# Name: ACTIVE SITE # Creating user name: schaft # Creation time: Wed Jul 2 14:26:39 2003 # Modifying user name: schaft # Modification time: Wed Jul 2 14:34:52 2003 @MOLECULE ACTIVE SITE 694 681 36 0 2 PROTEIN NO_CHARGES @DICT PROTEIN PROTEIN @ATOM 1 N 12.7740 -12.5160 8.9530 N.am 1 MET343 38.4400 BACKBONE|DICT|DIRECT 2 CA 12.8640 -12.0260 7.5790 C.3 1 MET343 38.5400 BACKBONE|DICT|DIRECT 3 C 12.3450 -13.0600 6.5850 C.2 1 MET343 35.5800 BACKBONE|DICT|DIRECT 4 O 11.7990 -12.7060 5.5400 O.2 1 MET343 35.9000 BACKBONE|DICT|DIRECT 5 CB 14.3090 -11.6420 7.2400 C.3 1 MET343 41.2300 DICT 6 CG 14.4980 -11.0690 5.8330 C.3 1 MET343 40.4500 DICT 7 SD 13.5070 -9.5840 5.4560 S.3 1 MET343 45.4000 DICT 8 CE 13.6050 -8.6680 7.0040 C.3 1 MET343 40.7200 DICT 9 N 9.9480 -15.1910 7.2460 N.am 2 LEU345 32.7700 BACKBONE|DICT|DIRECT 10 CA 8.4980 -15.1520 7.3910 C.3 2 LEU345 34.6200 BACKBONE|DICT|DIRECT 11 C 7.9110 -13.9480 6.6390 C.2 2 LEU345 33.5100 BACKBONE|DICT|DIRECT 12 O 6.9640 -14.0860 5.8710 O.2 2 LEU345 29.9300 BACKBONE|DICT|DIRECT 13 CB 8.1170 -15.0580 8.8720 C.3 2 LEU345 36.7300 DICT 14 CG 8.3790 -16.2910 9.7420 C.3 2 LEU345 38.9000 DICT 15 CD1 8.0070 -15.9730 11.1790 C.3 2 LEU345 39.8700 DICT 16 CD2 7.5690 -17.4760 9.2240 C.3 2 LEU345 41.0500 DICT 17 N 8.4900 -12.7730 6.8700 N.am 3 LEU346 30.4000 BACKBONE|DICT|DIRECT 18 CA 8.0250 -11.5440 6.2330 C.3 3 LEU346 31.8300 BACKBONE|DICT|DIRECT 19 C 8.1950 -11.5810 4.7210 C.2 3 LEU346 30.8900 BACKBONE|DICT|DIRECT 20 O 7.3300 -11.1130 3.9840 O.2 3 LEU346 29.0500 BACKBONE|DICT|DIRECT 21 CB 8.7720 -10.3410 6.8130 C.3 3 LEU346 28.4500 DICT 22 CG 8.5560 -10.0860 8.3110 C.3 3 LEU346 29.6700 DICT 23 CD1 9.2840 -8.8140 8.7050 C.3 3 LEU346 30.0000 DICT 24 CD2 7.0800 -9.9640 8.6300 C.3 3 LEU346 34.4500 DICT 25 N 9.3120 -12.1350 4.2630 N.am 4 THR347 30.5600 BACKBONE|DICT|DIRECT 26 CA 9.5750 -12.2400 2.8350 C.3 4 THR347 31.2100 BACKBONE|DICT|DIRECT 27 C 8.5300 -13.1310 2.1640 C.2 4 THR347 32.2700 BACKBONE|DICT|DIRECT 28 O 8.0170 -12.8080 1.0880 O.2 4 THR347 31.0800 BACKBONE|DICT|DIRECT 29 CB 10.9560 -12.8450 2.5720 C.3 4 THR347 30.4500 DICT 30 OG1 11.9710 -11.9270 3.0000 O.3 4 THR347 35.5100 DICT 31 CG2 11.1330 -13.1300 1.0950 C.3 4 THR347 34.5900 DICT 32 N 8.2290 -14.2580 2.8010 N.am 5 ASN348 29.2200 BACKBONE|DICT|DIRECT 33 CA 7.2550 -15.2000 2.2640 C.3 5 ASN348 32.5000 BACKBONE|DICT|DIRECT 34 C 5.8580 -14.5850 2.2750 C.2 5 ASN348 28.5700 BACKBONE|DICT|DIRECT 35 O 5.0640 -14.8060 1.3580 O.2 5 ASN348 32.7000 BACKBONE|DICT|DIRECT 36 CB 7.2580 -16.4970 3.0820 C.3 5 ASN348 30.8900 DICT 37 CG 6.1220 -17.4390 2.6850 C.2 5 ASN348 38.9800 DICT 38 OD1 5.0170 -17.3590 3.2220 O.2 5 ASN348 41.4900 DICT 39 ND2 6.3920 -18.3250 1.7350 N.am 5 ASN348 41.3800 DICT 40 N 5.5640 -13.8120 3.3170 N.am 6 LEU349 28.4100 BACKBONE|DICT|DIRECT 41 CA 4.2670 -13.1590 3.4350 C.3 6 LEU349 28.1700 BACKBONE|DICT|DIRECT 42 C 4.1290 -12.1030 2.3380 C.2 6 LEU349 27.9600 BACKBONE|DICT|DIRECT 43 O 3.1100 -12.0420 1.6450 O.2 6 LEU349 24.7700 BACKBONE|DICT|DIRECT 44 CB 4.1250 -12.5030 4.8110 C.3 6 LEU349 26.0800 DICT 45 CG 2.8490 -11.6820 5.0520 C.3 6 LEU349 33.5400 DICT 46 CD1 1.6160 -12.5670 4.8820 C.3 6 LEU349 28.2700 DICT 47 CD2 2.8760 -11.0860 6.4550 C.3 6 LEU349 32.7300 DICT 48 N 5.1650 -11.2800 2.1820 N.am 7 ALA350 28.3100 BACKBONE|DICT|DIRECT 49 CA 5.1620 -10.2240 1.1740 C.3 7 ALA350 28.6000 BACKBONE|DICT|DIRECT 50 C 4.9530 -10.8050 -0.2230 C.2 7 ALA350 29.1400 BACKBONE|DICT|DIRECT 51 O 4.1200 -10.3130 -0.9840 O.2 7 ALA350 31.2200 BACKBONE|DICT|DIRECT 52 CB 6.4740 -9.4420 1.2280 C.3 7 ALA350 27.9100 DICT 53 N 5.7050 -11.8480 -0.5560 N.am 8 ASP351 27.3800 BACKBONE|DICT|DIRECT 54 CA 5.5840 -12.4900 -1.8590 C.3 8 ASP351 29.8600 BACKBONE|DICT|DIRECT 55 C 4.1500 -12.9430 -2.1630 C.2 8 ASP351 30.6800 BACKBONE|DICT|DIRECT 56 O 3.6840 -12.7990 -3.2900 O.2 8 ASP351 28.0400 BACKBONE|DICT|DIRECT 57 CB 6.5290 -13.6930 -1.9490 C.3 8 ASP351 34.4200 DICT 58 CG 7.9900 -13.2850 -2.0140 C.2 8 ASP351 38.1700 DICT 59 OD1 8.2730 -12.0820 -2.2110 O.co2 8 ASP351 35.4200 DICT 60 OD2 8.8540 -14.1730 -1.8670 O.co2 8 ASP351 38.3600 DICT 61 N 1.3860 -11.7040 -0.6970 N.am 9 GLU353 24.4200 BACKBONE|DICT|DIRECT 62 CA 0.5340 -10.5100 -0.7240 C.3 9 GLU353 26.4100 BACKBONE|DICT|DIRECT 63 C 0.6140 -9.7890 -2.0640 C.2 9 GLU353 23.9600 BACKBONE|DICT|DIRECT 64 O -0.3500 -9.1610 -2.5150 O.2 9 GLU353 28.3900 BACKBONE|DICT|DIRECT 65 CB 0.9530 -9.5350 0.3760 C.3 9 GLU353 25.0000 DICT 66 CG 0.6290 -9.9930 1.7840 C.3 9 GLU353 28.2600 DICT 67 CD 0.8990 -8.9090 2.8090 C.2 9 GLU353 31.1400 DICT 68 OE1 -0.0210 -8.1090 3.0890 O.co2 9 GLU353 30.5700 DICT 69 OE2 2.0320 -8.8570 3.3290 O.co2 9 GLU353 29.9000 DICT 70 N 1.7770 -9.8730 -2.6920 N.am 10 LEU354 26.6600 BACKBONE|DICT|DIRECT 71 CA 2.0010 -9.2060 -3.9660 C.3 10 LEU354 26.8100 BACKBONE|DICT|DIRECT 72 C 1.0370 -9.6330 -5.0560 C.2 10 LEU354 27.9400 BACKBONE|DICT|DIRECT 73 O 0.5540 -8.8080 -5.8300 O.2 10 LEU354 24.1600 BACKBONE|DICT|DIRECT 74 CB 3.4310 -9.4530 -4.4400 C.3 10 LEU354 26.5900 DICT 75 CG 3.8510 -8.5900 -5.6310 C.3 10 LEU354 30.2300 DICT 76 CD1 3.7210 -7.1080 -5.2630 C.3 10 LEU354 27.3700 DICT 77 CD2 5.2730 -8.9390 -6.0200 C.3 10 LEU354 29.3900 DICT 78 N 4.7900 -0.7300 -4.3670 N.am 11 TRP383 26.1200 BACKBONE|DICT|DIRECT 79 CA 4.5040 -1.9790 -3.6660 C.3 11 TRP383 23.7000 BACKBONE|DICT|DIRECT 80 C 4.8340 -2.0250 -2.1820 C.2 11 TRP383 23.6700 BACKBONE|DICT|DIRECT 81 O 4.0020 -2.4650 -1.3990 O.2 11 TRP383 23.2400 BACKBONE|DICT|DIRECT 82 CB 5.1480 -3.1600 -4.4050 C.3 11 TRP383 22.3200 DICT 83 CG 6.6090 -3.2780 -4.2200 C.2 11 TRP383 24.2300 DICT 84 CD1 7.5820 -2.7520 -5.0170 C.2 11 TRP383 24.3600 DICT 85 CD2 7.2770 -3.9850 -3.1790 C.ar 11 TRP383 27.1000 DICT 86 NE1 8.8200 -3.0930 -4.5350 N.pl3 11 TRP383 27.2400 DICT 87 CE2 8.6610 -3.8490 -3.4040 C.ar 11 TRP383 28.1200 DICT 88 CE3 6.8380 -4.7240 -2.0710 C.ar 11 TRP383 26.6700 DICT 89 CZ2 9.6120 -4.4250 -2.5640 C.ar 11 TRP383 28.6400 DICT 90 CZ3 7.7850 -5.2960 -1.2380 C.ar 11 TRP383 27.9600 DICT 91 CH2 9.1550 -5.1430 -1.4870 C.ar 11 TRP383 29.4000 DICT 92 N 6.0210 -1.5710 -1.7730 N.am 12 LEU384 20.1400 BACKBONE|DICT|DIRECT 93 CA 6.3430 -1.6220 -0.3450 C.3 12 LEU384 22.5300 BACKBONE|DICT|DIRECT 94 C 5.5530 -0.6020 0.4690 C.2 12 LEU384 19.3100 BACKBONE|DICT|DIRECT 95 O 5.1850 -0.8730 1.6110 O.2 12 LEU384 23.3500 BACKBONE|DICT|DIRECT 96 CB 7.8460 -1.4420 -0.1000 C.3 12 LEU384 25.3100 DICT 97 CG 8.3020 -1.6880 1.3520 C.3 12 LEU384 27.5200 DICT 98 CD1 7.7510 -3.0280 1.8700 C.3 12 LEU384 29.5900 DICT 99 CD2 9.8150 -1.6880 1.4140 C.3 12 LEU384 26.2800 DICT 100 N 2.2910 -2.2610 1.0380 N.am 13 LEU387 22.4100 BACKBONE|DICT|DIRECT 101 CA 2.3460 -3.3020 2.0690 C.3 13 LEU387 22.6900 BACKBONE|DICT|DIRECT 102 C 2.4230 -2.6730 3.4550 C.2 13 LEU387 26.3400 BACKBONE|DICT|DIRECT 103 O 1.7660 -3.1270 4.4020 O.2 13 LEU387 23.6400 BACKBONE|DICT|DIRECT 104 CB 3.5720 -4.2030 1.8810 C.3 13 LEU387 24.4800 DICT 105 CG 3.5470 -5.1400 0.6720 C.3 13 LEU387 23.5400 DICT 106 CD1 4.7770 -6.0420 0.7240 C.3 13 LEU387 26.2400 DICT 107 CD2 2.2710 -5.9620 0.6690 C.3 13 LEU387 26.4800 DICT 108 N 3.2290 -1.6190 3.5720 N.am 14 MET388 23.8900 BACKBONE|DICT|DIRECT 109 CA 3.4020 -0.9460 4.8510 C.3 14 MET388 24.0600 BACKBONE|DICT|DIRECT 110 C 2.1410 -0.2380 5.3370 C.2 14 MET388 23.2400 BACKBONE|DICT|DIRECT 111 O 1.8190 -0.3090 6.5210 O.2 14 MET388 25.4600 BACKBONE|DICT|DIRECT 112 CB 4.5670 0.0460 4.7770 C.3 14 MET388 23.8300 DICT 113 CG 5.9180 -0.6150 4.7650 C.3 14 MET388 23.8500 DICT 114 SD 7.2100 0.6550 4.7520 S.3 14 MET388 26.9100 DICT 115 CE 8.6130 -0.2880 5.0950 C.3 14 MET388 21.7000 DICT 116 N -0.8390 -1.0880 4.7070 N.am 15 GLY390 26.9900 BACKBONE|DICT|DIRECT 117 CA -1.7700 -2.1290 5.1080 C.3 15 GLY390 28.8200 BACKBONE|DICT|DIRECT 118 C -1.3880 -2.6130 6.4970 C.2 15 GLY390 29.9000 BACKBONE|DICT|DIRECT 119 O -2.2450 -2.8120 7.3610 O.2 15 GLY390 29.1400 BACKBONE|DICT|DIRECT 120 N -0.0880 -2.7840 6.7160 N.am 16 LEU391 26.3400 BACKBONE|DICT|DIRECT 121 CA 0.4350 -3.2420 8.0010 C.3 16 LEU391 29.3100 BACKBONE|DICT|DIRECT 122 C 0.0840 -2.2630 9.1220 C.2 16 LEU391 30.7200 BACKBONE|DICT|DIRECT 123 O -0.3660 -2.6620 10.2020 O.2 16 LEU391 28.7300 BACKBONE|DICT|DIRECT 124 CB 1.9550 -3.3970 7.9150 C.3 16 LEU391 28.2000 DICT 125 CG 2.6850 -3.6780 9.2260 C.3 16 LEU391 31.0800 DICT 126 CD1 2.1970 -5.0020 9.8100 C.3 16 LEU391 26.1400 DICT 127 CD2 4.1870 -3.7130 8.9750 C.3 16 LEU391 25.1000 DICT 128 N -3.7840 -2.4950 9.9740 N.am 17 ARG394 31.7900 BACKBONE|DICT|DIRECT 129 CA -4.2340 -3.6040 10.8030 C.3 17 ARG394 36.7100 BACKBONE|DICT|DIRECT 130 C -3.6100 -3.6350 12.1970 C.2 17 ARG394 36.6600 BACKBONE|DICT|DIRECT 131 O -4.0750 -4.3670 13.0660 O.2 17 ARG394 37.1000 BACKBONE|DICT|DIRECT 132 CB -4.0280 -4.9430 10.0820 C.3 17 ARG394 36.5600 DICT 133 CG -2.6070 -5.3230 9.7810 C.3 17 ARG394 36.8100 DICT 134 CD -2.5920 -6.4640 8.7640 C.3 17 ARG394 36.7900 DICT 135 NE -1.2390 -6.8920 8.4340 N.pl3 17 ARG394 34.1600 DICT 136 CZ -0.6570 -6.6840 7.2550 C.cat 17 ARG394 31.6300 DICT 137 NH1 -1.3140 -6.0490 6.2970 N.pl3 17 ARG394 31.8100 DICT 138 NH2 0.5770 -7.1150 7.0380 N.pl3 17 ARG394 30.5000 DICT 139 N 3.0910 -4.6700 16.1030 N.am 18 LEU402 28.4500 BACKBONE|DICT|DIRECT 140 CA 2.8370 -4.6740 14.6650 C.3 18 LEU402 28.7000 BACKBONE|DICT|DIRECT 141 C 2.2330 -6.0180 14.3100 C.2 18 LEU402 30.0300 BACKBONE|DICT|DIRECT 142 O 2.8460 -7.0600 14.5540 O.2 18 LEU402 31.2800 BACKBONE|DICT|DIRECT 143 CB 4.1400 -4.4850 13.8840 C.3 18 LEU402 29.0000 DICT 144 CG 4.7580 -3.0920 14.0470 C.3 18 LEU402 24.4600 DICT 145 CD1 6.1030 -3.0240 13.3280 C.3 18 LEU402 27.5600 DICT 146 CD2 3.7920 -2.0550 13.5010 C.3 18 LEU402 25.0500 DICT 147 N 1.8630 -8.2250 11.7510 N.am 19 PHE404 29.3800 BACKBONE|DICT|DIRECT 148 CA 2.3140 -8.5890 10.4200 C.3 19 PHE404 29.2700 BACKBONE|DICT|DIRECT 149 C 1.2880 -9.5140 9.7730 C.2 19 PHE404 31.2200 BACKBONE|DICT|DIRECT 150 O 1.1040 -9.5100 8.5560 O.2 19 PHE404 28.1000 BACKBONE|DICT|DIRECT 151 CB 3.6800 -9.2620 10.5100 C.3 19 PHE404 29.9200 DICT 152 CG 4.7840 -8.3300 10.9430 C.ar 19 PHE404 30.8100 DICT 153 CD1 5.3270 -7.4110 10.0460 C.ar 19 PHE404 32.5300 DICT 154 CD2 5.2740 -8.3650 12.2450 C.ar 19 PHE404 32.5100 DICT 155 CE1 6.3430 -6.5370 10.4400 C.ar 19 PHE404 30.2300 DICT 156 CE2 6.2940 -7.4920 12.6540 C.ar 19 PHE404 34.8600 DICT 157 CZ 6.8290 -6.5750 11.7430 C.ar 19 PHE404 31.0600 DICT 158 N 14.5900 -8.3270 14.6490 N.am 20 VAL418 64.5300 BACKBONE|DICT|DIRECT 159 CA 14.2960 -8.5590 13.2350 C.3 20 VAL418 59.5800 BACKBONE|DICT|DIRECT 160 C 15.2180 -7.6950 12.3720 C.2 20 VAL418 58.3900 BACKBONE|DICT|DIRECT 161 O 15.2780 -6.4730 12.5300 O.2 20 VAL418 55.7900 BACKBONE|DICT|DIRECT 162 CB 12.8050 -8.2510 12.8960 C.3 20 VAL418 59.0700 DICT 163 CG1 12.4500 -6.8360 13.3010 C.3 20 VAL418 57.9800 DICT 164 CG2 12.5510 -8.4540 11.4080 C.3 20 VAL418 53.2200 DICT 165 N 15.9420 -8.3460 11.4670 N.am 21 GLU419 55.9800 BACKBONE|DICT|DIRECT 166 CA 16.8820 -7.6610 10.5870 C.3 21 GLU419 54.0500 BACKBONE|DICT|DIRECT 167 C 16.2400 -6.6130 9.6790 C.2 21 GLU419 51.6100 BACKBONE|DICT|DIRECT 168 O 15.1440 -6.8130 9.1470 O.2 21 GLU419 49.0400 BACKBONE|DICT|DIRECT 169 CB 17.6280 -8.6840 9.7280 C.3 21 GLU419 57.4200 DICT 170 CG 16.8640 -9.1120 8.4850 C.3 21 GLU419 60.8800 DICT 171 CD 17.6570 -10.0550 7.6020 C.2 21 GLU419 63.8300 DICT 172 OE1 17.9100 -11.2030 8.0290 O.co2 21 GLU419 64.7500 DICT 173 OE2 18.0250 -9.6470 6.4790 O.co2 21 GLU419 63.8200 DICT 174 N 16.9440 -5.4980 9.5080 N.am 22 GLY420 48.8600 BACKBONE|DICT|DIRECT 175 CA 16.4620 -4.4250 8.6590 C.3 22 GLY420 45.6900 BACKBONE|DICT|DIRECT 176 C 15.3740 -3.5650 9.2710 C.2 22 GLY420 43.9800 BACKBONE|DICT|DIRECT 177 O 14.8960 -2.6280 8.6360 O.2 22 GLY420 41.6400 BACKBONE|DICT|DIRECT 178 N 14.9820 -3.8620 10.5050 N.am 23 MET421 42.8000 BACKBONE|DICT|DIRECT 179 CA 13.9280 -3.0860 11.1400 C.3 23 MET421 42.0600 BACKBONE|DICT|DIRECT 180 C 14.4030 -2.2740 12.3300 C.2 23 MET421 41.6600 BACKBONE|DICT|DIRECT 181 O 13.5920 -1.8210 13.1290 O.2 23 MET421 39.9900 BACKBONE|DICT|DIRECT 182 CB 12.7850 -4.0070 11.5710 C.3 23 MET421 42.3400 DICT 183 CG 12.0680 -4.6970 10.4120 C.3 23 MET421 37.9300 DICT 184 SD 10.4070 -5.2300 10.8620 S.3 23 MET421 38.7700 DICT 185 CE 9.4810 -3.6340 10.7830 C.3 23 MET421 35.9900 DICT 186 N 12.8240 1.2850 11.2140 N.am 24 ILE424 36.1500 BACKBONE|DICT|DIRECT 187 CA 11.4280 1.3100 10.7890 C.3 24 ILE424 31.6700 BACKBONE|DICT|DIRECT 188 C 10.3690 0.7010 11.7030 C.2 24 ILE424 28.7900 BACKBONE|DICT|DIRECT 189 O 9.2070 1.1090 11.6480 O.2 24 ILE424 26.5600 BACKBONE|DICT|DIRECT 190 CB 11.2810 0.7540 9.3640 C.3 24 ILE424 34.0100 DICT 191 CG1 11.6820 -0.7160 9.3130 C.3 24 ILE424 35.3100 DICT 192 CG2 12.1190 1.6020 8.4120 C.3 24 ILE424 33.3200 DICT 193 CD1 11.3360 -1.3780 7.9950 C.3 24 ILE424 35.8400 DICT 194 N 6.9290 2.5690 12.0750 N.am 25 LEU428 25.1700 BACKBONE|DICT|DIRECT 195 CA 5.6510 1.9590 11.7470 C.3 25 LEU428 27.5700 BACKBONE|DICT|DIRECT 196 C 4.6890 2.0780 12.9330 C.2 25 LEU428 29.5800 BACKBONE|DICT|DIRECT 197 O 3.5210 2.4090 12.7610 O.2 25 LEU428 26.5000 BACKBONE|DICT|DIRECT 198 CB 5.8580 0.4920 11.3490 C.3 25 LEU428 27.8800 DICT 199 CG 6.5180 0.3500 9.9740 C.3 25 LEU428 26.5800 DICT 200 CD1 7.1560 -1.0290 9.7990 C.3 25 LEU428 27.6900 DICT 201 CD2 5.4720 0.5950 8.9110 C.3 25 LEU428 25.6000 DICT 202 N 9.4450 5.4530 5.1840 N.am 26 MET517 20.9200 BACKBONE|DICT|DIRECT 203 CA 9.5860 4.1020 5.7010 C.3 26 MET517 24.4000 BACKBONE|DICT|DIRECT 204 C 9.8770 3.1160 4.5820 C.2 26 MET517 23.3000 BACKBONE|DICT|DIRECT 205 O 10.6900 2.2150 4.7470 O.2 26 MET517 25.8500 BACKBONE|DICT|DIRECT 206 CB 8.3140 3.7030 6.4430 C.3 26 MET517 24.0100 DICT 207 CG 8.0830 4.5710 7.6680 C.3 26 MET517 26.9300 DICT 208 SD 6.9160 3.8880 8.8050 S.3 26 MET517 26.5700 DICT 209 CE 5.3910 4.0500 7.8240 C.3 26 MET517 23.5800 DICT 210 N 13.5510 3.4490 3.5210 N.am 27 LYS520 22.9200 BACKBONE|DICT|DIRECT 211 CA 14.4440 2.8380 4.5040 C.3 27 LYS520 26.2400 BACKBONE|DICT|DIRECT 212 C 14.3780 1.3130 4.3910 C.2 27 LYS520 27.5000 BACKBONE|DICT|DIRECT 213 O 15.3930 0.6260 4.5140 O.2 27 LYS520 27.0600 BACKBONE|DICT|DIRECT 214 CB 14.0600 3.2590 5.9290 C.3 27 LYS520 27.2600 DICT 215 CG 14.0960 4.7670 6.1900 C.3 27 LYS520 33.4600 DICT 216 CD 15.4400 5.3770 5.8280 C.3 27 LYS520 41.9500 DICT 217 CE 16.5270 4.9740 6.8180 C.3 27 LYS520 43.3700 DICT 218 NZ 17.3380 6.1460 7.2710 N.4 27 LYS520 47.4100 DICT 219 N 13.1830 0.7850 4.1570 N.am 28 GLY521 25.4100 BACKBONE|DICT|DIRECT 220 CA 13.0410 -0.6550 4.0190 C.3 28 GLY521 26.3600 BACKBONE|DICT|DIRECT 221 C 13.7330 -1.1640 2.7690 C.2 28 GLY521 26.9200 BACKBONE|DICT|DIRECT 222 O 14.4020 -2.2050 2.7910 O.2 28 GLY521 26.7600 BACKBONE|DICT|DIRECT 223 N 13.5800 -0.4390 1.6670 N.am 29 MET522 25.7300 BACKBONE|DICT|DIRECT 224 CA 14.2060 -0.8420 0.4180 C.3 29 MET522 27.7700 BACKBONE|DICT|DIRECT 225 C 15.7210 -0.8010 0.5280 C.2 29 MET522 29.2600 BACKBONE|DICT|DIRECT 226 O 16.4180 -1.5900 -0.1130 O.2 29 MET522 31.9000 BACKBONE|DICT|DIRECT 227 CB 13.7460 0.0620 -0.7250 C.3 29 MET522 27.0200 DICT 228 CG 12.3060 -0.1720 -1.1190 C.3 29 MET522 26.4100 DICT 229 SD 12.0630 -1.7470 -1.9630 S.3 29 MET522 27.3000 DICT 230 CE 10.6200 -1.3160 -2.9520 C.3 29 MET522 32.8900 DICT 231 N 17.5000 -1.6340 3.0590 N.am 30 HIS524 36.1800 BACKBONE|DICT|DIRECT 232 CA 17.9340 -2.9060 3.6240 C.3 30 HIS524 39.1300 BACKBONE|DICT|DIRECT 233 C 17.7690 -4.0520 2.6300 C.2 30 HIS524 37.9900 BACKBONE|DICT|DIRECT 234 O 18.7040 -4.8130 2.3880 O.2 30 HIS524 37.6700 BACKBONE|DICT|DIRECT 235 CB 17.1570 -3.2410 4.8940 C.3 30 HIS524 40.5300 DICT 236 CG 17.5400 -4.5600 5.4900 C.2 30 HIS524 48.6300 DICT 237 N1 16.7250 -5.6700 5.4290 N.2 30 HIS524 49.4300 DICT 238 CD2 18.6710 -4.9580 6.1210 C.2 30 HIS524 49.0700 DICT 239 CE1 17.3370 -6.6950 5.9960 C.2 30 HIS524 51.2000 DICT 240 N2 18.5190 -6.2890 6.4240 N.pl3 30 HIS524 52.5800 DICT 241 N 16.5800 -4.1720 2.0520 N.am 31 LEU525 36.9100 BACKBONE|DICT|DIRECT 242 CA 16.3110 -5.2400 1.1010 C.3 31 LEU525 36.9000 BACKBONE|DICT|DIRECT 243 C 17.3380 -5.2760 -0.0290 C.2 31 LEU525 41.0800 BACKBONE|DICT|DIRECT 244 O 17.7230 -6.3490 -0.4960 O.2 31 LEU525 40.2700 BACKBONE|DICT|DIRECT 245 CB 14.8960 -5.0920 0.5310 C.3 31 LEU525 35.5900 DICT 246 CG 13.7470 -5.2250 1.5430 C.3 31 LEU525 32.6300 DICT 247 CD1 12.4150 -5.0870 0.8280 C.3 31 LEU525 31.1100 DICT 248 CD2 13.8210 -6.5730 2.2550 C.3 31 LEU525 35.5900 DICT 249 N 20.8150 -6.8050 0.6950 N.am 32 MET528 64.2500 BACKBONE|DICT|DIRECT 250 CA 20.8260 -8.2630 0.8050 C.3 32 MET528 67.7700 BACKBONE|DICT|DIRECT 251 C 20.2060 -8.8350 -0.4700 C.2 32 MET528 70.2900 BACKBONE|DICT|DIRECT 252 O 19.6490 -9.9350 -0.4700 O.2 32 MET528 71.9200 BACKBONE|DICT|DIRECT 253 CB 20.0130 -8.7140 2.0250 C.3 32 MET528 67.5500 DICT 254 CG 18.7160 -7.9400 2.2390 C.3 32 MET528 69.5800 DICT 255 SD 17.3740 -8.9020 3.0000 S.3 32 MET528 70.2700 DICT 256 CE 16.7100 -9.7460 1.5710 C.3 32 MET528 71.4400 DICT 257 N 19.4070 -10.5210 -4.0510 N.am 33 CYS530 74.8300 BACKBONE|DICT|DIRECT 258 CA 19.7560 -11.8070 -4.6560 C.3 33 CYS530 76.9300 BACKBONE|DICT|DIRECT 259 C 20.5810 -11.5550 -5.9200 C.2 33 CYS530 78.2400 BACKBONE|DICT|DIRECT 260 O 20.7200 -10.4110 -6.3560 O.2 33 CYS530 79.1400 BACKBONE|DICT|DIRECT 261 CB 18.4810 -12.5780 -5.0310 C.3 33 CYS530 77.2400 DICT 262 SG 17.9270 -13.8250 -3.8350 S.3 33 CYS530 79.1800 DICT 263 N 12.1510 -7.4530 -10.3740 N.am 34 LEU536 48.7200 BACKBONE|DICT|DIRECT 264 CA 10.7800 -7.2070 -9.9410 C.3 34 LEU536 44.8800 BACKBONE|DICT|DIRECT 265 C 9.9130 -6.7650 -11.1120 C.2 34 LEU536 43.0800 BACKBONE|DICT|DIRECT 266 O 8.7660 -7.1950 -11.2490 O.2 34 LEU536 41.4700 BACKBONE|DICT|DIRECT 267 CB 10.7590 -6.1290 -8.8550 C.3 34 LEU536 43.9200 DICT 268 CG 9.7460 -6.2440 -7.7100 C.3 34 LEU536 42.9300 DICT 269 CD1 9.3980 -4.8430 -7.2390 C.3 34 LEU536 43.0000 DICT 270 CD2 8.5000 -6.9870 -8.1480 C.3 34 LEU536 39.7500 DICT 271 N 8.6720 -9.6770 -13.0810 N.am 35 LEU539 41.4900 BACKBONE|DICT|DIRECT 272 CA 7.7230 -10.4900 -12.3280 C.3 35 LEU539 39.0100 BACKBONE|DICT|DIRECT 273 C 6.3700 -9.7840 -12.3310 C.2 35 LEU539 36.2100 BACKBONE|DICT|DIRECT 274 O 5.3270 -10.4020 -12.5460 O.2 35 LEU539 35.2100 BACKBONE|DICT|DIRECT 275 CB 8.2130 -10.6830 -10.8900 C.3 35 LEU539 41.8200 DICT 276 CG 7.2490 -11.3980 -9.9390 C.3 35 LEU539 46.4300 DICT 277 CD1 6.7770 -12.7110 -10.5590 C.3 35 LEU539 47.4800 DICT 278 CD2 7.9520 -11.6520 -8.6050 C.3 35 LEU539 46.3000 DICT 279 C10 8.0530 -3.8680 7.5670 C.3 36 OHT1 26.2200 280 C9 8.1810 -5.3560 7.3890 C.3 36 OHT1 23.3100 281 C8 8.8420 -5.7210 6.0760 C.2 36 OHT1 25.2200 282 C7 8.1870 -6.3900 5.0820 C.2 36 OHT1 24.6300 283 C17 8.8900 -7.0230 3.9620 C.ar 36 OHT1 26.5400 284 C22 8.4450 -6.8610 2.6430 C.ar 36 OHT1 27.8900 285 C21 9.0800 -7.4680 1.5960 C.ar 36 OHT1 26.9800 286 C20 10.2040 -8.2770 1.8370 C.ar 36 OHT1 28.1100 287 O20 10.7750 -8.8870 0.7570 O.3 36 OHT1 31.9700 288 C23 10.3790 -8.5160 -0.5600 C.3 36 OHT1 40.1000 289 C24 11.5380 -8.8410 -1.4630 C.3 36 OHT1 45.2100 290 N24 11.5880 -10.2200 -1.8650 N.3 36 OHT1 50.1100 291 C26 12.9850 -10.6240 -2.0610 C.3 36 OHT1 52.7600 292 C25 10.8690 -10.4440 -3.1200 C.3 36 OHT1 52.0500 293 C19 10.6610 -8.4470 3.1340 C.ar 36 OHT1 28.1200 294 C18 10.0080 -7.8290 4.1630 C.ar 36 OHT1 26.7600 295 C1 6.6890 -6.5660 5.0330 C.ar 36 OHT1 24.1400 296 C6 5.8540 -5.4670 5.2560 C.ar 36 OHT1 25.1100 297 C5 4.4710 -5.5680 5.1730 C.ar 36 OHT1 27.0400 298 C4 3.8880 -6.8150 4.8520 C.ar 36 OHT1 29.5800 299 O4 2.5370 -6.9550 4.7390 O.3 36 OHT1 28.9500 300 C3 4.6940 -7.9460 4.6220 C.ar 36 OHT1 26.3600 301 C2 6.0880 -7.8230 4.7120 C.ar 36 OHT1 26.1700 302 C11 10.2670 -5.2800 5.9790 C.ar 36 OHT1 27.8500 303 C12 11.1860 -5.5210 6.9930 C.ar 36 OHT1 28.0400 304 C13 12.5060 -5.0630 6.9140 C.ar 36 OHT1 31.3000 305 C14 12.9300 -4.3530 5.8160 C.ar 36 OHT1 30.4400 306 C15 12.0380 -4.0980 4.7930 C.ar 36 OHT1 30.6000 307 C16 10.7200 -4.5510 4.8590 C.ar 36 OHT1 28.5900 308 H 12.4398 -13.4412 9.1330 H 1 MET343 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 309 HA 12.2379 -11.1255 7.4952 H 1 MET343 0.0000 BACKBONE|DICT|DIRECT 310 HB2 14.9347 -12.5421 7.3317 H 1 MET343 0.0000 DICT 311 HB1 14.6439 -10.8872 7.9667 H 1 MET343 0.0000 DICT 312 HG2 14.2273 -11.8511 5.1084 H 1 MET343 0.0000 DICT 313 HG1 15.5599 -10.8087 5.7119 H 1 MET343 0.0000 DICT 314 LPD2 12.8652 -9.7470 5.3058 LP 1 MET343 0.0000 DICT|ESSENTIAL 315 LPD1 13.7768 -9.2309 4.9426 LP 1 MET343 0.0000 DICT|ESSENTIAL 316 HE3 13.1709 -9.2711 7.8150 H 1 MET343 0.0000 DICT 317 HE2 13.0460 -7.7255 6.9084 H 1 MET343 0.0000 DICT 318 HE1 14.6580 -8.4480 7.2339 H 1 MET343 0.0000 DICT 319 H 10.4090 -14.5319 6.6518 H 2 LEU345 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 320 HA 8.0755 -16.0763 6.9700 H 2 LEU345 0.0000 BACKBONE|DICT|DIRECT 321 HB2 7.0401 -14.8396 8.9234 H 2 LEU345 0.0000 DICT 322 HB1 8.6821 -14.2203 9.3065 H 2 LEU345 0.0000 DICT 323 HG 9.4484 -16.5446 9.6963 H 2 LEU345 0.0000 DICT 324 HD13 8.6239 -15.1373 11.5411 H 2 LEU345 0.0000 DICT 325 HD12 8.1832 -16.8581 11.8079 H 2 LEU345 0.0000 DICT 326 HD11 6.9444 -15.6931 11.2294 H 2 LEU345 0.0000 DICT 327 HD23 6.4968 -17.2341 9.2672 H 2 LEU345 0.0000 DICT 328 HD22 7.7710 -18.3591 9.8480 H 2 LEU345 0.0000 DICT 329 HD21 7.8553 -17.6891 8.1835 H 2 LEU345 0.0000 DICT 330 H 9.2667 -12.7300 7.4984 H 3 LEU346 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 331 HA 6.9534 -11.4295 6.4533 H 3 LEU346 0.0000 BACKBONE|DICT|DIRECT 332 HB2 8.4453 -9.4440 6.2664 H 3 LEU346 0.0000 DICT 333 HB1 9.8480 -10.4991 6.6482 H 3 LEU346 0.0000 DICT 334 HG 8.9718 -10.9299 8.8809 H 3 LEU346 0.0000 DICT 335 HD13 10.3599 -8.9315 8.5086 H 3 LEU346 0.0000 DICT 336 HD12 9.1261 -8.6178 9.7758 H 3 LEU346 0.0000 DICT 337 HD11 8.8937 -7.9708 8.1163 H 3 LEU346 0.0000 DICT 338 HD23 6.6526 -9.1189 8.0704 H 3 LEU346 0.0000 DICT 339 HD22 6.9510 -9.7921 9.7088 H 3 LEU346 0.0000 DICT 340 HD21 6.5647 -10.8923 8.3424 H 3 LEU346 0.0000 DICT 341 H 9.9860 -12.4871 4.9124 H 4 THR347 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 342 HA 9.5318 -11.2335 2.3935 H 4 THR347 0.0000 BACKBONE|DICT|DIRECT 343 HB 11.0520 -13.7844 3.1362 H 4 THR347 0.0000 DICT 344 HG1 12.8278 -12.3034 2.8364 H 4 THR347 0.0000 DICT|ESSENTIAL 345 HG22 12.1646 -12.8918 0.7967 H 4 THR347 0.0000 DICT 346 HG21 10.4317 -12.5115 0.5156 H 4 THR347 0.0000 DICT 347 HG23 10.9312 -14.1936 0.9000 H 4 THR347 0.0000 DICT 348 H 8.6812 -14.4644 3.6687 H 5 ASN348 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 349 HA 7.5296 -15.4360 1.2253 H 5 ASN348 0.0000 BACKBONE|DICT|DIRECT 350 HB2 7.1505 -16.2433 4.1469 H 5 ASN348 0.0000 DICT 351 HB1 8.2165 -17.0127 2.9229 H 5 ASN348 0.0000 DICT 352 HD21 7.3011 -18.3508 1.3191 H 5 ASN348 0.0000 DICT|ESSENTIAL 353 HD22 5.6864 -18.9670 1.4349 H 5 ASN348 0.0000 DICT|ESSENTIAL 354 H 6.2475 -13.6763 4.0342 H 6 LEU349 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 355 HA 3.4735 -13.9111 3.3139 H 6 LEU349 0.0000 BACKBONE|DICT|DIRECT 356 HB2 4.9853 -11.8320 4.9515 H 6 LEU349 0.0000 DICT 357 HB1 4.1559 -13.3018 5.5666 H 6 LEU349 0.0000 DICT 358 HG 2.8054 -10.8647 4.3171 H 6 LEU349 0.0000 DICT 359 HD13 1.5900 -12.9666 3.8575 H 6 LEU349 0.0000 DICT 360 HD12 0.7094 -11.9721 5.0667 H 6 LEU349 0.0000 DICT 361 HD11 1.6606 -13.3997 5.5994 H 6 LEU349 0.0000 DICT 362 HD23 2.9222 -11.8968 7.1969 H 6 LEU349 0.0000 DICT 363 HD22 1.9653 -10.4911 6.6183 H 6 LEU349 0.0000 DICT 364 HD21 3.7599 -10.4401 6.5621 H 6 LEU349 0.0000 DICT 365 H 5.9659 -11.3885 2.7710 H 7 ALA350 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 366 HA 4.3328 -9.5351 1.3928 H 7 ALA350 0.0000 BACKBONE|DICT|DIRECT 367 HB3 7.3153 -10.1236 1.0341 H 7 ALA350 0.0000 DICT 368 HB2 6.5906 -8.9898 2.2239 H 7 ALA350 0.0000 DICT 369 HB1 6.4604 -8.6498 0.4649 H 7 ALA350 0.0000 DICT 370 H 6.3696 -12.2010 0.1025 H 8 ASP351 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 371 HA 5.8787 -11.7572 -2.6246 H 8 ASP351 0.0000 BACKBONE|DICT|DIRECT 372 HB2 6.2831 -14.2671 -2.8545 H 8 ASP351 0.0000 DICT 373 HB1 6.3792 -14.3257 -1.0618 H 8 ASP351 0.0000 DICT 374 H 1.8984 -11.9712 -1.5131 H 9 GLU353 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 375 HA -0.5067 -10.8215 -0.5511 H 9 GLU353 0.0000 BACKBONE|DICT|DIRECT 376 HB2 0.4394 -8.5783 0.2000 H 9 GLU353 0.0000 DICT 377 HB1 2.0405 -9.3857 0.3058 H 9 GLU353 0.0000 DICT 378 HG2 1.2477 -10.8704 2.0235 H 9 GLU353 0.0000 DICT 379 HG1 -0.4344 -10.2702 1.8317 H 9 GLU353 0.0000 DICT 380 H 2.5171 -10.4061 -2.2820 H 10 LEU354 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 381 HA 1.8680 -8.1262 -3.8041 H 10 LEU354 0.0000 BACKBONE|DICT|DIRECT 382 HB2 3.5211 -10.5101 -4.7304 H 10 LEU354 0.0000 DICT 383 HB1 4.1136 -9.2431 -3.6033 H 10 LEU354 0.0000 DICT 384 HG 3.1879 -8.8021 -6.4826 H 10 LEU354 0.0000 DICT 385 HD13 2.6742 -6.8833 -5.0108 H 10 LEU354 0.0000 DICT 386 HD12 4.0332 -6.4893 -6.1172 H 10 LEU354 0.0000 DICT 387 HD11 4.3623 -6.8876 -4.3969 H 10 LEU354 0.0000 DICT 388 HD23 5.9449 -8.7371 -5.1728 H 10 LEU354 0.0000 DICT 389 HD22 5.5774 -8.3286 -6.8830 H 10 LEU354 0.0000 DICT 390 HD21 5.3292 -10.0047 -6.2867 H 10 LEU354 0.0000 DICT 391 H 5.2233 0.0286 -3.8804 H 11 TRP383 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 392 HA 3.4145 -2.1154 -3.7315 H 11 TRP383 0.0000 BACKBONE|DICT|DIRECT 393 HB2 4.9466 -3.0431 -5.4801 H 11 TRP383 0.0000 DICT 394 HB1 4.6802 -4.0875 -4.0431 H 11 TRP383 0.0000 DICT 395 HD1 7.4026 -2.1493 -5.9061 H 11 TRP383 0.0000 DICT 396 HE1 9.7215 -2.8246 -4.9548 H 11 TRP383 0.0000 DICT|ESSENTIAL 397 HE3 5.7795 -4.8450 -1.8707 H 11 TRP383 0.0000 DICT 398 HZ2 10.6731 -4.3104 -2.7540 H 11 TRP383 0.0000 DICT 399 HZ3 7.4606 -5.8718 -0.3788 H 11 TRP383 0.0000 DICT 400 HH2 9.8703 -5.6019 -0.8141 H 11 TRP383 0.0000 DICT 401 H 6.6787 -1.2026 -2.4300 H 12 LEU384 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 402 HA 6.0627 -2.6223 0.0166 H 12 LEU384 0.0000 BACKBONE|DICT|DIRECT 403 HB2 8.1154 -0.4109 -0.3725 H 12 LEU384 0.0000 DICT 404 HB1 8.3849 -2.1460 -0.7511 H 12 LEU384 0.0000 DICT 405 HG 7.9179 -0.8772 1.9885 H 12 LEU384 0.0000 DICT 406 HD13 6.6515 -3.0051 1.8487 H 12 LEU384 0.0000 DICT 407 HD12 8.0944 -3.1913 2.9022 H 12 LEU384 0.0000 DICT 408 HD11 8.1132 -3.8456 1.2295 H 12 LEU384 0.0000 DICT 409 HD23 10.2081 -2.4920 0.7745 H 12 LEU384 0.0000 DICT 410 HD22 10.1395 -1.8533 2.4520 H 12 LEU384 0.0000 DICT 411 HD21 10.1965 -0.7187 1.0606 H 12 LEU384 0.0000 DICT 412 H 2.2214 -1.2990 1.3020 H 13 LEU387 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 413 HA 1.4353 -3.9149 1.9993 H 13 LEU387 0.0000 BACKBONE|DICT|DIRECT 414 HB2 3.6731 -4.8236 2.7836 H 13 LEU387 0.0000 DICT 415 HB1 4.4537 -3.5527 1.7825 H 13 LEU387 0.0000 DICT 416 HG 3.5818 -4.5402 -0.2494 H 13 LEU387 0.0000 DICT 417 HD13 5.6864 -5.4243 0.6875 H 13 LEU387 0.0000 DICT 418 HD12 4.7651 -6.7282 -0.1357 H 13 LEU387 0.0000 DICT 419 HD11 4.7660 -6.6237 1.6576 H 13 LEU387 0.0000 DICT 420 HD23 2.2243 -6.5698 1.5846 H 13 LEU387 0.0000 DICT 421 HD22 2.2625 -6.6227 -0.2104 H 13 LEU387 0.0000 DICT 422 HD21 1.4015 -5.2893 0.6306 H 13 LEU387 0.0000 DICT 423 H 3.7227 -1.2850 2.7690 H 14 MET388 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 424 HA 3.6560 -1.7149 5.5955 H 14 MET388 0.0000 BACKBONE|DICT|DIRECT 425 HB2 4.5131 0.7122 5.6507 H 14 MET388 0.0000 DICT 426 HB1 4.4614 0.6391 3.8567 H 14 MET388 0.0000 DICT 427 HG2 6.0114 -1.2426 3.8664 H 14 MET388 0.0000 DICT 428 HG1 6.0281 -1.2412 5.6626 H 14 MET388 0.0000 DICT 429 LPD2 7.1025 1.1240 5.2310 LP 14 MET388 0.0000 DICT|ESSENTIAL 430 LPD1 7.2556 0.9571 4.1457 LP 14 MET388 0.0000 DICT|ESSENTIAL 431 HE3 8.4985 -0.7721 6.0761 H 14 MET388 0.0000 DICT 432 HE2 9.4987 0.3641 5.1090 H 14 MET388 0.0000 DICT 433 HE1 8.7365 -1.0574 4.3187 H 14 MET388 0.0000 DICT 434 H -0.1019 -0.8117 5.3238 H 15 GLY390 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 435 HA1 -2.7929 -1.7249 5.1248 H 15 GLY390 0.0000 BACKBONE|DICT|DIRECT 436 HA2 -1.7183 -2.9664 4.3967 H 15 GLY390 0.0000 DICT 437 H 0.5550 -2.5923 5.9746 H 16 LEU391 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 438 HA -0.0118 -4.2197 8.2342 H 16 LEU391 0.0000 BACKBONE|DICT|DIRECT 439 HB2 2.3632 -2.4645 7.4982 H 16 LEU391 0.0000 DICT 440 HB1 2.1680 -4.2296 7.2284 H 16 LEU391 0.0000 DICT 441 HG 2.4636 -2.8720 9.9411 H 16 LEU391 0.0000 DICT 442 HD13 1.1170 -4.9390 10.0090 H 16 LEU391 0.0000 DICT 443 HD12 2.7314 -5.2077 10.7492 H 16 LEU391 0.0000 DICT 444 HD11 2.3910 -5.8129 9.0926 H 16 LEU391 0.0000 DICT 445 HD23 4.4202 -4.5132 8.2572 H 16 LEU391 0.0000 DICT 446 HD22 4.7126 -3.9053 9.9219 H 16 LEU391 0.0000 DICT 447 HD21 4.5129 -2.7458 8.5647 H 16 LEU391 0.0000 DICT 448 H -3.0661 -1.8825 10.3049 H 17 ARG394 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 449 HA -5.3168 -3.4722 10.9453 H 17 ARG394 0.0000 BACKBONE|DICT|DIRECT 450 HB2 -4.5723 -4.8971 9.1272 H 17 ARG394 0.0000 DICT 451 HB1 -4.4603 -5.7337 10.7128 H 17 ARG394 0.0000 DICT 452 HG2 -2.1104 -5.6497 10.7065 H 17 ARG394 0.0000 DICT 453 HG1 -2.0746 -4.4544 9.3662 H 17 ARG394 0.0000 DICT 454 HD2 -3.0900 -6.1245 7.8438 H 17 ARG394 0.0000 DICT 455 HD1 -3.1413 -7.3195 9.1839 H 17 ARG394 0.0000 DICT 456 HE -0.6990 -7.3865 9.1584 H 17 ARG394 0.0000 DICT|ESSENTIAL 457 HH11 -2.2744 -5.7165 6.4643 H 17 ARG394 0.0000 DICT|ESSENTIAL 458 HH12 -0.8648 -5.8874 5.3843 H 17 ARG394 0.0000 DICT|ESSENTIAL 459 HH21 1.0873 -7.6118 7.7821 H 17 ARG394 0.0000 DICT|ESSENTIAL 460 HH22 1.0259 -6.9533 6.1252 H 17 ARG394 0.0000 DICT|ESSENTIAL 461 H 2.7754 -5.4319 16.6686 H 18 LEU402 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 462 HA 2.1361 -3.8658 14.4089 H 18 LEU402 0.0000 BACKBONE|DICT|DIRECT 463 HB2 3.9324 -4.6503 12.8165 H 18 LEU402 0.0000 DICT 464 HB1 4.8675 -5.2313 14.2359 H 18 LEU402 0.0000 DICT 465 HG 4.9220 -2.8957 15.1168 H 18 LEU402 0.0000 DICT 466 HD13 6.7890 -3.7658 13.7627 H 18 LEU402 0.0000 DICT 467 HD12 6.5304 -2.0171 13.4441 H 18 LEU402 0.0000 DICT 468 HD11 5.9588 -3.2400 12.2591 H 18 LEU402 0.0000 DICT 469 HD23 3.6114 -2.2484 12.4333 H 18 LEU402 0.0000 DICT 470 HD22 4.2240 -1.0509 13.6237 H 18 LEU402 0.0000 DICT 471 HD21 2.8409 -2.1146 14.0505 H 18 LEU402 0.0000 DICT 472 H 1.0001 -8.5875 12.1031 H 19 PHE404 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 473 HA 2.4067 -7.6790 9.8091 H 19 PHE404 0.0000 BACKBONE|DICT|DIRECT 474 HB2 3.9346 -9.6663 9.5192 H 19 PHE404 0.0000 DICT 475 HB1 3.6150 -10.0855 11.2363 H 19 PHE404 0.0000 DICT 476 HD1 4.9554 -7.3742 9.0283 H 19 PHE404 0.0000 DICT 477 HD2 4.8625 -9.0758 12.9525 H 19 PHE404 0.0000 DICT 478 HE1 6.7532 -5.8283 9.7296 H 19 PHE404 0.0000 DICT 479 HE2 6.6657 -7.5281 13.6716 H 19 PHE404 0.0000 DICT 480 HZ 7.6177 -5.8979 12.0506 H 19 PHE404 0.0000 DICT 481 H 15.3303 -7.7078 14.9107 H 20 VAL418 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 482 HA 14.4901 -9.6179 13.0092 H 20 VAL418 0.0000 BACKBONE|DICT|DIRECT 483 HB 12.1664 -8.9471 13.4596 H 20 VAL418 0.0000 DICT 484 HG13 12.5925 -6.7183 14.3854 H 20 VAL418 0.0000 DICT 485 HG12 11.3994 -6.6340 13.0452 H 20 VAL418 0.0000 DICT 486 HG11 13.1001 -6.1276 12.7667 H 20 VAL418 0.0000 DICT 487 HG23 13.1911 -7.7710 10.8303 H 20 VAL418 0.0000 DICT 488 HG22 11.4947 -8.2437 11.1843 H 20 VAL418 0.0000 DICT 489 HG21 12.7837 -9.4938 11.1348 H 20 VAL418 0.0000 DICT 490 H 15.8388 -9.3374 11.3870 H 21 GLU419 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 491 HA 17.6135 -7.1434 11.2250 H 21 GLU419 0.0000 BACKBONE|DICT|DIRECT 492 HB2 17.8218 -9.5766 10.3409 H 21 GLU419 0.0000 DICT 493 HB1 18.5842 -8.2412 9.4125 H 21 GLU419 0.0000 DICT 494 HG2 16.6109 -8.2143 7.9018 H 21 GLU419 0.0000 DICT 495 HG1 15.9392 -9.6185 8.7982 H 21 GLU419 0.0000 DICT 496 H 17.8231 -5.3971 9.9739 H 22 GLY420 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 497 HA1 17.3144 -3.7743 8.4140 H 22 GLY420 0.0000 BACKBONE|DICT|DIRECT 498 HA2 16.0649 -4.8722 7.7358 H 22 GLY420 0.0000 DICT 499 H 15.4114 -4.6190 10.9975 H 23 MET421 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 500 HA 13.5394 -2.3809 10.3905 H 23 MET421 0.0000 BACKBONE|DICT|DIRECT 501 HB2 12.0480 -3.4068 12.1246 H 23 MET421 0.0000 DICT 502 HB1 13.1975 -4.7828 12.2328 H 23 MET421 0.0000 DICT 503 HG2 12.6525 -5.5777 10.1074 H 23 MET421 0.0000 DICT 504 HG1 11.9985 -3.9937 9.5691 H 23 MET421 0.0000 DICT 505 LPD2 10.3918 -5.4955 11.4868 LP 23 MET421 0.0000 DICT|ESSENTIAL 506 LPD1 10.1621 -5.6817 10.4182 LP 23 MET421 0.0000 DICT|ESSENTIAL 507 HE3 9.9123 -2.9238 11.5038 H 23 MET421 0.0000 DICT 508 HE2 8.4238 -3.8108 11.0303 H 23 MET421 0.0000 DICT 509 HE1 9.5553 -3.2168 9.7679 H 23 MET421 0.0000 DICT 510 H 13.0787 0.8308 12.0677 H 24 ILE424 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 511 HA 11.1718 2.3783 10.7341 H 24 ILE424 0.0000 BACKBONE|DICT|DIRECT 512 HB 10.2259 0.8314 9.0628 H 24 ILE424 0.0000 DICT 513 HG12 11.1605 -1.2500 10.1211 H 24 ILE424 0.0000 DICT 514 HG11 12.7687 -0.7886 9.4672 H 24 ILE424 0.0000 DICT 515 HG23 11.7601 2.6416 8.4346 H 24 ILE424 0.0000 DICT 516 HG22 12.0279 1.2048 7.3903 H 24 ILE424 0.0000 DICT 517 HG21 13.1732 1.5711 8.7247 H 24 ILE424 0.0000 DICT 518 HD13 10.2487 -1.3310 7.8354 H 24 ILE424 0.0000 DICT 519 HD12 11.6582 -2.4295 8.0171 H 24 ILE424 0.0000 DICT 520 HD11 11.8499 -0.8542 7.1755 H 24 ILE424 0.0000 DICT 521 H 7.0541 3.0244 12.9565 H 25 LEU428 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 522 HA 5.2150 2.4943 10.8906 H 25 LEU428 0.0000 BACKBONE|DICT|DIRECT 523 HB2 4.8793 -0.0095 11.3250 H 25 LEU428 0.0000 DICT 524 HB1 6.4992 0.0086 12.1008 H 25 LEU428 0.0000 DICT 525 HG 7.3069 1.1107 9.8798 H 25 LEU428 0.0000 DICT 526 HD13 7.9319 -1.1739 10.5651 H 25 LEU428 0.0000 DICT 527 HD12 7.6101 -1.0988 8.7995 H 25 LEU428 0.0000 DICT 528 HD11 6.3849 -1.8061 9.9064 H 25 LEU428 0.0000 DICT 529 HD23 4.6676 -0.1487 9.0099 H 25 LEU428 0.0000 DICT 530 HD22 5.9327 0.5068 7.9160 H 25 LEU428 0.0000 DICT 531 HD21 5.0544 1.6053 9.0334 H 25 LEU428 0.0000 DICT 532 H 9.5160 5.6221 4.2010 H 26 MET517 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 533 HA 10.4281 4.0835 6.4085 H 26 MET517 0.0000 BACKBONE|DICT|DIRECT 534 HB2 8.4009 2.6535 6.7609 H 26 MET517 0.0000 DICT 535 HB1 7.4560 3.8102 5.7631 H 26 MET517 0.0000 DICT 536 HG2 7.7120 5.5516 7.3351 H 26 MET517 0.0000 DICT 537 HG1 9.0429 4.7000 8.1895 H 26 MET517 0.0000 DICT 538 LPD2 6.8849 4.2469 9.3806 LP 26 MET517 0.0000 DICT|ESSENTIAL 539 LPD1 7.0550 3.2394 8.9499 LP 26 MET517 0.0000 DICT|ESSENTIAL 540 HE3 5.2124 5.1113 7.5965 H 26 MET517 0.0000 DICT 541 HE2 4.5418 3.6500 8.3975 H 26 MET517 0.0000 DICT 542 HE1 5.4973 3.4866 6.8852 H 26 MET517 0.0000 DICT 543 H 13.0695 2.8754 2.8583 H 27 LYS520 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 544 HA 15.4731 3.1690 4.3006 H 27 LYS520 0.0000 BACKBONE|DICT|DIRECT 545 HB2 14.7583 2.7751 6.6277 H 27 LYS520 0.0000 DICT 546 HB1 13.0382 2.9028 6.1264 H 27 LYS520 0.0000 DICT 547 HG2 13.9005 4.9472 7.2574 H 27 LYS520 0.0000 DICT 548 HG1 13.3130 5.2503 5.5872 H 27 LYS520 0.0000 DICT 549 HD2 15.3459 6.4730 5.8286 H 27 LYS520 0.0000 DICT 550 HD1 15.7280 5.0343 4.8232 H 27 LYS520 0.0000 DICT 551 HE2 17.1951 4.2461 6.3344 H 27 LYS520 0.0000 DICT 552 HE1 16.0532 4.5100 7.6956 H 27 LYS520 0.0000 DICT 553 HZ3 17.7900 6.5693 6.4757 H 27 LYS520 0.0000 DICT|ESSENTIAL 554 HZ2 18.0362 5.8372 7.9292 H 27 LYS520 0.0000 DICT|ESSENTIAL 555 HZ1 16.7345 6.8214 7.7134 H 27 LYS520 0.0000 DICT|ESSENTIAL 556 H 12.3813 1.3772 4.0757 H 28 GLY521 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 557 HA1 13.4858 -1.1440 4.8982 H 28 GLY521 0.0000 BACKBONE|DICT|DIRECT 558 HA2 11.9713 -0.9050 3.9624 H 28 GLY521 0.0000 DICT 559 H 13.0276 0.3941 1.6965 H 29 MET522 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 560 HA 13.9002 -1.8746 0.1942 H 29 MET522 0.0000 BACKBONE|DICT|DIRECT 561 HB2 14.3843 -0.1275 -1.6006 H 29 MET522 0.0000 DICT 562 HB1 13.8575 1.1100 -0.4099 H 29 MET522 0.0000 DICT 563 HG2 11.9883 0.6396 -1.7901 H 29 MET522 0.0000 DICT 564 HG1 11.6861 -0.1602 -0.2104 H 29 MET522 0.0000 DICT 565 LPD2 11.9320 -2.2516 -1.5279 LP 29 MET522 0.0000 DICT|ESSENTIAL 566 LPD1 12.5959 -1.9139 -2.3493 LP 29 MET522 0.0000 DICT|ESSENTIAL 567 HE3 9.7906 -1.0338 -2.2868 H 29 MET522 0.0000 DICT 568 HE2 10.3222 -2.1812 -3.5625 H 29 MET522 0.0000 DICT 569 HE1 10.8661 -0.4699 -3.6105 H 29 MET522 0.0000 DICT 570 H 17.1925 -1.5880 2.1086 H 30 HIS524 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 571 HA 19.0003 -2.8176 3.8793 H 30 HIS524 0.0000 BACKBONE|DICT|DIRECT 572 HB2 16.0844 -3.2655 4.6513 H 30 HIS524 0.0000 DICT 573 HB1 17.3467 -2.4531 5.6378 H 30 HIS524 0.0000 DICT 574 H68 19.2143 -6.8758 6.9069 H 30 HIS524 0.0000 575 HD2 19.5381 -4.3387 6.3458 H 30 HIS524 0.0000 DICT 576 HE1 16.9354 -7.7025 6.0937 H 30 HIS524 0.0000 DICT 577 H 15.8572 -3.5176 2.2738 H 31 LEU525 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 578 HA 16.3681 -6.1970 1.6404 H 31 LEU525 0.0000 BACKBONE|DICT|DIRECT 579 HB2 14.7595 -5.8671 -0.2375 H 31 LEU525 0.0000 DICT 580 HB1 14.8222 -4.0978 0.0661 H 31 LEU525 0.0000 DICT 581 HG 13.8361 -4.4230 2.2906 H 31 LEU525 0.0000 DICT 582 HD13 12.3558 -4.0977 0.3508 H 31 LEU525 0.0000 DICT 583 HD12 11.5960 -5.1931 1.5546 H 31 LEU525 0.0000 DICT 584 HD11 12.3279 -5.8702 0.0605 H 31 LEU525 0.0000 DICT 585 HD23 13.7328 -7.3832 1.5162 H 31 LEU525 0.0000 DICT 586 HD22 12.9994 -6.6491 2.9824 H 31 LEU525 0.0000 DICT 587 HD21 14.7841 -6.6583 2.7795 H 31 LEU525 0.0000 DICT 588 H 20.4469 -6.3683 -0.1259 H 32 MET528 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 589 HA 21.8619 -8.6186 0.9072 H 32 MET528 0.0000 BACKBONE|DICT|DIRECT 590 HB2 20.6393 -8.5901 2.9208 H 32 MET528 0.0000 DICT 591 HB1 19.7621 -9.7773 1.8973 H 32 MET528 0.0000 DICT 592 HG2 18.3667 -7.5794 1.2603 H 32 MET528 0.0000 DICT 593 HG1 18.9333 -7.0805 2.8901 H 32 MET528 0.0000 DICT 594 LPD2 16.9107 -8.4986 3.2892 LP 32 MET528 0.0000 DICT|ESSENTIAL 595 LPD1 17.6115 -9.3405 3.4608 LP 32 MET528 0.0000 DICT|ESSENTIAL 596 HE3 16.3493 -9.0051 0.8424 H 32 MET528 0.0000 DICT 597 HE2 15.8751 -10.3914 1.8814 H 32 MET528 0.0000 DICT 598 HE1 17.4969 -10.3609 1.1098 H 32 MET528 0.0000 DICT 599 H 19.7634 -9.6719 -4.4409 H 33 CYS530 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 600 HA 20.3456 -12.4003 -3.9416 H 33 CYS530 0.0000 BACKBONE|DICT|DIRECT 601 HB2 18.6648 -13.0877 -5.9883 H 33 CYS530 0.0000 DICT 602 HB1 17.6691 -11.8463 -5.1552 H 33 CYS530 0.0000 DICT 603 LPG2 17.7985 -13.5258 -3.2392 LP 33 CYS530 0.0000 DICT|ESSENTIAL 604 LPG1 18.4130 -14.2921 -3.7535 LP 33 CYS530 0.0000 DICT|ESSENTIAL 605 HG 17.0886 -14.2686 -4.1761 H 33 CYS530 0.0000 DICT|ESSENTIAL 606 H 12.3879 -7.3910 -11.3436 H 34 LEU536 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 607 HA 10.3683 -8.1393 -9.5272 H 34 LEU536 0.0000 BACKBONE|DICT|DIRECT 608 HB2 10.5689 -5.1693 -9.3577 H 34 LEU536 0.0000 DICT 609 HB1 11.7598 -6.1120 -8.3989 H 34 LEU536 0.0000 DICT 610 HG 10.2077 -6.7979 -6.8793 H 34 LEU536 0.0000 DICT 611 HD13 10.3077 -4.3412 -6.8775 H 34 LEU536 0.0000 DICT 612 HD12 8.6631 -4.9025 -6.4227 H 34 LEU536 0.0000 DICT 613 HD11 8.9712 -4.2703 -8.0756 H 34 LEU536 0.0000 DICT 614 HD23 8.0200 -6.4426 -8.9745 H 34 LEU536 0.0000 DICT 615 HD22 7.8005 -7.0605 -7.3022 H 34 LEU536 0.0000 DICT 616 HD21 8.7750 -7.9973 -8.4852 H 34 LEU536 0.0000 DICT 617 H 8.3593 -8.8540 -13.5552 H 35 LEU539 0.0000 BACKBONE|DICT|ESSENTIAL|DIRECT 618 HA 7.6231 -11.4742 -12.8089 H 35 LEU539 0.0000 BACKBONE|DICT|DIRECT 619 HB2 8.4227 -9.6881 -10.4702 H 35 LEU539 0.0000 DICT 620 HB1 9.1435 -11.2685 -10.9279 H 35 LEU539 0.0000 DICT 621 HG 6.3740 -10.7547 -9.7643 H 35 LEU539 0.0000 DICT 622 HD13 6.2514 -12.5028 -11.5026 H 35 LEU539 0.0000 DICT 623 HD12 6.0938 -13.2203 -9.8634 H 35 LEU539 0.0000 DICT 624 HD11 7.6457 -13.3559 -10.7577 H 35 LEU539 0.0000 DICT 625 HD23 8.8332 -12.2892 -8.7705 H 35 LEU539 0.0000 DICT 626 HD22 7.2591 -12.1564 -7.9155 H 35 LEU539 0.0000 DICT 627 HD21 8.2694 -10.6931 -8.1693 H 35 LEU539 0.0000 DICT 628 H1 13.0466 -11.9261 9.7131 H 1 MET343 0.0000 629 H2 12.4585 -14.1212 6.8018 H 1 MET343 0.0000 630 H3 10.4817 -15.8769 7.7407 H 2 LEU345 0.0000 631 H4 3.5443 -13.3931 -1.3779 H 8 ASP351 0.0000 632 H5 1.4544 -12.2507 0.1375 H 9 GLU353 0.0000 633 H6 0.7688 -10.6838 -5.1548 H 10 LEU354 0.0000 634 H7 4.5525 -0.6334 -5.3336 H 11 TRP383 0.0000 635 H8 5.3141 0.3690 0.0377 H 12 LEU384 0.0000 636 H9 2.3231 -2.5130 0.0708 H 13 LEU387 0.0000 637 H10 1.5283 0.3284 4.6372 H 14 MET388 0.0000 638 H11 -0.9354 -0.6478 3.8143 H 15 GLY390 0.0000 639 H12 0.2331 -1.1956 8.9662 H 16 LEU391 0.0000 640 H13 -4.1928 -2.3457 9.0737 H 17 ARG394 0.0000 641 H14 -2.7498 -3.0057 12.4207 H 17 ARG394 0.0000 642 H15 3.5806 -3.9054 16.5221 H 18 LEU402 0.0000 643 H16 1.2530 -6.0638 13.8372 H 18 LEU402 0.0000 644 H17 2.4152 -7.6118 12.3158 H 19 PHE404 0.0000 645 H18 0.7078 -10.1902 10.3992 H 19 PHE404 0.0000 646 H19 14.0507 -8.7876 15.3540 H 20 VAL418 0.0000 647 H20 15.4671 -2.0933 12.4745 H 23 MET421 0.0000 648 H21 13.5258 1.7221 10.6515 H 24 ILE424 0.0000 649 H22 10.6384 -0.0905 12.4008 H 24 ILE424 0.0000 650 H23 7.6831 2.5332 11.4192 H 25 LEU428 0.0000 651 H24 5.0463 1.8664 13.9397 H 25 LEU428 0.0000 652 H25 9.2770 6.2134 5.8113 H 26 MET517 0.0000 653 H26 9.3599 3.2110 3.6283 H 26 MET517 0.0000 654 H27 13.4217 4.4406 3.5112 H 27 LYS520 0.0000 655 H28 16.1952 -0.0680 1.1790 H 29 MET522 0.0000 656 H29 17.5098 -0.8075 3.6219 H 30 HIS524 0.0000 657 H30 17.7343 -4.3427 -0.4263 H 31 LEU525 0.0000 658 H31 21.1756 -6.2446 1.4406 H 32 MET528 0.0000 659 H32 20.2572 -8.2611 -1.3941 H 32 MET528 0.0000 660 H33 18.8121 -10.4914 -3.2477 H 33 CYS530 0.0000 661 H34 21.0480 -12.3918 -6.4373 H 33 CYS530 0.0000 662 H35 12.8541 -7.6836 -9.7013 H 34 LEU536 0.0000 663 H36 10.3119 -6.0589 -11.8388 H 34 LEU536 0.0000 664 H37 9.6351 -9.9428 -13.1229 H 35 LEU539 0.0000 665 H38 6.3262 -8.7129 -12.1393 H 35 LEU539 0.0000 666 H39 7.5689 -3.6544 8.5314 H 36 OHT1 0.0000 667 H40 7.4438 -3.4521 6.7510 H 36 OHT1 0.0000 668 H41 9.0526 -3.4092 7.5489 H 36 OHT1 0.0000 669 H42 7.1766 -5.8036 7.4162 H 36 OHT1 0.0000 670 H43 8.7853 -5.7607 8.2142 H 36 OHT1 0.0000 671 H44 7.5777 -6.2404 2.4488 H 36 OHT1 0.0000 672 H45 8.7184 -7.3262 0.5840 H 36 OHT1 0.0000 673 H46 10.1561 -7.4396 -0.6006 H 36 OHT1 0.0000 674 H47 9.4890 -9.0865 -0.8640 H 36 OHT1 0.0000 675 H48 12.4705 -8.6002 -0.9316 H 36 OHT1 0.0000 676 H49 11.4596 -8.2185 -2.3665 H 36 OHT1 0.0000 677 H50 13.0217 -11.6795 -2.3686 H 36 OHT1 0.0000 678 H51 13.5390 -10.4971 -1.1192 H 36 OHT1 0.0000 679 H52 13.4415 -9.9984 -2.8421 H 36 OHT1 0.0000 680 H53 9.8167 -10.1477 -2.9976 H 36 OHT1 0.0000 681 H54 10.9211 -11.5097 -3.3873 H 36 OHT1 0.0000 682 H55 11.3287 -9.8428 -3.9183 H 36 OHT1 0.0000 683 H56 11.5294 -9.0652 3.3308 H 36 OHT1 0.0000 684 H57 10.3737 -7.9713 5.1735 H 36 OHT1 0.0000 685 H58 6.2984 -4.5090 5.5006 H 36 OHT1 0.0000 686 H59 3.8462 -4.7005 5.3523 H 36 OHT1 0.0000 687 H60 2.3292 -7.8557 4.5199 H 36 OHT1 0.0000 688 H61 4.2424 -8.9008 4.3782 H 36 OHT1 0.0000 689 H62 6.7158 -8.6891 4.5366 H 36 OHT1 0.0000 690 H63 10.8722 -6.0784 7.8682 H 36 OHT1 0.0000 691 H64 13.1976 -5.2692 7.7228 H 36 OHT1 0.0000 692 H65 13.9522 -3.9975 5.7538 H 36 OHT1 0.0000 693 H66 12.3669 -3.5373 3.9255 H 36 OHT1 0.0000 694 H67 10.0382 -4.3411 4.0429 H 36 OHT1 0.0000 @BOND 1 2 1 1 BACKBONE|DICT 2 2 5 1 DICT 3 2 3 1 BACKBONE|DICT 4 3 4 2 BACKBONE|DICT 5 5 6 1 DICT 6 6 7 1 DICT 7 7 8 1 DICT 8 10 9 1 BACKBONE|DICT 9 10 13 1 DICT 10 10 11 1 BACKBONE|DICT 11 11 12 2 BACKBONE|DICT 12 13 14 1 DICT 13 14 15 1 DICT 14 14 16 1 DICT 15 18 17 1 BACKBONE|DICT 16 18 21 1 DICT 17 18 19 1 BACKBONE|DICT 18 19 20 2 BACKBONE|DICT 19 21 22 1 DICT 20 22 23 1 DICT 21 22 24 1 DICT 22 11 17 am BACKBONE|DICT|INTERRES 23 26 25 1 BACKBONE|DICT 24 26 29 1 DICT 25 26 27 1 BACKBONE|DICT 26 27 28 2 BACKBONE|DICT 27 29 31 1 DICT 28 29 30 1 DICT 29 19 25 am BACKBONE|DICT|INTERRES 30 33 32 1 BACKBONE|DICT 31 33 36 1 DICT 32 33 34 1 BACKBONE|DICT 33 34 35 2 BACKBONE|DICT 34 36 37 1 DICT 35 37 39 am DICT 36 37 38 2 DICT 37 27 32 am BACKBONE|DICT|INTERRES 38 41 40 1 BACKBONE|DICT 39 41 44 1 DICT 40 41 42 1 BACKBONE|DICT 41 42 43 2 BACKBONE|DICT 42 44 45 1 DICT 43 45 46 1 DICT 44 45 47 1 DICT 45 34 40 am BACKBONE|DICT|INTERRES 46 49 48 1 BACKBONE|DICT 47 49 52 1 DICT 48 49 50 1 BACKBONE|DICT 49 50 51 2 BACKBONE|DICT 50 42 48 am BACKBONE|DICT|INTERRES 51 54 53 1 BACKBONE|DICT 52 54 57 1 DICT 53 54 55 1 BACKBONE|DICT 54 55 56 2 BACKBONE|DICT 55 57 58 1 DICT 56 58 60 ar DICT 57 58 59 ar DICT 58 50 53 am BACKBONE|DICT|INTERRES 59 62 61 1 BACKBONE|DICT 60 62 65 1 DICT 61 62 63 1 BACKBONE|DICT 62 63 64 2 BACKBONE|DICT 63 65 66 1 DICT 64 66 67 1 DICT 65 67 69 ar DICT 66 67 68 ar DICT 67 71 70 1 BACKBONE|DICT 68 71 74 1 DICT 69 71 72 1 BACKBONE|DICT 70 72 73 2 BACKBONE|DICT 71 74 75 1 DICT 72 75 76 1 DICT 73 75 77 1 DICT 74 63 70 am BACKBONE|DICT|INTERRES 75 79 78 1 BACKBONE|DICT 76 79 82 1 DICT 77 79 80 1 BACKBONE|DICT 78 80 81 2 BACKBONE|DICT 79 82 83 1 DICT 80 83 84 2 DICT 81 83 85 1 DICT 82 85 88 ar DICT 83 85 87 ar DICT 84 87 89 ar DICT 85 87 86 1 DICT 86 86 84 1 DICT 87 89 91 ar DICT 88 91 90 ar DICT 89 90 88 ar DICT 90 93 92 1 BACKBONE|DICT 91 93 96 1 DICT 92 93 94 1 BACKBONE|DICT 93 94 95 2 BACKBONE|DICT 94 96 97 1 DICT 95 97 98 1 DICT 96 97 99 1 DICT 97 80 92 am BACKBONE|DICT|INTERRES 98 101 100 1 BACKBONE|DICT 99 101 104 1 DICT 100 101 102 1 BACKBONE|DICT 101 102 103 2 BACKBONE|DICT 102 104 105 1 DICT 103 105 106 1 DICT 104 105 107 1 DICT 105 109 108 1 BACKBONE|DICT 106 109 112 1 DICT 107 109 110 1 BACKBONE|DICT 108 110 111 2 BACKBONE|DICT 109 112 113 1 DICT 110 113 114 1 DICT 111 114 115 1 DICT 112 102 108 am BACKBONE|DICT|INTERRES 113 117 116 1 BACKBONE|DICT 114 117 118 1 BACKBONE|DICT 115 118 119 2 BACKBONE|DICT 116 121 120 1 BACKBONE|DICT 117 121 124 1 DICT 118 121 122 1 BACKBONE|DICT 119 122 123 2 BACKBONE|DICT 120 124 125 1 DICT 121 125 126 1 DICT 122 125 127 1 DICT 123 118 120 am BACKBONE|DICT|INTERRES 124 129 128 1 BACKBONE|DICT 125 129 132 1 DICT 126 129 130 1 BACKBONE|DICT 127 130 131 2 BACKBONE|DICT 128 132 133 1 DICT 129 133 134 1 DICT 130 134 135 1 DICT 131 135 136 ar DICT 132 136 138 ar DICT 133 136 137 ar DICT 134 140 139 1 BACKBONE|DICT 135 140 143 1 DICT 136 140 141 1 BACKBONE|DICT 137 141 142 2 BACKBONE|DICT 138 143 144 1 DICT 139 144 145 1 DICT 140 144 146 1 DICT 141 148 147 1 BACKBONE|DICT 142 148 151 1 DICT 143 148 149 1 BACKBONE|DICT 144 149 150 2 BACKBONE|DICT 145 151 152 1 DICT 146 152 153 ar DICT 147 152 154 ar DICT 148 154 156 ar DICT 149 156 157 ar DICT 150 157 155 ar DICT 151 155 153 ar DICT 152 159 158 1 BACKBONE|DICT 153 159 162 1 DICT 154 159 160 1 BACKBONE|DICT 155 160 161 2 BACKBONE|DICT 156 162 164 1 DICT 157 162 163 1 DICT 158 166 165 1 BACKBONE|DICT 159 166 169 1 DICT 160 166 167 1 BACKBONE|DICT 161 167 168 2 BACKBONE|DICT 162 169 170 1 DICT 163 170 171 1 DICT 164 171 173 ar DICT 165 171 172 ar DICT 166 160 165 am BACKBONE|DICT|INTERRES 167 175 174 1 BACKBONE|DICT 168 175 176 1 BACKBONE|DICT 169 176 177 2 BACKBONE|DICT 170 167 174 am BACKBONE|DICT|INTERRES 171 179 178 1 BACKBONE|DICT 172 179 182 1 DICT 173 179 180 1 BACKBONE|DICT 174 180 181 2 BACKBONE|DICT 175 182 183 1 DICT 176 183 184 1 DICT 177 184 185 1 DICT 178 176 178 am BACKBONE|DICT|INTERRES 179 187 186 1 BACKBONE|DICT 180 187 190 1 DICT 181 187 188 1 BACKBONE|DICT 182 188 189 2 BACKBONE|DICT 183 190 192 1 DICT 184 190 191 1 DICT 185 191 193 1 DICT 186 195 194 1 BACKBONE|DICT 187 195 198 1 DICT 188 195 196 1 BACKBONE|DICT 189 196 197 2 BACKBONE|DICT 190 198 199 1 DICT 191 199 200 1 DICT 192 199 201 1 DICT 193 203 202 1 BACKBONE|DICT 194 203 206 1 DICT 195 203 204 1 BACKBONE|DICT 196 204 205 2 BACKBONE|DICT 197 206 207 1 DICT 198 207 208 1 DICT 199 208 209 1 DICT 200 211 210 1 BACKBONE|DICT 201 211 214 1 DICT 202 211 212 1 BACKBONE|DICT 203 212 213 2 BACKBONE|DICT 204 214 215 1 DICT 205 215 216 1 DICT 206 216 217 1 DICT 207 217 218 1 DICT 208 220 219 1 BACKBONE|DICT 209 220 221 1 BACKBONE|DICT 210 221 222 2 BACKBONE|DICT 211 212 219 am BACKBONE|DICT|INTERRES 212 224 223 1 BACKBONE|DICT 213 224 227 1 DICT 214 224 225 1 BACKBONE|DICT 215 225 226 2 BACKBONE|DICT 216 227 228 1 DICT 217 228 229 1 DICT 218 229 230 1 DICT 219 221 223 am BACKBONE|DICT|INTERRES 220 232 231 1 BACKBONE|DICT 221 232 235 1 DICT 222 232 233 1 BACKBONE|DICT 223 233 234 2 BACKBONE|DICT 224 235 236 1 DICT 225 236 237 1 DICT 226 236 238 2 DICT 227 238 240 1 DICT 228 240 239 1 DICT 229 239 237 2 DICT 230 242 241 1 BACKBONE|DICT 231 242 245 1 DICT 232 242 243 1 BACKBONE|DICT 233 243 244 2 BACKBONE|DICT 234 245 246 1 DICT 235 246 247 1 DICT 236 246 248 1 DICT 237 233 241 am BACKBONE|DICT|INTERRES 238 250 249 1 BACKBONE|DICT 239 250 253 1 DICT 240 250 251 1 BACKBONE|DICT 241 251 252 2 BACKBONE|DICT 242 253 254 1 DICT 243 254 255 1 DICT 244 255 256 1 DICT 245 258 257 1 BACKBONE|DICT 246 258 261 1 DICT 247 258 259 1 BACKBONE|DICT 248 259 260 2 BACKBONE|DICT 249 261 262 1 DICT 250 264 263 1 BACKBONE|DICT 251 264 267 1 DICT 252 264 265 1 BACKBONE|DICT 253 265 266 2 BACKBONE|DICT 254 267 268 1 DICT 255 268 269 1 DICT 256 268 270 1 DICT 257 272 271 1 BACKBONE|DICT 258 272 275 1 DICT 259 272 273 1 BACKBONE|DICT 260 273 274 2 BACKBONE|DICT 261 275 276 1 DICT 262 276 277 1 DICT 263 276 278 1 DICT 264 279 280 1 265 280 281 1 266 281 282 2 267 281 302 1 268 282 283 1 269 282 295 1 270 283 284 ar 271 283 294 ar 272 284 285 ar 273 285 286 ar 274 286 287 1 275 286 293 ar 276 287 288 1 277 288 289 1 278 289 290 1 279 290 291 1 280 290 292 1 281 293 294 ar 282 295 296 ar 283 295 301 ar 284 296 297 ar 285 297 298 ar 286 298 299 1 287 298 300 ar 288 300 301 ar 289 302 303 ar 290 302 307 ar 291 303 304 ar 292 304 305 ar 293 305 306 ar 294 306 307 ar 295 1 308 1 BACKBONE|DICT 296 2 309 1 BACKBONE|DICT 297 5 310 1 DICT 298 5 311 1 DICT 299 6 312 1 DICT 300 6 313 1 DICT 301 7 314 1 DICT 302 7 315 1 DICT 303 8 316 1 DICT 304 8 317 1 DICT 305 8 318 1 DICT 306 9 319 1 BACKBONE|DICT 307 10 320 1 BACKBONE|DICT 308 13 321 1 DICT 309 13 322 1 DICT 310 14 323 1 DICT 311 15 324 1 DICT 312 15 325 1 DICT 313 15 326 1 DICT 314 16 327 1 DICT 315 16 328 1 DICT 316 16 329 1 DICT 317 17 330 1 BACKBONE|DICT 318 18 331 1 BACKBONE|DICT 319 21 332 1 DICT 320 21 333 1 DICT 321 22 334 1 DICT 322 23 335 1 DICT 323 23 336 1 DICT 324 23 337 1 DICT 325 24 338 1 DICT 326 24 339 1 DICT 327 24 340 1 DICT 328 25 341 1 BACKBONE|DICT 329 26 342 1 BACKBONE|DICT 330 29 343 1 DICT 331 30 344 1 DICT 332 31 345 1 DICT 333 31 346 1 DICT 334 31 347 1 DICT 335 32 348 1 BACKBONE|DICT 336 33 349 1 BACKBONE|DICT 337 36 350 1 DICT 338 36 351 1 DICT 339 39 352 1 DICT 340 39 353 1 DICT 341 40 354 1 BACKBONE|DICT 342 41 355 1 BACKBONE|DICT 343 44 356 1 DICT 344 44 357 1 DICT 345 45 358 1 DICT 346 46 359 1 DICT 347 46 360 1 DICT 348 46 361 1 DICT 349 47 362 1 DICT 350 47 363 1 DICT 351 47 364 1 DICT 352 48 365 1 BACKBONE|DICT 353 49 366 1 BACKBONE|DICT 354 52 367 1 DICT 355 52 368 1 DICT 356 52 369 1 DICT 357 53 370 1 BACKBONE|DICT 358 54 371 1 BACKBONE|DICT 359 57 372 1 DICT 360 57 373 1 DICT 361 61 374 1 BACKBONE|DICT 362 62 375 1 BACKBONE|DICT 363 65 376 1 DICT 364 65 377 1 DICT 365 66 378 1 DICT 366 66 379 1 DICT 367 70 380 1 BACKBONE|DICT 368 71 381 1 BACKBONE|DICT 369 74 382 1 DICT 370 74 383 1 DICT 371 75 384 1 DICT 372 76 385 1 DICT 373 76 386 1 DICT 374 76 387 1 DICT 375 77 388 1 DICT 376 77 389 1 DICT 377 77 390 1 DICT 378 78 391 1 BACKBONE|DICT 379 79 392 1 BACKBONE|DICT 380 82 393 1 DICT 381 82 394 1 DICT 382 84 395 1 DICT 383 86 396 1 DICT 384 88 397 1 DICT 385 89 398 1 DICT 386 90 399 1 DICT 387 91 400 1 DICT 388 92 401 1 BACKBONE|DICT 389 93 402 1 BACKBONE|DICT 390 96 403 1 DICT 391 96 404 1 DICT 392 97 405 1 DICT 393 98 406 1 DICT 394 98 407 1 DICT 395 98 408 1 DICT 396 99 409 1 DICT 397 99 410 1 DICT 398 99 411 1 DICT 399 100 412 1 BACKBONE|DICT 400 101 413 1 BACKBONE|DICT 401 104 414 1 DICT 402 104 415 1 DICT 403 105 416 1 DICT 404 106 417 1 DICT 405 106 418 1 DICT 406 106 419 1 DICT 407 107 420 1 DICT 408 107 421 1 DICT 409 107 422 1 DICT 410 108 423 1 BACKBONE|DICT 411 109 424 1 BACKBONE|DICT 412 112 425 1 DICT 413 112 426 1 DICT 414 113 427 1 DICT 415 113 428 1 DICT 416 114 429 1 DICT 417 114 430 1 DICT 418 115 431 1 DICT 419 115 432 1 DICT 420 115 433 1 DICT 421 116 434 1 BACKBONE|DICT 422 117 435 1 BACKBONE|DICT 423 117 436 1 DICT 424 120 437 1 BACKBONE|DICT 425 121 438 1 BACKBONE|DICT 426 124 439 1 DICT 427 124 440 1 DICT 428 125 441 1 DICT 429 126 442 1 DICT 430 126 443 1 DICT 431 126 444 1 DICT 432 127 445 1 DICT 433 127 446 1 DICT 434 127 447 1 DICT 435 128 448 1 BACKBONE|DICT 436 129 449 1 BACKBONE|DICT 437 132 450 1 DICT 438 132 451 1 DICT 439 133 452 1 DICT 440 133 453 1 DICT 441 134 454 1 DICT 442 134 455 1 DICT 443 135 456 1 DICT 444 137 457 1 DICT 445 137 458 1 DICT 446 138 459 1 DICT 447 138 460 1 DICT 448 139 461 1 BACKBONE|DICT 449 140 462 1 BACKBONE|DICT 450 143 463 1 DICT 451 143 464 1 DICT 452 144 465 1 DICT 453 145 466 1 DICT 454 145 467 1 DICT 455 145 468 1 DICT 456 146 469 1 DICT 457 146 470 1 DICT 458 146 471 1 DICT 459 147 472 1 BACKBONE|DICT 460 148 473 1 BACKBONE|DICT 461 151 474 1 DICT 462 151 475 1 DICT 463 153 476 1 DICT 464 154 477 1 DICT 465 155 478 1 DICT 466 156 479 1 DICT 467 157 480 1 DICT 468 158 481 1 BACKBONE|DICT 469 159 482 1 BACKBONE|DICT 470 162 483 1 DICT 471 163 484 1 DICT 472 163 485 1 DICT 473 163 486 1 DICT 474 164 487 1 DICT 475 164 488 1 DICT 476 164 489 1 DICT 477 165 490 1 BACKBONE|DICT 478 166 491 1 BACKBONE|DICT 479 169 492 1 DICT 480 169 493 1 DICT 481 170 494 1 DICT 482 170 495 1 DICT 483 174 496 1 BACKBONE|DICT 484 175 497 1 BACKBONE|DICT 485 175 498 1 DICT 486 178 499 1 BACKBONE|DICT 487 179 500 1 BACKBONE|DICT 488 182 501 1 DICT 489 182 502 1 DICT 490 183 503 1 DICT 491 183 504 1 DICT 492 184 505 1 DICT 493 184 506 1 DICT 494 185 507 1 DICT 495 185 508 1 DICT 496 185 509 1 DICT 497 186 510 1 BACKBONE|DICT 498 187 511 1 BACKBONE|DICT 499 190 512 1 DICT 500 191 513 1 DICT 501 191 514 1 DICT 502 192 515 1 DICT 503 192 516 1 DICT 504 192 517 1 DICT 505 193 518 1 DICT 506 193 519 1 DICT 507 193 520 1 DICT 508 194 521 1 BACKBONE|DICT 509 195 522 1 BACKBONE|DICT 510 198 523 1 DICT 511 198 524 1 DICT 512 199 525 1 DICT 513 200 526 1 DICT 514 200 527 1 DICT 515 200 528 1 DICT 516 201 529 1 DICT 517 201 530 1 DICT 518 201 531 1 DICT 519 202 532 1 BACKBONE|DICT 520 203 533 1 BACKBONE|DICT 521 206 534 1 DICT 522 206 535 1 DICT 523 207 536 1 DICT 524 207 537 1 DICT 525 208 538 1 DICT 526 208 539 1 DICT 527 209 540 1 DICT 528 209 541 1 DICT 529 209 542 1 DICT 530 210 543 1 BACKBONE|DICT 531 211 544 1 BACKBONE|DICT 532 214 545 1 DICT 533 214 546 1 DICT 534 215 547 1 DICT 535 215 548 1 DICT 536 216 549 1 DICT 537 216 550 1 DICT 538 217 551 1 DICT 539 217 552 1 DICT 540 218 553 1 DICT 541 218 554 1 DICT 542 218 555 1 DICT 543 219 556 1 BACKBONE|DICT 544 220 557 1 BACKBONE|DICT 545 220 558 1 DICT 546 223 559 1 BACKBONE|DICT 547 224 560 1 BACKBONE|DICT 548 227 561 1 DICT 549 227 562 1 DICT 550 228 563 1 DICT 551 228 564 1 DICT 552 229 565 1 DICT 553 229 566 1 DICT 554 230 567 1 DICT 555 230 568 1 DICT 556 230 569 1 DICT 557 231 570 1 BACKBONE|DICT 558 232 571 1 BACKBONE|DICT 559 235 572 1 DICT 560 235 573 1 DICT 561 240 574 1 562 238 575 1 DICT 563 239 576 1 DICT 564 241 577 1 BACKBONE|DICT 565 242 578 1 BACKBONE|DICT 566 245 579 1 DICT 567 245 580 1 DICT 568 246 581 1 DICT 569 247 582 1 DICT 570 247 583 1 DICT 571 247 584 1 DICT 572 248 585 1 DICT 573 248 586 1 DICT 574 248 587 1 DICT 575 249 588 1 BACKBONE|DICT 576 250 589 1 BACKBONE|DICT 577 253 590 1 DICT 578 253 591 1 DICT 579 254 592 1 DICT 580 254 593 1 DICT 581 255 594 1 DICT 582 255 595 1 DICT 583 256 596 1 DICT 584 256 597 1 DICT 585 256 598 1 DICT 586 257 599 1 BACKBONE|DICT 587 258 600 1 BACKBONE|DICT 588 261 601 1 DICT 589 261 602 1 DICT 590 262 603 1 DICT 591 262 604 1 DICT 592 262 605 1 DICT 593 263 606 1 BACKBONE|DICT 594 264 607 1 BACKBONE|DICT 595 267 608 1 DICT 596 267 609 1 DICT 597 268 610 1 DICT 598 269 611 1 DICT 599 269 612 1 DICT 600 269 613 1 DICT 601 270 614 1 DICT 602 270 615 1 DICT 603 270 616 1 DICT 604 271 617 1 BACKBONE|DICT 605 272 618 1 BACKBONE|DICT 606 275 619 1 DICT 607 275 620 1 DICT 608 276 621 1 DICT 609 277 622 1 DICT 610 277 623 1 DICT 611 277 624 1 DICT 612 278 625 1 DICT 613 278 626 1 DICT 614 278 627 1 DICT 615 1 628 1 616 3 629 1 617 9 630 1 618 55 631 1 619 61 632 1 620 72 633 1 621 78 634 1 622 94 635 1 623 100 636 1 624 110 637 1 625 116 638 1 626 122 639 1 627 128 640 1 628 130 641 1 629 139 642 1 630 141 643 1 631 147 644 1 632 149 645 1 633 158 646 1 634 180 647 1 635 186 648 1 636 188 649 1 637 194 650 1 638 196 651 1 639 202 652 1 640 204 653 1 641 210 654 1 642 225 655 1 643 231 656 1 644 243 657 1 645 249 658 1 646 251 659 1 647 257 660 1 648 259 661 1 649 263 662 1 650 265 663 1 651 271 664 1 652 273 665 1 653 279 666 1 654 279 667 1 655 279 668 1 656 280 669 1 657 280 670 1 658 284 671 1 659 285 672 1 660 288 673 1 661 288 674 1 662 289 675 1 663 289 676 1 664 291 677 1 665 291 678 1 666 291 679 1 667 292 680 1 668 292 681 1 669 292 682 1 670 293 683 1 671 294 684 1 672 296 685 1 673 297 686 1 674 299 687 1 675 300 688 1 676 301 689 1 677 303 690 1 678 304 691 1 679 305 692 1 680 306 693 1 681 307 694 1 @SUBSTRUCTURE 1 MET343 2 RESIDUE 1 A MET 0 ROOT 2 LEU345 10 RESIDUE 1 A LEU 1 ROOT 3 LEU346 18 RESIDUE 1 A LEU 2 4 THR347 26 RESIDUE 1 A THR 2 5 ASN348 33 RESIDUE 1 A ASN 2 6 LEU349 41 RESIDUE 1 A LEU 2 7 ALA350 49 RESIDUE 1 A ALA 2 8 ASP351 54 RESIDUE 1 A ASP 1 9 GLU353 62 RESIDUE 1 A GLU 1 ROOT 10 LEU354 71 RESIDUE 1 A LEU 1 11 TRP383 79 RESIDUE 1 A TRP 1 ROOT 12 LEU384 93 RESIDUE 1 A LEU 1 13 LEU387 101 RESIDUE 1 A LEU 1 ROOT 14 MET388 109 RESIDUE 1 A MET 1 15 GLY390 117 RESIDUE 1 A GLY 1 ROOT 16 LEU391 121 RESIDUE 1 A LEU 1 17 ARG394 129 RESIDUE 1 A ARG 0 ROOT 18 LEU402 140 RESIDUE 1 A LEU 0 ROOT 19 PHE404 148 RESIDUE 1 A PHE 0 ROOT 20 VAL418 159 RESIDUE 1 A VAL 1 ROOT 21 GLU419 166 RESIDUE 1 A GLU 2 22 GLY420 175 RESIDUE 1 A GLY 2 23 MET421 179 RESIDUE 1 A MET 1 24 ILE424 187 RESIDUE 1 A ILE 0 ROOT 25 LEU428 195 RESIDUE 1 A LEU 0 ROOT 26 MET517 203 RESIDUE 1 A MET 0 ROOT 27 LYS520 211 RESIDUE 1 A LYS 1 ROOT 28 GLY521 220 RESIDUE 1 A GLY 2 29 MET522 224 RESIDUE 1 A MET 1 30 HIS524 232 RESIDUE 1 A HIS 1 ROOT 31 LEU525 242 RESIDUE 1 A LEU 1 32 MET528 250 RESIDUE 1 A MET 0 ROOT 33 CYS530 258 RESIDUE 1 A CYS 0 ROOT 34 LEU536 264 RESIDUE 1 A LEU 0 ROOT 35 LEU539 272 RESIDUE 1 A LEU 0 ROOT 36 OHT1 279 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 29 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 \ 298 299 300 301 302 303 304 305 306 307 ATOM$RED STATIC ATOMS COLORGROUP SYSTEM 29 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 \ 298 299 300 301 302 303 304 305 306 307 # Name: GIJS04 # Creating user name: schaft # Creation time: Wed Jul 2 14:38:57 2003 # Modifying user name: schaft # Modification time: Wed Jul 2 14:38:57 2003 @MOLECULE GIJS04 68 34 34 0 0 SMALL USER_CHARGES @ATOM 1 O1 14.1050 -13.3210 1.8640 O.3 1 <1> 0.0000 2 C2 14.3260 -14.0140 0.8730 C.3 1 <1> 0.0000 3 O3 14.0970 -13.7130 2.7230 O.3 2 <2> 0.0000 4 C4 14.3090 -14.9170 2.8510 C.3 2 <2> 0.0000 5 O5 14.3360 -13.1700 2.0720 O.3 3 <3> 0.0000 6 C6 15.0340 -13.7700 1.2550 C.3 3 <3> 0.0000 7 O7 14.6310 -12.8890 2.9670 O.3 4 <4> 0.0000 8 C8 15.7510 -13.0860 3.4350 C.3 4 <4> 0.0000 9 O9 14.3300 -13.4580 2.7040 O.3 5 <5> 0.0000 10 C10 15.0200 -14.4730 2.7960 C.3 5 <5> 0.0000 11 O11 14.6070 -12.9160 2.5710 O.3 6 <6> 0.0000 12 C12 15.8010 -13.1880 2.4550 C.3 6 <6> 0.0000 13 O13 2.4400 -7.0510 4.8600 O.3 7 <7> 0.0000 14 C14 3.5880 -7.4290 4.6280 C.3 7 <7> 0.0000 15 H15 6.1390 -9.8090 4.6850 H 8 <8> 0.0000 16 N16 5.5130 -9.1230 5.0550 N.3 8 <8> 0.0000 17 H17 6.0440 -9.7180 4.0900 H 9 <9> 0.0000 18 N18 5.3670 -8.9850 4.1460 N.3 9 <9> 0.0000 19 H19 11.2870 -10.4530 2.0150 H 10 <10> 0.0000 20 N20 10.9270 -9.6770 1.4970 N.3 10 <10> 0.0000 21 H21 11.5420 -10.2860 2.1440 H 11 <11> 0.0000 22 N22 11.3170 -9.4220 1.6940 N.3 11 <11> 0.0000 23 H23 11.0870 -10.2520 3.1490 H 12 <12> 0.0000 24 N24 10.6220 -9.3700 3.2280 N.3 12 <12> 0.0000 25 H25 11.8110 -10.1680 2.2990 H 13 <13> 0.0000 26 N26 11.7260 -9.2430 1.9300 N.3 13 <13> 0.0000 27 H27 11.3840 -10.1360 3.2420 H 14 <14> 0.0000 28 N28 11.0750 -9.1940 3.3690 N.3 14 <14> 0.0000 29 H29 10.0280 -12.0790 -2.5910 H 15 <15> 0.0000 30 N30 11.0050 -12.0740 -2.8030 N.3 15 <15> 0.0000 31 H31 9.9920 -11.6540 -1.9220 H 16 <16> 0.0000 32 N32 10.9490 -11.4130 -1.7620 N.3 16 <16> 0.0000 33 H33 9.9920 -11.7690 -2.6190 H 17 <17> 0.0000 34 N34 10.9500 -11.5910 -2.8460 N.3 17 <17> 0.0000 35 H35 9.7020 -11.8060 -3.2620 H 18 <18> 0.0000 36 N36 10.4980 -11.6490 -3.8460 N.3 18 <18> 0.0000 37 H37 9.6410 -11.2100 -1.4440 H 19 <19> 0.0000 38 N38 10.4030 -10.7230 -1.0180 N.3 19 <19> 0.0000 39 H39 9.9040 -11.3640 -2.0040 H 20 <20> 0.0000 40 N40 10.8120 -10.9620 -1.8900 N.3 20 <20> 0.0000 41 H41 9.9040 -11.4680 -2.6340 H 21 <21> 0.0000 42 N42 10.8130 -11.1230 -2.8700 N.3 21 <21> 0.0000 43 H43 9.5400 -11.2150 -3.1380 H 22 <22> 0.0000 44 N44 10.2470 -10.7300 -3.6530 N.3 22 <22> 0.0000 45 H45 10.5290 -13.6720 -2.3040 H 23 <23> 0.0000 46 N46 11.4590 -13.3940 -2.5460 N.3 23 <23> 0.0000 47 H47 10.5280 -13.5570 -1.6070 H 24 <24> 0.0000 48 N48 11.4570 -13.2160 -1.4620 N.3 24 <24> 0.0000 49 H49 10.6090 -13.9640 -2.2210 H 25 <25> 0.0000 50 N50 11.5820 -13.8490 -2.4180 N.3 25 <25> 0.0000 51 H51 10.6070 -13.8610 -1.5910 H 26 <26> 0.0000 52 N52 11.5800 -13.6880 -1.4380 N.3 26 <26> 0.0000 53 H53 0.5130 -6.4160 3.3710 H 27 <27> 0.0000 54 N54 0.8080 -5.4730 3.5290 N.3 27 <27> 0.0000 55 H55 2.6470 -7.4770 4.3100 H 28 <28> 0.0000 56 N56 2.9900 -6.7120 4.8540 N.3 28 <28> 0.0000 57 H57 2.6520 -8.4750 4.9760 H 29 <29> 0.0000 58 N58 2.9980 -8.2640 5.8900 N.3 29 <29> 0.0000 59 H59 13.8550 -3.0070 7.0920 H 30 <30> 0.0000 60 N60 13.3070 -3.2060 6.2800 N.3 30 <30> 0.0000 61 H61 14.0560 -3.4850 4.1520 H 31 <31> 0.0000 62 N62 13.8750 -4.1580 4.8680 N.3 31 <31> 0.0000 63 H63 14.8400 -5.4350 5.3800 H 32 <32> 0.0000 64 N64 13.8480 -5.3120 5.3540 N.3 32 <32> 0.0000 65 H65 14.9010 -5.4570 4.9420 H 33 <33> 0.0000 66 N66 13.9410 -5.3450 4.6860 N.3 33 <33> 0.0000 67 H67 16.4910 -7.4150 -1.4730 H 34 <34> 0.0000 68 N68 15.8420 -7.9760 -1.9870 N.3 34 <34> 0.0000 @BOND 1 1 2 1 2 3 4 1 3 5 6 1 4 7 8 1 5 9 10 1 6 11 12 1 7 13 14 1 8 15 16 1 9 17 18 1 10 19 20 1 11 21 22 1 12 23 24 1 13 25 26 1 14 27 28 1 15 29 30 1 16 31 32 1 17 33 34 1 18 35 36 1 19 37 38 1 20 39 40 1 21 41 42 1 22 43 44 1 23 45 46 1 24 47 48 1 25 49 50 1 26 51 52 1 27 53 54 1 28 55 56 1 29 57 58 1 30 59 60 1 31 61 62 1 32 63 64 1 33 65 66 1 34 67 68 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT 2 **** 3 TEMP 0 **** **** 0 ROOT 3 **** 5 TEMP 0 **** **** 0 ROOT 4 **** 7 TEMP 0 **** **** 0 ROOT 5 **** 9 TEMP 0 **** **** 0 ROOT 6 **** 11 TEMP 0 **** **** 0 ROOT 7 **** 13 TEMP 0 **** **** 0 ROOT 8 **** 15 TEMP 0 **** **** 0 ROOT 9 **** 17 TEMP 0 **** **** 0 ROOT 10 **** 19 TEMP 0 **** **** 0 ROOT 11 **** 21 TEMP 0 **** **** 0 ROOT 12 **** 23 TEMP 0 **** **** 0 ROOT 13 **** 25 TEMP 0 **** **** 0 ROOT 14 **** 27 TEMP 0 **** **** 0 ROOT 15 **** 29 TEMP 0 **** **** 0 ROOT 16 **** 31 TEMP 0 **** **** 0 ROOT 17 **** 33 TEMP 0 **** **** 0 ROOT 18 **** 35 TEMP 0 **** **** 0 ROOT 19 **** 37 TEMP 0 **** **** 0 ROOT 20 **** 39 TEMP 0 **** **** 0 ROOT 21 **** 41 TEMP 0 **** **** 0 ROOT 22 **** 43 TEMP 0 **** **** 0 ROOT 23 **** 45 TEMP 0 **** **** 0 ROOT 24 **** 47 TEMP 0 **** **** 0 ROOT 25 **** 49 TEMP 0 **** **** 0 ROOT 26 **** 51 TEMP 0 **** **** 0 ROOT 27 **** 53 TEMP 0 **** **** 0 ROOT 28 **** 55 TEMP 0 **** **** 0 ROOT 29 **** 57 TEMP 0 **** **** 0 ROOT 30 **** 59 TEMP 0 **** **** 0 ROOT 31 **** 61 TEMP 0 **** **** 0 ROOT 32 **** 63 TEMP 0 **** **** 0 ROOT 33 **** 65 TEMP 0 **** **** 0 ROOT 34 **** 67 TEMP 0 **** **** 0 ROOT