USER MOD reduce.3.24.130724 H: found=0, std=0, add=444, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 440 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 CYS SG : rot 156:sc= 0.36 USER MOD Set 1.2: A 10 CYS SG : rot -52:sc= -3.98! USER MOD Set 1.3: A 28 CYS SG : rot -124:sc= 1.1 USER MOD Set 1.4: A 31 CYS SG : rot 144:sc= -0.214 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 75:sc= 1.17 USER MOD Single : A 9 ASN :FLIP amide:sc= -1.03 F(o=-1.7!,f=-1) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot -100:sc= 0.0254 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 63:sc= 0.747 USER MOD Single : A 15 THR OG1 : rot -140:sc= 0.328 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0618 USER MOD Single : A 21 SER OG : rot 180:sc= 0.54 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.343 F(o=-1.3,f=-0.34) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.0501 X(o=-0.05,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.105 K(o=-0.11,f=-2.6!) USER MOD Single : A 41 ASN : amide:sc= -0.932 X(o=-0.93,f=-1.4) USER MOD Single : A 45 THR OG1 : rot -22:sc= 0.275 USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -117:sc= -0.326 (180deg=-2.06) USER MOD Single : A 52 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.94) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.268 USER MOD Single : A 55 ASN : amide:sc= -2.31 K(o=-2.3,f=-5.7!) USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= -0.0103 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 1068 N ALA A 3 -6.533 9.337 14.531 1.00 0.00 N ATOM 1069 CA ALA A 3 -7.428 8.961 15.661 1.00 0.00 C ATOM 1070 C ALA A 3 -8.896 9.118 15.262 1.00 0.00 C ATOM 1071 O ALA A 3 -9.379 10.211 15.043 1.00 0.00 O ATOM 1072 CB ALA A 3 -7.134 9.856 16.866 1.00 0.00 C ATOM 0 HA ALA A 3 -7.243 7.918 15.918 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.789 9.580 17.692 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.095 9.729 17.169 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.308 10.898 16.597 1.00 0.00 H new ATOM 1078 N GLY A 4 -9.612 8.030 15.193 1.00 0.00 N ATOM 1079 CA GLY A 4 -11.056 8.103 14.838 1.00 0.00 C ATOM 1080 C GLY A 4 -11.234 8.196 13.323 1.00 0.00 C ATOM 1081 O GLY A 4 -12.331 8.061 12.816 1.00 0.00 O ATOM 0 H GLY A 4 -9.257 7.090 15.368 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.574 7.222 15.217 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.510 8.970 15.317 1.00 0.00 H new ATOM 1085 N THR A 5 -10.185 8.445 12.585 1.00 0.00 N ATOM 1086 CA THR A 5 -10.364 8.560 11.111 1.00 0.00 C ATOM 1087 C THR A 5 -10.704 7.200 10.520 1.00 0.00 C ATOM 1088 O THR A 5 -9.870 6.319 10.440 1.00 0.00 O ATOM 1089 CB THR A 5 -9.092 9.081 10.442 1.00 0.00 C ATOM 1090 OG1 THR A 5 -8.545 10.139 11.216 1.00 0.00 O ATOM 1091 CG2 THR A 5 -9.431 9.591 9.030 1.00 0.00 C ATOM 0 H THR A 5 -9.233 8.571 12.930 1.00 0.00 H new ATOM 0 HA THR A 5 -11.177 9.263 10.928 1.00 0.00 H new ATOM 0 HB THR A 5 -8.361 8.275 10.371 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.729 10.470 10.787 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.526 9.963 8.550 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.846 8.775 8.438 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.162 10.397 9.100 1.00 0.00 H new ATOM 1099 N VAL A 6 -11.916 7.044 10.066 1.00 0.00 N ATOM 1100 CA VAL A 6 -12.343 5.771 9.422 1.00 0.00 C ATOM 1101 C VAL A 6 -12.798 6.127 8.018 1.00 0.00 C ATOM 1102 O VAL A 6 -13.405 7.156 7.799 1.00 0.00 O ATOM 1103 CB VAL A 6 -13.496 5.142 10.198 1.00 0.00 C ATOM 1104 CG1 VAL A 6 -12.981 4.619 11.538 1.00 0.00 C ATOM 1105 CG2 VAL A 6 -14.582 6.193 10.438 1.00 0.00 C ATOM 0 H VAL A 6 -12.642 7.759 10.115 1.00 0.00 H new ATOM 0 HA VAL A 6 -11.525 5.051 9.405 1.00 0.00 H new ATOM 0 HB VAL A 6 -13.915 4.315 9.624 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -13.804 4.169 12.094 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -12.209 3.870 11.364 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -12.563 5.444 12.114 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -15.406 5.744 10.992 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -14.166 7.021 11.012 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -14.948 6.563 9.480 1.00 0.00 H new ATOM 1115 N CYS A 7 -12.506 5.314 7.058 1.00 0.00 N ATOM 1116 CA CYS A 7 -12.916 5.643 5.676 1.00 0.00 C ATOM 1117 C CYS A 7 -14.429 5.731 5.565 1.00 0.00 C ATOM 1118 O CYS A 7 -15.149 4.787 5.825 1.00 0.00 O ATOM 1119 CB CYS A 7 -12.385 4.569 4.750 1.00 0.00 C ATOM 1120 SG CYS A 7 -12.800 4.975 3.044 1.00 0.00 S ATOM 0 H CYS A 7 -12.001 4.435 7.168 1.00 0.00 H new ATOM 0 HA CYS A 7 -12.507 6.614 5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -11.304 4.483 4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -12.811 3.602 5.017 1.00 0.00 H new ATOM 0 HG CYS A 7 -11.962 4.387 2.242 1.00 0.00 H new ATOM 1125 N SER A 8 -14.907 6.873 5.175 1.00 0.00 N ATOM 1126 CA SER A 8 -16.367 7.069 5.033 1.00 0.00 C ATOM 1127 C SER A 8 -16.922 6.081 4.008 1.00 0.00 C ATOM 1128 O SER A 8 -18.007 5.558 4.166 1.00 0.00 O ATOM 1129 CB SER A 8 -16.628 8.492 4.537 1.00 0.00 C ATOM 1130 OG SER A 8 -16.106 9.423 5.476 1.00 0.00 O ATOM 0 H SER A 8 -14.339 7.689 4.946 1.00 0.00 H new ATOM 0 HA SER A 8 -16.852 6.907 5.996 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.161 8.641 3.563 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.698 8.653 4.406 1.00 0.00 H new ATOM 0 HG SER A 8 -15.130 9.455 5.397 1.00 0.00 H new ATOM 1136 N ASN A 9 -16.209 5.853 2.933 1.00 0.00 N ATOM 1137 CA ASN A 9 -16.739 4.936 1.888 1.00 0.00 C ATOM 1138 C ASN A 9 -16.581 3.460 2.273 1.00 0.00 C ATOM 1139 O ASN A 9 -17.461 2.673 1.983 1.00 0.00 O ATOM 1140 CB ASN A 9 -15.980 5.193 0.588 1.00 0.00 C ATOM 1141 CG ASN A 9 -16.372 6.562 0.029 1.00 0.00 C ATOM 1142 OD1 ASN A 9 -17.335 7.240 0.595 1.00 0.00 O flip ATOM 1143 ND2 ASN A 9 -15.792 7.025 -0.933 1.00 0.00 N flip ATOM 0 H ASN A 9 -15.294 6.259 2.738 1.00 0.00 H new ATOM 0 HA ASN A 9 -17.805 5.134 1.774 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -14.906 5.156 0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.208 4.413 -0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -15.040 6.498 -1.377 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -16.057 7.940 -1.296 1.00 0.00 H new ATOM 1150 N CYS A 10 -15.479 3.046 2.890 1.00 0.00 N ATOM 1151 CA CYS A 10 -15.332 1.581 3.229 1.00 0.00 C ATOM 1152 C CYS A 10 -14.971 1.359 4.705 1.00 0.00 C ATOM 1153 O CYS A 10 -14.648 0.255 5.096 1.00 0.00 O ATOM 1154 CB CYS A 10 -14.293 0.910 2.308 1.00 0.00 C ATOM 1155 SG CYS A 10 -12.606 1.322 2.821 1.00 0.00 S ATOM 0 H CYS A 10 -14.699 3.643 3.165 1.00 0.00 H new ATOM 0 HA CYS A 10 -16.303 1.115 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.429 -0.171 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.453 1.232 1.279 1.00 0.00 H new ATOM 0 HG CYS A 10 -12.488 2.612 2.929 1.00 0.00 H new ATOM 1160 N GLN A 11 -15.065 2.365 5.538 1.00 0.00 N ATOM 1161 CA GLN A 11 -14.786 2.180 7.000 1.00 0.00 C ATOM 1162 C GLN A 11 -13.401 1.584 7.271 1.00 0.00 C ATOM 1163 O GLN A 11 -13.028 1.405 8.413 1.00 0.00 O ATOM 1164 CB GLN A 11 -15.850 1.254 7.595 1.00 0.00 C ATOM 1165 CG GLN A 11 -17.197 1.976 7.624 1.00 0.00 C ATOM 1166 CD GLN A 11 -18.295 0.975 7.978 1.00 0.00 C ATOM 1167 OE1 GLN A 11 -18.557 0.723 9.137 1.00 0.00 O ATOM 1168 NE2 GLN A 11 -18.953 0.385 7.017 1.00 0.00 N ATOM 0 H GLN A 11 -15.325 3.314 5.268 1.00 0.00 H new ATOM 0 HA GLN A 11 -14.812 3.166 7.464 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -15.927 0.343 7.002 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -15.564 0.955 8.603 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -17.175 2.784 8.356 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -17.401 2.430 6.654 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -18.733 0.597 6.044 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -19.687 -0.287 7.240 1.00 0.00 H new ATOM 1177 N THR A 12 -12.624 1.281 6.274 1.00 0.00 N ATOM 1178 CA THR A 12 -11.281 0.712 6.572 1.00 0.00 C ATOM 1179 C THR A 12 -10.490 1.761 7.373 1.00 0.00 C ATOM 1180 O THR A 12 -10.776 2.938 7.288 1.00 0.00 O ATOM 1181 CB THR A 12 -10.565 0.362 5.257 1.00 0.00 C ATOM 1182 OG1 THR A 12 -9.473 -0.501 5.529 1.00 0.00 O ATOM 1183 CG2 THR A 12 -10.056 1.626 4.574 1.00 0.00 C ATOM 0 H THR A 12 -12.851 1.398 5.286 1.00 0.00 H new ATOM 0 HA THR A 12 -11.366 -0.204 7.157 1.00 0.00 H new ATOM 0 HB THR A 12 -11.272 -0.135 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.641 0.017 5.538 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.552 1.360 3.645 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.896 2.285 4.355 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.355 2.139 5.233 1.00 0.00 H new ATOM 1191 N SER A 13 -9.510 1.358 8.156 1.00 0.00 N ATOM 1192 CA SER A 13 -8.721 2.361 8.962 1.00 0.00 C ATOM 1193 C SER A 13 -7.215 2.097 8.788 1.00 0.00 C ATOM 1194 O SER A 13 -6.398 2.646 9.499 1.00 0.00 O ATOM 1195 CB SER A 13 -9.090 2.230 10.437 1.00 0.00 C ATOM 1196 OG SER A 13 -8.587 0.997 10.937 1.00 0.00 O ATOM 0 H SER A 13 -9.222 0.386 8.273 1.00 0.00 H new ATOM 0 HA SER A 13 -8.955 3.367 8.613 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.674 3.063 11.004 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.172 2.271 10.559 1.00 0.00 H new ATOM 0 HG SER A 13 -8.820 0.909 11.885 1.00 0.00 H new ATOM 1202 N THR A 14 -6.846 1.253 7.853 1.00 0.00 N ATOM 1203 CA THR A 14 -5.396 0.932 7.623 1.00 0.00 C ATOM 1204 C THR A 14 -4.967 1.544 6.291 1.00 0.00 C ATOM 1205 O THR A 14 -4.400 0.896 5.441 1.00 0.00 O ATOM 1206 CB THR A 14 -5.222 -0.588 7.573 1.00 0.00 C ATOM 1207 OG1 THR A 14 -5.719 -1.082 6.338 1.00 0.00 O ATOM 1208 CG2 THR A 14 -5.996 -1.224 8.727 1.00 0.00 C ATOM 0 H THR A 14 -7.493 0.767 7.232 1.00 0.00 H new ATOM 0 HA THR A 14 -4.785 1.338 8.429 1.00 0.00 H new ATOM 0 HB THR A 14 -4.165 -0.837 7.662 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.188 -0.714 5.601 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.874 -2.307 8.694 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.614 -0.844 9.675 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.053 -0.975 8.637 1.00 0.00 H new ATOM 1216 N THR A 15 -5.303 2.776 6.092 1.00 0.00 N ATOM 1217 CA THR A 15 -4.996 3.457 4.798 1.00 0.00 C ATOM 1218 C THR A 15 -3.530 3.879 4.722 1.00 0.00 C ATOM 1219 O THR A 15 -2.922 4.234 5.713 1.00 0.00 O ATOM 1220 CB THR A 15 -5.852 4.721 4.717 1.00 0.00 C ATOM 1221 OG1 THR A 15 -5.199 5.776 5.411 1.00 0.00 O ATOM 1222 CG2 THR A 15 -7.183 4.455 5.400 1.00 0.00 C ATOM 0 H THR A 15 -5.786 3.358 6.777 1.00 0.00 H new ATOM 0 HA THR A 15 -5.204 2.765 3.982 1.00 0.00 H new ATOM 0 HB THR A 15 -6.003 4.995 3.673 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.862 6.304 5.903 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.803 5.350 5.349 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.691 3.632 4.898 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.010 4.192 6.444 1.00 0.00 H new ATOM 1230 N THR A 16 -2.968 3.887 3.540 1.00 0.00 N ATOM 1231 CA THR A 16 -1.558 4.336 3.401 1.00 0.00 C ATOM 1232 C THR A 16 -1.550 5.864 3.489 1.00 0.00 C ATOM 1233 O THR A 16 -0.679 6.458 4.092 1.00 0.00 O ATOM 1234 CB THR A 16 -0.986 3.889 2.054 1.00 0.00 C ATOM 1235 OG1 THR A 16 -1.510 4.712 1.022 1.00 0.00 O ATOM 1236 CG2 THR A 16 -1.366 2.439 1.788 1.00 0.00 C ATOM 0 H THR A 16 -3.424 3.603 2.673 1.00 0.00 H new ATOM 0 HA THR A 16 -0.943 3.900 4.188 1.00 0.00 H new ATOM 0 HB THR A 16 0.100 3.977 2.077 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.143 4.428 0.159 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.956 2.126 0.828 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.962 1.806 2.578 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.452 2.345 1.767 1.00 0.00 H new ATOM 1244 N LEU A 17 -2.547 6.505 2.918 1.00 0.00 N ATOM 1245 CA LEU A 17 -2.633 8.000 3.001 1.00 0.00 C ATOM 1246 C LEU A 17 -4.105 8.371 3.189 1.00 0.00 C ATOM 1247 O LEU A 17 -4.964 7.898 2.470 1.00 0.00 O ATOM 1248 CB LEU A 17 -2.081 8.675 1.716 1.00 0.00 C ATOM 1249 CG LEU A 17 -1.413 10.019 2.068 1.00 0.00 C ATOM 1250 CD1 LEU A 17 -0.151 9.777 2.940 1.00 0.00 C ATOM 1251 CD2 LEU A 17 -1.044 10.774 0.764 1.00 0.00 C ATOM 0 H LEU A 17 -3.303 6.057 2.399 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.028 8.352 3.837 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.359 8.017 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.891 8.838 1.005 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.110 10.630 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.313 10.733 3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.437 9.269 3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.559 9.159 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.572 11.724 1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.353 10.169 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.947 10.960 0.183 1.00 0.00 H new ATOM 1263 N TRP A 18 -4.413 9.211 4.136 1.00 0.00 N ATOM 1264 CA TRP A 18 -5.832 9.603 4.344 1.00 0.00 C ATOM 1265 C TRP A 18 -6.216 10.666 3.312 1.00 0.00 C ATOM 1266 O TRP A 18 -5.536 11.658 3.142 1.00 0.00 O ATOM 1267 CB TRP A 18 -5.986 10.182 5.764 1.00 0.00 C ATOM 1268 CG TRP A 18 -6.226 9.071 6.747 1.00 0.00 C ATOM 1269 CD1 TRP A 18 -5.417 8.762 7.787 1.00 0.00 C ATOM 1270 CD2 TRP A 18 -7.332 8.119 6.795 1.00 0.00 C ATOM 1271 NE1 TRP A 18 -5.959 7.686 8.468 1.00 0.00 N ATOM 1272 CE2 TRP A 18 -7.137 7.257 7.901 1.00 0.00 C ATOM 1273 CE3 TRP A 18 -8.475 7.921 6.001 1.00 0.00 C ATOM 1274 CZ2 TRP A 18 -8.039 6.240 8.208 1.00 0.00 C ATOM 1275 CZ3 TRP A 18 -9.384 6.894 6.307 1.00 0.00 C ATOM 1276 CH2 TRP A 18 -9.166 6.057 7.407 1.00 0.00 C ATOM 0 H TRP A 18 -3.744 9.642 4.774 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.481 8.735 4.229 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.088 10.735 6.040 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -6.816 10.888 5.790 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.500 9.271 8.043 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.535 7.261 9.293 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -8.656 8.562 5.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.867 5.599 9.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -10.258 6.750 5.689 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.870 5.270 7.635 1.00 0.00 H new ATOM 1287 N ARG A 19 -7.309 10.457 2.632 1.00 0.00 N ATOM 1288 CA ARG A 19 -7.785 11.430 1.602 1.00 0.00 C ATOM 1289 C ARG A 19 -9.106 12.054 2.053 1.00 0.00 C ATOM 1290 O ARG A 19 -9.644 11.720 3.088 1.00 0.00 O ATOM 1291 CB ARG A 19 -7.993 10.691 0.264 1.00 0.00 C ATOM 1292 CG ARG A 19 -6.651 10.563 -0.495 1.00 0.00 C ATOM 1293 CD ARG A 19 -6.294 11.897 -1.174 1.00 0.00 C ATOM 1294 NE ARG A 19 -5.379 11.651 -2.338 1.00 0.00 N ATOM 1295 CZ ARG A 19 -4.227 11.043 -2.206 1.00 0.00 C ATOM 1296 NH1 ARG A 19 -3.754 10.746 -1.028 1.00 0.00 N ATOM 1297 NH2 ARG A 19 -3.521 10.774 -3.269 1.00 0.00 N ATOM 0 H ARG A 19 -7.905 9.638 2.747 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.043 12.218 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.409 9.701 0.449 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.715 11.231 -0.349 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.860 10.276 0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.722 9.774 -1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.202 12.396 -1.513 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.813 12.562 -0.457 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.665 11.969 -3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.283 10.987 -0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.855 10.272 -0.944 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.868 11.037 -4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.622 10.301 -3.178 1.00 0.00 H new ATOM 1311 N ARG A 20 -9.645 12.933 1.252 1.00 0.00 N ATOM 1312 CA ARG A 20 -10.958 13.570 1.578 1.00 0.00 C ATOM 1313 C ARG A 20 -11.834 13.480 0.330 1.00 0.00 C ATOM 1314 O ARG A 20 -11.353 13.599 -0.780 1.00 0.00 O ATOM 1315 CB ARG A 20 -10.743 15.039 1.975 1.00 0.00 C ATOM 1316 CG ARG A 20 -10.039 15.130 3.342 1.00 0.00 C ATOM 1317 CD ARG A 20 -11.049 14.920 4.483 1.00 0.00 C ATOM 1318 NE ARG A 20 -10.343 15.009 5.794 1.00 0.00 N ATOM 1319 CZ ARG A 20 -11.031 15.147 6.898 1.00 0.00 C ATOM 1320 NH1 ARG A 20 -12.333 15.227 6.853 1.00 0.00 N ATOM 1321 NH2 ARG A 20 -10.415 15.202 8.048 1.00 0.00 N ATOM 0 H ARG A 20 -9.228 13.242 0.374 1.00 0.00 H new ATOM 0 HA ARG A 20 -11.437 13.062 2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.144 15.543 1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.702 15.555 2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.251 14.379 3.403 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.560 16.103 3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.836 15.672 4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.531 13.947 4.382 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.325 14.962 5.830 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.816 15.182 5.956 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.867 15.335 7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.398 15.137 8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.951 15.310 8.909 1.00 0.00 H new ATOM 1335 N SER A 21 -13.115 13.270 0.493 1.00 0.00 N ATOM 1336 CA SER A 21 -14.012 13.171 -0.700 1.00 0.00 C ATOM 1337 C SER A 21 -14.567 14.566 -1.019 1.00 0.00 C ATOM 1338 O SER A 21 -14.570 15.439 -0.178 1.00 0.00 O ATOM 1339 CB SER A 21 -15.158 12.185 -0.404 1.00 0.00 C ATOM 1340 OG SER A 21 -16.413 12.819 -0.631 1.00 0.00 O ATOM 0 H SER A 21 -13.578 13.163 1.396 1.00 0.00 H new ATOM 0 HA SER A 21 -13.455 12.802 -1.561 1.00 0.00 H new ATOM 0 HB2 SER A 21 -15.065 11.304 -1.040 1.00 0.00 H new ATOM 0 HB3 SER A 21 -15.096 11.841 0.628 1.00 0.00 H new ATOM 0 HG SER A 21 -17.138 12.187 -0.443 1.00 0.00 H new ATOM 1346 N PRO A 22 -15.028 14.781 -2.229 1.00 0.00 N ATOM 1347 CA PRO A 22 -15.586 16.106 -2.619 1.00 0.00 C ATOM 1348 C PRO A 22 -16.680 16.581 -1.646 1.00 0.00 C ATOM 1349 O PRO A 22 -17.047 17.738 -1.627 1.00 0.00 O ATOM 1350 CB PRO A 22 -16.161 15.820 -4.027 1.00 0.00 C ATOM 1351 CG PRO A 22 -15.983 14.317 -4.330 1.00 0.00 C ATOM 1352 CD PRO A 22 -15.026 13.733 -3.289 1.00 0.00 C ATOM 0 HA PRO A 22 -14.846 16.906 -2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -17.215 16.093 -4.069 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -15.646 16.421 -4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -16.944 13.805 -4.293 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -15.585 14.176 -5.335 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -15.374 12.772 -2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -14.029 13.572 -3.699 1.00 0.00 H new ATOM 1360 N MET A 23 -17.205 15.687 -0.846 1.00 0.00 N ATOM 1361 CA MET A 23 -18.279 16.070 0.123 1.00 0.00 C ATOM 1362 C MET A 23 -17.662 16.396 1.487 1.00 0.00 C ATOM 1363 O MET A 23 -18.325 16.896 2.374 1.00 0.00 O ATOM 1364 CB MET A 23 -19.247 14.896 0.291 1.00 0.00 C ATOM 1365 CG MET A 23 -20.013 14.654 -1.010 1.00 0.00 C ATOM 1366 SD MET A 23 -21.148 13.261 -0.776 1.00 0.00 S ATOM 1367 CE MET A 23 -21.968 13.342 -2.387 1.00 0.00 C ATOM 0 H MET A 23 -16.935 14.704 -0.822 1.00 0.00 H new ATOM 0 HA MET A 23 -18.806 16.945 -0.258 1.00 0.00 H new ATOM 0 HB2 MET A 23 -18.696 13.998 0.570 1.00 0.00 H new ATOM 0 HB3 MET A 23 -19.947 15.105 1.100 1.00 0.00 H new ATOM 0 HG2 MET A 23 -20.568 15.549 -1.292 1.00 0.00 H new ATOM 0 HG3 MET A 23 -19.318 14.441 -1.822 1.00 0.00 H new ATOM 0 HE1 MET A 23 -22.719 12.555 -2.453 1.00 0.00 H new ATOM 0 HE2 MET A 23 -22.449 14.313 -2.502 1.00 0.00 H new ATOM 0 HE3 MET A 23 -21.230 13.207 -3.178 1.00 0.00 H new ATOM 1377 N GLY A 24 -16.404 16.099 1.668 1.00 0.00 N ATOM 1378 CA GLY A 24 -15.745 16.370 2.981 1.00 0.00 C ATOM 1379 C GLY A 24 -15.876 15.129 3.863 1.00 0.00 C ATOM 1380 O GLY A 24 -15.835 15.204 5.075 1.00 0.00 O ATOM 0 H GLY A 24 -15.801 15.679 0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.694 16.618 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -16.209 17.229 3.466 1.00 0.00 H new ATOM 1384 N ASP A 25 -16.033 13.982 3.255 1.00 0.00 N ATOM 1385 CA ASP A 25 -16.172 12.714 4.026 1.00 0.00 C ATOM 1386 C ASP A 25 -14.810 11.983 4.056 1.00 0.00 C ATOM 1387 O ASP A 25 -14.320 11.586 3.018 1.00 0.00 O ATOM 1388 CB ASP A 25 -17.176 11.821 3.288 1.00 0.00 C ATOM 1389 CG ASP A 25 -18.452 12.615 2.990 1.00 0.00 C ATOM 1390 OD1 ASP A 25 -18.431 13.823 3.159 1.00 0.00 O ATOM 1391 OD2 ASP A 25 -19.428 12.000 2.595 1.00 0.00 O ATOM 0 H ASP A 25 -16.071 13.870 2.242 1.00 0.00 H new ATOM 0 HA ASP A 25 -16.503 12.926 5.042 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -16.738 11.456 2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -17.413 10.947 3.894 1.00 0.00 H new ATOM 1396 N PRO A 26 -14.189 11.788 5.207 1.00 0.00 N ATOM 1397 CA PRO A 26 -12.874 11.074 5.244 1.00 0.00 C ATOM 1398 C PRO A 26 -12.903 9.752 4.457 1.00 0.00 C ATOM 1399 O PRO A 26 -13.796 8.946 4.625 1.00 0.00 O ATOM 1400 CB PRO A 26 -12.689 10.835 6.752 1.00 0.00 C ATOM 1401 CG PRO A 26 -13.597 11.827 7.492 1.00 0.00 C ATOM 1402 CD PRO A 26 -14.718 12.242 6.530 1.00 0.00 C ATOM 0 HA PRO A 26 -12.063 11.635 4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.950 9.809 7.012 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.648 10.982 7.038 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.013 11.368 8.389 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.028 12.699 7.815 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -15.664 11.760 6.776 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.893 13.318 6.550 1.00 0.00 H new ATOM 1410 N VAL A 27 -11.926 9.525 3.609 1.00 0.00 N ATOM 1411 CA VAL A 27 -11.886 8.246 2.818 1.00 0.00 C ATOM 1412 C VAL A 27 -10.454 7.707 2.760 1.00 0.00 C ATOM 1413 O VAL A 27 -9.501 8.438 2.939 1.00 0.00 O ATOM 1414 CB VAL A 27 -12.394 8.488 1.392 1.00 0.00 C ATOM 1415 CG1 VAL A 27 -13.929 8.507 1.385 1.00 0.00 C ATOM 1416 CG2 VAL A 27 -11.842 9.827 0.889 1.00 0.00 C ATOM 0 H VAL A 27 -11.155 10.168 3.429 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.528 7.516 3.310 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.055 7.687 0.735 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -14.286 8.679 0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.306 7.550 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.286 9.305 2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.197 10.009 -0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.183 10.630 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.752 9.795 0.891 1.00 0.00 H new ATOM 1426 N CYS A 28 -10.291 6.433 2.485 1.00 0.00 N ATOM 1427 CA CYS A 28 -8.917 5.868 2.386 1.00 0.00 C ATOM 1428 C CYS A 28 -8.371 6.157 0.986 1.00 0.00 C ATOM 1429 O CYS A 28 -9.117 6.371 0.051 1.00 0.00 O ATOM 1430 CB CYS A 28 -8.924 4.351 2.673 1.00 0.00 C ATOM 1431 SG CYS A 28 -9.764 3.429 1.355 1.00 0.00 S ATOM 0 H CYS A 28 -11.048 5.768 2.327 1.00 0.00 H new ATOM 0 HA CYS A 28 -8.274 6.335 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.899 3.994 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.421 4.162 3.624 1.00 0.00 H new ATOM 0 HG CYS A 28 -10.724 2.718 1.867 1.00 0.00 H new ATOM 1436 N ASN A 29 -7.079 6.212 0.845 1.00 0.00 N ATOM 1437 CA ASN A 29 -6.482 6.542 -0.483 1.00 0.00 C ATOM 1438 C ASN A 29 -7.085 5.674 -1.588 1.00 0.00 C ATOM 1439 O ASN A 29 -7.195 6.099 -2.722 1.00 0.00 O ATOM 1440 CB ASN A 29 -4.973 6.295 -0.431 1.00 0.00 C ATOM 1441 CG ASN A 29 -4.343 6.680 -1.770 1.00 0.00 C ATOM 1442 OD1 ASN A 29 -3.903 7.895 -1.944 1.00 0.00 O flip ATOM 1443 ND2 ASN A 29 -4.243 5.863 -2.664 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.406 6.043 1.592 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.693 7.588 -0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.526 6.879 0.374 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.773 5.246 -0.212 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.587 4.913 -2.527 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.815 6.128 -3.551 1.00 0.00 H new ATOM 1450 N ALA A 30 -7.467 4.472 -1.292 1.00 0.00 N ATOM 1451 CA ALA A 30 -8.044 3.612 -2.361 1.00 0.00 C ATOM 1452 C ALA A 30 -9.457 4.096 -2.759 1.00 0.00 C ATOM 1453 O ALA A 30 -9.733 4.303 -3.924 1.00 0.00 O ATOM 1454 CB ALA A 30 -8.082 2.172 -1.870 1.00 0.00 C ATOM 0 H ALA A 30 -7.408 4.046 -0.367 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.418 3.675 -3.251 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.503 1.534 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.070 1.840 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.700 2.109 -0.974 1.00 0.00 H new ATOM 1460 N CYS A 31 -10.363 4.265 -1.820 1.00 0.00 N ATOM 1461 CA CYS A 31 -11.748 4.720 -2.198 1.00 0.00 C ATOM 1462 C CYS A 31 -11.689 6.056 -2.926 1.00 0.00 C ATOM 1463 O CYS A 31 -12.395 6.284 -3.872 1.00 0.00 O ATOM 1464 CB CYS A 31 -12.623 4.924 -0.956 1.00 0.00 C ATOM 1465 SG CYS A 31 -13.092 3.336 -0.255 1.00 0.00 S ATOM 0 H CYS A 31 -10.209 4.111 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.172 3.945 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.082 5.511 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.516 5.490 -1.221 1.00 0.00 H new ATOM 0 HG CYS A 31 -13.126 3.427 1.041 1.00 0.00 H new ATOM 1470 N GLY A 32 -10.874 6.952 -2.485 1.00 0.00 N ATOM 1471 CA GLY A 32 -10.831 8.268 -3.164 1.00 0.00 C ATOM 1472 C GLY A 32 -10.557 8.068 -4.651 1.00 0.00 C ATOM 1473 O GLY A 32 -11.232 8.621 -5.497 1.00 0.00 O ATOM 0 H GLY A 32 -10.240 6.839 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -11.777 8.791 -3.025 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.054 8.892 -2.721 1.00 0.00 H new ATOM 1477 N LEU A 33 -9.566 7.292 -4.975 1.00 0.00 N ATOM 1478 CA LEU A 33 -9.237 7.065 -6.406 1.00 0.00 C ATOM 1479 C LEU A 33 -10.323 6.221 -7.080 1.00 0.00 C ATOM 1480 O LEU A 33 -10.835 6.575 -8.121 1.00 0.00 O ATOM 1481 CB LEU A 33 -7.907 6.319 -6.482 1.00 0.00 C ATOM 1482 CG LEU A 33 -6.802 7.148 -5.810 1.00 0.00 C ATOM 1483 CD1 LEU A 33 -5.516 6.307 -5.708 1.00 0.00 C ATOM 1484 CD2 LEU A 33 -6.535 8.431 -6.623 1.00 0.00 C ATOM 0 H LEU A 33 -8.967 6.803 -4.309 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.173 8.025 -6.918 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.995 5.350 -5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.647 6.127 -7.523 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.124 7.431 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.733 6.896 -5.231 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.711 5.414 -5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.192 6.014 -6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.750 9.012 -6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.219 8.164 -7.631 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.447 9.026 -6.675 1.00 0.00 H new ATOM 1496 N TYR A 34 -10.674 5.103 -6.507 1.00 0.00 N ATOM 1497 CA TYR A 34 -11.718 4.241 -7.137 1.00 0.00 C ATOM 1498 C TYR A 34 -13.029 5.016 -7.257 1.00 0.00 C ATOM 1499 O TYR A 34 -13.675 5.013 -8.286 1.00 0.00 O ATOM 1500 CB TYR A 34 -11.943 2.993 -6.271 1.00 0.00 C ATOM 1501 CG TYR A 34 -13.146 2.223 -6.772 1.00 0.00 C ATOM 1502 CD1 TYR A 34 -14.436 2.644 -6.430 1.00 0.00 C ATOM 1503 CD2 TYR A 34 -12.970 1.092 -7.579 1.00 0.00 C ATOM 1504 CE1 TYR A 34 -15.550 1.935 -6.894 1.00 0.00 C ATOM 1505 CE2 TYR A 34 -14.085 0.382 -8.041 1.00 0.00 C ATOM 1506 CZ TYR A 34 -15.375 0.804 -7.698 1.00 0.00 C ATOM 1507 OH TYR A 34 -16.475 0.106 -8.154 1.00 0.00 O ATOM 0 H TYR A 34 -10.286 4.748 -5.633 1.00 0.00 H new ATOM 0 HA TYR A 34 -11.383 3.943 -8.131 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -11.058 2.358 -6.298 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -12.095 3.284 -5.232 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -14.572 3.516 -5.808 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -11.975 0.768 -7.845 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -16.545 2.261 -6.631 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -13.950 -0.491 -8.662 1.00 0.00 H new ATOM 0 HH TYR A 34 -16.178 -0.652 -8.700 1.00 0.00 H new ATOM 1517 N TYR A 35 -13.431 5.658 -6.204 1.00 0.00 N ATOM 1518 CA TYR A 35 -14.708 6.415 -6.226 1.00 0.00 C ATOM 1519 C TYR A 35 -14.651 7.499 -7.305 1.00 0.00 C ATOM 1520 O TYR A 35 -15.569 7.691 -8.056 1.00 0.00 O ATOM 1521 CB TYR A 35 -14.918 7.071 -4.855 1.00 0.00 C ATOM 1522 CG TYR A 35 -16.361 7.472 -4.695 1.00 0.00 C ATOM 1523 CD1 TYR A 35 -16.775 8.737 -5.109 1.00 0.00 C ATOM 1524 CD2 TYR A 35 -17.280 6.583 -4.120 1.00 0.00 C ATOM 1525 CE1 TYR A 35 -18.111 9.123 -4.952 1.00 0.00 C ATOM 1526 CE2 TYR A 35 -18.617 6.962 -3.964 1.00 0.00 C ATOM 1527 CZ TYR A 35 -19.035 8.235 -4.379 1.00 0.00 C ATOM 1528 OH TYR A 35 -20.354 8.616 -4.221 1.00 0.00 O ATOM 0 H TYR A 35 -12.925 5.692 -5.319 1.00 0.00 H new ATOM 0 HA TYR A 35 -15.532 5.737 -6.446 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -14.634 6.378 -4.063 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -14.275 7.946 -4.758 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.064 9.420 -5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -16.955 5.605 -3.797 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -18.431 10.104 -5.272 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -19.326 6.276 -3.525 1.00 0.00 H new ATOM 0 HH TYR A 35 -20.859 7.884 -3.810 1.00 0.00 H new ATOM 1538 N LYS A 36 -13.589 8.225 -7.384 1.00 0.00 N ATOM 1539 CA LYS A 36 -13.518 9.300 -8.411 1.00 0.00 C ATOM 1540 C LYS A 36 -13.659 8.707 -9.823 1.00 0.00 C ATOM 1541 O LYS A 36 -14.320 9.271 -10.673 1.00 0.00 O ATOM 1542 CB LYS A 36 -12.161 9.988 -8.267 1.00 0.00 C ATOM 1543 CG LYS A 36 -12.015 11.112 -9.289 1.00 0.00 C ATOM 1544 CD LYS A 36 -10.733 11.898 -8.984 1.00 0.00 C ATOM 1545 CE LYS A 36 -9.500 11.033 -9.268 1.00 0.00 C ATOM 1546 NZ LYS A 36 -8.301 11.909 -9.398 1.00 0.00 N ATOM 0 H LYS A 36 -12.766 8.129 -6.790 1.00 0.00 H new ATOM 0 HA LYS A 36 -14.330 10.013 -8.266 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -12.057 10.390 -7.259 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.362 9.259 -8.404 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.974 10.701 -10.298 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.881 11.773 -9.249 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.699 12.802 -9.592 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.732 12.214 -7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.353 10.314 -8.462 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.647 10.460 -10.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.463 11.324 -9.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.443 12.579 -10.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.159 12.436 -8.513 1.00 0.00 H new ATOM 1560 N LEU A 37 -13.037 7.592 -10.090 1.00 0.00 N ATOM 1561 CA LEU A 37 -13.130 6.988 -11.456 1.00 0.00 C ATOM 1562 C LEU A 37 -14.533 6.410 -11.738 1.00 0.00 C ATOM 1563 O LEU A 37 -15.036 6.542 -12.836 1.00 0.00 O ATOM 1564 CB LEU A 37 -12.063 5.881 -11.588 1.00 0.00 C ATOM 1565 CG LEU A 37 -10.749 6.460 -12.137 1.00 0.00 C ATOM 1566 CD1 LEU A 37 -10.295 7.657 -11.291 1.00 0.00 C ATOM 1567 CD2 LEU A 37 -9.670 5.374 -12.102 1.00 0.00 C ATOM 0 H LEU A 37 -12.468 7.070 -9.424 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.953 7.773 -12.191 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.886 5.421 -10.616 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -12.426 5.096 -12.251 1.00 0.00 H new ATOM 0 HG LEU A 37 -10.909 6.796 -13.161 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.363 8.055 -11.694 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -11.061 8.432 -11.316 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.137 7.336 -10.261 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.735 5.778 -12.490 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.523 5.040 -11.075 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.983 4.530 -12.716 1.00 0.00 H new ATOM 1579 N HIS A 38 -15.157 5.751 -10.783 1.00 0.00 N ATOM 1580 CA HIS A 38 -16.516 5.148 -11.041 1.00 0.00 C ATOM 1581 C HIS A 38 -17.593 5.816 -10.186 1.00 0.00 C ATOM 1582 O HIS A 38 -18.768 5.610 -10.406 1.00 0.00 O ATOM 1583 CB HIS A 38 -16.481 3.657 -10.709 1.00 0.00 C ATOM 1584 CG HIS A 38 -15.467 2.971 -11.577 1.00 0.00 C ATOM 1585 ND1 HIS A 38 -15.821 2.291 -12.733 1.00 0.00 N ATOM 1586 CD2 HIS A 38 -14.106 2.842 -11.468 1.00 0.00 C ATOM 1587 CE1 HIS A 38 -14.693 1.786 -13.266 1.00 0.00 C ATOM 1588 NE2 HIS A 38 -13.619 2.094 -12.535 1.00 0.00 N ATOM 0 H HIS A 38 -14.790 5.604 -9.843 1.00 0.00 H new ATOM 0 HA HIS A 38 -16.759 5.303 -12.092 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -16.231 3.514 -9.658 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -17.466 3.216 -10.865 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.504 3.258 -10.674 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.661 1.203 -14.174 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -12.649 1.836 -12.719 1.00 0.00 H new ATOM 1596 N GLN A 39 -17.228 6.626 -9.235 1.00 0.00 N ATOM 1597 CA GLN A 39 -18.240 7.322 -8.387 1.00 0.00 C ATOM 1598 C GLN A 39 -19.368 6.369 -7.962 1.00 0.00 C ATOM 1599 O GLN A 39 -20.540 6.639 -8.116 1.00 0.00 O ATOM 1600 CB GLN A 39 -18.729 8.563 -9.141 1.00 0.00 C ATOM 1601 CG GLN A 39 -19.713 9.373 -8.290 1.00 0.00 C ATOM 1602 CD GLN A 39 -19.859 10.773 -8.891 1.00 0.00 C ATOM 1603 OE1 GLN A 39 -19.089 11.163 -9.745 1.00 0.00 O ATOM 1604 NE2 GLN A 39 -20.823 11.549 -8.479 1.00 0.00 N ATOM 0 H GLN A 39 -16.258 6.840 -9.004 1.00 0.00 H new ATOM 0 HA GLN A 39 -17.792 7.653 -7.450 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -17.877 9.187 -9.411 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -19.211 8.261 -10.071 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -20.682 8.874 -8.258 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -19.355 9.440 -7.263 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -21.470 11.222 -7.762 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -20.930 12.483 -8.874 1.00 0.00 H new ATOM 1613 N VAL A 40 -18.996 5.260 -7.376 1.00 0.00 N ATOM 1614 CA VAL A 40 -19.985 4.279 -6.861 1.00 0.00 C ATOM 1615 C VAL A 40 -19.359 3.589 -5.650 1.00 0.00 C ATOM 1616 O VAL A 40 -18.153 3.548 -5.512 1.00 0.00 O ATOM 1617 CB VAL A 40 -20.327 3.230 -7.916 1.00 0.00 C ATOM 1618 CG1 VAL A 40 -21.198 3.852 -9.006 1.00 0.00 C ATOM 1619 CG2 VAL A 40 -19.046 2.661 -8.528 1.00 0.00 C ATOM 0 H VAL A 40 -18.023 4.991 -7.232 1.00 0.00 H new ATOM 0 HA VAL A 40 -20.907 4.797 -6.596 1.00 0.00 H new ATOM 0 HB VAL A 40 -20.879 2.419 -7.441 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -21.438 3.097 -9.755 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -22.120 4.230 -8.564 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -20.659 4.673 -9.478 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -19.302 1.914 -9.279 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -18.478 3.465 -8.995 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -18.444 2.198 -7.746 1.00 0.00 H new ATOM 1629 N ASN A 41 -20.149 3.054 -4.765 1.00 0.00 N ATOM 1630 CA ASN A 41 -19.560 2.378 -3.566 1.00 0.00 C ATOM 1631 C ASN A 41 -19.220 0.921 -3.916 1.00 0.00 C ATOM 1632 O ASN A 41 -20.061 0.170 -4.368 1.00 0.00 O ATOM 1633 CB ASN A 41 -20.563 2.412 -2.410 1.00 0.00 C ATOM 1634 CG ASN A 41 -21.906 1.849 -2.877 1.00 0.00 C ATOM 1635 OD1 ASN A 41 -22.119 0.654 -2.854 1.00 0.00 O ATOM 1636 ND2 ASN A 41 -22.831 2.668 -3.300 1.00 0.00 N ATOM 0 H ASN A 41 -21.168 3.052 -4.813 1.00 0.00 H new ATOM 0 HA ASN A 41 -18.651 2.899 -3.266 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -20.185 1.828 -1.571 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -20.690 3.435 -2.056 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -23.732 2.304 -3.611 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -22.653 3.672 -3.320 1.00 0.00 H new ATOM 1643 N ARG A 42 -17.984 0.519 -3.717 1.00 0.00 N ATOM 1644 CA ARG A 42 -17.575 -0.886 -4.047 1.00 0.00 C ATOM 1645 C ARG A 42 -17.628 -1.763 -2.769 1.00 0.00 C ATOM 1646 O ARG A 42 -17.109 -1.365 -1.744 1.00 0.00 O ATOM 1647 CB ARG A 42 -16.135 -0.870 -4.578 1.00 0.00 C ATOM 1648 CG ARG A 42 -15.788 -2.232 -5.186 1.00 0.00 C ATOM 1649 CD ARG A 42 -14.306 -2.262 -5.567 1.00 0.00 C ATOM 1650 NE ARG A 42 -14.036 -3.447 -6.431 1.00 0.00 N ATOM 1651 CZ ARG A 42 -12.920 -3.527 -7.105 1.00 0.00 C ATOM 1652 NH1 ARG A 42 -12.032 -2.575 -7.012 1.00 0.00 N ATOM 1653 NH2 ARG A 42 -12.691 -4.560 -7.868 1.00 0.00 N ATOM 0 H ARG A 42 -17.240 1.105 -3.339 1.00 0.00 H new ATOM 0 HA ARG A 42 -18.253 -1.295 -4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.024 -0.088 -5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.443 -0.636 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -16.006 -3.026 -4.472 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -16.404 -2.416 -6.066 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.037 -1.346 -6.094 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -13.690 -2.306 -4.669 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.724 -4.197 -6.496 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.210 -1.769 -6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.160 -2.637 -7.538 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.384 -5.306 -7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.819 -4.622 -8.394 1.00 0.00 H new ATOM 1667 N PRO A 43 -18.234 -2.946 -2.800 1.00 0.00 N ATOM 1668 CA PRO A 43 -18.292 -3.810 -1.579 1.00 0.00 C ATOM 1669 C PRO A 43 -16.941 -3.909 -0.847 1.00 0.00 C ATOM 1670 O PRO A 43 -15.887 -3.763 -1.433 1.00 0.00 O ATOM 1671 CB PRO A 43 -18.734 -5.168 -2.151 1.00 0.00 C ATOM 1672 CG PRO A 43 -19.306 -4.927 -3.561 1.00 0.00 C ATOM 1673 CD PRO A 43 -18.899 -3.512 -4.016 1.00 0.00 C ATOM 0 HA PRO A 43 -18.964 -3.415 -0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -17.890 -5.856 -2.195 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -19.486 -5.626 -1.508 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -18.925 -5.674 -4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -20.392 -5.025 -3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -18.222 -3.542 -4.870 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -19.764 -2.920 -4.316 1.00 0.00 H new ATOM 1681 N LEU A 44 -16.981 -4.132 0.441 1.00 0.00 N ATOM 1682 CA LEU A 44 -15.727 -4.217 1.250 1.00 0.00 C ATOM 1683 C LEU A 44 -14.940 -5.498 0.929 1.00 0.00 C ATOM 1684 O LEU A 44 -13.946 -5.794 1.562 1.00 0.00 O ATOM 1685 CB LEU A 44 -16.103 -4.196 2.749 1.00 0.00 C ATOM 1686 CG LEU A 44 -16.168 -2.748 3.253 1.00 0.00 C ATOM 1687 CD1 LEU A 44 -17.354 -2.033 2.606 1.00 0.00 C ATOM 1688 CD2 LEU A 44 -16.340 -2.738 4.774 1.00 0.00 C ATOM 0 H LEU A 44 -17.841 -4.261 0.974 1.00 0.00 H new ATOM 0 HA LEU A 44 -15.091 -3.366 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -17.066 -4.685 2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -15.367 -4.758 3.325 1.00 0.00 H new ATOM 0 HG LEU A 44 -15.243 -2.235 2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -17.399 -1.005 2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -17.233 -2.034 1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -18.277 -2.549 2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -16.386 -1.708 5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -17.263 -3.254 5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -15.494 -3.244 5.239 1.00 0.00 H new ATOM 1700 N THR A 45 -15.369 -6.259 -0.031 1.00 0.00 N ATOM 1701 CA THR A 45 -14.632 -7.513 -0.360 1.00 0.00 C ATOM 1702 C THR A 45 -13.180 -7.193 -0.731 1.00 0.00 C ATOM 1703 O THR A 45 -12.350 -8.076 -0.823 1.00 0.00 O ATOM 1704 CB THR A 45 -15.297 -8.193 -1.556 1.00 0.00 C ATOM 1705 OG1 THR A 45 -14.628 -9.417 -1.829 1.00 0.00 O ATOM 1706 CG2 THR A 45 -15.200 -7.274 -2.777 1.00 0.00 C ATOM 0 H THR A 45 -16.193 -6.073 -0.602 1.00 0.00 H new ATOM 0 HA THR A 45 -14.652 -8.168 0.511 1.00 0.00 H new ATOM 0 HB THR A 45 -16.345 -8.392 -1.332 1.00 0.00 H new ATOM 0 HG1 THR A 45 -13.724 -9.387 -1.451 1.00 0.00 H new ATOM 0 HG21 THR A 45 -15.673 -7.755 -3.633 1.00 0.00 H new ATOM 0 HG22 THR A 45 -15.706 -6.332 -2.565 1.00 0.00 H new ATOM 0 HG23 THR A 45 -14.152 -7.080 -3.004 1.00 0.00 H new ATOM 1714 N MET A 46 -12.864 -5.944 -0.970 1.00 0.00 N ATOM 1715 CA MET A 46 -11.461 -5.589 -1.364 1.00 0.00 C ATOM 1716 C MET A 46 -10.650 -5.182 -0.130 1.00 0.00 C ATOM 1717 O MET A 46 -9.443 -5.051 -0.189 1.00 0.00 O ATOM 1718 CB MET A 46 -11.498 -4.424 -2.361 1.00 0.00 C ATOM 1719 CG MET A 46 -10.114 -4.232 -2.998 1.00 0.00 C ATOM 1720 SD MET A 46 -10.214 -2.948 -4.274 1.00 0.00 S ATOM 1721 CE MET A 46 -8.917 -3.588 -5.366 1.00 0.00 C ATOM 0 H MET A 46 -13.511 -5.158 -0.910 1.00 0.00 H new ATOM 0 HA MET A 46 -10.988 -6.456 -1.824 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.239 -4.621 -3.135 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.803 -3.509 -1.853 1.00 0.00 H new ATOM 0 HG2 MET A 46 -9.387 -3.949 -2.237 1.00 0.00 H new ATOM 0 HG3 MET A 46 -9.769 -5.169 -3.435 1.00 0.00 H new ATOM 0 HE1 MET A 46 -8.814 -2.933 -6.231 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.972 -3.626 -4.825 1.00 0.00 H new ATOM 0 HE3 MET A 46 -9.185 -4.590 -5.700 1.00 0.00 H new ATOM 1731 N ARG A 47 -11.290 -4.979 0.989 1.00 0.00 N ATOM 1732 CA ARG A 47 -10.525 -4.579 2.208 1.00 0.00 C ATOM 1733 C ARG A 47 -9.878 -5.812 2.834 1.00 0.00 C ATOM 1734 O ARG A 47 -10.477 -6.865 2.929 1.00 0.00 O ATOM 1735 CB ARG A 47 -11.454 -3.923 3.228 1.00 0.00 C ATOM 1736 CG ARG A 47 -12.281 -2.833 2.550 1.00 0.00 C ATOM 1737 CD ARG A 47 -11.372 -1.849 1.812 1.00 0.00 C ATOM 1738 NE ARG A 47 -10.172 -1.550 2.641 1.00 0.00 N ATOM 1739 CZ ARG A 47 -9.144 -0.956 2.101 1.00 0.00 C ATOM 1740 NH1 ARG A 47 -9.191 -0.581 0.850 1.00 0.00 N ATOM 1741 NH2 ARG A 47 -8.073 -0.725 2.810 1.00 0.00 N ATOM 0 H ARG A 47 -12.298 -5.071 1.114 1.00 0.00 H new ATOM 0 HA ARG A 47 -9.755 -3.864 1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -12.113 -4.672 3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -10.870 -3.495 4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -12.983 -3.285 1.849 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.873 -2.301 3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -11.067 -2.270 0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -11.915 -0.929 1.598 1.00 0.00 H new ATOM 0 HE ARG A 47 -10.154 -1.809 3.627 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.031 -0.753 0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.388 -0.116 0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.038 -1.009 3.789 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.271 -0.260 2.385 1.00 0.00 H new ATOM 1755 N LYS A 48 -8.651 -5.675 3.262 1.00 0.00 N ATOM 1756 CA LYS A 48 -7.917 -6.816 3.895 1.00 0.00 C ATOM 1757 C LYS A 48 -7.429 -6.392 5.281 1.00 0.00 C ATOM 1758 O LYS A 48 -7.052 -5.258 5.496 1.00 0.00 O ATOM 1759 CB LYS A 48 -6.713 -7.183 3.029 1.00 0.00 C ATOM 1760 CG LYS A 48 -7.194 -7.825 1.728 1.00 0.00 C ATOM 1761 CD LYS A 48 -5.998 -8.015 0.784 1.00 0.00 C ATOM 1762 CE LYS A 48 -5.024 -9.071 1.347 1.00 0.00 C ATOM 1763 NZ LYS A 48 -3.966 -8.395 2.151 1.00 0.00 N ATOM 0 H LYS A 48 -8.116 -4.809 3.200 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.581 -7.676 3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.124 -6.292 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.062 -7.872 3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.665 -8.786 1.935 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.949 -7.196 1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.350 -8.325 -0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.478 -7.066 0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.565 -9.786 1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.571 -9.635 0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.038 -8.557 1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.158 -7.374 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.963 -8.782 3.116 1.00 0.00 H new ATOM 1777 N ASP A 49 -7.465 -7.286 6.230 1.00 0.00 N ATOM 1778 CA ASP A 49 -7.043 -6.952 7.624 1.00 0.00 C ATOM 1779 C ASP A 49 -5.658 -6.288 7.672 1.00 0.00 C ATOM 1780 O ASP A 49 -5.151 -5.999 8.737 1.00 0.00 O ATOM 1781 CB ASP A 49 -6.994 -8.237 8.449 1.00 0.00 C ATOM 1782 CG ASP A 49 -6.657 -7.894 9.900 1.00 0.00 C ATOM 1783 OD1 ASP A 49 -7.544 -7.431 10.599 1.00 0.00 O ATOM 1784 OD2 ASP A 49 -5.520 -8.101 10.290 1.00 0.00 O ATOM 0 H ASP A 49 -7.773 -8.249 6.099 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.769 -6.246 8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.953 -8.752 8.399 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.246 -8.916 8.041 1.00 0.00 H new ATOM 1789 N GLY A 50 -5.033 -6.037 6.552 1.00 0.00 N ATOM 1790 CA GLY A 50 -3.686 -5.389 6.590 1.00 0.00 C ATOM 1791 C GLY A 50 -3.454 -4.594 5.308 1.00 0.00 C ATOM 1792 O GLY A 50 -4.221 -4.671 4.369 1.00 0.00 O ATOM 0 H GLY A 50 -5.391 -6.249 5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -3.615 -4.729 7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.911 -6.147 6.703 1.00 0.00 H new ATOM 1796 N ILE A 51 -2.389 -3.837 5.254 1.00 0.00 N ATOM 1797 CA ILE A 51 -2.092 -3.050 4.033 1.00 0.00 C ATOM 1798 C ILE A 51 -1.277 -3.911 3.071 1.00 0.00 C ATOM 1799 O ILE A 51 -0.351 -4.599 3.454 1.00 0.00 O ATOM 1800 CB ILE A 51 -1.330 -1.782 4.436 1.00 0.00 C ATOM 1801 CG1 ILE A 51 -2.216 -0.994 5.426 1.00 0.00 C ATOM 1802 CG2 ILE A 51 -1.014 -0.931 3.195 1.00 0.00 C ATOM 1803 CD1 ILE A 51 -1.817 0.484 5.471 1.00 0.00 C ATOM 0 H ILE A 51 -1.712 -3.733 6.010 1.00 0.00 H new ATOM 0 HA ILE A 51 -3.011 -2.754 3.528 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.382 -2.041 4.906 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.262 -1.082 5.132 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -2.127 -1.428 6.422 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.473 -0.034 3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.401 -1.509 2.504 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.944 -0.645 2.703 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.458 1.013 6.176 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.778 0.571 5.789 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.930 0.922 4.479 1.00 0.00 H new ATOM 1815 N GLN A 52 -1.629 -3.867 1.821 1.00 0.00 N ATOM 1816 CA GLN A 52 -0.899 -4.669 0.805 1.00 0.00 C ATOM 1817 C GLN A 52 0.381 -3.931 0.417 1.00 0.00 C ATOM 1818 O GLN A 52 0.419 -2.722 0.391 1.00 0.00 O ATOM 1819 CB GLN A 52 -1.780 -4.829 -0.436 1.00 0.00 C ATOM 1820 CG GLN A 52 -2.985 -5.711 -0.112 1.00 0.00 C ATOM 1821 CD GLN A 52 -3.940 -5.712 -1.307 1.00 0.00 C ATOM 1822 OE1 GLN A 52 -4.531 -6.723 -1.626 1.00 0.00 O ATOM 1823 NE2 GLN A 52 -4.122 -4.606 -1.982 1.00 0.00 N ATOM 0 H GLN A 52 -2.398 -3.305 1.455 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.654 -5.650 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.117 -3.852 -0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -1.202 -5.272 -1.247 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -2.659 -6.727 0.109 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -3.495 -5.339 0.777 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.625 -3.757 -1.713 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -4.761 -4.593 -2.777 1.00 0.00 H new ATOM 1832 N THR A 53 1.434 -4.641 0.123 1.00 0.00 N ATOM 1833 CA THR A 53 2.711 -3.965 -0.270 1.00 0.00 C ATOM 1834 C THR A 53 3.305 -4.679 -1.473 1.00 0.00 C ATOM 1835 O THR A 53 2.993 -5.817 -1.763 1.00 0.00 O ATOM 1836 CB THR A 53 3.710 -3.991 0.888 1.00 0.00 C ATOM 1837 OG1 THR A 53 5.033 -3.985 0.370 1.00 0.00 O ATOM 1838 CG2 THR A 53 3.491 -5.245 1.718 1.00 0.00 C ATOM 0 H THR A 53 1.470 -5.660 0.137 1.00 0.00 H new ATOM 0 HA THR A 53 2.499 -2.926 -0.522 1.00 0.00 H new ATOM 0 HB THR A 53 3.564 -3.113 1.517 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.674 -4.000 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.203 -5.264 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 53 2.476 -5.246 2.114 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.637 -6.126 1.092 1.00 0.00 H new ATOM 1846 N ARG A 54 4.154 -4.000 -2.180 1.00 0.00 N ATOM 1847 CA ARG A 54 4.781 -4.599 -3.387 1.00 0.00 C ATOM 1848 C ARG A 54 6.164 -3.987 -3.596 1.00 0.00 C ATOM 1849 O ARG A 54 6.449 -2.898 -3.136 1.00 0.00 O ATOM 1850 CB ARG A 54 3.888 -4.316 -4.603 1.00 0.00 C ATOM 1851 CG ARG A 54 4.245 -5.266 -5.761 1.00 0.00 C ATOM 1852 CD ARG A 54 3.501 -6.603 -5.606 1.00 0.00 C ATOM 1853 NE ARG A 54 4.213 -7.658 -6.377 1.00 0.00 N ATOM 1854 CZ ARG A 54 3.984 -8.919 -6.127 1.00 0.00 C ATOM 1855 NH1 ARG A 54 3.151 -9.259 -5.181 1.00 0.00 N ATOM 1856 NH2 ARG A 54 4.596 -9.840 -6.819 1.00 0.00 N ATOM 0 H ARG A 54 4.445 -3.045 -1.973 1.00 0.00 H new ATOM 0 HA ARG A 54 4.888 -5.676 -3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.840 -4.442 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.013 -3.281 -4.921 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.982 -4.804 -6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.321 -5.441 -5.778 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.446 -6.881 -4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.476 -6.505 -5.964 1.00 0.00 H new ATOM 0 HE ARG A 54 4.881 -7.396 -7.102 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.677 -8.539 -4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.974 -10.245 -4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.252 -9.575 -7.554 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.419 -10.826 -6.625 1.00 0.00 H new ATOM 1870 N ASN A 55 7.026 -4.682 -4.280 1.00 0.00 N ATOM 1871 CA ASN A 55 8.392 -4.146 -4.513 1.00 0.00 C ATOM 1872 C ASN A 55 8.292 -2.748 -5.134 1.00 0.00 C ATOM 1873 O ASN A 55 7.453 -2.485 -5.972 1.00 0.00 O ATOM 1874 CB ASN A 55 9.144 -5.088 -5.457 1.00 0.00 C ATOM 1875 CG ASN A 55 8.382 -5.221 -6.775 1.00 0.00 C ATOM 1876 OD1 ASN A 55 7.313 -4.668 -6.933 1.00 0.00 O ATOM 1877 ND2 ASN A 55 8.893 -5.944 -7.736 1.00 0.00 N ATOM 0 H ASN A 55 6.843 -5.599 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 55 8.931 -4.076 -3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 55 10.147 -4.705 -5.644 1.00 0.00 H new ATOM 0 HB3 ASN A 55 9.258 -6.067 -4.992 1.00 0.00 H new ATOM 0 HD21 ASN A 55 8.394 -6.044 -8.620 1.00 0.00 H new ATOM 0 HD22 ASN A 55 9.791 -6.408 -7.602 1.00 0.00 H new ATOM 1884 N ARG A 56 9.136 -1.849 -4.712 1.00 0.00 N ATOM 1885 CA ARG A 56 9.098 -0.453 -5.249 1.00 0.00 C ATOM 1886 C ARG A 56 9.391 -0.444 -6.753 1.00 0.00 C ATOM 1887 O ARG A 56 10.340 -1.050 -7.212 1.00 0.00 O ATOM 1888 CB ARG A 56 10.169 0.374 -4.537 1.00 0.00 C ATOM 1889 CG ARG A 56 9.766 0.570 -3.074 1.00 0.00 C ATOM 1890 CD ARG A 56 10.830 1.396 -2.348 1.00 0.00 C ATOM 1891 NE ARG A 56 10.701 1.188 -0.881 1.00 0.00 N ATOM 1892 CZ ARG A 56 11.692 1.488 -0.086 1.00 0.00 C ATOM 1893 NH1 ARG A 56 12.810 1.948 -0.575 1.00 0.00 N ATOM 1894 NH2 ARG A 56 11.566 1.314 1.202 1.00 0.00 N ATOM 0 H ARG A 56 9.858 -2.020 -4.012 1.00 0.00 H new ATOM 0 HA ARG A 56 8.106 -0.035 -5.079 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.133 -0.130 -4.596 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.284 1.341 -5.027 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.801 1.074 -3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.649 -0.398 -2.587 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.825 1.102 -2.682 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.712 2.453 -2.588 1.00 0.00 H new ATOM 0 HE ARG A 56 9.836 0.810 -0.495 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.912 2.075 -1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.582 2.181 0.049 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.695 0.945 1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.338 1.547 1.826 1.00 0.00 H new ATOM 1908 N LYS A 57 8.580 0.233 -7.528 1.00 0.00 N ATOM 1909 CA LYS A 57 8.814 0.269 -9.001 1.00 0.00 C ATOM 1910 C LYS A 57 10.057 1.093 -9.339 1.00 0.00 C ATOM 1911 O LYS A 57 10.841 1.446 -8.480 1.00 0.00 O ATOM 1912 CB LYS A 57 7.613 0.858 -9.716 1.00 0.00 C ATOM 1913 CG LYS A 57 7.315 2.241 -9.180 1.00 0.00 C ATOM 1914 CD LYS A 57 6.126 2.783 -9.955 1.00 0.00 C ATOM 1915 CE LYS A 57 5.729 4.154 -9.419 1.00 0.00 C ATOM 1916 NZ LYS A 57 6.827 5.134 -9.659 1.00 0.00 N ATOM 0 H LYS A 57 7.769 0.760 -7.204 1.00 0.00 H new ATOM 0 HA LYS A 57 8.968 -0.757 -9.336 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.807 0.909 -10.787 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.746 0.212 -9.579 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.091 2.199 -8.114 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.180 2.893 -9.299 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.376 2.857 -11.014 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.285 2.095 -9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.815 4.493 -9.906 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.516 4.089 -8.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.464 6.100 -9.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.600 4.961 -8.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.184 5.025 -10.630 1.00 0.00 H new ATOM 1930 N VAL A 58 10.240 1.391 -10.598 1.00 0.00 N ATOM 1931 CA VAL A 58 11.428 2.177 -11.023 1.00 0.00 C ATOM 1932 C VAL A 58 11.478 3.495 -10.252 1.00 0.00 C ATOM 1933 O VAL A 58 10.462 4.090 -9.952 1.00 0.00 O ATOM 1934 CB VAL A 58 11.318 2.476 -12.520 1.00 0.00 C ATOM 1935 CG1 VAL A 58 11.307 1.163 -13.302 1.00 0.00 C ATOM 1936 CG2 VAL A 58 10.023 3.250 -12.799 1.00 0.00 C ATOM 0 H VAL A 58 9.611 1.120 -11.354 1.00 0.00 H new ATOM 0 HA VAL A 58 12.334 1.605 -10.820 1.00 0.00 H new ATOM 0 HB VAL A 58 12.171 3.078 -12.832 1.00 0.00 H new ATOM 0 HG11 VAL A 58 11.229 1.375 -14.368 1.00 0.00 H new ATOM 0 HG12 VAL A 58 12.230 0.616 -13.108 1.00 0.00 H new ATOM 0 HG13 VAL A 58 10.455 0.560 -12.989 1.00 0.00 H new ATOM 0 HG21 VAL A 58 9.948 3.461 -13.866 1.00 0.00 H new ATOM 0 HG22 VAL A 58 9.167 2.652 -12.486 1.00 0.00 H new ATOM 0 HG23 VAL A 58 10.033 4.188 -12.243 1.00 0.00 H new