USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0.22,f=0.21) USER MOD Set 1.2: A 26 TYR OH : rot 97:sc= 0.215 USER MOD Single : A 5 THR OG1 : rot -78:sc= 0.123 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.206 F(o=-3.2,f=-0.21) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 177:sc= 0.00166 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -33:sc= 0.414 USER MOD Single : A 44 THR OG1 : rot -160:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.0392 K(o=-0.039,f=-4.2!) USER MOD Single : A 47 TYR OH : rot 31:sc= 1.66 USER MOD Single : A 52 LYS NZ :NH3+ -169:sc=-0.00771 (180deg=-0.174) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.947 1.569 -1.334 1.00 0.00 N ATOM 65 CA THR A 5 8.111 0.386 -1.443 1.00 0.00 C ATOM 66 C THR A 5 8.618 -0.578 -2.507 1.00 0.00 C ATOM 67 O THR A 5 9.364 -0.197 -3.412 1.00 0.00 O ATOM 68 CB THR A 5 6.686 0.803 -1.799 1.00 0.00 C ATOM 69 OG1 THR A 5 6.664 1.564 -2.996 1.00 0.00 O ATOM 70 CG2 THR A 5 6.013 1.630 -0.738 1.00 0.00 C ATOM 0 HA THR A 5 8.139 -0.124 -0.480 1.00 0.00 H new ATOM 0 HB THR A 5 6.143 -0.136 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.953 2.481 -2.806 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.005 1.888 -1.063 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.961 1.060 0.189 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.585 2.543 -0.571 1.00 0.00 H new ATOM 78 N VAL A 6 8.137 -1.812 -2.421 1.00 0.00 N ATOM 79 CA VAL A 6 8.456 -2.839 -3.397 1.00 0.00 C ATOM 80 C VAL A 6 7.323 -2.858 -4.386 1.00 0.00 C ATOM 81 O VAL A 6 6.478 -1.974 -4.340 1.00 0.00 O ATOM 82 CB VAL A 6 8.559 -4.253 -2.771 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.763 -5.002 -3.313 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.591 -4.194 -1.253 1.00 0.00 C ATOM 0 H VAL A 6 7.517 -2.125 -1.674 1.00 0.00 H new ATOM 0 HA VAL A 6 9.423 -2.607 -3.843 1.00 0.00 H new ATOM 0 HB VAL A 6 7.662 -4.802 -3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.812 -5.991 -2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.671 -5.105 -4.394 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.672 -4.449 -3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.664 -5.205 -0.851 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.454 -3.612 -0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.678 -3.723 -0.888 1.00 0.00 H new ATOM 94 N GLY A 7 7.280 -3.877 -5.226 1.00 0.00 N ATOM 95 CA GLY A 7 6.191 -4.014 -6.179 1.00 0.00 C ATOM 96 C GLY A 7 5.756 -2.694 -6.781 1.00 0.00 C ATOM 97 O GLY A 7 6.575 -1.928 -7.302 1.00 0.00 O ATOM 0 H GLY A 7 7.981 -4.617 -5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.499 -4.687 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.339 -4.478 -5.683 1.00 0.00 H new ATOM 101 N GLY A 8 4.461 -2.436 -6.621 1.00 0.00 N ATOM 102 CA GLY A 8 3.820 -1.207 -7.053 1.00 0.00 C ATOM 103 C GLY A 8 4.319 -0.604 -8.351 1.00 0.00 C ATOM 104 O GLY A 8 4.672 -1.311 -9.299 1.00 0.00 O ATOM 0 H GLY A 8 3.818 -3.092 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.751 -1.397 -7.154 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.939 -0.465 -6.264 1.00 0.00 H new ATOM 108 N ASN A 9 4.328 0.727 -8.375 1.00 0.00 N ATOM 109 CA ASN A 9 4.769 1.500 -9.534 1.00 0.00 C ATOM 110 C ASN A 9 5.093 2.937 -9.124 1.00 0.00 C ATOM 111 O ASN A 9 4.871 3.884 -9.884 1.00 0.00 O ATOM 112 CB ASN A 9 3.711 1.482 -10.656 1.00 0.00 C ATOM 113 CG ASN A 9 2.345 2.039 -10.277 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.180 2.451 -9.037 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.436 2.087 -11.103 1.00 0.00 N flip ATOM 0 H ASN A 9 4.028 1.302 -7.588 1.00 0.00 H new ATOM 0 HA ASN A 9 5.674 1.034 -9.923 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.094 2.052 -11.502 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.584 0.454 -10.995 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.595 1.760 -12.056 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.523 2.454 -10.835 1.00 0.00 H new ATOM 147 N ALA A 13 8.784 6.033 -3.760 1.00 0.00 N ATOM 148 CA ALA A 13 7.855 6.558 -2.771 1.00 0.00 C ATOM 149 C ALA A 13 7.595 5.530 -1.676 1.00 0.00 C ATOM 150 O ALA A 13 7.575 4.332 -1.945 1.00 0.00 O ATOM 151 CB ALA A 13 6.549 6.941 -3.449 1.00 0.00 C ATOM 0 HA ALA A 13 8.296 7.442 -2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.855 7.334 -2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.741 7.703 -4.205 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.113 6.061 -3.923 1.00 0.00 H new ATOM 157 N PRO A 14 7.394 5.983 -0.429 1.00 0.00 N ATOM 158 CA PRO A 14 7.128 5.108 0.706 1.00 0.00 C ATOM 159 C PRO A 14 5.630 4.889 0.918 1.00 0.00 C ATOM 160 O PRO A 14 4.805 5.492 0.232 1.00 0.00 O ATOM 161 CB PRO A 14 7.717 5.904 1.864 1.00 0.00 C ATOM 162 CG PRO A 14 7.503 7.339 1.490 1.00 0.00 C ATOM 163 CD PRO A 14 7.406 7.397 -0.018 1.00 0.00 C ATOM 0 HA PRO A 14 7.547 4.109 0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.220 5.662 2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.776 5.684 1.997 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.593 7.725 1.949 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.327 7.957 1.847 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.502 7.914 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.251 7.932 -0.452 1.00 0.00 H new ATOM 171 N CYS A 15 5.276 4.036 1.870 1.00 0.00 N ATOM 172 CA CYS A 15 3.868 3.772 2.150 1.00 0.00 C ATOM 173 C CYS A 15 3.280 4.910 2.983 1.00 0.00 C ATOM 174 O CYS A 15 3.794 5.227 4.055 1.00 0.00 O ATOM 175 CB CYS A 15 3.693 2.463 2.927 1.00 0.00 C ATOM 176 SG CYS A 15 4.781 1.098 2.400 1.00 0.00 S ATOM 0 H CYS A 15 5.933 3.520 2.455 1.00 0.00 H new ATOM 0 HA CYS A 15 3.351 3.693 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.870 2.660 3.984 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.657 2.138 2.832 1.00 0.00 H new ATOM 181 N VAL A 16 2.204 5.519 2.503 1.00 0.00 N ATOM 182 CA VAL A 16 1.565 6.607 3.232 1.00 0.00 C ATOM 183 C VAL A 16 0.420 6.068 4.079 1.00 0.00 C ATOM 184 O VAL A 16 -0.631 5.699 3.557 1.00 0.00 O ATOM 185 CB VAL A 16 1.038 7.709 2.284 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.356 8.821 3.064 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.167 8.285 1.451 1.00 0.00 C ATOM 0 H VAL A 16 1.757 5.280 1.618 1.00 0.00 H new ATOM 0 HA VAL A 16 2.321 7.055 3.876 1.00 0.00 H new ATOM 0 HB VAL A 16 0.306 7.250 1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.005 9.582 2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.485 8.411 3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.068 9.269 3.757 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.774 9.058 0.791 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.921 8.718 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.619 7.493 0.853 1.00 0.00 H new ATOM 197 N PHE A 17 0.629 6.011 5.385 1.00 0.00 N ATOM 198 CA PHE A 17 -0.382 5.512 6.296 1.00 0.00 C ATOM 199 C PHE A 17 -1.042 6.663 7.043 1.00 0.00 C ATOM 200 O PHE A 17 -0.370 7.609 7.450 1.00 0.00 O ATOM 201 CB PHE A 17 0.242 4.547 7.304 1.00 0.00 C ATOM 202 CG PHE A 17 0.728 3.252 6.710 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.421 2.903 5.410 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.506 2.391 7.460 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.876 1.715 4.870 1.00 0.00 C ATOM 206 CE2 PHE A 17 1.970 1.202 6.929 1.00 0.00 C ATOM 207 CZ PHE A 17 1.657 0.860 5.625 1.00 0.00 C ATOM 0 H PHE A 17 1.495 6.306 5.837 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.136 4.986 5.711 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.079 5.044 7.794 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.493 4.324 8.077 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.182 3.566 4.808 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.756 2.651 8.478 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.620 1.453 3.854 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.576 0.541 7.531 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.019 -0.065 5.202 1.00 0.00 H new ATOM 217 N PRO A 18 -2.364 6.600 7.238 1.00 0.00 N ATOM 218 CA PRO A 18 -3.199 5.501 6.773 1.00 0.00 C ATOM 219 C PRO A 18 -3.683 5.719 5.349 1.00 0.00 C ATOM 220 O PRO A 18 -4.204 6.789 5.020 1.00 0.00 O ATOM 221 CB PRO A 18 -4.389 5.520 7.745 1.00 0.00 C ATOM 222 CG PRO A 18 -4.236 6.763 8.578 1.00 0.00 C ATOM 223 CD PRO A 18 -3.164 7.601 7.931 1.00 0.00 C ATOM 0 HA PRO A 18 -2.659 4.554 6.758 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.334 5.530 7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.392 4.629 8.373 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.176 7.312 8.627 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.961 6.509 9.602 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.582 8.335 7.243 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.578 8.151 8.667 1.00 0.00 H new ATOM 231 N PHE A 19 -3.546 4.702 4.513 1.00 0.00 N ATOM 232 CA PHE A 19 -4.011 4.807 3.140 1.00 0.00 C ATOM 233 C PHE A 19 -5.359 4.134 3.021 1.00 0.00 C ATOM 234 O PHE A 19 -5.547 3.021 3.487 1.00 0.00 O ATOM 235 CB PHE A 19 -3.025 4.212 2.132 1.00 0.00 C ATOM 236 CG PHE A 19 -2.791 2.727 2.245 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.055 2.199 3.286 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.283 1.865 1.278 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.813 0.840 3.361 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.048 0.510 1.349 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.307 -0.004 2.391 1.00 0.00 C ATOM 0 H PHE A 19 -3.123 3.806 4.756 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.095 5.866 2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.386 4.429 1.127 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.068 4.722 2.244 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.664 2.854 4.050 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.860 2.262 0.456 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.236 0.440 4.181 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.444 -0.148 0.590 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.114 -1.065 2.447 1.00 0.00 H new ATOM 251 N THR A 20 -6.308 4.816 2.425 1.00 0.00 N ATOM 252 CA THR A 20 -7.643 4.264 2.297 1.00 0.00 C ATOM 253 C THR A 20 -7.849 3.599 0.944 1.00 0.00 C ATOM 254 O THR A 20 -7.681 4.216 -0.110 1.00 0.00 O ATOM 255 CB THR A 20 -8.679 5.368 2.524 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.428 6.032 3.749 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.110 4.872 2.560 1.00 0.00 C ATOM 0 H THR A 20 -6.187 5.746 2.023 1.00 0.00 H new ATOM 0 HA THR A 20 -7.769 3.491 3.056 1.00 0.00 H new ATOM 0 HB THR A 20 -8.575 6.037 1.670 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.096 6.737 3.882 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.783 5.714 2.725 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.353 4.393 1.611 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.225 4.152 3.370 1.00 0.00 H new ATOM 265 N PHE A 21 -8.221 2.329 1.006 1.00 0.00 N ATOM 266 CA PHE A 21 -8.479 1.527 -0.178 1.00 0.00 C ATOM 267 C PHE A 21 -9.830 0.874 -0.053 1.00 0.00 C ATOM 268 O PHE A 21 -10.169 0.365 1.017 1.00 0.00 O ATOM 269 CB PHE A 21 -7.451 0.421 -0.289 1.00 0.00 C ATOM 270 CG PHE A 21 -7.424 -0.324 -1.596 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.407 0.332 -2.811 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.355 -1.702 -1.599 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.303 -0.373 -3.996 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.267 -2.415 -2.779 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.234 -1.751 -3.982 1.00 0.00 C ATOM 0 H PHE A 21 -8.353 1.825 1.883 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.436 2.176 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.464 0.851 -0.118 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.630 -0.296 0.512 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.476 1.410 -2.836 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.370 -2.234 -0.659 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.276 0.157 -4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.224 -3.494 -2.756 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.155 -2.302 -4.907 1.00 0.00 H new ATOM 285 N LEU A 22 -10.553 0.812 -1.159 1.00 0.00 N ATOM 286 CA LEU A 22 -11.827 0.154 -1.219 1.00 0.00 C ATOM 287 C LEU A 22 -12.754 0.576 -0.074 1.00 0.00 C ATOM 288 O LEU A 22 -13.588 -0.206 0.389 1.00 0.00 O ATOM 289 CB LEU A 22 -11.512 -1.322 -1.211 1.00 0.00 C ATOM 290 CG LEU A 22 -11.085 -1.913 -2.558 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.207 -0.996 -3.333 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.438 -3.272 -2.367 1.00 0.00 C ATOM 0 H LEU A 22 -10.260 1.225 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.382 0.430 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.717 -1.502 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.392 -1.861 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.990 -2.044 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.935 -1.465 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.737 -0.064 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.304 -0.785 -2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.142 -3.674 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.558 -3.170 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.149 -3.950 -1.895 1.00 0.00 H new ATOM 304 N GLY A 23 -12.605 1.831 0.359 1.00 0.00 N ATOM 305 CA GLY A 23 -13.431 2.374 1.424 1.00 0.00 C ATOM 306 C GLY A 23 -12.904 2.100 2.828 1.00 0.00 C ATOM 307 O GLY A 23 -13.535 2.505 3.806 1.00 0.00 O ATOM 0 H GLY A 23 -11.918 2.485 -0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.520 3.452 1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.435 1.958 1.338 1.00 0.00 H new ATOM 311 N ASN A 24 -11.778 1.400 2.949 1.00 0.00 N ATOM 312 CA ASN A 24 -11.229 1.076 4.259 1.00 0.00 C ATOM 313 C ASN A 24 -9.881 1.743 4.513 1.00 0.00 C ATOM 314 O ASN A 24 -9.015 1.768 3.641 1.00 0.00 O ATOM 315 CB ASN A 24 -11.075 -0.434 4.368 1.00 0.00 C ATOM 316 CG ASN A 24 -12.378 -1.150 4.110 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.335 -1.015 4.874 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.433 -1.898 3.019 1.00 0.00 N ATOM 0 H ASN A 24 -11.233 1.050 2.161 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.921 1.454 5.011 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.325 -0.775 3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.709 -0.691 5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.293 -2.392 2.782 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.615 -1.980 2.415 1.00 0.00 H new ATOM 325 N LYS A 25 -9.712 2.269 5.724 1.00 0.00 N ATOM 326 CA LYS A 25 -8.492 2.923 6.137 1.00 0.00 C ATOM 327 C LYS A 25 -7.425 1.891 6.468 1.00 0.00 C ATOM 328 O LYS A 25 -7.664 1.012 7.295 1.00 0.00 O ATOM 329 CB LYS A 25 -8.790 3.732 7.390 1.00 0.00 C ATOM 330 CG LYS A 25 -9.859 4.796 7.216 1.00 0.00 C ATOM 331 CD LYS A 25 -10.336 5.330 8.564 1.00 0.00 C ATOM 332 CE LYS A 25 -9.185 5.836 9.428 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.531 7.046 8.856 1.00 0.00 N ATOM 0 H LYS A 25 -10.431 2.248 6.447 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.131 3.562 5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.100 3.050 8.182 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.870 4.211 7.725 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.464 5.616 6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.704 4.379 6.668 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.047 6.140 8.400 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.868 4.542 9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.558 6.066 10.426 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.444 5.045 9.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.756 7.350 9.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.150 6.822 7.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.230 7.812 8.774 1.00 0.00 H new ATOM 347 N TYR A 26 -6.258 1.975 5.848 1.00 0.00 N ATOM 348 CA TYR A 26 -5.215 1.015 6.132 1.00 0.00 C ATOM 349 C TYR A 26 -4.049 1.676 6.834 1.00 0.00 C ATOM 350 O TYR A 26 -3.320 2.488 6.264 1.00 0.00 O ATOM 351 CB TYR A 26 -4.748 0.325 4.866 1.00 0.00 C ATOM 352 CG TYR A 26 -5.852 -0.356 4.101 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.982 -0.853 4.737 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.754 -0.522 2.739 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.974 -1.488 4.025 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.737 -1.152 2.028 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.847 -1.634 2.669 1.00 0.00 C ATOM 358 OH TYR A 26 -8.838 -2.254 1.948 1.00 0.00 O ATOM 0 H TYR A 26 -6.016 2.686 5.158 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.633 0.259 6.797 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.270 1.060 4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.989 -0.413 5.125 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.084 -0.740 5.806 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.883 -0.147 2.221 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.848 -1.869 4.533 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.638 -1.270 0.959 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.427 -1.578 1.552 1.00 0.00 H new ATOM 368 N GLU A 27 -3.896 1.316 8.083 1.00 0.00 N ATOM 369 CA GLU A 27 -2.845 1.844 8.931 1.00 0.00 C ATOM 370 C GLU A 27 -1.615 0.947 8.886 1.00 0.00 C ATOM 371 O GLU A 27 -0.559 1.278 9.425 1.00 0.00 O ATOM 372 CB GLU A 27 -3.390 1.959 10.342 1.00 0.00 C ATOM 373 CG GLU A 27 -4.519 2.970 10.466 1.00 0.00 C ATOM 374 CD GLU A 27 -5.385 2.724 11.674 1.00 0.00 C ATOM 375 OE1 GLU A 27 -6.032 1.660 11.731 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.411 3.588 12.568 1.00 0.00 O ATOM 0 H GLU A 27 -4.502 0.641 8.550 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.535 2.827 8.577 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.748 0.982 10.667 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.581 2.243 11.015 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.098 3.974 10.523 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.135 2.933 9.568 1.00 0.00 H new ATOM 383 N SER A 28 -1.771 -0.177 8.224 1.00 0.00 N ATOM 384 CA SER A 28 -0.718 -1.141 8.052 1.00 0.00 C ATOM 385 C SER A 28 -0.778 -1.642 6.620 1.00 0.00 C ATOM 386 O SER A 28 -1.574 -1.131 5.828 1.00 0.00 O ATOM 387 CB SER A 28 -0.927 -2.291 9.026 1.00 0.00 C ATOM 388 OG SER A 28 -2.282 -2.723 9.029 1.00 0.00 O ATOM 0 H SER A 28 -2.650 -0.448 7.784 1.00 0.00 H new ATOM 0 HA SER A 28 0.257 -0.695 8.249 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.278 -3.123 8.754 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.640 -1.977 10.030 1.00 0.00 H new ATOM 0 HG SER A 28 -2.388 -3.464 9.662 1.00 0.00 H new ATOM 394 N CYS A 29 0.010 -2.650 6.278 1.00 0.00 N ATOM 395 CA CYS A 29 -0.057 -3.190 4.937 1.00 0.00 C ATOM 396 C CYS A 29 -1.378 -3.911 4.765 1.00 0.00 C ATOM 397 O CYS A 29 -2.056 -4.239 5.740 1.00 0.00 O ATOM 398 CB CYS A 29 1.086 -4.154 4.643 1.00 0.00 C ATOM 399 SG CYS A 29 2.739 -3.388 4.630 1.00 0.00 S ATOM 0 H CYS A 29 0.686 -3.099 6.896 1.00 0.00 H new ATOM 0 HA CYS A 29 0.029 -2.359 4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.074 -4.949 5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.909 -4.622 3.675 1.00 0.00 H new ATOM 404 N THR A 30 -1.727 -4.157 3.531 1.00 0.00 N ATOM 405 CA THR A 30 -2.964 -4.837 3.206 1.00 0.00 C ATOM 406 C THR A 30 -2.733 -5.792 2.054 1.00 0.00 C ATOM 407 O THR A 30 -1.705 -5.738 1.387 1.00 0.00 O ATOM 408 CB THR A 30 -4.054 -3.822 2.816 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.298 -4.471 2.616 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.729 -3.072 1.543 1.00 0.00 C ATOM 0 H THR A 30 -1.167 -3.895 2.720 1.00 0.00 H new ATOM 0 HA THR A 30 -3.296 -5.391 4.084 1.00 0.00 H new ATOM 0 HB THR A 30 -4.105 -3.116 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.987 -3.803 2.417 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.533 -2.371 1.318 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.795 -2.524 1.672 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.624 -3.780 0.721 1.00 0.00 H new ATOM 418 N SER A 31 -3.705 -6.631 1.802 1.00 0.00 N ATOM 419 CA SER A 31 -3.638 -7.568 0.705 1.00 0.00 C ATOM 420 C SER A 31 -4.841 -7.334 -0.194 1.00 0.00 C ATOM 421 O SER A 31 -5.187 -8.162 -1.037 1.00 0.00 O ATOM 422 CB SER A 31 -3.592 -8.997 1.249 1.00 0.00 C ATOM 423 OG SER A 31 -4.594 -9.188 2.243 1.00 0.00 O ATOM 0 H SER A 31 -4.564 -6.686 2.349 1.00 0.00 H new ATOM 0 HA SER A 31 -2.732 -7.421 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.740 -9.707 0.435 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.608 -9.199 1.673 1.00 0.00 H new ATOM 0 HG SER A 31 -4.551 -10.108 2.578 1.00 0.00 H new ATOM 429 N ALA A 32 -5.463 -6.172 0.014 1.00 0.00 N ATOM 430 CA ALA A 32 -6.637 -5.741 -0.736 1.00 0.00 C ATOM 431 C ALA A 32 -6.348 -5.629 -2.217 1.00 0.00 C ATOM 432 O ALA A 32 -5.295 -5.147 -2.616 1.00 0.00 O ATOM 433 CB ALA A 32 -7.116 -4.392 -0.213 1.00 0.00 C ATOM 0 H ALA A 32 -5.160 -5.498 0.717 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.412 -6.495 -0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.993 -4.074 -0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.375 -4.482 0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.323 -3.654 -0.330 1.00 0.00 H new ATOM 439 N GLY A 33 -7.289 -6.077 -3.031 1.00 0.00 N ATOM 440 CA GLY A 33 -7.116 -6.022 -4.469 1.00 0.00 C ATOM 441 C GLY A 33 -6.168 -7.095 -4.970 1.00 0.00 C ATOM 442 O GLY A 33 -6.029 -7.289 -6.178 1.00 0.00 O ATOM 0 H GLY A 33 -8.174 -6.480 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.085 -6.139 -4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.734 -5.041 -4.751 1.00 0.00 H new ATOM 446 N ARG A 34 -5.517 -7.795 -4.048 1.00 0.00 N ATOM 447 CA ARG A 34 -4.592 -8.846 -4.408 1.00 0.00 C ATOM 448 C ARG A 34 -5.152 -10.205 -4.020 1.00 0.00 C ATOM 449 O ARG A 34 -5.579 -10.985 -4.874 1.00 0.00 O ATOM 450 CB ARG A 34 -3.246 -8.640 -3.714 1.00 0.00 C ATOM 451 CG ARG A 34 -2.594 -7.295 -3.975 1.00 0.00 C ATOM 452 CD ARG A 34 -1.082 -7.421 -3.935 1.00 0.00 C ATOM 453 NE ARG A 34 -0.593 -8.386 -4.914 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.482 -8.132 -6.217 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.794 -6.932 -6.694 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.058 -9.081 -7.035 1.00 0.00 N ATOM 0 H ARG A 34 -5.618 -7.648 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.448 -8.810 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.386 -8.758 -2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.564 -9.427 -4.035 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.908 -6.915 -4.947 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.925 -6.573 -3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.631 -6.448 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.769 -7.726 -2.936 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.320 -9.310 -4.581 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.120 -6.201 -6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.708 -6.742 -7.692 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.182 -10.002 -6.667 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.029 -8.892 -8.034 1.00 0.00 H new ATOM 500 N LYS A 38 1.252 -11.615 -1.704 1.00 0.00 N ATOM 501 CA LYS A 38 2.063 -10.445 -1.414 1.00 0.00 C ATOM 502 C LYS A 38 1.220 -9.278 -0.924 1.00 0.00 C ATOM 503 O LYS A 38 0.401 -8.738 -1.665 1.00 0.00 O ATOM 504 CB LYS A 38 2.819 -10.008 -2.670 1.00 0.00 C ATOM 505 CG LYS A 38 3.303 -11.167 -3.528 1.00 0.00 C ATOM 506 CD LYS A 38 2.269 -11.567 -4.569 1.00 0.00 C ATOM 507 CE LYS A 38 2.724 -12.756 -5.400 1.00 0.00 C ATOM 508 NZ LYS A 38 1.690 -13.167 -6.390 1.00 0.00 N ATOM 0 HA LYS A 38 2.761 -10.725 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.170 -9.370 -3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.677 -9.403 -2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.232 -10.888 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.528 -12.022 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.330 -11.811 -4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.071 -10.720 -5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.647 -12.503 -5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.950 -13.595 -4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.037 -13.980 -6.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.817 -13.433 -5.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.492 -12.375 -7.035 1.00 0.00 H new ATOM 522 N MET A 39 1.443 -8.858 0.314 1.00 0.00 N ATOM 523 CA MET A 39 0.719 -7.727 0.848 1.00 0.00 C ATOM 524 C MET A 39 1.424 -6.451 0.405 1.00 0.00 C ATOM 525 O MET A 39 2.633 -6.454 0.171 1.00 0.00 O ATOM 526 CB MET A 39 0.633 -7.805 2.368 1.00 0.00 C ATOM 527 CG MET A 39 -0.101 -9.037 2.878 1.00 0.00 C ATOM 528 SD MET A 39 -0.331 -9.023 4.669 1.00 0.00 S ATOM 529 CE MET A 39 -1.348 -10.483 4.894 1.00 0.00 C ATOM 0 H MET A 39 2.113 -9.282 0.956 1.00 0.00 H new ATOM 0 HA MET A 39 -0.303 -7.731 0.469 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.642 -7.797 2.781 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.129 -6.913 2.741 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.074 -9.102 2.392 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.457 -9.930 2.595 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.575 -10.609 5.953 1.00 0.00 H new ATOM 0 HE2 MET A 39 -2.277 -10.369 4.335 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.811 -11.360 4.531 1.00 0.00 H new ATOM 539 N TRP A 40 0.674 -5.375 0.258 1.00 0.00 N ATOM 540 CA TRP A 40 1.240 -4.116 -0.201 1.00 0.00 C ATOM 541 C TRP A 40 0.846 -2.937 0.691 1.00 0.00 C ATOM 542 O TRP A 40 0.256 -3.107 1.759 1.00 0.00 O ATOM 543 CB TRP A 40 0.784 -3.842 -1.642 1.00 0.00 C ATOM 544 CG TRP A 40 -0.709 -3.787 -1.793 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.597 -4.825 -1.704 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.497 -2.613 -2.019 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.877 -4.362 -1.870 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.843 -3.013 -2.061 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.194 -1.262 -2.195 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.882 -2.117 -2.264 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.231 -0.370 -2.393 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.559 -0.801 -2.425 1.00 0.00 C ATOM 0 H TRP A 40 -0.328 -5.345 0.449 1.00 0.00 H new ATOM 0 HA TRP A 40 2.325 -4.212 -0.155 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.211 -2.897 -1.977 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.180 -4.620 -2.295 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.329 -5.856 -1.529 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.720 -4.936 -1.853 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.170 -0.920 -2.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.909 -2.449 -2.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.010 0.679 -2.525 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.346 -0.078 -2.580 1.00 0.00 H new ATOM 563 N CYS A 41 1.184 -1.746 0.218 1.00 0.00 N ATOM 564 CA CYS A 41 0.898 -0.493 0.902 1.00 0.00 C ATOM 565 C CYS A 41 0.816 0.622 -0.138 1.00 0.00 C ATOM 566 O CYS A 41 1.600 0.640 -1.082 1.00 0.00 O ATOM 567 CB CYS A 41 2.011 -0.167 1.906 1.00 0.00 C ATOM 568 SG CYS A 41 3.663 -0.038 1.137 1.00 0.00 S ATOM 0 H CYS A 41 1.674 -1.621 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.045 -0.582 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.776 0.773 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.035 -0.939 2.675 1.00 0.00 H new ATOM 573 N ALA A 42 -0.111 1.552 0.013 1.00 0.00 N ATOM 574 CA ALA A 42 -0.215 2.639 -0.953 1.00 0.00 C ATOM 575 C ALA A 42 0.826 3.696 -0.661 1.00 0.00 C ATOM 576 O ALA A 42 1.311 3.816 0.463 1.00 0.00 O ATOM 577 CB ALA A 42 -1.597 3.263 -0.959 1.00 0.00 C ATOM 0 H ALA A 42 -0.789 1.581 0.775 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.039 2.215 -1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.629 4.068 -1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.337 2.506 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.819 3.664 0.030 1.00 0.00 H new ATOM 583 N THR A 43 1.168 4.457 -1.678 1.00 0.00 N ATOM 584 CA THR A 43 2.155 5.505 -1.537 1.00 0.00 C ATOM 585 C THR A 43 1.483 6.871 -1.588 1.00 0.00 C ATOM 586 O THR A 43 2.123 7.902 -1.791 1.00 0.00 O ATOM 587 CB THR A 43 3.223 5.335 -2.614 1.00 0.00 C ATOM 588 OG1 THR A 43 2.681 5.482 -3.917 1.00 0.00 O ATOM 589 CG2 THR A 43 3.869 3.967 -2.549 1.00 0.00 C ATOM 0 H THR A 43 0.775 4.369 -2.615 1.00 0.00 H new ATOM 0 HA THR A 43 2.646 5.434 -0.567 1.00 0.00 H new ATOM 0 HB THR A 43 3.963 6.112 -2.422 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.760 5.146 -3.928 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.624 3.884 -3.331 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.339 3.833 -1.575 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.110 3.199 -2.694 1.00 0.00 H new ATOM 597 N THR A 44 0.173 6.851 -1.371 1.00 0.00 N ATOM 598 CA THR A 44 -0.646 8.051 -1.346 1.00 0.00 C ATOM 599 C THR A 44 -1.646 7.930 -0.203 1.00 0.00 C ATOM 600 O THR A 44 -2.091 6.822 0.109 1.00 0.00 O ATOM 601 CB THR A 44 -1.385 8.234 -2.682 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.031 7.029 -3.068 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.487 8.655 -3.829 1.00 0.00 C ATOM 0 H THR A 44 -0.353 5.992 -1.206 1.00 0.00 H new ATOM 0 HA THR A 44 -0.010 8.923 -1.195 1.00 0.00 H new ATOM 0 HB THR A 44 -2.102 9.034 -2.497 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.218 7.052 -4.030 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.082 8.763 -4.736 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.014 9.607 -3.590 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.281 7.898 -3.987 1.00 0.00 H new ATOM 611 N ALA A 45 -1.989 9.055 0.427 1.00 0.00 N ATOM 612 CA ALA A 45 -2.940 9.052 1.543 1.00 0.00 C ATOM 613 C ALA A 45 -4.230 8.352 1.147 1.00 0.00 C ATOM 614 O ALA A 45 -4.732 7.489 1.866 1.00 0.00 O ATOM 615 CB ALA A 45 -3.219 10.472 2.013 1.00 0.00 C ATOM 0 H ALA A 45 -1.625 9.977 0.186 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.495 8.500 2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.927 10.449 2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.289 10.935 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.641 11.051 1.191 1.00 0.00 H new ATOM 621 N ASN A 46 -4.744 8.691 -0.018 1.00 0.00 N ATOM 622 CA ASN A 46 -5.940 8.054 -0.522 1.00 0.00 C ATOM 623 C ASN A 46 -5.579 7.310 -1.794 1.00 0.00 C ATOM 624 O ASN A 46 -5.311 7.919 -2.830 1.00 0.00 O ATOM 625 CB ASN A 46 -7.052 9.067 -0.789 1.00 0.00 C ATOM 626 CG ASN A 46 -8.376 8.397 -1.077 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.547 7.744 -2.101 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.314 8.535 -0.154 1.00 0.00 N ATOM 0 H ASN A 46 -4.351 9.404 -0.632 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.321 7.361 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.159 9.723 0.075 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.773 9.696 -1.634 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.223 8.089 -0.280 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.128 9.088 0.683 1.00 0.00 H new ATOM 635 N TYR A 47 -5.530 5.995 -1.700 1.00 0.00 N ATOM 636 CA TYR A 47 -5.162 5.165 -2.836 1.00 0.00 C ATOM 637 C TYR A 47 -6.250 5.143 -3.897 1.00 0.00 C ATOM 638 O TYR A 47 -5.959 5.269 -5.069 1.00 0.00 O ATOM 639 CB TYR A 47 -4.874 3.737 -2.384 1.00 0.00 C ATOM 640 CG TYR A 47 -4.369 2.848 -3.496 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.066 2.929 -3.947 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.205 1.931 -4.100 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.618 2.119 -4.966 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.763 1.115 -5.117 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.471 1.214 -5.545 1.00 0.00 C ATOM 646 OH TYR A 47 -3.028 0.405 -6.558 1.00 0.00 O ATOM 0 H TYR A 47 -5.740 5.476 -0.848 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.264 5.602 -3.273 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.136 3.759 -1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.784 3.305 -1.968 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.389 3.638 -3.494 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.229 1.852 -3.767 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.597 2.196 -5.309 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.434 0.402 -5.573 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.075 0.213 -6.431 1.00 0.00 H new ATOM 656 N ASP A 48 -7.497 4.956 -3.479 1.00 0.00 N ATOM 657 CA ASP A 48 -8.640 4.884 -4.403 1.00 0.00 C ATOM 658 C ASP A 48 -8.613 5.962 -5.491 1.00 0.00 C ATOM 659 O ASP A 48 -9.057 5.726 -6.617 1.00 0.00 O ATOM 660 CB ASP A 48 -9.952 4.968 -3.625 1.00 0.00 C ATOM 661 CG ASP A 48 -10.310 3.662 -2.947 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.590 2.663 -3.156 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.322 3.629 -2.218 1.00 0.00 O ATOM 0 H ASP A 48 -7.751 4.850 -2.497 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.563 3.923 -4.911 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.875 5.754 -2.874 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.756 5.253 -4.304 1.00 0.00 H new ATOM 668 N ASP A 49 -8.120 7.142 -5.154 1.00 0.00 N ATOM 669 CA ASP A 49 -8.065 8.238 -6.110 1.00 0.00 C ATOM 670 C ASP A 49 -6.797 8.231 -6.973 1.00 0.00 C ATOM 671 O ASP A 49 -6.881 8.152 -8.200 1.00 0.00 O ATOM 672 CB ASP A 49 -8.166 9.580 -5.387 1.00 0.00 C ATOM 673 CG ASP A 49 -9.546 9.836 -4.839 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.514 9.758 -5.617 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.662 10.132 -3.635 1.00 0.00 O ATOM 0 H ASP A 49 -7.753 7.366 -4.229 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.915 8.096 -6.777 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.444 9.605 -4.571 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.897 10.381 -6.075 1.00 0.00 H new ATOM 680 N ASP A 50 -5.640 8.382 -6.330 1.00 0.00 N ATOM 681 CA ASP A 50 -4.345 8.466 -7.029 1.00 0.00 C ATOM 682 C ASP A 50 -3.770 7.106 -7.443 1.00 0.00 C ATOM 683 O ASP A 50 -2.884 7.047 -8.298 1.00 0.00 O ATOM 684 CB ASP A 50 -3.323 9.189 -6.142 1.00 0.00 C ATOM 685 CG ASP A 50 -3.717 10.614 -5.826 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.740 10.819 -5.145 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.994 11.538 -6.250 1.00 0.00 O ATOM 0 H ASP A 50 -5.567 8.450 -5.315 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.536 9.021 -7.948 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.204 8.636 -5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.353 9.188 -6.640 1.00 0.00 H new ATOM 692 N ARG A 51 -4.271 6.039 -6.832 1.00 0.00 N ATOM 693 CA ARG A 51 -3.852 4.663 -7.081 1.00 0.00 C ATOM 694 C ARG A 51 -2.388 4.455 -7.434 1.00 0.00 C ATOM 695 O ARG A 51 -2.045 3.938 -8.500 1.00 0.00 O ATOM 696 CB ARG A 51 -4.774 4.022 -8.083 1.00 0.00 C ATOM 697 CG ARG A 51 -6.034 3.571 -7.397 1.00 0.00 C ATOM 698 CD ARG A 51 -7.160 3.327 -8.346 1.00 0.00 C ATOM 699 NE ARG A 51 -7.703 4.569 -8.908 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.359 5.067 -10.094 1.00 0.00 C ATOM 701 NH1 ARG A 51 -6.499 4.413 -10.862 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.895 6.210 -10.518 1.00 0.00 N ATOM 0 H ARG A 51 -5.004 6.109 -6.126 1.00 0.00 H new ATOM 0 HA ARG A 51 -3.936 4.160 -6.118 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.014 4.730 -8.876 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.280 3.172 -8.554 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.831 2.656 -6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.336 4.326 -6.671 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.814 2.686 -9.157 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.955 2.788 -7.830 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.388 5.084 -8.355 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.101 3.529 -10.544 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.235 4.794 -11.771 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.569 6.705 -9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.631 6.591 -11.427 1.00 0.00 H new ATOM 716 N LYS A 52 -1.541 4.767 -6.471 1.00 0.00 N ATOM 717 CA LYS A 52 -0.120 4.531 -6.592 1.00 0.00 C ATOM 718 C LYS A 52 0.280 3.700 -5.389 1.00 0.00 C ATOM 719 O LYS A 52 0.136 4.128 -4.245 1.00 0.00 O ATOM 720 CB LYS A 52 0.674 5.834 -6.703 1.00 0.00 C ATOM 721 CG LYS A 52 0.469 6.531 -8.039 1.00 0.00 C ATOM 722 CD LYS A 52 1.195 7.864 -8.097 1.00 0.00 C ATOM 723 CE LYS A 52 0.869 8.618 -9.378 1.00 0.00 C ATOM 724 NZ LYS A 52 1.152 7.810 -10.600 1.00 0.00 N ATOM 0 H LYS A 52 -1.821 5.190 -5.586 1.00 0.00 H new ATOM 0 HA LYS A 52 0.109 3.996 -7.514 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.377 6.506 -5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.734 5.622 -6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.826 5.888 -8.843 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.596 6.690 -8.207 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.916 8.470 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.270 7.697 -8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.183 8.904 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.450 9.540 -9.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.094 8.420 -11.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.106 7.402 -10.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.453 7.044 -10.679 1.00 0.00 H new ATOM 738 N TRP A 53 0.668 2.469 -5.656 1.00 0.00 N ATOM 739 CA TRP A 53 0.964 1.521 -4.598 1.00 0.00 C ATOM 740 C TRP A 53 2.392 0.990 -4.631 1.00 0.00 C ATOM 741 O TRP A 53 3.179 1.295 -5.531 1.00 0.00 O ATOM 742 CB TRP A 53 -0.024 0.370 -4.727 1.00 0.00 C ATOM 743 CG TRP A 53 0.130 -0.408 -5.989 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.141 -0.028 -7.272 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.627 -1.712 -6.052 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.167 -1.056 -8.131 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.646 -2.109 -7.392 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.058 -2.572 -5.073 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.091 -3.368 -7.780 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.506 -3.820 -5.441 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.521 -4.211 -6.789 1.00 0.00 C ATOM 0 H TRP A 53 0.786 2.100 -6.599 1.00 0.00 H new ATOM 0 HA TRP A 53 0.868 2.037 -3.643 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.101 -0.302 -3.878 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.039 0.765 -4.675 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.537 0.933 -7.567 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.058 -1.039 -9.145 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.046 -2.275 -4.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.097 -3.668 -8.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.851 -4.508 -4.683 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.879 -5.196 -7.050 1.00 0.00 H new ATOM 762 N GLY A 54 2.671 0.173 -3.626 1.00 0.00 N ATOM 763 CA GLY A 54 3.953 -0.479 -3.447 1.00 0.00 C ATOM 764 C GLY A 54 3.765 -1.694 -2.562 1.00 0.00 C ATOM 765 O GLY A 54 2.734 -1.806 -1.920 1.00 0.00 O ATOM 0 H GLY A 54 1.995 -0.058 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.363 -0.775 -4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.667 0.210 -2.995 1.00 0.00 H new ATOM 769 N PHE A 55 4.715 -2.608 -2.536 1.00 0.00 N ATOM 770 CA PHE A 55 4.587 -3.819 -1.732 1.00 0.00 C ATOM 771 C PHE A 55 5.099 -3.636 -0.308 1.00 0.00 C ATOM 772 O PHE A 55 5.852 -2.705 -0.015 1.00 0.00 O ATOM 773 CB PHE A 55 5.362 -4.973 -2.374 1.00 0.00 C ATOM 774 CG PHE A 55 4.597 -5.753 -3.403 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.240 -5.934 -3.266 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.246 -6.341 -4.479 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.530 -6.692 -4.178 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.542 -7.092 -5.401 1.00 0.00 C ATOM 779 CZ PHE A 55 3.184 -7.268 -5.249 1.00 0.00 C ATOM 0 H PHE A 55 5.587 -2.540 -3.061 1.00 0.00 H new ATOM 0 HA PHE A 55 3.521 -4.044 -1.691 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.263 -4.572 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.685 -5.656 -1.588 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.723 -5.478 -2.435 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.312 -6.211 -4.597 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.467 -6.833 -4.053 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.055 -7.540 -6.239 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.632 -7.856 -5.967 1.00 0.00 H new ATOM 789 N CYS A 56 4.717 -4.582 0.546 1.00 0.00 N ATOM 790 CA CYS A 56 5.151 -4.619 1.939 1.00 0.00 C ATOM 791 C CYS A 56 6.514 -5.323 1.955 1.00 0.00 C ATOM 792 O CYS A 56 6.863 -5.976 0.964 1.00 0.00 O ATOM 793 CB CYS A 56 4.111 -5.400 2.771 1.00 0.00 C ATOM 794 SG CYS A 56 4.020 -4.965 4.544 1.00 0.00 S ATOM 0 H CYS A 56 4.094 -5.348 0.289 1.00 0.00 H new ATOM 0 HA CYS A 56 5.239 -3.621 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.128 -5.244 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.333 -6.464 2.688 1.00 0.00 H new