USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 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 Single : A 1 LYS N :NH3+ -111:sc= 0.0965 (180deg=-0.119) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -167:sc= 1.35 USER MOD Single : A 6 ASN : amide:sc= -0.577 X(o=-0.58,f=-0.2) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot -90:sc= -1.96 USER MOD Single : A 14 ASN : amide:sc= -2.25! C(o=-2.2!,f=-3.3!) USER MOD Single : A 15 THR OG1 : rot 71:sc= 0.498 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0334 USER MOD Single : A 24 GLN : amide:sc= -0.299 K(o=-0.3,f=-2.4!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 92:sc= 0.148 USER MOD Single : A 33 LYS NZ :NH3+ 147:sc= -0.997 (180deg=-5.13!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.163 3.832 5.010 1.00 0.00 N ATOM 2 CA LYS A 1 0.948 3.669 4.076 1.00 0.00 C ATOM 3 C LYS A 1 1.176 2.201 3.739 1.00 0.00 C ATOM 4 O LYS A 1 0.536 1.315 4.291 1.00 0.00 O ATOM 5 CB LYS A 1 2.197 4.269 4.731 1.00 0.00 C ATOM 6 CG LYS A 1 2.649 3.522 5.977 1.00 0.00 C ATOM 7 CD LYS A 1 2.631 4.422 7.201 1.00 0.00 C ATOM 8 CE LYS A 1 2.616 3.605 8.487 1.00 0.00 C ATOM 9 NZ LYS A 1 1.816 4.271 9.552 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.960 4.290 4.524 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.461 2.900 5.361 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.140 4.423 5.810 1.00 0.00 H new ATOM 0 HA LYS A 1 0.722 4.179 3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.011 4.275 4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.996 5.308 4.993 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.998 2.664 6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.656 3.133 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.506 5.072 7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.754 5.068 7.167 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.203 2.617 8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.638 3.458 8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.828 3.687 10.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.225 5.204 9.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.835 4.388 9.227 1.00 0.00 H new ATOM 25 N SER A 2 2.112 1.954 2.829 1.00 0.00 N ATOM 26 CA SER A 2 2.437 0.595 2.418 1.00 0.00 C ATOM 27 C SER A 2 3.738 0.567 1.624 1.00 0.00 C ATOM 28 O SER A 2 4.204 1.604 1.150 1.00 0.00 O ATOM 29 CB SER A 2 1.297 0.018 1.577 1.00 0.00 C ATOM 30 OG SER A 2 0.879 0.916 0.579 1.00 0.00 O ATOM 0 H SER A 2 2.659 2.678 2.362 1.00 0.00 H new ATOM 0 HA SER A 2 2.567 -0.015 3.312 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.622 -0.914 1.115 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.454 -0.224 2.224 1.00 0.00 H new ATOM 0 HG SER A 2 0.029 0.611 0.199 1.00 0.00 H new ATOM 36 N CYS A 3 4.316 -0.570 1.481 1.00 0.00 N ATOM 37 CA CYS A 3 5.570 -0.728 0.745 1.00 0.00 C ATOM 38 C CYS A 3 5.324 -1.322 -0.593 1.00 0.00 C ATOM 39 O CYS A 3 5.238 -2.538 -0.756 1.00 0.00 O ATOM 40 CB CYS A 3 6.539 -1.613 1.533 1.00 0.00 C ATOM 41 SG CYS A 3 7.954 -0.714 2.241 1.00 0.00 S ATOM 0 H CYS A 3 3.949 -1.440 1.866 1.00 0.00 H new ATOM 0 HA CYS A 3 6.013 0.259 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.993 -2.103 2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.913 -2.399 0.877 1.00 0.00 H new ATOM 46 N CYS A 4 5.215 -0.452 -1.592 1.00 0.00 N ATOM 47 CA CYS A 4 4.977 -0.892 -2.966 1.00 0.00 C ATOM 48 C CYS A 4 6.230 -0.662 -3.822 1.00 0.00 C ATOM 49 O CYS A 4 6.990 0.224 -3.576 1.00 0.00 O ATOM 50 CB CYS A 4 3.784 -0.154 -3.564 1.00 0.00 C ATOM 51 SG CYS A 4 2.462 -1.238 -4.185 1.00 0.00 S ATOM 0 H CYS A 4 5.287 0.559 -1.479 1.00 0.00 H new ATOM 0 HA CYS A 4 4.752 -1.959 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.367 0.510 -2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.135 0.476 -4.382 1.00 0.00 H new ATOM 56 N PRO A 5 6.452 -1.517 -4.836 1.00 0.00 N ATOM 57 CA PRO A 5 7.617 -1.403 -5.717 1.00 0.00 C ATOM 58 C PRO A 5 7.586 -0.153 -6.565 1.00 0.00 C ATOM 59 O PRO A 5 8.628 0.320 -6.991 1.00 0.00 O ATOM 60 CB PRO A 5 7.521 -2.643 -6.607 1.00 0.00 C ATOM 61 CG PRO A 5 6.085 -3.038 -6.565 1.00 0.00 C ATOM 62 CD PRO A 5 5.596 -2.661 -5.197 1.00 0.00 C ATOM 0 HA PRO A 5 8.543 -1.338 -5.146 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.840 -2.423 -7.626 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.162 -3.444 -6.238 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.515 -2.524 -7.339 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.968 -4.107 -6.741 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.541 -2.387 -5.208 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.704 -3.484 -4.490 1.00 0.00 H new ATOM 70 N ASN A 6 6.383 0.338 -6.815 1.00 0.00 N ATOM 71 CA ASN A 6 6.237 1.549 -7.617 1.00 0.00 C ATOM 72 C ASN A 6 5.144 2.448 -7.046 1.00 0.00 C ATOM 73 O ASN A 6 4.102 1.970 -6.599 1.00 0.00 O ATOM 74 CB ASN A 6 5.919 1.202 -9.075 1.00 0.00 C ATOM 75 CG ASN A 6 5.166 -0.074 -9.222 1.00 0.00 C ATOM 76 OD1 ASN A 6 5.444 -0.857 -10.127 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.208 -0.308 -8.335 1.00 0.00 N ATOM 0 H ASN A 6 5.509 -0.070 -6.484 1.00 0.00 H new ATOM 0 HA ASN A 6 7.185 2.086 -7.585 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.339 2.012 -9.517 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.850 1.134 -9.637 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.665 -1.170 -8.387 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.015 0.374 -7.601 1.00 0.00 H new ATOM 84 N THR A 7 5.389 3.758 -7.078 1.00 0.00 N ATOM 85 CA THR A 7 4.424 4.730 -6.563 1.00 0.00 C ATOM 86 C THR A 7 3.041 4.505 -7.168 1.00 0.00 C ATOM 87 O THR A 7 2.032 4.906 -6.592 1.00 0.00 O ATOM 88 CB THR A 7 4.901 6.151 -6.867 1.00 0.00 C ATOM 89 OG1 THR A 7 6.206 6.364 -6.363 1.00 0.00 O ATOM 90 CG2 THR A 7 4.001 7.219 -6.281 1.00 0.00 C ATOM 0 H THR A 7 6.244 4.169 -7.453 1.00 0.00 H new ATOM 0 HA THR A 7 4.350 4.596 -5.484 1.00 0.00 H new ATOM 0 HB THR A 7 4.882 6.236 -7.954 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.491 7.278 -6.570 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.394 8.204 -6.532 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.997 7.114 -6.691 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.964 7.109 -5.197 1.00 0.00 H new ATOM 98 N THR A 8 3.005 3.855 -8.326 1.00 0.00 N ATOM 99 CA THR A 8 1.748 3.572 -9.002 1.00 0.00 C ATOM 100 C THR A 8 0.874 2.669 -8.139 1.00 0.00 C ATOM 101 O THR A 8 -0.282 2.893 -8.008 1.00 0.00 O ATOM 102 CB THR A 8 2.012 2.907 -10.357 1.00 0.00 C ATOM 103 OG1 THR A 8 2.898 3.690 -11.132 1.00 0.00 O ATOM 104 CG2 THR A 8 0.752 2.694 -11.170 1.00 0.00 C ATOM 0 H THR A 8 3.833 3.515 -8.815 1.00 0.00 H new ATOM 0 HA THR A 8 1.224 4.513 -9.168 1.00 0.00 H new ATOM 0 HB THR A 8 2.446 1.934 -10.126 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.056 3.249 -11.993 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.006 2.220 -12.118 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.066 2.053 -10.616 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.276 3.656 -11.362 1.00 0.00 H new ATOM 112 N GLY A 9 1.495 1.656 -7.548 1.00 0.00 N ATOM 113 CA GLY A 9 0.763 0.747 -6.695 1.00 0.00 C ATOM 114 C GLY A 9 0.091 1.467 -5.552 1.00 0.00 C ATOM 115 O GLY A 9 -1.015 1.177 -5.207 1.00 0.00 O ATOM 0 H GLY A 9 2.489 1.450 -7.645 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.012 0.221 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.443 -0.007 -6.299 1.00 0.00 H new ATOM 119 N ARG A 10 0.794 2.429 -4.972 1.00 0.00 N ATOM 120 CA ARG A 10 0.258 3.211 -3.875 1.00 0.00 C ATOM 121 C ARG A 10 -0.967 3.933 -4.328 1.00 0.00 C ATOM 122 O ARG A 10 -1.833 4.261 -3.516 1.00 0.00 O ATOM 123 CB ARG A 10 1.286 4.210 -3.354 1.00 0.00 C ATOM 124 CG ARG A 10 1.550 4.079 -1.867 1.00 0.00 C ATOM 125 CD ARG A 10 1.404 5.411 -1.157 1.00 0.00 C ATOM 126 NE ARG A 10 2.163 6.461 -1.822 1.00 0.00 N ATOM 127 CZ ARG A 10 2.320 7.691 -1.335 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.772 8.028 -0.179 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.029 8.587 -2.012 1.00 0.00 N ATOM 0 H ARG A 10 1.742 2.685 -5.247 1.00 0.00 H new ATOM 0 HA ARG A 10 0.005 2.532 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.222 4.073 -3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.940 5.221 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.856 3.358 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.555 3.689 -1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.351 5.690 -1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.744 5.313 -0.126 1.00 0.00 H new ATOM 0 HE ARG A 10 2.602 6.241 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.226 7.344 0.345 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.896 8.971 0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.453 8.333 -2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.150 9.529 -1.640 1.00 0.00 H new ATOM 143 N ASN A 11 -1.074 4.152 -5.640 1.00 0.00 N ATOM 144 CA ASN A 11 -2.239 4.811 -6.203 1.00 0.00 C ATOM 145 C ASN A 11 -3.454 3.913 -6.044 1.00 0.00 C ATOM 146 O ASN A 11 -4.513 4.345 -5.586 1.00 0.00 O ATOM 147 CB ASN A 11 -2.010 5.136 -7.678 1.00 0.00 C ATOM 148 CG ASN A 11 -2.513 6.523 -8.052 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.668 6.694 -8.434 1.00 0.00 O ATOM 150 ND2 ASN A 11 -1.643 7.516 -7.934 1.00 0.00 N ATOM 0 H ASN A 11 -0.368 3.882 -6.325 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.410 5.747 -5.671 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.945 5.066 -7.901 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.514 4.391 -8.294 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.923 8.469 -8.165 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.694 7.327 -7.613 1.00 0.00 H new ATOM 157 N ILE A 12 -3.279 2.642 -6.406 1.00 0.00 N ATOM 158 CA ILE A 12 -4.344 1.662 -6.282 1.00 0.00 C ATOM 159 C ILE A 12 -4.747 1.524 -4.820 1.00 0.00 C ATOM 160 O ILE A 12 -5.924 1.582 -4.478 1.00 0.00 O ATOM 161 CB ILE A 12 -3.901 0.304 -6.816 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.354 0.434 -8.236 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.065 -0.650 -6.775 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.161 -0.432 -8.506 1.00 0.00 C ATOM 0 H ILE A 12 -2.408 2.273 -6.787 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.195 2.006 -6.870 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.099 -0.085 -6.188 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.143 0.180 -8.944 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.085 1.474 -8.418 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.752 -1.622 -7.156 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.411 -0.757 -5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.875 -0.262 -7.392 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.830 -0.285 -9.534 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.355 -0.164 -7.823 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.430 -1.478 -8.357 1.00 0.00 H new ATOM 176 N TYR A 13 -3.742 1.366 -3.963 1.00 0.00 N ATOM 177 CA TYR A 13 -3.975 1.249 -2.528 1.00 0.00 C ATOM 178 C TYR A 13 -4.844 2.399 -2.059 1.00 0.00 C ATOM 179 O TYR A 13 -5.792 2.219 -1.289 1.00 0.00 O ATOM 180 CB TYR A 13 -2.646 1.280 -1.774 1.00 0.00 C ATOM 181 CG TYR A 13 -2.640 0.437 -0.518 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.562 0.669 0.451 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.707 -0.530 -0.341 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.561 -0.063 1.607 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.697 -1.297 0.769 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.626 -1.056 1.759 1.00 0.00 C ATOM 187 OH TYR A 13 -2.621 -1.813 2.907 1.00 0.00 O ATOM 0 H TYR A 13 -2.761 1.316 -4.237 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.477 0.302 -2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.854 0.933 -2.438 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.412 2.311 -1.510 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.305 1.440 0.308 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.958 -0.690 -1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.283 0.137 2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.971 -2.089 0.881 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.042 -1.390 3.575 1.00 0.00 H new ATOM 197 N ASN A 14 -4.501 3.584 -2.532 1.00 0.00 N ATOM 198 CA ASN A 14 -5.231 4.793 -2.179 1.00 0.00 C ATOM 199 C ASN A 14 -6.655 4.750 -2.730 1.00 0.00 C ATOM 200 O ASN A 14 -7.615 4.986 -1.996 1.00 0.00 O ATOM 201 CB ASN A 14 -4.495 6.035 -2.691 1.00 0.00 C ATOM 202 CG ASN A 14 -3.973 6.903 -1.573 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.717 7.675 -0.972 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.682 6.782 -1.285 1.00 0.00 N ATOM 0 H ASN A 14 -3.717 3.737 -3.166 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.289 4.848 -1.092 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.663 5.725 -3.324 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.169 6.621 -3.316 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.271 7.343 -0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.101 6.128 -1.810 1.00 0.00 H new ATOM 211 N THR A 15 -6.785 4.451 -4.017 1.00 0.00 N ATOM 212 CA THR A 15 -8.099 4.378 -4.649 1.00 0.00 C ATOM 213 C THR A 15 -8.995 3.408 -3.881 1.00 0.00 C ATOM 214 O THR A 15 -10.210 3.591 -3.809 1.00 0.00 O ATOM 215 CB THR A 15 -7.976 3.937 -6.105 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.747 4.374 -6.660 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.089 4.459 -6.986 1.00 0.00 C ATOM 0 H THR A 15 -6.002 4.256 -4.641 1.00 0.00 H new ATOM 0 HA THR A 15 -8.547 5.371 -4.628 1.00 0.00 H new ATOM 0 HB THR A 15 -8.034 2.849 -6.082 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.010 3.862 -6.266 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.940 4.108 -8.007 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.048 4.097 -6.614 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.083 5.549 -6.973 1.00 0.00 H new ATOM 225 N CYS A 16 -8.370 2.386 -3.310 1.00 0.00 N ATOM 226 CA CYS A 16 -9.083 1.384 -2.533 1.00 0.00 C ATOM 227 C CYS A 16 -9.432 1.930 -1.151 1.00 0.00 C ATOM 228 O CYS A 16 -10.606 2.025 -0.785 1.00 0.00 O ATOM 229 CB CYS A 16 -8.228 0.140 -2.425 1.00 0.00 C ATOM 230 SG CYS A 16 -8.327 -0.732 -0.836 1.00 0.00 S ATOM 0 H CYS A 16 -7.364 2.230 -3.372 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.017 1.130 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.517 -0.550 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.189 0.416 -2.605 1.00 0.00 H new ATOM 235 N ARG A 17 -8.408 2.294 -0.393 1.00 0.00 N ATOM 236 CA ARG A 17 -8.601 2.837 0.903 1.00 0.00 C ATOM 237 C ARG A 17 -9.624 3.964 0.902 1.00 0.00 C ATOM 238 O ARG A 17 -10.577 3.955 1.677 1.00 0.00 O ATOM 239 CB ARG A 17 -7.274 3.337 1.458 1.00 0.00 C ATOM 240 CG ARG A 17 -6.678 2.435 2.531 1.00 0.00 C ATOM 241 CD ARG A 17 -6.781 3.067 3.910 1.00 0.00 C ATOM 242 NE ARG A 17 -8.135 3.532 4.202 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.451 4.298 5.245 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.512 4.684 6.103 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.708 4.677 5.435 1.00 0.00 N ATOM 0 H ARG A 17 -7.431 2.213 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.989 2.042 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.561 3.432 0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.417 4.335 1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.195 1.476 2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.632 2.234 2.299 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.477 2.341 4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.088 3.906 3.977 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.884 3.253 3.568 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.544 4.394 5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.759 5.271 6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.434 4.382 4.782 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.949 5.264 6.234 1.00 0.00 H new ATOM 259 N PHE A 18 -9.417 4.927 0.034 1.00 0.00 N ATOM 260 CA PHE A 18 -10.321 6.056 -0.078 1.00 0.00 C ATOM 261 C PHE A 18 -11.612 5.617 -0.739 1.00 0.00 C ATOM 262 O PHE A 18 -12.637 6.298 -0.656 1.00 0.00 O ATOM 263 CB PHE A 18 -9.669 7.179 -0.872 1.00 0.00 C ATOM 264 CG PHE A 18 -8.583 7.897 -0.123 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.499 7.204 0.365 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.653 9.267 0.070 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.504 7.855 1.044 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.656 9.928 0.746 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.583 9.222 1.237 1.00 0.00 C ATOM 0 H PHE A 18 -8.626 4.954 -0.610 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.547 6.430 0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.253 6.768 -1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.435 7.898 -1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.432 6.137 0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.498 9.820 -0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.659 7.302 1.428 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.715 10.997 0.891 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.800 9.736 1.775 1.00 0.00 H new ATOM 279 N GLY A 19 -11.565 4.458 -1.395 1.00 0.00 N ATOM 280 CA GLY A 19 -12.738 3.946 -2.056 1.00 0.00 C ATOM 281 C GLY A 19 -13.658 3.212 -1.097 1.00 0.00 C ATOM 282 O GLY A 19 -14.852 3.068 -1.361 1.00 0.00 O ATOM 0 H GLY A 19 -10.734 3.872 -1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.281 4.769 -2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.437 3.271 -2.857 1.00 0.00 H new ATOM 286 N GLY A 20 -13.092 2.750 -0.001 1.00 0.00 N ATOM 287 CA GLY A 20 -13.875 2.036 0.961 1.00 0.00 C ATOM 288 C GLY A 20 -13.501 0.581 1.047 1.00 0.00 C ATOM 289 O GLY A 20 -14.376 -0.258 1.134 1.00 0.00 O ATOM 0 H GLY A 20 -12.106 2.859 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.750 2.498 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.930 2.121 0.701 1.00 0.00 H new ATOM 293 N GLY A 21 -12.206 0.297 1.010 1.00 0.00 N ATOM 294 CA GLY A 21 -11.755 -1.053 1.078 1.00 0.00 C ATOM 295 C GLY A 21 -11.246 -1.434 2.450 1.00 0.00 C ATOM 296 O GLY A 21 -11.729 -0.939 3.467 1.00 0.00 O ATOM 0 H GLY A 21 -11.465 0.993 0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.573 -1.718 0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.961 -1.203 0.347 1.00 0.00 H new ATOM 300 N SER A 22 -10.255 -2.320 2.473 1.00 0.00 N ATOM 301 CA SER A 22 -9.659 -2.784 3.717 1.00 0.00 C ATOM 302 C SER A 22 -8.137 -2.765 3.609 1.00 0.00 C ATOM 303 O SER A 22 -7.573 -1.887 2.951 1.00 0.00 O ATOM 304 CB SER A 22 -10.165 -4.196 4.041 1.00 0.00 C ATOM 305 OG SER A 22 -10.115 -4.441 5.438 1.00 0.00 O ATOM 0 H SER A 22 -9.846 -2.733 1.635 1.00 0.00 H new ATOM 0 HA SER A 22 -9.952 -2.116 4.527 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.188 -4.311 3.683 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.559 -4.934 3.516 1.00 0.00 H new ATOM 0 HG SER A 22 -10.443 -5.346 5.623 1.00 0.00 H new ATOM 311 N ARG A 23 -7.468 -3.712 4.256 1.00 0.00 N ATOM 312 CA ARG A 23 -6.019 -3.785 4.212 1.00 0.00 C ATOM 313 C ARG A 23 -5.563 -4.918 3.310 1.00 0.00 C ATOM 314 O ARG A 23 -4.770 -4.708 2.390 1.00 0.00 O ATOM 315 CB ARG A 23 -5.453 -3.964 5.624 1.00 0.00 C ATOM 316 CG ARG A 23 -5.620 -2.745 6.508 1.00 0.00 C ATOM 317 CD ARG A 23 -5.132 -1.487 5.819 1.00 0.00 C ATOM 318 NE ARG A 23 -6.180 -0.858 5.022 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.161 -0.128 5.544 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.212 0.074 6.850 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.082 0.369 4.745 1.00 0.00 N ATOM 0 H ARG A 23 -7.910 -4.440 4.817 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.641 -2.849 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.944 -4.815 6.097 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.393 -4.207 5.552 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.670 -2.630 6.776 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.068 -2.890 7.437 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.772 -0.780 6.567 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.285 -1.730 5.177 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.159 -0.985 4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.499 -0.330 7.457 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.965 0.634 7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.036 0.192 3.742 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.841 0.931 5.129 1.00 0.00 H new ATOM 335 N GLN A 24 -6.070 -6.111 3.565 1.00 0.00 N ATOM 336 CA GLN A 24 -5.715 -7.266 2.754 1.00 0.00 C ATOM 337 C GLN A 24 -6.220 -7.067 1.336 1.00 0.00 C ATOM 338 O GLN A 24 -5.505 -7.328 0.364 1.00 0.00 O ATOM 339 CB GLN A 24 -6.298 -8.549 3.355 1.00 0.00 C ATOM 340 CG GLN A 24 -5.251 -9.454 3.975 1.00 0.00 C ATOM 341 CD GLN A 24 -5.627 -10.926 3.886 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.456 -11.313 3.070 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.007 -11.745 4.730 1.00 0.00 N ATOM 0 H GLN A 24 -6.725 -6.307 4.322 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.630 -7.365 2.736 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.034 -8.284 4.114 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.827 -9.098 2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.296 -9.295 3.474 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.112 -9.180 5.021 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.324 -11.375 5.391 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.214 -12.744 4.716 1.00 0.00 H new ATOM 352 N VAL A 25 -7.447 -6.576 1.220 1.00 0.00 N ATOM 353 CA VAL A 25 -8.041 -6.316 -0.042 1.00 0.00 C ATOM 354 C VAL A 25 -7.258 -5.242 -0.759 1.00 0.00 C ATOM 355 O VAL A 25 -6.961 -5.360 -1.948 1.00 0.00 O ATOM 356 CB VAL A 25 -9.513 -5.876 0.066 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.166 -5.812 -1.278 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.278 -6.813 0.971 1.00 0.00 C ATOM 0 H VAL A 25 -8.044 -6.353 2.016 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.020 -7.252 -0.600 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.528 -4.874 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.204 -5.498 -1.164 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.637 -5.095 -1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.134 -6.796 -1.745 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.316 -6.488 1.037 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.239 -7.824 0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.831 -6.804 1.965 1.00 0.00 H new ATOM 368 N CYS A 26 -6.887 -4.205 -0.034 1.00 0.00 N ATOM 369 CA CYS A 26 -6.102 -3.112 -0.575 1.00 0.00 C ATOM 370 C CYS A 26 -4.754 -3.647 -1.029 1.00 0.00 C ATOM 371 O CYS A 26 -4.260 -3.309 -2.102 1.00 0.00 O ATOM 372 CB CYS A 26 -5.901 -2.025 0.430 1.00 0.00 C ATOM 373 SG CYS A 26 -6.512 -0.379 -0.016 1.00 0.00 S ATOM 0 H CYS A 26 -7.123 -4.096 0.952 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.644 -2.685 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.385 -2.327 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.834 -1.947 0.637 1.00 0.00 H new ATOM 378 N ALA A 27 -4.164 -4.502 -0.201 1.00 0.00 N ATOM 379 CA ALA A 27 -2.867 -5.094 -0.500 1.00 0.00 C ATOM 380 C ALA A 27 -2.938 -5.907 -1.778 1.00 0.00 C ATOM 381 O ALA A 27 -2.018 -5.889 -2.593 1.00 0.00 O ATOM 382 CB ALA A 27 -2.379 -5.949 0.613 1.00 0.00 C ATOM 0 H ALA A 27 -4.567 -4.801 0.687 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.160 -4.275 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.409 -6.371 0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.280 -5.348 1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.090 -6.756 0.790 1.00 0.00 H new ATOM 388 N SER A 28 -4.039 -6.628 -1.954 1.00 0.00 N ATOM 389 CA SER A 28 -4.227 -7.437 -3.143 1.00 0.00 C ATOM 390 C SER A 28 -4.683 -6.573 -4.316 1.00 0.00 C ATOM 391 O SER A 28 -4.775 -7.048 -5.449 1.00 0.00 O ATOM 392 CB SER A 28 -5.245 -8.546 -2.878 1.00 0.00 C ATOM 393 OG SER A 28 -4.636 -9.666 -2.265 1.00 0.00 O ATOM 0 H SER A 28 -4.811 -6.666 -1.288 1.00 0.00 H new ATOM 0 HA SER A 28 -3.271 -7.893 -3.400 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.041 -8.166 -2.238 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.708 -8.850 -3.817 1.00 0.00 H new ATOM 0 HG SER A 28 -5.311 -10.359 -2.106 1.00 0.00 H new ATOM 399 N LEU A 29 -4.957 -5.300 -4.041 1.00 0.00 N ATOM 400 CA LEU A 29 -5.391 -4.376 -5.071 1.00 0.00 C ATOM 401 C LEU A 29 -4.208 -3.593 -5.620 1.00 0.00 C ATOM 402 O LEU A 29 -4.181 -3.236 -6.798 1.00 0.00 O ATOM 403 CB LEU A 29 -6.440 -3.410 -4.511 1.00 0.00 C ATOM 404 CG LEU A 29 -7.854 -3.594 -5.073 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.720 -4.367 -4.089 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.477 -2.251 -5.401 1.00 0.00 C ATOM 0 H LEU A 29 -4.884 -4.890 -3.110 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.836 -4.952 -5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.478 -3.526 -3.428 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.116 -2.389 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.788 -4.170 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.721 -4.489 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.280 -5.348 -3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.781 -3.819 -3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.480 -2.403 -5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.533 -1.645 -4.497 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.866 -1.738 -6.144 1.00 0.00 H new ATOM 418 N SER A 30 -3.225 -3.336 -4.764 1.00 0.00 N ATOM 419 CA SER A 30 -2.035 -2.598 -5.166 1.00 0.00 C ATOM 420 C SER A 30 -0.796 -3.487 -5.140 1.00 0.00 C ATOM 421 O SER A 30 0.196 -3.133 -5.700 1.00 0.00 O ATOM 422 CB SER A 30 -1.834 -1.391 -4.250 1.00 0.00 C ATOM 423 OG SER A 30 -1.765 -1.793 -2.891 1.00 0.00 O ATOM 0 H SER A 30 -3.230 -3.628 -3.787 1.00 0.00 H new ATOM 0 HA SER A 30 -2.181 -2.254 -6.190 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.918 -0.869 -4.526 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.655 -0.687 -4.384 1.00 0.00 H new ATOM 0 HG SER A 30 -0.829 -1.945 -2.642 1.00 0.00 H new ATOM 429 N GLY A 31 -0.907 -4.638 -4.488 1.00 0.00 N ATOM 430 CA GLY A 31 0.170 -5.554 -4.406 1.00 0.00 C ATOM 431 C GLY A 31 1.305 -5.021 -3.548 1.00 0.00 C ATOM 432 O GLY A 31 2.451 -5.442 -3.699 1.00 0.00 O ATOM 0 H GLY A 31 -1.755 -4.941 -4.009 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.186 -6.497 -3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.542 -5.767 -5.408 1.00 0.00 H new ATOM 436 N CYS A 32 0.984 -4.096 -2.645 1.00 0.00 N ATOM 437 CA CYS A 32 1.989 -3.519 -1.766 1.00 0.00 C ATOM 438 C CYS A 32 2.154 -4.344 -0.500 1.00 0.00 C ATOM 439 O CYS A 32 1.361 -5.239 -0.228 1.00 0.00 O ATOM 440 CB CYS A 32 1.617 -2.081 -1.397 1.00 0.00 C ATOM 441 SG CYS A 32 1.002 -1.081 -2.789 1.00 0.00 S ATOM 0 H CYS A 32 0.040 -3.734 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 32 2.936 -3.519 -2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.855 -2.104 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.492 -1.590 -0.972 1.00 0.00 H new ATOM 446 N LYS A 33 3.187 -4.017 0.221 1.00 0.00 N ATOM 447 CA LYS A 33 3.471 -4.714 1.469 1.00 0.00 C ATOM 448 C LYS A 33 2.928 -3.928 2.655 1.00 0.00 C ATOM 449 O LYS A 33 3.304 -2.778 2.876 1.00 0.00 O ATOM 450 CB LYS A 33 4.970 -4.932 1.625 1.00 0.00 C ATOM 451 CG LYS A 33 5.330 -5.835 2.796 1.00 0.00 C ATOM 452 CD LYS A 33 6.481 -5.264 3.606 1.00 0.00 C ATOM 453 CE LYS A 33 6.138 -3.895 4.177 1.00 0.00 C ATOM 454 NZ LYS A 33 5.943 -3.938 5.648 1.00 0.00 N ATOM 0 H LYS A 33 3.850 -3.280 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 33 2.977 -5.685 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.364 -5.366 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.458 -3.967 1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.459 -5.963 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.600 -6.824 2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.729 -5.947 4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.367 -5.185 2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.936 -3.192 3.938 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.231 -3.521 3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.261 -3.041 6.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.935 -4.082 5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.496 -4.722 6.049 1.00 0.00 H new ATOM 468 N ILE A 34 2.027 -4.553 3.413 1.00 0.00 N ATOM 469 CA ILE A 34 1.429 -3.910 4.575 1.00 0.00 C ATOM 470 C ILE A 34 2.482 -3.559 5.622 1.00 0.00 C ATOM 471 O ILE A 34 3.180 -4.435 6.131 1.00 0.00 O ATOM 472 CB ILE A 34 0.350 -4.805 5.223 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.610 -5.278 4.171 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.312 -4.062 6.344 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.267 -4.143 3.413 1.00 0.00 C ATOM 0 H ILE A 34 1.698 -5.503 3.241 1.00 0.00 H new ATOM 0 HA ILE A 34 0.962 -2.992 4.218 1.00 0.00 H new ATOM 0 HB ILE A 34 0.799 -5.697 5.660 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.081 -5.919 3.466 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.382 -5.889 4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.073 -4.695 6.800 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.433 -3.794 7.093 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.778 -3.157 5.955 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.949 -4.551 2.667 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.823 -3.515 4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.502 -3.546 2.917 1.00 0.00 H new ATOM 487 N ILE A 35 2.584 -2.269 5.937 1.00 0.00 N ATOM 488 CA ILE A 35 3.546 -1.800 6.930 1.00 0.00 C ATOM 489 C ILE A 35 3.335 -2.490 8.272 1.00 0.00 C ATOM 490 O ILE A 35 2.204 -2.791 8.654 1.00 0.00 O ATOM 491 CB ILE A 35 3.442 -0.286 7.116 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.514 0.179 8.089 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.055 0.070 7.613 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.187 1.461 7.647 1.00 0.00 C ATOM 0 H ILE A 35 2.014 -1.533 5.520 1.00 0.00 H new ATOM 0 HA ILE A 35 4.541 -2.048 6.560 1.00 0.00 H new ATOM 0 HB ILE A 35 3.602 0.220 6.164 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.067 0.328 9.072 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.266 -0.603 8.196 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.982 1.149 7.745 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.313 -0.258 6.885 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.872 -0.426 8.566 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.943 1.746 8.379 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.660 1.308 6.677 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.443 2.253 7.566 1.00 0.00 H new ATOM 506 N SER A 36 4.430 -2.745 8.983 1.00 0.00 N ATOM 507 CA SER A 36 4.360 -3.401 10.281 1.00 0.00 C ATOM 508 C SER A 36 5.101 -2.590 11.346 1.00 0.00 C ATOM 509 O SER A 36 5.649 -3.154 12.295 1.00 0.00 O ATOM 510 CB SER A 36 4.951 -4.809 10.200 1.00 0.00 C ATOM 511 OG SER A 36 6.340 -4.766 9.936 1.00 0.00 O ATOM 0 H SER A 36 5.375 -2.507 8.681 1.00 0.00 H new ATOM 0 HA SER A 36 3.310 -3.469 10.565 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.772 -5.336 11.137 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.446 -5.374 9.416 1.00 0.00 H new ATOM 0 HG SER A 36 6.693 -5.679 9.891 1.00 0.00 H new ATOM 517 N ALA A 37 5.113 -1.270 11.178 1.00 0.00 N ATOM 518 CA ALA A 37 5.787 -0.401 12.124 1.00 0.00 C ATOM 519 C ALA A 37 5.598 1.028 11.732 1.00 0.00 C ATOM 520 O ALA A 37 4.734 1.353 10.919 1.00 0.00 O ATOM 521 CB ALA A 37 7.266 -0.743 12.207 1.00 0.00 C ATOM 0 H ALA A 37 4.665 -0.786 10.399 1.00 0.00 H new ATOM 0 HA ALA A 37 5.349 -0.553 13.111 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.753 -0.080 12.922 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.383 -1.777 12.533 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.724 -0.618 11.226 1.00 0.00 H new ATOM 527 N SER A 38 6.413 1.911 12.304 1.00 0.00 N ATOM 528 CA SER A 38 6.329 3.334 12.006 1.00 0.00 C ATOM 529 C SER A 38 7.143 3.687 10.765 1.00 0.00 C ATOM 530 O SER A 38 7.284 4.863 10.419 1.00 0.00 O ATOM 531 CB SER A 38 6.803 4.159 13.202 1.00 0.00 C ATOM 532 OG SER A 38 5.991 3.925 14.340 1.00 0.00 O ATOM 0 H SER A 38 7.139 1.664 12.977 1.00 0.00 H new ATOM 0 HA SER A 38 5.285 3.573 11.805 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.838 3.908 13.433 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.781 5.219 12.948 1.00 0.00 H new ATOM 0 HG SER A 38 6.317 4.464 15.091 1.00 0.00 H new ATOM 538 N THR A 39 7.670 2.674 10.093 1.00 0.00 N ATOM 539 CA THR A 39 8.465 2.867 8.894 1.00 0.00 C ATOM 540 C THR A 39 8.304 1.683 7.947 1.00 0.00 C ATOM 541 O THR A 39 7.713 0.668 8.307 1.00 0.00 O ATOM 542 CB THR A 39 9.933 3.035 9.273 1.00 0.00 C ATOM 543 OG1 THR A 39 10.069 3.860 10.413 1.00 0.00 O ATOM 544 CG2 THR A 39 10.780 3.632 8.169 1.00 0.00 C ATOM 0 H THR A 39 7.558 1.697 10.365 1.00 0.00 H new ATOM 0 HA THR A 39 8.118 3.766 8.384 1.00 0.00 H new ATOM 0 HB THR A 39 10.290 2.025 9.472 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.018 3.952 10.639 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.811 3.722 8.510 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.743 2.986 7.292 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.396 4.619 7.909 1.00 0.00 H new ATOM 552 N CYS A 40 8.832 1.822 6.736 1.00 0.00 N ATOM 553 CA CYS A 40 8.748 0.762 5.745 1.00 0.00 C ATOM 554 C CYS A 40 10.015 -0.060 5.743 1.00 0.00 C ATOM 555 O CYS A 40 11.125 0.441 5.795 1.00 0.00 O ATOM 556 CB CYS A 40 8.505 1.353 4.354 1.00 0.00 C ATOM 557 SG CYS A 40 7.094 0.618 3.467 1.00 0.00 S ATOM 0 H CYS A 40 9.322 2.659 6.420 1.00 0.00 H new ATOM 0 HA CYS A 40 7.911 0.114 6.004 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.340 2.426 4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.405 1.222 3.754 1.00 0.00 H new ATOM 562 N PRO A 41 9.869 -1.377 5.683 1.00 0.00 N ATOM 563 CA PRO A 41 11.015 -2.294 5.671 1.00 0.00 C ATOM 564 C PRO A 41 11.764 -2.268 4.340 1.00 0.00 C ATOM 565 O PRO A 41 11.573 -1.365 3.527 1.00 0.00 O ATOM 566 CB PRO A 41 10.370 -3.661 5.899 1.00 0.00 C ATOM 567 CG PRO A 41 8.989 -3.524 5.357 1.00 0.00 C ATOM 568 CD PRO A 41 8.582 -2.100 5.614 1.00 0.00 C ATOM 0 HA PRO A 41 11.762 -2.029 6.420 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.920 -4.449 5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.356 -3.920 6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.964 -3.751 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.307 -4.219 5.847 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.948 -1.714 4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.019 -2.005 6.542 1.00 0.00 H new ATOM 576 N SER A 42 12.604 -3.273 4.123 1.00 0.00 N ATOM 577 CA SER A 42 13.379 -3.370 2.889 1.00 0.00 C ATOM 578 C SER A 42 12.536 -3.994 1.775 1.00 0.00 C ATOM 579 O SER A 42 13.005 -4.865 1.044 1.00 0.00 O ATOM 580 CB SER A 42 14.644 -4.195 3.110 1.00 0.00 C ATOM 581 OG SER A 42 15.700 -3.749 2.279 1.00 0.00 O ATOM 0 H SER A 42 12.767 -4.032 4.784 1.00 0.00 H new ATOM 0 HA SER A 42 13.668 -2.362 2.590 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.947 -4.127 4.155 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.436 -5.245 2.906 1.00 0.00 H new ATOM 0 HG SER A 42 16.498 -4.294 2.443 1.00 0.00 H new ATOM 587 N ASP A 43 11.296 -3.538 1.660 1.00 0.00 N ATOM 588 CA ASP A 43 10.384 -4.036 0.652 1.00 0.00 C ATOM 589 C ASP A 43 9.994 -2.931 -0.294 1.00 0.00 C ATOM 590 O ASP A 43 8.815 -2.715 -0.550 1.00 0.00 O ATOM 591 CB ASP A 43 9.133 -4.626 1.306 1.00 0.00 C ATOM 592 CG ASP A 43 9.298 -6.095 1.648 1.00 0.00 C ATOM 593 OD1 ASP A 43 9.238 -6.930 0.723 1.00 0.00 O ATOM 594 OD2 ASP A 43 9.483 -6.408 2.843 1.00 0.00 O ATOM 0 H ASP A 43 10.900 -2.816 2.262 1.00 0.00 H new ATOM 0 HA ASP A 43 10.890 -4.821 0.090 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.903 -4.068 2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.283 -4.505 0.634 1.00 0.00 H new ATOM 599 N TYR A 44 11.000 -2.235 -0.800 1.00 0.00 N ATOM 600 CA TYR A 44 10.779 -1.139 -1.749 1.00 0.00 C ATOM 601 C TYR A 44 9.650 -0.235 -1.286 1.00 0.00 C ATOM 602 O TYR A 44 8.486 -0.440 -1.633 1.00 0.00 O ATOM 603 CB TYR A 44 10.478 -1.680 -3.155 1.00 0.00 C ATOM 604 CG TYR A 44 9.884 -3.076 -3.174 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.709 -4.198 -3.169 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.512 -3.268 -3.197 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.175 -5.470 -3.186 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.971 -4.543 -3.214 1.00 0.00 C ATOM 609 CZ TYR A 44 8.808 -5.638 -3.210 1.00 0.00 C ATOM 610 OH TYR A 44 8.268 -6.907 -3.229 1.00 0.00 O ATOM 0 H TYR A 44 11.980 -2.404 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 44 11.697 -0.552 -1.792 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.789 -0.998 -3.654 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.401 -1.683 -3.736 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.781 -4.071 -3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.855 -2.411 -3.202 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.827 -6.331 -3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.900 -4.678 -3.230 1.00 0.00 H new ATOM 0 HH TYR A 44 7.290 -6.846 -3.244 1.00 0.00 H new ATOM 620 N PRO A 45 9.983 0.767 -0.491 1.00 0.00 N ATOM 621 CA PRO A 45 8.991 1.718 -0.013 1.00 0.00 C ATOM 622 C PRO A 45 8.469 2.655 -1.062 1.00 0.00 C ATOM 623 O PRO A 45 8.819 3.837 -1.105 1.00 0.00 O ATOM 624 CB PRO A 45 9.773 2.509 1.029 1.00 0.00 C ATOM 625 CG PRO A 45 11.191 2.432 0.582 1.00 0.00 C ATOM 626 CD PRO A 45 11.348 1.088 -0.054 1.00 0.00 C ATOM 0 HA PRO A 45 8.101 1.203 0.349 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.430 3.542 1.080 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.649 2.082 2.024 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.421 3.228 -0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.873 2.547 1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.044 1.117 -0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.730 0.350 0.651 1.00 0.00 H new ATOM 634 N LYS A 46 7.623 2.128 -1.939 1.00 0.00 N ATOM 635 CA LYS A 46 7.047 2.918 -3.019 1.00 0.00 C ATOM 636 C LYS A 46 5.584 2.547 -3.238 1.00 0.00 C ATOM 637 O LYS A 46 4.968 1.985 -2.313 1.00 0.00 O ATOM 638 CB LYS A 46 7.848 2.716 -4.310 1.00 0.00 C ATOM 639 CG LYS A 46 8.257 4.012 -4.982 1.00 0.00 C ATOM 640 CD LYS A 46 9.335 3.777 -6.030 1.00 0.00 C ATOM 641 CE LYS A 46 10.705 3.607 -5.392 1.00 0.00 C ATOM 642 NZ LYS A 46 11.538 2.613 -6.126 1.00 0.00 N ATOM 643 OXT LYS A 46 5.067 2.827 -4.341 1.00 0.00 O ATOM 0 H LYS A 46 7.320 1.154 -1.923 1.00 0.00 H new ATOM 0 HA LYS A 46 7.094 3.970 -2.738 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.743 2.135 -4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.253 2.127 -5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.386 4.472 -5.450 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.623 4.713 -4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.091 2.888 -6.612 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.358 4.617 -6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.219 4.568 -5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.587 3.288 -4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.464 2.525 -5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.060 1.689 -6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.672 2.930 -7.107 1.00 0.00 H new TER 657 LYS A 46