USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ -122:sc= 0.064 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -120:sc= -0.0232 (180deg=-0.0409) USER MOD Single : A 25 THR OG1 : rot 16:sc= 0.568 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -43:sc= 0.423 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.377 4.194 -5.466 1.00 0.00 N ATOM 2 CA CYS A 1 -10.632 3.218 -4.627 1.00 0.00 C ATOM 3 C CYS A 1 -9.283 2.872 -5.268 1.00 0.00 C ATOM 4 O CYS A 1 -9.066 3.139 -6.454 1.00 0.00 O ATOM 5 CB CYS A 1 -11.474 1.950 -4.432 1.00 0.00 C ATOM 6 SG CYS A 1 -11.127 1.053 -2.882 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.584 5.046 -4.906 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.800 4.454 -6.291 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.268 3.766 -5.788 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.439 3.668 -3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.529 2.221 -4.453 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.301 1.279 -5.273 1.00 0.00 H new ATOM 13 N VAL A 2 -8.388 2.277 -4.472 1.00 0.00 N ATOM 14 CA VAL A 2 -7.051 1.895 -4.936 1.00 0.00 C ATOM 15 C VAL A 2 -6.840 0.393 -4.687 1.00 0.00 C ATOM 16 O VAL A 2 -6.226 -0.014 -3.696 1.00 0.00 O ATOM 17 CB VAL A 2 -5.929 2.739 -4.242 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.562 2.485 -4.875 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.249 4.231 -4.291 1.00 0.00 C ATOM 0 H VAL A 2 -8.569 2.048 -3.495 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.983 2.101 -6.004 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.892 2.420 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.809 3.088 -4.368 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.307 1.430 -4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.594 2.756 -5.930 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.452 4.790 -3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.332 4.551 -5.330 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.192 4.418 -3.777 1.00 0.00 H new ATOM 29 N SER A 3 -7.380 -0.420 -5.603 1.00 0.00 N ATOM 30 CA SER A 3 -7.294 -1.889 -5.525 1.00 0.00 C ATOM 31 C SER A 3 -5.844 -2.397 -5.466 1.00 0.00 C ATOM 32 O SER A 3 -5.511 -3.224 -4.613 1.00 0.00 O ATOM 33 CB SER A 3 -8.024 -2.521 -6.715 1.00 0.00 C ATOM 34 OG SER A 3 -9.395 -2.163 -6.721 1.00 0.00 O ATOM 0 H SER A 3 -7.889 -0.082 -6.420 1.00 0.00 H new ATOM 0 HA SER A 3 -7.775 -2.188 -4.594 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.557 -2.198 -7.645 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.928 -3.606 -6.670 1.00 0.00 H new ATOM 0 HG SER A 3 -9.838 -2.577 -7.491 1.00 0.00 H new ATOM 40 N SER A 4 -4.995 -1.896 -6.376 1.00 0.00 N ATOM 41 CA SER A 4 -3.584 -2.292 -6.427 1.00 0.00 C ATOM 42 C SER A 4 -2.699 -1.099 -6.769 1.00 0.00 C ATOM 43 O SER A 4 -3.097 -0.221 -7.542 1.00 0.00 O ATOM 44 CB SER A 4 -3.366 -3.412 -7.453 1.00 0.00 C ATOM 45 OG SER A 4 -2.058 -3.953 -7.357 1.00 0.00 O ATOM 0 H SER A 4 -5.264 -1.215 -7.086 1.00 0.00 H new ATOM 0 HA SER A 4 -3.308 -2.663 -5.440 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.101 -4.201 -7.294 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.528 -3.023 -8.458 1.00 0.00 H new ATOM 0 HG SER A 4 -1.949 -4.665 -8.021 1.00 0.00 H new ATOM 51 N GLY A 5 -1.499 -1.082 -6.183 1.00 0.00 N ATOM 52 CA GLY A 5 -0.551 -0.005 -6.420 1.00 0.00 C ATOM 53 C GLY A 5 0.040 0.532 -5.134 1.00 0.00 C ATOM 54 O GLY A 5 0.129 -0.194 -4.138 1.00 0.00 O ATOM 0 H GLY A 5 -1.167 -1.803 -5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.252 -0.365 -7.064 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.049 0.804 -6.954 1.00 0.00 H new ATOM 58 N ILE A 6 0.444 1.803 -5.157 1.00 0.00 N ATOM 59 CA ILE A 6 1.031 2.452 -3.984 1.00 0.00 C ATOM 60 C ILE A 6 0.005 3.356 -3.309 1.00 0.00 C ATOM 61 O ILE A 6 -0.849 3.953 -3.973 1.00 0.00 O ATOM 62 CB ILE A 6 2.316 3.271 -4.347 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.411 2.366 -4.981 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.875 4.030 -3.128 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.761 1.099 -4.200 1.00 0.00 C ATOM 0 H ILE A 6 0.375 2.405 -5.978 1.00 0.00 H new ATOM 0 HA ILE A 6 1.328 1.664 -3.292 1.00 0.00 H new ATOM 0 HB ILE A 6 2.018 4.011 -5.090 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.083 2.076 -5.979 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.319 2.957 -5.103 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.766 4.585 -3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.122 4.724 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.134 3.319 -2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.534 0.545 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.127 1.371 -3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.872 0.476 -4.100 1.00 0.00 H new ATOM 77 N VAL A 7 0.109 3.442 -1.983 1.00 0.00 N ATOM 78 CA VAL A 7 -0.791 4.271 -1.183 1.00 0.00 C ATOM 79 C VAL A 7 -0.042 4.952 -0.042 1.00 0.00 C ATOM 80 O VAL A 7 0.839 4.351 0.578 1.00 0.00 O ATOM 81 CB VAL A 7 -2.000 3.472 -0.605 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.985 3.122 -1.710 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.566 2.203 0.140 1.00 0.00 C ATOM 0 H VAL A 7 0.813 2.944 -1.438 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.186 5.025 -1.864 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.488 4.121 0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.822 2.565 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.354 4.038 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.486 2.512 -2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.446 1.686 0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.027 1.546 -0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.916 2.474 0.972 1.00 0.00 H new ATOM 93 N ASP A 8 -0.398 6.209 0.217 1.00 0.00 N ATOM 94 CA ASP A 8 0.206 6.983 1.304 1.00 0.00 C ATOM 95 C ASP A 8 -0.634 6.823 2.578 1.00 0.00 C ATOM 96 O ASP A 8 -0.409 7.502 3.586 1.00 0.00 O ATOM 97 CB ASP A 8 0.313 8.464 0.911 1.00 0.00 C ATOM 98 CG ASP A 8 1.352 8.708 -0.169 1.00 0.00 C ATOM 99 OD1 ASP A 8 0.991 8.652 -1.364 1.00 0.00 O ATOM 100 OD2 ASP A 8 2.525 8.955 0.181 1.00 0.00 O ATOM 0 H ASP A 8 -1.106 6.717 -0.314 1.00 0.00 H new ATOM 0 HA ASP A 8 1.212 6.608 1.493 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.658 8.814 0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.566 9.053 1.793 1.00 0.00 H new ATOM 105 N ALA A 9 -1.597 5.887 2.508 1.00 0.00 N ATOM 106 CA ALA A 9 -2.517 5.599 3.614 1.00 0.00 C ATOM 107 C ALA A 9 -2.919 4.110 3.629 1.00 0.00 C ATOM 108 O ALA A 9 -2.220 3.269 3.057 1.00 0.00 O ATOM 109 CB ALA A 9 -3.749 6.504 3.512 1.00 0.00 C ATOM 0 H ALA A 9 -1.756 5.311 1.682 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.009 5.806 4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.429 6.287 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.439 7.548 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.256 6.322 2.565 1.00 0.00 H new ATOM 115 N CYS A 10 -4.052 3.801 4.291 1.00 0.00 N ATOM 116 CA CYS A 10 -4.576 2.434 4.411 1.00 0.00 C ATOM 117 C CYS A 10 -6.097 2.478 4.571 1.00 0.00 C ATOM 118 O CYS A 10 -6.812 1.642 4.013 1.00 0.00 O ATOM 119 CB CYS A 10 -3.942 1.695 5.604 1.00 0.00 C ATOM 120 SG CYS A 10 -4.587 0.008 5.876 1.00 0.00 S ATOM 0 H CYS A 10 -4.629 4.500 4.759 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.319 1.888 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.864 1.638 5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.104 2.283 6.508 1.00 0.00 H new ATOM 125 N SER A 11 -6.577 3.472 5.341 1.00 0.00 N ATOM 126 CA SER A 11 -8.013 3.670 5.581 1.00 0.00 C ATOM 127 C SER A 11 -8.691 4.303 4.360 1.00 0.00 C ATOM 128 O SER A 11 -9.905 4.174 4.179 1.00 0.00 O ATOM 129 CB SER A 11 -8.229 4.551 6.812 1.00 0.00 C ATOM 130 OG SER A 11 -7.663 3.960 7.969 1.00 0.00 O ATOM 0 H SER A 11 -5.982 4.155 5.810 1.00 0.00 H new ATOM 0 HA SER A 11 -8.463 2.693 5.758 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.782 5.531 6.645 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.296 4.710 6.966 1.00 0.00 H new ATOM 0 HG SER A 11 -7.813 4.544 8.742 1.00 0.00 H new ATOM 136 N GLU A 12 -7.883 4.985 3.534 1.00 0.00 N ATOM 137 CA GLU A 12 -8.365 5.630 2.308 1.00 0.00 C ATOM 138 C GLU A 12 -8.325 4.647 1.135 1.00 0.00 C ATOM 139 O GLU A 12 -9.094 4.783 0.178 1.00 0.00 O ATOM 140 CB GLU A 12 -7.522 6.867 1.980 1.00 0.00 C ATOM 141 CG GLU A 12 -7.778 8.049 2.905 1.00 0.00 C ATOM 142 CD GLU A 12 -6.930 9.256 2.555 1.00 0.00 C ATOM 143 OE1 GLU A 12 -5.809 9.371 3.094 1.00 0.00 O ATOM 144 OE2 GLU A 12 -7.385 10.087 1.741 1.00 0.00 O ATOM 0 H GLU A 12 -6.883 5.103 3.698 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.396 5.943 2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.467 6.600 2.031 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.724 7.171 0.953 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.832 8.323 2.856 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.574 7.752 3.934 1.00 0.00 H new ATOM 151 N CYS A 13 -7.416 3.660 1.223 1.00 0.00 N ATOM 152 CA CYS A 13 -7.267 2.625 0.189 1.00 0.00 C ATOM 153 C CYS A 13 -8.340 1.535 0.351 1.00 0.00 C ATOM 154 O CYS A 13 -9.075 1.530 1.344 1.00 0.00 O ATOM 155 CB CYS A 13 -5.868 2.001 0.269 1.00 0.00 C ATOM 156 SG CYS A 13 -5.442 0.974 -1.176 1.00 0.00 S ATOM 0 H CYS A 13 -6.770 3.559 2.006 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.395 3.092 -0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.130 2.797 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.803 1.391 1.170 1.00 0.00 H new ATOM 161 N CYS A 14 -8.426 0.613 -0.628 1.00 0.00 N ATOM 162 CA CYS A 14 -9.409 -0.488 -0.590 1.00 0.00 C ATOM 163 C CYS A 14 -9.139 -1.452 0.575 1.00 0.00 C ATOM 164 O CYS A 14 -10.047 -2.156 1.027 1.00 0.00 O ATOM 165 CB CYS A 14 -9.394 -1.270 -1.908 1.00 0.00 C ATOM 166 SG CYS A 14 -9.672 -0.262 -3.402 1.00 0.00 S ATOM 0 H CYS A 14 -7.827 0.609 -1.454 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.390 -0.036 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.433 -1.776 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.159 -2.045 -1.863 1.00 0.00 H new ATOM 171 N GLU A 15 -7.886 -1.469 1.044 1.00 0.00 N ATOM 172 CA GLU A 15 -7.471 -2.324 2.157 1.00 0.00 C ATOM 173 C GLU A 15 -7.334 -1.489 3.449 1.00 0.00 C ATOM 174 O GLU A 15 -6.269 -0.915 3.704 1.00 0.00 O ATOM 175 CB GLU A 15 -6.144 -3.030 1.822 1.00 0.00 C ATOM 176 CG GLU A 15 -6.264 -4.115 0.755 1.00 0.00 C ATOM 177 CD GLU A 15 -6.802 -5.427 1.300 1.00 0.00 C ATOM 178 OE1 GLU A 15 -6.025 -6.402 1.377 1.00 0.00 O ATOM 179 OE2 GLU A 15 -7.999 -5.477 1.654 1.00 0.00 O ATOM 0 H GLU A 15 -7.136 -0.892 0.663 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.233 -3.086 2.319 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.423 -2.284 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.742 -3.474 2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.920 -3.763 -0.041 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.285 -4.288 0.309 1.00 0.00 H new ATOM 186 N PRO A 16 -8.420 -1.381 4.284 1.00 0.00 N ATOM 187 CA PRO A 16 -8.390 -0.601 5.542 1.00 0.00 C ATOM 188 C PRO A 16 -7.595 -1.282 6.662 1.00 0.00 C ATOM 189 O PRO A 16 -6.948 -0.602 7.465 1.00 0.00 O ATOM 190 CB PRO A 16 -9.872 -0.485 5.944 1.00 0.00 C ATOM 191 CG PRO A 16 -10.659 -1.013 4.790 1.00 0.00 C ATOM 192 CD PRO A 16 -9.758 -1.975 4.076 1.00 0.00 C ATOM 0 HA PRO A 16 -7.893 0.357 5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.076 -1.058 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.138 0.551 6.155 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.567 -1.510 5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.969 -0.205 4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.825 -2.979 4.494 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.006 -2.053 3.018 1.00 0.00 H new ATOM 200 N ASP A 17 -7.653 -2.617 6.707 1.00 0.00 N ATOM 201 CA ASP A 17 -6.945 -3.395 7.729 1.00 0.00 C ATOM 202 C ASP A 17 -6.061 -4.476 7.104 1.00 0.00 C ATOM 203 O ASP A 17 -5.071 -4.897 7.710 1.00 0.00 O ATOM 204 CB ASP A 17 -7.944 -4.040 8.696 1.00 0.00 C ATOM 205 CG ASP A 17 -8.627 -3.027 9.594 1.00 0.00 C ATOM 206 OD1 ASP A 17 -8.095 -2.750 10.689 1.00 0.00 O ATOM 207 OD2 ASP A 17 -9.694 -2.509 9.201 1.00 0.00 O ATOM 0 H ASP A 17 -8.185 -3.183 6.045 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.302 -2.706 8.277 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.699 -4.580 8.125 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.425 -4.774 9.312 1.00 0.00 H new ATOM 212 N LYS A 18 -6.424 -4.915 5.893 1.00 0.00 N ATOM 213 CA LYS A 18 -5.675 -5.953 5.176 1.00 0.00 C ATOM 214 C LYS A 18 -4.623 -5.344 4.229 1.00 0.00 C ATOM 215 O LYS A 18 -4.200 -5.985 3.257 1.00 0.00 O ATOM 216 CB LYS A 18 -6.646 -6.855 4.398 1.00 0.00 C ATOM 217 CG LYS A 18 -7.439 -7.809 5.279 1.00 0.00 C ATOM 218 CD LYS A 18 -8.384 -8.674 4.455 1.00 0.00 C ATOM 219 CE LYS A 18 -9.186 -9.627 5.331 1.00 0.00 C ATOM 220 NZ LYS A 18 -8.352 -10.747 5.856 1.00 0.00 N ATOM 0 H LYS A 18 -7.237 -4.565 5.387 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.140 -6.553 5.912 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.341 -6.228 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.082 -7.434 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.753 -8.447 5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.011 -7.239 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.066 -8.035 3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.811 -9.246 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.617 -9.075 6.166 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.017 -10.034 4.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.939 -11.370 6.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.961 -11.291 5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.573 -10.362 6.427 1.00 0.00 H new ATOM 234 N CYS A 19 -4.182 -4.113 4.539 1.00 0.00 N ATOM 235 CA CYS A 19 -3.176 -3.413 3.730 1.00 0.00 C ATOM 236 C CYS A 19 -1.760 -3.812 4.154 1.00 0.00 C ATOM 237 O CYS A 19 -1.536 -4.177 5.312 1.00 0.00 O ATOM 238 CB CYS A 19 -3.354 -1.892 3.844 1.00 0.00 C ATOM 239 SG CYS A 19 -3.003 -1.206 5.500 1.00 0.00 S ATOM 0 H CYS A 19 -4.509 -3.583 5.347 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.319 -3.705 2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.700 -1.408 3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.378 -1.638 3.570 1.00 0.00 H new ATOM 244 N ILE A 20 -0.815 -3.738 3.210 1.00 0.00 N ATOM 245 CA ILE A 20 0.581 -4.093 3.482 1.00 0.00 C ATOM 246 C ILE A 20 1.404 -2.820 3.699 1.00 0.00 C ATOM 247 O ILE A 20 1.060 -1.755 3.182 1.00 0.00 O ATOM 248 CB ILE A 20 1.216 -4.952 2.339 1.00 0.00 C ATOM 249 CG1 ILE A 20 0.229 -6.001 1.799 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.483 -5.659 2.820 1.00 0.00 C ATOM 251 CD1 ILE A 20 -0.569 -5.530 0.601 1.00 0.00 C ATOM 0 H ILE A 20 -0.992 -3.436 2.252 1.00 0.00 H new ATOM 0 HA ILE A 20 0.591 -4.704 4.385 1.00 0.00 H new ATOM 0 HB ILE A 20 1.469 -4.262 1.534 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.782 -6.899 1.525 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.460 -6.282 2.595 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.903 -6.248 2.005 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.213 -4.917 3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.238 -6.316 3.654 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.242 -6.324 0.278 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.151 -4.650 0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.111 -5.277 -0.213 1.00 0.00 H new ATOM 263 N ILE A 21 2.494 -2.957 4.459 1.00 0.00 N ATOM 264 CA ILE A 21 3.384 -1.831 4.782 1.00 0.00 C ATOM 265 C ILE A 21 4.421 -1.617 3.667 1.00 0.00 C ATOM 266 O ILE A 21 4.564 -2.457 2.772 1.00 0.00 O ATOM 267 CB ILE A 21 4.117 -2.033 6.155 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.273 -2.860 7.140 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.459 -0.689 6.795 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.591 -4.340 7.120 1.00 0.00 C ATOM 0 H ILE A 21 2.786 -3.845 4.867 1.00 0.00 H new ATOM 0 HA ILE A 21 2.754 -0.945 4.864 1.00 0.00 H new ATOM 0 HB ILE A 21 5.036 -2.579 5.941 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.429 -2.477 8.149 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.218 -2.721 6.906 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.966 -0.857 7.745 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.113 -0.125 6.130 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.543 -0.125 6.968 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.957 -4.858 7.840 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.407 -4.738 6.122 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.638 -4.491 7.384 1.00 0.00 H new ATOM 282 N MET A 22 5.135 -0.479 3.740 1.00 0.00 N ATOM 283 CA MET A 22 6.170 -0.100 2.760 1.00 0.00 C ATOM 284 C MET A 22 7.234 -1.193 2.600 1.00 0.00 C ATOM 285 O MET A 22 7.968 -1.504 3.545 1.00 0.00 O ATOM 286 CB MET A 22 6.834 1.217 3.187 1.00 0.00 C ATOM 287 CG MET A 22 5.904 2.424 3.155 1.00 0.00 C ATOM 288 SD MET A 22 6.745 3.959 3.590 1.00 0.00 S ATOM 289 CE MET A 22 5.644 5.175 2.871 1.00 0.00 C ATOM 0 H MET A 22 5.010 0.207 4.484 1.00 0.00 H new ATOM 0 HA MET A 22 5.681 0.029 1.794 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.227 1.102 4.197 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.685 1.410 2.534 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.473 2.520 2.158 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.077 2.259 3.845 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.186 5.763 2.130 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.807 4.669 2.391 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.269 5.834 3.654 1.00 0.00 H new ATOM 299 N LEU A 23 7.295 -1.781 1.393 1.00 0.00 N ATOM 300 CA LEU A 23 8.247 -2.856 1.097 1.00 0.00 C ATOM 301 C LEU A 23 8.720 -2.853 -0.379 1.00 0.00 C ATOM 302 O LEU A 23 9.933 -2.841 -0.609 1.00 0.00 O ATOM 303 CB LEU A 23 7.634 -4.229 1.479 1.00 0.00 C ATOM 304 CG LEU A 23 8.112 -5.454 0.671 1.00 0.00 C ATOM 305 CD1 LEU A 23 9.415 -6.005 1.236 1.00 0.00 C ATOM 306 CD2 LEU A 23 7.038 -6.531 0.655 1.00 0.00 C ATOM 0 H LEU A 23 6.694 -1.527 0.609 1.00 0.00 H new ATOM 0 HA LEU A 23 9.135 -2.676 1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.845 -4.414 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.551 -4.157 1.378 1.00 0.00 H new ATOM 0 HG LEU A 23 8.298 -5.134 -0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.730 -6.868 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.185 -5.235 1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.263 -6.307 2.272 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.391 -7.388 0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.820 -6.843 1.676 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.132 -6.135 0.196 1.00 0.00 H new ATOM 318 N PRO A 24 7.803 -2.864 -1.412 1.00 0.00 N ATOM 319 CA PRO A 24 8.219 -2.914 -2.833 1.00 0.00 C ATOM 320 C PRO A 24 9.099 -1.734 -3.262 1.00 0.00 C ATOM 321 O PRO A 24 9.290 -0.784 -2.498 1.00 0.00 O ATOM 322 CB PRO A 24 6.894 -2.901 -3.608 1.00 0.00 C ATOM 323 CG PRO A 24 5.873 -3.357 -2.634 1.00 0.00 C ATOM 324 CD PRO A 24 6.320 -2.820 -1.308 1.00 0.00 C ATOM 0 HA PRO A 24 8.836 -3.793 -3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.665 -1.903 -3.981 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.937 -3.562 -4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.884 -2.981 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.806 -4.445 -2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.957 -1.806 -1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.955 -3.430 -0.482 1.00 0.00 H new ATOM 332 N THR A 25 9.640 -1.823 -4.499 1.00 0.00 N ATOM 333 CA THR A 25 10.530 -0.793 -5.103 1.00 0.00 C ATOM 334 C THR A 25 11.735 -0.453 -4.204 1.00 0.00 C ATOM 335 O THR A 25 11.851 -0.969 -3.089 1.00 0.00 O ATOM 336 CB THR A 25 9.769 0.515 -5.476 1.00 0.00 C ATOM 337 OG1 THR A 25 9.079 1.044 -4.339 1.00 0.00 O ATOM 338 CG2 THR A 25 8.778 0.272 -6.608 1.00 0.00 C ATOM 0 H THR A 25 9.472 -2.618 -5.115 1.00 0.00 H new ATOM 0 HA THR A 25 10.903 -1.245 -6.022 1.00 0.00 H new ATOM 0 HB THR A 25 10.511 1.240 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.432 0.634 -3.522 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.262 1.202 -6.846 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.312 -0.083 -7.489 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.050 -0.478 -6.299 1.00 0.00 H new ATOM 346 N TRP A 26 12.640 0.408 -4.707 1.00 0.00 N ATOM 347 CA TRP A 26 13.838 0.826 -3.949 1.00 0.00 C ATOM 348 C TRP A 26 13.471 1.636 -2.680 1.00 0.00 C ATOM 349 O TRP A 26 14.009 1.339 -1.610 1.00 0.00 O ATOM 350 CB TRP A 26 14.844 1.609 -4.831 1.00 0.00 C ATOM 351 CG TRP A 26 14.270 2.184 -6.103 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.783 1.482 -7.169 1.00 0.00 C ATOM 353 CD2 TRP A 26 14.142 3.571 -6.447 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.329 2.340 -8.131 1.00 0.00 N ATOM 355 CE2 TRP A 26 13.547 3.630 -7.721 1.00 0.00 C ATOM 356 CE3 TRP A 26 14.463 4.768 -5.798 1.00 0.00 C ATOM 357 CZ2 TRP A 26 13.269 4.835 -8.359 1.00 0.00 C ATOM 358 CZ3 TRP A 26 14.188 5.965 -6.433 1.00 0.00 C ATOM 359 CH2 TRP A 26 13.596 5.991 -7.702 1.00 0.00 C ATOM 0 H TRP A 26 12.566 0.828 -5.634 1.00 0.00 H new ATOM 0 HA TRP A 26 14.329 -0.092 -3.625 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.264 2.423 -4.240 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.669 0.945 -5.091 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.760 0.405 -7.241 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.897 2.065 -9.013 1.00 0.00 H new ATOM 0 HE3 TRP A 26 14.918 4.757 -4.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.812 4.858 -9.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 14.434 6.895 -5.942 1.00 0.00 H new ATOM 0 HH2 TRP A 26 13.393 6.942 -8.172 1.00 0.00 H new ATOM 370 N PRO A 27 12.563 2.668 -2.756 1.00 0.00 N ATOM 371 CA PRO A 27 12.159 3.448 -1.575 1.00 0.00 C ATOM 372 C PRO A 27 10.984 2.786 -0.821 1.00 0.00 C ATOM 373 O PRO A 27 10.347 1.882 -1.374 1.00 0.00 O ATOM 374 CB PRO A 27 11.719 4.801 -2.167 1.00 0.00 C ATOM 375 CG PRO A 27 11.791 4.663 -3.660 1.00 0.00 C ATOM 376 CD PRO A 27 11.882 3.193 -3.957 1.00 0.00 C ATOM 0 HA PRO A 27 12.965 3.532 -0.846 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.707 5.051 -1.850 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.369 5.605 -1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.910 5.099 -4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.658 5.192 -4.056 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.898 2.745 -4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.452 2.997 -4.865 1.00 0.00 H new ATOM 384 N PRO A 28 10.662 3.209 0.445 1.00 0.00 N ATOM 385 CA PRO A 28 9.544 2.624 1.211 1.00 0.00 C ATOM 386 C PRO A 28 8.176 3.109 0.710 1.00 0.00 C ATOM 387 O PRO A 28 7.870 4.306 0.769 1.00 0.00 O ATOM 388 CB PRO A 28 9.796 3.098 2.657 1.00 0.00 C ATOM 389 CG PRO A 28 11.124 3.787 2.647 1.00 0.00 C ATOM 390 CD PRO A 28 11.342 4.256 1.239 1.00 0.00 C ATOM 0 HA PRO A 28 9.512 1.539 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.009 3.776 2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.801 2.255 3.348 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.132 4.626 3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.917 3.107 2.958 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.908 5.241 1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.402 4.327 0.994 1.00 0.00 H new ATOM 398 N ARG A 29 7.366 2.165 0.201 1.00 0.00 N ATOM 399 CA ARG A 29 6.029 2.475 -0.331 1.00 0.00 C ATOM 400 C ARG A 29 5.023 1.366 0.005 1.00 0.00 C ATOM 401 O ARG A 29 5.326 0.179 -0.143 1.00 0.00 O ATOM 402 CB ARG A 29 6.093 2.678 -1.855 1.00 0.00 C ATOM 403 CG ARG A 29 6.830 3.944 -2.278 1.00 0.00 C ATOM 404 CD ARG A 29 6.991 4.024 -3.787 1.00 0.00 C ATOM 405 NE ARG A 29 7.853 5.141 -4.188 1.00 0.00 N ATOM 406 CZ ARG A 29 8.119 5.483 -5.458 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.596 4.804 -6.478 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.914 6.515 -5.705 1.00 0.00 N ATOM 0 H ARG A 29 7.616 1.178 0.147 1.00 0.00 H new ATOM 0 HA ARG A 29 5.690 3.397 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.583 1.816 -2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.078 2.711 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.284 4.818 -1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.812 3.968 -1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.413 3.089 -4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.011 4.137 -4.251 1.00 0.00 H new ATOM 0 HE ARG A 29 8.281 5.698 -3.448 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.982 4.009 -6.300 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.810 5.079 -7.437 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.319 7.043 -4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.121 6.781 -6.668 1.00 0.00 H new ATOM 422 N TYR A 30 3.822 1.775 0.458 1.00 0.00 N ATOM 423 CA TYR A 30 2.729 0.846 0.824 1.00 0.00 C ATOM 424 C TYR A 30 2.113 0.179 -0.418 1.00 0.00 C ATOM 425 O TYR A 30 2.318 0.647 -1.541 1.00 0.00 O ATOM 426 CB TYR A 30 1.622 1.607 1.565 1.00 0.00 C ATOM 427 CG TYR A 30 1.919 1.911 3.015 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.537 1.032 4.018 1.00 0.00 C ATOM 429 CD2 TYR A 30 2.562 3.086 3.382 1.00 0.00 C ATOM 430 CE1 TYR A 30 1.789 1.310 5.346 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.821 3.371 4.710 1.00 0.00 C ATOM 432 CZ TYR A 30 2.431 2.480 5.687 1.00 0.00 C ATOM 433 OH TYR A 30 2.685 2.762 7.010 1.00 0.00 O ATOM 0 H TYR A 30 3.580 2.758 0.581 1.00 0.00 H new ATOM 0 HA TYR A 30 3.158 0.074 1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.435 2.546 1.043 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.703 1.024 1.512 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.033 0.114 3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.864 3.788 2.619 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.485 0.614 6.114 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.326 4.287 4.980 1.00 0.00 H new ATOM 0 HH TYR A 30 3.145 3.625 7.078 1.00 0.00 H new ATOM 443 N VAL A 31 1.357 -0.911 -0.200 1.00 0.00 N ATOM 444 CA VAL A 31 0.697 -1.637 -1.295 1.00 0.00 C ATOM 445 C VAL A 31 -0.665 -2.160 -0.851 1.00 0.00 C ATOM 446 O VAL A 31 -0.860 -2.487 0.324 1.00 0.00 O ATOM 447 CB VAL A 31 1.525 -2.835 -1.846 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.800 -2.649 -3.330 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.832 -3.044 -1.088 1.00 0.00 C ATOM 0 H VAL A 31 1.189 -1.307 0.725 1.00 0.00 H new ATOM 0 HA VAL A 31 0.594 -0.908 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 31 0.924 -3.732 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.380 -3.494 -3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.855 -2.591 -3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.362 -1.728 -3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.368 -3.892 -1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.447 -2.148 -1.169 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.616 -3.242 -0.038 1.00 0.00 H new ATOM 459 N CYS A 32 -1.601 -2.230 -1.803 1.00 0.00 N ATOM 460 CA CYS A 32 -2.954 -2.719 -1.537 1.00 0.00 C ATOM 461 C CYS A 32 -3.265 -3.936 -2.407 1.00 0.00 C ATOM 462 O CYS A 32 -3.099 -3.892 -3.630 1.00 0.00 O ATOM 463 CB CYS A 32 -3.982 -1.612 -1.792 1.00 0.00 C ATOM 464 SG CYS A 32 -4.049 -0.335 -0.489 1.00 0.00 S ATOM 0 H CYS A 32 -1.442 -1.951 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.011 -3.016 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.753 -1.132 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.969 -2.064 -1.892 1.00 0.00 H new ATOM 469 N SER A 33 -3.714 -5.018 -1.762 1.00 0.00 N ATOM 470 CA SER A 33 -4.047 -6.265 -2.460 1.00 0.00 C ATOM 471 C SER A 33 -5.561 -6.441 -2.609 1.00 0.00 C ATOM 472 O SER A 33 -6.049 -7.534 -2.915 1.00 0.00 O ATOM 473 CB SER A 33 -3.443 -7.448 -1.706 1.00 0.00 C ATOM 474 OG SER A 33 -3.496 -8.636 -2.477 1.00 0.00 O ATOM 0 H SER A 33 -3.856 -5.055 -0.753 1.00 0.00 H new ATOM 0 HA SER A 33 -3.625 -6.219 -3.464 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.407 -7.226 -1.448 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.980 -7.596 -0.769 1.00 0.00 H new ATOM 0 HG SER A 33 -4.373 -8.707 -2.909 1.00 0.00 H new ATOM 480 N VAL A 34 -6.276 -5.331 -2.403 1.00 0.00 N ATOM 481 CA VAL A 34 -7.756 -5.238 -2.490 1.00 0.00 C ATOM 482 C VAL A 34 -8.483 -6.328 -1.659 1.00 0.00 C ATOM 483 O VAL A 34 -9.150 -5.960 -0.669 1.00 0.00 O ATOM 484 CB VAL A 34 -8.264 -5.178 -3.983 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.156 -6.511 -4.727 1.00 0.00 C ATOM 486 CG2 VAL A 34 -9.690 -4.637 -4.059 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.374 -7.524 -2.001 1.00 0.00 O ATOM 0 H VAL A 34 -5.839 -4.441 -2.164 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.025 -4.287 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.591 -4.488 -4.493 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.524 -6.390 -5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.114 -6.830 -4.753 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.753 -7.264 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.013 -4.607 -5.100 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.356 -5.286 -3.491 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.720 -3.631 -3.641 1.00 0.00 H new