USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 12 ASN : amide:sc= -5.78! C(o=-8.8!,f=-9.6!) USER MOD Set 1.2: A 30 THR OG1 : rot 80:sc= -2.97! USER MOD Single : A 2 THR OG1 : rot 172:sc= 1.51 USER MOD Single : A 6 SER OG : rot -126:sc= 0.132 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.127 K(o=-0.13,f=-0.83) USER MOD Single : A 21 THR OG1 : rot 118:sc= 0.673 USER MOD Single : A 28 THR OG1 : rot 108:sc= 0.973 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.832 K(o=-0.83,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.649 -2.671 3.052 1.00 0.00 N ATOM 2 C THR A 1 -5.333 -3.210 2.344 1.00 0.00 C ATOM 3 O THR A 1 -5.515 -3.678 1.238 1.00 0.00 O ATOM 4 CB THR A 1 -6.770 -4.820 3.646 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.437 -4.970 4.890 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.513 -5.693 3.633 1.00 0.00 C ATOM 16 N THR A 2 -4.233 -2.570 2.636 1.00 0.00 N ATOM 17 CA THR A 2 -3.171 -2.402 1.602 1.00 0.00 C ATOM 18 C THR A 2 -2.223 -3.605 1.631 1.00 0.00 C ATOM 19 O THR A 2 -2.131 -4.305 2.621 1.00 0.00 O ATOM 20 CB THR A 2 -2.434 -1.124 1.998 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.228 0.003 1.650 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.096 -1.054 1.263 1.00 0.00 C ATOM 0 H THR A 2 -4.024 -2.157 3.545 1.00 0.00 H new ATOM 0 HA THR A 2 -3.576 -2.338 0.592 1.00 0.00 H new ATOM 0 HB THR A 2 -2.254 -1.126 3.073 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.824 0.815 2.022 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.572 -0.141 1.547 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.489 -1.919 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.272 -1.052 0.187 1.00 0.00 H new ATOM 30 N CYS A 3 -1.525 -3.860 0.558 1.00 0.00 N ATOM 31 CA CYS A 3 -0.599 -5.031 0.545 1.00 0.00 C ATOM 32 C CYS A 3 0.525 -4.834 -0.478 1.00 0.00 C ATOM 33 O CYS A 3 0.300 -4.860 -1.673 1.00 0.00 O ATOM 34 CB CYS A 3 -1.477 -6.214 0.142 1.00 0.00 C ATOM 35 SG CYS A 3 -1.491 -7.446 1.468 1.00 0.00 S ATOM 0 H CYS A 3 -1.554 -3.315 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.116 -5.176 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.492 -5.873 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.101 -6.661 -0.778 1.00 0.00 H new ATOM 40 N CYS A 4 1.736 -4.656 -0.020 1.00 0.00 N ATOM 41 CA CYS A 4 2.874 -4.479 -0.967 1.00 0.00 C ATOM 42 C CYS A 4 3.825 -5.676 -0.852 1.00 0.00 C ATOM 43 O CYS A 4 3.928 -6.287 0.193 1.00 0.00 O ATOM 44 CB CYS A 4 3.563 -3.185 -0.531 1.00 0.00 C ATOM 45 SG CYS A 4 3.448 -1.968 -1.868 1.00 0.00 S ATOM 0 H CYS A 4 1.985 -4.626 0.969 1.00 0.00 H new ATOM 0 HA CYS A 4 2.553 -4.423 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.094 -2.796 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.608 -3.379 -0.289 1.00 0.00 H new ATOM 50 N PRO A 5 4.476 -5.986 -1.941 1.00 0.00 N ATOM 51 CA PRO A 5 5.412 -7.138 -1.971 1.00 0.00 C ATOM 52 C PRO A 5 6.764 -6.799 -1.327 1.00 0.00 C ATOM 53 O PRO A 5 7.782 -7.340 -1.709 1.00 0.00 O ATOM 54 CB PRO A 5 5.593 -7.404 -3.461 1.00 0.00 C ATOM 55 CG PRO A 5 5.307 -6.100 -4.137 1.00 0.00 C ATOM 56 CD PRO A 5 4.395 -5.304 -3.236 1.00 0.00 C ATOM 0 HA PRO A 5 5.029 -7.992 -1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.605 -7.745 -3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.913 -8.183 -3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.232 -5.555 -4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.836 -6.267 -5.106 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.719 -4.266 -3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.373 -5.292 -3.615 1.00 0.00 H new ATOM 64 N SER A 6 6.799 -5.928 -0.353 1.00 0.00 N ATOM 65 CA SER A 6 8.111 -5.605 0.281 1.00 0.00 C ATOM 66 C SER A 6 7.934 -4.603 1.423 1.00 0.00 C ATOM 67 O SER A 6 6.991 -3.839 1.455 1.00 0.00 O ATOM 68 CB SER A 6 8.954 -4.996 -0.835 1.00 0.00 C ATOM 69 OG SER A 6 10.052 -4.297 -0.264 1.00 0.00 O ATOM 0 H SER A 6 5.991 -5.434 0.026 1.00 0.00 H new ATOM 0 HA SER A 6 8.578 -6.490 0.714 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.314 -5.778 -1.503 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.348 -4.317 -1.435 1.00 0.00 H new ATOM 0 HG SER A 6 10.066 -3.377 -0.602 1.00 0.00 H new ATOM 75 N ILE A 7 8.847 -4.599 2.356 1.00 0.00 N ATOM 76 CA ILE A 7 8.748 -3.644 3.495 1.00 0.00 C ATOM 77 C ILE A 7 8.899 -2.209 2.983 1.00 0.00 C ATOM 78 O ILE A 7 8.418 -1.270 3.585 1.00 0.00 O ATOM 79 CB ILE A 7 9.909 -4.012 4.421 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.650 -5.388 5.042 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.028 -2.966 5.531 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.658 -5.643 6.164 1.00 0.00 C ATOM 0 H ILE A 7 9.658 -5.217 2.378 1.00 0.00 H new ATOM 0 HA ILE A 7 7.788 -3.702 4.008 1.00 0.00 H new ATOM 0 HB ILE A 7 10.836 -4.040 3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.634 -5.436 5.434 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.734 -6.163 4.281 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.855 -3.228 6.191 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.212 -1.987 5.090 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.102 -2.937 6.105 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.472 -6.623 6.605 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.669 -5.614 5.758 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.552 -4.875 6.930 1.00 0.00 H new ATOM 94 N VAL A 8 9.562 -2.037 1.870 1.00 0.00 N ATOM 95 CA VAL A 8 9.743 -0.667 1.310 1.00 0.00 C ATOM 96 C VAL A 8 8.483 -0.244 0.552 1.00 0.00 C ATOM 97 O VAL A 8 7.905 0.792 0.819 1.00 0.00 O ATOM 98 CB VAL A 8 10.933 -0.781 0.358 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.458 0.617 0.023 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.044 -1.593 1.027 1.00 0.00 C ATOM 0 H VAL A 8 9.986 -2.787 1.325 1.00 0.00 H new ATOM 0 HA VAL A 8 9.916 0.080 2.084 1.00 0.00 H new ATOM 0 HB VAL A 8 10.617 -1.279 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.307 0.534 -0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.668 1.198 -0.453 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.774 1.116 0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.893 -1.675 0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.358 -1.094 1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.673 -2.590 1.266 1.00 0.00 H new ATOM 110 N ALA A 9 8.048 -1.042 -0.383 1.00 0.00 N ATOM 111 CA ALA A 9 6.818 -0.688 -1.147 1.00 0.00 C ATOM 112 C ALA A 9 5.674 -0.415 -0.173 1.00 0.00 C ATOM 113 O ALA A 9 4.979 0.575 -0.271 1.00 0.00 O ATOM 114 CB ALA A 9 6.508 -1.920 -1.997 1.00 0.00 C ATOM 0 H ALA A 9 8.489 -1.922 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 9 6.949 0.204 -1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.612 -1.737 -2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.348 -2.124 -2.661 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.343 -2.779 -1.346 1.00 0.00 H new ATOM 120 N ARG A 10 5.482 -1.291 0.772 1.00 0.00 N ATOM 121 CA ARG A 10 4.394 -1.097 1.765 1.00 0.00 C ATOM 122 C ARG A 10 4.723 0.094 2.669 1.00 0.00 C ATOM 123 O ARG A 10 3.846 0.756 3.191 1.00 0.00 O ATOM 124 CB ARG A 10 4.355 -2.405 2.560 1.00 0.00 C ATOM 125 CG ARG A 10 5.530 -2.465 3.540 1.00 0.00 C ATOM 126 CD ARG A 10 5.031 -2.172 4.957 1.00 0.00 C ATOM 127 NE ARG A 10 4.190 -3.348 5.319 1.00 0.00 N ATOM 128 CZ ARG A 10 3.590 -3.391 6.478 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.678 -2.506 6.774 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.901 -4.319 7.341 1.00 0.00 N ATOM 0 H ARG A 10 6.036 -2.138 0.899 1.00 0.00 H new ATOM 0 HA ARG A 10 3.430 -0.881 1.304 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.414 -2.480 3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.397 -3.254 1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.997 -3.449 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.292 -1.740 3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.862 -2.052 5.652 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.453 -1.248 4.989 1.00 0.00 H new ATOM 0 HE ARG A 10 4.083 -4.120 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.434 -1.780 6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.209 -2.540 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.613 -5.012 7.111 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.432 -4.352 8.246 1.00 0.00 H new ATOM 144 N SER A 11 5.984 0.380 2.843 1.00 0.00 N ATOM 145 CA SER A 11 6.375 1.537 3.694 1.00 0.00 C ATOM 146 C SER A 11 6.103 2.832 2.934 1.00 0.00 C ATOM 147 O SER A 11 5.544 3.772 3.461 1.00 0.00 O ATOM 148 CB SER A 11 7.873 1.362 3.943 1.00 0.00 C ATOM 149 OG SER A 11 8.453 2.631 4.219 1.00 0.00 O ATOM 0 H SER A 11 6.760 -0.138 2.432 1.00 0.00 H new ATOM 0 HA SER A 11 5.819 1.582 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.038 0.684 4.780 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.349 0.913 3.071 1.00 0.00 H new ATOM 0 HG SER A 11 9.414 2.523 4.381 1.00 0.00 H new ATOM 155 N ASN A 12 6.481 2.877 1.687 1.00 0.00 N ATOM 156 CA ASN A 12 6.229 4.102 0.879 1.00 0.00 C ATOM 157 C ASN A 12 4.752 4.474 0.989 1.00 0.00 C ATOM 158 O ASN A 12 4.400 5.608 1.252 1.00 0.00 O ATOM 159 CB ASN A 12 6.563 3.723 -0.565 1.00 0.00 C ATOM 160 CG ASN A 12 7.875 2.942 -0.622 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.740 3.116 0.213 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.057 2.079 -1.584 1.00 0.00 N ATOM 0 H ASN A 12 6.953 2.119 1.193 1.00 0.00 H new ATOM 0 HA ASN A 12 6.824 4.951 1.217 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.757 3.122 -0.986 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.642 4.623 -1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.927 1.549 -1.636 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.329 1.935 -2.284 1.00 0.00 H new ATOM 169 N PHE A 13 3.887 3.516 0.794 1.00 0.00 N ATOM 170 CA PHE A 13 2.427 3.793 0.892 1.00 0.00 C ATOM 171 C PHE A 13 2.120 4.468 2.233 1.00 0.00 C ATOM 172 O PHE A 13 1.342 5.398 2.313 1.00 0.00 O ATOM 173 CB PHE A 13 1.766 2.410 0.800 1.00 0.00 C ATOM 174 CG PHE A 13 0.447 2.413 1.536 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.246 1.544 2.613 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.567 3.293 1.146 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.973 1.554 3.301 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.785 3.303 1.832 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.988 2.434 2.910 1.00 0.00 C ATOM 0 H PHE A 13 4.130 2.551 0.570 1.00 0.00 H new ATOM 0 HA PHE A 13 2.064 4.464 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.607 2.143 -0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.426 1.654 1.225 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.031 0.866 2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.409 3.965 0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.130 0.883 4.133 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.569 3.981 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.929 2.443 3.440 1.00 0.00 H new ATOM 189 N ASN A 14 2.736 4.006 3.284 1.00 0.00 N ATOM 190 CA ASN A 14 2.490 4.618 4.621 1.00 0.00 C ATOM 191 C ASN A 14 3.210 5.962 4.707 1.00 0.00 C ATOM 192 O ASN A 14 2.989 6.746 5.609 1.00 0.00 O ATOM 193 CB ASN A 14 3.076 3.628 5.628 1.00 0.00 C ATOM 194 CG ASN A 14 2.007 2.606 6.019 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.863 2.957 6.228 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.333 1.347 6.128 1.00 0.00 N ATOM 0 H ASN A 14 3.399 3.231 3.276 1.00 0.00 H new ATOM 0 HA ASN A 14 1.432 4.803 4.810 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.939 3.121 5.196 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.428 4.158 6.513 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.627 0.658 6.389 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.293 1.052 5.953 1.00 0.00 H new ATOM 203 N VAL A 15 4.072 6.228 3.768 1.00 0.00 N ATOM 204 CA VAL A 15 4.818 7.511 3.774 1.00 0.00 C ATOM 205 C VAL A 15 4.075 8.542 2.913 1.00 0.00 C ATOM 206 O VAL A 15 4.231 9.735 3.077 1.00 0.00 O ATOM 207 CB VAL A 15 6.190 7.136 3.188 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.510 7.959 1.933 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.259 7.387 4.245 1.00 0.00 C ATOM 0 H VAL A 15 4.292 5.605 2.991 1.00 0.00 H new ATOM 0 HA VAL A 15 4.917 7.966 4.760 1.00 0.00 H new ATOM 0 HB VAL A 15 6.170 6.084 2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.486 7.668 1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.749 7.776 1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.522 9.019 2.186 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.237 7.125 3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.252 8.440 4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.053 6.776 5.123 1.00 0.00 H new ATOM 219 N CYS A 16 3.274 8.079 1.996 1.00 0.00 N ATOM 220 CA CYS A 16 2.521 9.015 1.115 1.00 0.00 C ATOM 221 C CYS A 16 1.164 9.365 1.744 1.00 0.00 C ATOM 222 O CYS A 16 0.530 10.330 1.368 1.00 0.00 O ATOM 223 CB CYS A 16 2.340 8.243 -0.195 1.00 0.00 C ATOM 224 SG CYS A 16 1.001 8.974 -1.170 1.00 0.00 S ATOM 0 H CYS A 16 3.107 7.089 1.817 1.00 0.00 H new ATOM 0 HA CYS A 16 3.040 9.961 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.268 8.260 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.116 7.198 0.018 1.00 0.00 H new ATOM 229 N ARG A 17 0.716 8.594 2.698 1.00 0.00 N ATOM 230 CA ARG A 17 -0.592 8.894 3.343 1.00 0.00 C ATOM 231 C ARG A 17 -0.370 9.722 4.610 1.00 0.00 C ATOM 232 O ARG A 17 -1.299 10.069 5.312 1.00 0.00 O ATOM 233 CB ARG A 17 -1.180 7.529 3.694 1.00 0.00 C ATOM 234 CG ARG A 17 -2.511 7.719 4.422 1.00 0.00 C ATOM 235 CD ARG A 17 -3.412 6.513 4.155 1.00 0.00 C ATOM 236 NE ARG A 17 -4.700 6.840 4.825 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.636 5.934 4.920 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.691 4.961 4.053 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.514 6.000 5.884 1.00 0.00 N ATOM 0 H ARG A 17 1.199 7.771 3.057 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.254 9.468 2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.329 6.942 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.485 6.973 4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.340 7.829 5.493 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.997 8.633 4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.552 6.354 3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.978 5.599 4.559 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.852 7.772 5.210 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.003 4.908 3.302 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.422 4.253 4.127 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.469 6.759 6.563 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.245 5.292 5.958 1.00 0.00 H new ATOM 253 N LEU A 18 0.859 10.038 4.903 1.00 0.00 N ATOM 254 CA LEU A 18 1.163 10.839 6.111 1.00 0.00 C ATOM 255 C LEU A 18 0.378 12.158 6.107 1.00 0.00 C ATOM 256 O LEU A 18 -0.175 12.547 7.115 1.00 0.00 O ATOM 257 CB LEU A 18 2.661 11.099 6.008 1.00 0.00 C ATOM 258 CG LEU A 18 3.362 10.549 7.247 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.878 10.655 7.067 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.939 11.359 8.476 1.00 0.00 C ATOM 0 H LEU A 18 1.672 9.771 4.348 1.00 0.00 H new ATOM 0 HA LEU A 18 0.886 10.330 7.034 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.062 10.626 5.111 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.849 12.169 5.916 1.00 0.00 H new ATOM 0 HG LEU A 18 3.084 9.504 7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.378 10.262 7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.182 10.079 6.193 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.156 11.700 6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.440 10.966 9.361 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.216 12.404 8.336 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.859 11.284 8.607 1.00 0.00 H new ATOM 272 N PRO A 19 0.359 12.809 4.971 1.00 0.00 N ATOM 273 CA PRO A 19 -0.361 14.099 4.854 1.00 0.00 C ATOM 274 C PRO A 19 -1.872 13.873 4.759 1.00 0.00 C ATOM 275 O PRO A 19 -2.659 14.746 5.070 1.00 0.00 O ATOM 276 CB PRO A 19 0.186 14.702 3.564 1.00 0.00 C ATOM 277 CG PRO A 19 0.660 13.538 2.753 1.00 0.00 C ATOM 278 CD PRO A 19 0.997 12.418 3.707 1.00 0.00 C ATOM 0 HA PRO A 19 -0.212 14.748 5.717 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.584 15.262 3.034 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.001 15.396 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.111 13.222 2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.534 13.814 2.164 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.615 11.462 3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.075 12.307 3.824 1.00 0.00 H new ATOM 286 N GLY A 20 -2.288 12.710 4.339 1.00 0.00 N ATOM 287 CA GLY A 20 -3.749 12.441 4.235 1.00 0.00 C ATOM 288 C GLY A 20 -4.082 11.899 2.845 1.00 0.00 C ATOM 289 O GLY A 20 -5.227 11.869 2.441 1.00 0.00 O ATOM 0 H GLY A 20 -1.682 11.937 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.050 11.722 4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.310 13.357 4.422 1.00 0.00 H new ATOM 293 N THR A 21 -3.097 11.471 2.104 1.00 0.00 N ATOM 294 CA THR A 21 -3.359 10.939 0.760 1.00 0.00 C ATOM 295 C THR A 21 -4.176 9.663 0.849 1.00 0.00 C ATOM 296 O THR A 21 -4.000 8.860 1.744 1.00 0.00 O ATOM 297 CB THR A 21 -1.990 10.604 0.187 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.099 11.689 0.402 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.124 10.327 -1.311 1.00 0.00 C ATOM 0 H THR A 21 -2.116 11.472 2.385 1.00 0.00 H new ATOM 0 HA THR A 21 -3.911 11.654 0.150 1.00 0.00 H new ATOM 0 HB THR A 21 -1.593 9.719 0.685 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.355 11.394 0.967 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.145 10.087 -1.726 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.800 9.486 -1.467 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.522 11.210 -1.810 1.00 0.00 H new ATOM 307 N PRO A 22 -5.015 9.511 -0.115 1.00 0.00 N ATOM 308 CA PRO A 22 -5.852 8.312 -0.205 1.00 0.00 C ATOM 309 C PRO A 22 -4.992 7.152 -0.678 1.00 0.00 C ATOM 310 O PRO A 22 -4.419 7.188 -1.750 1.00 0.00 O ATOM 311 CB PRO A 22 -6.905 8.680 -1.237 1.00 0.00 C ATOM 312 CG PRO A 22 -6.276 9.755 -2.069 1.00 0.00 C ATOM 313 CD PRO A 22 -5.256 10.448 -1.200 1.00 0.00 C ATOM 0 HA PRO A 22 -6.304 8.010 0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.178 7.818 -1.846 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.818 9.035 -0.759 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.803 9.330 -2.954 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.029 10.462 -2.418 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.341 10.661 -1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.632 11.401 -0.827 1.00 0.00 H new ATOM 321 N GLU A 23 -4.890 6.141 0.128 1.00 0.00 N ATOM 322 CA GLU A 23 -4.062 4.950 -0.233 1.00 0.00 C ATOM 323 C GLU A 23 -4.148 4.672 -1.736 1.00 0.00 C ATOM 324 O GLU A 23 -3.230 4.148 -2.333 1.00 0.00 O ATOM 325 CB GLU A 23 -4.673 3.797 0.562 1.00 0.00 C ATOM 326 CG GLU A 23 -6.038 3.435 -0.024 1.00 0.00 C ATOM 327 CD GLU A 23 -6.902 2.784 1.059 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.549 1.703 1.500 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.901 3.380 1.430 1.00 0.00 O ATOM 0 H GLU A 23 -5.349 6.082 1.037 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.007 5.096 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.012 2.931 0.532 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.779 4.080 1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.530 4.329 -0.408 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.915 2.753 -0.865 1.00 0.00 H new ATOM 336 N ALA A 24 -5.237 5.034 -2.357 1.00 0.00 N ATOM 337 CA ALA A 24 -5.366 4.805 -3.820 1.00 0.00 C ATOM 338 C ALA A 24 -4.227 5.518 -4.553 1.00 0.00 C ATOM 339 O ALA A 24 -3.660 4.996 -5.492 1.00 0.00 O ATOM 340 CB ALA A 24 -6.715 5.417 -4.201 1.00 0.00 C ATOM 0 H ALA A 24 -6.041 5.478 -1.913 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.313 3.749 -4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.884 5.288 -5.270 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.510 4.920 -3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.713 6.480 -3.960 1.00 0.00 H new ATOM 346 N LEU A 25 -3.885 6.708 -4.133 1.00 0.00 N ATOM 347 CA LEU A 25 -2.788 7.446 -4.810 1.00 0.00 C ATOM 348 C LEU A 25 -1.424 6.924 -4.339 1.00 0.00 C ATOM 349 O LEU A 25 -0.466 6.897 -5.088 1.00 0.00 O ATOM 350 CB LEU A 25 -2.990 8.895 -4.375 1.00 0.00 C ATOM 351 CG LEU A 25 -3.190 9.783 -5.605 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.430 10.656 -5.405 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.964 10.676 -5.797 1.00 0.00 C ATOM 0 H LEU A 25 -4.320 7.197 -3.351 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.807 7.330 -5.894 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.856 8.969 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.126 9.237 -3.805 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.323 9.157 -6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.574 11.289 -6.280 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.305 10.020 -5.269 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.296 11.282 -4.523 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.108 11.308 -6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.829 11.303 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.080 10.055 -5.939 1.00 0.00 H new ATOM 365 N CYS A 26 -1.329 6.517 -3.102 1.00 0.00 N ATOM 366 CA CYS A 26 -0.025 6.009 -2.578 1.00 0.00 C ATOM 367 C CYS A 26 0.177 4.534 -2.935 1.00 0.00 C ATOM 368 O CYS A 26 1.281 4.027 -2.900 1.00 0.00 O ATOM 369 CB CYS A 26 -0.121 6.173 -1.063 1.00 0.00 C ATOM 370 SG CYS A 26 -0.612 7.866 -0.672 1.00 0.00 S ATOM 0 H CYS A 26 -2.097 6.514 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 26 0.818 6.551 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.847 5.469 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.839 5.945 -0.600 1.00 0.00 H new ATOM 375 N ALA A 27 -0.869 3.840 -3.287 1.00 0.00 N ATOM 376 CA ALA A 27 -0.705 2.402 -3.641 1.00 0.00 C ATOM 377 C ALA A 27 -0.697 2.245 -5.150 1.00 0.00 C ATOM 378 O ALA A 27 -0.353 1.213 -5.690 1.00 0.00 O ATOM 379 CB ALA A 27 -1.906 1.689 -3.019 1.00 0.00 C ATOM 0 H ALA A 27 -1.821 4.201 -3.345 1.00 0.00 H new ATOM 0 HA ALA A 27 0.232 1.986 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.851 0.623 -3.240 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.897 1.837 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.827 2.098 -3.434 1.00 0.00 H new ATOM 385 N THR A 28 -1.057 3.279 -5.824 1.00 0.00 N ATOM 386 CA THR A 28 -1.070 3.246 -7.304 1.00 0.00 C ATOM 387 C THR A 28 0.263 3.783 -7.829 1.00 0.00 C ATOM 388 O THR A 28 0.697 3.453 -8.913 1.00 0.00 O ATOM 389 CB THR A 28 -2.225 4.166 -7.698 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.451 3.453 -7.611 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.016 4.659 -9.122 1.00 0.00 C ATOM 0 H THR A 28 -1.349 4.165 -5.411 1.00 0.00 H new ATOM 0 HA THR A 28 -1.198 2.244 -7.714 1.00 0.00 H new ATOM 0 HB THR A 28 -2.258 5.020 -7.022 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.957 3.766 -6.833 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.839 5.315 -9.404 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.077 5.209 -9.183 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.982 3.807 -9.801 1.00 0.00 H new ATOM 399 N TYR A 29 0.916 4.606 -7.055 1.00 0.00 N ATOM 400 CA TYR A 29 2.224 5.161 -7.495 1.00 0.00 C ATOM 401 C TYR A 29 3.351 4.347 -6.870 1.00 0.00 C ATOM 402 O TYR A 29 4.424 4.218 -7.425 1.00 0.00 O ATOM 403 CB TYR A 29 2.243 6.599 -6.975 1.00 0.00 C ATOM 404 CG TYR A 29 3.603 7.208 -7.224 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.234 7.946 -6.215 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.230 7.036 -8.462 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.494 8.512 -6.446 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.490 7.601 -8.694 1.00 0.00 C ATOM 409 CZ TYR A 29 6.122 8.340 -7.685 1.00 0.00 C ATOM 410 OH TYR A 29 7.363 8.898 -7.913 1.00 0.00 O ATOM 0 H TYR A 29 0.599 4.917 -6.137 1.00 0.00 H new ATOM 0 HA TYR A 29 2.356 5.127 -8.576 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.473 7.187 -7.474 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.016 6.614 -5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.749 8.079 -5.259 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.742 6.467 -9.240 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.981 9.081 -5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.974 7.467 -9.650 1.00 0.00 H new ATOM 0 HH TYR A 29 7.656 8.682 -8.823 1.00 0.00 H new ATOM 420 N THR A 30 3.111 3.790 -5.714 1.00 0.00 N ATOM 421 CA THR A 30 4.163 2.978 -5.052 1.00 0.00 C ATOM 422 C THR A 30 3.967 1.487 -5.370 1.00 0.00 C ATOM 423 O THR A 30 4.868 0.688 -5.206 1.00 0.00 O ATOM 424 CB THR A 30 4.006 3.283 -3.558 1.00 0.00 C ATOM 425 OG1 THR A 30 5.288 3.293 -2.951 1.00 0.00 O ATOM 426 CG2 THR A 30 3.129 2.234 -2.878 1.00 0.00 C ATOM 0 H THR A 30 2.232 3.864 -5.202 1.00 0.00 H new ATOM 0 HA THR A 30 5.169 3.218 -5.397 1.00 0.00 H new ATOM 0 HB THR A 30 3.528 4.256 -3.446 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.727 4.151 -3.128 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.032 2.472 -1.819 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.142 2.230 -3.340 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.586 1.251 -2.989 1.00 0.00 H new ATOM 434 N GLY A 31 2.805 1.108 -5.843 1.00 0.00 N ATOM 435 CA GLY A 31 2.585 -0.328 -6.185 1.00 0.00 C ATOM 436 C GLY A 31 1.594 -0.973 -5.210 1.00 0.00 C ATOM 437 O GLY A 31 0.737 -1.736 -5.608 1.00 0.00 O ATOM 0 H GLY A 31 2.009 1.724 -6.005 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.206 -0.410 -7.204 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.534 -0.864 -6.154 1.00 0.00 H new ATOM 441 N CYS A 32 1.709 -0.688 -3.939 1.00 0.00 N ATOM 442 CA CYS A 32 0.773 -1.304 -2.947 1.00 0.00 C ATOM 443 C CYS A 32 -0.653 -1.341 -3.508 1.00 0.00 C ATOM 444 O CYS A 32 -1.045 -0.496 -4.285 1.00 0.00 O ATOM 445 CB CYS A 32 0.836 -0.398 -1.715 1.00 0.00 C ATOM 446 SG CYS A 32 2.518 -0.379 -1.034 1.00 0.00 S ATOM 0 H CYS A 32 2.407 -0.058 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 32 1.050 -2.332 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.533 0.614 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.134 -0.751 -0.959 1.00 0.00 H new ATOM 451 N ILE A 33 -1.431 -2.316 -3.123 1.00 0.00 N ATOM 452 CA ILE A 33 -2.827 -2.399 -3.640 1.00 0.00 C ATOM 453 C ILE A 33 -3.815 -2.576 -2.484 1.00 0.00 C ATOM 454 O ILE A 33 -3.503 -3.171 -1.472 1.00 0.00 O ATOM 455 CB ILE A 33 -2.847 -3.625 -4.552 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.646 -4.891 -3.714 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.723 -3.515 -5.584 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.150 -6.106 -4.495 1.00 0.00 C ATOM 0 H ILE A 33 -1.162 -3.056 -2.475 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.119 -1.493 -4.171 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.807 -3.677 -5.065 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.591 -5.015 -3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.184 -4.804 -2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.739 -4.390 -6.234 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.866 -2.616 -6.183 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.763 -3.461 -5.071 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.007 -7.007 -3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.210 -5.982 -4.716 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.593 -6.196 -5.427 1.00 0.00 H new ATOM 470 N ILE A 34 -5.004 -2.058 -2.627 1.00 0.00 N ATOM 471 CA ILE A 34 -6.013 -2.191 -1.542 1.00 0.00 C ATOM 472 C ILE A 34 -7.175 -3.076 -2.003 1.00 0.00 C ATOM 473 O ILE A 34 -7.489 -3.143 -3.176 1.00 0.00 O ATOM 474 CB ILE A 34 -6.491 -0.764 -1.288 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.286 0.119 -0.960 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.467 -0.751 -0.113 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.971 1.023 -2.153 1.00 0.00 C ATOM 0 H ILE A 34 -5.320 -1.547 -3.451 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.604 -2.655 -0.644 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.994 -0.384 -2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.495 0.724 -0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.422 -0.501 -0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.807 0.269 0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.324 -1.384 -0.345 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.968 -1.129 0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.112 1.651 -1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.743 0.409 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.833 1.654 -2.369 1.00 0.00 H new ATOM 489 N ILE A 35 -7.816 -3.752 -1.090 1.00 0.00 N ATOM 490 CA ILE A 35 -8.959 -4.628 -1.474 1.00 0.00 C ATOM 491 C ILE A 35 -10.017 -4.623 -0.367 1.00 0.00 C ATOM 492 O ILE A 35 -9.745 -4.228 0.749 1.00 0.00 O ATOM 493 CB ILE A 35 -8.351 -6.022 -1.647 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.921 -6.572 -0.282 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.138 -5.941 -2.578 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.638 -5.880 0.193 1.00 0.00 C ATOM 0 H ILE A 35 -7.598 -3.736 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.456 -4.292 -2.384 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.095 -6.689 -2.083 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.717 -6.417 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.757 -7.647 -0.351 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.706 -6.934 -2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.450 -5.559 -3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.393 -5.272 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.346 -6.282 1.163 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.840 -6.058 -0.528 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.814 -4.808 0.282 1.00 0.00 H new ATOM 508 N PRO A 36 -11.199 -5.053 -0.718 1.00 0.00 N ATOM 509 CA PRO A 36 -12.318 -5.084 0.257 1.00 0.00 C ATOM 510 C PRO A 36 -12.135 -6.228 1.261 1.00 0.00 C ATOM 511 O PRO A 36 -12.910 -6.383 2.184 1.00 0.00 O ATOM 512 CB PRO A 36 -13.546 -5.321 -0.615 1.00 0.00 C ATOM 513 CG PRO A 36 -13.027 -6.004 -1.842 1.00 0.00 C ATOM 514 CD PRO A 36 -11.604 -5.543 -2.040 1.00 0.00 C ATOM 0 HA PRO A 36 -12.388 -4.173 0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.281 -5.940 -0.101 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.039 -4.382 -0.865 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.068 -7.087 -1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.637 -5.753 -2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.964 -6.359 -2.376 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.541 -4.757 -2.793 1.00 0.00 H new ATOM 522 N GLY A 37 -11.120 -7.031 1.091 1.00 0.00 N ATOM 523 CA GLY A 37 -10.899 -8.154 2.037 1.00 0.00 C ATOM 524 C GLY A 37 -9.926 -7.714 3.128 1.00 0.00 C ATOM 525 O GLY A 37 -9.953 -6.589 3.584 1.00 0.00 O ATOM 0 H GLY A 37 -10.436 -6.956 0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.846 -8.462 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.500 -9.018 1.506 1.00 0.00 H new ATOM 529 N ALA A 38 -9.072 -8.596 3.550 1.00 0.00 N ATOM 530 CA ALA A 38 -8.095 -8.235 4.619 1.00 0.00 C ATOM 531 C ALA A 38 -6.821 -9.082 4.516 1.00 0.00 C ATOM 532 O ALA A 38 -5.968 -9.031 5.379 1.00 0.00 O ATOM 533 CB ALA A 38 -8.821 -8.534 5.929 1.00 0.00 C ATOM 0 H ALA A 38 -9.004 -9.553 3.204 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.781 -7.194 4.541 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.169 -8.295 6.769 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.727 -7.930 5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.086 -9.591 5.965 1.00 0.00 H new ATOM 539 N THR A 39 -6.678 -9.865 3.479 1.00 0.00 N ATOM 540 CA THR A 39 -5.453 -10.705 3.357 1.00 0.00 C ATOM 541 C THR A 39 -4.816 -10.551 1.978 1.00 0.00 C ATOM 542 O THR A 39 -3.773 -11.109 1.698 1.00 0.00 O ATOM 543 CB THR A 39 -5.933 -12.137 3.598 1.00 0.00 C ATOM 544 OG1 THR A 39 -4.851 -12.923 4.074 1.00 0.00 O ATOM 545 CG2 THR A 39 -6.467 -12.733 2.296 1.00 0.00 C ATOM 0 H THR A 39 -7.351 -9.958 2.718 1.00 0.00 H new ATOM 0 HA THR A 39 -4.682 -10.413 4.070 1.00 0.00 H new ATOM 0 HB THR A 39 -6.732 -12.129 4.339 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.157 -13.841 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.807 -13.753 2.475 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.301 -12.131 1.935 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.675 -12.741 1.548 1.00 0.00 H new ATOM 553 N CYS A 40 -5.437 -9.788 1.133 1.00 0.00 N ATOM 554 CA CYS A 40 -4.895 -9.560 -0.243 1.00 0.00 C ATOM 555 C CYS A 40 -4.266 -10.857 -0.795 1.00 0.00 C ATOM 556 O CYS A 40 -4.548 -11.929 -0.295 1.00 0.00 O ATOM 557 CB CYS A 40 -3.880 -8.428 -0.055 1.00 0.00 C ATOM 558 SG CYS A 40 -2.326 -9.071 0.608 1.00 0.00 S ATOM 0 H CYS A 40 -6.311 -9.302 1.333 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.654 -9.288 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.698 -7.933 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.287 -7.676 0.621 1.00 0.00 H new ATOM 563 N PRO A 41 -3.462 -10.742 -1.826 1.00 0.00 N ATOM 564 CA PRO A 41 -2.847 -11.949 -2.429 1.00 0.00 C ATOM 565 C PRO A 41 -1.648 -12.429 -1.609 1.00 0.00 C ATOM 566 O PRO A 41 -1.255 -11.812 -0.638 1.00 0.00 O ATOM 567 CB PRO A 41 -2.390 -11.473 -3.801 1.00 0.00 C ATOM 568 CG PRO A 41 -2.183 -9.998 -3.657 1.00 0.00 C ATOM 569 CD PRO A 41 -3.055 -9.517 -2.523 1.00 0.00 C ATOM 0 HA PRO A 41 -3.539 -12.790 -2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.469 -11.972 -4.104 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.138 -11.693 -4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.135 -9.778 -3.453 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.442 -9.484 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.509 -8.846 -1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.919 -8.966 -2.893 1.00 0.00 H new ATOM 577 N GLY A 42 -1.059 -13.522 -2.007 1.00 0.00 N ATOM 578 CA GLY A 42 0.123 -14.049 -1.271 1.00 0.00 C ATOM 579 C GLY A 42 1.402 -13.508 -1.916 1.00 0.00 C ATOM 580 O GLY A 42 2.496 -13.768 -1.457 1.00 0.00 O ATOM 0 H GLY A 42 -1.347 -14.075 -2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.076 -13.751 -0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.124 -15.139 -1.293 1.00 0.00 H new ATOM 584 N ASP A 43 1.271 -12.755 -2.976 1.00 0.00 N ATOM 585 CA ASP A 43 2.479 -12.196 -3.648 1.00 0.00 C ATOM 586 C ASP A 43 2.720 -10.761 -3.178 1.00 0.00 C ATOM 587 O ASP A 43 3.837 -10.283 -3.158 1.00 0.00 O ATOM 588 CB ASP A 43 2.152 -12.222 -5.142 1.00 0.00 C ATOM 589 CG ASP A 43 3.427 -12.510 -5.937 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.801 -13.668 -6.019 1.00 0.00 O ATOM 591 OD2 ASP A 43 4.008 -11.567 -6.450 1.00 0.00 O ATOM 0 H ASP A 43 0.380 -12.503 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 43 3.381 -12.765 -3.420 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.402 -12.985 -5.348 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.727 -11.266 -5.449 1.00 0.00 H new ATOM 596 N TYR A 44 1.680 -10.071 -2.796 1.00 0.00 N ATOM 597 CA TYR A 44 1.849 -8.669 -2.324 1.00 0.00 C ATOM 598 C TYR A 44 1.485 -8.581 -0.842 1.00 0.00 C ATOM 599 O TYR A 44 1.133 -7.535 -0.334 1.00 0.00 O ATOM 600 CB TYR A 44 0.888 -7.841 -3.178 1.00 0.00 C ATOM 601 CG TYR A 44 1.011 -8.265 -4.624 1.00 0.00 C ATOM 602 CD1 TYR A 44 2.265 -8.589 -5.151 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.128 -8.336 -5.433 1.00 0.00 C ATOM 604 CE1 TYR A 44 2.383 -8.985 -6.488 1.00 0.00 C ATOM 605 CE2 TYR A 44 -0.012 -8.732 -6.771 1.00 0.00 C ATOM 606 CZ TYR A 44 1.243 -9.056 -7.299 1.00 0.00 C ATOM 607 OH TYR A 44 1.358 -9.447 -8.617 1.00 0.00 O ATOM 0 H TYR A 44 0.721 -10.418 -2.791 1.00 0.00 H new ATOM 0 HA TYR A 44 2.874 -8.311 -2.422 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.136 -7.981 -2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.116 -6.780 -3.078 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.144 -8.534 -4.525 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.096 -8.085 -5.026 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.352 -9.236 -6.894 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.891 -8.787 -7.396 1.00 0.00 H new ATOM 0 HH TYR A 44 0.473 -9.444 -9.038 1.00 0.00 H new ATOM 617 N ALA A 45 1.570 -9.682 -0.147 1.00 0.00 N ATOM 618 CA ALA A 45 1.234 -9.687 1.306 1.00 0.00 C ATOM 619 C ALA A 45 2.447 -9.262 2.142 1.00 0.00 C ATOM 620 O ALA A 45 2.612 -9.682 3.270 1.00 0.00 O ATOM 621 CB ALA A 45 0.849 -11.132 1.618 1.00 0.00 C ATOM 0 H ALA A 45 1.859 -10.584 -0.525 1.00 0.00 H new ATOM 0 HA ALA A 45 0.431 -8.988 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.587 -11.219 2.672 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.006 -11.421 1.007 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.691 -11.788 1.398 1.00 0.00 H new ATOM 627 N ASN A 46 3.294 -8.429 1.603 1.00 0.00 N ATOM 628 CA ASN A 46 4.490 -7.977 2.372 1.00 0.00 C ATOM 629 C ASN A 46 4.294 -6.533 2.847 1.00 0.00 C ATOM 630 O ASN A 46 5.117 -6.066 3.615 1.00 0.00 O ATOM 631 CB ASN A 46 5.654 -8.061 1.384 1.00 0.00 C ATOM 632 CG ASN A 46 6.615 -9.170 1.816 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.135 -9.894 0.990 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.876 -9.337 3.084 1.00 0.00 N ATOM 635 OXT ASN A 46 3.322 -5.921 2.432 1.00 0.00 O ATOM 0 H ASN A 46 3.211 -8.041 0.663 1.00 0.00 H new ATOM 0 HA ASN A 46 4.665 -8.586 3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.279 -8.262 0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.179 -7.107 1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.516 -10.074 3.380 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.440 -8.730 3.779 1.00 0.00 H new TER 642 ASN A 46