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= 0.0394 K(o=-0.51,f=-1.9) USER MOD Set 1.2: A 30 THR OG1 : rot -43:sc= -0.552 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.688 USER MOD Single : A 6 SER OG : rot 19:sc= 0.768 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.7) USER MOD Single : A 21 THR OG1 : rot 122:sc= 1.27 USER MOD Single : A 28 THR OG1 : rot 100:sc= 0.753 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= -0.766 X(o=-0.77,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.808 -3.231 5.053 1.00 0.00 N ATOM 2 C THR A 1 -5.117 -3.702 3.299 1.00 0.00 C ATOM 3 O THR A 1 -5.510 -3.033 2.365 1.00 0.00 O ATOM 4 CB THR A 1 -7.199 -5.088 3.586 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.294 -5.272 4.471 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.663 -6.450 3.142 1.00 0.00 C ATOM 16 N THR A 2 -3.844 -3.928 3.481 1.00 0.00 N ATOM 17 CA THR A 2 -2.840 -3.362 2.535 1.00 0.00 C ATOM 18 C THR A 2 -1.922 -4.471 2.011 1.00 0.00 C ATOM 19 O THR A 2 -1.395 -5.261 2.770 1.00 0.00 O ATOM 20 CB THR A 2 -2.043 -2.352 3.363 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.821 -1.179 3.553 1.00 0.00 O ATOM 22 CG2 THR A 2 -0.747 -1.995 2.634 1.00 0.00 C ATOM 0 H THR A 2 -3.456 -4.481 4.245 1.00 0.00 H new ATOM 0 HA THR A 2 -3.306 -2.899 1.665 1.00 0.00 H new ATOM 0 HB THR A 2 -1.801 -2.789 4.332 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.312 -0.532 4.085 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.182 -1.275 3.227 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.150 -2.896 2.491 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.984 -1.559 1.663 1.00 0.00 H new ATOM 30 N CYS A 3 -1.725 -4.539 0.721 1.00 0.00 N ATOM 31 CA CYS A 3 -0.839 -5.602 0.161 1.00 0.00 C ATOM 32 C CYS A 3 0.355 -4.982 -0.574 1.00 0.00 C ATOM 33 O CYS A 3 0.194 -4.201 -1.491 1.00 0.00 O ATOM 34 CB CYS A 3 -1.708 -6.379 -0.830 1.00 0.00 C ATOM 35 SG CYS A 3 -3.334 -6.733 -0.107 1.00 0.00 S ATOM 0 H CYS A 3 -2.137 -3.908 0.034 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.438 -6.240 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.829 -5.802 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.214 -7.311 -1.103 1.00 0.00 H new ATOM 40 N CYS A 4 1.552 -5.332 -0.187 1.00 0.00 N ATOM 41 CA CYS A 4 2.754 -4.777 -0.868 1.00 0.00 C ATOM 42 C CYS A 4 3.772 -5.894 -1.112 1.00 0.00 C ATOM 43 O CYS A 4 3.827 -6.853 -0.368 1.00 0.00 O ATOM 44 CB CYS A 4 3.314 -3.739 0.103 1.00 0.00 C ATOM 45 SG CYS A 4 2.158 -2.354 0.233 1.00 0.00 S ATOM 0 H CYS A 4 1.748 -5.981 0.575 1.00 0.00 H new ATOM 0 HA CYS A 4 2.521 -4.338 -1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.471 -4.189 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.285 -3.386 -0.245 1.00 0.00 H new ATOM 50 N PRO A 5 4.547 -5.738 -2.151 1.00 0.00 N ATOM 51 CA PRO A 5 5.573 -6.754 -2.494 1.00 0.00 C ATOM 52 C PRO A 5 6.694 -6.765 -1.451 1.00 0.00 C ATOM 53 O PRO A 5 7.549 -7.627 -1.457 1.00 0.00 O ATOM 54 CB PRO A 5 6.089 -6.297 -3.856 1.00 0.00 C ATOM 55 CG PRO A 5 5.804 -4.831 -3.899 1.00 0.00 C ATOM 56 CD PRO A 5 4.548 -4.615 -3.094 1.00 0.00 C ATOM 0 HA PRO A 5 5.179 -7.770 -2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.155 -6.496 -3.962 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.584 -6.822 -4.667 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.635 -4.262 -3.482 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.669 -4.492 -4.926 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.564 -3.656 -2.576 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.660 -4.621 -3.726 1.00 0.00 H new ATOM 64 N SER A 6 6.695 -5.818 -0.552 1.00 0.00 N ATOM 65 CA SER A 6 7.760 -5.785 0.491 1.00 0.00 C ATOM 66 C SER A 6 7.471 -4.672 1.499 1.00 0.00 C ATOM 67 O SER A 6 6.731 -3.749 1.224 1.00 0.00 O ATOM 68 CB SER A 6 9.053 -5.496 -0.269 1.00 0.00 C ATOM 69 OG SER A 6 9.605 -6.718 -0.743 1.00 0.00 O ATOM 0 H SER A 6 6.006 -5.068 -0.495 1.00 0.00 H new ATOM 0 HA SER A 6 7.819 -6.718 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.854 -4.825 -1.105 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.766 -4.991 0.383 1.00 0.00 H new ATOM 0 HG SER A 6 8.913 -7.412 -0.741 1.00 0.00 H new ATOM 75 N ILE A 7 8.055 -4.749 2.662 1.00 0.00 N ATOM 76 CA ILE A 7 7.818 -3.690 3.684 1.00 0.00 C ATOM 77 C ILE A 7 8.049 -2.316 3.061 1.00 0.00 C ATOM 78 O ILE A 7 7.302 -1.383 3.280 1.00 0.00 O ATOM 79 CB ILE A 7 8.848 -3.962 4.778 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.412 -5.182 5.588 1.00 0.00 C ATOM 81 CG2 ILE A 7 8.946 -2.748 5.703 1.00 0.00 C ATOM 82 CD1 ILE A 7 9.642 -5.991 6.004 1.00 0.00 C ATOM 0 H ILE A 7 8.685 -5.498 2.949 1.00 0.00 H new ATOM 0 HA ILE A 7 6.800 -3.702 4.074 1.00 0.00 H new ATOM 0 HB ILE A 7 9.821 -4.150 4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.858 -4.865 6.471 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.740 -5.803 4.996 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.681 -2.944 6.483 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.252 -1.875 5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.974 -2.559 6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.327 -6.860 6.581 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.178 -6.321 5.114 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.298 -5.369 6.613 1.00 0.00 H new ATOM 94 N VAL A 8 9.082 -2.192 2.278 1.00 0.00 N ATOM 95 CA VAL A 8 9.375 -0.885 1.624 1.00 0.00 C ATOM 96 C VAL A 8 8.162 -0.425 0.813 1.00 0.00 C ATOM 97 O VAL A 8 7.614 0.635 1.045 1.00 0.00 O ATOM 98 CB VAL A 8 10.562 -1.163 0.704 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.882 0.091 -0.110 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.779 -1.546 1.548 1.00 0.00 C ATOM 0 H VAL A 8 9.739 -2.941 2.061 1.00 0.00 H new ATOM 0 HA VAL A 8 9.595 -0.097 2.345 1.00 0.00 H new ATOM 0 HB VAL A 8 10.314 -1.981 0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.729 -0.108 -0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.015 0.366 -0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.131 0.910 0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.628 -1.745 0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.026 -0.727 2.223 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.552 -2.440 2.129 1.00 0.00 H new ATOM 110 N ALA A 9 7.731 -1.217 -0.129 1.00 0.00 N ATOM 111 CA ALA A 9 6.547 -0.825 -0.942 1.00 0.00 C ATOM 112 C ALA A 9 5.442 -0.309 -0.022 1.00 0.00 C ATOM 113 O ALA A 9 4.857 0.730 -0.252 1.00 0.00 O ATOM 114 CB ALA A 9 6.094 -2.109 -1.636 1.00 0.00 C ATOM 0 H ALA A 9 8.147 -2.117 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 9 6.778 -0.036 -1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.222 -1.899 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.902 -2.489 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.835 -2.856 -0.886 1.00 0.00 H new ATOM 120 N ARG A 10 5.161 -1.033 1.023 1.00 0.00 N ATOM 121 CA ARG A 10 4.105 -0.607 1.976 1.00 0.00 C ATOM 122 C ARG A 10 4.579 0.644 2.715 1.00 0.00 C ATOM 123 O ARG A 10 3.827 1.571 2.939 1.00 0.00 O ATOM 124 CB ARG A 10 3.951 -1.829 2.897 1.00 0.00 C ATOM 125 CG ARG A 10 3.700 -1.435 4.359 1.00 0.00 C ATOM 126 CD ARG A 10 4.465 -2.401 5.261 1.00 0.00 C ATOM 127 NE ARG A 10 3.543 -3.552 5.466 1.00 0.00 N ATOM 128 CZ ARG A 10 2.668 -3.522 6.433 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.037 -3.183 7.638 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.422 -3.832 6.197 1.00 0.00 N ATOM 0 H ARG A 10 5.624 -1.911 1.259 1.00 0.00 H new ATOM 0 HA ARG A 10 3.153 -0.335 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.124 -2.445 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.852 -2.440 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.028 -0.411 4.537 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.634 -1.472 4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.397 -2.721 4.796 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.727 -1.932 6.209 1.00 0.00 H new ATOM 0 HE ARG A 10 3.596 -4.364 4.851 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.010 -2.941 7.824 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.352 -3.160 8.394 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.132 -4.098 5.256 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.738 -3.808 6.954 1.00 0.00 H new ATOM 144 N SER A 11 5.827 0.676 3.085 1.00 0.00 N ATOM 145 CA SER A 11 6.361 1.868 3.802 1.00 0.00 C ATOM 146 C SER A 11 5.993 3.142 3.037 1.00 0.00 C ATOM 147 O SER A 11 5.426 4.064 3.588 1.00 0.00 O ATOM 148 CB SER A 11 7.875 1.670 3.825 1.00 0.00 C ATOM 149 OG SER A 11 8.332 1.712 5.170 1.00 0.00 O ATOM 0 H SER A 11 6.502 -0.071 2.922 1.00 0.00 H new ATOM 0 HA SER A 11 5.952 1.969 4.807 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.136 0.715 3.370 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.364 2.447 3.238 1.00 0.00 H new ATOM 0 HG SER A 11 9.303 1.584 5.190 1.00 0.00 H new ATOM 155 N ASN A 12 6.302 3.197 1.767 1.00 0.00 N ATOM 156 CA ASN A 12 5.959 4.414 0.971 1.00 0.00 C ATOM 157 C ASN A 12 4.446 4.637 0.997 1.00 0.00 C ATOM 158 O ASN A 12 3.964 5.679 1.393 1.00 0.00 O ATOM 159 CB ASN A 12 6.420 4.121 -0.461 1.00 0.00 C ATOM 160 CG ASN A 12 7.790 3.441 -0.449 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.635 3.761 0.364 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.044 2.508 -1.327 1.00 0.00 N ATOM 0 H ASN A 12 6.774 2.456 1.249 1.00 0.00 H new ATOM 0 HA ASN A 12 6.436 5.309 1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.693 3.481 -0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.472 5.049 -1.031 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.953 2.046 -1.332 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.333 2.241 -2.008 1.00 0.00 H new ATOM 169 N PHE A 13 3.697 3.655 0.578 1.00 0.00 N ATOM 170 CA PHE A 13 2.214 3.790 0.574 1.00 0.00 C ATOM 171 C PHE A 13 1.735 4.353 1.916 1.00 0.00 C ATOM 172 O PHE A 13 0.822 5.154 1.977 1.00 0.00 O ATOM 173 CB PHE A 13 1.709 2.358 0.360 1.00 0.00 C ATOM 174 CG PHE A 13 0.268 2.237 0.794 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.583 3.344 0.735 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.217 1.007 1.256 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.917 3.224 1.140 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.552 0.887 1.658 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.402 1.995 1.601 1.00 0.00 C ATOM 0 H PHE A 13 4.050 2.761 0.237 1.00 0.00 H new ATOM 0 HA PHE A 13 1.847 4.472 -0.193 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.803 2.086 -0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.326 1.660 0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.211 4.292 0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.440 0.151 1.302 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.573 4.081 1.097 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.926 -0.062 2.012 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.432 1.903 1.912 1.00 0.00 H new ATOM 189 N ASN A 14 2.350 3.949 2.991 1.00 0.00 N ATOM 190 CA ASN A 14 1.933 4.463 4.327 1.00 0.00 C ATOM 191 C ASN A 14 2.592 5.817 4.594 1.00 0.00 C ATOM 192 O ASN A 14 2.126 6.602 5.396 1.00 0.00 O ATOM 193 CB ASN A 14 2.428 3.419 5.329 1.00 0.00 C ATOM 194 CG ASN A 14 1.553 2.167 5.240 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.418 2.172 5.671 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.039 1.085 4.697 1.00 0.00 N ATOM 0 H ASN A 14 3.124 3.285 3.004 1.00 0.00 H new ATOM 0 HA ASN A 14 0.855 4.611 4.396 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.467 3.164 5.121 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.396 3.826 6.340 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.466 0.244 4.635 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.992 1.080 4.335 1.00 0.00 H new ATOM 203 N VAL A 15 3.676 6.092 3.926 1.00 0.00 N ATOM 204 CA VAL A 15 4.373 7.391 4.133 1.00 0.00 C ATOM 205 C VAL A 15 3.780 8.450 3.196 1.00 0.00 C ATOM 206 O VAL A 15 3.915 9.637 3.414 1.00 0.00 O ATOM 207 CB VAL A 15 5.847 7.085 3.809 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.407 8.060 2.766 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.668 7.194 5.090 1.00 0.00 C ATOM 0 H VAL A 15 4.111 5.471 3.243 1.00 0.00 H new ATOM 0 HA VAL A 15 4.266 7.791 5.141 1.00 0.00 H new ATOM 0 HB VAL A 15 5.907 6.077 3.397 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.449 7.815 2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.828 7.981 1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.342 9.079 3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.714 6.979 4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.582 8.203 5.493 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.296 6.478 5.823 1.00 0.00 H new ATOM 219 N CYS A 16 3.134 8.018 2.151 1.00 0.00 N ATOM 220 CA CYS A 16 2.534 8.984 1.189 1.00 0.00 C ATOM 221 C CYS A 16 1.137 9.410 1.667 1.00 0.00 C ATOM 222 O CYS A 16 0.709 10.524 1.443 1.00 0.00 O ATOM 223 CB CYS A 16 2.472 8.215 -0.135 1.00 0.00 C ATOM 224 SG CYS A 16 1.212 8.932 -1.216 1.00 0.00 S ATOM 0 H CYS A 16 2.995 7.034 1.920 1.00 0.00 H new ATOM 0 HA CYS A 16 3.110 9.904 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.444 8.245 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.244 7.166 0.056 1.00 0.00 H new ATOM 229 N ARG A 17 0.430 8.535 2.332 1.00 0.00 N ATOM 230 CA ARG A 17 -0.923 8.892 2.836 1.00 0.00 C ATOM 231 C ARG A 17 -0.796 9.510 4.230 1.00 0.00 C ATOM 232 O ARG A 17 -1.774 9.761 4.906 1.00 0.00 O ATOM 233 CB ARG A 17 -1.682 7.566 2.898 1.00 0.00 C ATOM 234 CG ARG A 17 -2.900 7.716 3.811 1.00 0.00 C ATOM 235 CD ARG A 17 -3.845 6.534 3.596 1.00 0.00 C ATOM 236 NE ARG A 17 -5.169 7.017 4.076 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.510 6.854 5.326 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.840 7.458 6.269 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.521 6.089 5.633 1.00 0.00 N ATOM 0 H ARG A 17 0.735 7.586 2.547 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.435 9.618 2.204 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.998 7.269 1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.029 6.778 3.273 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.584 7.758 4.853 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.416 8.652 3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.886 6.245 2.546 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.517 5.658 4.155 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.810 7.475 3.428 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.050 8.057 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.106 7.331 7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.046 5.618 4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.787 5.962 6.610 1.00 0.00 H new ATOM 253 N LEU A 18 0.412 9.754 4.661 1.00 0.00 N ATOM 254 CA LEU A 18 0.630 10.350 5.999 1.00 0.00 C ATOM 255 C LEU A 18 0.027 11.757 6.069 1.00 0.00 C ATOM 256 O LEU A 18 -0.652 12.089 7.021 1.00 0.00 O ATOM 257 CB LEU A 18 2.150 10.404 6.135 1.00 0.00 C ATOM 258 CG LEU A 18 2.582 9.612 7.367 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.083 9.793 7.592 1.00 0.00 C ATOM 260 CD2 LEU A 18 1.815 10.119 8.591 1.00 0.00 C ATOM 0 H LEU A 18 1.263 9.562 4.133 1.00 0.00 H new ATOM 0 HA LEU A 18 0.158 9.778 6.797 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.620 9.992 5.242 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.481 11.439 6.221 1.00 0.00 H new ATOM 0 HG LEU A 18 2.366 8.555 7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.390 9.227 8.472 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.628 9.432 6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.303 10.849 7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.122 9.555 9.472 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.031 11.176 8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.745 9.987 8.430 1.00 0.00 H new ATOM 272 N PRO A 19 0.292 12.547 5.058 1.00 0.00 N ATOM 273 CA PRO A 19 -0.236 13.928 5.026 1.00 0.00 C ATOM 274 C PRO A 19 -1.733 13.930 4.721 1.00 0.00 C ATOM 275 O PRO A 19 -2.547 14.207 5.580 1.00 0.00 O ATOM 276 CB PRO A 19 0.563 14.599 3.912 1.00 0.00 C ATOM 277 CG PRO A 19 1.014 13.484 3.024 1.00 0.00 C ATOM 278 CD PRO A 19 1.098 12.237 3.869 1.00 0.00 C ATOM 0 HA PRO A 19 -0.132 14.446 5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.050 15.315 3.364 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.413 15.150 4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.314 13.343 2.200 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.984 13.714 2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.706 11.370 3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.129 12.007 4.137 1.00 0.00 H new ATOM 286 N GLY A 20 -2.111 13.627 3.514 1.00 0.00 N ATOM 287 CA GLY A 20 -3.559 13.620 3.183 1.00 0.00 C ATOM 288 C GLY A 20 -3.783 12.922 1.845 1.00 0.00 C ATOM 289 O GLY A 20 -4.770 13.156 1.175 1.00 0.00 O ATOM 0 H GLY A 20 -1.484 13.385 2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.118 13.109 3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.935 14.642 3.137 1.00 0.00 H new ATOM 293 N THR A 21 -2.888 12.062 1.443 1.00 0.00 N ATOM 294 CA THR A 21 -3.075 11.365 0.160 1.00 0.00 C ATOM 295 C THR A 21 -3.989 10.166 0.346 1.00 0.00 C ATOM 296 O THR A 21 -3.910 9.459 1.331 1.00 0.00 O ATOM 297 CB THR A 21 -1.700 10.870 -0.261 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.747 11.913 -0.112 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.760 10.420 -1.724 1.00 0.00 C ATOM 0 H THR A 21 -2.039 11.818 1.954 1.00 0.00 H new ATOM 0 HA THR A 21 -3.519 12.028 -0.582 1.00 0.00 H new ATOM 0 HB THR A 21 -1.401 10.031 0.367 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.037 11.622 0.497 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.778 10.063 -2.035 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.488 9.616 -1.828 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.056 11.261 -2.351 1.00 0.00 H new ATOM 307 N PRO A 22 -4.795 9.964 -0.635 1.00 0.00 N ATOM 308 CA PRO A 22 -5.713 8.823 -0.638 1.00 0.00 C ATOM 309 C PRO A 22 -4.914 7.561 -0.913 1.00 0.00 C ATOM 310 O PRO A 22 -4.285 7.423 -1.944 1.00 0.00 O ATOM 311 CB PRO A 22 -6.673 9.131 -1.775 1.00 0.00 C ATOM 312 CG PRO A 22 -5.916 10.051 -2.682 1.00 0.00 C ATOM 313 CD PRO A 22 -4.916 10.786 -1.826 1.00 0.00 C ATOM 0 HA PRO A 22 -6.242 8.670 0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.973 8.222 -2.296 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.584 9.602 -1.406 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.412 9.489 -3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.592 10.751 -3.173 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.958 10.893 -2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.262 11.791 -1.583 1.00 0.00 H new ATOM 321 N GLU A 23 -4.921 6.657 0.016 1.00 0.00 N ATOM 322 CA GLU A 23 -4.154 5.386 -0.143 1.00 0.00 C ATOM 323 C GLU A 23 -4.186 4.902 -1.597 1.00 0.00 C ATOM 324 O GLU A 23 -3.287 4.223 -2.051 1.00 0.00 O ATOM 325 CB GLU A 23 -4.861 4.384 0.772 1.00 0.00 C ATOM 326 CG GLU A 23 -6.273 4.120 0.246 1.00 0.00 C ATOM 327 CD GLU A 23 -7.086 3.377 1.309 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.480 2.821 2.210 1.00 0.00 O ATOM 329 OE2 GLU A 23 -8.302 3.377 1.202 1.00 0.00 O ATOM 0 H GLU A 23 -5.432 6.740 0.895 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.102 5.512 0.115 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.297 3.452 0.813 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.907 4.774 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.760 5.062 -0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.227 3.530 -0.669 1.00 0.00 H new ATOM 336 N ALA A 24 -5.202 5.254 -2.336 1.00 0.00 N ATOM 337 CA ALA A 24 -5.269 4.818 -3.757 1.00 0.00 C ATOM 338 C ALA A 24 -4.088 5.407 -4.533 1.00 0.00 C ATOM 339 O ALA A 24 -3.463 4.740 -5.334 1.00 0.00 O ATOM 340 CB ALA A 24 -6.593 5.373 -4.283 1.00 0.00 C ATOM 0 H ALA A 24 -5.986 5.823 -2.017 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.217 3.735 -3.865 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.715 5.092 -5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.417 4.963 -3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.592 6.460 -4.197 1.00 0.00 H new ATOM 346 N LEU A 25 -3.775 6.655 -4.301 1.00 0.00 N ATOM 347 CA LEU A 25 -2.645 7.283 -5.019 1.00 0.00 C ATOM 348 C LEU A 25 -1.308 6.755 -4.485 1.00 0.00 C ATOM 349 O LEU A 25 -0.387 6.493 -5.234 1.00 0.00 O ATOM 350 CB LEU A 25 -2.805 8.759 -4.700 1.00 0.00 C ATOM 351 CG LEU A 25 -3.195 9.516 -5.963 1.00 0.00 C ATOM 352 CD1 LEU A 25 -2.152 9.270 -7.054 1.00 0.00 C ATOM 353 CD2 LEU A 25 -4.562 9.029 -6.448 1.00 0.00 C ATOM 0 H LEU A 25 -4.260 7.263 -3.641 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.647 7.075 -6.089 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.567 8.895 -3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.873 9.158 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.244 10.582 -5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.434 9.813 -7.956 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.178 9.618 -6.711 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.100 8.204 -7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.841 9.570 -7.352 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.512 7.962 -6.665 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.308 9.207 -5.673 1.00 0.00 H new ATOM 365 N CYS A 26 -1.194 6.610 -3.193 1.00 0.00 N ATOM 366 CA CYS A 26 0.086 6.114 -2.602 1.00 0.00 C ATOM 367 C CYS A 26 0.349 4.660 -3.001 1.00 0.00 C ATOM 368 O CYS A 26 1.479 4.212 -3.027 1.00 0.00 O ATOM 369 CB CYS A 26 -0.107 6.232 -1.092 1.00 0.00 C ATOM 370 SG CYS A 26 -0.470 7.954 -0.681 1.00 0.00 S ATOM 0 H CYS A 26 -1.932 6.813 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 26 0.944 6.686 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.922 5.586 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.791 5.901 -0.570 1.00 0.00 H new ATOM 375 N ALA A 27 -0.674 3.919 -3.328 1.00 0.00 N ATOM 376 CA ALA A 27 -0.451 2.502 -3.734 1.00 0.00 C ATOM 377 C ALA A 27 -0.429 2.407 -5.253 1.00 0.00 C ATOM 378 O ALA A 27 -0.102 1.390 -5.831 1.00 0.00 O ATOM 379 CB ALA A 27 -1.625 1.715 -3.147 1.00 0.00 C ATOM 0 H ALA A 27 -1.646 4.229 -3.332 1.00 0.00 H new ATOM 0 HA ALA A 27 0.499 2.108 -3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.524 0.662 -3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.628 1.821 -2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.561 2.101 -3.552 1.00 0.00 H new ATOM 385 N THR A 28 -0.754 3.481 -5.889 1.00 0.00 N ATOM 386 CA THR A 28 -0.747 3.518 -7.370 1.00 0.00 C ATOM 387 C THR A 28 0.630 3.991 -7.845 1.00 0.00 C ATOM 388 O THR A 28 1.061 3.698 -8.942 1.00 0.00 O ATOM 389 CB THR A 28 -1.845 4.529 -7.724 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.078 3.844 -7.887 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.495 5.262 -9.017 1.00 0.00 C ATOM 0 H THR A 28 -1.030 4.354 -5.441 1.00 0.00 H new ATOM 0 HA THR A 28 -0.930 2.552 -7.840 1.00 0.00 H new ATOM 0 HB THR A 28 -1.929 5.258 -6.918 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.616 3.940 -7.073 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.283 5.976 -9.255 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.551 5.792 -8.891 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.400 4.542 -9.829 1.00 0.00 H new ATOM 399 N TYR A 29 1.322 4.718 -7.011 1.00 0.00 N ATOM 400 CA TYR A 29 2.673 5.212 -7.387 1.00 0.00 C ATOM 401 C TYR A 29 3.737 4.257 -6.845 1.00 0.00 C ATOM 402 O TYR A 29 4.776 4.062 -7.445 1.00 0.00 O ATOM 403 CB TYR A 29 2.785 6.588 -6.725 1.00 0.00 C ATOM 404 CG TYR A 29 4.185 7.126 -6.899 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.957 6.730 -7.997 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.710 8.026 -5.963 1.00 0.00 C ATOM 407 CE1 TYR A 29 6.253 7.233 -8.160 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.007 8.529 -6.125 1.00 0.00 C ATOM 409 CZ TYR A 29 6.779 8.132 -7.224 1.00 0.00 C ATOM 410 OH TYR A 29 8.056 8.628 -7.384 1.00 0.00 O ATOM 0 H TYR A 29 1.006 4.991 -6.081 1.00 0.00 H new ATOM 0 HA TYR A 29 2.818 5.272 -8.466 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.064 7.275 -7.168 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.544 6.513 -5.665 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.553 6.036 -8.719 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.114 8.332 -5.116 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.848 6.928 -9.008 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.412 9.223 -5.403 1.00 0.00 H new ATOM 0 HH TYR A 29 8.264 9.239 -6.647 1.00 0.00 H new ATOM 420 N THR A 30 3.480 3.654 -5.716 1.00 0.00 N ATOM 421 CA THR A 30 4.473 2.706 -5.139 1.00 0.00 C ATOM 422 C THR A 30 4.131 1.266 -5.549 1.00 0.00 C ATOM 423 O THR A 30 4.910 0.354 -5.354 1.00 0.00 O ATOM 424 CB THR A 30 4.375 2.908 -3.621 1.00 0.00 C ATOM 425 OG1 THR A 30 5.640 2.648 -3.029 1.00 0.00 O ATOM 426 CG2 THR A 30 3.333 1.966 -3.023 1.00 0.00 C ATOM 0 H THR A 30 2.627 3.777 -5.170 1.00 0.00 H new ATOM 0 HA THR A 30 5.487 2.886 -5.495 1.00 0.00 H new ATOM 0 HB THR A 30 4.075 3.937 -3.421 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.030 1.844 -3.431 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.277 2.123 -1.946 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.360 2.168 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.617 0.933 -3.225 1.00 0.00 H new ATOM 434 N GLY A 31 2.973 1.057 -6.121 1.00 0.00 N ATOM 435 CA GLY A 31 2.593 -0.321 -6.544 1.00 0.00 C ATOM 436 C GLY A 31 1.650 -0.937 -5.510 1.00 0.00 C ATOM 437 O GLY A 31 0.710 -1.630 -5.850 1.00 0.00 O ATOM 0 H GLY A 31 2.278 1.779 -6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.108 -0.291 -7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.485 -0.938 -6.650 1.00 0.00 H new ATOM 441 N CYS A 32 1.892 -0.693 -4.252 1.00 0.00 N ATOM 442 CA CYS A 32 1.006 -1.268 -3.199 1.00 0.00 C ATOM 443 C CYS A 32 -0.459 -1.132 -3.613 1.00 0.00 C ATOM 444 O CYS A 32 -0.790 -0.409 -4.530 1.00 0.00 O ATOM 445 CB CYS A 32 1.289 -0.442 -1.946 1.00 0.00 C ATOM 446 SG CYS A 32 2.803 -1.040 -1.159 1.00 0.00 S ATOM 0 H CYS A 32 2.663 -0.122 -3.907 1.00 0.00 H new ATOM 0 HA CYS A 32 1.193 -2.329 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.394 0.611 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.452 -0.516 -1.252 1.00 0.00 H new ATOM 451 N ILE A 33 -1.343 -1.821 -2.947 1.00 0.00 N ATOM 452 CA ILE A 33 -2.784 -1.723 -3.310 1.00 0.00 C ATOM 453 C ILE A 33 -3.659 -1.957 -2.077 1.00 0.00 C ATOM 454 O ILE A 33 -3.308 -2.700 -1.183 1.00 0.00 O ATOM 455 CB ILE A 33 -3.012 -2.825 -4.343 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.832 -4.191 -3.680 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.002 -2.675 -5.483 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.204 -4.778 -3.347 1.00 0.00 C ATOM 0 H ILE A 33 -1.131 -2.446 -2.169 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.042 -0.739 -3.701 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.023 -2.744 -4.741 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.289 -4.862 -4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.237 -4.092 -2.772 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.165 -3.462 -6.220 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.130 -1.702 -5.957 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.990 -2.755 -5.085 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.078 -5.752 -2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.730 -4.109 -2.666 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.783 -4.892 -4.263 1.00 0.00 H new ATOM 470 N ILE A 34 -4.795 -1.322 -2.024 1.00 0.00 N ATOM 471 CA ILE A 34 -5.697 -1.498 -0.851 1.00 0.00 C ATOM 472 C ILE A 34 -6.926 -2.321 -1.246 1.00 0.00 C ATOM 473 O ILE A 34 -7.402 -2.250 -2.361 1.00 0.00 O ATOM 474 CB ILE A 34 -6.095 -0.079 -0.457 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.839 0.713 -0.093 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.034 -0.125 0.749 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.254 1.358 -1.351 1.00 0.00 C ATOM 0 H ILE A 34 -5.140 -0.687 -2.744 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.218 -2.031 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.604 0.402 -1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.082 1.481 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.102 0.054 0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.317 0.890 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.928 -0.693 0.493 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.527 -0.604 1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.359 1.922 -1.088 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.996 0.582 -2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.990 2.031 -1.791 1.00 0.00 H new ATOM 489 N ILE A 35 -7.440 -3.106 -0.339 1.00 0.00 N ATOM 490 CA ILE A 35 -8.638 -3.939 -0.662 1.00 0.00 C ATOM 491 C ILE A 35 -9.702 -3.775 0.426 1.00 0.00 C ATOM 492 O ILE A 35 -9.475 -3.122 1.426 1.00 0.00 O ATOM 493 CB ILE A 35 -8.154 -5.401 -0.721 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.770 -5.555 -0.077 1.00 0.00 C ATOM 495 CG2 ILE A 35 -8.077 -5.851 -2.180 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.325 -7.017 -0.165 1.00 0.00 C ATOM 0 H ILE A 35 -7.084 -3.208 0.611 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.086 -3.636 -1.609 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.864 -6.017 -0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.049 -4.913 -0.583 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.805 -5.237 0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.735 -6.885 -2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.064 -5.776 -2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.377 -5.214 -2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.342 -7.126 0.293 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.042 -7.648 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.274 -7.319 -1.211 1.00 0.00 H new ATOM 508 N PRO A 36 -10.835 -4.379 0.189 1.00 0.00 N ATOM 509 CA PRO A 36 -11.959 -4.306 1.154 1.00 0.00 C ATOM 510 C PRO A 36 -11.643 -5.124 2.409 1.00 0.00 C ATOM 511 O PRO A 36 -12.050 -4.784 3.502 1.00 0.00 O ATOM 512 CB PRO A 36 -13.133 -4.905 0.383 1.00 0.00 C ATOM 513 CG PRO A 36 -12.508 -5.785 -0.651 1.00 0.00 C ATOM 514 CD PRO A 36 -11.171 -5.182 -0.991 1.00 0.00 C ATOM 0 HA PRO A 36 -12.162 -3.293 1.503 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.789 -5.474 1.042 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.742 -4.126 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.388 -6.800 -0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.140 -5.848 -1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.422 -5.951 -1.177 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.227 -4.568 -1.890 1.00 0.00 H new ATOM 522 N GLY A 37 -10.912 -6.196 2.263 1.00 0.00 N ATOM 523 CA GLY A 37 -10.563 -7.026 3.449 1.00 0.00 C ATOM 524 C GLY A 37 -10.629 -8.505 3.086 1.00 0.00 C ATOM 525 O GLY A 37 -11.562 -8.967 2.460 1.00 0.00 O ATOM 0 H GLY A 37 -10.542 -6.532 1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.562 -6.773 3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.250 -6.813 4.268 1.00 0.00 H new ATOM 529 N ALA A 38 -9.637 -9.250 3.482 1.00 0.00 N ATOM 530 CA ALA A 38 -9.617 -10.705 3.177 1.00 0.00 C ATOM 531 C ALA A 38 -8.294 -11.310 3.638 1.00 0.00 C ATOM 532 O ALA A 38 -8.201 -11.917 4.686 1.00 0.00 O ATOM 533 CB ALA A 38 -9.747 -10.797 1.657 1.00 0.00 C ATOM 0 H ALA A 38 -8.832 -8.910 4.008 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.415 -11.247 3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.740 -11.844 1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.683 -10.335 1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.911 -10.278 1.188 1.00 0.00 H new ATOM 539 N THR A 39 -7.274 -11.151 2.851 1.00 0.00 N ATOM 540 CA THR A 39 -5.945 -11.720 3.223 1.00 0.00 C ATOM 541 C THR A 39 -4.860 -11.297 2.228 1.00 0.00 C ATOM 542 O THR A 39 -3.812 -11.905 2.135 1.00 0.00 O ATOM 543 CB THR A 39 -6.183 -13.224 3.181 1.00 0.00 C ATOM 544 OG1 THR A 39 -5.416 -13.858 4.194 1.00 0.00 O ATOM 545 CG2 THR A 39 -5.798 -13.785 1.812 1.00 0.00 C ATOM 0 H THR A 39 -7.298 -10.651 1.962 1.00 0.00 H new ATOM 0 HA THR A 39 -5.591 -11.374 4.194 1.00 0.00 H new ATOM 0 HB THR A 39 -7.242 -13.418 3.354 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.572 -14.825 4.166 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.974 -14.861 1.797 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.402 -13.308 1.040 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.743 -13.587 1.621 1.00 0.00 H new ATOM 553 N CYS A 40 -5.116 -10.277 1.478 1.00 0.00 N ATOM 554 CA CYS A 40 -4.117 -9.817 0.473 1.00 0.00 C ATOM 555 C CYS A 40 -3.768 -10.979 -0.466 1.00 0.00 C ATOM 556 O CYS A 40 -4.074 -12.119 -0.180 1.00 0.00 O ATOM 557 CB CYS A 40 -2.888 -9.406 1.286 1.00 0.00 C ATOM 558 SG CYS A 40 -2.942 -7.632 1.661 1.00 0.00 S ATOM 0 H CYS A 40 -5.978 -9.733 1.512 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.488 -8.995 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.849 -9.979 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.981 -9.639 0.728 1.00 0.00 H new ATOM 563 N PRO A 41 -3.131 -10.648 -1.553 1.00 0.00 N ATOM 564 CA PRO A 41 -2.725 -11.675 -2.542 1.00 0.00 C ATOM 565 C PRO A 41 -1.559 -12.500 -1.989 1.00 0.00 C ATOM 566 O PRO A 41 -1.337 -12.550 -0.795 1.00 0.00 O ATOM 567 CB PRO A 41 -2.289 -10.853 -3.752 1.00 0.00 C ATOM 568 CG PRO A 41 -1.896 -9.523 -3.193 1.00 0.00 C ATOM 569 CD PRO A 41 -2.731 -9.301 -1.957 1.00 0.00 C ATOM 0 HA PRO A 41 -3.517 -12.384 -2.783 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.455 -11.326 -4.271 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.099 -10.754 -4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.834 -9.506 -2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.069 -8.732 -3.922 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.160 -8.803 -1.174 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.597 -8.674 -2.168 1.00 0.00 H new ATOM 577 N GLY A 42 -0.811 -13.144 -2.841 1.00 0.00 N ATOM 578 CA GLY A 42 0.336 -13.957 -2.351 1.00 0.00 C ATOM 579 C GLY A 42 1.648 -13.307 -2.786 1.00 0.00 C ATOM 580 O GLY A 42 2.659 -13.423 -2.123 1.00 0.00 O ATOM 0 H GLY A 42 -0.944 -13.143 -3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.301 -14.036 -1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.272 -14.971 -2.747 1.00 0.00 H new ATOM 584 N ASP A 43 1.643 -12.622 -3.896 1.00 0.00 N ATOM 585 CA ASP A 43 2.893 -11.964 -4.369 1.00 0.00 C ATOM 586 C ASP A 43 3.090 -10.634 -3.640 1.00 0.00 C ATOM 587 O ASP A 43 4.184 -10.113 -3.565 1.00 0.00 O ATOM 588 CB ASP A 43 2.680 -11.730 -5.865 1.00 0.00 C ATOM 589 CG ASP A 43 3.514 -12.731 -6.665 1.00 0.00 C ATOM 590 OD1 ASP A 43 4.728 -12.684 -6.552 1.00 0.00 O ATOM 591 OD2 ASP A 43 2.926 -13.529 -7.377 1.00 0.00 O ATOM 0 H ASP A 43 0.828 -12.490 -4.495 1.00 0.00 H new ATOM 0 HA ASP A 43 3.779 -12.570 -4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.624 -11.840 -6.114 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.965 -10.711 -6.128 1.00 0.00 H new ATOM 596 N TYR A 44 2.036 -10.084 -3.102 1.00 0.00 N ATOM 597 CA TYR A 44 2.163 -8.788 -2.378 1.00 0.00 C ATOM 598 C TYR A 44 1.742 -8.959 -0.916 1.00 0.00 C ATOM 599 O TYR A 44 1.194 -8.062 -0.307 1.00 0.00 O ATOM 600 CB TYR A 44 1.215 -7.823 -3.097 1.00 0.00 C ATOM 601 CG TYR A 44 1.304 -8.033 -4.591 1.00 0.00 C ATOM 602 CD1 TYR A 44 2.546 -8.264 -5.193 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.144 -7.995 -5.372 1.00 0.00 C ATOM 604 CE1 TYR A 44 2.628 -8.457 -6.578 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.224 -8.188 -6.755 1.00 0.00 C ATOM 606 CZ TYR A 44 1.466 -8.419 -7.358 1.00 0.00 C ATOM 607 OH TYR A 44 1.546 -8.605 -8.723 1.00 0.00 O ATOM 0 H TYR A 44 1.094 -10.475 -3.132 1.00 0.00 H new ATOM 0 HA TYR A 44 3.189 -8.420 -2.378 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.192 -7.985 -2.758 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.474 -6.793 -2.850 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.441 -8.293 -4.590 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.814 -7.816 -4.907 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.586 -8.635 -7.043 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.672 -8.159 -7.357 1.00 0.00 H new ATOM 0 HH TYR A 44 0.649 -8.549 -9.114 1.00 0.00 H new ATOM 617 N ALA A 45 1.997 -10.106 -0.345 1.00 0.00 N ATOM 618 CA ALA A 45 1.612 -10.327 1.080 1.00 0.00 C ATOM 619 C ALA A 45 2.714 -9.816 2.016 1.00 0.00 C ATOM 620 O ALA A 45 2.899 -10.323 3.105 1.00 0.00 O ATOM 621 CB ALA A 45 1.449 -11.841 1.218 1.00 0.00 C ATOM 0 H ALA A 45 2.453 -10.896 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 45 0.700 -9.793 1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.165 -12.085 2.242 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.674 -12.187 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.392 -12.332 0.976 1.00 0.00 H new ATOM 627 N ASN A 46 3.443 -8.817 1.602 1.00 0.00 N ATOM 628 CA ASN A 46 4.527 -8.271 2.464 1.00 0.00 C ATOM 629 C ASN A 46 4.155 -6.868 2.953 1.00 0.00 C ATOM 630 O ASN A 46 4.457 -6.559 4.094 1.00 0.00 O ATOM 631 CB ASN A 46 5.756 -8.217 1.557 1.00 0.00 C ATOM 632 CG ASN A 46 6.884 -9.041 2.178 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.625 -9.703 1.479 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.045 -9.030 3.471 1.00 0.00 N ATOM 635 OXT ASN A 46 3.571 -6.129 2.178 1.00 0.00 O ATOM 0 H ASN A 46 3.334 -8.354 0.700 1.00 0.00 H new ATOM 0 HA ASN A 46 4.701 -8.879 3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.509 -8.605 0.569 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.077 -7.184 1.423 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.793 -9.577 3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.423 -8.474 4.058 1.00 0.00 H new