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= -10.9! C(o=-14!,f=-28!) USER MOD Set 1.2: A 30 THR OG1 : rot -164:sc= -3.11! USER MOD Single : A 2 THR OG1 : rot 140:sc= 0 USER MOD Single : A 6 SER OG : rot 69:sc= 0.0125 USER MOD Single : A 11 SER OG : rot 100:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0007) USER MOD Single : A 21 THR OG1 : rot 149:sc= 1.14 USER MOD Single : A 28 THR OG1 : rot 102:sc= 0.0791 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.481 -2.172 3.248 1.00 0.00 N ATOM 2 C THR A 1 -6.121 -2.503 2.557 1.00 0.00 C ATOM 3 O THR A 1 -6.461 -2.373 1.396 1.00 0.00 O ATOM 4 CB THR A 1 -7.389 -4.200 3.910 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.117 -4.375 5.116 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.043 -4.918 4.014 1.00 0.00 C ATOM 16 N THR A 2 -4.862 -2.474 2.901 1.00 0.00 N ATOM 17 CA THR A 2 -3.810 -2.278 1.864 1.00 0.00 C ATOM 18 C THR A 2 -2.791 -3.423 1.922 1.00 0.00 C ATOM 19 O THR A 2 -2.688 -4.126 2.908 1.00 0.00 O ATOM 20 CB THR A 2 -3.145 -0.948 2.220 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.116 -0.069 2.774 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.548 -0.322 0.960 1.00 0.00 C ATOM 0 H THR A 2 -4.517 -2.578 3.855 1.00 0.00 H new ATOM 0 HA THR A 2 -4.221 -2.269 0.854 1.00 0.00 H new ATOM 0 HB THR A 2 -2.352 -1.120 2.948 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.721 0.424 3.523 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.074 0.626 1.214 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.805 -0.997 0.536 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.339 -0.148 0.230 1.00 0.00 H new ATOM 30 N CYS A 3 -2.039 -3.615 0.872 1.00 0.00 N ATOM 31 CA CYS A 3 -1.028 -4.713 0.866 1.00 0.00 C ATOM 32 C CYS A 3 0.131 -4.359 -0.071 1.00 0.00 C ATOM 33 O CYS A 3 -0.057 -3.732 -1.097 1.00 0.00 O ATOM 34 CB CYS A 3 -1.777 -5.944 0.351 1.00 0.00 C ATOM 35 SG CYS A 3 -1.779 -7.229 1.627 1.00 0.00 S ATOM 0 H CYS A 3 -2.081 -3.059 0.018 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.599 -4.883 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.800 -5.676 0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.302 -6.318 -0.556 1.00 0.00 H new ATOM 40 N CYS A 4 1.326 -4.757 0.272 1.00 0.00 N ATOM 41 CA CYS A 4 2.495 -4.445 -0.599 1.00 0.00 C ATOM 42 C CYS A 4 3.368 -5.688 -0.781 1.00 0.00 C ATOM 43 O CYS A 4 3.284 -6.625 -0.013 1.00 0.00 O ATOM 44 CB CYS A 4 3.268 -3.359 0.146 1.00 0.00 C ATOM 45 SG CYS A 4 3.135 -1.795 -0.756 1.00 0.00 S ATOM 0 H CYS A 4 1.543 -5.285 1.117 1.00 0.00 H new ATOM 0 HA CYS A 4 2.189 -4.121 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.872 -3.244 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.315 -3.646 0.245 1.00 0.00 H new ATOM 50 N PRO A 5 4.178 -5.650 -1.803 1.00 0.00 N ATOM 51 CA PRO A 5 5.083 -6.786 -2.111 1.00 0.00 C ATOM 52 C PRO A 5 6.254 -6.861 -1.120 1.00 0.00 C ATOM 53 O PRO A 5 7.087 -7.741 -1.210 1.00 0.00 O ATOM 54 CB PRO A 5 5.588 -6.469 -3.515 1.00 0.00 C ATOM 55 CG PRO A 5 5.463 -4.984 -3.648 1.00 0.00 C ATOM 56 CD PRO A 5 4.319 -4.553 -2.766 1.00 0.00 C ATOM 0 HA PRO A 5 4.578 -7.750 -2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.621 -6.791 -3.644 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.997 -6.984 -4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.388 -4.491 -3.347 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.276 -4.705 -4.685 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.535 -3.609 -2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.405 -4.407 -3.341 1.00 0.00 H new ATOM 64 N SER A 6 6.337 -5.957 -0.177 1.00 0.00 N ATOM 65 CA SER A 6 7.472 -6.020 0.791 1.00 0.00 C ATOM 66 C SER A 6 7.381 -4.880 1.807 1.00 0.00 C ATOM 67 O SER A 6 6.442 -4.111 1.812 1.00 0.00 O ATOM 68 CB SER A 6 8.728 -5.871 -0.067 1.00 0.00 C ATOM 69 OG SER A 6 9.595 -6.973 0.176 1.00 0.00 O ATOM 0 H SER A 6 5.679 -5.190 -0.037 1.00 0.00 H new ATOM 0 HA SER A 6 7.470 -6.948 1.363 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.459 -5.831 -1.123 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.235 -4.935 0.169 1.00 0.00 H new ATOM 0 HG SER A 6 9.192 -7.791 -0.183 1.00 0.00 H new ATOM 75 N ILE A 7 8.356 -4.769 2.669 1.00 0.00 N ATOM 76 CA ILE A 7 8.334 -3.681 3.687 1.00 0.00 C ATOM 77 C ILE A 7 8.684 -2.345 3.031 1.00 0.00 C ATOM 78 O ILE A 7 8.205 -1.302 3.428 1.00 0.00 O ATOM 79 CB ILE A 7 9.401 -4.068 4.710 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.994 -5.373 5.400 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.538 -2.958 5.752 1.00 0.00 C ATOM 82 CD1 ILE A 7 7.840 -5.102 6.369 1.00 0.00 C ATOM 0 H ILE A 7 9.167 -5.386 2.712 1.00 0.00 H new ATOM 0 HA ILE A 7 7.353 -3.567 4.148 1.00 0.00 H new ATOM 0 HB ILE A 7 10.357 -4.207 4.204 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.693 -6.111 4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.844 -5.792 5.939 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.299 -3.235 6.481 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.828 -2.030 5.259 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.584 -2.816 6.260 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.551 -6.031 6.860 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.158 -4.379 7.120 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.988 -4.703 5.818 1.00 0.00 H new ATOM 94 N VAL A 8 9.513 -2.368 2.023 1.00 0.00 N ATOM 95 CA VAL A 8 9.880 -1.095 1.345 1.00 0.00 C ATOM 96 C VAL A 8 8.645 -0.511 0.663 1.00 0.00 C ATOM 97 O VAL A 8 8.368 0.669 0.760 1.00 0.00 O ATOM 98 CB VAL A 8 10.940 -1.477 0.313 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.167 -0.304 -0.642 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.250 -1.808 1.031 1.00 0.00 C ATOM 0 H VAL A 8 9.949 -3.208 1.642 1.00 0.00 H new ATOM 0 HA VAL A 8 10.256 -0.343 2.038 1.00 0.00 H new ATOM 0 HB VAL A 8 10.603 -2.346 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.923 -0.576 -1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.234 -0.064 -1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.506 0.565 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.008 -2.081 0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.587 -0.937 1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.090 -2.642 1.714 1.00 0.00 H new ATOM 110 N ALA A 9 7.888 -1.333 -0.012 1.00 0.00 N ATOM 111 CA ALA A 9 6.659 -0.825 -0.682 1.00 0.00 C ATOM 112 C ALA A 9 5.695 -0.290 0.381 1.00 0.00 C ATOM 113 O ALA A 9 5.488 0.901 0.501 1.00 0.00 O ATOM 114 CB ALA A 9 6.066 -2.039 -1.399 1.00 0.00 C ATOM 0 H ALA A 9 8.067 -2.330 -0.128 1.00 0.00 H new ATOM 0 HA ALA A 9 6.857 -0.012 -1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.154 -1.745 -1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.787 -2.423 -2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.834 -2.815 -0.669 1.00 0.00 H new ATOM 120 N ARG A 10 5.118 -1.160 1.165 1.00 0.00 N ATOM 121 CA ARG A 10 4.189 -0.709 2.229 1.00 0.00 C ATOM 122 C ARG A 10 4.759 0.520 2.943 1.00 0.00 C ATOM 123 O ARG A 10 4.033 1.333 3.480 1.00 0.00 O ATOM 124 CB ARG A 10 4.114 -1.903 3.180 1.00 0.00 C ATOM 125 CG ARG A 10 2.952 -1.714 4.149 1.00 0.00 C ATOM 126 CD ARG A 10 1.697 -2.323 3.535 1.00 0.00 C ATOM 127 NE ARG A 10 1.454 -3.565 4.316 1.00 0.00 N ATOM 128 CZ ARG A 10 0.333 -3.722 4.966 1.00 0.00 C ATOM 129 NH1 ARG A 10 -0.804 -3.487 4.370 1.00 0.00 N ATOM 130 NH2 ARG A 10 0.349 -4.114 6.210 1.00 0.00 N ATOM 0 H ARG A 10 5.254 -2.169 1.110 1.00 0.00 H new ATOM 0 HA ARG A 10 3.211 -0.418 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.981 -2.824 2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.049 -2.000 3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.175 -2.191 5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.797 -0.654 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.851 -1.640 3.606 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.841 -2.543 2.477 1.00 0.00 H new ATOM 0 HE ARG A 10 2.165 -4.296 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.816 -3.181 3.397 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.681 -3.609 4.877 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.238 -4.298 6.675 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.527 -4.236 6.717 1.00 0.00 H new ATOM 144 N SER A 11 6.057 0.659 2.953 1.00 0.00 N ATOM 145 CA SER A 11 6.676 1.835 3.631 1.00 0.00 C ATOM 146 C SER A 11 6.435 3.108 2.815 1.00 0.00 C ATOM 147 O SER A 11 5.802 4.037 3.275 1.00 0.00 O ATOM 148 CB SER A 11 8.168 1.512 3.696 1.00 0.00 C ATOM 149 OG SER A 11 8.442 0.800 4.897 1.00 0.00 O ATOM 0 H SER A 11 6.715 0.010 2.522 1.00 0.00 H new ATOM 0 HA SER A 11 6.253 2.011 4.620 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.461 0.916 2.831 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.753 2.431 3.663 1.00 0.00 H new ATOM 0 HG SER A 11 8.513 -0.157 4.701 1.00 0.00 H new ATOM 155 N ASN A 12 6.931 3.164 1.607 1.00 0.00 N ATOM 156 CA ASN A 12 6.718 4.387 0.779 1.00 0.00 C ATOM 157 C ASN A 12 5.222 4.646 0.614 1.00 0.00 C ATOM 158 O ASN A 12 4.796 5.749 0.335 1.00 0.00 O ATOM 159 CB ASN A 12 7.378 4.097 -0.572 1.00 0.00 C ATOM 160 CG ASN A 12 6.716 2.897 -1.252 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.550 2.633 -1.053 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.421 2.162 -2.066 1.00 0.00 N ATOM 0 H ASN A 12 7.470 2.422 1.161 1.00 0.00 H new ATOM 0 HA ASN A 12 7.148 5.276 1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.301 4.974 -1.215 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.440 3.899 -0.428 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.991 1.365 -2.535 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.402 2.384 -2.234 1.00 0.00 H new ATOM 169 N PHE A 13 4.424 3.636 0.799 1.00 0.00 N ATOM 170 CA PHE A 13 2.951 3.810 0.672 1.00 0.00 C ATOM 171 C PHE A 13 2.433 4.600 1.880 1.00 0.00 C ATOM 172 O PHE A 13 1.656 5.528 1.751 1.00 0.00 O ATOM 173 CB PHE A 13 2.396 2.377 0.654 1.00 0.00 C ATOM 174 CG PHE A 13 1.014 2.340 1.265 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.815 1.720 2.503 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.065 2.930 0.596 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.462 1.690 3.075 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.342 2.900 1.166 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.541 2.280 2.406 1.00 0.00 C ATOM 0 H PHE A 13 4.729 2.691 1.034 1.00 0.00 H new ATOM 0 HA PHE A 13 2.651 4.362 -0.218 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.358 2.008 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.063 1.715 1.206 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.648 1.264 3.018 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.089 3.408 -0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.615 1.212 4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.175 3.355 0.650 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.527 2.257 2.846 1.00 0.00 H new ATOM 189 N ASN A 14 2.878 4.244 3.052 1.00 0.00 N ATOM 190 CA ASN A 14 2.433 4.973 4.273 1.00 0.00 C ATOM 191 C ASN A 14 3.114 6.338 4.314 1.00 0.00 C ATOM 192 O ASN A 14 2.668 7.254 4.977 1.00 0.00 O ATOM 193 CB ASN A 14 2.888 4.105 5.448 1.00 0.00 C ATOM 194 CG ASN A 14 1.678 3.408 6.071 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.846 4.045 6.685 1.00 0.00 O ATOM 196 ND2 ASN A 14 1.545 2.117 5.939 1.00 0.00 N ATOM 0 H ASN A 14 3.532 3.479 3.218 1.00 0.00 H new ATOM 0 HA ASN A 14 1.356 5.140 4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.611 3.364 5.107 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.390 4.720 6.195 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.742 1.642 6.352 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.244 1.582 5.423 1.00 0.00 H new ATOM 203 N VAL A 15 4.194 6.472 3.597 1.00 0.00 N ATOM 204 CA VAL A 15 4.926 7.765 3.566 1.00 0.00 C ATOM 205 C VAL A 15 4.172 8.764 2.677 1.00 0.00 C ATOM 206 O VAL A 15 4.277 9.964 2.841 1.00 0.00 O ATOM 207 CB VAL A 15 6.308 7.393 2.995 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.616 8.177 1.715 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.374 7.698 4.042 1.00 0.00 C ATOM 0 H VAL A 15 4.604 5.733 3.026 1.00 0.00 H new ATOM 0 HA VAL A 15 5.017 8.248 4.539 1.00 0.00 H new ATOM 0 HB VAL A 15 6.304 6.331 2.748 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.598 7.890 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.860 7.955 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.609 9.245 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.356 7.438 3.648 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.351 8.760 4.287 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.178 7.114 4.941 1.00 0.00 H new ATOM 219 N CYS A 16 3.413 8.270 1.739 1.00 0.00 N ATOM 220 CA CYS A 16 2.648 9.179 0.838 1.00 0.00 C ATOM 221 C CYS A 16 1.323 9.575 1.503 1.00 0.00 C ATOM 222 O CYS A 16 0.766 10.617 1.225 1.00 0.00 O ATOM 223 CB CYS A 16 2.417 8.352 -0.434 1.00 0.00 C ATOM 224 SG CYS A 16 0.987 8.988 -1.348 1.00 0.00 S ATOM 0 H CYS A 16 3.289 7.274 1.557 1.00 0.00 H new ATOM 0 HA CYS A 16 3.172 10.110 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.305 8.387 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.254 7.307 -0.172 1.00 0.00 H new ATOM 229 N ARG A 17 0.822 8.752 2.384 1.00 0.00 N ATOM 230 CA ARG A 17 -0.457 9.080 3.074 1.00 0.00 C ATOM 231 C ARG A 17 -0.169 9.901 4.337 1.00 0.00 C ATOM 232 O ARG A 17 -1.049 10.175 5.127 1.00 0.00 O ATOM 233 CB ARG A 17 -1.062 7.721 3.433 1.00 0.00 C ATOM 234 CG ARG A 17 -2.088 7.889 4.556 1.00 0.00 C ATOM 235 CD ARG A 17 -2.947 6.628 4.652 1.00 0.00 C ATOM 236 NE ARG A 17 -4.017 6.965 5.632 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.358 6.100 6.548 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.361 4.825 6.269 1.00 0.00 N ATOM 239 NH2 ARG A 17 -4.697 6.511 7.740 1.00 0.00 N ATOM 0 H ARG A 17 1.245 7.865 2.656 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.132 9.674 2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.538 7.282 2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.276 7.034 3.746 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.580 8.069 5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.718 8.757 4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.369 6.363 3.683 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.359 5.774 4.988 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.483 7.871 5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.097 4.506 5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.627 4.147 6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.695 7.508 7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.964 5.835 8.456 1.00 0.00 H new ATOM 253 N LEU A 18 1.061 10.297 4.523 1.00 0.00 N ATOM 254 CA LEU A 18 1.425 11.098 5.718 1.00 0.00 C ATOM 255 C LEU A 18 0.655 12.427 5.740 1.00 0.00 C ATOM 256 O LEU A 18 0.159 12.832 6.774 1.00 0.00 O ATOM 257 CB LEU A 18 2.923 11.338 5.552 1.00 0.00 C ATOM 258 CG LEU A 18 3.679 10.688 6.712 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.182 10.710 6.419 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.398 11.462 8.001 1.00 0.00 C ATOM 0 H LEU A 18 1.834 10.096 3.889 1.00 0.00 H new ATOM 0 HA LEU A 18 1.181 10.596 6.654 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.265 10.923 4.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.129 12.408 5.525 1.00 0.00 H new ATOM 0 HG LEU A 18 3.348 9.656 6.829 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.721 10.247 7.246 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.382 10.158 5.501 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.515 11.741 6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.936 10.999 8.828 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.729 12.494 7.885 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.328 11.445 8.210 1.00 0.00 H new ATOM 272 N PRO A 19 0.580 13.068 4.600 1.00 0.00 N ATOM 273 CA PRO A 19 -0.134 14.362 4.510 1.00 0.00 C ATOM 274 C PRO A 19 -1.652 14.147 4.490 1.00 0.00 C ATOM 275 O PRO A 19 -2.418 15.035 4.810 1.00 0.00 O ATOM 276 CB PRO A 19 0.358 14.953 3.193 1.00 0.00 C ATOM 277 CG PRO A 19 0.789 13.782 2.367 1.00 0.00 C ATOM 278 CD PRO A 19 1.147 12.660 3.310 1.00 0.00 C ATOM 0 HA PRO A 19 0.059 15.015 5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.432 15.515 2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.185 15.643 3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.011 13.474 1.693 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.645 14.047 1.746 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.728 11.711 2.975 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.227 12.526 3.376 1.00 0.00 H new ATOM 286 N GLY A 20 -2.095 12.975 4.126 1.00 0.00 N ATOM 287 CA GLY A 20 -3.564 12.717 4.103 1.00 0.00 C ATOM 288 C GLY A 20 -3.967 12.069 2.775 1.00 0.00 C ATOM 289 O GLY A 20 -5.133 11.985 2.448 1.00 0.00 O ATOM 0 H GLY A 20 -1.509 12.189 3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.839 12.065 4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.107 13.652 4.239 1.00 0.00 H new ATOM 293 N THR A 21 -3.018 11.608 2.008 1.00 0.00 N ATOM 294 CA THR A 21 -3.346 10.974 0.722 1.00 0.00 C ATOM 295 C THR A 21 -4.119 9.686 0.947 1.00 0.00 C ATOM 296 O THR A 21 -3.862 8.949 1.877 1.00 0.00 O ATOM 297 CB THR A 21 -2.004 10.630 0.095 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.132 11.748 0.176 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.214 10.235 -1.368 1.00 0.00 C ATOM 0 H THR A 21 -2.023 11.649 2.228 1.00 0.00 H new ATOM 0 HA THR A 21 -3.955 11.630 0.100 1.00 0.00 H new ATOM 0 HB THR A 21 -1.555 9.795 0.633 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.206 11.436 0.248 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.253 9.988 -1.820 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.873 9.368 -1.420 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.666 11.067 -1.908 1.00 0.00 H new ATOM 307 N PRO A 22 -5.014 9.450 0.053 1.00 0.00 N ATOM 308 CA PRO A 22 -5.820 8.227 0.096 1.00 0.00 C ATOM 309 C PRO A 22 -4.955 7.053 -0.334 1.00 0.00 C ATOM 310 O PRO A 22 -4.442 7.015 -1.435 1.00 0.00 O ATOM 311 CB PRO A 22 -6.933 8.489 -0.906 1.00 0.00 C ATOM 312 CG PRO A 22 -6.374 9.513 -1.845 1.00 0.00 C ATOM 313 CD PRO A 22 -5.353 10.308 -1.071 1.00 0.00 C ATOM 0 HA PRO A 22 -6.214 7.988 1.084 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.210 7.577 -1.435 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.832 8.856 -0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.915 9.034 -2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.164 10.163 -2.222 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.477 10.532 -1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.761 11.262 -0.736 1.00 0.00 H new ATOM 321 N GLU A 23 -4.782 6.111 0.541 1.00 0.00 N ATOM 322 CA GLU A 23 -3.944 4.913 0.223 1.00 0.00 C ATOM 323 C GLU A 23 -4.123 4.505 -1.242 1.00 0.00 C ATOM 324 O GLU A 23 -3.238 3.934 -1.848 1.00 0.00 O ATOM 325 CB GLU A 23 -4.465 3.812 1.147 1.00 0.00 C ATOM 326 CG GLU A 23 -4.193 4.192 2.603 1.00 0.00 C ATOM 327 CD GLU A 23 -4.630 3.047 3.519 1.00 0.00 C ATOM 328 OE1 GLU A 23 -3.930 2.788 4.484 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.655 2.449 3.238 1.00 0.00 O ATOM 0 H GLU A 23 -5.187 6.113 1.477 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.881 5.107 0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.534 3.669 0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.979 2.865 0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.132 4.400 2.744 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.733 5.103 2.859 1.00 0.00 H new ATOM 336 N ALA A 24 -5.256 4.800 -1.819 1.00 0.00 N ATOM 337 CA ALA A 24 -5.482 4.438 -3.244 1.00 0.00 C ATOM 338 C ALA A 24 -4.463 5.155 -4.133 1.00 0.00 C ATOM 339 O ALA A 24 -3.961 4.598 -5.089 1.00 0.00 O ATOM 340 CB ALA A 24 -6.900 4.917 -3.555 1.00 0.00 C ATOM 0 H ALA A 24 -6.034 5.276 -1.363 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.367 3.369 -3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.143 4.686 -4.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.607 4.413 -2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.963 5.994 -3.399 1.00 0.00 H new ATOM 346 N LEU A 25 -4.149 6.388 -3.829 1.00 0.00 N ATOM 347 CA LEU A 25 -3.162 7.121 -4.666 1.00 0.00 C ATOM 348 C LEU A 25 -1.732 6.741 -4.257 1.00 0.00 C ATOM 349 O LEU A 25 -0.829 6.733 -5.071 1.00 0.00 O ATOM 350 CB LEU A 25 -3.440 8.596 -4.386 1.00 0.00 C ATOM 351 CG LEU A 25 -3.694 9.325 -5.707 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.100 9.931 -5.696 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.658 10.438 -5.879 1.00 0.00 C ATOM 0 H LEU A 25 -4.532 6.913 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.252 6.885 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.305 8.696 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.593 9.045 -3.867 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.612 8.620 -6.534 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.280 10.450 -6.637 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.837 9.138 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.185 10.637 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.837 10.959 -6.820 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.741 11.143 -5.052 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.658 10.006 -5.888 1.00 0.00 H new ATOM 365 N CYS A 26 -1.516 6.421 -3.008 1.00 0.00 N ATOM 366 CA CYS A 26 -0.140 6.041 -2.566 1.00 0.00 C ATOM 367 C CYS A 26 0.156 4.587 -2.938 1.00 0.00 C ATOM 368 O CYS A 26 1.288 4.151 -2.913 1.00 0.00 O ATOM 369 CB CYS A 26 -0.133 6.204 -1.046 1.00 0.00 C ATOM 370 SG CYS A 26 -0.556 7.907 -0.624 1.00 0.00 S ATOM 0 H CYS A 26 -2.228 6.406 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 26 0.619 6.660 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.847 5.517 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.849 5.952 -0.647 1.00 0.00 H new ATOM 375 N ALA A 27 -0.849 3.834 -3.285 1.00 0.00 N ATOM 376 CA ALA A 27 -0.610 2.411 -3.656 1.00 0.00 C ATOM 377 C ALA A 27 -0.589 2.277 -5.165 1.00 0.00 C ATOM 378 O ALA A 27 0.048 1.413 -5.732 1.00 0.00 O ATOM 379 CB ALA A 27 -1.784 1.637 -3.054 1.00 0.00 C ATOM 0 H ALA A 27 -1.821 4.139 -3.328 1.00 0.00 H new ATOM 0 HA ALA A 27 0.344 2.035 -3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.678 0.577 -3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.793 1.773 -1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.719 2.009 -3.474 1.00 0.00 H new ATOM 385 N THR A 28 -1.276 3.146 -5.805 1.00 0.00 N ATOM 386 CA THR A 28 -1.328 3.126 -7.289 1.00 0.00 C ATOM 387 C THR A 28 -0.051 3.747 -7.861 1.00 0.00 C ATOM 388 O THR A 28 0.334 3.479 -8.982 1.00 0.00 O ATOM 389 CB THR A 28 -2.555 3.970 -7.640 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.704 3.134 -7.685 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.357 4.638 -9.000 1.00 0.00 C ATOM 0 H THR A 28 -1.819 3.890 -5.366 1.00 0.00 H new ATOM 0 HA THR A 28 -1.398 2.119 -7.700 1.00 0.00 H new ATOM 0 HB THR A 28 -2.690 4.740 -6.881 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.222 3.245 -6.861 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.235 5.237 -9.242 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.477 5.281 -8.965 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.217 3.873 -9.764 1.00 0.00 H new ATOM 399 N TYR A 29 0.605 4.576 -7.101 1.00 0.00 N ATOM 400 CA TYR A 29 1.851 5.209 -7.610 1.00 0.00 C ATOM 401 C TYR A 29 3.066 4.513 -7.009 1.00 0.00 C ATOM 402 O TYR A 29 4.105 4.409 -7.629 1.00 0.00 O ATOM 403 CB TYR A 29 1.786 6.664 -7.148 1.00 0.00 C ATOM 404 CG TYR A 29 3.123 7.323 -7.395 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.928 6.891 -8.457 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.561 8.361 -6.564 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.168 7.495 -8.687 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.803 8.967 -6.795 1.00 0.00 C ATOM 409 CZ TYR A 29 5.606 8.534 -7.857 1.00 0.00 C ATOM 410 OH TYR A 29 6.831 9.128 -8.085 1.00 0.00 O ATOM 0 H TYR A 29 0.334 4.842 -6.154 1.00 0.00 H new ATOM 0 HA TYR A 29 1.937 5.136 -8.694 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.001 7.194 -7.686 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.534 6.711 -6.089 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.591 6.091 -9.099 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.941 8.695 -5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.788 7.160 -9.505 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.141 9.768 -6.154 1.00 0.00 H new ATOM 0 HH TYR A 29 6.982 9.832 -7.420 1.00 0.00 H new ATOM 420 N THR A 30 2.942 4.033 -5.806 1.00 0.00 N ATOM 421 CA THR A 30 4.091 3.342 -5.170 1.00 0.00 C ATOM 422 C THR A 30 4.031 1.835 -5.470 1.00 0.00 C ATOM 423 O THR A 30 4.936 1.093 -5.141 1.00 0.00 O ATOM 424 CB THR A 30 3.954 3.653 -3.672 1.00 0.00 C ATOM 425 OG1 THR A 30 5.246 3.845 -3.116 1.00 0.00 O ATOM 426 CG2 THR A 30 3.251 2.511 -2.944 1.00 0.00 C ATOM 0 H THR A 30 2.097 4.089 -5.238 1.00 0.00 H new ATOM 0 HA THR A 30 5.058 3.676 -5.547 1.00 0.00 H new ATOM 0 HB THR A 30 3.357 4.557 -3.554 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.193 3.790 -2.139 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.165 2.753 -1.885 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.256 2.369 -3.366 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.829 1.594 -3.061 1.00 0.00 H new ATOM 434 N GLY A 31 2.982 1.382 -6.113 1.00 0.00 N ATOM 435 CA GLY A 31 2.889 -0.071 -6.448 1.00 0.00 C ATOM 436 C GLY A 31 1.877 -0.775 -5.535 1.00 0.00 C ATOM 437 O GLY A 31 1.141 -1.640 -5.967 1.00 0.00 O ATOM 0 H GLY A 31 2.193 1.952 -6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.591 -0.191 -7.490 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.868 -0.537 -6.341 1.00 0.00 H new ATOM 441 N CYS A 32 1.833 -0.421 -4.279 1.00 0.00 N ATOM 442 CA CYS A 32 0.866 -1.085 -3.354 1.00 0.00 C ATOM 443 C CYS A 32 -0.539 -1.080 -3.965 1.00 0.00 C ATOM 444 O CYS A 32 -0.743 -0.625 -5.070 1.00 0.00 O ATOM 445 CB CYS A 32 0.895 -0.245 -2.075 1.00 0.00 C ATOM 446 SG CYS A 32 1.175 -1.325 -0.647 1.00 0.00 S ATOM 0 H CYS A 32 2.421 0.296 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 32 1.128 -2.126 -3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.684 0.504 -2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.046 0.292 -1.959 1.00 0.00 H new ATOM 451 N ILE A 33 -1.513 -1.583 -3.258 1.00 0.00 N ATOM 452 CA ILE A 33 -2.899 -1.593 -3.815 1.00 0.00 C ATOM 453 C ILE A 33 -3.929 -1.669 -2.687 1.00 0.00 C ATOM 454 O ILE A 33 -3.614 -2.014 -1.566 1.00 0.00 O ATOM 455 CB ILE A 33 -2.973 -2.845 -4.688 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.573 -4.068 -3.861 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.021 -2.700 -5.874 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.779 -4.996 -3.714 1.00 0.00 C ATOM 0 H ILE A 33 -1.413 -1.985 -2.326 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.115 -0.687 -4.381 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.992 -2.970 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.751 -4.595 -4.345 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.218 -3.757 -2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.075 -3.594 -6.495 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.306 -1.829 -6.465 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.002 -2.573 -5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.497 -5.869 -3.125 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.588 -4.465 -3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.114 -5.317 -4.701 1.00 0.00 H new ATOM 470 N ILE A 34 -5.162 -1.352 -2.977 1.00 0.00 N ATOM 471 CA ILE A 34 -6.213 -1.409 -1.921 1.00 0.00 C ATOM 472 C ILE A 34 -7.032 -2.690 -2.065 1.00 0.00 C ATOM 473 O ILE A 34 -6.975 -3.368 -3.072 1.00 0.00 O ATOM 474 CB ILE A 34 -7.098 -0.182 -2.153 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.228 1.019 -2.526 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.872 0.136 -0.871 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.128 1.196 -1.480 1.00 0.00 C ATOM 0 H ILE A 34 -5.486 -1.057 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.783 -1.410 -0.919 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.796 -0.390 -2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.787 0.870 -3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.839 1.920 -2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.503 1.010 -1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.495 -0.717 -0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.169 0.342 -0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.508 2.052 -1.746 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.579 1.364 -0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.511 0.298 -1.445 1.00 0.00 H new ATOM 489 N ILE A 35 -7.793 -3.021 -1.063 1.00 0.00 N ATOM 490 CA ILE A 35 -8.627 -4.259 -1.118 1.00 0.00 C ATOM 491 C ILE A 35 -9.571 -4.297 0.085 1.00 0.00 C ATOM 492 O ILE A 35 -9.442 -3.505 0.999 1.00 0.00 O ATOM 493 CB ILE A 35 -7.643 -5.442 -1.069 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.382 -5.058 -0.282 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.251 -5.841 -2.493 1.00 0.00 C ATOM 496 CD1 ILE A 35 -5.582 -6.319 0.052 1.00 0.00 C ATOM 0 H ILE A 35 -7.876 -2.485 -0.199 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.239 -4.296 -2.019 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.129 -6.281 -0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.770 -4.372 -0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.658 -4.537 0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.554 -6.679 -2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.143 -6.134 -3.047 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.776 -4.995 -2.990 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.687 -6.045 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.195 -6.990 0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.294 -6.822 -0.871 1.00 0.00 H new ATOM 508 N PRO A 36 -10.490 -5.222 0.049 1.00 0.00 N ATOM 509 CA PRO A 36 -11.466 -5.368 1.157 1.00 0.00 C ATOM 510 C PRO A 36 -10.764 -5.893 2.412 1.00 0.00 C ATOM 511 O PRO A 36 -11.277 -5.798 3.509 1.00 0.00 O ATOM 512 CB PRO A 36 -12.470 -6.385 0.617 1.00 0.00 C ATOM 513 CG PRO A 36 -11.714 -7.158 -0.416 1.00 0.00 C ATOM 514 CD PRO A 36 -10.706 -6.210 -1.013 1.00 0.00 C ATOM 0 HA PRO A 36 -11.939 -4.430 1.446 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.837 -7.038 1.409 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.339 -5.891 0.183 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.218 -8.019 0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.387 -7.541 -1.183 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.781 -6.723 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.084 -5.744 -1.923 1.00 0.00 H new ATOM 522 N GLY A 37 -9.587 -6.438 2.260 1.00 0.00 N ATOM 523 CA GLY A 37 -8.847 -6.959 3.440 1.00 0.00 C ATOM 524 C GLY A 37 -8.904 -8.486 3.458 1.00 0.00 C ATOM 525 O GLY A 37 -9.914 -9.086 3.148 1.00 0.00 O ATOM 0 H GLY A 37 -9.107 -6.544 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.810 -6.626 3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.280 -6.560 4.357 1.00 0.00 H new ATOM 529 N ALA A 38 -7.820 -9.113 3.828 1.00 0.00 N ATOM 530 CA ALA A 38 -7.774 -10.608 3.889 1.00 0.00 C ATOM 531 C ALA A 38 -7.694 -11.221 2.486 1.00 0.00 C ATOM 532 O ALA A 38 -7.524 -12.415 2.336 1.00 0.00 O ATOM 533 CB ALA A 38 -9.073 -11.029 4.579 1.00 0.00 C ATOM 0 H ALA A 38 -6.952 -8.649 4.095 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.891 -10.953 4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.107 -12.116 4.658 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.114 -10.591 5.576 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.925 -10.681 3.995 1.00 0.00 H new ATOM 539 N THR A 39 -7.813 -10.426 1.456 1.00 0.00 N ATOM 540 CA THR A 39 -7.741 -10.988 0.077 1.00 0.00 C ATOM 541 C THR A 39 -6.328 -10.832 -0.485 1.00 0.00 C ATOM 542 O THR A 39 -6.077 -11.043 -1.655 1.00 0.00 O ATOM 543 CB THR A 39 -8.773 -10.186 -0.723 1.00 0.00 C ATOM 544 OG1 THR A 39 -9.400 -11.040 -1.670 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.101 -9.020 -1.451 1.00 0.00 C ATOM 0 H THR A 39 -7.956 -9.418 1.510 1.00 0.00 H new ATOM 0 HA THR A 39 -7.957 -12.056 0.039 1.00 0.00 H new ATOM 0 HB THR A 39 -9.517 -9.784 -0.035 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.062 -10.530 -2.182 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.850 -8.462 -2.014 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.628 -8.361 -0.723 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.345 -9.405 -2.136 1.00 0.00 H new ATOM 553 N CYS A 40 -5.411 -10.468 0.353 1.00 0.00 N ATOM 554 CA CYS A 40 -4.001 -10.295 -0.101 1.00 0.00 C ATOM 555 C CYS A 40 -3.444 -11.629 -0.611 1.00 0.00 C ATOM 556 O CYS A 40 -3.549 -12.640 0.054 1.00 0.00 O ATOM 557 CB CYS A 40 -3.237 -9.835 1.140 1.00 0.00 C ATOM 558 SG CYS A 40 -3.599 -8.090 1.459 1.00 0.00 S ATOM 0 H CYS A 40 -5.572 -10.280 1.342 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.915 -9.580 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.522 -10.440 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.166 -9.974 0.993 1.00 0.00 H new ATOM 563 N PRO A 41 -2.868 -11.586 -1.782 1.00 0.00 N ATOM 564 CA PRO A 41 -2.287 -12.808 -2.395 1.00 0.00 C ATOM 565 C PRO A 41 -1.025 -13.245 -1.642 1.00 0.00 C ATOM 566 O PRO A 41 -0.767 -12.807 -0.538 1.00 0.00 O ATOM 567 CB PRO A 41 -1.954 -12.370 -3.819 1.00 0.00 C ATOM 568 CG PRO A 41 -1.787 -10.887 -3.735 1.00 0.00 C ATOM 569 CD PRO A 41 -2.704 -10.408 -2.640 1.00 0.00 C ATOM 0 HA PRO A 41 -2.962 -13.664 -2.365 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.044 -12.851 -4.178 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.751 -12.639 -4.512 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.752 -10.626 -3.514 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.039 -10.415 -4.685 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.270 -9.571 -2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.659 -10.067 -3.039 1.00 0.00 H new ATOM 577 N GLY A 42 -0.241 -14.111 -2.228 1.00 0.00 N ATOM 578 CA GLY A 42 0.997 -14.580 -1.542 1.00 0.00 C ATOM 579 C GLY A 42 2.183 -13.712 -1.961 1.00 0.00 C ATOM 580 O GLY A 42 3.230 -13.738 -1.345 1.00 0.00 O ATOM 0 H GLY A 42 -0.405 -14.513 -3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.865 -14.533 -0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.191 -15.623 -1.794 1.00 0.00 H new ATOM 584 N ASP A 43 2.030 -12.937 -2.999 1.00 0.00 N ATOM 585 CA ASP A 43 3.151 -12.065 -3.445 1.00 0.00 C ATOM 586 C ASP A 43 2.945 -10.652 -2.902 1.00 0.00 C ATOM 587 O ASP A 43 3.869 -9.866 -2.810 1.00 0.00 O ATOM 588 CB ASP A 43 3.079 -12.073 -4.972 1.00 0.00 C ATOM 589 CG ASP A 43 1.678 -11.656 -5.417 1.00 0.00 C ATOM 590 OD1 ASP A 43 1.474 -11.514 -6.611 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.830 -11.487 -4.556 1.00 0.00 O ATOM 0 H ASP A 43 1.178 -12.870 -3.556 1.00 0.00 H new ATOM 0 HA ASP A 43 4.121 -12.411 -3.088 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.822 -11.391 -5.386 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.312 -13.067 -5.353 1.00 0.00 H new ATOM 596 N TYR A 44 1.735 -10.328 -2.538 1.00 0.00 N ATOM 597 CA TYR A 44 1.455 -8.970 -1.995 1.00 0.00 C ATOM 598 C TYR A 44 0.911 -9.075 -0.567 1.00 0.00 C ATOM 599 O TYR A 44 0.238 -8.187 -0.082 1.00 0.00 O ATOM 600 CB TYR A 44 0.402 -8.381 -2.934 1.00 0.00 C ATOM 601 CG TYR A 44 0.880 -8.495 -4.363 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.041 -8.698 -5.396 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.247 -8.399 -4.652 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.404 -8.799 -6.721 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.692 -8.502 -5.975 1.00 0.00 C ATOM 606 CZ TYR A 44 1.771 -8.703 -7.010 1.00 0.00 C ATOM 607 OH TYR A 44 2.210 -8.804 -8.315 1.00 0.00 O ATOM 0 H TYR A 44 0.926 -10.947 -2.594 1.00 0.00 H new ATOM 0 HA TYR A 44 2.349 -8.348 -1.946 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.544 -8.908 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.219 -7.336 -2.683 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.095 -8.777 -5.173 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.958 -8.245 -3.854 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.307 -8.951 -7.519 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.746 -8.426 -6.197 1.00 0.00 H new ATOM 0 HH TYR A 44 3.186 -8.715 -8.340 1.00 0.00 H new ATOM 617 N ALA A 45 1.199 -10.155 0.112 1.00 0.00 N ATOM 618 CA ALA A 45 0.696 -10.310 1.508 1.00 0.00 C ATOM 619 C ALA A 45 1.696 -9.710 2.497 1.00 0.00 C ATOM 620 O ALA A 45 1.710 -10.042 3.665 1.00 0.00 O ATOM 621 CB ALA A 45 0.563 -11.819 1.722 1.00 0.00 C ATOM 0 H ALA A 45 1.758 -10.933 -0.238 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.252 -9.796 1.664 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.197 -12.013 2.730 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.139 -12.229 0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.536 -12.292 1.593 1.00 0.00 H new ATOM 627 N ASN A 46 2.530 -8.826 2.032 1.00 0.00 N ATOM 628 CA ASN A 46 3.533 -8.192 2.930 1.00 0.00 C ATOM 629 C ASN A 46 3.057 -6.801 3.359 1.00 0.00 C ATOM 630 O ASN A 46 3.816 -6.113 4.021 1.00 0.00 O ATOM 631 CB ASN A 46 4.797 -8.086 2.080 1.00 0.00 C ATOM 632 CG ASN A 46 5.606 -9.375 2.206 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.397 -10.314 1.464 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.528 -9.460 3.121 1.00 0.00 N ATOM 635 OXT ASN A 46 1.941 -6.447 3.015 1.00 0.00 O ATOM 0 H ASN A 46 2.561 -8.513 1.062 1.00 0.00 H new ATOM 0 HA ASN A 46 3.696 -8.764 3.843 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.533 -7.911 1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.396 -7.235 2.405 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.076 -10.315 3.215 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.703 -8.671 3.744 1.00 0.00 H new