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 Single : A 2 THR OG1 : rot 180:sc= -0.0405 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.635 K(o=0.63,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.0111 X(o=-0.011,f=-0.097) USER MOD Single : A 21 THR OG1 : rot 101:sc= 1.22 USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.301 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -91:sc= 1.29 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= -2.96! C(o=-3!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.761 -3.594 3.586 1.00 0.00 N ATOM 2 C THR A 1 -5.574 -3.512 2.419 1.00 0.00 C ATOM 3 O THR A 1 -6.116 -2.844 1.562 1.00 0.00 O ATOM 4 CB THR A 1 -6.545 -5.644 3.333 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.704 -6.098 4.018 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.315 -6.386 3.857 1.00 0.00 C ATOM 16 N THR A 2 -4.286 -3.724 2.399 1.00 0.00 N ATOM 17 CA THR A 2 -3.450 -3.143 1.310 1.00 0.00 C ATOM 18 C THR A 2 -2.420 -4.171 0.836 1.00 0.00 C ATOM 19 O THR A 2 -1.919 -4.962 1.610 1.00 0.00 O ATOM 20 CB THR A 2 -2.752 -1.938 1.946 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.701 -1.177 2.680 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.134 -1.068 0.849 1.00 0.00 C ATOM 0 H THR A 2 -3.776 -4.275 3.090 1.00 0.00 H new ATOM 0 HA THR A 2 -4.041 -2.858 0.440 1.00 0.00 H new ATOM 0 HB THR A 2 -1.966 -2.284 2.618 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.256 -0.406 3.089 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.637 -0.210 1.302 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.407 -1.654 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.918 -0.720 0.176 1.00 0.00 H new ATOM 30 N CYS A 3 -2.100 -4.168 -0.429 1.00 0.00 N ATOM 31 CA CYS A 3 -1.103 -5.149 -0.946 1.00 0.00 C ATOM 32 C CYS A 3 -0.167 -4.476 -1.953 1.00 0.00 C ATOM 33 O CYS A 3 -0.602 -3.837 -2.891 1.00 0.00 O ATOM 34 CB CYS A 3 -1.932 -6.237 -1.624 1.00 0.00 C ATOM 35 SG CYS A 3 -3.244 -6.782 -0.501 1.00 0.00 S ATOM 0 H CYS A 3 -2.485 -3.530 -1.126 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.473 -5.553 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.365 -5.856 -2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.295 -7.080 -1.893 1.00 0.00 H new ATOM 40 N CYS A 4 1.117 -4.617 -1.766 1.00 0.00 N ATOM 41 CA CYS A 4 2.084 -3.989 -2.711 1.00 0.00 C ATOM 42 C CYS A 4 3.015 -5.052 -3.299 1.00 0.00 C ATOM 43 O CYS A 4 3.091 -6.157 -2.798 1.00 0.00 O ATOM 44 CB CYS A 4 2.875 -2.995 -1.862 1.00 0.00 C ATOM 45 SG CYS A 4 2.396 -1.306 -2.304 1.00 0.00 S ATOM 0 H CYS A 4 1.539 -5.141 -0.999 1.00 0.00 H new ATOM 0 HA CYS A 4 1.586 -3.504 -3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.685 -3.173 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.944 -3.134 -2.022 1.00 0.00 H new ATOM 50 N PRO A 5 3.695 -4.680 -4.349 1.00 0.00 N ATOM 51 CA PRO A 5 4.634 -5.613 -5.019 1.00 0.00 C ATOM 52 C PRO A 5 5.900 -5.793 -4.181 1.00 0.00 C ATOM 53 O PRO A 5 5.960 -6.620 -3.293 1.00 0.00 O ATOM 54 CB PRO A 5 4.963 -4.909 -6.331 1.00 0.00 C ATOM 55 CG PRO A 5 4.729 -3.456 -6.062 1.00 0.00 C ATOM 56 CD PRO A 5 3.654 -3.369 -5.007 1.00 0.00 C ATOM 0 HA PRO A 5 4.214 -6.608 -5.162 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.995 -5.094 -6.630 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.328 -5.267 -7.141 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.645 -2.975 -5.719 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.419 -2.941 -6.971 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.852 -2.562 -4.301 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.677 -3.174 -5.448 1.00 0.00 H new ATOM 64 N SER A 6 6.910 -5.022 -4.464 1.00 0.00 N ATOM 65 CA SER A 6 8.182 -5.139 -3.694 1.00 0.00 C ATOM 66 C SER A 6 7.944 -4.805 -2.220 1.00 0.00 C ATOM 67 O SER A 6 7.028 -4.084 -1.876 1.00 0.00 O ATOM 68 CB SER A 6 9.123 -4.117 -4.327 1.00 0.00 C ATOM 69 OG SER A 6 10.433 -4.298 -3.804 1.00 0.00 O ATOM 0 H SER A 6 6.912 -4.313 -5.197 1.00 0.00 H new ATOM 0 HA SER A 6 8.592 -6.149 -3.728 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.132 -4.236 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.773 -3.106 -4.120 1.00 0.00 H new ATOM 0 HG SER A 6 11.040 -3.645 -4.210 1.00 0.00 H new ATOM 75 N ILE A 7 8.768 -5.318 -1.348 1.00 0.00 N ATOM 76 CA ILE A 7 8.591 -5.021 0.102 1.00 0.00 C ATOM 77 C ILE A 7 8.852 -3.535 0.362 1.00 0.00 C ATOM 78 O ILE A 7 8.283 -2.942 1.256 1.00 0.00 O ATOM 79 CB ILE A 7 9.628 -5.886 0.819 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.434 -7.352 0.422 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.455 -5.743 2.332 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.009 -7.790 0.764 1.00 0.00 C ATOM 0 H ILE A 7 9.553 -5.928 -1.575 1.00 0.00 H new ATOM 0 HA ILE A 7 7.581 -5.236 0.451 1.00 0.00 H new ATOM 0 HB ILE A 7 10.629 -5.561 0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.618 -7.478 -0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.154 -7.980 0.946 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.194 -6.360 2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.593 -4.700 2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.454 -6.067 2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.871 -8.834 0.481 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.842 -7.679 1.835 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.297 -7.170 0.219 1.00 0.00 H new ATOM 94 N VAL A 8 9.703 -2.929 -0.420 1.00 0.00 N ATOM 95 CA VAL A 8 9.994 -1.480 -0.225 1.00 0.00 C ATOM 96 C VAL A 8 8.769 -0.648 -0.615 1.00 0.00 C ATOM 97 O VAL A 8 8.386 0.274 0.077 1.00 0.00 O ATOM 98 CB VAL A 8 11.165 -1.177 -1.160 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.401 0.334 -1.211 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.426 -1.872 -0.641 1.00 0.00 C ATOM 0 H VAL A 8 10.209 -3.374 -1.185 1.00 0.00 H new ATOM 0 HA VAL A 8 10.232 -1.240 0.811 1.00 0.00 H new ATOM 0 HB VAL A 8 10.934 -1.543 -2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.236 0.550 -1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.504 0.830 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.632 0.700 -0.211 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.261 -1.656 -1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.657 -1.507 0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.259 -2.949 -0.605 1.00 0.00 H new ATOM 110 N ALA A 9 8.151 -0.973 -1.717 1.00 0.00 N ATOM 111 CA ALA A 9 6.950 -0.206 -2.152 1.00 0.00 C ATOM 112 C ALA A 9 5.917 -0.165 -1.025 1.00 0.00 C ATOM 113 O ALA A 9 5.307 0.852 -0.766 1.00 0.00 O ATOM 114 CB ALA A 9 6.402 -0.976 -3.354 1.00 0.00 C ATOM 0 H ALA A 9 8.426 -1.737 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 9 7.187 0.827 -2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.513 -0.473 -3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.159 -1.015 -4.137 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.143 -1.990 -3.049 1.00 0.00 H new ATOM 120 N ARG A 10 5.716 -1.265 -0.353 1.00 0.00 N ATOM 121 CA ARG A 10 4.720 -1.285 0.757 1.00 0.00 C ATOM 122 C ARG A 10 5.202 -0.404 1.915 1.00 0.00 C ATOM 123 O ARG A 10 4.482 0.444 2.402 1.00 0.00 O ATOM 124 CB ARG A 10 4.638 -2.747 1.192 1.00 0.00 C ATOM 125 CG ARG A 10 3.618 -2.884 2.325 1.00 0.00 C ATOM 126 CD ARG A 10 2.970 -4.270 2.266 1.00 0.00 C ATOM 127 NE ARG A 10 3.965 -5.183 2.894 1.00 0.00 N ATOM 128 CZ ARG A 10 3.613 -5.936 3.900 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.739 -5.500 4.767 1.00 0.00 N ATOM 130 NH2 ARG A 10 4.136 -7.123 4.040 1.00 0.00 N ATOM 0 H ARG A 10 6.196 -2.149 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 10 3.749 -0.899 0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.347 -3.373 0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.616 -3.094 1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.108 -2.741 3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.855 -2.110 2.237 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.023 -4.287 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.757 -4.564 1.238 1.00 0.00 H new ATOM 0 HE ARG A 10 4.920 -5.220 2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.332 -4.571 4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.464 -6.088 5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.820 -7.462 3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.861 -7.712 4.826 1.00 0.00 H new ATOM 144 N SER A 11 6.414 -0.600 2.359 1.00 0.00 N ATOM 145 CA SER A 11 6.937 0.228 3.485 1.00 0.00 C ATOM 146 C SER A 11 6.723 1.717 3.195 1.00 0.00 C ATOM 147 O SER A 11 6.268 2.464 4.039 1.00 0.00 O ATOM 148 CB SER A 11 8.430 -0.094 3.554 1.00 0.00 C ATOM 149 OG SER A 11 8.970 0.435 4.758 1.00 0.00 O ATOM 0 H SER A 11 7.064 -1.296 1.992 1.00 0.00 H new ATOM 0 HA SER A 11 6.428 0.012 4.425 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.583 -1.173 3.516 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.946 0.331 2.693 1.00 0.00 H new ATOM 0 HG SER A 11 9.927 0.229 4.806 1.00 0.00 H new ATOM 155 N ASN A 12 7.046 2.152 2.008 1.00 0.00 N ATOM 156 CA ASN A 12 6.860 3.593 1.667 1.00 0.00 C ATOM 157 C ASN A 12 5.381 3.975 1.761 1.00 0.00 C ATOM 158 O ASN A 12 5.039 5.099 2.069 1.00 0.00 O ATOM 159 CB ASN A 12 7.358 3.726 0.228 1.00 0.00 C ATOM 160 CG ASN A 12 8.872 3.950 0.231 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.333 5.057 0.423 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.669 2.938 0.026 1.00 0.00 N ATOM 0 H ASN A 12 7.430 1.574 1.260 1.00 0.00 H new ATOM 0 HA ASN A 12 7.400 4.251 2.348 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.114 2.827 -0.337 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.857 4.559 -0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.680 3.076 0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.282 2.008 -0.135 1.00 0.00 H new ATOM 169 N PHE A 13 4.501 3.048 1.499 1.00 0.00 N ATOM 170 CA PHE A 13 3.046 3.362 1.574 1.00 0.00 C ATOM 171 C PHE A 13 2.636 3.629 3.025 1.00 0.00 C ATOM 172 O PHE A 13 1.865 4.526 3.307 1.00 0.00 O ATOM 173 CB PHE A 13 2.344 2.116 1.036 1.00 0.00 C ATOM 174 CG PHE A 13 0.859 2.231 1.283 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.037 2.842 0.329 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.306 1.726 2.465 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.340 2.949 0.559 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.071 1.833 2.694 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.894 2.445 1.741 1.00 0.00 C ATOM 0 H PHE A 13 4.726 2.088 1.237 1.00 0.00 H new ATOM 0 HA PHE A 13 2.785 4.253 1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.539 2.007 -0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.737 1.224 1.524 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.464 3.231 -0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.941 1.254 3.200 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.975 3.421 -0.176 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.498 1.443 3.606 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.956 2.528 1.918 1.00 0.00 H new ATOM 189 N ASN A 14 3.150 2.864 3.949 1.00 0.00 N ATOM 190 CA ASN A 14 2.790 3.085 5.379 1.00 0.00 C ATOM 191 C ASN A 14 3.156 4.513 5.779 1.00 0.00 C ATOM 192 O ASN A 14 2.370 5.229 6.368 1.00 0.00 O ATOM 193 CB ASN A 14 3.624 2.072 6.165 1.00 0.00 C ATOM 194 CG ASN A 14 2.871 0.742 6.244 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.746 0.693 6.699 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.447 -0.348 5.814 1.00 0.00 N ATOM 0 H ASN A 14 3.801 2.098 3.777 1.00 0.00 H new ATOM 0 HA ASN A 14 1.725 2.956 5.569 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.590 1.927 5.681 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.823 2.449 7.168 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.952 -1.239 5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.392 -0.309 5.432 1.00 0.00 H new ATOM 203 N VAL A 15 4.343 4.935 5.445 1.00 0.00 N ATOM 204 CA VAL A 15 4.768 6.320 5.786 1.00 0.00 C ATOM 205 C VAL A 15 3.738 7.315 5.238 1.00 0.00 C ATOM 206 O VAL A 15 3.239 8.167 5.945 1.00 0.00 O ATOM 207 CB VAL A 15 6.145 6.466 5.108 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.105 7.493 3.970 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.175 6.906 6.151 1.00 0.00 C ATOM 0 H VAL A 15 5.039 4.378 4.949 1.00 0.00 H new ATOM 0 HA VAL A 15 4.835 6.515 6.856 1.00 0.00 H new ATOM 0 HB VAL A 15 6.421 5.501 4.684 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.092 7.570 3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.383 7.175 3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.812 8.465 4.367 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.151 7.011 5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.874 7.863 6.578 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.234 6.158 6.942 1.00 0.00 H new ATOM 219 N CYS A 16 3.418 7.199 3.979 1.00 0.00 N ATOM 220 CA CYS A 16 2.420 8.125 3.370 1.00 0.00 C ATOM 221 C CYS A 16 1.172 8.213 4.253 1.00 0.00 C ATOM 222 O CYS A 16 0.479 9.212 4.267 1.00 0.00 O ATOM 223 CB CYS A 16 2.078 7.498 2.018 1.00 0.00 C ATOM 224 SG CYS A 16 1.068 8.651 1.056 1.00 0.00 S ATOM 0 H CYS A 16 3.805 6.501 3.343 1.00 0.00 H new ATOM 0 HA CYS A 16 2.805 9.139 3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.992 7.258 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.540 6.562 2.165 1.00 0.00 H new ATOM 229 N ARG A 17 0.879 7.176 4.988 1.00 0.00 N ATOM 230 CA ARG A 17 -0.327 7.202 5.866 1.00 0.00 C ATOM 231 C ARG A 17 0.027 7.780 7.241 1.00 0.00 C ATOM 232 O ARG A 17 -0.840 8.124 8.021 1.00 0.00 O ATOM 233 CB ARG A 17 -0.755 5.739 5.989 1.00 0.00 C ATOM 234 CG ARG A 17 -2.255 5.667 6.283 1.00 0.00 C ATOM 235 CD ARG A 17 -3.042 6.023 5.020 1.00 0.00 C ATOM 236 NE ARG A 17 -3.756 7.287 5.355 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.043 7.272 5.572 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.867 7.031 4.589 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.505 7.499 6.771 1.00 0.00 N ATOM 0 H ARG A 17 1.421 6.312 5.019 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.122 7.827 5.459 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.529 5.204 5.066 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.194 5.251 6.786 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.522 4.666 6.620 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.511 6.354 7.089 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.378 6.159 4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.743 5.232 4.756 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.239 8.164 5.415 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.505 6.854 3.652 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.873 7.019 4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.860 7.688 7.539 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.511 7.487 6.941 1.00 0.00 H new ATOM 253 N LEU A 18 1.292 7.886 7.545 1.00 0.00 N ATOM 254 CA LEU A 18 1.697 8.438 8.871 1.00 0.00 C ATOM 255 C LEU A 18 1.074 9.821 9.110 1.00 0.00 C ATOM 256 O LEU A 18 0.596 10.096 10.191 1.00 0.00 O ATOM 257 CB LEU A 18 3.223 8.538 8.816 1.00 0.00 C ATOM 258 CG LEU A 18 3.772 8.687 10.236 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.325 10.030 10.817 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.236 7.550 11.110 1.00 0.00 C ATOM 0 H LEU A 18 2.062 7.615 6.934 1.00 0.00 H new ATOM 0 HA LEU A 18 1.356 7.804 9.689 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.640 7.648 8.344 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.521 9.392 8.207 1.00 0.00 H new ATOM 0 HG LEU A 18 4.861 8.646 10.212 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.716 10.137 11.829 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.704 10.840 10.194 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.236 10.071 10.842 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.626 7.654 12.122 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.147 7.592 11.135 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.553 6.593 10.696 1.00 0.00 H new ATOM 272 N PRO A 19 1.100 10.656 8.099 1.00 0.00 N ATOM 273 CA PRO A 19 0.530 12.016 8.241 1.00 0.00 C ATOM 274 C PRO A 19 -1.000 11.963 8.201 1.00 0.00 C ATOM 275 O PRO A 19 -1.651 11.822 9.217 1.00 0.00 O ATOM 276 CB PRO A 19 1.083 12.768 7.036 1.00 0.00 C ATOM 277 CG PRO A 19 1.379 11.713 6.016 1.00 0.00 C ATOM 278 CD PRO A 19 1.649 10.425 6.755 1.00 0.00 C ATOM 0 HA PRO A 19 0.791 12.492 9.186 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.360 13.490 6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.982 13.325 7.298 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.537 11.594 5.334 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.241 11.996 5.412 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.166 9.578 6.268 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.716 10.204 6.793 1.00 0.00 H new ATOM 286 N GLY A 20 -1.578 12.075 7.037 1.00 0.00 N ATOM 287 CA GLY A 20 -3.066 12.031 6.936 1.00 0.00 C ATOM 288 C GLY A 20 -3.482 12.061 5.465 1.00 0.00 C ATOM 289 O GLY A 20 -4.245 12.907 5.043 1.00 0.00 O ATOM 0 H GLY A 20 -1.086 12.195 6.152 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.446 11.128 7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.502 12.879 7.465 1.00 0.00 H new ATOM 293 N THR A 21 -2.988 11.142 4.681 1.00 0.00 N ATOM 294 CA THR A 21 -3.356 11.116 3.237 1.00 0.00 C ATOM 295 C THR A 21 -4.314 9.954 2.960 1.00 0.00 C ATOM 296 O THR A 21 -4.219 8.912 3.577 1.00 0.00 O ATOM 297 CB THR A 21 -2.033 10.909 2.496 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.954 11.262 3.352 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.001 11.786 1.244 1.00 0.00 C ATOM 0 H THR A 21 -2.345 10.408 4.978 1.00 0.00 H new ATOM 0 HA THR A 21 -3.862 12.028 2.921 1.00 0.00 H new ATOM 0 HB THR A 21 -1.940 9.863 2.204 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.556 10.450 3.729 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.058 11.636 0.719 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.828 11.515 0.588 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.094 12.833 1.531 1.00 0.00 H new ATOM 307 N PRO A 22 -5.209 10.174 2.037 1.00 0.00 N ATOM 308 CA PRO A 22 -6.195 9.129 1.672 1.00 0.00 C ATOM 309 C PRO A 22 -5.513 8.000 0.893 1.00 0.00 C ATOM 310 O PRO A 22 -4.706 8.236 0.016 1.00 0.00 O ATOM 311 CB PRO A 22 -7.202 9.875 0.800 1.00 0.00 C ATOM 312 CG PRO A 22 -6.448 11.040 0.244 1.00 0.00 C ATOM 313 CD PRO A 22 -5.385 11.401 1.251 1.00 0.00 C ATOM 0 HA PRO A 22 -6.662 8.656 2.536 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.583 9.236 0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.062 10.204 1.384 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.999 10.785 -0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.116 11.884 0.070 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.457 11.699 0.763 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.697 12.236 1.879 1.00 0.00 H new ATOM 321 N GLU A 23 -5.826 6.774 1.220 1.00 0.00 N ATOM 322 CA GLU A 23 -5.198 5.617 0.515 1.00 0.00 C ATOM 323 C GLU A 23 -5.066 5.901 -0.985 1.00 0.00 C ATOM 324 O GLU A 23 -4.037 5.662 -1.585 1.00 0.00 O ATOM 325 CB GLU A 23 -6.156 4.450 0.752 1.00 0.00 C ATOM 326 CG GLU A 23 -5.777 3.732 2.048 1.00 0.00 C ATOM 327 CD GLU A 23 -7.033 3.140 2.689 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.834 3.909 3.196 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.173 1.929 2.663 1.00 0.00 O ATOM 0 H GLU A 23 -6.493 6.523 1.949 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.193 5.411 0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.182 4.814 0.813 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.114 3.755 -0.087 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.055 2.942 1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.299 4.429 2.736 1.00 0.00 H new ATOM 336 N ALA A 24 -6.104 6.402 -1.593 1.00 0.00 N ATOM 337 CA ALA A 24 -6.048 6.692 -3.057 1.00 0.00 C ATOM 338 C ALA A 24 -4.813 7.528 -3.405 1.00 0.00 C ATOM 339 O ALA A 24 -4.192 7.336 -4.432 1.00 0.00 O ATOM 340 CB ALA A 24 -7.320 7.488 -3.346 1.00 0.00 C ATOM 0 H ALA A 24 -6.991 6.624 -1.141 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.982 5.778 -3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.357 7.743 -4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.192 6.888 -3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.320 8.403 -2.753 1.00 0.00 H new ATOM 346 N LEU A 25 -4.458 8.464 -2.567 1.00 0.00 N ATOM 347 CA LEU A 25 -3.277 9.318 -2.861 1.00 0.00 C ATOM 348 C LEU A 25 -1.977 8.528 -2.685 1.00 0.00 C ATOM 349 O LEU A 25 -1.067 8.630 -3.482 1.00 0.00 O ATOM 350 CB LEU A 25 -3.366 10.448 -1.839 1.00 0.00 C ATOM 351 CG LEU A 25 -3.379 11.791 -2.567 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.788 12.385 -2.517 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.397 12.749 -1.888 1.00 0.00 C ATOM 0 H LEU A 25 -4.937 8.673 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.273 9.684 -3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.269 10.339 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.519 10.401 -1.154 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.084 11.644 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.798 13.343 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.488 11.703 -3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.084 12.532 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.406 13.707 -2.407 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.692 12.896 -0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.393 12.326 -1.924 1.00 0.00 H new ATOM 365 N CYS A 26 -1.880 7.745 -1.647 1.00 0.00 N ATOM 366 CA CYS A 26 -0.633 6.958 -1.424 1.00 0.00 C ATOM 367 C CYS A 26 -0.564 5.782 -2.403 1.00 0.00 C ATOM 368 O CYS A 26 0.482 5.461 -2.930 1.00 0.00 O ATOM 369 CB CYS A 26 -0.733 6.455 0.015 1.00 0.00 C ATOM 370 SG CYS A 26 -0.793 7.868 1.144 1.00 0.00 S ATOM 0 H CYS A 26 -2.608 7.615 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 26 0.265 7.555 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.625 5.841 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.123 5.823 0.251 1.00 0.00 H new ATOM 375 N ALA A 27 -1.671 5.136 -2.651 1.00 0.00 N ATOM 376 CA ALA A 27 -1.665 3.982 -3.595 1.00 0.00 C ATOM 377 C ALA A 27 -1.192 4.433 -4.980 1.00 0.00 C ATOM 378 O ALA A 27 -0.430 3.754 -5.639 1.00 0.00 O ATOM 379 CB ALA A 27 -3.118 3.507 -3.651 1.00 0.00 C ATOM 0 H ALA A 27 -2.578 5.357 -2.241 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.990 3.189 -3.273 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.197 2.656 -4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.442 3.209 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.752 4.317 -4.011 1.00 0.00 H new ATOM 385 N THR A 28 -1.641 5.574 -5.427 1.00 0.00 N ATOM 386 CA THR A 28 -1.219 6.066 -6.771 1.00 0.00 C ATOM 387 C THR A 28 0.219 6.590 -6.717 1.00 0.00 C ATOM 388 O THR A 28 0.893 6.682 -7.723 1.00 0.00 O ATOM 389 CB THR A 28 -2.190 7.202 -7.100 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.495 6.670 -7.279 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.743 7.905 -8.383 1.00 0.00 C ATOM 0 H THR A 28 -2.281 6.187 -4.921 1.00 0.00 H new ATOM 0 HA THR A 28 -1.242 5.278 -7.524 1.00 0.00 H new ATOM 0 HB THR A 28 -2.199 7.921 -6.280 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.005 6.769 -6.448 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.436 8.714 -8.615 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.742 8.314 -8.244 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.732 7.189 -9.205 1.00 0.00 H new ATOM 399 N TYR A 29 0.693 6.932 -5.550 1.00 0.00 N ATOM 400 CA TYR A 29 2.088 7.450 -5.434 1.00 0.00 C ATOM 401 C TYR A 29 3.077 6.287 -5.319 1.00 0.00 C ATOM 402 O TYR A 29 4.254 6.432 -5.582 1.00 0.00 O ATOM 403 CB TYR A 29 2.095 8.284 -4.154 1.00 0.00 C ATOM 404 CG TYR A 29 3.096 9.406 -4.287 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.346 9.307 -3.663 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.775 10.547 -5.032 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.274 10.349 -3.783 1.00 0.00 C ATOM 408 CE2 TYR A 29 3.702 11.589 -5.153 1.00 0.00 C ATOM 409 CZ TYR A 29 4.952 11.489 -4.529 1.00 0.00 C ATOM 410 OH TYR A 29 5.866 12.517 -4.647 1.00 0.00 O ATOM 0 H TYR A 29 0.176 6.876 -4.672 1.00 0.00 H new ATOM 0 HA TYR A 29 2.384 8.035 -6.305 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.101 8.690 -3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.349 7.656 -3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.594 8.427 -3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.811 10.623 -5.514 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.237 10.273 -3.300 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.454 12.469 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 29 5.485 13.232 -5.199 1.00 0.00 H new ATOM 420 N THR A 30 2.608 5.135 -4.922 1.00 0.00 N ATOM 421 CA THR A 30 3.524 3.966 -4.785 1.00 0.00 C ATOM 422 C THR A 30 3.074 2.827 -5.703 1.00 0.00 C ATOM 423 O THR A 30 3.818 1.906 -5.973 1.00 0.00 O ATOM 424 CB THR A 30 3.411 3.551 -3.317 1.00 0.00 C ATOM 425 OG1 THR A 30 2.042 3.387 -2.977 1.00 0.00 O ATOM 426 CG2 THR A 30 4.034 4.630 -2.431 1.00 0.00 C ATOM 0 H THR A 30 1.632 4.953 -4.687 1.00 0.00 H new ATOM 0 HA THR A 30 4.549 4.208 -5.065 1.00 0.00 H new ATOM 0 HB THR A 30 3.938 2.610 -3.163 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.687 4.233 -2.632 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.953 4.334 -1.385 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.085 4.754 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.509 5.573 -2.582 1.00 0.00 H new ATOM 434 N GLY A 31 1.863 2.881 -6.186 1.00 0.00 N ATOM 435 CA GLY A 31 1.373 1.798 -7.085 1.00 0.00 C ATOM 436 C GLY A 31 0.922 0.602 -6.247 1.00 0.00 C ATOM 437 O GLY A 31 1.359 -0.514 -6.453 1.00 0.00 O ATOM 0 H GLY A 31 1.193 3.627 -5.998 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.545 2.163 -7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.163 1.496 -7.772 1.00 0.00 H new ATOM 441 N CYS A 32 0.052 0.823 -5.301 1.00 0.00 N ATOM 442 CA CYS A 32 -0.426 -0.303 -4.448 1.00 0.00 C ATOM 443 C CYS A 32 -1.923 -0.533 -4.668 1.00 0.00 C ATOM 444 O CYS A 32 -2.540 0.092 -5.507 1.00 0.00 O ATOM 445 CB CYS A 32 -0.159 0.147 -3.011 1.00 0.00 C ATOM 446 SG CYS A 32 0.396 -1.269 -2.029 1.00 0.00 S ATOM 0 H CYS A 32 -0.349 1.735 -5.081 1.00 0.00 H new ATOM 0 HA CYS A 32 0.078 -1.241 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.598 0.931 -2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.064 0.572 -2.577 1.00 0.00 H new ATOM 451 N ILE A 33 -2.512 -1.425 -3.919 1.00 0.00 N ATOM 452 CA ILE A 33 -3.969 -1.690 -4.088 1.00 0.00 C ATOM 453 C ILE A 33 -4.628 -1.938 -2.728 1.00 0.00 C ATOM 454 O ILE A 33 -4.022 -2.471 -1.820 1.00 0.00 O ATOM 455 CB ILE A 33 -4.047 -2.944 -4.959 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.335 -4.100 -4.253 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.370 -2.675 -6.304 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.264 -5.315 -4.199 1.00 0.00 C ATOM 0 H ILE A 33 -2.049 -1.980 -3.199 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.490 -0.846 -4.541 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.092 -3.206 -5.124 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.417 -4.354 -4.783 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.048 -3.803 -3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.426 -3.569 -6.925 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.876 -1.851 -6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.325 -2.412 -6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.757 -6.139 -3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.169 -5.057 -3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.528 -5.616 -5.213 1.00 0.00 H new ATOM 470 N ILE A 34 -5.865 -1.550 -2.585 1.00 0.00 N ATOM 471 CA ILE A 34 -6.568 -1.757 -1.287 1.00 0.00 C ATOM 472 C ILE A 34 -7.731 -2.736 -1.468 1.00 0.00 C ATOM 473 O ILE A 34 -8.441 -2.696 -2.453 1.00 0.00 O ATOM 474 CB ILE A 34 -7.086 -0.374 -0.902 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.937 0.633 -0.974 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.641 -0.411 0.523 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.226 1.665 -2.066 1.00 0.00 C ATOM 0 H ILE A 34 -6.420 -1.098 -3.311 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.916 -2.178 -0.522 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.878 -0.078 -1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.816 1.131 -0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.001 0.117 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.010 0.578 0.795 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.458 -1.131 0.577 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.851 -0.706 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.406 2.382 -2.116 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.325 1.160 -3.027 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.153 2.190 -1.835 1.00 0.00 H new ATOM 489 N ILE A 35 -7.930 -3.617 -0.527 1.00 0.00 N ATOM 490 CA ILE A 35 -9.046 -4.599 -0.650 1.00 0.00 C ATOM 491 C ILE A 35 -9.490 -5.078 0.736 1.00 0.00 C ATOM 492 O ILE A 35 -8.702 -5.624 1.484 1.00 0.00 O ATOM 493 CB ILE A 35 -8.458 -5.758 -1.455 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.085 -6.125 -0.886 1.00 0.00 C ATOM 495 CG2 ILE A 35 -8.306 -5.340 -2.918 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.090 -7.588 -0.443 1.00 0.00 C ATOM 0 H ILE A 35 -7.369 -3.700 0.321 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.925 -4.169 -1.130 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.123 -6.619 -1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.313 -5.965 -1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.845 -5.479 -0.041 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.887 -6.167 -3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.282 -5.075 -3.324 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.640 -4.479 -2.983 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.112 -7.849 -0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.851 -7.733 0.324 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.310 -8.226 -1.299 1.00 0.00 H new ATOM 508 N PRO A 36 -10.744 -4.857 1.033 1.00 0.00 N ATOM 509 CA PRO A 36 -11.298 -5.272 2.345 1.00 0.00 C ATOM 510 C PRO A 36 -11.473 -6.794 2.402 1.00 0.00 C ATOM 511 O PRO A 36 -12.547 -7.294 2.667 1.00 0.00 O ATOM 512 CB PRO A 36 -12.654 -4.570 2.398 1.00 0.00 C ATOM 513 CG PRO A 36 -13.031 -4.346 0.969 1.00 0.00 C ATOM 514 CD PRO A 36 -11.751 -4.206 0.188 1.00 0.00 C ATOM 0 HA PRO A 36 -10.651 -5.011 3.182 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.396 -5.183 2.910 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.589 -3.627 2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.623 -5.180 0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.643 -3.450 0.868 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.824 -4.687 -0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.505 -3.159 0.009 1.00 0.00 H new ATOM 522 N GLY A 37 -10.425 -7.532 2.160 1.00 0.00 N ATOM 523 CA GLY A 37 -10.536 -9.019 2.204 1.00 0.00 C ATOM 524 C GLY A 37 -9.606 -9.570 3.287 1.00 0.00 C ATOM 525 O GLY A 37 -8.976 -8.828 4.015 1.00 0.00 O ATOM 0 H GLY A 37 -9.498 -7.172 1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.565 -9.311 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.273 -9.442 1.235 1.00 0.00 H new ATOM 529 N ALA A 38 -9.515 -10.868 3.402 1.00 0.00 N ATOM 530 CA ALA A 38 -8.626 -11.466 4.440 1.00 0.00 C ATOM 531 C ALA A 38 -7.156 -11.219 4.087 1.00 0.00 C ATOM 532 O ALA A 38 -6.552 -10.266 4.537 1.00 0.00 O ATOM 533 CB ALA A 38 -8.939 -12.962 4.415 1.00 0.00 C ATOM 0 H ALA A 38 -10.018 -11.540 2.822 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.792 -11.031 5.425 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.323 -13.475 5.154 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.992 -13.117 4.650 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.725 -13.362 3.424 1.00 0.00 H new ATOM 539 N THR A 39 -6.577 -12.072 3.286 1.00 0.00 N ATOM 540 CA THR A 39 -5.146 -11.887 2.907 1.00 0.00 C ATOM 541 C THR A 39 -5.024 -11.633 1.402 1.00 0.00 C ATOM 542 O THR A 39 -5.995 -11.691 0.673 1.00 0.00 O ATOM 543 CB THR A 39 -4.462 -13.203 3.285 1.00 0.00 C ATOM 544 OG1 THR A 39 -3.053 -13.032 3.236 1.00 0.00 O ATOM 545 CG2 THR A 39 -4.881 -14.298 2.304 1.00 0.00 C ATOM 0 H THR A 39 -7.032 -12.888 2.878 1.00 0.00 H new ATOM 0 HA THR A 39 -4.694 -11.032 3.410 1.00 0.00 H new ATOM 0 HB THR A 39 -4.758 -13.491 4.294 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.613 -13.873 3.479 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.393 -15.235 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.963 -14.427 2.344 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.586 -14.014 1.294 1.00 0.00 H new ATOM 553 N CYS A 40 -3.840 -11.352 0.931 1.00 0.00 N ATOM 554 CA CYS A 40 -3.658 -11.096 -0.527 1.00 0.00 C ATOM 555 C CYS A 40 -2.861 -12.235 -1.170 1.00 0.00 C ATOM 556 O CYS A 40 -2.183 -12.979 -0.489 1.00 0.00 O ATOM 557 CB CYS A 40 -2.876 -9.784 -0.602 1.00 0.00 C ATOM 558 SG CYS A 40 -3.923 -8.496 -1.324 1.00 0.00 S ATOM 0 H CYS A 40 -2.991 -11.288 1.492 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.608 -11.036 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.549 -9.486 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.978 -9.918 -1.205 1.00 0.00 H new ATOM 563 N PRO A 41 -2.971 -12.332 -2.468 1.00 0.00 N ATOM 564 CA PRO A 41 -2.253 -13.392 -3.217 1.00 0.00 C ATOM 565 C PRO A 41 -0.753 -13.089 -3.266 1.00 0.00 C ATOM 566 O PRO A 41 -0.343 -11.973 -3.518 1.00 0.00 O ATOM 567 CB PRO A 41 -2.871 -13.326 -4.612 1.00 0.00 C ATOM 568 CG PRO A 41 -3.394 -11.930 -4.738 1.00 0.00 C ATOM 569 CD PRO A 41 -3.767 -11.473 -3.350 1.00 0.00 C ATOM 0 HA PRO A 41 -2.347 -14.378 -2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.130 -13.541 -5.382 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.670 -14.059 -4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.640 -11.273 -5.171 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.260 -11.901 -5.400 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.531 -10.419 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.835 -11.591 -3.164 1.00 0.00 H new ATOM 577 N GLY A 42 0.068 -14.074 -3.022 1.00 0.00 N ATOM 578 CA GLY A 42 1.541 -13.846 -3.050 1.00 0.00 C ATOM 579 C GLY A 42 1.918 -13.046 -4.298 1.00 0.00 C ATOM 580 O GLY A 42 2.776 -12.186 -4.260 1.00 0.00 O ATOM 0 H GLY A 42 -0.218 -15.028 -2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.852 -13.308 -2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.066 -14.801 -3.047 1.00 0.00 H new ATOM 584 N ASP A 43 1.288 -13.323 -5.407 1.00 0.00 N ATOM 585 CA ASP A 43 1.616 -12.577 -6.657 1.00 0.00 C ATOM 586 C ASP A 43 1.644 -11.070 -6.385 1.00 0.00 C ATOM 587 O ASP A 43 2.325 -10.322 -7.059 1.00 0.00 O ATOM 588 CB ASP A 43 0.490 -12.924 -7.631 1.00 0.00 C ATOM 589 CG ASP A 43 0.599 -12.040 -8.875 1.00 0.00 C ATOM 590 OD1 ASP A 43 -0.149 -11.080 -8.963 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.430 -12.337 -9.717 1.00 0.00 O ATOM 0 H ASP A 43 0.561 -14.032 -5.502 1.00 0.00 H new ATOM 0 HA ASP A 43 2.596 -12.845 -7.052 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.550 -13.975 -7.913 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.478 -12.777 -7.151 1.00 0.00 H new ATOM 596 N TYR A 44 0.908 -10.619 -5.407 1.00 0.00 N ATOM 597 CA TYR A 44 0.893 -9.160 -5.097 1.00 0.00 C ATOM 598 C TYR A 44 0.918 -8.936 -3.582 1.00 0.00 C ATOM 599 O TYR A 44 0.797 -7.822 -3.109 1.00 0.00 O ATOM 600 CB TYR A 44 -0.419 -8.645 -5.693 1.00 0.00 C ATOM 601 CG TYR A 44 -0.131 -7.493 -6.625 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.585 -6.381 -6.167 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.585 -7.536 -7.950 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.849 -5.312 -7.033 1.00 0.00 C ATOM 605 CE2 TYR A 44 -0.320 -6.469 -8.816 1.00 0.00 C ATOM 606 CZ TYR A 44 0.396 -5.356 -8.357 1.00 0.00 C ATOM 607 OH TYR A 44 0.655 -4.303 -9.209 1.00 0.00 O ATOM 0 H TYR A 44 0.317 -11.196 -4.809 1.00 0.00 H new ATOM 0 HA TYR A 44 1.761 -8.643 -5.506 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.925 -9.446 -6.233 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.091 -8.324 -4.897 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.934 -6.347 -5.146 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.140 -8.393 -8.303 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.402 -4.454 -6.679 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.667 -6.504 -9.838 1.00 0.00 H new ATOM 0 HH TYR A 44 0.272 -4.494 -10.091 1.00 0.00 H new ATOM 617 N ALA A 45 1.076 -9.980 -2.816 1.00 0.00 N ATOM 618 CA ALA A 45 1.109 -9.815 -1.334 1.00 0.00 C ATOM 619 C ALA A 45 2.549 -9.602 -0.859 1.00 0.00 C ATOM 620 O ALA A 45 3.255 -10.538 -0.542 1.00 0.00 O ATOM 621 CB ALA A 45 0.544 -11.122 -0.773 1.00 0.00 C ATOM 0 H ALA A 45 1.183 -10.938 -3.150 1.00 0.00 H new ATOM 0 HA ALA A 45 0.534 -8.951 -1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.536 -11.077 0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.473 -11.265 -1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.166 -11.956 -1.097 1.00 0.00 H new ATOM 627 N ASN A 46 2.989 -8.373 -0.808 1.00 0.00 N ATOM 628 CA ASN A 46 4.382 -8.096 -0.353 1.00 0.00 C ATOM 629 C ASN A 46 4.539 -6.611 -0.009 1.00 0.00 C ATOM 630 O ASN A 46 5.536 -6.269 0.606 1.00 0.00 O ATOM 631 CB ASN A 46 5.270 -8.467 -1.542 1.00 0.00 C ATOM 632 CG ASN A 46 5.583 -9.964 -1.501 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.888 -10.504 -0.456 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.519 -10.662 -2.602 1.00 0.00 N ATOM 635 OXT ASN A 46 3.662 -5.844 -0.366 1.00 0.00 O ATOM 0 H ASN A 46 2.444 -7.549 -1.062 1.00 0.00 H new ATOM 0 HA ASN A 46 4.644 -8.660 0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.768 -8.216 -2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.195 -7.891 -1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.725 -11.661 -2.585 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.263 -10.209 -3.479 1.00 0.00 H new TER 642 ASN A 46