USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 ASN : amide:sc= -2.36! X(o=-2.4!,f=-2) USER MOD Set 2.1: A 25 TYR OH : rot 42:sc= 0.235 USER MOD Set 2.2: A 35 GLN : amide:sc= -4.89! C(o=-4.7!,f=-14!) USER MOD Single : A 1 ALA N :NH3+ -127:sc= 0.236 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.251 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -42:sc= 0.0679 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.355 USER MOD Single : A 27 ASN : amide:sc= 0.305 K(o=0.3,f=-11!) USER MOD Single : A 32 SER OG : rot -67:sc= 0.276 USER MOD Single : A 34 GLN : amide:sc= -0.717 K(o=-0.72,f=-4) USER MOD Single : A 37 GLN : amide:sc= -1.97 X(o=-2,f=-2.2) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 46 HIS : no HE2:sc= 0.728 K(o=0.73,f=-5.1!) USER MOD Single : A 47 MET CE :methyl -164:sc= -0.0802 (180deg=-0.427) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.993 -7.147 -1.749 1.00 0.00 N ATOM 2 CA ALA A 1 -11.764 -7.375 -2.545 1.00 0.00 C ATOM 3 C ALA A 1 -11.317 -8.829 -2.451 1.00 0.00 C ATOM 4 O ALA A 1 -11.435 -9.579 -3.423 1.00 0.00 O ATOM 5 CB ALA A 1 -10.648 -6.446 -2.095 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.717 -6.701 -2.348 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.350 -8.057 -1.394 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.776 -6.523 -0.946 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.995 -7.155 -3.587 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.756 -6.632 -2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.962 -5.410 -2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.424 -6.629 -1.044 1.00 0.00 H new ATOM 13 N GLU A 2 -10.812 -9.217 -1.273 1.00 0.00 N ATOM 14 CA GLU A 2 -10.336 -10.579 -1.008 1.00 0.00 C ATOM 15 C GLU A 2 -9.046 -10.873 -1.763 1.00 0.00 C ATOM 16 O GLU A 2 -7.986 -11.007 -1.154 1.00 0.00 O ATOM 17 CB GLU A 2 -11.404 -11.631 -1.338 1.00 0.00 C ATOM 18 CG GLU A 2 -12.477 -11.779 -0.270 1.00 0.00 C ATOM 19 CD GLU A 2 -13.138 -10.469 0.095 1.00 0.00 C ATOM 20 OE1 GLU A 2 -12.818 -9.917 1.167 1.00 0.00 O ATOM 21 OE2 GLU A 2 -13.975 -9.976 -0.690 1.00 0.00 O ATOM 0 H GLU A 2 -10.722 -8.591 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 2 -10.128 -10.639 0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -11.880 -11.367 -2.282 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -10.917 -12.595 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.237 -12.477 -0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.033 -12.216 0.624 1.00 0.00 H new ATOM 29 N ASP A 3 -9.126 -10.958 -3.081 1.00 0.00 N ATOM 30 CA ASP A 3 -7.952 -11.233 -3.883 1.00 0.00 C ATOM 31 C ASP A 3 -7.683 -10.102 -4.860 1.00 0.00 C ATOM 32 O ASP A 3 -8.452 -9.872 -5.793 1.00 0.00 O ATOM 33 CB ASP A 3 -8.133 -12.535 -4.663 1.00 0.00 C ATOM 34 CG ASP A 3 -7.770 -13.769 -3.860 1.00 0.00 C ATOM 35 OD1 ASP A 3 -8.628 -14.268 -3.100 1.00 0.00 O ATOM 36 OD2 ASP A 3 -6.632 -14.260 -4.003 1.00 0.00 O ATOM 0 H ASP A 3 -9.988 -10.841 -3.613 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.103 -11.327 -3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.170 -12.614 -4.989 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.518 -12.501 -5.562 1.00 0.00 H new ATOM 42 N CYS A 4 -6.595 -9.399 -4.626 1.00 0.00 N ATOM 43 CA CYS A 4 -6.066 -8.439 -5.578 1.00 0.00 C ATOM 44 C CYS A 4 -4.570 -8.310 -5.338 1.00 0.00 C ATOM 45 O CYS A 4 -4.140 -8.042 -4.222 1.00 0.00 O ATOM 46 CB CYS A 4 -6.783 -7.084 -5.468 1.00 0.00 C ATOM 47 SG CYS A 4 -6.407 -6.104 -3.974 1.00 0.00 S ATOM 0 H CYS A 4 -6.049 -9.476 -3.768 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.242 -8.790 -6.595 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.528 -6.488 -6.344 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.858 -7.259 -5.503 1.00 0.00 H new ATOM 52 N VAL A 5 -3.768 -8.524 -6.362 1.00 0.00 N ATOM 53 CA VAL A 5 -2.337 -8.578 -6.172 1.00 0.00 C ATOM 54 C VAL A 5 -1.676 -7.280 -6.600 1.00 0.00 C ATOM 55 O VAL A 5 -1.893 -6.791 -7.711 1.00 0.00 O ATOM 56 CB VAL A 5 -1.724 -9.756 -6.954 1.00 0.00 C ATOM 57 CG1 VAL A 5 -0.215 -9.775 -6.805 1.00 0.00 C ATOM 58 CG2 VAL A 5 -2.324 -11.078 -6.495 1.00 0.00 C ATOM 0 H VAL A 5 -4.081 -8.662 -7.323 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.155 -8.726 -5.108 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.960 -9.621 -8.009 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.195 -10.615 -7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.200 -8.844 -7.190 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.045 -9.880 -5.752 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.877 -11.896 -7.060 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.124 -11.219 -5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.401 -11.067 -6.663 1.00 0.00 H new ATOM 68 N GLY A 6 -0.904 -6.708 -5.690 1.00 0.00 N ATOM 69 CA GLY A 6 -0.145 -5.520 -5.991 1.00 0.00 C ATOM 70 C GLY A 6 -0.595 -4.359 -5.146 1.00 0.00 C ATOM 71 O GLY A 6 -0.499 -4.397 -3.920 1.00 0.00 O ATOM 0 H GLY A 6 -0.791 -7.053 -4.737 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.915 -5.709 -5.820 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.258 -5.271 -7.046 1.00 0.00 H new ATOM 75 N ARG A 7 -1.086 -3.327 -5.798 1.00 0.00 N ATOM 76 CA ARG A 7 -1.662 -2.206 -5.096 1.00 0.00 C ATOM 77 C ARG A 7 -3.007 -1.847 -5.703 1.00 0.00 C ATOM 78 O ARG A 7 -3.152 -1.793 -6.924 1.00 0.00 O ATOM 79 CB ARG A 7 -0.728 -0.994 -5.139 1.00 0.00 C ATOM 80 CG ARG A 7 -0.588 -0.373 -6.518 1.00 0.00 C ATOM 81 CD ARG A 7 0.240 0.892 -6.471 1.00 0.00 C ATOM 82 NE ARG A 7 0.186 1.626 -7.730 1.00 0.00 N ATOM 83 CZ ARG A 7 1.164 2.413 -8.171 1.00 0.00 C ATOM 84 NH1 ARG A 7 2.290 2.513 -7.479 1.00 0.00 N ATOM 85 NH2 ARG A 7 1.014 3.091 -9.303 1.00 0.00 N ATOM 0 H ARG A 7 -1.097 -3.243 -6.815 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.803 -2.492 -4.054 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.098 -0.238 -4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.258 -1.295 -4.785 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.123 -1.089 -7.196 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.576 -0.148 -6.920 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.118 1.530 -5.663 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.275 0.640 -6.242 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.650 1.530 -8.306 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.404 1.988 -6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.042 3.115 -7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.148 3.009 -9.836 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.765 3.694 -9.640 1.00 0.00 H new ATOM 99 N LYS A 8 -3.994 -1.629 -4.861 1.00 0.00 N ATOM 100 CA LYS A 8 -5.229 -1.054 -5.323 1.00 0.00 C ATOM 101 C LYS A 8 -5.213 0.423 -4.960 1.00 0.00 C ATOM 102 O LYS A 8 -5.069 0.776 -3.792 1.00 0.00 O ATOM 103 CB LYS A 8 -6.427 -1.772 -4.708 1.00 0.00 C ATOM 104 CG LYS A 8 -7.751 -1.430 -5.361 1.00 0.00 C ATOM 105 CD LYS A 8 -7.681 -1.532 -6.882 1.00 0.00 C ATOM 106 CE LYS A 8 -7.304 -2.929 -7.360 1.00 0.00 C ATOM 107 NZ LYS A 8 -8.394 -3.917 -7.141 1.00 0.00 N ATOM 0 H LYS A 8 -3.962 -1.840 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.323 -1.167 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.267 -2.848 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.481 -1.524 -3.648 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.524 -2.102 -4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.044 -0.419 -5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.647 -1.256 -7.306 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.951 -0.815 -7.257 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.058 -2.893 -8.421 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.407 -3.260 -6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.090 -4.851 -7.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.613 -3.973 -6.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.243 -3.618 -7.662 1.00 0.00 H new ATOM 121 N ALA A 9 -5.357 1.280 -5.956 1.00 0.00 N ATOM 122 CA ALA A 9 -4.995 2.682 -5.806 1.00 0.00 C ATOM 123 C ALA A 9 -6.012 3.488 -5.006 1.00 0.00 C ATOM 124 O ALA A 9 -7.216 3.453 -5.266 1.00 0.00 O ATOM 125 CB ALA A 9 -4.782 3.314 -7.174 1.00 0.00 C ATOM 0 H ALA A 9 -5.721 1.032 -6.876 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.067 2.705 -5.235 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.512 4.363 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.981 2.791 -7.696 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.701 3.242 -7.755 1.00 0.00 H new ATOM 131 N CYS A 10 -5.499 4.197 -4.012 1.00 0.00 N ATOM 132 CA CYS A 10 -6.268 5.183 -3.273 1.00 0.00 C ATOM 133 C CYS A 10 -5.591 6.538 -3.464 1.00 0.00 C ATOM 134 O CYS A 10 -4.368 6.600 -3.597 1.00 0.00 O ATOM 135 CB CYS A 10 -6.314 4.804 -1.785 1.00 0.00 C ATOM 136 SG CYS A 10 -7.112 6.037 -0.702 1.00 0.00 S ATOM 0 H CYS A 10 -4.534 4.103 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.294 5.224 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.842 3.856 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.295 4.640 -1.435 1.00 0.00 H new ATOM 141 N THR A 11 -6.356 7.623 -3.480 1.00 0.00 N ATOM 142 CA THR A 11 -5.779 8.932 -3.751 1.00 0.00 C ATOM 143 C THR A 11 -6.593 10.057 -3.114 1.00 0.00 C ATOM 144 O THR A 11 -7.405 10.708 -3.772 1.00 0.00 O ATOM 145 CB THR A 11 -5.662 9.185 -5.269 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.088 8.045 -5.921 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.797 10.403 -5.537 1.00 0.00 C ATOM 0 H THR A 11 -7.362 7.623 -3.311 1.00 0.00 H new ATOM 0 HA THR A 11 -4.783 8.931 -3.307 1.00 0.00 H new ATOM 0 HB THR A 11 -6.663 9.360 -5.663 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.021 8.218 -6.883 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.724 10.568 -6.612 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.244 11.278 -5.065 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.801 10.239 -5.127 1.00 0.00 H new ATOM 155 N ARG A 12 -6.394 10.256 -1.820 1.00 0.00 N ATOM 156 CA ARG A 12 -6.944 11.419 -1.128 1.00 0.00 C ATOM 157 C ARG A 12 -5.805 12.309 -0.625 1.00 0.00 C ATOM 158 O ARG A 12 -5.946 13.526 -0.508 1.00 0.00 O ATOM 159 CB ARG A 12 -7.844 10.985 0.036 1.00 0.00 C ATOM 160 CG ARG A 12 -7.144 10.105 1.058 1.00 0.00 C ATOM 161 CD ARG A 12 -8.076 9.717 2.191 1.00 0.00 C ATOM 162 NE ARG A 12 -7.413 8.865 3.178 1.00 0.00 N ATOM 163 CZ ARG A 12 -7.995 8.431 4.297 1.00 0.00 C ATOM 164 NH1 ARG A 12 -9.219 8.831 4.616 1.00 0.00 N ATOM 165 NH2 ARG A 12 -7.338 7.616 5.111 1.00 0.00 N ATOM 0 H ARG A 12 -5.855 9.628 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.554 11.988 -1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.227 11.874 0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.705 10.448 -0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.770 9.205 0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.279 10.632 1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.447 10.618 2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.943 9.195 1.785 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.448 8.586 3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.721 9.474 4.004 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.658 8.495 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.389 7.322 4.881 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.782 7.283 5.967 1.00 0.00 H new ATOM 179 N GLU A 13 -4.676 11.677 -0.340 1.00 0.00 N ATOM 180 CA GLU A 13 -3.478 12.357 0.124 1.00 0.00 C ATOM 181 C GLU A 13 -2.275 11.581 -0.394 1.00 0.00 C ATOM 182 O GLU A 13 -2.417 10.412 -0.741 1.00 0.00 O ATOM 183 CB GLU A 13 -3.480 12.412 1.659 1.00 0.00 C ATOM 184 CG GLU A 13 -2.290 13.134 2.264 1.00 0.00 C ATOM 185 CD GLU A 13 -2.116 14.529 1.713 1.00 0.00 C ATOM 186 OE1 GLU A 13 -1.320 14.694 0.765 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.774 15.464 2.213 1.00 0.00 O ATOM 0 H GLU A 13 -4.566 10.667 -0.426 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.440 13.382 -0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.394 12.903 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.507 11.394 2.047 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.414 13.187 3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.385 12.557 2.075 1.00 0.00 H new ATOM 195 N TRP A 14 -1.112 12.204 -0.474 1.00 0.00 N ATOM 196 CA TRP A 14 0.061 11.501 -0.968 1.00 0.00 C ATOM 197 C TRP A 14 1.147 11.427 0.098 1.00 0.00 C ATOM 198 O TRP A 14 1.934 12.362 0.271 1.00 0.00 O ATOM 199 CB TRP A 14 0.599 12.186 -2.232 1.00 0.00 C ATOM 200 CG TRP A 14 1.772 11.478 -2.849 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.095 11.752 -2.654 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.723 10.377 -3.763 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.868 10.889 -3.389 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.051 10.040 -4.082 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.681 9.650 -4.349 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.366 8.998 -4.951 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.996 8.618 -5.211 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.329 8.302 -5.510 1.00 0.00 C ATOM 0 H TRP A 14 -0.954 13.176 -0.209 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.236 10.482 -1.218 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.202 12.252 -2.968 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.891 13.207 -1.985 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.477 12.534 -2.015 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.888 10.882 -3.414 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.349 9.891 -4.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.392 8.748 -5.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.201 8.044 -5.663 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.541 7.494 -6.194 1.00 0.00 H new ATOM 219 N TYR A 15 1.151 10.331 0.840 1.00 0.00 N ATOM 220 CA TYR A 15 2.284 9.959 1.655 1.00 0.00 C ATOM 221 C TYR A 15 2.717 8.599 1.180 1.00 0.00 C ATOM 222 O TYR A 15 2.127 7.591 1.564 1.00 0.00 O ATOM 223 CB TYR A 15 1.932 9.908 3.144 1.00 0.00 C ATOM 224 CG TYR A 15 1.561 11.245 3.735 1.00 0.00 C ATOM 225 CD1 TYR A 15 2.501 12.261 3.848 1.00 0.00 C ATOM 226 CD2 TYR A 15 0.274 11.488 4.191 1.00 0.00 C ATOM 227 CE1 TYR A 15 2.165 13.484 4.393 1.00 0.00 C ATOM 228 CE2 TYR A 15 -0.069 12.706 4.738 1.00 0.00 C ATOM 229 CZ TYR A 15 0.878 13.702 4.835 1.00 0.00 C ATOM 230 OH TYR A 15 0.536 14.922 5.379 1.00 0.00 O ATOM 0 H TYR A 15 0.368 9.679 0.891 1.00 0.00 H new ATOM 0 HA TYR A 15 3.076 10.701 1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.101 9.217 3.287 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.782 9.503 3.694 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.511 12.092 3.504 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.472 10.710 4.116 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.906 14.265 4.473 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.076 12.879 5.089 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.409 14.911 5.639 1.00 0.00 H new ATOM 240 N PRO A 16 3.741 8.530 0.365 1.00 0.00 N ATOM 241 CA PRO A 16 4.106 7.288 -0.270 1.00 0.00 C ATOM 242 C PRO A 16 4.934 6.389 0.638 1.00 0.00 C ATOM 243 O PRO A 16 5.793 6.865 1.384 1.00 0.00 O ATOM 244 CB PRO A 16 4.891 7.763 -1.478 1.00 0.00 C ATOM 245 CG PRO A 16 5.552 9.018 -1.030 1.00 0.00 C ATOM 246 CD PRO A 16 4.621 9.643 -0.027 1.00 0.00 C ATOM 0 HA PRO A 16 3.247 6.667 -0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.624 7.020 -1.791 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.236 7.943 -2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.524 8.809 -0.583 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.726 9.689 -1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.164 10.046 0.828 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.056 10.467 -0.463 1.00 0.00 H new ATOM 254 N VAL A 17 4.646 5.095 0.593 1.00 0.00 N ATOM 255 CA VAL A 17 5.412 4.109 1.349 1.00 0.00 C ATOM 256 C VAL A 17 5.640 2.875 0.488 1.00 0.00 C ATOM 257 O VAL A 17 5.089 2.763 -0.608 1.00 0.00 O ATOM 258 CB VAL A 17 4.722 3.679 2.673 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.330 4.884 3.515 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.514 2.789 2.416 1.00 0.00 C ATOM 0 H VAL A 17 3.885 4.701 0.039 1.00 0.00 H new ATOM 0 HA VAL A 17 6.356 4.584 1.616 1.00 0.00 H new ATOM 0 HB VAL A 17 5.452 3.097 3.235 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.850 4.546 4.433 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.221 5.460 3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.637 5.511 2.953 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.059 2.510 3.366 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.786 3.329 1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.830 1.890 1.887 1.00 0.00 H new ATOM 270 N CYS A 18 6.450 1.956 0.971 1.00 0.00 N ATOM 271 CA CYS A 18 6.694 0.726 0.246 1.00 0.00 C ATOM 272 C CYS A 18 6.196 -0.471 1.031 1.00 0.00 C ATOM 273 O CYS A 18 6.487 -0.608 2.219 1.00 0.00 O ATOM 274 CB CYS A 18 8.183 0.563 -0.057 1.00 0.00 C ATOM 275 SG CYS A 18 8.607 -1.061 -0.783 1.00 0.00 S ATOM 0 H CYS A 18 6.948 2.036 1.857 1.00 0.00 H new ATOM 0 HA CYS A 18 6.146 0.780 -0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.494 1.351 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.750 0.699 0.864 1.00 0.00 H new ATOM 280 N GLY A 19 5.435 -1.324 0.364 1.00 0.00 N ATOM 281 CA GLY A 19 5.027 -2.574 0.956 1.00 0.00 C ATOM 282 C GLY A 19 6.108 -3.610 0.782 1.00 0.00 C ATOM 283 O GLY A 19 6.746 -3.652 -0.269 1.00 0.00 O ATOM 0 H GLY A 19 5.092 -1.169 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.817 -2.431 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.103 -2.920 0.492 1.00 0.00 H new ATOM 287 N SER A 20 6.301 -4.443 1.798 1.00 0.00 N ATOM 288 CA SER A 20 7.424 -5.381 1.862 1.00 0.00 C ATOM 289 C SER A 20 7.437 -6.374 0.702 1.00 0.00 C ATOM 290 O SER A 20 8.409 -7.100 0.524 1.00 0.00 O ATOM 291 CB SER A 20 7.413 -6.133 3.191 1.00 0.00 C ATOM 292 OG SER A 20 8.688 -6.674 3.487 1.00 0.00 O ATOM 0 H SER A 20 5.681 -4.490 2.607 1.00 0.00 H new ATOM 0 HA SER A 20 8.333 -4.785 1.782 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.107 -5.458 3.991 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.676 -6.935 3.151 1.00 0.00 H new ATOM 0 HG SER A 20 9.075 -7.063 2.675 1.00 0.00 H new ATOM 298 N ASP A 21 6.357 -6.427 -0.067 1.00 0.00 N ATOM 299 CA ASP A 21 6.329 -7.240 -1.279 1.00 0.00 C ATOM 300 C ASP A 21 7.157 -6.559 -2.370 1.00 0.00 C ATOM 301 O ASP A 21 7.414 -7.127 -3.430 1.00 0.00 O ATOM 302 CB ASP A 21 4.885 -7.434 -1.754 1.00 0.00 C ATOM 303 CG ASP A 21 4.765 -8.482 -2.840 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.790 -9.686 -2.516 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.633 -8.110 -4.022 1.00 0.00 O ATOM 0 H ASP A 21 5.493 -5.920 0.124 1.00 0.00 H new ATOM 0 HA ASP A 21 6.756 -8.219 -1.063 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.263 -7.722 -0.906 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.498 -6.485 -2.126 1.00 0.00 H new ATOM 311 N GLY A 22 7.579 -5.330 -2.084 1.00 0.00 N ATOM 312 CA GLY A 22 8.331 -4.538 -3.033 1.00 0.00 C ATOM 313 C GLY A 22 7.421 -3.669 -3.867 1.00 0.00 C ATOM 314 O GLY A 22 7.764 -3.282 -4.982 1.00 0.00 O ATOM 0 H GLY A 22 7.407 -4.864 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.047 -3.912 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.906 -5.196 -3.684 1.00 0.00 H new ATOM 318 N VAL A 23 6.249 -3.356 -3.322 1.00 0.00 N ATOM 319 CA VAL A 23 5.256 -2.604 -4.061 1.00 0.00 C ATOM 320 C VAL A 23 5.175 -1.153 -3.573 1.00 0.00 C ATOM 321 O VAL A 23 5.223 -0.882 -2.369 1.00 0.00 O ATOM 322 CB VAL A 23 3.881 -3.307 -3.977 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.564 -3.695 -2.545 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.771 -2.442 -4.564 1.00 0.00 C ATOM 0 H VAL A 23 5.970 -3.613 -2.375 1.00 0.00 H new ATOM 0 HA VAL A 23 5.560 -2.572 -5.107 1.00 0.00 H new ATOM 0 HB VAL A 23 3.938 -4.216 -4.576 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.593 -4.188 -2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.331 -4.375 -2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.541 -2.801 -1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.820 -2.969 -4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.711 -1.503 -4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.987 -2.234 -5.612 1.00 0.00 H new ATOM 334 N THR A 24 5.055 -0.234 -4.520 1.00 0.00 N ATOM 335 CA THR A 24 5.003 1.188 -4.235 1.00 0.00 C ATOM 336 C THR A 24 3.580 1.615 -3.902 1.00 0.00 C ATOM 337 O THR A 24 2.682 1.524 -4.736 1.00 0.00 O ATOM 338 CB THR A 24 5.466 1.973 -5.477 1.00 0.00 C ATOM 339 OG1 THR A 24 6.655 1.375 -6.010 1.00 0.00 O ATOM 340 CG2 THR A 24 5.724 3.431 -5.145 1.00 0.00 C ATOM 0 H THR A 24 4.991 -0.458 -5.513 1.00 0.00 H new ATOM 0 HA THR A 24 5.652 1.394 -3.384 1.00 0.00 H new ATOM 0 HB THR A 24 4.670 1.934 -6.221 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.946 1.875 -6.801 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.049 3.957 -6.043 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.808 3.886 -4.770 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.501 3.499 -4.384 1.00 0.00 H new ATOM 348 N TYR A 25 3.373 2.078 -2.681 1.00 0.00 N ATOM 349 CA TYR A 25 2.062 2.491 -2.250 1.00 0.00 C ATOM 350 C TYR A 25 1.913 3.999 -2.275 1.00 0.00 C ATOM 351 O TYR A 25 2.774 4.736 -1.792 1.00 0.00 O ATOM 352 CB TYR A 25 1.782 1.940 -0.864 1.00 0.00 C ATOM 353 CG TYR A 25 1.460 0.473 -0.889 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.295 0.018 -1.488 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.328 -0.458 -0.355 1.00 0.00 C ATOM 356 CE1 TYR A 25 0.000 -1.326 -1.547 1.00 0.00 C ATOM 357 CE2 TYR A 25 2.046 -1.805 -0.413 1.00 0.00 C ATOM 358 CZ TYR A 25 0.881 -2.233 -1.011 1.00 0.00 C ATOM 359 OH TYR A 25 0.604 -3.578 -1.072 1.00 0.00 O ATOM 0 H TYR A 25 4.102 2.175 -1.974 1.00 0.00 H new ATOM 0 HA TYR A 25 1.329 2.088 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.650 2.109 -0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.949 2.485 -0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.394 0.731 -1.916 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.242 -0.125 0.115 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.915 -1.663 -2.010 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.735 -2.522 0.008 1.00 0.00 H new ATOM 0 HH TYR A 25 0.249 -3.799 -1.958 1.00 0.00 H new ATOM 369 N SER A 26 0.798 4.427 -2.847 1.00 0.00 N ATOM 370 CA SER A 26 0.497 5.834 -3.066 1.00 0.00 C ATOM 371 C SER A 26 0.351 6.609 -1.756 1.00 0.00 C ATOM 372 O SER A 26 0.640 7.803 -1.699 1.00 0.00 O ATOM 373 CB SER A 26 -0.793 5.933 -3.884 1.00 0.00 C ATOM 374 OG SER A 26 -0.643 5.303 -5.149 1.00 0.00 O ATOM 0 H SER A 26 0.066 3.798 -3.177 1.00 0.00 H new ATOM 0 HA SER A 26 1.331 6.284 -3.605 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.612 5.467 -3.336 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.059 6.981 -4.025 1.00 0.00 H new ATOM 0 HG SER A 26 -1.480 5.378 -5.653 1.00 0.00 H new ATOM 380 N ASN A 27 -0.102 5.927 -0.710 1.00 0.00 N ATOM 381 CA ASN A 27 -0.374 6.571 0.571 1.00 0.00 C ATOM 382 C ASN A 27 -0.753 5.531 1.621 1.00 0.00 C ATOM 383 O ASN A 27 -0.949 4.362 1.276 1.00 0.00 O ATOM 384 CB ASN A 27 -1.482 7.630 0.419 1.00 0.00 C ATOM 385 CG ASN A 27 -2.732 7.104 -0.263 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.124 5.959 -0.082 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.356 7.940 -1.071 1.00 0.00 N ATOM 0 H ASN A 27 -0.289 4.924 -0.724 1.00 0.00 H new ATOM 0 HA ASN A 27 0.532 7.076 0.905 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.748 8.010 1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.093 8.472 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.194 7.639 -1.569 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.001 8.888 -1.198 1.00 0.00 H new ATOM 394 N PRO A 28 -0.832 5.913 2.912 1.00 0.00 N ATOM 395 CA PRO A 28 -1.259 5.003 3.981 1.00 0.00 C ATOM 396 C PRO A 28 -2.591 4.329 3.661 1.00 0.00 C ATOM 397 O PRO A 28 -2.775 3.142 3.929 1.00 0.00 O ATOM 398 CB PRO A 28 -1.390 5.909 5.217 1.00 0.00 C ATOM 399 CG PRO A 28 -1.291 7.311 4.707 1.00 0.00 C ATOM 400 CD PRO A 28 -0.484 7.237 3.445 1.00 0.00 C ATOM 0 HA PRO A 28 -0.551 4.187 4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.341 5.744 5.724 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.602 5.700 5.941 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.280 7.726 4.514 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.811 7.959 5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.747 8.034 2.750 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.584 7.325 3.642 1.00 0.00 H new ATOM 408 N CYS A 29 -3.500 5.093 3.060 1.00 0.00 N ATOM 409 CA CYS A 29 -4.790 4.572 2.619 1.00 0.00 C ATOM 410 C CYS A 29 -4.593 3.373 1.692 1.00 0.00 C ATOM 411 O CYS A 29 -5.244 2.339 1.847 1.00 0.00 O ATOM 412 CB CYS A 29 -5.575 5.680 1.904 1.00 0.00 C ATOM 413 SG CYS A 29 -7.133 5.139 1.122 1.00 0.00 S ATOM 0 H CYS A 29 -3.364 6.085 2.866 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.356 4.239 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.801 6.467 2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.936 6.122 1.139 1.00 0.00 H new ATOM 418 N ASN A 30 -3.663 3.512 0.756 1.00 0.00 N ATOM 419 CA ASN A 30 -3.381 2.475 -0.215 1.00 0.00 C ATOM 420 C ASN A 30 -2.796 1.260 0.480 1.00 0.00 C ATOM 421 O ASN A 30 -3.228 0.150 0.230 1.00 0.00 O ATOM 422 CB ASN A 30 -2.390 2.997 -1.266 1.00 0.00 C ATOM 423 CG ASN A 30 -2.332 2.153 -2.535 1.00 0.00 C ATOM 424 OD1 ASN A 30 -2.010 2.663 -3.609 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.635 0.866 -2.431 1.00 0.00 N ATOM 0 H ASN A 30 -3.086 4.347 0.653 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.310 2.192 -0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.663 4.018 -1.533 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.395 3.039 -0.823 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.605 0.267 -3.256 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.898 0.475 -1.526 1.00 0.00 H new ATOM 432 N PHE A 31 -1.830 1.471 1.369 1.00 0.00 N ATOM 433 CA PHE A 31 -1.193 0.350 2.055 1.00 0.00 C ATOM 434 C PHE A 31 -2.191 -0.357 2.963 1.00 0.00 C ATOM 435 O PHE A 31 -2.321 -1.573 2.914 1.00 0.00 O ATOM 436 CB PHE A 31 0.033 0.819 2.862 1.00 0.00 C ATOM 437 CG PHE A 31 0.735 -0.286 3.625 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.344 -0.607 4.917 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.793 -0.996 3.062 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.975 -1.612 5.624 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.428 -2.000 3.771 1.00 0.00 C ATOM 442 CZ PHE A 31 2.020 -2.307 5.051 1.00 0.00 C ATOM 0 H PHE A 31 -1.475 2.391 1.629 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.849 -0.356 1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.746 1.284 2.181 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.283 1.588 3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.467 -0.062 5.377 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.121 -0.760 2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.650 -1.854 6.625 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.245 -2.544 3.321 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.517 -3.090 5.604 1.00 0.00 H new ATOM 452 N SER A 32 -2.922 0.409 3.764 1.00 0.00 N ATOM 453 CA SER A 32 -3.838 -0.179 4.732 1.00 0.00 C ATOM 454 C SER A 32 -4.962 -0.946 4.041 1.00 0.00 C ATOM 455 O SER A 32 -5.166 -2.124 4.321 1.00 0.00 O ATOM 456 CB SER A 32 -4.421 0.908 5.642 1.00 0.00 C ATOM 457 OG SER A 32 -5.159 0.344 6.716 1.00 0.00 O ATOM 0 H SER A 32 -2.899 1.429 3.763 1.00 0.00 H new ATOM 0 HA SER A 32 -3.272 -0.886 5.339 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.614 1.525 6.037 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.068 1.564 5.059 1.00 0.00 H new ATOM 0 HG SER A 32 -5.958 -0.103 6.365 1.00 0.00 H new ATOM 463 N ALA A 33 -5.643 -0.294 3.098 1.00 0.00 N ATOM 464 CA ALA A 33 -6.808 -0.888 2.445 1.00 0.00 C ATOM 465 C ALA A 33 -6.410 -2.065 1.573 1.00 0.00 C ATOM 466 O ALA A 33 -7.059 -3.105 1.581 1.00 0.00 O ATOM 467 CB ALA A 33 -7.544 0.155 1.619 1.00 0.00 C ATOM 0 H ALA A 33 -5.408 0.643 2.771 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.476 -1.256 3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.409 -0.304 1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.877 0.965 2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.875 0.553 0.856 1.00 0.00 H new ATOM 473 N GLN A 34 -5.327 -1.895 0.837 1.00 0.00 N ATOM 474 CA GLN A 34 -4.824 -2.938 -0.045 1.00 0.00 C ATOM 475 C GLN A 34 -4.389 -4.158 0.766 1.00 0.00 C ATOM 476 O GLN A 34 -4.562 -5.300 0.341 1.00 0.00 O ATOM 477 CB GLN A 34 -3.672 -2.355 -0.874 1.00 0.00 C ATOM 478 CG GLN A 34 -2.888 -3.334 -1.716 1.00 0.00 C ATOM 479 CD GLN A 34 -3.751 -4.091 -2.684 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.832 -3.647 -3.050 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.240 -5.190 -3.170 1.00 0.00 N ATOM 0 H GLN A 34 -4.773 -1.038 0.831 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.608 -3.277 -0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.079 -1.588 -1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.980 -1.858 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.117 -2.796 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.377 -4.041 -1.062 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.336 -5.523 -2.836 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.745 -5.715 -3.884 1.00 0.00 H new ATOM 490 N GLN A 35 -3.858 -3.907 1.951 1.00 0.00 N ATOM 491 CA GLN A 35 -3.377 -4.972 2.820 1.00 0.00 C ATOM 492 C GLN A 35 -4.529 -5.669 3.531 1.00 0.00 C ATOM 493 O GLN A 35 -4.636 -6.894 3.502 1.00 0.00 O ATOM 494 CB GLN A 35 -2.375 -4.408 3.830 1.00 0.00 C ATOM 495 CG GLN A 35 -0.908 -4.494 3.401 1.00 0.00 C ATOM 496 CD GLN A 35 -0.603 -3.978 2.003 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.394 -4.075 1.079 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.571 -3.417 1.849 1.00 0.00 N ATOM 0 H GLN A 35 -3.748 -2.969 2.337 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.875 -5.718 2.204 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.622 -3.363 4.020 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.494 -4.940 4.774 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.305 -3.934 4.116 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.590 -5.535 3.463 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.212 -3.350 2.640 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.844 -3.047 0.938 1.00 0.00 H new ATOM 507 N GLU A 36 -5.407 -4.894 4.151 1.00 0.00 N ATOM 508 CA GLU A 36 -6.523 -5.462 4.901 1.00 0.00 C ATOM 509 C GLU A 36 -7.489 -6.199 3.974 1.00 0.00 C ATOM 510 O GLU A 36 -8.183 -7.127 4.396 1.00 0.00 O ATOM 511 CB GLU A 36 -7.258 -4.369 5.687 1.00 0.00 C ATOM 512 CG GLU A 36 -7.813 -3.259 4.815 1.00 0.00 C ATOM 513 CD GLU A 36 -8.422 -2.122 5.608 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.664 -1.342 6.225 1.00 0.00 O ATOM 515 OE2 GLU A 36 -9.660 -1.985 5.593 1.00 0.00 O ATOM 0 H GLU A 36 -5.371 -3.875 4.151 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.119 -6.184 5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.076 -4.824 6.246 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.574 -3.937 6.418 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.014 -2.867 4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.569 -3.674 4.148 1.00 0.00 H new ATOM 523 N GLN A 37 -7.524 -5.789 2.713 1.00 0.00 N ATOM 524 CA GLN A 37 -8.407 -6.405 1.735 1.00 0.00 C ATOM 525 C GLN A 37 -7.724 -7.544 0.973 1.00 0.00 C ATOM 526 O GLN A 37 -8.380 -8.519 0.613 1.00 0.00 O ATOM 527 CB GLN A 37 -8.909 -5.362 0.730 1.00 0.00 C ATOM 528 CG GLN A 37 -10.258 -4.737 1.071 1.00 0.00 C ATOM 529 CD GLN A 37 -10.273 -4.000 2.395 1.00 0.00 C ATOM 530 OE1 GLN A 37 -10.588 -4.574 3.434 1.00 0.00 O ATOM 531 NE2 GLN A 37 -9.948 -2.718 2.364 1.00 0.00 N ATOM 0 H GLN A 37 -6.950 -5.031 2.344 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.247 -6.822 2.291 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.167 -4.568 0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.980 -5.830 -0.252 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.538 -4.045 0.277 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -11.016 -5.520 1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.692 -2.278 1.480 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.953 -2.170 3.224 1.00 0.00 H new ATOM 540 N CYS A 38 -6.417 -7.432 0.719 1.00 0.00 N ATOM 541 CA CYS A 38 -5.760 -8.361 -0.201 1.00 0.00 C ATOM 542 C CYS A 38 -4.436 -8.930 0.323 1.00 0.00 C ATOM 543 O CYS A 38 -4.296 -10.151 0.427 1.00 0.00 O ATOM 544 CB CYS A 38 -5.534 -7.680 -1.548 1.00 0.00 C ATOM 545 SG CYS A 38 -7.068 -7.225 -2.420 1.00 0.00 S ATOM 0 H CYS A 38 -5.806 -6.724 1.127 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.434 -9.211 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.937 -6.781 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.950 -8.344 -2.185 1.00 0.00 H new ATOM 550 N ASP A 39 -3.467 -8.070 0.641 1.00 0.00 N ATOM 551 CA ASP A 39 -2.128 -8.535 1.018 1.00 0.00 C ATOM 552 C ASP A 39 -1.801 -8.202 2.477 1.00 0.00 C ATOM 553 O ASP A 39 -0.916 -7.395 2.747 1.00 0.00 O ATOM 554 CB ASP A 39 -1.059 -7.903 0.110 1.00 0.00 C ATOM 555 CG ASP A 39 -1.052 -8.462 -1.302 1.00 0.00 C ATOM 556 OD1 ASP A 39 -1.561 -7.786 -2.222 1.00 0.00 O ATOM 557 OD2 ASP A 39 -0.515 -9.577 -1.502 1.00 0.00 O ATOM 0 H ASP A 39 -3.581 -7.056 0.646 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.123 -9.618 0.897 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.223 -6.826 0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.077 -8.057 0.558 1.00 0.00 H new ATOM 563 N PRO A 40 -2.471 -8.850 3.448 1.00 0.00 N ATOM 564 CA PRO A 40 -2.307 -8.524 4.869 1.00 0.00 C ATOM 565 C PRO A 40 -0.966 -8.981 5.423 1.00 0.00 C ATOM 566 O PRO A 40 -0.545 -8.558 6.501 1.00 0.00 O ATOM 567 CB PRO A 40 -3.443 -9.294 5.546 1.00 0.00 C ATOM 568 CG PRO A 40 -3.735 -10.433 4.632 1.00 0.00 C ATOM 569 CD PRO A 40 -3.430 -9.951 3.243 1.00 0.00 C ATOM 0 HA PRO A 40 -2.336 -7.448 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.147 -9.647 6.534 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.321 -8.663 5.683 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.125 -11.300 4.885 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.777 -10.741 4.716 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.001 -10.744 2.631 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.330 -9.606 2.734 1.00 0.00 H new ATOM 577 N ASN A 41 -0.290 -9.832 4.676 1.00 0.00 N ATOM 578 CA ASN A 41 0.866 -10.542 5.194 1.00 0.00 C ATOM 579 C ASN A 41 2.168 -9.777 4.992 1.00 0.00 C ATOM 580 O ASN A 41 3.210 -10.188 5.500 1.00 0.00 O ATOM 581 CB ASN A 41 0.960 -11.924 4.557 1.00 0.00 C ATOM 582 CG ASN A 41 -0.309 -12.731 4.765 1.00 0.00 C ATOM 583 OD1 ASN A 41 -1.191 -12.756 3.910 1.00 0.00 O ATOM 584 ND2 ASN A 41 -0.422 -13.371 5.918 1.00 0.00 N ATOM 0 H ASN A 41 -0.521 -10.050 3.707 1.00 0.00 H new ATOM 0 HA ASN A 41 0.723 -10.642 6.270 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.153 -11.819 3.489 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.807 -12.463 4.982 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.264 -13.909 6.122 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.333 -13.326 6.602 1.00 0.00 H new ATOM 591 N ILE A 42 2.128 -8.664 4.270 1.00 0.00 N ATOM 592 CA ILE A 42 3.341 -7.880 4.073 1.00 0.00 C ATOM 593 C ILE A 42 3.478 -6.811 5.147 1.00 0.00 C ATOM 594 O ILE A 42 2.560 -6.578 5.938 1.00 0.00 O ATOM 595 CB ILE A 42 3.409 -7.217 2.681 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.290 -6.208 2.491 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.347 -8.259 1.589 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.185 -5.700 1.069 1.00 0.00 C ATOM 0 H ILE A 42 1.292 -8.291 3.821 1.00 0.00 H new ATOM 0 HA ILE A 42 4.169 -8.585 4.145 1.00 0.00 H new ATOM 0 HB ILE A 42 4.361 -6.690 2.618 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.343 -6.666 2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.452 -5.364 3.161 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.396 -7.770 0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.187 -8.946 1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.413 -8.814 1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.367 -4.983 0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.119 -5.214 0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.993 -6.536 0.397 1.00 0.00 H new ATOM 610 N THR A 43 4.633 -6.175 5.168 1.00 0.00 N ATOM 611 CA THR A 43 4.959 -5.165 6.165 1.00 0.00 C ATOM 612 C THR A 43 5.405 -3.883 5.472 1.00 0.00 C ATOM 613 O THR A 43 5.595 -3.880 4.259 1.00 0.00 O ATOM 614 CB THR A 43 6.077 -5.669 7.097 1.00 0.00 C ATOM 615 OG1 THR A 43 7.149 -6.221 6.318 1.00 0.00 O ATOM 616 CG2 THR A 43 5.553 -6.722 8.063 1.00 0.00 C ATOM 0 H THR A 43 5.378 -6.343 4.492 1.00 0.00 H new ATOM 0 HA THR A 43 4.070 -4.964 6.763 1.00 0.00 H new ATOM 0 HB THR A 43 6.443 -4.822 7.677 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.858 -6.538 6.916 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.364 -7.059 8.708 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.758 -6.293 8.673 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.161 -7.569 7.500 1.00 0.00 H new ATOM 624 N ILE A 44 5.520 -2.788 6.212 1.00 0.00 N ATOM 625 CA ILE A 44 6.063 -1.565 5.643 1.00 0.00 C ATOM 626 C ILE A 44 7.566 -1.747 5.442 1.00 0.00 C ATOM 627 O ILE A 44 8.304 -1.989 6.400 1.00 0.00 O ATOM 628 CB ILE A 44 5.807 -0.315 6.531 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.307 -0.072 6.759 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.440 0.919 5.901 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.699 -0.916 7.859 1.00 0.00 C ATOM 0 H ILE A 44 5.249 -2.722 7.193 1.00 0.00 H new ATOM 0 HA ILE A 44 5.554 -1.387 4.695 1.00 0.00 H new ATOM 0 HB ILE A 44 6.266 -0.505 7.501 1.00 0.00 H new ATOM 0 HG12 ILE A 44 4.154 0.980 6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.774 -0.269 5.829 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.253 1.787 6.533 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.515 0.767 5.803 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.006 1.088 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.639 -0.682 7.953 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.817 -1.972 7.615 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.203 -0.703 8.802 1.00 0.00 H new ATOM 643 N ALA A 45 8.007 -1.641 4.196 1.00 0.00 N ATOM 644 CA ALA A 45 9.405 -1.871 3.856 1.00 0.00 C ATOM 645 C ALA A 45 10.239 -0.632 4.139 1.00 0.00 C ATOM 646 O ALA A 45 11.309 -0.717 4.736 1.00 0.00 O ATOM 647 CB ALA A 45 9.538 -2.282 2.399 1.00 0.00 C ATOM 0 H ALA A 45 7.415 -1.397 3.402 1.00 0.00 H new ATOM 0 HA ALA A 45 9.779 -2.683 4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.589 -2.450 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.977 -3.200 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.144 -1.491 1.760 1.00 0.00 H new ATOM 653 N HIS A 46 9.739 0.518 3.702 1.00 0.00 N ATOM 654 CA HIS A 46 10.405 1.787 3.954 1.00 0.00 C ATOM 655 C HIS A 46 9.476 2.939 3.631 1.00 0.00 C ATOM 656 O HIS A 46 8.531 2.783 2.850 1.00 0.00 O ATOM 657 CB HIS A 46 11.716 1.915 3.154 1.00 0.00 C ATOM 658 CG HIS A 46 11.551 1.965 1.662 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.248 3.121 0.973 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.681 0.998 0.725 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.200 2.859 -0.318 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.458 1.578 -0.500 1.00 0.00 N ATOM 0 H HIS A 46 8.872 0.596 3.170 1.00 0.00 H new ATOM 0 HA HIS A 46 10.663 1.820 5.013 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.234 2.818 3.477 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.360 1.072 3.405 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.086 4.035 1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.917 -0.040 0.907 1.00 0.00 H new ATOM 0 HE1 HIS A 46 10.985 3.575 -1.098 1.00 0.00 H new ATOM 671 N MET A 47 9.741 4.085 4.238 1.00 0.00 N ATOM 672 CA MET A 47 8.984 5.288 3.950 1.00 0.00 C ATOM 673 C MET A 47 9.408 5.819 2.593 1.00 0.00 C ATOM 674 O MET A 47 10.505 5.511 2.121 1.00 0.00 O ATOM 675 CB MET A 47 9.195 6.349 5.036 1.00 0.00 C ATOM 676 CG MET A 47 8.689 5.933 6.407 1.00 0.00 C ATOM 677 SD MET A 47 6.920 5.572 6.431 1.00 0.00 S ATOM 678 CE MET A 47 6.238 7.171 5.990 1.00 0.00 C ATOM 0 H MET A 47 10.477 4.205 4.934 1.00 0.00 H new ATOM 0 HA MET A 47 7.921 5.047 3.935 1.00 0.00 H new ATOM 0 HB2 MET A 47 10.258 6.578 5.106 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.690 7.268 4.736 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.238 5.051 6.738 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.901 6.728 7.122 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.176 7.194 6.235 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.756 7.953 6.545 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.367 7.339 4.921 1.00 0.00 H new ATOM 688 N GLY A 48 8.543 6.583 1.961 1.00 0.00 N ATOM 689 CA GLY A 48 8.808 7.010 0.609 1.00 0.00 C ATOM 690 C GLY A 48 8.338 5.969 -0.377 1.00 0.00 C ATOM 691 O GLY A 48 8.208 4.793 -0.026 1.00 0.00 O ATOM 0 H GLY A 48 7.664 6.916 2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.304 7.957 0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.876 7.186 0.480 1.00 0.00 H new ATOM 695 N GLU A 49 8.074 6.384 -1.602 1.00 0.00 N ATOM 696 CA GLU A 49 7.572 5.471 -2.609 1.00 0.00 C ATOM 697 C GLU A 49 8.622 4.420 -2.939 1.00 0.00 C ATOM 698 O GLU A 49 9.807 4.727 -3.072 1.00 0.00 O ATOM 699 CB GLU A 49 7.132 6.234 -3.863 1.00 0.00 C ATOM 700 CG GLU A 49 8.196 7.142 -4.452 1.00 0.00 C ATOM 701 CD GLU A 49 7.687 7.926 -5.645 1.00 0.00 C ATOM 702 OE1 GLU A 49 7.523 7.331 -6.728 1.00 0.00 O ATOM 703 OE2 GLU A 49 7.455 9.145 -5.509 1.00 0.00 O ATOM 0 H GLU A 49 8.199 7.344 -1.922 1.00 0.00 H new ATOM 0 HA GLU A 49 6.696 4.959 -2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.825 5.514 -4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.255 6.833 -3.619 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.544 7.835 -3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 49 9.055 6.543 -4.753 1.00 0.00 H new ATOM 711 N CYS A 50 8.182 3.174 -3.020 1.00 0.00 N ATOM 712 CA CYS A 50 9.071 2.056 -3.285 1.00 0.00 C ATOM 713 C CYS A 50 9.748 2.214 -4.643 1.00 0.00 C ATOM 714 O CYS A 50 10.998 2.252 -4.684 1.00 0.00 O ATOM 715 CB CYS A 50 8.310 0.736 -3.215 1.00 0.00 C ATOM 716 SG CYS A 50 9.332 -0.652 -2.637 1.00 0.00 S ATOM 0 H CYS A 50 7.203 2.911 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 50 9.845 2.047 -2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.456 0.852 -2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 50 7.914 0.500 -4.203 1.00 0.00 H new TER 721 CYS A 50