USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 376 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 7 LYS NZ :NH3+ -144:sc= 1.64 (180deg=-2.58!) USER MOD Set 1.2: A 20 TYR OH : rot 126:sc= 2.13 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 0.36 (180deg=-0.605) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 1.27 (180deg=1.06) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -72:sc= 0.951 USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 1.18 (180deg=1.14) USER MOD Single : A 29 THR OG1 : rot 78:sc= 1.14 USER MOD Single : A 33 TYR OH : rot -14:sc= 1.29 USER MOD Single : A 39 ASN : amide:sc= -1.1 K(o=-1.1,f=-4.7!) USER MOD Single : A 41 ASN : amide:sc= 2.72 K(o=2.7,f=-7.3!) USER MOD Single : A 42 ASN :FLIP amide:sc= 1.4 F(o=0.031,f=1.4) USER MOD Single : A 45 THR OG1 : rot -170:sc= 0.767 USER MOD Single : A 47 HIS : no HD1:sc= -0.0185 X(o=-0.018,f=0) USER MOD Single : A 48 GLN : amide:sc= 0.826 K(o=0.83,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 14 N ILE A 2 -10.708 -0.703 2.915 1.00 0.85 N ATOM 15 CA ILE A 2 -9.261 -0.820 3.107 1.00 0.82 C ATOM 16 C ILE A 2 -8.514 0.397 2.567 1.00 0.77 C ATOM 17 O ILE A 2 -7.532 0.831 3.157 1.00 1.08 O ATOM 18 CB ILE A 2 -8.722 -2.119 2.469 1.00 0.83 C ATOM 19 CG1 ILE A 2 -9.049 -2.224 0.965 1.00 0.81 C ATOM 20 CG2 ILE A 2 -9.241 -3.341 3.233 1.00 0.98 C ATOM 21 CD1 ILE A 2 -8.669 -3.580 0.365 1.00 1.73 C ATOM 0 HA ILE A 2 -9.082 -0.863 4.181 1.00 0.82 H new ATOM 0 HB ILE A 2 -7.635 -2.089 2.545 1.00 0.83 H new ATOM 0 HG12 ILE A 2 -10.115 -2.053 0.818 1.00 0.81 H new ATOM 0 HG13 ILE A 2 -8.523 -1.435 0.428 1.00 0.81 H new ATOM 0 HG21 ILE A 2 -8.853 -4.250 2.772 1.00 0.98 H new ATOM 0 HG22 ILE A 2 -8.909 -3.290 4.270 1.00 0.98 H new ATOM 0 HG23 ILE A 2 -10.330 -3.354 3.201 1.00 0.98 H new ATOM 0 HD11 ILE A 2 -8.923 -3.593 -0.695 1.00 1.73 H new ATOM 0 HD12 ILE A 2 -7.598 -3.743 0.483 1.00 1.73 H new ATOM 0 HD13 ILE A 2 -9.215 -4.371 0.879 1.00 1.73 H new ATOM 33 N CYS A 3 -9.021 0.979 1.479 1.00 0.69 N ATOM 34 CA CYS A 3 -8.436 2.138 0.819 1.00 0.85 C ATOM 35 C CYS A 3 -8.102 3.271 1.798 1.00 0.86 C ATOM 36 O CYS A 3 -7.213 4.073 1.530 1.00 1.05 O ATOM 37 CB CYS A 3 -9.369 2.673 -0.275 1.00 1.01 C ATOM 38 SG CYS A 3 -10.178 1.483 -1.372 1.00 1.35 S ATOM 0 H CYS A 3 -9.871 0.646 1.024 1.00 0.69 H new ATOM 0 HA CYS A 3 -7.502 1.795 0.373 1.00 0.85 H new ATOM 0 HB2 CYS A 3 -10.148 3.260 0.211 1.00 1.01 H new ATOM 0 HB3 CYS A 3 -8.793 3.359 -0.896 1.00 1.01 H new ATOM 43 N SER A 4 -8.823 3.363 2.923 1.00 0.80 N ATOM 44 CA SER A 4 -8.621 4.428 3.889 1.00 0.93 C ATOM 45 C SER A 4 -7.313 4.225 4.668 1.00 0.89 C ATOM 46 O SER A 4 -6.688 5.208 5.060 1.00 1.06 O ATOM 47 CB SER A 4 -9.818 4.457 4.847 1.00 1.11 C ATOM 48 OG SER A 4 -10.708 5.494 4.485 1.00 1.39 O ATOM 0 H SER A 4 -9.556 2.702 3.180 1.00 0.80 H new ATOM 0 HA SER A 4 -8.544 5.380 3.364 1.00 0.93 H new ATOM 0 HB2 SER A 4 -10.336 3.498 4.823 1.00 1.11 H new ATOM 0 HB3 SER A 4 -9.471 4.606 5.870 1.00 1.11 H new ATOM 0 HG SER A 4 -11.469 5.502 5.102 1.00 1.39 H new ATOM 54 N GLU A 5 -6.915 2.973 4.925 1.00 0.79 N ATOM 55 CA GLU A 5 -5.713 2.672 5.697 1.00 0.76 C ATOM 56 C GLU A 5 -4.495 3.244 4.969 1.00 0.82 C ATOM 57 O GLU A 5 -4.248 2.829 3.843 1.00 1.11 O ATOM 58 CB GLU A 5 -5.554 1.148 5.841 1.00 0.83 C ATOM 59 CG GLU A 5 -5.824 0.669 7.272 1.00 1.71 C ATOM 60 CD GLU A 5 -4.580 0.844 8.133 1.00 3.41 C ATOM 61 OE1 GLU A 5 -3.683 -0.023 8.044 1.00 3.96 O ATOM 62 OE2 GLU A 5 -4.453 1.844 8.871 1.00 4.90 O ATOM 0 H GLU A 5 -7.418 2.146 4.603 1.00 0.79 H new ATOM 0 HA GLU A 5 -5.796 3.118 6.688 1.00 0.76 H new ATOM 0 HB2 GLU A 5 -6.239 0.647 5.157 1.00 0.83 H new ATOM 0 HB3 GLU A 5 -4.544 0.861 5.548 1.00 0.83 H new ATOM 0 HG2 GLU A 5 -6.653 1.232 7.701 1.00 1.71 H new ATOM 0 HG3 GLU A 5 -6.122 -0.379 7.261 1.00 1.71 H new ATOM 69 N PRO A 6 -3.721 4.168 5.550 1.00 0.86 N ATOM 70 CA PRO A 6 -2.608 4.759 4.835 1.00 0.96 C ATOM 71 C PRO A 6 -1.461 3.759 4.649 1.00 0.86 C ATOM 72 O PRO A 6 -1.447 2.656 5.202 1.00 0.91 O ATOM 73 CB PRO A 6 -2.188 5.967 5.681 1.00 1.28 C ATOM 74 CG PRO A 6 -2.576 5.548 7.099 1.00 1.34 C ATOM 75 CD PRO A 6 -3.856 4.743 6.877 1.00 1.12 C ATOM 0 HA PRO A 6 -2.886 5.057 3.824 1.00 0.96 H new ATOM 0 HB2 PRO A 6 -1.120 6.166 5.597 1.00 1.28 H new ATOM 0 HB3 PRO A 6 -2.706 6.875 5.373 1.00 1.28 H new ATOM 0 HG2 PRO A 6 -1.798 4.948 7.571 1.00 1.34 H new ATOM 0 HG3 PRO A 6 -2.747 6.411 7.743 1.00 1.34 H new ATOM 0 HD2 PRO A 6 -3.968 3.966 7.633 1.00 1.12 H new ATOM 0 HD3 PRO A 6 -4.738 5.380 6.942 1.00 1.12 H new ATOM 83 N LYS A 7 -0.468 4.206 3.880 1.00 0.90 N ATOM 84 CA LYS A 7 0.895 3.702 3.913 1.00 0.85 C ATOM 85 C LYS A 7 1.373 3.553 5.347 1.00 0.83 C ATOM 86 O LYS A 7 1.282 4.468 6.163 1.00 0.95 O ATOM 87 CB LYS A 7 1.759 4.708 3.152 1.00 0.91 C ATOM 88 CG LYS A 7 3.232 4.911 3.488 1.00 1.19 C ATOM 89 CD LYS A 7 3.675 6.254 2.869 1.00 1.82 C ATOM 90 CE LYS A 7 3.090 7.529 3.538 1.00 2.38 C ATOM 91 NZ LYS A 7 1.848 8.070 2.925 1.00 2.79 N ATOM 0 H LYS A 7 -0.600 4.952 3.197 1.00 0.90 H new ATOM 0 HA LYS A 7 0.958 2.716 3.452 1.00 0.85 H new ATOM 0 HB2 LYS A 7 1.710 4.434 2.098 1.00 0.91 H new ATOM 0 HB3 LYS A 7 1.275 5.680 3.251 1.00 0.91 H new ATOM 0 HG2 LYS A 7 3.380 4.921 4.568 1.00 1.19 H new ATOM 0 HG3 LYS A 7 3.831 4.091 3.091 1.00 1.19 H new ATOM 0 HD2 LYS A 7 4.763 6.311 2.910 1.00 1.82 H new ATOM 0 HD3 LYS A 7 3.395 6.258 1.816 1.00 1.82 H new ATOM 0 HE2 LYS A 7 2.888 7.307 4.586 1.00 2.38 H new ATOM 0 HE3 LYS A 7 3.852 8.309 3.519 1.00 2.38 H new ATOM 0 HZ1 LYS A 7 1.864 9.109 2.968 1.00 2.79 H new ATOM 0 HZ2 LYS A 7 1.790 7.766 1.932 1.00 2.79 H new ATOM 0 HZ3 LYS A 7 1.021 7.714 3.445 1.00 2.79 H new ATOM 105 N LYS A 8 1.935 2.380 5.595 1.00 0.83 N ATOM 106 CA LYS A 8 2.631 1.992 6.804 1.00 0.95 C ATOM 107 C LYS A 8 3.525 0.806 6.436 1.00 0.78 C ATOM 108 O LYS A 8 3.092 -0.055 5.675 1.00 0.97 O ATOM 109 CB LYS A 8 1.601 1.706 7.905 1.00 1.31 C ATOM 110 CG LYS A 8 0.766 0.447 7.658 1.00 1.36 C ATOM 111 CD LYS A 8 -0.671 0.616 8.154 1.00 2.16 C ATOM 112 CE LYS A 8 -0.854 0.946 9.637 1.00 3.92 C ATOM 113 NZ LYS A 8 -2.294 0.944 9.979 1.00 5.17 N ATOM 0 H LYS A 8 1.913 1.626 4.908 1.00 0.83 H new ATOM 0 HA LYS A 8 3.272 2.775 7.208 1.00 0.95 H new ATOM 0 HB2 LYS A 8 2.120 1.605 8.858 1.00 1.31 H new ATOM 0 HB3 LYS A 8 0.932 2.562 7.995 1.00 1.31 H new ATOM 0 HG2 LYS A 8 0.759 0.218 6.592 1.00 1.36 H new ATOM 0 HG3 LYS A 8 1.228 -0.401 8.163 1.00 1.36 H new ATOM 0 HD2 LYS A 8 -1.142 1.406 7.569 1.00 2.16 H new ATOM 0 HD3 LYS A 8 -1.215 -0.305 7.941 1.00 2.16 H new ATOM 0 HE2 LYS A 8 -0.325 0.216 10.249 1.00 3.92 H new ATOM 0 HE3 LYS A 8 -0.420 1.921 9.858 1.00 3.92 H new ATOM 0 HZ1 LYS A 8 -2.405 0.983 11.012 1.00 5.17 H new ATOM 0 HZ2 LYS A 8 -2.754 1.772 9.550 1.00 5.17 H new ATOM 0 HZ3 LYS A 8 -2.736 0.076 9.615 1.00 5.17 H new ATOM 127 N VAL A 9 4.772 0.770 6.909 1.00 0.70 N ATOM 128 CA VAL A 9 5.728 -0.240 6.468 1.00 0.63 C ATOM 129 C VAL A 9 5.343 -1.607 7.047 1.00 0.82 C ATOM 130 O VAL A 9 4.973 -2.519 6.306 1.00 1.31 O ATOM 131 CB VAL A 9 7.159 0.204 6.834 1.00 0.68 C ATOM 132 CG1 VAL A 9 8.199 -0.821 6.368 1.00 0.77 C ATOM 133 CG2 VAL A 9 7.494 1.557 6.189 1.00 0.95 C ATOM 0 H VAL A 9 5.140 1.428 7.596 1.00 0.70 H new ATOM 0 HA VAL A 9 5.703 -0.345 5.383 1.00 0.63 H new ATOM 0 HB VAL A 9 7.194 0.289 7.920 1.00 0.68 H new ATOM 0 HG11 VAL A 9 9.197 -0.477 6.642 1.00 0.77 H new ATOM 0 HG12 VAL A 9 8.002 -1.781 6.845 1.00 0.77 H new ATOM 0 HG13 VAL A 9 8.139 -0.934 5.286 1.00 0.77 H new ATOM 0 HG21 VAL A 9 8.508 1.849 6.462 1.00 0.95 H new ATOM 0 HG22 VAL A 9 7.420 1.471 5.105 1.00 0.95 H new ATOM 0 HG23 VAL A 9 6.792 2.312 6.542 1.00 0.95 H new ATOM 143 N GLY A 10 5.435 -1.750 8.371 1.00 0.90 N ATOM 144 CA GLY A 10 5.167 -2.987 9.086 1.00 1.32 C ATOM 145 C GLY A 10 6.214 -3.172 10.181 1.00 1.18 C ATOM 146 O GLY A 10 7.089 -2.326 10.358 1.00 1.84 O ATOM 0 H GLY A 10 5.706 -0.983 8.987 1.00 0.90 H new ATOM 0 HA2 GLY A 10 4.168 -2.960 9.522 1.00 1.32 H new ATOM 0 HA3 GLY A 10 5.191 -3.831 8.397 1.00 1.32 H new ATOM 150 N ARG A 11 6.126 -4.282 10.923 1.00 1.39 N ATOM 151 CA ARG A 11 7.168 -4.640 11.886 1.00 1.53 C ATOM 152 C ARG A 11 8.448 -5.007 11.121 1.00 1.14 C ATOM 153 O ARG A 11 9.551 -4.568 11.460 1.00 1.62 O ATOM 154 CB ARG A 11 6.704 -5.800 12.783 1.00 2.28 C ATOM 155 CG ARG A 11 5.693 -5.399 13.872 1.00 2.64 C ATOM 156 CD ARG A 11 4.301 -5.033 13.335 1.00 3.62 C ATOM 157 NE ARG A 11 3.334 -4.807 14.424 1.00 4.50 N ATOM 158 CZ ARG A 11 2.655 -5.760 15.087 1.00 5.36 C ATOM 159 NH1 ARG A 11 2.888 -7.051 14.826 1.00 5.64 N ATOM 160 NH2 ARG A 11 1.750 -5.417 16.011 1.00 6.46 N ATOM 0 H ARG A 11 5.350 -4.942 10.874 1.00 1.39 H new ATOM 0 HA ARG A 11 7.373 -3.790 12.537 1.00 1.53 H new ATOM 0 HB2 ARG A 11 6.257 -6.571 12.156 1.00 2.28 H new ATOM 0 HB3 ARG A 11 7.577 -6.245 13.261 1.00 2.28 H new ATOM 0 HG2 ARG A 11 5.592 -6.222 14.579 1.00 2.64 H new ATOM 0 HG3 ARG A 11 6.091 -4.549 14.426 1.00 2.64 H new ATOM 0 HD2 ARG A 11 4.373 -4.135 12.721 1.00 3.62 H new ATOM 0 HD3 ARG A 11 3.939 -5.833 12.689 1.00 3.62 H new ATOM 0 HE ARG A 11 3.164 -3.840 14.700 1.00 4.50 H new ATOM 0 HH11 ARG A 11 3.581 -7.313 14.124 1.00 5.64 H new ATOM 0 HH12 ARG A 11 2.373 -7.774 15.329 1.00 5.64 H new ATOM 0 HH21 ARG A 11 1.575 -4.433 16.213 1.00 6.46 H new ATOM 0 HH22 ARG A 11 1.235 -6.140 16.514 1.00 6.46 H new ATOM 174 N CYS A 12 8.270 -5.778 10.049 1.00 1.55 N ATOM 175 CA CYS A 12 9.307 -6.168 9.106 1.00 1.21 C ATOM 176 C CYS A 12 9.652 -4.915 8.308 1.00 1.41 C ATOM 177 O CYS A 12 8.809 -4.032 8.169 1.00 1.90 O ATOM 178 CB CYS A 12 8.791 -7.213 8.102 1.00 1.39 C ATOM 179 SG CYS A 12 8.195 -8.834 8.650 1.00 2.03 S ATOM 0 H CYS A 12 7.357 -6.163 9.807 1.00 1.55 H new ATOM 0 HA CYS A 12 10.153 -6.590 9.649 1.00 1.21 H new ATOM 0 HB2 CYS A 12 7.977 -6.746 7.548 1.00 1.39 H new ATOM 0 HB3 CYS A 12 9.597 -7.395 7.391 1.00 1.39 H new ATOM 184 N LYS A 13 10.884 -4.815 7.813 1.00 1.48 N ATOM 185 CA LYS A 13 11.364 -3.650 7.087 1.00 2.05 C ATOM 186 C LYS A 13 12.188 -4.114 5.881 1.00 1.68 C ATOM 187 O LYS A 13 13.282 -3.613 5.638 1.00 2.52 O ATOM 188 CB LYS A 13 12.159 -2.768 8.062 1.00 2.88 C ATOM 189 CG LYS A 13 11.232 -2.033 9.046 1.00 4.06 C ATOM 190 CD LYS A 13 12.014 -1.299 10.144 1.00 4.57 C ATOM 191 CE LYS A 13 12.543 -2.234 11.245 1.00 5.09 C ATOM 192 NZ LYS A 13 11.463 -2.833 12.061 1.00 6.45 N ATOM 0 H LYS A 13 11.583 -5.552 7.908 1.00 1.48 H new ATOM 0 HA LYS A 13 10.543 -3.050 6.694 1.00 2.05 H new ATOM 0 HB2 LYS A 13 12.865 -3.385 8.618 1.00 2.88 H new ATOM 0 HB3 LYS A 13 12.745 -2.040 7.500 1.00 2.88 H new ATOM 0 HG2 LYS A 13 10.619 -1.317 8.499 1.00 4.06 H new ATOM 0 HG3 LYS A 13 10.551 -2.750 9.505 1.00 4.06 H new ATOM 0 HD2 LYS A 13 12.853 -0.771 9.691 1.00 4.57 H new ATOM 0 HD3 LYS A 13 11.370 -0.545 10.596 1.00 4.57 H new ATOM 0 HE2 LYS A 13 13.130 -3.030 10.787 1.00 5.09 H new ATOM 0 HE3 LYS A 13 13.216 -1.676 11.896 1.00 5.09 H new ATOM 0 HZ1 LYS A 13 11.877 -3.314 12.885 1.00 6.45 H new ATOM 0 HZ2 LYS A 13 10.817 -2.085 12.385 1.00 6.45 H new ATOM 0 HZ3 LYS A 13 10.936 -3.522 11.487 1.00 6.45 H new ATOM 206 N GLY A 14 11.659 -5.080 5.125 1.00 0.96 N ATOM 207 CA GLY A 14 12.239 -5.473 3.852 1.00 0.77 C ATOM 208 C GLY A 14 11.795 -4.490 2.771 1.00 0.81 C ATOM 209 O GLY A 14 10.743 -3.866 2.889 1.00 1.42 O ATOM 0 H GLY A 14 10.823 -5.604 5.382 1.00 0.96 H new ATOM 0 HA2 GLY A 14 13.327 -5.486 3.923 1.00 0.77 H new ATOM 0 HA3 GLY A 14 11.924 -6.484 3.592 1.00 0.77 H new ATOM 213 N TYR A 15 12.589 -4.341 1.711 1.00 0.77 N ATOM 214 CA TYR A 15 12.283 -3.414 0.633 1.00 0.72 C ATOM 215 C TYR A 15 11.313 -4.072 -0.346 1.00 0.61 C ATOM 216 O TYR A 15 11.711 -4.521 -1.418 1.00 0.79 O ATOM 217 CB TYR A 15 13.585 -2.958 -0.031 1.00 0.88 C ATOM 218 CG TYR A 15 13.417 -1.863 -1.069 1.00 0.92 C ATOM 219 CD1 TYR A 15 13.293 -0.522 -0.659 1.00 0.92 C ATOM 220 CD2 TYR A 15 13.385 -2.177 -2.441 1.00 1.01 C ATOM 221 CE1 TYR A 15 13.117 0.493 -1.615 1.00 1.00 C ATOM 222 CE2 TYR A 15 13.172 -1.165 -3.393 1.00 1.08 C ATOM 223 CZ TYR A 15 13.035 0.170 -2.979 1.00 1.07 C ATOM 224 OH TYR A 15 12.822 1.157 -3.894 1.00 1.19 O ATOM 0 H TYR A 15 13.458 -4.859 1.580 1.00 0.77 H new ATOM 0 HA TYR A 15 11.790 -2.522 1.019 1.00 0.72 H new ATOM 0 HB2 TYR A 15 14.267 -2.605 0.742 1.00 0.88 H new ATOM 0 HB3 TYR A 15 14.057 -3.819 -0.504 1.00 0.88 H new ATOM 0 HD1 TYR A 15 13.333 -0.273 0.391 1.00 0.92 H new ATOM 0 HD2 TYR A 15 13.525 -3.198 -2.763 1.00 1.01 H new ATOM 0 HE1 TYR A 15 13.045 1.523 -1.300 1.00 1.00 H new ATOM 0 HE2 TYR A 15 13.114 -1.414 -4.442 1.00 1.08 H new ATOM 0 HH TYR A 15 12.792 0.769 -4.793 1.00 1.19 H new ATOM 234 N PHE A 16 10.035 -4.121 0.028 1.00 0.44 N ATOM 235 CA PHE A 16 8.975 -4.591 -0.859 1.00 0.43 C ATOM 236 C PHE A 16 8.231 -3.383 -1.433 1.00 0.38 C ATOM 237 O PHE A 16 7.312 -2.893 -0.780 1.00 0.38 O ATOM 238 CB PHE A 16 8.009 -5.517 -0.110 1.00 0.50 C ATOM 239 CG PHE A 16 8.655 -6.752 0.483 1.00 0.56 C ATOM 240 CD1 PHE A 16 8.819 -7.910 -0.299 1.00 0.65 C ATOM 241 CD2 PHE A 16 9.104 -6.739 1.816 1.00 0.69 C ATOM 242 CE1 PHE A 16 9.404 -9.060 0.259 1.00 0.78 C ATOM 243 CE2 PHE A 16 9.685 -7.890 2.375 1.00 0.77 C ATOM 244 CZ PHE A 16 9.829 -9.053 1.599 1.00 0.78 C ATOM 0 H PHE A 16 9.707 -3.837 0.951 1.00 0.44 H new ATOM 0 HA PHE A 16 9.416 -5.165 -1.674 1.00 0.43 H new ATOM 0 HB2 PHE A 16 7.532 -4.952 0.691 1.00 0.50 H new ATOM 0 HB3 PHE A 16 7.220 -5.828 -0.795 1.00 0.50 H new ATOM 0 HD1 PHE A 16 8.495 -7.915 -1.329 1.00 0.65 H new ATOM 0 HD2 PHE A 16 9.002 -5.843 2.411 1.00 0.69 H new ATOM 0 HE1 PHE A 16 9.527 -9.949 -0.342 1.00 0.78 H new ATOM 0 HE2 PHE A 16 10.021 -7.881 3.401 1.00 0.77 H new ATOM 0 HZ PHE A 16 10.266 -9.941 2.032 1.00 0.78 H new ATOM 254 N PRO A 17 8.579 -2.870 -2.624 1.00 0.40 N ATOM 255 CA PRO A 17 7.795 -1.814 -3.241 1.00 0.37 C ATOM 256 C PRO A 17 6.392 -2.351 -3.549 1.00 0.37 C ATOM 257 O PRO A 17 6.252 -3.353 -4.246 1.00 0.50 O ATOM 258 CB PRO A 17 8.564 -1.406 -4.500 1.00 0.43 C ATOM 259 CG PRO A 17 9.350 -2.666 -4.863 1.00 0.50 C ATOM 260 CD PRO A 17 9.659 -3.294 -3.503 1.00 0.48 C ATOM 0 HA PRO A 17 7.659 -0.944 -2.599 1.00 0.37 H new ATOM 0 HB2 PRO A 17 7.890 -1.108 -5.303 1.00 0.43 H new ATOM 0 HB3 PRO A 17 9.226 -0.561 -4.310 1.00 0.43 H new ATOM 0 HG2 PRO A 17 8.765 -3.337 -5.492 1.00 0.50 H new ATOM 0 HG3 PRO A 17 10.261 -2.427 -5.412 1.00 0.50 H new ATOM 0 HD2 PRO A 17 9.704 -4.381 -3.574 1.00 0.48 H new ATOM 0 HD3 PRO A 17 10.626 -2.959 -3.127 1.00 0.48 H new ATOM 268 N ARG A 18 5.364 -1.700 -3.005 1.00 0.30 N ATOM 269 CA ARG A 18 3.957 -1.987 -3.245 1.00 0.30 C ATOM 270 C ARG A 18 3.274 -0.661 -3.579 1.00 0.28 C ATOM 271 O ARG A 18 3.915 0.388 -3.557 1.00 0.27 O ATOM 272 CB ARG A 18 3.339 -2.631 -1.991 1.00 0.37 C ATOM 273 CG ARG A 18 3.830 -4.052 -1.711 1.00 0.42 C ATOM 274 CD ARG A 18 3.101 -5.040 -2.624 1.00 0.41 C ATOM 275 NE ARG A 18 3.538 -6.418 -2.384 1.00 1.18 N ATOM 276 CZ ARG A 18 2.809 -7.335 -1.737 1.00 2.39 C ATOM 277 NH1 ARG A 18 1.488 -7.390 -1.912 1.00 3.12 N ATOM 278 NH2 ARG A 18 3.425 -8.198 -0.925 1.00 3.70 N ATOM 0 H ARG A 18 5.499 -0.924 -2.357 1.00 0.30 H new ATOM 0 HA ARG A 18 3.829 -2.688 -4.070 1.00 0.30 H new ATOM 0 HB2 ARG A 18 3.561 -2.005 -1.127 1.00 0.37 H new ATOM 0 HB3 ARG A 18 2.255 -2.648 -2.102 1.00 0.37 H new ATOM 0 HG2 ARG A 18 4.905 -4.115 -1.877 1.00 0.42 H new ATOM 0 HG3 ARG A 18 3.653 -4.309 -0.667 1.00 0.42 H new ATOM 0 HD2 ARG A 18 2.026 -4.964 -2.459 1.00 0.41 H new ATOM 0 HD3 ARG A 18 3.283 -4.776 -3.666 1.00 0.41 H new ATOM 0 HE ARG A 18 4.456 -6.696 -2.732 1.00 1.18 H new ATOM 0 HH11 ARG A 18 1.029 -6.731 -2.541 1.00 3.12 H new ATOM 0 HH12 ARG A 18 0.937 -8.091 -1.417 1.00 3.12 H new ATOM 0 HH21 ARG A 18 4.437 -8.152 -0.805 1.00 3.70 H new ATOM 0 HH22 ARG A 18 2.884 -8.903 -0.425 1.00 3.70 H new ATOM 292 N PHE A 19 1.976 -0.698 -3.877 1.00 0.30 N ATOM 293 CA PHE A 19 1.127 0.452 -4.108 1.00 0.27 C ATOM 294 C PHE A 19 0.044 0.461 -3.045 1.00 0.30 C ATOM 295 O PHE A 19 -0.469 -0.595 -2.689 1.00 0.38 O ATOM 296 CB PHE A 19 0.488 0.374 -5.498 1.00 0.25 C ATOM 297 CG PHE A 19 1.379 0.890 -6.608 1.00 0.25 C ATOM 298 CD1 PHE A 19 2.469 0.120 -7.050 1.00 0.30 C ATOM 299 CD2 PHE A 19 1.139 2.155 -7.176 1.00 0.30 C ATOM 300 CE1 PHE A 19 3.290 0.593 -8.088 1.00 0.37 C ATOM 301 CE2 PHE A 19 1.961 2.629 -8.213 1.00 0.35 C ATOM 302 CZ PHE A 19 3.033 1.845 -8.673 1.00 0.37 C ATOM 0 H PHE A 19 1.470 -1.579 -3.967 1.00 0.30 H new ATOM 0 HA PHE A 19 1.720 1.365 -4.056 1.00 0.27 H new ATOM 0 HB2 PHE A 19 0.223 -0.662 -5.709 1.00 0.25 H new ATOM 0 HB3 PHE A 19 -0.440 0.946 -5.494 1.00 0.25 H new ATOM 0 HD1 PHE A 19 2.676 -0.836 -6.592 1.00 0.30 H new ATOM 0 HD2 PHE A 19 0.322 2.762 -6.815 1.00 0.30 H new ATOM 0 HE1 PHE A 19 4.119 -0.006 -8.436 1.00 0.37 H new ATOM 0 HE2 PHE A 19 1.769 3.595 -8.656 1.00 0.35 H new ATOM 0 HZ PHE A 19 3.659 2.205 -9.476 1.00 0.37 H new ATOM 312 N TYR A 20 -0.326 1.644 -2.566 1.00 0.29 N ATOM 313 CA TYR A 20 -1.457 1.835 -1.680 1.00 0.31 C ATOM 314 C TYR A 20 -2.355 2.870 -2.340 1.00 0.27 C ATOM 315 O TYR A 20 -1.872 3.745 -3.062 1.00 0.29 O ATOM 316 CB TYR A 20 -1.004 2.270 -0.274 1.00 0.38 C ATOM 317 CG TYR A 20 -0.356 3.640 -0.150 1.00 0.42 C ATOM 318 CD1 TYR A 20 0.824 3.931 -0.855 1.00 0.49 C ATOM 319 CD2 TYR A 20 -0.884 4.603 0.731 1.00 0.49 C ATOM 320 CE1 TYR A 20 1.424 5.191 -0.750 1.00 0.61 C ATOM 321 CE2 TYR A 20 -0.227 5.836 0.904 1.00 0.60 C ATOM 322 CZ TYR A 20 0.916 6.131 0.145 1.00 0.65 C ATOM 323 OH TYR A 20 1.623 7.274 0.360 1.00 0.81 O ATOM 0 H TYR A 20 0.164 2.510 -2.790 1.00 0.29 H new ATOM 0 HA TYR A 20 -2.000 0.902 -1.532 1.00 0.31 H new ATOM 0 HB2 TYR A 20 -1.872 2.245 0.384 1.00 0.38 H new ATOM 0 HB3 TYR A 20 -0.299 1.527 0.100 1.00 0.38 H new ATOM 0 HD1 TYR A 20 1.272 3.176 -1.484 1.00 0.49 H new ATOM 0 HD2 TYR A 20 -1.794 4.396 1.275 1.00 0.49 H new ATOM 0 HE1 TYR A 20 2.280 5.435 -1.362 1.00 0.61 H new ATOM 0 HE2 TYR A 20 -0.602 6.553 1.619 1.00 0.60 H new ATOM 0 HH TYR A 20 1.048 8.050 0.196 1.00 0.81 H new ATOM 333 N PHE A 21 -3.658 2.783 -2.085 1.00 0.29 N ATOM 334 CA PHE A 21 -4.523 3.931 -2.244 1.00 0.28 C ATOM 335 C PHE A 21 -4.055 4.911 -1.184 1.00 0.30 C ATOM 336 O PHE A 21 -4.336 4.726 -0.001 1.00 0.36 O ATOM 337 CB PHE A 21 -5.995 3.551 -2.057 1.00 0.35 C ATOM 338 CG PHE A 21 -6.962 4.697 -2.303 1.00 0.42 C ATOM 339 CD1 PHE A 21 -7.183 5.662 -1.301 1.00 0.62 C ATOM 340 CD2 PHE A 21 -7.772 4.699 -3.454 1.00 1.03 C ATOM 341 CE1 PHE A 21 -8.211 6.608 -1.438 1.00 0.64 C ATOM 342 CE2 PHE A 21 -8.836 5.612 -3.564 1.00 1.40 C ATOM 343 CZ PHE A 21 -9.034 6.590 -2.574 1.00 0.98 C ATOM 0 H PHE A 21 -4.128 1.934 -1.770 1.00 0.29 H new ATOM 0 HA PHE A 21 -4.464 4.357 -3.245 1.00 0.28 H new ATOM 0 HB2 PHE A 21 -6.238 2.732 -2.734 1.00 0.35 H new ATOM 0 HB3 PHE A 21 -6.138 3.179 -1.043 1.00 0.35 H new ATOM 0 HD1 PHE A 21 -6.557 5.674 -0.421 1.00 0.62 H new ATOM 0 HD2 PHE A 21 -7.576 3.999 -4.253 1.00 1.03 H new ATOM 0 HE1 PHE A 21 -8.368 7.350 -0.669 1.00 0.64 H new ATOM 0 HE2 PHE A 21 -9.503 5.562 -4.412 1.00 1.40 H new ATOM 0 HZ PHE A 21 -9.817 7.325 -2.687 1.00 0.98 H new ATOM 353 N ASP A 22 -3.301 5.918 -1.600 1.00 0.32 N ATOM 354 CA ASP A 22 -2.906 6.986 -0.722 1.00 0.43 C ATOM 355 C ASP A 22 -4.150 7.820 -0.482 1.00 0.45 C ATOM 356 O ASP A 22 -4.592 8.547 -1.366 1.00 0.45 O ATOM 357 CB ASP A 22 -1.759 7.760 -1.368 1.00 0.49 C ATOM 358 CG ASP A 22 -1.367 8.952 -0.543 1.00 0.64 C ATOM 359 OD1 ASP A 22 -2.196 9.873 -0.541 1.00 1.56 O ATOM 360 OD2 ASP A 22 -0.270 8.952 0.047 1.00 2.08 O ATOM 0 H ASP A 22 -2.952 6.009 -2.554 1.00 0.32 H new ATOM 0 HA ASP A 22 -2.528 6.641 0.240 1.00 0.43 H new ATOM 0 HB2 ASP A 22 -0.899 7.102 -1.491 1.00 0.49 H new ATOM 0 HB3 ASP A 22 -2.055 8.087 -2.365 1.00 0.49 H new ATOM 365 N SER A 23 -4.756 7.654 0.693 1.00 0.66 N ATOM 366 CA SER A 23 -5.932 8.409 1.098 1.00 0.78 C ATOM 367 C SER A 23 -5.548 9.846 1.481 1.00 0.97 C ATOM 368 O SER A 23 -6.408 10.720 1.546 1.00 1.14 O ATOM 369 CB SER A 23 -6.648 7.664 2.235 1.00 0.95 C ATOM 370 OG SER A 23 -8.018 8.011 2.279 1.00 1.11 O ATOM 0 H SER A 23 -4.438 6.985 1.394 1.00 0.66 H new ATOM 0 HA SER A 23 -6.628 8.489 0.263 1.00 0.78 H new ATOM 0 HB2 SER A 23 -6.545 6.588 2.092 1.00 0.95 H new ATOM 0 HB3 SER A 23 -6.176 7.906 3.188 1.00 0.95 H new ATOM 0 HG SER A 23 -8.455 7.525 3.009 1.00 1.11 H new ATOM 376 N GLU A 24 -4.253 10.101 1.699 1.00 1.04 N ATOM 377 CA GLU A 24 -3.721 11.405 2.058 1.00 1.29 C ATOM 378 C GLU A 24 -4.017 12.382 0.895 1.00 1.16 C ATOM 379 O GLU A 24 -4.428 13.521 1.110 1.00 1.47 O ATOM 380 CB GLU A 24 -2.210 11.218 2.324 1.00 1.43 C ATOM 381 CG GLU A 24 -1.900 10.441 3.622 1.00 1.85 C ATOM 382 CD GLU A 24 -0.600 9.626 3.538 1.00 3.40 C ATOM 383 OE1 GLU A 24 0.492 10.231 3.442 1.00 4.34 O ATOM 384 OE2 GLU A 24 -0.652 8.372 3.576 1.00 4.21 O ATOM 0 H GLU A 24 -3.533 9.382 1.627 1.00 1.04 H new ATOM 0 HA GLU A 24 -4.177 11.825 2.955 1.00 1.29 H new ATOM 0 HB2 GLU A 24 -1.764 10.691 1.480 1.00 1.43 H new ATOM 0 HB3 GLU A 24 -1.735 12.198 2.375 1.00 1.43 H new ATOM 0 HG2 GLU A 24 -1.828 11.144 4.452 1.00 1.85 H new ATOM 0 HG3 GLU A 24 -2.730 9.770 3.844 1.00 1.85 H new ATOM 391 N THR A 25 -3.836 11.907 -0.340 1.00 0.82 N ATOM 392 CA THR A 25 -4.079 12.570 -1.622 1.00 0.77 C ATOM 393 C THR A 25 -5.343 12.057 -2.331 1.00 0.74 C ATOM 394 O THR A 25 -5.876 12.750 -3.204 1.00 0.84 O ATOM 395 CB THR A 25 -2.875 12.339 -2.555 1.00 0.67 C ATOM 396 OG1 THR A 25 -2.733 10.973 -2.848 1.00 0.59 O ATOM 397 CG2 THR A 25 -1.570 12.884 -1.967 1.00 0.82 C ATOM 0 H THR A 25 -3.483 10.960 -0.480 1.00 0.82 H new ATOM 0 HA THR A 25 -4.221 13.629 -1.406 1.00 0.77 H new ATOM 0 HB THR A 25 -3.077 12.889 -3.474 1.00 0.67 H new ATOM 0 HG1 THR A 25 -2.403 10.501 -2.055 1.00 0.59 H new ATOM 0 HG21 THR A 25 -0.752 12.697 -2.662 1.00 0.82 H new ATOM 0 HG22 THR A 25 -1.666 13.957 -1.800 1.00 0.82 H new ATOM 0 HG23 THR A 25 -1.362 12.387 -1.019 1.00 0.82 H new ATOM 405 N GLY A 26 -5.755 10.818 -2.051 1.00 0.65 N ATOM 406 CA GLY A 26 -6.843 10.089 -2.698 1.00 0.69 C ATOM 407 C GLY A 26 -6.403 9.346 -3.970 1.00 0.68 C ATOM 408 O GLY A 26 -7.200 9.196 -4.902 1.00 0.98 O ATOM 0 H GLY A 26 -5.308 10.265 -1.320 1.00 0.65 H new ATOM 0 HA2 GLY A 26 -7.261 9.371 -1.992 1.00 0.69 H new ATOM 0 HA3 GLY A 26 -7.640 10.788 -2.951 1.00 0.69 H new ATOM 412 N LYS A 27 -5.147 8.891 -4.058 1.00 0.48 N ATOM 413 CA LYS A 27 -4.485 8.522 -5.314 1.00 0.44 C ATOM 414 C LYS A 27 -3.700 7.209 -5.157 1.00 0.25 C ATOM 415 O LYS A 27 -3.056 6.994 -4.138 1.00 0.40 O ATOM 416 CB LYS A 27 -3.586 9.698 -5.745 1.00 0.74 C ATOM 417 CG LYS A 27 -4.413 10.987 -5.872 1.00 1.51 C ATOM 418 CD LYS A 27 -3.621 12.145 -6.488 1.00 1.91 C ATOM 419 CE LYS A 27 -4.508 13.394 -6.655 1.00 3.36 C ATOM 420 NZ LYS A 27 -4.933 13.998 -5.371 1.00 4.49 N ATOM 0 H LYS A 27 -4.550 8.767 -3.240 1.00 0.48 H new ATOM 0 HA LYS A 27 -5.223 8.337 -6.094 1.00 0.44 H new ATOM 0 HB2 LYS A 27 -2.789 9.841 -5.016 1.00 0.74 H new ATOM 0 HB3 LYS A 27 -3.109 9.469 -6.698 1.00 0.74 H new ATOM 0 HG2 LYS A 27 -5.293 10.789 -6.484 1.00 1.51 H new ATOM 0 HG3 LYS A 27 -4.770 11.282 -4.885 1.00 1.51 H new ATOM 0 HD2 LYS A 27 -2.767 12.383 -5.854 1.00 1.91 H new ATOM 0 HD3 LYS A 27 -3.225 11.844 -7.458 1.00 1.91 H new ATOM 0 HE2 LYS A 27 -3.965 14.140 -7.235 1.00 3.36 H new ATOM 0 HE3 LYS A 27 -5.394 13.126 -7.231 1.00 3.36 H new ATOM 0 HZ1 LYS A 27 -5.497 14.851 -5.559 1.00 4.49 H new ATOM 0 HZ2 LYS A 27 -5.507 13.313 -4.839 1.00 4.49 H new ATOM 0 HZ3 LYS A 27 -4.093 14.254 -4.813 1.00 4.49 H new ATOM 434 N CYS A 28 -3.746 6.298 -6.136 1.00 0.26 N ATOM 435 CA CYS A 28 -2.957 5.068 -6.066 1.00 0.29 C ATOM 436 C CYS A 28 -1.480 5.415 -6.246 1.00 0.35 C ATOM 437 O CYS A 28 -1.110 5.981 -7.272 1.00 0.57 O ATOM 438 CB CYS A 28 -3.404 4.066 -7.130 1.00 0.39 C ATOM 439 SG CYS A 28 -4.953 3.187 -6.791 1.00 0.43 S ATOM 0 H CYS A 28 -4.316 6.390 -6.977 1.00 0.26 H new ATOM 0 HA CYS A 28 -3.109 4.602 -5.092 1.00 0.29 H new ATOM 0 HB2 CYS A 28 -3.509 4.595 -8.077 1.00 0.39 H new ATOM 0 HB3 CYS A 28 -2.612 3.329 -7.262 1.00 0.39 H new ATOM 444 N THR A 29 -0.655 5.095 -5.248 1.00 0.30 N ATOM 445 CA THR A 29 0.686 5.642 -5.073 1.00 0.35 C ATOM 446 C THR A 29 1.617 4.526 -4.591 1.00 0.34 C ATOM 447 O THR A 29 1.153 3.664 -3.850 1.00 0.34 O ATOM 448 CB THR A 29 0.565 6.729 -3.996 1.00 0.39 C ATOM 449 OG1 THR A 29 -0.378 7.701 -4.400 1.00 0.51 O ATOM 450 CG2 THR A 29 1.867 7.448 -3.661 1.00 0.44 C ATOM 0 H THR A 29 -0.911 4.429 -4.520 1.00 0.30 H new ATOM 0 HA THR A 29 1.089 6.051 -5.999 1.00 0.35 H new ATOM 0 HB THR A 29 0.254 6.200 -3.095 1.00 0.39 H new ATOM 0 HG1 THR A 29 -1.284 7.358 -4.254 1.00 0.51 H new ATOM 0 HG21 THR A 29 1.681 8.197 -2.891 1.00 0.44 H new ATOM 0 HG22 THR A 29 2.598 6.726 -3.296 1.00 0.44 H new ATOM 0 HG23 THR A 29 2.254 7.936 -4.556 1.00 0.44 H new ATOM 458 N PRO A 30 2.901 4.509 -4.986 1.00 0.35 N ATOM 459 CA PRO A 30 3.868 3.525 -4.516 1.00 0.33 C ATOM 460 C PRO A 30 4.314 3.804 -3.072 1.00 0.36 C ATOM 461 O PRO A 30 4.350 4.956 -2.645 1.00 0.46 O ATOM 462 CB PRO A 30 5.044 3.615 -5.490 1.00 0.39 C ATOM 463 CG PRO A 30 4.993 5.069 -5.962 1.00 0.45 C ATOM 464 CD PRO A 30 3.500 5.382 -5.980 1.00 0.40 C ATOM 0 HA PRO A 30 3.436 2.525 -4.495 1.00 0.33 H new ATOM 0 HB2 PRO A 30 5.990 3.383 -5.002 1.00 0.39 H new ATOM 0 HB3 PRO A 30 4.934 2.918 -6.320 1.00 0.39 H new ATOM 0 HG2 PRO A 30 5.534 5.730 -5.285 1.00 0.45 H new ATOM 0 HG3 PRO A 30 5.440 5.187 -6.949 1.00 0.45 H new ATOM 0 HD2 PRO A 30 3.317 6.430 -5.741 1.00 0.40 H new ATOM 0 HD3 PRO A 30 3.074 5.201 -6.967 1.00 0.40 H new ATOM 472 N PHE A 31 4.690 2.760 -2.326 1.00 0.32 N ATOM 473 CA PHE A 31 5.276 2.843 -0.989 1.00 0.36 C ATOM 474 C PHE A 31 6.116 1.587 -0.755 1.00 0.33 C ATOM 475 O PHE A 31 5.958 0.600 -1.471 1.00 0.32 O ATOM 476 CB PHE A 31 4.185 2.992 0.089 1.00 0.39 C ATOM 477 CG PHE A 31 3.493 1.706 0.510 1.00 0.37 C ATOM 478 CD1 PHE A 31 2.672 1.015 -0.399 1.00 0.36 C ATOM 479 CD2 PHE A 31 3.666 1.196 1.813 1.00 0.47 C ATOM 480 CE1 PHE A 31 1.929 -0.099 0.024 1.00 0.38 C ATOM 481 CE2 PHE A 31 2.950 0.058 2.224 1.00 0.51 C ATOM 482 CZ PHE A 31 2.051 -0.564 1.343 1.00 0.45 C ATOM 0 H PHE A 31 4.590 1.799 -2.652 1.00 0.32 H new ATOM 0 HA PHE A 31 5.909 3.728 -0.919 1.00 0.36 H new ATOM 0 HB2 PHE A 31 4.633 3.448 0.972 1.00 0.39 H new ATOM 0 HB3 PHE A 31 3.429 3.686 -0.279 1.00 0.39 H new ATOM 0 HD1 PHE A 31 2.613 1.342 -1.426 1.00 0.36 H new ATOM 0 HD2 PHE A 31 4.349 1.680 2.496 1.00 0.47 H new ATOM 0 HE1 PHE A 31 1.264 -0.598 -0.665 1.00 0.38 H new ATOM 0 HE2 PHE A 31 3.092 -0.338 3.219 1.00 0.51 H new ATOM 0 HZ PHE A 31 1.454 -1.399 1.679 1.00 0.45 H new ATOM 492 N ILE A 32 7.005 1.613 0.240 1.00 0.37 N ATOM 493 CA ILE A 32 7.741 0.426 0.652 1.00 0.38 C ATOM 494 C ILE A 32 6.914 -0.258 1.739 1.00 0.41 C ATOM 495 O ILE A 32 6.741 0.279 2.832 1.00 0.42 O ATOM 496 CB ILE A 32 9.171 0.786 1.100 1.00 0.44 C ATOM 497 CG1 ILE A 32 10.115 0.974 -0.103 1.00 0.64 C ATOM 498 CG2 ILE A 32 9.789 -0.328 1.964 1.00 0.62 C ATOM 499 CD1 ILE A 32 9.620 1.935 -1.187 1.00 0.67 C ATOM 0 H ILE A 32 7.230 2.451 0.776 1.00 0.37 H new ATOM 0 HA ILE A 32 7.878 -0.267 -0.178 1.00 0.38 H new ATOM 0 HB ILE A 32 9.075 1.713 1.666 1.00 0.44 H new ATOM 0 HG12 ILE A 32 11.076 1.333 0.265 1.00 0.64 H new ATOM 0 HG13 ILE A 32 10.292 -0.000 -0.559 1.00 0.64 H new ATOM 0 HG21 ILE A 32 10.797 -0.040 2.262 1.00 0.62 H new ATOM 0 HG22 ILE A 32 9.177 -0.480 2.853 1.00 0.62 H new ATOM 0 HG23 ILE A 32 9.831 -1.253 1.389 1.00 0.62 H new ATOM 0 HD11 ILE A 32 10.359 1.994 -1.986 1.00 0.67 H new ATOM 0 HD12 ILE A 32 8.676 1.571 -1.592 1.00 0.67 H new ATOM 0 HD13 ILE A 32 9.472 2.925 -0.756 1.00 0.67 H new ATOM 511 N TYR A 33 6.404 -1.444 1.423 1.00 0.48 N ATOM 512 CA TYR A 33 5.802 -2.357 2.371 1.00 0.44 C ATOM 513 C TYR A 33 6.927 -3.115 3.077 1.00 0.64 C ATOM 514 O TYR A 33 7.953 -3.414 2.473 1.00 1.98 O ATOM 515 CB TYR A 33 4.878 -3.297 1.592 1.00 0.44 C ATOM 516 CG TYR A 33 4.480 -4.575 2.295 1.00 0.46 C ATOM 517 CD1 TYR A 33 3.926 -4.533 3.587 1.00 0.66 C ATOM 518 CD2 TYR A 33 4.603 -5.804 1.623 1.00 0.60 C ATOM 519 CE1 TYR A 33 3.461 -5.714 4.187 1.00 0.89 C ATOM 520 CE2 TYR A 33 4.089 -6.972 2.201 1.00 0.81 C ATOM 521 CZ TYR A 33 3.495 -6.925 3.470 1.00 0.92 C ATOM 522 OH TYR A 33 3.040 -8.085 4.015 1.00 1.24 O ATOM 0 H TYR A 33 6.401 -1.802 0.468 1.00 0.48 H new ATOM 0 HA TYR A 33 5.211 -1.841 3.128 1.00 0.44 H new ATOM 0 HB2 TYR A 33 3.971 -2.750 1.335 1.00 0.44 H new ATOM 0 HB3 TYR A 33 5.368 -3.560 0.654 1.00 0.44 H new ATOM 0 HD1 TYR A 33 3.858 -3.594 4.117 1.00 0.66 H new ATOM 0 HD2 TYR A 33 5.093 -5.847 0.662 1.00 0.60 H new ATOM 0 HE1 TYR A 33 3.078 -5.694 5.197 1.00 0.89 H new ATOM 0 HE2 TYR A 33 4.150 -7.910 1.668 1.00 0.81 H new ATOM 0 HH TYR A 33 2.927 -7.970 4.982 1.00 1.24 H new ATOM 532 N GLY A 34 6.732 -3.422 4.359 1.00 1.04 N ATOM 533 CA GLY A 34 7.736 -4.035 5.208 1.00 0.94 C ATOM 534 C GLY A 34 7.900 -5.536 4.991 1.00 0.73 C ATOM 535 O GLY A 34 8.990 -6.064 5.211 1.00 1.04 O ATOM 0 H GLY A 34 5.850 -3.245 4.840 1.00 1.04 H new ATOM 0 HA2 GLY A 34 8.694 -3.546 5.031 1.00 0.94 H new ATOM 0 HA3 GLY A 34 7.474 -3.856 6.251 1.00 0.94 H new ATOM 539 N GLY A 35 6.817 -6.228 4.618 1.00 0.79 N ATOM 540 CA GLY A 35 6.773 -7.685 4.482 1.00 0.82 C ATOM 541 C GLY A 35 6.125 -8.382 5.683 1.00 0.92 C ATOM 542 O GLY A 35 6.311 -9.581 5.867 1.00 1.75 O ATOM 0 H GLY A 35 5.928 -5.779 4.398 1.00 0.79 H new ATOM 0 HA2 GLY A 35 6.221 -7.943 3.578 1.00 0.82 H new ATOM 0 HA3 GLY A 35 7.787 -8.063 4.354 1.00 0.82 H new ATOM 546 N CYS A 36 5.379 -7.638 6.507 1.00 1.02 N ATOM 547 CA CYS A 36 4.762 -8.115 7.748 1.00 1.10 C ATOM 548 C CYS A 36 3.256 -7.822 7.714 1.00 1.68 C ATOM 549 O CYS A 36 2.687 -7.607 6.647 1.00 2.87 O ATOM 550 CB CYS A 36 5.457 -7.418 8.934 1.00 1.84 C ATOM 551 SG CYS A 36 6.590 -8.435 9.912 1.00 1.88 S ATOM 0 H CYS A 36 5.182 -6.655 6.321 1.00 1.02 H new ATOM 0 HA CYS A 36 4.884 -9.193 7.859 1.00 1.10 H new ATOM 0 HB2 CYS A 36 6.011 -6.562 8.550 1.00 1.84 H new ATOM 0 HB3 CYS A 36 4.687 -7.027 9.600 1.00 1.84 H new ATOM 556 N GLY A 37 2.608 -7.738 8.878 1.00 1.42 N ATOM 557 CA GLY A 37 1.293 -7.159 9.079 1.00 1.93 C ATOM 558 C GLY A 37 1.337 -5.652 8.840 1.00 1.41 C ATOM 559 O GLY A 37 1.200 -4.863 9.769 1.00 2.61 O ATOM 0 H GLY A 37 3.013 -8.092 9.745 1.00 1.42 H new ATOM 0 HA2 GLY A 37 0.577 -7.621 8.400 1.00 1.93 H new ATOM 0 HA3 GLY A 37 0.949 -7.364 10.093 1.00 1.93 H new ATOM 563 N GLY A 38 1.565 -5.286 7.581 1.00 0.99 N ATOM 564 CA GLY A 38 1.447 -3.929 7.066 1.00 1.91 C ATOM 565 C GLY A 38 -0.014 -3.489 7.144 1.00 1.77 C ATOM 566 O GLY A 38 -0.416 -2.861 8.120 1.00 2.42 O ATOM 0 H GLY A 38 1.848 -5.955 6.865 1.00 0.99 H new ATOM 0 HA2 GLY A 38 2.075 -3.251 7.645 1.00 1.91 H new ATOM 0 HA3 GLY A 38 1.798 -3.886 6.035 1.00 1.91 H new ATOM 570 N ASN A 39 -0.805 -3.861 6.130 1.00 1.15 N ATOM 571 CA ASN A 39 -2.263 -3.795 6.071 1.00 0.92 C ATOM 572 C ASN A 39 -2.710 -4.382 4.733 1.00 0.88 C ATOM 573 O ASN A 39 -1.882 -4.909 3.993 1.00 1.07 O ATOM 574 CB ASN A 39 -2.812 -2.376 6.290 1.00 0.83 C ATOM 575 CG ASN A 39 -2.347 -1.335 5.273 1.00 0.85 C ATOM 576 OD1 ASN A 39 -2.064 -1.651 4.123 1.00 1.16 O ATOM 577 ND2 ASN A 39 -2.309 -0.082 5.705 1.00 0.87 N ATOM 0 H ASN A 39 -0.411 -4.243 5.270 1.00 1.15 H new ATOM 0 HA ASN A 39 -2.676 -4.380 6.892 1.00 0.92 H new ATOM 0 HB2 ASN A 39 -3.901 -2.418 6.271 1.00 0.83 H new ATOM 0 HB3 ASN A 39 -2.523 -2.042 7.286 1.00 0.83 H new ATOM 0 HD21 ASN A 39 -2.035 0.668 5.070 1.00 0.87 H new ATOM 0 HD22 ASN A 39 -2.554 0.132 6.672 1.00 0.87 H new ATOM 584 N GLY A 40 -4.010 -4.303 4.433 1.00 0.83 N ATOM 585 CA GLY A 40 -4.577 -4.792 3.184 1.00 0.99 C ATOM 586 C GLY A 40 -4.429 -3.791 2.037 1.00 0.69 C ATOM 587 O GLY A 40 -4.515 -4.177 0.872 1.00 0.61 O ATOM 0 H GLY A 40 -4.701 -3.892 5.061 1.00 0.83 H new ATOM 0 HA2 GLY A 40 -4.089 -5.727 2.910 1.00 0.99 H new ATOM 0 HA3 GLY A 40 -5.634 -5.015 3.332 1.00 0.99 H new ATOM 591 N ASN A 41 -4.221 -2.504 2.339 1.00 0.60 N ATOM 592 CA ASN A 41 -4.083 -1.464 1.325 1.00 0.50 C ATOM 593 C ASN A 41 -2.656 -1.505 0.776 1.00 0.51 C ATOM 594 O ASN A 41 -1.855 -0.604 1.012 1.00 0.62 O ATOM 595 CB ASN A 41 -4.465 -0.101 1.920 1.00 0.54 C ATOM 596 CG ASN A 41 -4.489 0.986 0.846 1.00 0.76 C ATOM 597 OD1 ASN A 41 -4.361 0.711 -0.343 1.00 1.70 O ATOM 598 ND2 ASN A 41 -4.691 2.235 1.236 1.00 0.43 N ATOM 0 H ASN A 41 -4.144 -2.159 3.296 1.00 0.60 H new ATOM 0 HA ASN A 41 -4.763 -1.635 0.490 1.00 0.50 H new ATOM 0 HB2 ASN A 41 -5.445 -0.170 2.393 1.00 0.54 H new ATOM 0 HB3 ASN A 41 -3.753 0.170 2.700 1.00 0.54 H new ATOM 0 HD21 ASN A 41 -4.742 2.983 0.545 1.00 0.43 H new ATOM 0 HD22 ASN A 41 -4.796 2.449 2.228 1.00 0.43 H new ATOM 605 N ASN A 42 -2.328 -2.617 0.115 1.00 0.49 N ATOM 606 CA ASN A 42 -0.969 -3.134 0.036 1.00 0.45 C ATOM 607 C ASN A 42 -0.836 -3.980 -1.230 1.00 0.55 C ATOM 608 O ASN A 42 -0.729 -5.205 -1.176 1.00 0.94 O ATOM 609 CB ASN A 42 -0.713 -3.936 1.319 1.00 0.49 C ATOM 610 CG ASN A 42 0.747 -4.313 1.518 1.00 0.72 C ATOM 611 OD1 ASN A 42 1.292 -5.186 0.678 1.00 1.92 O flip ATOM 612 ND2 ASN A 42 1.389 -3.821 2.439 1.00 1.09 N flip ATOM 0 H ASN A 42 -3.010 -3.187 -0.385 1.00 0.49 H new ATOM 0 HA ASN A 42 -0.223 -2.342 -0.032 1.00 0.45 H new ATOM 0 HB2 ASN A 42 -1.049 -3.352 2.176 1.00 0.49 H new ATOM 0 HB3 ASN A 42 -1.315 -4.845 1.296 1.00 0.49 H new ATOM 0 HD21 ASN A 42 0.946 -3.153 3.070 1.00 1.09 H new ATOM 0 HD22 ASN A 42 2.366 -4.080 2.575 1.00 1.09 H new ATOM 619 N PHE A 43 -0.877 -3.305 -2.374 1.00 0.33 N ATOM 620 CA PHE A 43 -1.129 -3.882 -3.685 1.00 0.35 C ATOM 621 C PHE A 43 0.140 -3.933 -4.519 1.00 0.32 C ATOM 622 O PHE A 43 1.110 -3.251 -4.219 1.00 0.38 O ATOM 623 CB PHE A 43 -2.193 -3.025 -4.372 1.00 0.37 C ATOM 624 CG PHE A 43 -3.493 -2.952 -3.594 1.00 0.43 C ATOM 625 CD1 PHE A 43 -4.223 -4.129 -3.347 1.00 0.60 C ATOM 626 CD2 PHE A 43 -3.913 -1.740 -3.013 1.00 0.39 C ATOM 627 CE1 PHE A 43 -5.367 -4.092 -2.534 1.00 0.67 C ATOM 628 CE2 PHE A 43 -5.126 -1.684 -2.307 1.00 0.47 C ATOM 629 CZ PHE A 43 -5.836 -2.865 -2.037 1.00 0.58 C ATOM 0 H PHE A 43 -0.729 -2.297 -2.412 1.00 0.33 H new ATOM 0 HA PHE A 43 -1.477 -4.909 -3.577 1.00 0.35 H new ATOM 0 HB2 PHE A 43 -1.804 -2.017 -4.512 1.00 0.37 H new ATOM 0 HB3 PHE A 43 -2.393 -3.431 -5.364 1.00 0.37 H new ATOM 0 HD1 PHE A 43 -3.903 -5.063 -3.784 1.00 0.60 H new ATOM 0 HD2 PHE A 43 -3.303 -0.854 -3.110 1.00 0.39 H new ATOM 0 HE1 PHE A 43 -5.886 -5.007 -2.291 1.00 0.67 H new ATOM 0 HE2 PHE A 43 -5.513 -0.733 -1.972 1.00 0.47 H new ATOM 0 HZ PHE A 43 -6.741 -2.830 -1.448 1.00 0.58 H new ATOM 639 N GLU A 44 0.147 -4.724 -5.585 1.00 0.50 N ATOM 640 CA GLU A 44 1.340 -4.937 -6.373 1.00 0.46 C ATOM 641 C GLU A 44 1.555 -3.776 -7.350 1.00 0.45 C ATOM 642 O GLU A 44 2.691 -3.456 -7.692 1.00 0.56 O ATOM 643 CB GLU A 44 1.216 -6.312 -7.049 1.00 0.52 C ATOM 644 CG GLU A 44 2.393 -7.222 -6.666 1.00 0.99 C ATOM 645 CD GLU A 44 2.459 -7.470 -5.161 1.00 2.11 C ATOM 646 OE1 GLU A 44 1.401 -7.358 -4.500 1.00 3.37 O ATOM 647 OE2 GLU A 44 3.577 -7.710 -4.654 1.00 2.69 O ATOM 0 H GLU A 44 -0.672 -5.230 -5.921 1.00 0.50 H new ATOM 0 HA GLU A 44 2.235 -4.949 -5.751 1.00 0.46 H new ATOM 0 HB2 GLU A 44 0.278 -6.782 -6.755 1.00 0.52 H new ATOM 0 HB3 GLU A 44 1.185 -6.188 -8.131 1.00 0.52 H new ATOM 0 HG2 GLU A 44 2.299 -8.175 -7.187 1.00 0.99 H new ATOM 0 HG3 GLU A 44 3.326 -6.768 -7.000 1.00 0.99 H new ATOM 654 N THR A 45 0.470 -3.143 -7.809 1.00 0.44 N ATOM 655 CA THR A 45 0.520 -2.123 -8.851 1.00 0.46 C ATOM 656 C THR A 45 -0.560 -1.062 -8.627 1.00 0.39 C ATOM 657 O THR A 45 -1.551 -1.316 -7.940 1.00 0.35 O ATOM 658 CB THR A 45 0.323 -2.785 -10.224 1.00 0.58 C ATOM 659 OG1 THR A 45 -0.929 -3.441 -10.261 1.00 0.63 O ATOM 660 CG2 THR A 45 1.426 -3.793 -10.562 1.00 0.66 C ATOM 0 H THR A 45 -0.471 -3.328 -7.463 1.00 0.44 H new ATOM 0 HA THR A 45 1.493 -1.634 -8.814 1.00 0.46 H new ATOM 0 HB THR A 45 0.366 -1.990 -10.968 1.00 0.58 H new ATOM 0 HG1 THR A 45 -0.986 -3.991 -11.070 1.00 0.63 H new ATOM 0 HG21 THR A 45 1.233 -4.228 -11.543 1.00 0.66 H new ATOM 0 HG22 THR A 45 2.391 -3.286 -10.573 1.00 0.66 H new ATOM 0 HG23 THR A 45 1.439 -4.583 -9.811 1.00 0.66 H new ATOM 668 N LEU A 46 -0.408 0.102 -9.272 1.00 0.41 N ATOM 669 CA LEU A 46 -1.490 1.066 -9.459 1.00 0.38 C ATOM 670 C LEU A 46 -2.687 0.381 -10.098 1.00 0.39 C ATOM 671 O LEU A 46 -3.812 0.582 -9.655 1.00 0.38 O ATOM 672 CB LEU A 46 -1.001 2.278 -10.284 1.00 0.45 C ATOM 673 CG LEU A 46 -1.993 2.907 -11.291 1.00 0.49 C ATOM 674 CD1 LEU A 46 -3.053 3.756 -10.591 1.00 0.50 C ATOM 675 CD2 LEU A 46 -1.244 3.822 -12.264 1.00 0.58 C ATOM 0 H LEU A 46 0.478 0.400 -9.680 1.00 0.41 H new ATOM 0 HA LEU A 46 -1.806 1.449 -8.489 1.00 0.38 H new ATOM 0 HB2 LEU A 46 -0.692 3.056 -9.586 1.00 0.45 H new ATOM 0 HB3 LEU A 46 -0.112 1.972 -10.835 1.00 0.45 H new ATOM 0 HG LEU A 46 -2.476 2.082 -11.815 1.00 0.49 H new ATOM 0 HD11 LEU A 46 -3.729 4.179 -11.334 1.00 0.50 H new ATOM 0 HD12 LEU A 46 -3.619 3.133 -9.898 1.00 0.50 H new ATOM 0 HD13 LEU A 46 -2.568 4.562 -10.041 1.00 0.50 H new ATOM 0 HD21 LEU A 46 -1.951 4.260 -12.969 1.00 0.58 H new ATOM 0 HD22 LEU A 46 -0.747 4.617 -11.707 1.00 0.58 H new ATOM 0 HD23 LEU A 46 -0.500 3.242 -12.810 1.00 0.58 H new ATOM 687 N HIS A 47 -2.449 -0.414 -11.144 1.00 0.44 N ATOM 688 CA HIS A 47 -3.493 -1.206 -11.780 1.00 0.47 C ATOM 689 C HIS A 47 -4.304 -1.952 -10.715 1.00 0.42 C ATOM 690 O HIS A 47 -5.529 -1.851 -10.691 1.00 0.40 O ATOM 691 CB HIS A 47 -2.876 -2.156 -12.819 1.00 0.59 C ATOM 692 CG HIS A 47 -3.740 -3.351 -13.138 1.00 0.78 C ATOM 693 ND1 HIS A 47 -4.851 -3.362 -13.952 1.00 2.35 N ATOM 694 CD2 HIS A 47 -3.639 -4.589 -12.562 1.00 1.27 C ATOM 695 CE1 HIS A 47 -5.395 -4.589 -13.873 1.00 2.03 C ATOM 696 NE2 HIS A 47 -4.693 -5.370 -13.036 1.00 0.89 N ATOM 0 H HIS A 47 -1.528 -0.524 -11.569 1.00 0.44 H new ATOM 0 HA HIS A 47 -4.182 -0.550 -12.313 1.00 0.47 H new ATOM 0 HB2 HIS A 47 -2.686 -1.601 -13.738 1.00 0.59 H new ATOM 0 HB3 HIS A 47 -1.911 -2.505 -12.451 1.00 0.59 H new ATOM 0 HD2 HIS A 47 -2.878 -4.905 -11.864 1.00 1.27 H new ATOM 0 HE1 HIS A 47 -6.277 -4.904 -14.410 1.00 2.03 H new ATOM 0 HE2 HIS A 47 -4.891 -6.341 -12.795 1.00 0.89 H new ATOM 704 N GLN A 48 -3.621 -2.679 -9.829 1.00 0.46 N ATOM 705 CA GLN A 48 -4.286 -3.495 -8.828 1.00 0.51 C ATOM 706 C GLN A 48 -4.984 -2.607 -7.795 1.00 0.45 C ATOM 707 O GLN A 48 -6.162 -2.808 -7.519 1.00 0.53 O ATOM 708 CB GLN A 48 -3.285 -4.468 -8.200 1.00 0.68 C ATOM 709 CG GLN A 48 -3.978 -5.447 -7.246 1.00 0.95 C ATOM 710 CD GLN A 48 -2.970 -6.431 -6.671 1.00 1.20 C ATOM 711 OE1 GLN A 48 -2.294 -6.120 -5.698 1.00 1.99 O ATOM 712 NE2 GLN A 48 -2.833 -7.609 -7.270 1.00 1.56 N ATOM 0 H GLN A 48 -2.602 -2.715 -9.790 1.00 0.46 H new ATOM 0 HA GLN A 48 -5.064 -4.096 -9.298 1.00 0.51 H new ATOM 0 HB2 GLN A 48 -2.774 -5.024 -8.986 1.00 0.68 H new ATOM 0 HB3 GLN A 48 -2.522 -3.908 -7.658 1.00 0.68 H new ATOM 0 HG2 GLN A 48 -4.461 -4.897 -6.438 1.00 0.95 H new ATOM 0 HG3 GLN A 48 -4.762 -5.988 -7.776 1.00 0.95 H new ATOM 0 HE21 GLN A 48 -3.410 -7.840 -8.079 1.00 1.56 H new ATOM 0 HE22 GLN A 48 -2.151 -8.282 -6.921 1.00 1.56 H new ATOM 721 N CYS A 49 -4.276 -1.619 -7.236 1.00 0.38 N ATOM 722 CA CYS A 49 -4.852 -0.670 -6.282 1.00 0.40 C ATOM 723 C CYS A 49 -6.144 -0.070 -6.831 1.00 0.43 C ATOM 724 O CYS A 49 -7.172 -0.028 -6.155 1.00 0.58 O ATOM 725 CB CYS A 49 -3.824 0.426 -5.970 1.00 0.34 C ATOM 726 SG CYS A 49 -4.483 1.926 -5.197 1.00 0.42 S ATOM 0 H CYS A 49 -3.289 -1.457 -7.433 1.00 0.38 H new ATOM 0 HA CYS A 49 -5.100 -1.194 -5.359 1.00 0.40 H new ATOM 0 HB2 CYS A 49 -3.061 0.007 -5.314 1.00 0.34 H new ATOM 0 HB3 CYS A 49 -3.327 0.707 -6.898 1.00 0.34 H new ATOM 731 N ARG A 50 -6.085 0.373 -8.085 1.00 0.36 N ATOM 732 CA ARG A 50 -7.204 0.957 -8.787 1.00 0.42 C ATOM 733 C ARG A 50 -8.330 -0.061 -8.916 1.00 0.44 C ATOM 734 O ARG A 50 -9.429 0.189 -8.434 1.00 0.55 O ATOM 735 CB ARG A 50 -6.731 1.492 -10.137 1.00 0.43 C ATOM 736 CG ARG A 50 -7.866 2.091 -10.979 1.00 0.66 C ATOM 737 CD ARG A 50 -7.334 3.257 -11.818 1.00 1.07 C ATOM 738 NE ARG A 50 -6.083 2.899 -12.495 1.00 1.56 N ATOM 739 CZ ARG A 50 -5.979 2.339 -13.711 1.00 3.08 C ATOM 740 NH1 ARG A 50 -7.082 1.938 -14.353 1.00 3.57 N ATOM 741 NH2 ARG A 50 -4.776 2.182 -14.275 1.00 4.40 N ATOM 0 H ARG A 50 -5.234 0.331 -8.646 1.00 0.36 H new ATOM 0 HA ARG A 50 -7.607 1.799 -8.224 1.00 0.42 H new ATOM 0 HB2 ARG A 50 -5.968 2.253 -9.972 1.00 0.43 H new ATOM 0 HB3 ARG A 50 -6.259 0.684 -10.696 1.00 0.43 H new ATOM 0 HG2 ARG A 50 -8.290 1.327 -11.630 1.00 0.66 H new ATOM 0 HG3 ARG A 50 -8.670 2.437 -10.329 1.00 0.66 H new ATOM 0 HD2 ARG A 50 -8.081 3.546 -12.558 1.00 1.07 H new ATOM 0 HD3 ARG A 50 -7.168 4.123 -11.177 1.00 1.07 H new ATOM 0 HE ARG A 50 -5.214 3.093 -11.997 1.00 1.56 H new ATOM 0 HH11 ARG A 50 -7.997 2.058 -13.919 1.00 3.57 H new ATOM 0 HH12 ARG A 50 -7.008 1.512 -15.277 1.00 3.57 H new ATOM 0 HH21 ARG A 50 -3.937 2.488 -13.781 1.00 4.40 H new ATOM 0 HH22 ARG A 50 -4.697 1.757 -15.199 1.00 4.40 H new ATOM 755 N ALA A 51 -8.046 -1.198 -9.553 1.00 0.41 N ATOM 756 CA ALA A 51 -9.022 -2.255 -9.786 1.00 0.49 C ATOM 757 C ALA A 51 -9.735 -2.658 -8.493 1.00 0.57 C ATOM 758 O ALA A 51 -10.953 -2.807 -8.478 1.00 0.61 O ATOM 759 CB ALA A 51 -8.329 -3.461 -10.427 1.00 0.54 C ATOM 0 H ALA A 51 -7.120 -1.410 -9.925 1.00 0.41 H new ATOM 0 HA ALA A 51 -9.785 -1.877 -10.467 1.00 0.49 H new ATOM 0 HB1 ALA A 51 -9.060 -4.251 -10.601 1.00 0.54 H new ATOM 0 HB2 ALA A 51 -7.884 -3.163 -11.376 1.00 0.54 H new ATOM 0 HB3 ALA A 51 -7.549 -3.829 -9.761 1.00 0.54 H new ATOM 765 N ILE A 52 -8.975 -2.841 -7.411 1.00 0.63 N ATOM 766 CA ILE A 52 -9.529 -3.192 -6.113 1.00 0.73 C ATOM 767 C ILE A 52 -10.389 -2.042 -5.582 1.00 0.78 C ATOM 768 O ILE A 52 -11.532 -2.259 -5.188 1.00 0.88 O ATOM 769 CB ILE A 52 -8.398 -3.562 -5.132 1.00 0.71 C ATOM 770 CG1 ILE A 52 -7.642 -4.837 -5.557 1.00 0.87 C ATOM 771 CG2 ILE A 52 -8.936 -3.713 -3.701 1.00 0.86 C ATOM 772 CD1 ILE A 52 -8.389 -6.145 -5.275 1.00 1.51 C ATOM 0 H ILE A 52 -7.959 -2.749 -7.416 1.00 0.63 H new ATOM 0 HA ILE A 52 -10.171 -4.066 -6.218 1.00 0.73 H new ATOM 0 HB ILE A 52 -7.685 -2.738 -5.156 1.00 0.71 H new ATOM 0 HG12 ILE A 52 -7.429 -4.778 -6.624 1.00 0.87 H new ATOM 0 HG13 ILE A 52 -6.682 -4.864 -5.041 1.00 0.87 H new ATOM 0 HG21 ILE A 52 -8.117 -3.974 -3.030 1.00 0.86 H new ATOM 0 HG22 ILE A 52 -9.383 -2.772 -3.379 1.00 0.86 H new ATOM 0 HG23 ILE A 52 -9.690 -4.500 -3.677 1.00 0.86 H new ATOM 0 HD11 ILE A 52 -7.783 -6.989 -5.606 1.00 1.51 H new ATOM 0 HD12 ILE A 52 -8.579 -6.232 -4.205 1.00 1.51 H new ATOM 0 HD13 ILE A 52 -9.337 -6.146 -5.813 1.00 1.51 H new ATOM 784 N CYS A 53 -9.827 -0.831 -5.498 1.00 0.79 N ATOM 785 CA CYS A 53 -10.481 0.251 -4.773 1.00 0.90 C ATOM 786 C CYS A 53 -11.565 0.945 -5.597 1.00 1.24 C ATOM 787 O CYS A 53 -12.703 1.079 -5.152 1.00 1.75 O ATOM 788 CB CYS A 53 -9.467 1.299 -4.312 1.00 0.80 C ATOM 789 SG CYS A 53 -10.277 2.467 -3.200 1.00 1.20 S ATOM 0 H CYS A 53 -8.932 -0.582 -5.919 1.00 0.79 H new ATOM 0 HA CYS A 53 -10.954 -0.216 -3.909 1.00 0.90 H new ATOM 0 HB2 CYS A 53 -8.633 0.815 -3.804 1.00 0.80 H new ATOM 0 HB3 CYS A 53 -9.054 1.825 -5.173 1.00 0.80 H new