USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 36 CYS SG : rot -105:sc= -1.12! USER MOD Set 1.2: A 45 SER OG : rot 134:sc= -0.902! USER MOD Single : A 6 TYR OH : rot 114:sc= -0.634 USER MOD Single : A 7 THR OG1 : rot 27:sc= -2.72! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -91:sc= 1.1 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.155 K(o=-0.15,f=-1) USER MOD Single : A 17 SER OG : rot 130:sc= -1.7 USER MOD Single : A 18 GLN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 162:sc= -1.35! USER MOD Single : A 30 ASN : amide:sc= -2.56! C(o=-2.6!,f=-7.6!) USER MOD Single : A 31 CYS SG : rot 123:sc= 1.14 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.5!) USER MOD Single : A 41 SER OG : rot -69:sc= 0.254 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 47 SER OG : rot 1:sc= 0.696 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.672 -6.214 -5.479 1.00 0.00 N ATOM 14 CA ILE A 2 5.654 -5.944 -4.479 1.00 0.00 C ATOM 15 C ILE A 2 4.659 -7.105 -4.443 1.00 0.00 C ATOM 16 O ILE A 2 4.250 -7.544 -3.370 1.00 0.00 O ATOM 17 CB ILE A 2 5.002 -4.583 -4.732 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.805 -4.715 -5.675 1.00 0.00 C ATOM 19 CG2 ILE A 2 6.028 -3.571 -5.247 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.042 -3.393 -5.783 1.00 0.00 C ATOM 0 HA ILE A 2 6.102 -5.878 -3.488 1.00 0.00 H new ATOM 0 HB ILE A 2 4.624 -4.204 -3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.148 -5.022 -6.663 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.137 -5.496 -5.312 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.539 -2.612 -5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.820 -3.447 -4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.457 -3.932 -6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.196 -3.515 -6.460 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.679 -3.101 -4.798 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.706 -2.620 -6.169 1.00 0.00 H new ATOM 32 N GLU A 3 4.298 -7.570 -5.631 1.00 0.00 N ATOM 33 CA GLU A 3 3.358 -8.672 -5.749 1.00 0.00 C ATOM 34 C GLU A 3 3.837 -9.868 -4.924 1.00 0.00 C ATOM 35 O GLU A 3 3.029 -10.678 -4.472 1.00 0.00 O ATOM 36 CB GLU A 3 3.153 -9.063 -7.214 1.00 0.00 C ATOM 37 CG GLU A 3 2.054 -10.118 -7.351 1.00 0.00 C ATOM 38 CD GLU A 3 1.151 -9.817 -8.548 1.00 0.00 C ATOM 39 OE1 GLU A 3 0.898 -8.615 -8.781 1.00 0.00 O ATOM 40 OE2 GLU A 3 0.733 -10.795 -9.205 1.00 0.00 O ATOM 0 H GLU A 3 4.640 -7.204 -6.520 1.00 0.00 H new ATOM 0 HA GLU A 3 2.395 -8.347 -5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.889 -8.180 -7.796 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.086 -9.449 -7.625 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.504 -11.104 -7.469 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.457 -10.147 -6.439 1.00 0.00 H new ATOM 47 N ASP A 4 5.148 -9.941 -4.753 1.00 0.00 N ATOM 48 CA ASP A 4 5.744 -11.025 -3.990 1.00 0.00 C ATOM 49 C ASP A 4 5.493 -10.792 -2.499 1.00 0.00 C ATOM 50 O ASP A 4 5.757 -11.668 -1.677 1.00 0.00 O ATOM 51 CB ASP A 4 7.257 -11.087 -4.210 1.00 0.00 C ATOM 52 CG ASP A 4 7.690 -11.342 -5.656 1.00 0.00 C ATOM 53 OD1 ASP A 4 7.180 -10.618 -6.537 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.522 -12.255 -5.846 1.00 0.00 O ATOM 0 H ASP A 4 5.815 -9.267 -5.130 1.00 0.00 H new ATOM 0 HA ASP A 4 5.292 -11.959 -4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.697 -10.147 -3.875 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.669 -11.874 -3.579 1.00 0.00 H new ATOM 59 N PHE A 5 4.985 -9.607 -2.195 1.00 0.00 N ATOM 60 CA PHE A 5 4.695 -9.248 -0.818 1.00 0.00 C ATOM 61 C PHE A 5 3.229 -8.839 -0.654 1.00 0.00 C ATOM 62 O PHE A 5 2.860 -8.224 0.344 1.00 0.00 O ATOM 63 CB PHE A 5 5.586 -8.054 -0.469 1.00 0.00 C ATOM 64 CG PHE A 5 6.958 -8.443 0.084 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.119 -8.654 1.418 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.018 -8.578 -0.758 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.393 -9.015 1.932 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.292 -8.939 -0.244 1.00 0.00 C ATOM 69 CZ PHE A 5 9.452 -9.150 1.090 1.00 0.00 C ATOM 0 H PHE A 5 4.767 -8.883 -2.879 1.00 0.00 H new ATOM 0 HA PHE A 5 4.882 -10.101 -0.165 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.725 -7.444 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.073 -7.433 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.278 -8.547 2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.891 -8.411 -1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.520 -9.182 2.991 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.134 -9.046 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.421 -9.425 1.481 1.00 0.00 H new ATOM 79 N TYR A 6 2.434 -9.199 -1.651 1.00 0.00 N ATOM 80 CA TYR A 6 1.017 -8.877 -1.631 1.00 0.00 C ATOM 81 C TYR A 6 0.250 -9.834 -0.716 1.00 0.00 C ATOM 82 O TYR A 6 0.196 -11.036 -0.974 1.00 0.00 O ATOM 83 CB TYR A 6 0.522 -9.059 -3.067 1.00 0.00 C ATOM 84 CG TYR A 6 -0.892 -8.529 -3.310 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.386 -7.499 -2.535 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.675 -9.081 -4.304 1.00 0.00 C ATOM 87 CE1 TYR A 6 -2.718 -7.001 -2.763 1.00 0.00 C ATOM 88 CE2 TYR A 6 -3.006 -8.583 -4.532 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.462 -7.567 -3.751 1.00 0.00 C ATOM 90 OH TYR A 6 -4.720 -7.096 -3.967 1.00 0.00 O ATOM 0 H TYR A 6 2.744 -9.710 -2.477 1.00 0.00 H new ATOM 0 HA TYR A 6 0.860 -7.864 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.210 -8.553 -3.744 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.550 -10.119 -3.318 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.774 -7.067 -1.758 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.289 -9.887 -4.911 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.117 -6.196 -2.163 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.629 -9.007 -5.306 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.763 -6.671 -4.849 1.00 0.00 H new ATOM 100 N THR A 7 -0.323 -9.266 0.335 1.00 0.00 N ATOM 101 CA THR A 7 -1.083 -10.054 1.290 1.00 0.00 C ATOM 102 C THR A 7 -2.583 -9.820 1.100 1.00 0.00 C ATOM 103 O THR A 7 -3.155 -8.914 1.706 1.00 0.00 O ATOM 104 CB THR A 7 -0.586 -9.704 2.694 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.223 -8.464 2.989 1.00 0.00 O ATOM 106 CG2 THR A 7 0.907 -9.372 2.721 1.00 0.00 C ATOM 0 H THR A 7 -0.276 -8.269 0.546 1.00 0.00 H new ATOM 0 HA THR A 7 -0.930 -11.122 1.133 1.00 0.00 H new ATOM 0 HB THR A 7 -0.784 -10.538 3.367 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.061 -8.399 2.485 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.208 -9.131 3.741 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.477 -10.231 2.368 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.101 -8.517 2.074 1.00 0.00 H new ATOM 114 N SER A 8 -3.178 -10.651 0.257 1.00 0.00 N ATOM 115 CA SER A 8 -4.600 -10.545 -0.020 1.00 0.00 C ATOM 116 C SER A 8 -5.405 -10.939 1.220 1.00 0.00 C ATOM 117 O SER A 8 -6.622 -10.765 1.255 1.00 0.00 O ATOM 118 CB SER A 8 -4.996 -11.422 -1.210 1.00 0.00 C ATOM 119 OG SER A 8 -5.650 -10.673 -2.231 1.00 0.00 O ATOM 0 H SER A 8 -2.701 -11.401 -0.243 1.00 0.00 H new ATOM 0 HA SER A 8 -4.822 -9.509 -0.276 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.106 -11.897 -1.623 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.654 -12.221 -0.868 1.00 0.00 H new ATOM 0 HG SER A 8 -5.885 -11.268 -2.973 1.00 0.00 H new ATOM 125 N GLU A 9 -4.693 -11.462 2.207 1.00 0.00 N ATOM 126 CA GLU A 9 -5.327 -11.881 3.446 1.00 0.00 C ATOM 127 C GLU A 9 -5.817 -10.662 4.230 1.00 0.00 C ATOM 128 O GLU A 9 -6.976 -10.609 4.639 1.00 0.00 O ATOM 129 CB GLU A 9 -4.373 -12.728 4.290 1.00 0.00 C ATOM 130 CG GLU A 9 -5.070 -13.988 4.807 1.00 0.00 C ATOM 131 CD GLU A 9 -4.742 -14.230 6.282 1.00 0.00 C ATOM 132 OE1 GLU A 9 -3.658 -14.799 6.536 1.00 0.00 O ATOM 133 OE2 GLU A 9 -5.582 -13.841 7.121 1.00 0.00 O ATOM 0 H GLU A 9 -3.684 -11.605 2.174 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.189 -12.500 3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.504 -13.007 3.694 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.006 -12.140 5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.148 -13.889 4.682 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.759 -14.849 4.215 1.00 0.00 H new ATOM 140 N THR A 10 -4.911 -9.714 4.417 1.00 0.00 N ATOM 141 CA THR A 10 -5.237 -8.500 5.145 1.00 0.00 C ATOM 142 C THR A 10 -5.724 -7.415 4.182 1.00 0.00 C ATOM 143 O THR A 10 -6.500 -6.542 4.566 1.00 0.00 O ATOM 144 CB THR A 10 -4.005 -8.087 5.952 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.269 -6.736 6.322 1.00 0.00 O ATOM 146 CG2 THR A 10 -2.744 -7.998 5.090 1.00 0.00 C ATOM 0 H THR A 10 -3.951 -9.762 4.077 1.00 0.00 H new ATOM 0 HA THR A 10 -6.059 -8.666 5.841 1.00 0.00 H new ATOM 0 HB THR A 10 -3.843 -8.801 6.759 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.907 -6.133 5.640 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.899 -7.701 5.711 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.541 -8.970 4.641 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.893 -7.259 4.303 1.00 0.00 H new ATOM 154 N CYS A 11 -5.248 -7.507 2.948 1.00 0.00 N ATOM 155 CA CYS A 11 -5.626 -6.544 1.928 1.00 0.00 C ATOM 156 C CYS A 11 -7.130 -6.672 1.679 1.00 0.00 C ATOM 157 O CYS A 11 -7.658 -7.780 1.601 1.00 0.00 O ATOM 158 CB CYS A 11 -4.817 -6.736 0.643 1.00 0.00 C ATOM 159 SG CYS A 11 -4.810 -5.293 -0.482 1.00 0.00 S ATOM 0 H CYS A 11 -4.605 -8.233 2.632 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.401 -5.536 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.788 -6.975 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.215 -7.596 0.105 1.00 0.00 H new ATOM 164 N PRO A 12 -7.795 -5.491 1.559 1.00 0.00 N ATOM 165 CA PRO A 12 -9.228 -5.461 1.321 1.00 0.00 C ATOM 166 C PRO A 12 -9.551 -5.830 -0.128 1.00 0.00 C ATOM 167 O PRO A 12 -10.651 -6.295 -0.423 1.00 0.00 O ATOM 168 CB PRO A 12 -9.656 -4.048 1.683 1.00 0.00 C ATOM 169 CG PRO A 12 -8.388 -3.210 1.665 1.00 0.00 C ATOM 170 CD PRO A 12 -7.202 -4.160 1.645 1.00 0.00 C ATOM 0 HA PRO A 12 -9.770 -6.194 1.919 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.386 -3.666 0.969 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.127 -4.022 2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.372 -2.561 0.790 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.345 -2.564 2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.550 -3.961 0.795 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.595 -4.054 2.544 1.00 0.00 H new ATOM 178 N TYR A 13 -8.573 -5.610 -0.994 1.00 0.00 N ATOM 179 CA TYR A 13 -8.739 -5.915 -2.405 1.00 0.00 C ATOM 180 C TYR A 13 -7.897 -7.127 -2.807 1.00 0.00 C ATOM 181 O TYR A 13 -7.206 -7.712 -1.975 1.00 0.00 O ATOM 182 CB TYR A 13 -8.237 -4.685 -3.164 1.00 0.00 C ATOM 183 CG TYR A 13 -8.909 -3.376 -2.742 1.00 0.00 C ATOM 184 CD1 TYR A 13 -10.214 -3.121 -3.111 1.00 0.00 C ATOM 185 CD2 TYR A 13 -8.209 -2.451 -1.994 1.00 0.00 C ATOM 186 CE1 TYR A 13 -10.846 -1.889 -2.715 1.00 0.00 C ATOM 187 CE2 TYR A 13 -8.842 -1.220 -1.597 1.00 0.00 C ATOM 188 CZ TYR A 13 -10.129 -1.000 -1.978 1.00 0.00 C ATOM 189 OH TYR A 13 -10.726 0.164 -1.603 1.00 0.00 O ATOM 0 H TYR A 13 -7.662 -5.224 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.780 -6.147 -2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.161 -4.593 -3.016 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.400 -4.838 -4.231 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.761 -3.845 -3.697 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.187 -2.650 -1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.867 -1.676 -2.997 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.307 -0.488 -1.010 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.095 0.702 -1.080 1.00 0.00 H new ATOM 199 N LYS A 14 -7.982 -7.469 -4.085 1.00 0.00 N ATOM 200 CA LYS A 14 -7.237 -8.601 -4.608 1.00 0.00 C ATOM 201 C LYS A 14 -6.976 -8.388 -6.101 1.00 0.00 C ATOM 202 O LYS A 14 -6.722 -7.266 -6.537 1.00 0.00 O ATOM 203 CB LYS A 14 -7.960 -9.911 -4.290 1.00 0.00 C ATOM 204 CG LYS A 14 -9.303 -9.987 -5.018 1.00 0.00 C ATOM 205 CD LYS A 14 -10.318 -9.025 -4.397 1.00 0.00 C ATOM 206 CE LYS A 14 -10.709 -7.926 -5.386 1.00 0.00 C ATOM 207 NZ LYS A 14 -11.906 -8.326 -6.159 1.00 0.00 N ATOM 0 H LYS A 14 -8.556 -6.981 -4.773 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.264 -8.675 -4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.336 -10.755 -4.582 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.120 -9.990 -3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.164 -9.744 -6.072 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.688 -11.006 -4.974 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.207 -9.577 -4.091 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.896 -8.576 -3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.909 -6.999 -4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.880 -7.728 -6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.158 -7.569 -6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.703 -9.199 -6.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.700 -8.492 -5.508 1.00 0.00 H new ATOM 221 N ASN A 15 -7.049 -9.483 -6.843 1.00 0.00 N ATOM 222 CA ASN A 15 -6.824 -9.431 -8.278 1.00 0.00 C ATOM 223 C ASN A 15 -5.335 -9.203 -8.548 1.00 0.00 C ATOM 224 O ASN A 15 -4.649 -10.093 -9.049 1.00 0.00 O ATOM 225 CB ASN A 15 -7.602 -8.278 -8.915 1.00 0.00 C ATOM 226 CG ASN A 15 -8.573 -8.794 -9.979 1.00 0.00 C ATOM 227 OD1 ASN A 15 -9.112 -9.885 -9.888 1.00 0.00 O ATOM 228 ND2 ASN A 15 -8.765 -7.952 -10.990 1.00 0.00 N ATOM 0 H ASN A 15 -7.261 -10.412 -6.478 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.161 -10.374 -8.707 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -8.153 -7.738 -8.146 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -6.906 -7.570 -9.365 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.395 -8.204 -11.751 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -8.282 -7.054 -11.004 1.00 0.00 H new ATOM 235 N ASP A 16 -4.880 -8.007 -8.205 1.00 0.00 N ATOM 236 CA ASP A 16 -3.486 -7.652 -8.404 1.00 0.00 C ATOM 237 C ASP A 16 -3.011 -6.788 -7.234 1.00 0.00 C ATOM 238 O ASP A 16 -3.820 -6.151 -6.560 1.00 0.00 O ATOM 239 CB ASP A 16 -3.302 -6.846 -9.692 1.00 0.00 C ATOM 240 CG ASP A 16 -2.486 -7.545 -10.781 1.00 0.00 C ATOM 241 OD1 ASP A 16 -2.737 -8.751 -10.992 1.00 0.00 O ATOM 242 OD2 ASP A 16 -1.629 -6.857 -11.378 1.00 0.00 O ATOM 0 H ASP A 16 -5.452 -7.272 -7.790 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.909 -8.575 -8.470 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.285 -6.604 -10.095 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.817 -5.901 -9.446 1.00 0.00 H new ATOM 247 N SER A 17 -1.703 -6.794 -7.028 1.00 0.00 N ATOM 248 CA SER A 17 -1.111 -6.018 -5.951 1.00 0.00 C ATOM 249 C SER A 17 -1.078 -4.536 -6.330 1.00 0.00 C ATOM 250 O SER A 17 -1.186 -3.668 -5.465 1.00 0.00 O ATOM 251 CB SER A 17 0.299 -6.515 -5.624 1.00 0.00 C ATOM 252 OG SER A 17 1.021 -5.583 -4.824 1.00 0.00 O ATOM 0 H SER A 17 -1.036 -7.324 -7.589 1.00 0.00 H new ATOM 0 HA SER A 17 -1.727 -6.144 -5.060 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.235 -7.469 -5.101 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.844 -6.696 -6.551 1.00 0.00 H new ATOM 0 HG SER A 17 1.408 -6.046 -4.052 1.00 0.00 H new ATOM 258 N GLN A 18 -0.927 -4.293 -7.623 1.00 0.00 N ATOM 259 CA GLN A 18 -0.878 -2.931 -8.127 1.00 0.00 C ATOM 260 C GLN A 18 -2.224 -2.236 -7.911 1.00 0.00 C ATOM 261 O GLN A 18 -2.309 -1.010 -7.967 1.00 0.00 O ATOM 262 CB GLN A 18 -0.480 -2.907 -9.605 1.00 0.00 C ATOM 263 CG GLN A 18 0.079 -1.538 -10.000 1.00 0.00 C ATOM 264 CD GLN A 18 0.981 -1.649 -11.231 1.00 0.00 C ATOM 265 OE1 GLN A 18 0.535 -1.903 -12.338 1.00 0.00 O ATOM 266 NE2 GLN A 18 2.270 -1.445 -10.977 1.00 0.00 N ATOM 0 H GLN A 18 -0.837 -5.016 -8.337 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.116 -2.386 -7.570 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.266 -3.678 -9.797 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.347 -3.142 -10.223 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.742 -0.852 -10.207 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.644 -1.118 -9.168 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.576 -1.236 -10.027 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.953 -1.497 -11.733 1.00 0.00 H new ATOM 275 N LEU A 19 -3.241 -3.049 -7.668 1.00 0.00 N ATOM 276 CA LEU A 19 -4.578 -2.527 -7.443 1.00 0.00 C ATOM 277 C LEU A 19 -4.622 -1.816 -6.089 1.00 0.00 C ATOM 278 O LEU A 19 -4.824 -0.604 -6.026 1.00 0.00 O ATOM 279 CB LEU A 19 -5.619 -3.640 -7.587 1.00 0.00 C ATOM 280 CG LEU A 19 -7.047 -3.281 -7.172 1.00 0.00 C ATOM 281 CD1 LEU A 19 -7.584 -2.117 -8.007 1.00 0.00 C ATOM 282 CD2 LEU A 19 -7.962 -4.505 -7.239 1.00 0.00 C ATOM 0 H LEU A 19 -3.166 -4.065 -7.622 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.830 -1.786 -8.201 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.635 -3.963 -8.628 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.293 -4.494 -6.993 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.028 -2.950 -6.133 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.601 -1.882 -7.692 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.948 -1.243 -7.864 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.586 -2.396 -9.061 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.971 -4.222 -6.939 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.981 -4.890 -8.259 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.587 -5.277 -6.567 1.00 0.00 H new ATOM 294 N ALA A 20 -4.431 -2.600 -5.038 1.00 0.00 N ATOM 295 CA ALA A 20 -4.446 -2.060 -3.689 1.00 0.00 C ATOM 296 C ALA A 20 -3.377 -0.973 -3.567 1.00 0.00 C ATOM 297 O ALA A 20 -3.546 -0.012 -2.817 1.00 0.00 O ATOM 298 CB ALA A 20 -4.241 -3.194 -2.683 1.00 0.00 C ATOM 0 H ALA A 20 -4.265 -3.605 -5.093 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.410 -1.600 -3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.252 -2.789 -1.671 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.042 -3.925 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.282 -3.677 -2.870 1.00 0.00 H new ATOM 304 N TRP A 21 -2.299 -1.160 -4.315 1.00 0.00 N ATOM 305 CA TRP A 21 -1.203 -0.207 -4.301 1.00 0.00 C ATOM 306 C TRP A 21 -1.674 1.067 -5.004 1.00 0.00 C ATOM 307 O TRP A 21 -1.326 2.173 -4.592 1.00 0.00 O ATOM 308 CB TRP A 21 0.055 -0.808 -4.932 1.00 0.00 C ATOM 309 CG TRP A 21 1.106 0.228 -5.332 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.122 1.010 -6.421 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.303 0.567 -4.599 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.237 1.824 -6.443 1.00 0.00 N ATOM 313 CE2 TRP A 21 2.977 1.546 -5.300 1.00 0.00 C ATOM 314 CE3 TRP A 21 2.798 0.062 -3.384 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.185 2.104 -4.866 1.00 0.00 C ATOM 316 CZ3 TRP A 21 4.007 0.631 -2.964 1.00 0.00 C ATOM 317 CH2 TRP A 21 4.698 1.617 -3.658 1.00 0.00 C ATOM 0 H TRP A 21 -2.162 -1.958 -4.935 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.924 0.044 -3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.502 -1.511 -4.229 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.231 -1.380 -5.815 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.359 1.004 -7.185 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.474 2.504 -7.165 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.287 -0.704 -2.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.694 2.869 -5.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.432 0.279 -2.036 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.627 2.006 -3.267 1.00 0.00 H new ATOM 328 N ASP A 22 -2.459 0.870 -6.053 1.00 0.00 N ATOM 329 CA ASP A 22 -2.982 1.989 -6.818 1.00 0.00 C ATOM 330 C ASP A 22 -3.920 2.812 -5.933 1.00 0.00 C ATOM 331 O ASP A 22 -4.288 3.932 -6.284 1.00 0.00 O ATOM 332 CB ASP A 22 -3.779 1.504 -8.030 1.00 0.00 C ATOM 333 CG ASP A 22 -3.117 1.760 -9.385 1.00 0.00 C ATOM 334 OD1 ASP A 22 -1.902 1.482 -9.484 1.00 0.00 O ATOM 335 OD2 ASP A 22 -3.840 2.228 -10.291 1.00 0.00 O ATOM 0 H ASP A 22 -2.746 -0.049 -6.391 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.138 2.588 -7.159 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.955 0.433 -7.925 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.755 1.990 -8.022 1.00 0.00 H new ATOM 340 N THR A 23 -4.281 2.225 -4.801 1.00 0.00 N ATOM 341 CA THR A 23 -5.170 2.889 -3.863 1.00 0.00 C ATOM 342 C THR A 23 -4.362 3.692 -2.842 1.00 0.00 C ATOM 343 O THR A 23 -4.431 4.920 -2.818 1.00 0.00 O ATOM 344 CB THR A 23 -6.067 1.825 -3.228 1.00 0.00 C ATOM 345 OG1 THR A 23 -7.242 1.835 -4.035 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.566 2.233 -1.840 1.00 0.00 C ATOM 0 H THR A 23 -3.974 1.296 -4.512 1.00 0.00 H new ATOM 0 HA THR A 23 -5.809 3.614 -4.367 1.00 0.00 H new ATOM 0 HB THR A 23 -5.520 0.885 -3.156 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.878 1.172 -3.695 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.198 1.443 -1.434 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.714 2.392 -1.179 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.142 3.155 -1.917 1.00 0.00 H new ATOM 354 N CYS A 24 -3.616 2.966 -2.022 1.00 0.00 N ATOM 355 CA CYS A 24 -2.797 3.596 -1.001 1.00 0.00 C ATOM 356 C CYS A 24 -1.680 4.377 -1.695 1.00 0.00 C ATOM 357 O CYS A 24 -1.696 5.607 -1.713 1.00 0.00 O ATOM 358 CB CYS A 24 -2.244 2.571 -0.008 1.00 0.00 C ATOM 359 SG CYS A 24 -0.526 2.883 0.540 1.00 0.00 S ATOM 0 H CYS A 24 -3.562 1.948 -2.044 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.408 4.282 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.892 2.549 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.291 1.582 -0.464 1.00 0.00 H new ATOM 364 N SER A 25 -0.736 3.632 -2.250 1.00 0.00 N ATOM 365 CA SER A 25 0.387 4.239 -2.944 1.00 0.00 C ATOM 366 C SER A 25 -0.027 4.635 -4.363 1.00 0.00 C ATOM 367 O SER A 25 0.642 4.278 -5.331 1.00 0.00 O ATOM 368 CB SER A 25 1.587 3.291 -2.987 1.00 0.00 C ATOM 369 OG SER A 25 1.217 1.948 -2.688 1.00 0.00 O ATOM 0 H SER A 25 -0.726 2.612 -2.233 1.00 0.00 H new ATOM 0 HA SER A 25 0.684 5.133 -2.396 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.044 3.330 -3.976 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.340 3.627 -2.274 1.00 0.00 H new ATOM 0 HG SER A 25 1.921 1.339 -2.994 1.00 0.00 H new ATOM 375 N GLY A 26 -1.129 5.367 -4.441 1.00 0.00 N ATOM 376 CA GLY A 26 -1.640 5.815 -5.725 1.00 0.00 C ATOM 377 C GLY A 26 -1.714 7.343 -5.783 1.00 0.00 C ATOM 378 O GLY A 26 -2.204 7.907 -6.760 1.00 0.00 O ATOM 0 H GLY A 26 -1.682 5.661 -3.636 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.997 5.448 -6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.631 5.393 -5.894 1.00 0.00 H new ATOM 410 N ASN A 30 -6.686 6.067 0.448 1.00 0.00 N ATOM 411 CA ASN A 30 -6.377 5.827 1.847 1.00 0.00 C ATOM 412 C ASN A 30 -4.863 5.682 2.013 1.00 0.00 C ATOM 413 O ASN A 30 -4.397 4.831 2.770 1.00 0.00 O ATOM 414 CB ASN A 30 -7.033 4.537 2.343 1.00 0.00 C ATOM 415 CG ASN A 30 -6.367 3.309 1.721 1.00 0.00 C ATOM 416 OD1 ASN A 30 -5.459 3.406 0.912 1.00 0.00 O ATOM 417 ND2 ASN A 30 -6.867 2.150 2.142 1.00 0.00 N ATOM 0 HA ASN A 30 -6.756 6.670 2.425 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.961 4.483 3.429 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.094 4.545 2.094 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.490 1.272 1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.628 2.139 2.821 1.00 0.00 H new ATOM 424 N CYS A 31 -4.137 6.525 1.294 1.00 0.00 N ATOM 425 CA CYS A 31 -2.686 6.501 1.352 1.00 0.00 C ATOM 426 C CYS A 31 -2.259 6.752 2.800 1.00 0.00 C ATOM 427 O CYS A 31 -2.831 7.601 3.481 1.00 0.00 O ATOM 428 CB CYS A 31 -2.064 7.515 0.390 1.00 0.00 C ATOM 429 SG CYS A 31 -1.755 9.168 1.111 1.00 0.00 S ATOM 0 H CYS A 31 -4.527 7.229 0.668 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.323 5.525 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.120 7.113 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.721 7.627 -0.472 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.497 9.470 0.981 1.00 0.00 H new ATOM 434 N GLY A 32 -1.257 5.997 3.227 1.00 0.00 N ATOM 435 CA GLY A 32 -0.747 6.127 4.581 1.00 0.00 C ATOM 436 C GLY A 32 0.240 5.003 4.906 1.00 0.00 C ATOM 437 O GLY A 32 0.513 4.150 4.063 1.00 0.00 O ATOM 0 H GLY A 32 -0.785 5.293 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.255 7.093 4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.575 6.104 5.289 1.00 0.00 H new ATOM 441 N THR A 33 0.747 5.040 6.129 1.00 0.00 N ATOM 442 CA THR A 33 1.697 4.035 6.575 1.00 0.00 C ATOM 443 C THR A 33 0.965 2.765 7.014 1.00 0.00 C ATOM 444 O THR A 33 1.596 1.761 7.339 1.00 0.00 O ATOM 445 CB THR A 33 2.555 4.654 7.681 1.00 0.00 C ATOM 446 OG1 THR A 33 3.110 5.820 7.078 1.00 0.00 O ATOM 447 CG2 THR A 33 3.774 3.796 8.026 1.00 0.00 C ATOM 0 H THR A 33 0.518 5.750 6.825 1.00 0.00 H new ATOM 0 HA THR A 33 2.357 3.728 5.764 1.00 0.00 H new ATOM 0 HB THR A 33 1.948 4.797 8.575 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.680 6.284 7.726 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.348 4.280 8.816 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.444 2.815 8.367 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.400 3.680 7.141 1.00 0.00 H new ATOM 455 N VAL A 34 -0.357 2.852 7.008 1.00 0.00 N ATOM 456 CA VAL A 34 -1.183 1.722 7.401 1.00 0.00 C ATOM 457 C VAL A 34 -1.165 0.672 6.288 1.00 0.00 C ATOM 458 O VAL A 34 -1.069 -0.524 6.560 1.00 0.00 O ATOM 459 CB VAL A 34 -2.594 2.200 7.748 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.526 1.016 8.009 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.570 3.154 8.945 1.00 0.00 C ATOM 0 H VAL A 34 -0.877 3.687 6.737 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.784 1.252 8.300 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.983 2.748 6.890 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.522 1.384 8.253 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.579 0.391 7.118 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.142 0.428 8.842 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.585 3.479 9.171 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.152 2.641 9.811 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.956 4.022 8.706 1.00 0.00 H new ATOM 471 N CYS A 35 -1.258 1.156 5.059 1.00 0.00 N ATOM 472 CA CYS A 35 -1.254 0.274 3.904 1.00 0.00 C ATOM 473 C CYS A 35 0.093 -0.450 3.858 1.00 0.00 C ATOM 474 O CYS A 35 0.247 -1.438 3.142 1.00 0.00 O ATOM 475 CB CYS A 35 -1.536 1.037 2.608 1.00 0.00 C ATOM 476 SG CYS A 35 -0.225 0.907 1.339 1.00 0.00 S ATOM 0 H CYS A 35 -1.337 2.148 4.837 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.056 -0.458 3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.471 0.670 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.686 2.090 2.848 1.00 0.00 H new ATOM 481 N CYS A 36 1.035 0.070 4.631 1.00 0.00 N ATOM 482 CA CYS A 36 2.365 -0.514 4.687 1.00 0.00 C ATOM 483 C CYS A 36 2.225 -1.988 5.074 1.00 0.00 C ATOM 484 O CYS A 36 2.739 -2.866 4.382 1.00 0.00 O ATOM 485 CB CYS A 36 3.276 0.245 5.653 1.00 0.00 C ATOM 486 SG CYS A 36 3.316 -0.423 7.356 1.00 0.00 S ATOM 0 H CYS A 36 0.904 0.890 5.224 1.00 0.00 H new ATOM 0 HA CYS A 36 2.840 -0.439 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.290 0.241 5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.953 1.285 5.693 1.00 0.00 H new ATOM 0 HG CYS A 36 2.623 0.348 8.141 1.00 0.00 H new ATOM 491 N GLY A 37 1.527 -2.214 6.177 1.00 0.00 N ATOM 492 CA GLY A 37 1.314 -3.566 6.663 1.00 0.00 C ATOM 493 C GLY A 37 -0.166 -3.947 6.594 1.00 0.00 C ATOM 494 O GLY A 37 -0.702 -4.546 7.525 1.00 0.00 O ATOM 0 H GLY A 37 1.102 -1.483 6.748 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.901 -4.266 6.069 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.666 -3.646 7.691 1.00 0.00 H new ATOM 498 N GLN A 38 -0.786 -3.584 5.480 1.00 0.00 N ATOM 499 CA GLN A 38 -2.193 -3.880 5.276 1.00 0.00 C ATOM 500 C GLN A 38 -2.377 -4.761 4.038 1.00 0.00 C ATOM 501 O GLN A 38 -3.189 -5.685 4.044 1.00 0.00 O ATOM 502 CB GLN A 38 -3.013 -2.594 5.160 1.00 0.00 C ATOM 503 CG GLN A 38 -4.477 -2.841 5.532 1.00 0.00 C ATOM 504 CD GLN A 38 -4.655 -2.898 7.051 1.00 0.00 C ATOM 505 OE1 GLN A 38 -3.868 -2.364 7.814 1.00 0.00 O ATOM 506 NE2 GLN A 38 -5.730 -3.575 7.444 1.00 0.00 N ATOM 0 H GLN A 38 -0.339 -3.087 4.709 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.558 -4.428 6.145 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.592 -1.830 5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.953 -2.211 4.141 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.100 -2.048 5.119 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.816 -3.777 5.087 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.348 -3.998 6.751 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.937 -3.672 8.438 1.00 0.00 H new ATOM 515 N CYS A 39 -1.609 -4.443 3.007 1.00 0.00 N ATOM 516 CA CYS A 39 -1.677 -5.194 1.764 1.00 0.00 C ATOM 517 C CYS A 39 -0.282 -5.742 1.457 1.00 0.00 C ATOM 518 O CYS A 39 -0.145 -6.858 0.960 1.00 0.00 O ATOM 519 CB CYS A 39 -2.219 -4.340 0.616 1.00 0.00 C ATOM 520 SG CYS A 39 -3.969 -3.835 0.796 1.00 0.00 S ATOM 0 H CYS A 39 -0.937 -3.676 3.006 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.376 -6.023 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.604 -3.444 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.110 -4.896 -0.315 1.00 0.00 H new ATOM 525 N PHE A 40 0.719 -4.931 1.768 1.00 0.00 N ATOM 526 CA PHE A 40 2.099 -5.321 1.531 1.00 0.00 C ATOM 527 C PHE A 40 2.886 -5.375 2.842 1.00 0.00 C ATOM 528 O PHE A 40 2.325 -5.161 3.916 1.00 0.00 O ATOM 529 CB PHE A 40 2.716 -4.255 0.623 1.00 0.00 C ATOM 530 CG PHE A 40 1.721 -3.609 -0.343 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.005 -2.519 0.046 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.552 -4.124 -1.590 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.082 -1.920 -0.851 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.628 -3.524 -2.487 1.00 0.00 C ATOM 535 CZ PHE A 40 -0.087 -2.435 -2.098 1.00 0.00 C ATOM 0 H PHE A 40 0.602 -4.006 2.182 1.00 0.00 H new ATOM 0 HA PHE A 40 2.133 -6.311 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.161 -3.477 1.243 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.525 -4.706 0.048 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.139 -2.110 1.037 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.120 -4.989 -1.899 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.486 -1.055 -0.543 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.494 -3.933 -3.478 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.789 -1.979 -2.780 1.00 0.00 H new ATOM 545 N SER A 41 4.173 -5.660 2.712 1.00 0.00 N ATOM 546 CA SER A 41 5.042 -5.745 3.873 1.00 0.00 C ATOM 547 C SER A 41 6.458 -5.300 3.500 1.00 0.00 C ATOM 548 O SER A 41 6.845 -5.361 2.334 1.00 0.00 O ATOM 549 CB SER A 41 5.065 -7.165 4.442 1.00 0.00 C ATOM 550 OG SER A 41 6.392 -7.671 4.560 1.00 0.00 O ATOM 0 H SER A 41 4.635 -5.835 1.820 1.00 0.00 H new ATOM 0 HA SER A 41 4.649 -5.081 4.643 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.586 -7.171 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.482 -7.823 3.798 1.00 0.00 H new ATOM 0 HG SER A 41 6.762 -7.829 3.667 1.00 0.00 H new ATOM 556 N PHE A 42 7.192 -4.862 4.512 1.00 0.00 N ATOM 557 CA PHE A 42 8.557 -4.408 4.305 1.00 0.00 C ATOM 558 C PHE A 42 9.389 -5.476 3.594 1.00 0.00 C ATOM 559 O PHE A 42 9.084 -6.665 3.679 1.00 0.00 O ATOM 560 CB PHE A 42 9.156 -4.148 5.688 1.00 0.00 C ATOM 561 CG PHE A 42 9.749 -2.747 5.856 1.00 0.00 C ATOM 562 CD1 PHE A 42 8.927 -1.672 5.986 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.099 -2.578 5.876 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.477 -0.372 6.142 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.649 -1.278 6.032 1.00 0.00 C ATOM 566 CZ PHE A 42 10.827 -0.203 6.162 1.00 0.00 C ATOM 0 H PHE A 42 6.868 -4.812 5.478 1.00 0.00 H new ATOM 0 HA PHE A 42 8.561 -3.512 3.685 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.383 -4.297 6.441 1.00 0.00 H new ATOM 0 HB3 PHE A 42 9.934 -4.886 5.880 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.856 -1.807 5.971 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.752 -3.432 5.773 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.824 0.482 6.245 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.720 -1.143 6.047 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.246 0.785 6.281 1.00 0.00 H new ATOM 576 N PRO A 43 10.452 -5.003 2.890 1.00 0.00 N ATOM 577 CA PRO A 43 10.744 -3.580 2.841 1.00 0.00 C ATOM 578 C PRO A 43 9.765 -2.852 1.919 1.00 0.00 C ATOM 579 O PRO A 43 9.946 -1.672 1.623 1.00 0.00 O ATOM 580 CB PRO A 43 12.185 -3.490 2.368 1.00 0.00 C ATOM 581 CG PRO A 43 12.498 -4.832 1.726 1.00 0.00 C ATOM 582 CD PRO A 43 11.402 -5.807 2.126 1.00 0.00 C ATOM 0 HA PRO A 43 10.626 -3.092 3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.311 -2.676 1.654 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.858 -3.290 3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.545 -4.735 0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.471 -5.195 2.056 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.930 -6.253 1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.800 -6.626 2.725 1.00 0.00 H new ATOM 590 N VAL A 44 8.748 -3.585 1.490 1.00 0.00 N ATOM 591 CA VAL A 44 7.740 -3.023 0.607 1.00 0.00 C ATOM 592 C VAL A 44 6.894 -2.012 1.384 1.00 0.00 C ATOM 593 O VAL A 44 6.540 -0.959 0.856 1.00 0.00 O ATOM 594 CB VAL A 44 6.907 -4.145 -0.017 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.227 -3.672 -1.304 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.764 -5.386 -0.275 1.00 0.00 C ATOM 0 H VAL A 44 8.600 -4.563 1.738 1.00 0.00 H new ATOM 0 HA VAL A 44 8.210 -2.488 -0.218 1.00 0.00 H new ATOM 0 HB VAL A 44 6.127 -4.418 0.694 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.641 -4.488 -1.727 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.570 -2.832 -1.081 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.985 -3.359 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.148 -6.168 -0.719 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.575 -5.132 -0.957 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.180 -5.743 0.667 1.00 0.00 H new ATOM 606 N SER A 45 6.595 -2.368 2.624 1.00 0.00 N ATOM 607 CA SER A 45 5.797 -1.505 3.479 1.00 0.00 C ATOM 608 C SER A 45 6.391 -0.096 3.499 1.00 0.00 C ATOM 609 O SER A 45 5.703 0.867 3.834 1.00 0.00 O ATOM 610 CB SER A 45 5.710 -2.065 4.900 1.00 0.00 C ATOM 611 OG SER A 45 5.870 -1.048 5.885 1.00 0.00 O ATOM 0 H SER A 45 6.891 -3.242 3.058 1.00 0.00 H new ATOM 0 HA SER A 45 4.786 -1.461 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.746 -2.555 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.478 -2.827 5.037 1.00 0.00 H new ATOM 0 HG SER A 45 5.182 -1.150 6.575 1.00 0.00 H new ATOM 617 N GLN A 46 7.663 -0.019 3.136 1.00 0.00 N ATOM 618 CA GLN A 46 8.358 1.257 3.109 1.00 0.00 C ATOM 619 C GLN A 46 8.028 2.013 1.820 1.00 0.00 C ATOM 620 O GLN A 46 7.982 3.243 1.812 1.00 0.00 O ATOM 621 CB GLN A 46 9.868 1.063 3.259 1.00 0.00 C ATOM 622 CG GLN A 46 10.548 2.365 3.689 1.00 0.00 C ATOM 623 CD GLN A 46 12.071 2.241 3.606 1.00 0.00 C ATOM 624 OE1 GLN A 46 12.750 1.961 4.579 1.00 0.00 O ATOM 625 NE2 GLN A 46 12.566 2.465 2.392 1.00 0.00 N ATOM 0 H GLN A 46 8.231 -0.820 2.858 1.00 0.00 H new ATOM 0 HA GLN A 46 8.016 1.853 3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.067 0.284 3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.290 0.723 2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.211 3.183 3.052 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.255 2.613 4.709 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.940 2.695 1.620 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.572 2.407 2.233 1.00 0.00 H new ATOM 634 N SER A 47 7.807 1.247 0.762 1.00 0.00 N ATOM 635 CA SER A 47 7.483 1.829 -0.529 1.00 0.00 C ATOM 636 C SER A 47 6.030 2.308 -0.538 1.00 0.00 C ATOM 637 O SER A 47 5.719 3.348 -1.117 1.00 0.00 O ATOM 638 CB SER A 47 7.717 0.826 -1.660 1.00 0.00 C ATOM 639 OG SER A 47 7.105 -0.433 -1.392 1.00 0.00 O ATOM 0 H SER A 47 7.846 0.228 0.773 1.00 0.00 H new ATOM 0 HA SER A 47 8.141 2.682 -0.694 1.00 0.00 H new ATOM 0 HB2 SER A 47 7.321 1.231 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 47 8.788 0.685 -1.804 1.00 0.00 H new ATOM 0 HG SER A 47 6.634 -0.392 -0.534 1.00 0.00 H new ATOM 645 N CYS A 48 5.179 1.527 0.112 1.00 0.00 N ATOM 646 CA CYS A 48 3.767 1.859 0.187 1.00 0.00 C ATOM 647 C CYS A 48 3.635 3.279 0.741 1.00 0.00 C ATOM 648 O CYS A 48 3.018 4.139 0.115 1.00 0.00 O ATOM 649 CB CYS A 48 2.991 0.843 1.028 1.00 0.00 C ATOM 650 SG CYS A 48 1.529 1.522 1.895 1.00 0.00 S ATOM 0 H CYS A 48 5.441 0.665 0.591 1.00 0.00 H new ATOM 0 HA CYS A 48 3.328 1.818 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.666 0.029 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.667 0.412 1.767 1.00 0.00 H new ATOM 655 N ALA A 49 4.226 3.480 1.910 1.00 0.00 N ATOM 656 CA ALA A 49 4.182 4.781 2.556 1.00 0.00 C ATOM 657 C ALA A 49 5.019 5.775 1.748 1.00 0.00 C ATOM 658 O ALA A 49 4.873 6.986 1.904 1.00 0.00 O ATOM 659 CB ALA A 49 4.667 4.650 4.001 1.00 0.00 C ATOM 0 H ALA A 49 4.738 2.764 2.426 1.00 0.00 H new ATOM 0 HA ALA A 49 3.160 5.159 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.634 5.626 4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.022 3.955 4.540 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.691 4.275 4.009 1.00 0.00 H new ATOM 665 N GLY A 50 5.879 5.226 0.902 1.00 0.00 N ATOM 666 CA GLY A 50 6.739 6.049 0.070 1.00 0.00 C ATOM 667 C GLY A 50 5.965 6.623 -1.119 1.00 0.00 C ATOM 668 O GLY A 50 5.983 7.831 -1.351 1.00 0.00 O ATOM 0 H GLY A 50 5.998 4.221 0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.156 6.862 0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.579 5.455 -0.291 1.00 0.00 H new ATOM 672 N MET A 51 5.304 5.730 -1.841 1.00 0.00 N ATOM 673 CA MET A 51 4.526 6.133 -3.000 1.00 0.00 C ATOM 674 C MET A 51 3.122 6.580 -2.589 1.00 0.00 C ATOM 675 O MET A 51 2.237 6.714 -3.433 1.00 0.00 O ATOM 676 CB MET A 51 4.423 4.961 -3.978 1.00 0.00 C ATOM 677 CG MET A 51 3.836 5.414 -5.316 1.00 0.00 C ATOM 678 SD MET A 51 5.087 5.342 -6.587 1.00 0.00 S ATOM 679 CE MET A 51 4.125 5.858 -7.999 1.00 0.00 C ATOM 0 H MET A 51 5.291 4.729 -1.646 1.00 0.00 H new ATOM 0 HA MET A 51 5.029 6.974 -3.478 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.411 4.528 -4.138 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.798 4.178 -3.549 1.00 0.00 H new ATOM 0 HG2 MET A 51 2.994 4.778 -5.587 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.453 6.431 -5.229 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.758 5.869 -8.886 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.299 5.163 -8.151 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.729 6.858 -7.824 1.00 0.00 H new ATOM 689 N ALA A 52 2.961 6.798 -1.292 1.00 0.00 N ATOM 690 CA ALA A 52 1.679 7.228 -0.758 1.00 0.00 C ATOM 691 C ALA A 52 1.630 8.757 -0.730 1.00 0.00 C ATOM 692 O ALA A 52 0.984 9.345 0.136 1.00 0.00 O ATOM 693 CB ALA A 52 1.470 6.612 0.627 1.00 0.00 C ATOM 0 H ALA A 52 3.697 6.685 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 52 0.863 6.884 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.509 6.934 1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.484 5.525 0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.268 6.937 1.294 1.00 0.00 H new