USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 448 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 42 GLN :FLIP amide:sc= -0.171 F(o=-0.88,f=-0.17) USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 31 ASN : amide:sc= -0.703 X(o=-0.7,f=-1) USER MOD Set 3.1: A 29 CYS SG : rot -167:sc= -57! USER MOD Set 3.2: A 33 TYR OH : rot 131:sc= -6.5! USER MOD Set 3.3: A 53 CYS SG : rot -14:sc= -50! USER MOD Set 3.4: A 56 CYS SG : rot 166:sc= -47.6! USER MOD Set 4.1: A 11 CYS SG : rot -169:sc= -42.3! USER MOD Set 4.2: A 13 CYS SG : rot 133:sc= -40.2! USER MOD Set 4.3: A 23 TYR OH : rot -42:sc= -1.23 USER MOD Set 4.4: A 34 HIS :FLIP no HE2:sc= -5.04! C(o=-1.4e+02!,f=-1.3e+02!) USER MOD Set 4.5: A 37 CYS SG : rot -136:sc= -36.4! USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0947 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.286 (180deg=-0.909) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot -26:sc= -2.95! USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -27:sc= -4.59! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.865 7.851 7.522 1.00 0.00 N ATOM 2 CA GLY A 1 -17.990 7.965 9.003 1.00 0.00 C ATOM 3 C GLY A 1 -16.917 8.910 9.534 1.00 0.00 C ATOM 4 O GLY A 1 -16.270 9.625 8.769 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.774 8.091 7.077 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.131 8.506 7.184 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.602 6.877 7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.980 8.337 9.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.885 6.983 9.464 1.00 0.00 H new ATOM 10 N PRO A 2 -16.724 8.923 10.826 1.00 0.00 N ATOM 11 CA PRO A 2 -15.707 9.799 11.482 1.00 0.00 C ATOM 12 C PRO A 2 -14.317 9.621 10.873 1.00 0.00 C ATOM 13 O PRO A 2 -13.921 8.510 10.521 1.00 0.00 O ATOM 14 CB PRO A 2 -15.727 9.350 12.949 1.00 0.00 C ATOM 15 CG PRO A 2 -17.060 8.704 13.150 1.00 0.00 C ATOM 16 CD PRO A 2 -17.455 8.103 11.803 1.00 0.00 C ATOM 0 HA PRO A 2 -15.937 10.857 11.356 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.917 8.651 13.157 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.596 10.198 13.621 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.006 7.933 13.919 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.799 9.433 13.482 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.172 7.053 11.735 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -18.532 8.154 11.642 1.00 0.00 H new ATOM 24 N LEU A 3 -13.582 10.724 10.755 1.00 0.00 N ATOM 25 CA LEU A 3 -12.236 10.680 10.190 1.00 0.00 C ATOM 26 C LEU A 3 -11.191 10.606 11.299 1.00 0.00 C ATOM 27 O LEU A 3 -11.344 11.226 12.351 1.00 0.00 O ATOM 28 CB LEU A 3 -11.981 11.923 9.332 1.00 0.00 C ATOM 29 CG LEU A 3 -12.937 11.937 8.129 1.00 0.00 C ATOM 30 CD1 LEU A 3 -14.299 12.510 8.543 1.00 0.00 C ATOM 31 CD2 LEU A 3 -12.340 12.805 7.017 1.00 0.00 C ATOM 0 H LEU A 3 -13.893 11.653 11.041 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.157 9.789 9.568 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.123 12.823 9.930 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.948 11.930 8.986 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.073 10.917 7.771 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.968 12.515 7.683 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.728 11.894 9.333 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.169 13.529 8.908 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.016 12.817 6.162 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.201 13.822 7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.377 12.395 6.712 1.00 0.00 H new ATOM 43 N GLY A 4 -10.130 9.845 11.053 1.00 50.00 N ATOM 44 CA GLY A 4 -9.062 9.695 12.035 1.00 50.00 C ATOM 45 C GLY A 4 -8.121 10.895 12.002 1.00 50.00 C ATOM 46 O GLY A 4 -6.913 10.743 11.815 1.00 50.00 O ATOM 0 H GLY A 4 -9.987 9.325 10.187 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -9.491 9.591 13.032 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -8.502 8.782 11.832 1.00 50.00 H new ATOM 50 N SER A 5 -8.681 12.086 12.184 1.00 50.00 N ATOM 51 CA SER A 5 -7.879 13.306 12.171 1.00 50.00 C ATOM 52 C SER A 5 -6.741 13.209 13.182 1.00 50.00 C ATOM 53 O SER A 5 -5.654 13.741 12.958 1.00 50.00 O ATOM 54 CB SER A 5 -8.759 14.511 12.504 1.00 50.00 C ATOM 55 OG SER A 5 -9.863 14.546 11.609 1.00 50.00 O ATOM 0 H SER A 5 -9.678 12.233 12.341 1.00 50.00 H new ATOM 0 HA SER A 5 -7.455 13.430 11.175 1.00 50.00 H new ATOM 0 HB2 SER A 5 -9.112 14.445 13.533 1.00 50.00 H new ATOM 0 HB3 SER A 5 -8.181 15.432 12.424 1.00 50.00 H new ATOM 0 HG SER A 5 -10.431 15.316 11.820 1.00 50.00 H new ATOM 61 N ASP A 6 -6.998 12.526 14.292 1.00 50.00 N ATOM 62 CA ASP A 6 -5.987 12.364 15.331 1.00 50.00 C ATOM 63 C ASP A 6 -4.711 11.761 14.750 1.00 50.00 C ATOM 64 O ASP A 6 -3.606 12.103 15.171 1.00 50.00 O ATOM 65 CB ASP A 6 -6.519 11.458 16.442 1.00 50.00 C ATOM 66 CG ASP A 6 -5.556 11.461 17.624 1.00 50.00 C ATOM 67 OD1 ASP A 6 -4.604 12.222 17.585 1.00 50.00 O ATOM 68 OD2 ASP A 6 -5.785 10.701 18.551 1.00 50.00 O ATOM 0 H ASP A 6 -7.892 12.078 14.495 1.00 50.00 H new ATOM 0 HA ASP A 6 -5.757 13.347 15.742 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -7.502 11.801 16.763 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -6.643 10.442 16.066 1.00 50.00 H new ATOM 73 N THR A 7 -4.873 10.860 13.784 1.00 50.00 N ATOM 74 CA THR A 7 -3.727 10.209 13.150 1.00 50.00 C ATOM 75 C THR A 7 -3.692 10.512 11.656 1.00 50.00 C ATOM 76 O THR A 7 -4.680 10.967 11.079 1.00 50.00 O ATOM 77 CB THR A 7 -3.803 8.695 13.357 1.00 50.00 C ATOM 78 OG1 THR A 7 -4.877 8.169 12.591 1.00 50.00 O ATOM 79 CG2 THR A 7 -4.028 8.389 14.838 1.00 50.00 C ATOM 0 H THR A 7 -5.781 10.565 13.424 1.00 50.00 H new ATOM 0 HA THR A 7 -2.818 10.597 13.611 1.00 50.00 H new ATOM 0 HB THR A 7 -2.868 8.236 13.035 1.00 50.00 H new ATOM 0 HG1 THR A 7 -4.927 7.199 12.721 1.00 50.00 H new ATOM 0 HG21 THR A 7 -4.082 7.310 14.983 1.00 50.00 H new ATOM 0 HG22 THR A 7 -3.201 8.793 15.423 1.00 50.00 H new ATOM 0 HG23 THR A 7 -4.962 8.846 15.166 1.00 50.00 H new ATOM 87 N LYS A 8 -2.545 10.254 11.038 1.00 25.00 N ATOM 88 CA LYS A 8 -2.383 10.497 9.611 1.00 25.00 C ATOM 89 C LYS A 8 -3.008 9.374 8.795 1.00 25.00 C ATOM 90 O LYS A 8 -3.138 8.245 9.266 1.00 25.00 O ATOM 91 CB LYS A 8 -0.898 10.603 9.268 1.00 50.00 C ATOM 92 CG LYS A 8 -0.129 9.512 10.014 1.00 50.00 C ATOM 93 CD LYS A 8 1.277 9.375 9.421 1.00 50.00 C ATOM 94 CE LYS A 8 1.197 8.757 8.019 1.00 50.00 C ATOM 95 NZ LYS A 8 2.469 8.039 7.725 1.00 50.00 N ATOM 0 H LYS A 8 -1.717 9.878 11.501 1.00 25.00 H new ATOM 0 HA LYS A 8 -2.887 11.432 9.366 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -0.753 10.496 8.193 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -0.518 11.586 9.545 1.00 50.00 H new ATOM 0 HG2 LYS A 8 -0.065 9.759 11.074 1.00 50.00 H new ATOM 0 HG3 LYS A 8 -0.660 8.563 9.939 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.756 10.353 9.370 1.00 50.00 H new ATOM 0 HD3 LYS A 8 1.894 8.751 10.068 1.00 50.00 H new ATOM 0 HE2 LYS A 8 0.355 8.068 7.960 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.025 9.535 7.275 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 2.419 7.619 6.775 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 3.263 8.709 7.765 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.614 7.287 8.429 1.00 50.00 H new ATOM 109 N LEU A 9 -3.389 9.698 7.567 1.00 16.66 N ATOM 110 CA LEU A 9 -3.999 8.721 6.677 1.00 16.66 C ATOM 111 C LEU A 9 -2.917 7.847 6.031 1.00 16.66 C ATOM 112 O LEU A 9 -1.730 8.146 6.164 1.00 16.66 O ATOM 113 CB LEU A 9 -4.852 9.455 5.632 1.00 25.00 C ATOM 114 CG LEU A 9 -3.992 10.112 4.545 1.00 25.00 C ATOM 115 CD1 LEU A 9 -2.850 10.918 5.175 1.00 50.00 C ATOM 116 CD2 LEU A 9 -3.431 9.037 3.607 1.00 50.00 C ATOM 0 H LEU A 9 -3.286 10.630 7.165 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.653 8.055 7.240 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -5.544 8.751 5.170 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.455 10.217 6.127 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.615 10.796 3.970 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -2.251 11.376 4.388 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.264 11.696 5.816 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -2.222 10.255 5.770 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.821 9.509 2.837 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.819 8.339 4.178 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -4.254 8.498 3.138 1.00 50.00 H new ATOM 128 N TYR A 10 -3.301 6.743 5.370 1.00 25.00 N ATOM 129 CA TYR A 10 -2.300 5.857 4.777 1.00 25.00 C ATOM 130 C TYR A 10 -2.213 5.980 3.250 1.00 25.00 C ATOM 131 O TYR A 10 -1.236 6.518 2.728 1.00 25.00 O ATOM 132 CB TYR A 10 -2.625 4.428 5.190 1.00 25.00 C ATOM 133 CG TYR A 10 -2.889 4.434 6.674 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.177 4.689 7.151 1.00 25.00 C ATOM 135 CD2 TYR A 10 -1.840 4.217 7.571 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.420 4.721 8.529 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.080 4.250 8.950 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.371 4.503 9.429 1.00 25.00 C ATOM 139 OH TYR A 10 -3.608 4.536 10.789 1.00 25.00 O ATOM 0 H TYR A 10 -4.270 6.452 5.237 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.319 6.152 5.149 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.496 4.061 4.647 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.796 3.762 4.951 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.986 4.862 6.456 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -0.844 4.024 7.201 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.417 4.914 8.897 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.270 4.080 9.644 1.00 25.00 H new ATOM 0 HH TYR A 10 -2.772 4.364 11.271 1.00 25.00 H new ATOM 149 N CYS A 11 -3.205 5.452 2.532 1.00 16.66 N ATOM 150 CA CYS A 11 -3.172 5.491 1.069 1.00 16.66 C ATOM 151 C CYS A 11 -2.639 6.815 0.549 1.00 16.66 C ATOM 152 O CYS A 11 -3.118 7.886 0.916 1.00 16.66 O ATOM 153 CB CYS A 11 -4.557 5.248 0.448 1.00 16.66 C ATOM 154 SG CYS A 11 -4.421 5.337 -1.387 1.00 16.66 S ATOM 0 H CYS A 11 -4.028 5.000 2.930 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.500 4.685 0.772 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.938 4.272 0.750 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.266 5.993 0.809 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.611 5.365 -1.909 1.00 16.66 H new ATOM 159 N ILE A 12 -1.661 6.717 -0.341 1.00 16.66 N ATOM 160 CA ILE A 12 -1.073 7.890 -0.959 1.00 16.66 C ATOM 161 C ILE A 12 -2.174 8.640 -1.694 1.00 16.66 C ATOM 162 O ILE A 12 -1.985 9.744 -2.203 1.00 16.66 O ATOM 163 CB ILE A 12 0.024 7.435 -1.933 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.618 6.874 -3.211 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.860 6.331 -1.270 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.467 6.318 -4.138 1.00 50.00 C ATOM 0 H ILE A 12 -1.259 5.832 -0.650 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.626 8.549 -0.215 1.00 16.66 H new ATOM 0 HB ILE A 12 0.658 8.285 -2.186 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.329 6.088 -2.956 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.178 7.658 -3.721 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.641 6.004 -1.957 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.317 6.718 -0.359 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.217 5.486 -1.023 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.005 5.922 -5.042 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.161 7.115 -4.404 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.008 5.521 -3.628 1.00 50.00 H new ATOM 178 N CYS A 13 -3.327 7.987 -1.737 1.00 16.66 N ATOM 179 CA CYS A 13 -4.512 8.509 -2.398 1.00 16.66 C ATOM 180 C CYS A 13 -5.193 9.577 -1.537 1.00 16.66 C ATOM 181 O CYS A 13 -6.237 10.111 -1.912 1.00 16.66 O ATOM 182 CB CYS A 13 -5.476 7.342 -2.663 1.00 16.66 C ATOM 183 SG CYS A 13 -4.649 5.769 -2.199 1.00 16.66 S ATOM 0 H CYS A 13 -3.466 7.071 -1.310 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.226 8.978 -3.339 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.391 7.471 -2.086 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.763 7.321 -3.714 1.00 16.66 H new ATOM 0 HG CYS A 13 -5.458 5.049 -1.480 1.00 16.66 H new ATOM 188 N LYS A 14 -4.590 9.878 -0.387 1.00 16.66 N ATOM 189 CA LYS A 14 -5.131 10.886 0.529 1.00 16.66 C ATOM 190 C LYS A 14 -6.431 10.416 1.187 1.00 16.66 C ATOM 191 O LYS A 14 -7.450 11.102 1.121 1.00 16.66 O ATOM 192 CB LYS A 14 -5.381 12.204 -0.212 1.00 25.00 C ATOM 193 CG LYS A 14 -4.071 12.704 -0.826 1.00 25.00 C ATOM 194 CD LYS A 14 -4.293 14.084 -1.449 1.00 25.00 C ATOM 195 CE LYS A 14 -3.027 14.523 -2.189 1.00 25.00 C ATOM 196 NZ LYS A 14 -1.825 14.070 -1.432 1.00 25.00 N ATOM 0 H LYS A 14 -3.727 9.439 -0.066 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.389 11.042 1.312 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.128 12.058 -0.992 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.780 12.950 0.476 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.296 12.759 -0.061 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.721 12.003 -1.584 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -5.137 14.051 -2.139 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.543 14.808 -0.674 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -3.016 14.102 -3.194 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -3.014 15.608 -2.297 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -0.987 14.585 -1.770 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.962 14.259 -0.418 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -1.687 13.050 -1.578 1.00 25.00 H new ATOM 210 N THR A 15 -6.385 9.250 1.830 1.00 25.00 N ATOM 211 CA THR A 15 -7.564 8.711 2.509 1.00 25.00 C ATOM 212 C THR A 15 -7.143 7.690 3.575 1.00 25.00 C ATOM 213 O THR A 15 -6.419 6.741 3.274 1.00 25.00 O ATOM 214 CB THR A 15 -8.511 8.052 1.499 1.00 50.00 C ATOM 215 OG1 THR A 15 -9.257 7.033 2.152 1.00 50.00 O ATOM 216 CG2 THR A 15 -7.717 7.437 0.344 1.00 50.00 C ATOM 0 H THR A 15 -5.552 8.664 1.895 1.00 25.00 H new ATOM 0 HA THR A 15 -8.088 9.534 2.994 1.00 25.00 H new ATOM 0 HB THR A 15 -9.184 8.810 1.099 1.00 50.00 H new ATOM 0 HG1 THR A 15 -9.865 6.610 1.510 1.00 50.00 H new ATOM 0 HG21 THR A 15 -8.404 6.973 -0.364 1.00 50.00 H new ATOM 0 HG22 THR A 15 -7.147 8.217 -0.161 1.00 50.00 H new ATOM 0 HG23 THR A 15 -7.034 6.682 0.733 1.00 50.00 H new ATOM 224 N PRO A 16 -7.561 7.872 4.812 1.00 50.00 N ATOM 225 CA PRO A 16 -7.194 6.948 5.935 1.00 50.00 C ATOM 226 C PRO A 16 -7.566 5.493 5.674 1.00 50.00 C ATOM 227 O PRO A 16 -8.149 5.160 4.642 1.00 50.00 O ATOM 228 CB PRO A 16 -7.942 7.499 7.150 1.00 50.00 C ATOM 229 CG PRO A 16 -8.330 8.899 6.802 1.00 50.00 C ATOM 230 CD PRO A 16 -8.423 8.972 5.279 1.00 50.00 C ATOM 0 HA PRO A 16 -6.113 6.924 6.074 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -8.822 6.895 7.372 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -7.310 7.480 8.038 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -9.284 9.160 7.259 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.592 9.608 7.178 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.450 8.846 4.936 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.077 9.936 4.904 1.00 50.00 H new ATOM 238 N TYR A 17 -7.191 4.626 6.616 1.00 25.00 N ATOM 239 CA TYR A 17 -7.455 3.202 6.475 1.00 25.00 C ATOM 240 C TYR A 17 -8.934 2.928 6.315 1.00 25.00 C ATOM 241 O TYR A 17 -9.784 3.566 6.938 1.00 25.00 O ATOM 242 CB TYR A 17 -6.936 2.400 7.685 1.00 25.00 C ATOM 243 CG TYR A 17 -6.600 0.982 7.251 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.604 0.134 6.753 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.273 0.530 7.297 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.281 -1.154 6.306 1.00 25.00 C ATOM 247 CE2 TYR A 17 -4.957 -0.765 6.858 1.00 50.00 C ATOM 248 CZ TYR A 17 -5.960 -1.602 6.360 1.00 50.00 C ATOM 249 OH TYR A 17 -5.645 -2.871 5.919 1.00 50.00 O ATOM 0 H TYR A 17 -6.708 4.886 7.476 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.924 2.882 5.579 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -6.052 2.883 8.102 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.690 2.381 8.472 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.628 0.476 6.715 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.494 1.179 7.670 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.055 -1.801 5.919 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -3.937 -1.116 6.905 1.00 50.00 H new ATOM 0 HH TYR A 17 -4.683 -3.025 6.024 1.00 50.00 H new ATOM 259 N ASP A 18 -9.213 1.937 5.493 1.00 25.00 N ATOM 260 CA ASP A 18 -10.570 1.499 5.242 1.00 25.00 C ATOM 261 C ASP A 18 -10.605 -0.026 5.263 1.00 25.00 C ATOM 262 O ASP A 18 -10.255 -0.675 4.281 1.00 25.00 O ATOM 263 CB ASP A 18 -11.036 2.021 3.887 1.00 50.00 C ATOM 264 CG ASP A 18 -11.332 3.514 3.974 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.310 4.039 5.075 1.00 50.00 O ATOM 266 OD2 ASP A 18 -11.576 4.111 2.939 1.00 50.00 O ATOM 0 H ASP A 18 -8.504 1.412 4.980 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.237 1.888 6.011 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.269 1.838 3.135 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.929 1.483 3.569 1.00 50.00 H new ATOM 271 N GLU A 19 -11.003 -0.592 6.398 1.00 25.00 N ATOM 272 CA GLU A 19 -11.051 -2.043 6.536 1.00 25.00 C ATOM 273 C GLU A 19 -11.813 -2.650 5.370 1.00 25.00 C ATOM 274 O GLU A 19 -11.730 -3.849 5.108 1.00 25.00 O ATOM 275 CB GLU A 19 -11.717 -2.431 7.855 1.00 50.00 C ATOM 276 CG GLU A 19 -10.949 -1.803 9.020 1.00 50.00 C ATOM 277 CD GLU A 19 -11.529 -2.283 10.347 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.546 -2.957 10.316 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.947 -1.974 11.372 1.00 50.00 O ATOM 0 H GLU A 19 -11.294 -0.074 7.227 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.031 -2.428 6.534 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.753 -2.093 7.864 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.735 -3.516 7.960 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.894 -2.070 8.957 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.007 -0.716 8.960 1.00 50.00 H new ATOM 286 N SER A 20 -12.527 -1.795 4.654 1.00 50.00 N ATOM 287 CA SER A 20 -13.279 -2.230 3.483 1.00 50.00 C ATOM 288 C SER A 20 -12.312 -2.328 2.322 1.00 50.00 C ATOM 289 O SER A 20 -12.463 -3.142 1.412 1.00 50.00 O ATOM 290 CB SER A 20 -14.389 -1.229 3.158 1.00 50.00 C ATOM 291 OG SER A 20 -15.209 -1.048 4.304 1.00 50.00 O ATOM 0 H SER A 20 -12.603 -0.799 4.861 1.00 50.00 H new ATOM 0 HA SER A 20 -13.746 -3.196 3.675 1.00 50.00 H new ATOM 0 HB2 SER A 20 -13.957 -0.276 2.852 1.00 50.00 H new ATOM 0 HB3 SER A 20 -14.987 -1.591 2.322 1.00 50.00 H new ATOM 0 HG SER A 20 -15.920 -0.406 4.099 1.00 50.00 H new ATOM 297 N LYS A 21 -11.297 -1.484 2.405 1.00 16.66 N ATOM 298 CA LYS A 21 -10.240 -1.423 1.424 1.00 16.66 C ATOM 299 C LYS A 21 -9.051 -2.181 1.982 1.00 16.66 C ATOM 300 O LYS A 21 -8.656 -1.979 3.130 1.00 16.66 O ATOM 301 CB LYS A 21 -9.902 0.041 1.186 1.00 16.66 C ATOM 302 CG LYS A 21 -9.472 0.243 -0.259 1.00 16.66 C ATOM 303 CD LYS A 21 -10.706 0.296 -1.171 1.00 25.00 C ATOM 304 CE LYS A 21 -10.266 0.536 -2.617 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.468 0.648 -3.490 1.00 50.00 N ATOM 0 H LYS A 21 -11.188 -0.816 3.168 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.532 -1.871 0.474 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.768 0.664 1.408 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.104 0.353 1.859 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -8.901 1.167 -0.352 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -8.815 -0.570 -0.569 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.263 -0.638 -1.100 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.376 1.092 -0.847 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -9.671 1.447 -2.681 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -9.632 -0.283 -2.956 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.169 0.811 -4.473 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -12.019 -0.233 -3.437 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.056 1.444 -3.170 1.00 50.00 H new ATOM 319 N PHE A 22 -8.509 -3.078 1.183 1.00 16.66 N ATOM 320 CA PHE A 22 -7.392 -3.892 1.625 1.00 16.66 C ATOM 321 C PHE A 22 -6.084 -3.313 1.162 1.00 16.66 C ATOM 322 O PHE A 22 -5.992 -2.774 0.056 1.00 16.66 O ATOM 323 CB PHE A 22 -7.533 -5.269 1.066 1.00 16.66 C ATOM 324 CG PHE A 22 -7.317 -5.150 -0.403 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.383 -4.816 -1.231 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.033 -5.294 -0.922 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.168 -4.622 -2.590 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.811 -5.115 -2.283 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.882 -4.771 -3.125 1.00 16.66 C ATOM 0 H PHE A 22 -8.821 -3.262 0.229 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.398 -3.918 2.715 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.804 -5.946 1.512 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.521 -5.677 1.282 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.375 -4.708 -0.819 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.211 -5.544 -0.268 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.993 -4.356 -3.234 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.819 -5.240 -2.691 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.714 -4.622 -4.181 1.00 16.66 H new ATOM 339 N TYR A 23 -5.078 -3.403 2.019 1.00 16.66 N ATOM 340 CA TYR A 23 -3.786 -2.841 1.690 1.00 16.66 C ATOM 341 C TYR A 23 -2.660 -3.817 1.659 1.00 16.66 C ATOM 342 O TYR A 23 -2.740 -4.985 2.041 1.00 16.66 O ATOM 343 CB TYR A 23 -3.422 -1.740 2.677 1.00 16.66 C ATOM 344 CG TYR A 23 -4.592 -0.812 2.777 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.420 -0.612 1.675 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.871 -0.184 3.970 1.00 50.00 C ATOM 347 CE1 TYR A 23 -6.520 0.217 1.768 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.967 0.657 4.070 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.800 0.864 2.972 1.00 50.00 C ATOM 350 OH TYR A 23 -7.893 1.701 3.079 1.00 50.00 O ATOM 0 H TYR A 23 -5.133 -3.853 2.933 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.907 -2.461 0.676 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.186 -2.164 3.653 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.535 -1.203 2.340 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.200 -1.109 0.742 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -4.235 -0.347 4.828 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.162 0.364 0.912 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -6.177 1.155 5.005 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.965 2.251 2.271 1.00 50.00 H new ATOM 360 N ILE A 24 -1.594 -3.218 1.227 1.00 16.66 N ATOM 361 CA ILE A 24 -0.291 -3.827 1.113 1.00 16.66 C ATOM 362 C ILE A 24 0.635 -2.883 1.837 1.00 16.66 C ATOM 363 O ILE A 24 0.631 -1.682 1.563 1.00 16.66 O ATOM 364 CB ILE A 24 0.141 -3.987 -0.351 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.038 -2.662 -1.128 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.648 -5.115 -1.027 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.413 -2.035 -0.879 1.00 16.66 C ATOM 0 H ILE A 24 -1.602 -2.243 0.928 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.283 -4.833 1.533 1.00 16.66 H new ATOM 0 HB ILE A 24 1.199 -4.249 -0.363 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.741 -1.959 -0.831 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.089 -2.847 -2.195 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.327 -5.213 -2.064 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.466 -6.052 -0.501 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.713 -4.883 -0.997 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.497 -1.106 -1.443 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.192 -2.727 -1.200 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.530 -1.825 0.184 1.00 16.66 H new ATOM 379 N GLY A 25 1.348 -3.376 2.821 1.00 16.66 N ATOM 380 CA GLY A 25 2.164 -2.491 3.621 1.00 16.66 C ATOM 381 C GLY A 25 3.583 -2.266 3.116 1.00 16.66 C ATOM 382 O GLY A 25 4.368 -3.199 2.944 1.00 16.66 O ATOM 0 H GLY A 25 1.382 -4.361 3.084 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.664 -1.525 3.686 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.217 -2.891 4.633 1.00 16.66 H new ATOM 386 N CYS A 26 3.902 -0.983 2.966 1.00 16.66 N ATOM 387 CA CYS A 26 5.223 -0.534 2.578 1.00 16.66 C ATOM 388 C CYS A 26 6.234 -1.286 3.446 1.00 16.66 C ATOM 389 O CYS A 26 6.178 -1.203 4.674 1.00 16.66 O ATOM 390 CB CYS A 26 5.281 0.980 2.877 1.00 16.66 C ATOM 391 SG CYS A 26 6.227 1.932 1.612 1.00 16.66 S ATOM 0 H CYS A 26 3.238 -0.223 3.114 1.00 16.66 H new ATOM 0 HA CYS A 26 5.442 -0.717 1.526 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.266 1.372 2.934 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.737 1.134 3.855 1.00 16.66 H new ATOM 396 N ASP A 27 7.140 -2.027 2.825 1.00 16.66 N ATOM 397 CA ASP A 27 8.121 -2.785 3.588 1.00 16.66 C ATOM 398 C ASP A 27 9.070 -1.829 4.264 1.00 16.66 C ATOM 399 O ASP A 27 9.597 -2.099 5.344 1.00 16.66 O ATOM 400 CB ASP A 27 8.899 -3.730 2.670 1.00 25.00 C ATOM 401 CG ASP A 27 9.810 -4.630 3.499 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.323 -5.629 4.003 1.00 25.00 O ATOM 403 OD2 ASP A 27 10.981 -4.307 3.618 1.00 25.00 O ATOM 0 H ASP A 27 7.217 -2.119 1.812 1.00 16.66 H new ATOM 0 HA ASP A 27 7.605 -3.383 4.339 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.206 -4.337 2.088 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.492 -3.154 1.960 1.00 25.00 H new ATOM 408 N ARG A 28 9.288 -0.711 3.600 1.00 16.66 N ATOM 409 CA ARG A 28 10.181 0.309 4.097 1.00 16.66 C ATOM 410 C ARG A 28 9.433 1.591 4.459 1.00 16.66 C ATOM 411 O ARG A 28 9.916 2.371 5.281 1.00 16.66 O ATOM 412 CB ARG A 28 11.230 0.604 3.021 1.00 16.66 C ATOM 413 CG ARG A 28 11.879 1.957 3.291 1.00 16.66 C ATOM 414 CD ARG A 28 12.825 2.316 2.150 1.00 50.00 C ATOM 415 NE ARG A 28 13.596 3.507 2.489 1.00 50.00 N ATOM 416 CZ ARG A 28 13.008 4.694 2.612 1.00 50.00 C ATOM 417 NH1 ARG A 28 11.726 4.814 2.405 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.717 5.742 2.931 1.00 50.00 N ATOM 0 H ARG A 28 8.852 -0.488 2.705 1.00 16.66 H new ATOM 0 HA ARG A 28 10.656 -0.057 5.007 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.988 -0.179 3.015 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.764 0.604 2.036 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.112 2.724 3.394 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.427 1.926 4.233 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.499 1.483 1.951 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.255 2.491 1.237 1.00 50.00 H new ATOM 0 HE ARG A 28 14.603 3.428 2.634 1.00 50.00 H new ATOM 0 HH11 ARG A 28 11.172 3.997 2.148 1.00 50.00 H new ATOM 0 HH12 ARG A 28 11.277 5.725 2.500 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.721 5.651 3.086 1.00 50.00 H new ATOM 0 HH22 ARG A 28 13.267 6.653 3.026 1.00 50.00 H new ATOM 432 N CYS A 29 8.285 1.845 3.826 1.00 16.66 N ATOM 433 CA CYS A 29 7.567 3.075 4.101 1.00 16.66 C ATOM 434 C CYS A 29 6.476 2.895 5.155 1.00 16.66 C ATOM 435 O CYS A 29 5.645 3.779 5.354 1.00 16.66 O ATOM 436 CB CYS A 29 6.980 3.628 2.807 1.00 16.66 C ATOM 437 SG CYS A 29 6.731 2.285 1.529 1.00 16.66 S ATOM 0 H CYS A 29 7.849 1.230 3.139 1.00 16.66 H new ATOM 0 HA CYS A 29 8.281 3.788 4.513 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.026 4.111 3.018 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.643 4.394 2.405 1.00 16.66 H new ATOM 0 HG CYS A 29 6.497 2.826 0.370 1.00 16.66 H new ATOM 442 N GLN A 30 6.507 1.759 5.840 1.00 16.66 N ATOM 443 CA GLN A 30 5.543 1.467 6.901 1.00 16.66 C ATOM 444 C GLN A 30 4.183 2.135 6.669 1.00 16.66 C ATOM 445 O GLN A 30 3.624 2.744 7.582 1.00 16.66 O ATOM 446 CB GLN A 30 6.126 1.922 8.243 1.00 16.66 C ATOM 447 CG GLN A 30 6.230 3.452 8.302 1.00 16.66 C ATOM 448 CD GLN A 30 7.209 3.868 9.392 1.00 16.66 C ATOM 449 OE1 GLN A 30 6.937 3.689 10.579 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.343 4.419 9.054 1.00 16.66 N ATOM 0 H GLN A 30 7.191 1.020 5.681 1.00 16.66 H new ATOM 0 HA GLN A 30 5.367 0.391 6.902 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.497 1.564 9.058 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.112 1.480 8.384 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.561 3.839 7.338 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.249 3.884 8.499 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.565 4.566 8.069 1.00 16.66 H new ATOM 0 HE22 GLN A 30 9.007 4.703 9.774 1.00 16.66 H new ATOM 459 N ASN A 31 3.642 2.014 5.458 1.00 16.66 N ATOM 460 CA ASN A 31 2.342 2.612 5.148 1.00 16.66 C ATOM 461 C ASN A 31 1.433 1.593 4.460 1.00 16.66 C ATOM 462 O ASN A 31 1.904 0.559 3.996 1.00 16.66 O ATOM 463 CB ASN A 31 2.545 3.829 4.252 1.00 16.66 C ATOM 464 CG ASN A 31 1.640 4.974 4.697 1.00 16.66 C ATOM 465 OD1 ASN A 31 0.944 5.573 3.877 1.00 50.00 O ATOM 466 ND2 ASN A 31 1.612 5.314 5.957 1.00 50.00 N ATOM 0 H ASN A 31 4.077 1.514 4.683 1.00 16.66 H new ATOM 0 HA ASN A 31 1.863 2.923 6.076 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.587 4.146 4.289 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.328 3.567 3.217 1.00 16.66 H new ATOM 0 HD21 ASN A 31 1.012 6.079 6.266 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.190 4.815 6.633 1.00 50.00 H new ATOM 473 N TRP A 32 0.126 1.878 4.411 1.00 16.66 N ATOM 474 CA TRP A 32 -0.827 0.946 3.793 1.00 16.66 C ATOM 475 C TRP A 32 -1.808 1.667 2.865 1.00 16.66 C ATOM 476 O TRP A 32 -2.483 2.607 3.275 1.00 16.66 O ATOM 477 CB TRP A 32 -1.609 0.234 4.900 1.00 16.66 C ATOM 478 CG TRP A 32 -0.967 0.551 6.165 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.413 1.390 7.096 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.266 0.052 6.605 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.480 1.450 8.113 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.586 0.623 7.838 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.122 -0.844 6.023 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.762 0.299 8.472 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.299 -1.184 6.639 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.624 -0.611 7.863 1.00 16.66 C ATOM 0 H TRP A 32 -0.291 2.731 4.784 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.265 0.231 3.193 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.649 0.561 4.906 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.615 -0.843 4.733 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.346 1.932 7.062 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.568 2.026 8.950 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.868 -1.287 5.071 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 2.013 0.742 9.425 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.969 -1.893 6.176 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.553 -0.874 8.347 1.00 16.66 H new ATOM 497 N TYR A 33 -1.893 1.219 1.615 1.00 16.66 N ATOM 498 CA TYR A 33 -2.809 1.835 0.653 1.00 16.66 C ATOM 499 C TYR A 33 -3.635 0.786 -0.088 1.00 16.66 C ATOM 500 O TYR A 33 -3.209 -0.369 -0.222 1.00 16.66 O ATOM 501 CB TYR A 33 -2.012 2.613 -0.402 1.00 16.66 C ATOM 502 CG TYR A 33 -0.566 2.739 0.020 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.290 1.642 -0.128 1.00 16.66 C ATOM 504 CD2 TYR A 33 -0.079 3.936 0.556 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.627 1.742 0.263 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.256 4.036 0.942 1.00 16.66 C ATOM 507 CZ TYR A 33 2.107 2.945 0.802 1.00 50.00 C ATOM 508 OH TYR A 33 3.417 3.059 1.210 1.00 50.00 O ATOM 0 H TYR A 33 -1.347 0.441 1.245 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.470 2.492 1.218 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -2.074 2.103 -1.363 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.446 3.604 -0.538 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.083 0.718 -0.545 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.739 4.783 0.671 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.289 0.896 0.151 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.631 4.963 1.351 1.00 16.66 H new ATOM 0 HH TYR A 33 3.808 3.874 0.832 1.00 50.00 H new ATOM 518 N HIS A 34 -4.789 1.214 -0.619 1.00 16.66 N ATOM 519 CA HIS A 34 -5.619 0.335 -1.411 1.00 16.66 C ATOM 520 C HIS A 34 -4.760 -0.212 -2.529 1.00 16.66 C ATOM 521 O HIS A 34 -3.935 0.510 -3.101 1.00 16.66 O ATOM 522 CB HIS A 34 -6.798 1.103 -2.029 1.00 16.66 C ATOM 523 CG HIS A 34 -7.082 2.375 -1.264 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.849 2.765 0.037 1.00 16.66 N flip ATOM 525 CD2 HIS A 34 -7.748 3.433 -1.852 1.00 16.66 C flip ATOM 526 CE1 HIS A 34 -7.375 4.032 0.246 1.00 16.66 C flip ATOM 527 NE2 HIS A 34 -7.903 4.386 -0.921 1.00 16.66 N flip ATOM 0 H HIS A 34 -5.156 2.159 -0.508 1.00 16.66 H new ATOM 0 HA HIS A 34 -6.018 -0.459 -0.780 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.574 1.343 -3.069 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.686 0.471 -2.032 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.364 2.207 0.740 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.084 3.484 -2.877 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.359 4.607 1.160 1.00 16.66 H new ATOM 536 N GLY A 35 -4.930 -1.471 -2.845 1.00 16.66 N ATOM 537 CA GLY A 35 -4.130 -2.051 -3.895 1.00 16.66 C ATOM 538 C GLY A 35 -4.117 -1.152 -5.114 1.00 16.66 C ATOM 539 O GLY A 35 -3.072 -0.931 -5.726 1.00 16.66 O ATOM 0 H GLY A 35 -5.598 -2.102 -2.403 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.111 -2.206 -3.540 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.527 -3.030 -4.163 1.00 16.66 H new ATOM 543 N ARG A 36 -5.273 -0.616 -5.450 1.00 16.66 N ATOM 544 CA ARG A 36 -5.370 0.279 -6.585 1.00 16.66 C ATOM 545 C ARG A 36 -4.836 1.645 -6.207 1.00 16.66 C ATOM 546 O ARG A 36 -4.471 2.439 -7.072 1.00 16.66 O ATOM 547 CB ARG A 36 -6.820 0.387 -7.076 1.00 16.66 C ATOM 548 CG ARG A 36 -7.759 0.700 -5.897 1.00 16.66 C ATOM 549 CD ARG A 36 -7.901 2.217 -5.710 1.00 50.00 C ATOM 550 NE ARG A 36 -9.162 2.677 -6.281 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.322 3.939 -6.667 1.00 50.00 C ATOM 552 NH1 ARG A 36 -8.342 4.791 -6.535 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.459 4.327 -7.177 1.00 50.00 N ATOM 0 H ARG A 36 -6.151 -0.782 -4.958 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.770 -0.126 -7.400 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.899 1.170 -7.831 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.121 -0.546 -7.552 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -8.738 0.257 -6.077 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.368 0.250 -4.984 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.861 2.466 -4.650 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.067 2.730 -6.189 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.934 2.019 -6.386 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.453 4.488 -6.136 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.465 5.759 -6.831 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.225 3.662 -7.280 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.581 5.295 -7.473 1.00 50.00 H new ATOM 567 N CYS A 37 -4.789 1.919 -4.909 1.00 16.66 N ATOM 568 CA CYS A 37 -4.289 3.202 -4.458 1.00 16.66 C ATOM 569 C CYS A 37 -2.939 3.457 -5.107 1.00 16.66 C ATOM 570 O CYS A 37 -2.569 4.596 -5.388 1.00 16.66 O ATOM 571 CB CYS A 37 -4.131 3.226 -2.934 1.00 16.66 C ATOM 572 SG CYS A 37 -4.451 4.909 -2.275 1.00 16.66 S ATOM 0 H CYS A 37 -5.085 1.283 -4.168 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.002 3.976 -4.741 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -4.822 2.515 -2.481 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.124 2.909 -2.663 1.00 16.66 H new ATOM 0 HG CYS A 37 -3.547 5.207 -1.389 1.00 16.66 H new ATOM 577 N VAL A 38 -2.208 2.369 -5.331 1.00 16.66 N ATOM 578 CA VAL A 38 -0.886 2.449 -5.939 1.00 16.66 C ATOM 579 C VAL A 38 -0.853 1.711 -7.275 1.00 16.66 C ATOM 580 O VAL A 38 0.212 1.493 -7.853 1.00 16.66 O ATOM 581 CB VAL A 38 0.137 1.864 -4.967 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.196 2.376 -3.576 1.00 16.66 C ATOM 583 CG2 VAL A 38 0.058 0.339 -4.950 1.00 16.66 C ATOM 0 H VAL A 38 -2.510 1.422 -5.100 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.642 3.492 -6.141 1.00 16.66 H new ATOM 0 HB VAL A 38 1.139 2.161 -5.276 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.520 1.974 -2.859 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.145 3.465 -3.567 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.202 2.057 -3.302 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.795 -0.056 -4.251 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -0.940 0.030 -4.638 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.262 -0.047 -5.949 1.00 16.66 H new ATOM 593 N GLY A 39 -2.034 1.345 -7.767 1.00 16.66 N ATOM 594 CA GLY A 39 -2.141 0.653 -9.049 1.00 16.66 C ATOM 595 C GLY A 39 -1.622 -0.771 -8.967 1.00 16.66 C ATOM 596 O GLY A 39 -0.871 -1.219 -9.833 1.00 16.66 O ATOM 0 H GLY A 39 -2.925 1.515 -7.301 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.183 0.642 -9.370 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.580 1.201 -9.806 1.00 16.66 H new ATOM 600 N ILE A 40 -2.019 -1.474 -7.922 1.00 16.66 N ATOM 601 CA ILE A 40 -1.581 -2.849 -7.726 1.00 16.66 C ATOM 602 C ILE A 40 -2.724 -3.822 -8.023 1.00 16.66 C ATOM 603 O ILE A 40 -3.891 -3.432 -8.066 1.00 16.66 O ATOM 604 CB ILE A 40 -1.098 -3.013 -6.273 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.321 -3.629 -6.248 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.091 -3.874 -5.486 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.511 -4.532 -5.022 1.00 16.66 C ATOM 0 H ILE A 40 -2.642 -1.119 -7.196 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.763 -3.074 -8.411 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.047 -2.033 -5.798 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.486 -4.206 -7.158 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.066 -2.833 -6.236 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.742 -3.985 -4.459 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.069 -3.394 -5.487 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.169 -4.857 -5.951 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.517 -4.951 -5.031 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.370 -3.947 -4.113 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.219 -5.341 -5.049 1.00 16.66 H new ATOM 619 N LEU A 41 -2.376 -5.092 -8.207 1.00 16.66 N ATOM 620 CA LEU A 41 -3.373 -6.118 -8.478 1.00 16.66 C ATOM 621 C LEU A 41 -4.296 -6.286 -7.279 1.00 16.66 C ATOM 622 O LEU A 41 -3.994 -5.842 -6.173 1.00 16.66 O ATOM 623 CB LEU A 41 -2.716 -7.456 -8.812 1.00 25.00 C ATOM 624 CG LEU A 41 -2.141 -7.433 -10.239 1.00 25.00 C ATOM 625 CD1 LEU A 41 -3.272 -7.550 -11.267 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.371 -6.128 -10.472 1.00 50.00 C ATOM 0 H LEU A 41 -1.415 -5.433 -8.173 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.955 -5.796 -9.342 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.921 -7.666 -8.097 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.447 -8.259 -8.721 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.463 -8.279 -10.356 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -2.853 -7.533 -12.273 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -3.808 -8.487 -11.113 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.961 -6.714 -11.147 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -0.967 -6.120 -11.484 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.044 -5.280 -10.343 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -0.554 -6.055 -9.755 1.00 50.00 H new ATOM 638 N GLN A 42 -5.427 -6.919 -7.520 1.00 16.66 N ATOM 639 CA GLN A 42 -6.414 -7.138 -6.472 1.00 16.66 C ATOM 640 C GLN A 42 -6.022 -8.323 -5.607 1.00 16.66 C ATOM 641 O GLN A 42 -5.881 -8.207 -4.390 1.00 16.66 O ATOM 642 CB GLN A 42 -7.777 -7.387 -7.130 1.00 16.66 C ATOM 643 CG GLN A 42 -8.687 -8.217 -6.211 1.00 16.66 C ATOM 644 CD GLN A 42 -9.597 -9.098 -7.057 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.091 -9.737 -8.077 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.792 -9.208 -6.784 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.689 -7.293 -8.432 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.467 -6.259 -5.830 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.255 -6.434 -7.357 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.638 -7.908 -8.077 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.084 -8.833 -5.545 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.284 -7.558 -5.581 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.181 -8.706 -5.986 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.393 -9.801 -7.356 1.00 25.00 H new ATOM 655 N SER A 43 -5.844 -9.459 -6.258 1.00 16.66 N ATOM 656 CA SER A 43 -5.460 -10.673 -5.566 1.00 16.66 C ATOM 657 C SER A 43 -4.059 -10.510 -5.017 1.00 16.66 C ATOM 658 O SER A 43 -3.603 -11.304 -4.195 1.00 16.66 O ATOM 659 CB SER A 43 -5.511 -11.865 -6.522 1.00 50.00 C ATOM 660 OG SER A 43 -6.842 -12.034 -6.991 1.00 50.00 O ATOM 0 H SER A 43 -5.960 -9.564 -7.266 1.00 16.66 H new ATOM 0 HA SER A 43 -6.155 -10.857 -4.746 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.835 -11.702 -7.362 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.175 -12.769 -6.013 1.00 50.00 H new ATOM 0 HG SER A 43 -6.878 -12.796 -7.606 1.00 50.00 H new ATOM 666 N GLU A 44 -3.368 -9.488 -5.507 1.00 16.66 N ATOM 667 CA GLU A 44 -2.002 -9.251 -5.088 1.00 16.66 C ATOM 668 C GLU A 44 -1.863 -9.382 -3.583 1.00 16.66 C ATOM 669 O GLU A 44 -0.929 -10.003 -3.094 1.00 16.66 O ATOM 670 CB GLU A 44 -1.522 -7.867 -5.538 1.00 16.66 C ATOM 671 CG GLU A 44 -0.166 -8.022 -6.244 1.00 16.66 C ATOM 672 CD GLU A 44 0.261 -6.709 -6.875 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.610 -5.941 -7.225 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.456 -6.495 -7.003 1.00 50.00 O ATOM 0 H GLU A 44 -3.730 -8.820 -6.187 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.378 -10.008 -5.562 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.250 -7.415 -6.212 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.427 -7.202 -4.679 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.588 -8.350 -5.528 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.235 -8.794 -7.010 1.00 16.66 H new ATOM 681 N ALA A 45 -2.792 -8.806 -2.853 1.00 16.66 N ATOM 682 CA ALA A 45 -2.736 -8.869 -1.405 1.00 16.66 C ATOM 683 C ALA A 45 -2.456 -10.293 -0.912 1.00 16.66 C ATOM 684 O ALA A 45 -1.781 -10.475 0.101 1.00 16.66 O ATOM 685 CB ALA A 45 -4.058 -8.362 -0.828 1.00 25.00 C ATOM 0 H ALA A 45 -3.589 -8.293 -3.231 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.915 -8.238 -1.064 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.021 -8.407 0.260 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.221 -7.331 -1.143 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.876 -8.985 -1.190 1.00 25.00 H new ATOM 691 N GLU A 46 -2.981 -11.301 -1.610 1.00 16.66 N ATOM 692 CA GLU A 46 -2.768 -12.691 -1.188 1.00 16.66 C ATOM 693 C GLU A 46 -1.483 -13.287 -1.747 1.00 16.66 C ATOM 694 O GLU A 46 -0.660 -13.831 -1.010 1.00 16.66 O ATOM 695 CB GLU A 46 -3.955 -13.554 -1.618 1.00 25.00 C ATOM 696 CG GLU A 46 -5.224 -13.073 -0.910 1.00 25.00 C ATOM 697 CD GLU A 46 -6.397 -13.973 -1.278 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.227 -14.809 -2.151 1.00 50.00 O ATOM 699 OE2 GLU A 46 -7.449 -13.815 -0.681 1.00 50.00 O ATOM 0 H GLU A 46 -3.545 -11.189 -2.452 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.678 -12.681 -0.102 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.086 -13.497 -2.699 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.765 -14.599 -1.374 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.073 -13.081 0.170 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.441 -12.043 -1.194 1.00 25.00 H new ATOM 706 N LEU A 47 -1.337 -13.189 -3.046 1.00 16.66 N ATOM 707 CA LEU A 47 -0.174 -13.721 -3.746 1.00 16.66 C ATOM 708 C LEU A 47 1.046 -12.904 -3.477 1.00 16.66 C ATOM 709 O LEU A 47 2.101 -13.135 -4.068 1.00 16.66 O ATOM 710 CB LEU A 47 -0.470 -13.676 -5.230 1.00 16.66 C ATOM 711 CG LEU A 47 -0.846 -12.225 -5.550 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.423 -11.383 -5.784 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.777 -12.170 -6.766 1.00 16.66 C ATOM 0 H LEU A 47 -2.018 -12.738 -3.657 1.00 16.66 H new ATOM 0 HA LEU A 47 0.016 -14.737 -3.401 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.398 -13.989 -5.809 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.285 -14.354 -5.485 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.380 -11.804 -4.698 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.141 -10.355 -6.010 1.00 16.66 H new ATOM 0 HD12 LEU A 47 1.042 -11.400 -4.887 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.985 -11.797 -6.621 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.035 -11.133 -6.980 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.274 -12.605 -7.630 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.686 -12.733 -6.554 1.00 16.66 H new ATOM 725 N ILE A 48 0.909 -11.940 -2.608 1.00 16.66 N ATOM 726 CA ILE A 48 2.020 -11.090 -2.312 1.00 16.66 C ATOM 727 C ILE A 48 2.590 -11.388 -0.927 1.00 16.66 C ATOM 728 O ILE A 48 1.861 -11.503 0.058 1.00 16.66 O ATOM 729 CB ILE A 48 1.560 -9.645 -2.484 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.517 -8.927 -3.419 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.486 -8.936 -1.148 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.937 -9.167 -2.955 1.00 25.00 C ATOM 0 H ILE A 48 0.050 -11.728 -2.101 1.00 16.66 H new ATOM 0 HA ILE A 48 2.846 -11.274 -3.000 1.00 16.66 H new ATOM 0 HB ILE A 48 0.558 -9.638 -2.914 1.00 25.00 H new ATOM 0 HG12 ILE A 48 2.389 -9.289 -4.439 1.00 25.00 H new ATOM 0 HG13 ILE A 48 2.301 -7.859 -3.430 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.156 -7.908 -1.299 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.778 -9.453 -0.500 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.471 -8.936 -0.681 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.629 -8.654 -3.622 1.00 25.00 H new ATOM 0 HD12 ILE A 48 4.058 -8.784 -1.942 1.00 25.00 H new ATOM 0 HD13 ILE A 48 4.148 -10.236 -2.966 1.00 25.00 H new ATOM 744 N ASP A 49 3.909 -11.553 -0.890 1.00 25.00 N ATOM 745 CA ASP A 49 4.619 -11.887 0.337 1.00 25.00 C ATOM 746 C ASP A 49 5.127 -10.648 1.069 1.00 25.00 C ATOM 747 O ASP A 49 4.602 -10.281 2.120 1.00 25.00 O ATOM 748 CB ASP A 49 5.801 -12.779 -0.017 1.00 25.00 C ATOM 749 CG ASP A 49 6.450 -13.322 1.251 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.909 -13.087 2.318 1.00 50.00 O ATOM 751 OD2 ASP A 49 7.482 -13.964 1.137 1.00 50.00 O ATOM 0 H ASP A 49 4.512 -11.459 -1.707 1.00 25.00 H new ATOM 0 HA ASP A 49 3.923 -12.397 1.003 1.00 25.00 H new ATOM 0 HB2 ASP A 49 5.467 -13.605 -0.646 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.532 -12.214 -0.595 1.00 25.00 H new ATOM 756 N GLU A 50 6.159 -10.011 0.514 1.00 16.66 N ATOM 757 CA GLU A 50 6.735 -8.828 1.126 1.00 16.66 C ATOM 758 C GLU A 50 6.607 -7.660 0.174 1.00 16.66 C ATOM 759 O GLU A 50 7.597 -7.163 -0.362 1.00 16.66 O ATOM 760 CB GLU A 50 8.210 -9.068 1.459 1.00 50.00 C ATOM 761 CG GLU A 50 8.913 -9.716 0.262 1.00 50.00 C ATOM 762 CD GLU A 50 10.359 -10.039 0.622 1.00 50.00 C ATOM 763 OE1 GLU A 50 11.153 -9.115 0.690 1.00 50.00 O ATOM 764 OE2 GLU A 50 10.652 -11.206 0.824 1.00 50.00 O ATOM 0 H GLU A 50 6.607 -10.299 -0.356 1.00 16.66 H new ATOM 0 HA GLU A 50 6.201 -8.607 2.050 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.694 -8.124 1.709 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.295 -9.712 2.334 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.389 -10.627 -0.029 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.884 -9.044 -0.596 1.00 50.00 H new ATOM 771 N TYR A 51 5.377 -7.224 -0.033 1.00 16.66 N ATOM 772 CA TYR A 51 5.132 -6.115 -0.924 1.00 16.66 C ATOM 773 C TYR A 51 5.732 -4.861 -0.344 1.00 16.66 C ATOM 774 O TYR A 51 5.752 -4.671 0.872 1.00 16.66 O ATOM 775 CB TYR A 51 3.629 -5.896 -1.112 1.00 16.66 C ATOM 776 CG TYR A 51 3.359 -4.439 -1.446 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.409 -3.462 -0.435 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.047 -4.064 -2.757 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.144 -2.122 -0.738 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.786 -2.721 -3.060 1.00 16.66 C ATOM 781 CZ TYR A 51 2.832 -1.754 -2.053 1.00 16.66 C ATOM 782 OH TYR A 51 2.556 -0.439 -2.356 1.00 16.66 O ATOM 0 H TYR A 51 4.543 -7.619 0.401 1.00 16.66 H new ATOM 0 HA TYR A 51 5.586 -6.342 -1.888 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.256 -6.537 -1.911 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.095 -6.175 -0.204 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.653 -3.747 0.578 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.007 -4.810 -3.537 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.180 -1.374 0.040 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.549 -2.433 -4.074 1.00 16.66 H new ATOM 0 HH TYR A 51 2.214 0.016 -1.558 1.00 16.66 H new ATOM 792 N VAL A 52 6.185 -3.992 -1.222 1.00 16.66 N ATOM 793 CA VAL A 52 6.743 -2.737 -0.792 1.00 16.66 C ATOM 794 C VAL A 52 5.936 -1.610 -1.388 1.00 16.66 C ATOM 795 O VAL A 52 5.274 -1.778 -2.409 1.00 16.66 O ATOM 796 CB VAL A 52 8.202 -2.612 -1.172 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.774 -1.413 -0.402 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.934 -3.922 -0.799 1.00 50.00 C ATOM 0 H VAL A 52 6.176 -4.134 -2.232 1.00 16.66 H new ATOM 0 HA VAL A 52 6.695 -2.688 0.296 1.00 16.66 H new ATOM 0 HB VAL A 52 8.330 -2.452 -2.243 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.828 -1.290 -0.651 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.229 -0.510 -0.677 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.672 -1.586 0.669 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.987 -3.840 -1.070 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.848 -4.094 0.274 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.484 -4.756 -1.338 1.00 50.00 H new ATOM 808 N CYS A 53 5.972 -0.476 -0.728 1.00 16.66 N ATOM 809 CA CYS A 53 5.233 0.653 -1.145 1.00 16.66 C ATOM 810 C CYS A 53 5.981 1.429 -2.172 1.00 16.66 C ATOM 811 O CYS A 53 7.197 1.306 -2.313 1.00 16.66 O ATOM 812 CB CYS A 53 4.944 1.532 0.051 1.00 16.66 C ATOM 813 SG CYS A 53 6.501 1.921 0.993 1.00 16.66 S ATOM 0 H CYS A 53 6.524 -0.328 0.117 1.00 16.66 H new ATOM 0 HA CYS A 53 4.297 0.313 -1.589 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.475 2.459 -0.280 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.233 1.033 0.709 1.00 16.66 H new ATOM 0 HG CYS A 53 7.453 1.125 0.606 1.00 16.66 H new ATOM 818 N PRO A 54 5.278 2.225 -2.884 1.00 16.66 N ATOM 819 CA PRO A 54 5.866 3.059 -3.938 1.00 16.66 C ATOM 820 C PRO A 54 6.570 4.270 -3.350 1.00 16.66 C ATOM 821 O PRO A 54 7.521 4.797 -3.928 1.00 16.66 O ATOM 822 CB PRO A 54 4.640 3.427 -4.727 1.00 16.66 C ATOM 823 CG PRO A 54 3.584 3.598 -3.711 1.00 16.66 C ATOM 824 CD PRO A 54 3.812 2.437 -2.773 1.00 16.66 C ATOM 0 HA PRO A 54 6.639 2.573 -4.534 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.795 4.343 -5.297 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.380 2.647 -5.443 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.673 4.555 -3.196 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.589 3.566 -4.156 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.511 2.673 -1.752 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.249 1.554 -3.075 1.00 16.66 H new ATOM 832 N GLN A 55 6.113 4.679 -2.173 1.00 16.66 N ATOM 833 CA GLN A 55 6.723 5.800 -1.481 1.00 16.66 C ATOM 834 C GLN A 55 8.087 5.363 -0.982 1.00 16.66 C ATOM 835 O GLN A 55 9.037 6.145 -0.939 1.00 16.66 O ATOM 836 CB GLN A 55 5.851 6.240 -0.302 1.00 16.66 C ATOM 837 CG GLN A 55 6.426 7.519 0.311 1.00 16.66 C ATOM 838 CD GLN A 55 5.650 7.889 1.570 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.602 7.110 2.521 1.00 50.00 O ATOM 840 NE2 GLN A 55 5.037 9.039 1.633 1.00 50.00 N ATOM 0 H GLN A 55 5.327 4.252 -1.683 1.00 16.66 H new ATOM 0 HA GLN A 55 6.822 6.645 -2.162 1.00 16.66 H new ATOM 0 HB2 GLN A 55 4.828 6.413 -0.637 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.811 5.451 0.449 1.00 16.66 H new ATOM 0 HG2 GLN A 55 7.479 7.375 0.552 1.00 16.66 H new ATOM 0 HG3 GLN A 55 6.373 8.334 -0.411 1.00 16.66 H new ATOM 0 HE21 GLN A 55 5.078 9.683 0.843 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.516 9.294 2.472 1.00 50.00 H new ATOM 849 N CYS A 56 8.163 4.088 -0.612 1.00 16.66 N ATOM 850 CA CYS A 56 9.399 3.509 -0.119 1.00 16.66 C ATOM 851 C CYS A 56 10.258 3.016 -1.287 1.00 16.66 C ATOM 852 O CYS A 56 11.487 3.041 -1.222 1.00 16.66 O ATOM 853 CB CYS A 56 9.095 2.330 0.821 1.00 16.66 C ATOM 854 SG CYS A 56 7.275 2.106 1.039 1.00 16.66 S ATOM 0 H CYS A 56 7.378 3.438 -0.646 1.00 16.66 H new ATOM 0 HA CYS A 56 9.944 4.278 0.429 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.531 1.417 0.417 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.562 2.504 1.790 1.00 16.66 H new ATOM 0 HG CYS A 56 7.042 0.948 1.582 1.00 16.66 H new ATOM 859 N GLN A 57 9.595 2.553 -2.345 1.00 16.66 N ATOM 860 CA GLN A 57 10.292 2.033 -3.519 1.00 16.66 C ATOM 861 C GLN A 57 11.296 3.043 -4.069 1.00 16.66 C ATOM 862 O GLN A 57 12.358 2.665 -4.563 1.00 16.66 O ATOM 863 CB GLN A 57 9.279 1.684 -4.610 1.00 25.00 C ATOM 864 CG GLN A 57 9.986 0.951 -5.751 1.00 25.00 C ATOM 865 CD GLN A 57 8.986 0.617 -6.853 1.00 50.00 C ATOM 866 OE1 GLN A 57 7.877 0.163 -6.570 1.00 50.00 O ATOM 867 NE2 GLN A 57 9.313 0.816 -8.099 1.00 50.00 N ATOM 0 H GLN A 57 8.578 2.527 -2.413 1.00 16.66 H new ATOM 0 HA GLN A 57 10.837 1.140 -3.213 1.00 16.66 H new ATOM 0 HB2 GLN A 57 8.487 1.059 -4.198 1.00 25.00 H new ATOM 0 HB3 GLN A 57 8.806 2.592 -4.985 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.788 1.571 -6.152 1.00 25.00 H new ATOM 0 HG3 GLN A 57 10.447 0.037 -5.377 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.232 1.192 -8.331 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.650 0.596 -8.842 1.00 50.00 H new ATOM 876 N SER A 58 10.950 4.321 -3.996 1.00 25.00 N ATOM 877 CA SER A 58 11.830 5.366 -4.507 1.00 25.00 C ATOM 878 C SER A 58 13.226 5.256 -3.898 1.00 25.00 C ATOM 879 O SER A 58 14.225 5.521 -4.567 1.00 25.00 O ATOM 880 CB SER A 58 11.244 6.742 -4.192 1.00 50.00 C ATOM 881 OG SER A 58 12.015 7.741 -4.844 1.00 50.00 O ATOM 0 H SER A 58 10.076 4.658 -3.593 1.00 25.00 H new ATOM 0 HA SER A 58 11.912 5.240 -5.587 1.00 25.00 H new ATOM 0 HB2 SER A 58 10.207 6.793 -4.523 1.00 50.00 H new ATOM 0 HB3 SER A 58 11.243 6.912 -3.115 1.00 50.00 H new ATOM 0 HG SER A 58 11.641 8.625 -4.645 1.00 50.00 H new ATOM 887 N THR A 59 13.290 4.872 -2.626 1.00 50.00 N ATOM 888 CA THR A 59 14.574 4.742 -1.941 1.00 50.00 C ATOM 889 C THR A 59 15.139 3.329 -2.079 1.00 50.00 C ATOM 890 O THR A 59 16.282 3.075 -1.700 1.00 50.00 O ATOM 891 CB THR A 59 14.404 5.078 -0.459 1.00 50.00 C ATOM 892 OG1 THR A 59 13.563 4.108 0.148 1.00 50.00 O ATOM 893 CG2 THR A 59 13.775 6.465 -0.317 1.00 50.00 C ATOM 0 H THR A 59 12.477 4.647 -2.053 1.00 50.00 H new ATOM 0 HA THR A 59 15.274 5.437 -2.404 1.00 50.00 H new ATOM 0 HB THR A 59 15.378 5.074 0.031 1.00 50.00 H new ATOM 0 HG1 THR A 59 12.960 3.730 -0.526 1.00 50.00 H new ATOM 0 HG21 THR A 59 13.654 6.703 0.740 1.00 50.00 H new ATOM 0 HG22 THR A 59 14.422 7.207 -0.785 1.00 50.00 H new ATOM 0 HG23 THR A 59 12.800 6.474 -0.805 1.00 50.00 H new ATOM 901 N GLU A 60 14.336 2.413 -2.616 1.00 50.00 N ATOM 902 CA GLU A 60 14.776 1.027 -2.787 1.00 50.00 C ATOM 903 C GLU A 60 14.918 0.678 -4.264 1.00 50.00 C ATOM 904 O GLU A 60 14.287 1.295 -5.124 1.00 50.00 O ATOM 905 CB GLU A 60 13.771 0.074 -2.133 1.00 50.00 C ATOM 906 CG GLU A 60 13.675 0.370 -0.633 1.00 50.00 C ATOM 907 CD GLU A 60 15.046 0.233 0.020 1.00 50.00 C ATOM 908 OE1 GLU A 60 15.675 -0.794 -0.178 1.00 50.00 O ATOM 909 OE2 GLU A 60 15.448 1.155 0.711 1.00 50.00 O ATOM 0 H GLU A 60 13.386 2.601 -2.938 1.00 50.00 H new ATOM 0 HA GLU A 60 15.749 0.919 -2.308 1.00 50.00 H new ATOM 0 HB2 GLU A 60 12.792 0.188 -2.599 1.00 50.00 H new ATOM 0 HB3 GLU A 60 14.081 -0.959 -2.290 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.289 1.378 -0.478 1.00 50.00 H new ATOM 0 HG3 GLU A 60 12.970 -0.317 -0.164 1.00 50.00 H new ATOM 916 N ASP A 61 15.752 -0.316 -4.549 1.00 50.00 N ATOM 917 CA ASP A 61 15.980 -0.751 -5.923 1.00 50.00 C ATOM 918 C ASP A 61 14.899 -1.733 -6.364 1.00 50.00 C ATOM 919 O ASP A 61 14.733 -2.796 -5.766 1.00 50.00 O ATOM 920 CB ASP A 61 17.352 -1.418 -6.036 1.00 50.00 C ATOM 921 CG ASP A 61 17.648 -1.758 -7.493 1.00 50.00 C ATOM 922 OD1 ASP A 61 16.862 -1.372 -8.342 1.00 50.00 O ATOM 923 OD2 ASP A 61 18.657 -2.399 -7.739 1.00 50.00 O ATOM 0 H ASP A 61 16.281 -0.835 -3.848 1.00 50.00 H new ATOM 0 HA ASP A 61 15.944 0.125 -6.571 1.00 50.00 H new ATOM 0 HB2 ASP A 61 18.122 -0.753 -5.645 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.376 -2.324 -5.430 1.00 50.00 H new ATOM 928 N ALA A 62 14.168 -1.370 -7.416 1.00 50.00 N ATOM 929 CA ALA A 62 13.104 -2.225 -7.935 1.00 50.00 C ATOM 930 C ALA A 62 13.368 -2.579 -9.396 1.00 50.00 C ATOM 931 O ALA A 62 14.175 -1.903 -10.012 1.00 0.00 O ATOM 932 CB ALA A 62 11.756 -1.510 -7.817 1.00 50.00 C ATOM 933 OXT ALA A 62 12.759 -3.520 -9.876 1.00 0.00 O ATOM 0 H ALA A 62 14.292 -0.494 -7.923 1.00 50.00 H new ATOM 0 HA ALA A 62 13.081 -3.143 -7.348 1.00 50.00 H new ATOM 0 HB1 ALA A 62 10.967 -2.154 -8.206 1.00 50.00 H new ATOM 0 HB2 ALA A 62 11.555 -1.282 -6.770 1.00 50.00 H new ATOM 0 HB3 ALA A 62 11.784 -0.584 -8.391 1.00 50.00 H new TER 939 ALA A 62