USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 381 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 24 GLN : amide:sc= -1.48 K(o=-0.41,f=-6.9!) USER MOD Set 1.2: A 36 THR OG1 : rot -50:sc= 1.07 USER MOD Set 2.1: A 21 THR OG1 : rot 174:sc= 0.918 USER MOD Set 2.2: A 41 ASN :FLIP amide:sc= 0.416 F(o=0.46,f=1.3) USER MOD Set 3.1: A 1 LYS NZ :NH3+ -120:sc= 0.42 (180deg=-0.264) USER MOD Set 3.2: A 22 TYR OH : rot -39:sc= -0.287 USER MOD Single : A 1 LYS N :NH3+ -157:sc= 0 (180deg=-0.717) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00745 USER MOD Single : A 5 THR OG1 : rot -85:sc= -0.469 USER MOD Single : A 6 GLN : amide:sc= -1.68 K(o=-1.7,f=-5.5!) USER MOD Single : A 7 THR OG1 : rot 110:sc= -2.18! USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0.304 (180deg=0.294) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc=-0.00155 (180deg=-0.057) USER MOD Single : A 19 ASN : amide:sc= -0.559 X(o=-0.56,f=-0.083) USER MOD Single : A 20 CYS SG : rot 169:sc= -0.701 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.419 F(o=-4.6!,f=-0.42) USER MOD Single : A 27 THR OG1 : rot 17:sc= 0.447 USER MOD Single : A 29 SER OG : rot 167:sc= 0.0788 USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 79:sc= 1.12 USER MOD Single : A 45 ASN : amide:sc= -2.14 X(o=-2.1,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 144:sc= -0.524 (180deg=-2.48!) USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.442 -9.098 -3.332 1.00 0.00 N ATOM 2 CA LYS A 1 5.271 -8.420 -2.708 1.00 0.00 C ATOM 3 C LYS A 1 5.751 -7.726 -1.424 1.00 0.00 C ATOM 4 O LYS A 1 5.635 -6.521 -1.296 1.00 0.00 O ATOM 5 CB LYS A 1 4.172 -9.444 -2.335 1.00 0.00 C ATOM 6 CG LYS A 1 3.657 -10.212 -3.578 1.00 0.00 C ATOM 7 CD LYS A 1 2.485 -11.118 -3.119 1.00 0.00 C ATOM 8 CE LYS A 1 1.748 -11.735 -4.326 1.00 0.00 C ATOM 9 NZ LYS A 1 1.055 -10.678 -5.118 1.00 0.00 N ATOM 0 H1 LYS A 1 6.264 -9.233 -4.348 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.291 -8.511 -3.204 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.589 -10.023 -2.880 1.00 0.00 H new ATOM 0 HA LYS A 1 4.853 -7.704 -3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.567 -10.153 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.340 -8.927 -1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.324 -9.515 -4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.455 -10.811 -4.015 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.866 -11.913 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.784 -10.535 -2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.459 -12.264 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.022 -12.470 -3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.034 -10.873 -5.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.222 -9.750 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.425 -10.673 -6.090 1.00 0.00 H new ATOM 25 N THR A 2 6.260 -8.552 -0.539 1.00 0.00 N ATOM 26 CA THR A 2 6.815 -8.167 0.805 1.00 0.00 C ATOM 27 C THR A 2 7.061 -6.667 1.010 1.00 0.00 C ATOM 28 O THR A 2 6.467 -6.047 1.867 1.00 0.00 O ATOM 29 CB THR A 2 8.148 -8.931 1.029 1.00 0.00 C ATOM 30 OG1 THR A 2 7.837 -10.302 0.806 1.00 0.00 O ATOM 31 CG2 THR A 2 8.567 -8.888 2.513 1.00 0.00 C ATOM 0 H THR A 2 6.316 -9.556 -0.710 1.00 0.00 H new ATOM 0 HA THR A 2 6.049 -8.438 1.531 1.00 0.00 H new ATOM 0 HB THR A 2 8.923 -8.504 0.393 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.643 -10.845 0.931 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.504 -9.430 2.642 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.702 -7.852 2.823 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.792 -9.351 3.123 1.00 0.00 H new ATOM 39 N GLY A 3 7.942 -6.147 0.193 1.00 0.00 N ATOM 40 CA GLY A 3 8.315 -4.701 0.244 1.00 0.00 C ATOM 41 C GLY A 3 8.002 -3.989 -1.077 1.00 0.00 C ATOM 42 O GLY A 3 7.411 -4.559 -1.974 1.00 0.00 O ATOM 0 H GLY A 3 8.431 -6.680 -0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.776 -4.214 1.057 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.378 -4.607 0.465 1.00 0.00 H new ATOM 46 N GLY A 4 8.429 -2.751 -1.109 1.00 0.00 N ATOM 47 CA GLY A 4 8.264 -1.818 -2.274 1.00 0.00 C ATOM 48 C GLY A 4 7.731 -2.407 -3.592 1.00 0.00 C ATOM 49 O GLY A 4 6.551 -2.315 -3.864 1.00 0.00 O ATOM 0 H GLY A 4 8.917 -2.322 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.592 -1.016 -1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.233 -1.362 -2.478 1.00 0.00 H new ATOM 53 N THR A 5 8.652 -2.986 -4.329 1.00 0.00 N ATOM 54 CA THR A 5 8.435 -3.645 -5.669 1.00 0.00 C ATOM 55 C THR A 5 7.804 -2.750 -6.764 1.00 0.00 C ATOM 56 O THR A 5 8.472 -2.367 -7.703 1.00 0.00 O ATOM 57 CB THR A 5 7.546 -4.966 -5.478 1.00 0.00 C ATOM 58 OG1 THR A 5 6.428 -4.679 -4.648 1.00 0.00 O ATOM 59 CG2 THR A 5 8.339 -6.044 -4.725 1.00 0.00 C ATOM 0 H THR A 5 9.626 -3.031 -4.029 1.00 0.00 H new ATOM 0 HA THR A 5 9.435 -3.878 -6.036 1.00 0.00 H new ATOM 0 HB THR A 5 7.250 -5.303 -6.472 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.687 -4.770 -3.707 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.720 -6.933 -4.604 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.235 -6.299 -5.292 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.626 -5.666 -3.744 1.00 0.00 H new ATOM 67 N GLN A 6 6.547 -2.469 -6.571 1.00 0.00 N ATOM 68 CA GLN A 6 5.617 -1.640 -7.422 1.00 0.00 C ATOM 69 C GLN A 6 4.671 -2.760 -7.777 1.00 0.00 C ATOM 70 O GLN A 6 5.086 -3.799 -8.259 1.00 0.00 O ATOM 71 CB GLN A 6 6.251 -1.057 -8.738 1.00 0.00 C ATOM 72 CG GLN A 6 5.264 -0.004 -9.359 1.00 0.00 C ATOM 73 CD GLN A 6 3.949 -0.640 -9.843 1.00 0.00 C ATOM 74 OE1 GLN A 6 2.868 -0.194 -9.510 1.00 0.00 O ATOM 75 NE2 GLN A 6 3.996 -1.678 -10.634 1.00 0.00 N ATOM 0 H GLN A 6 6.063 -2.829 -5.748 1.00 0.00 H new ATOM 0 HA GLN A 6 5.236 -0.746 -6.929 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.211 -0.589 -8.518 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.443 -1.859 -9.451 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.041 0.762 -8.616 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.751 0.496 -10.196 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.897 -2.061 -10.920 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.132 -2.106 -10.966 1.00 0.00 H new ATOM 84 N THR A 7 3.420 -2.513 -7.536 1.00 0.00 N ATOM 85 CA THR A 7 2.404 -3.551 -7.819 1.00 0.00 C ATOM 86 C THR A 7 1.239 -3.200 -8.728 1.00 0.00 C ATOM 87 O THR A 7 0.708 -4.113 -9.330 1.00 0.00 O ATOM 88 CB THR A 7 1.907 -4.019 -6.444 1.00 0.00 C ATOM 89 OG1 THR A 7 0.934 -5.008 -6.733 1.00 0.00 O ATOM 90 CG2 THR A 7 1.203 -2.881 -5.651 1.00 0.00 C ATOM 0 H THR A 7 3.058 -1.638 -7.156 1.00 0.00 H new ATOM 0 HA THR A 7 2.898 -4.318 -8.416 1.00 0.00 H new ATOM 0 HB THR A 7 2.744 -4.367 -5.839 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.277 -5.889 -6.477 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.870 -3.262 -4.686 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.903 -2.060 -5.495 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.343 -2.522 -6.216 1.00 0.00 H new ATOM 98 N ASP A 8 0.864 -1.944 -8.823 1.00 0.00 N ATOM 99 CA ASP A 8 -0.317 -1.597 -9.713 1.00 0.00 C ATOM 100 C ASP A 8 -1.453 -2.569 -9.260 1.00 0.00 C ATOM 101 O ASP A 8 -1.944 -3.405 -9.993 1.00 0.00 O ATOM 102 CB ASP A 8 0.125 -1.825 -11.200 1.00 0.00 C ATOM 103 CG ASP A 8 -0.956 -1.397 -12.211 1.00 0.00 C ATOM 104 OD1 ASP A 8 -1.917 -2.138 -12.339 1.00 0.00 O ATOM 105 OD2 ASP A 8 -0.766 -0.350 -12.806 1.00 0.00 O ATOM 0 H ASP A 8 1.303 -1.158 -8.343 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.661 -0.565 -9.638 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.040 -1.265 -11.393 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.359 -2.879 -11.348 1.00 0.00 H new ATOM 110 N LEU A 9 -1.816 -2.404 -8.012 1.00 0.00 N ATOM 111 CA LEU A 9 -2.874 -3.216 -7.329 1.00 0.00 C ATOM 112 C LEU A 9 -3.937 -2.248 -6.812 1.00 0.00 C ATOM 113 O LEU A 9 -5.122 -2.518 -6.828 1.00 0.00 O ATOM 114 CB LEU A 9 -2.224 -3.978 -6.122 1.00 0.00 C ATOM 115 CG LEU A 9 -2.336 -5.508 -6.073 1.00 0.00 C ATOM 116 CD1 LEU A 9 -1.951 -6.204 -7.402 1.00 0.00 C ATOM 117 CD2 LEU A 9 -1.383 -5.984 -4.911 1.00 0.00 C ATOM 0 H LEU A 9 -1.397 -1.699 -7.406 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.319 -3.939 -8.013 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.164 -3.723 -6.101 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.665 -3.584 -5.206 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.376 -5.784 -5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.055 -7.283 -7.291 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.609 -5.856 -8.199 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.918 -5.963 -7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.423 -7.070 -4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.361 -5.673 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.705 -5.538 -3.970 1.00 0.00 H new ATOM 129 N PHE A 10 -3.414 -1.135 -6.368 1.00 0.00 N ATOM 130 CA PHE A 10 -4.209 -0.021 -5.789 1.00 0.00 C ATOM 131 C PHE A 10 -3.966 1.307 -6.517 1.00 0.00 C ATOM 132 O PHE A 10 -2.931 1.479 -7.133 1.00 0.00 O ATOM 133 CB PHE A 10 -3.793 0.008 -4.344 1.00 0.00 C ATOM 134 CG PHE A 10 -4.066 -1.371 -3.697 1.00 0.00 C ATOM 135 CD1 PHE A 10 -5.340 -1.909 -3.703 1.00 0.00 C ATOM 136 CD2 PHE A 10 -3.035 -2.089 -3.119 1.00 0.00 C ATOM 137 CE1 PHE A 10 -5.581 -3.145 -3.143 1.00 0.00 C ATOM 138 CE2 PHE A 10 -3.277 -3.328 -2.558 1.00 0.00 C ATOM 139 CZ PHE A 10 -4.551 -3.854 -2.570 1.00 0.00 C ATOM 0 H PHE A 10 -2.411 -0.949 -6.387 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.283 -0.171 -5.896 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.734 0.255 -4.265 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.342 0.785 -3.813 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.153 -1.356 -4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.036 -1.679 -3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.579 -3.557 -3.154 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.467 -3.885 -2.110 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.740 -4.822 -2.130 1.00 0.00 H new ATOM 149 N THR A 11 -4.927 2.197 -6.422 1.00 0.00 N ATOM 150 CA THR A 11 -4.801 3.530 -7.080 1.00 0.00 C ATOM 151 C THR A 11 -4.647 4.578 -5.985 1.00 0.00 C ATOM 152 O THR A 11 -5.044 4.384 -4.853 1.00 0.00 O ATOM 153 CB THR A 11 -6.071 3.861 -7.908 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.040 2.971 -9.014 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.052 5.312 -8.490 1.00 0.00 C ATOM 0 H THR A 11 -5.798 2.052 -5.912 1.00 0.00 H new ATOM 0 HA THR A 11 -3.942 3.522 -7.751 1.00 0.00 H new ATOM 0 HB THR A 11 -6.951 3.770 -7.271 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.823 3.128 -9.582 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.965 5.488 -9.060 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.990 6.031 -7.673 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.188 5.431 -9.144 1.00 0.00 H new ATOM 163 N CYS A 12 -4.065 5.666 -6.399 1.00 0.00 N ATOM 164 CA CYS A 12 -3.820 6.813 -5.515 1.00 0.00 C ATOM 165 C CYS A 12 -5.107 7.625 -5.482 1.00 0.00 C ATOM 166 O CYS A 12 -5.778 7.828 -6.475 1.00 0.00 O ATOM 167 CB CYS A 12 -2.718 7.643 -6.085 1.00 0.00 C ATOM 168 SG CYS A 12 -2.569 9.280 -5.344 1.00 0.00 S ATOM 0 H CYS A 12 -3.740 5.802 -7.356 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.535 6.492 -4.513 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.775 7.112 -5.958 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.879 7.755 -7.157 1.00 0.00 H new ATOM 173 N GLY A 13 -5.393 8.080 -4.306 1.00 0.00 N ATOM 174 CA GLY A 13 -6.626 8.892 -4.102 1.00 0.00 C ATOM 175 C GLY A 13 -6.384 10.363 -4.420 1.00 0.00 C ATOM 176 O GLY A 13 -7.106 11.216 -3.938 1.00 0.00 O ATOM 0 H GLY A 13 -4.829 7.928 -3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.425 8.508 -4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.962 8.792 -3.070 1.00 0.00 H new ATOM 180 N LYS A 14 -5.376 10.612 -5.223 1.00 0.00 N ATOM 181 CA LYS A 14 -5.045 12.022 -5.608 1.00 0.00 C ATOM 182 C LYS A 14 -4.782 12.265 -7.100 1.00 0.00 C ATOM 183 O LYS A 14 -5.469 13.063 -7.706 1.00 0.00 O ATOM 184 CB LYS A 14 -3.826 12.478 -4.816 1.00 0.00 C ATOM 185 CG LYS A 14 -4.267 12.666 -3.356 1.00 0.00 C ATOM 186 CD LYS A 14 -3.051 12.908 -2.483 1.00 0.00 C ATOM 187 CE LYS A 14 -3.552 13.338 -1.091 1.00 0.00 C ATOM 188 NZ LYS A 14 -2.439 13.345 -0.104 1.00 0.00 N ATOM 0 H LYS A 14 -4.768 9.900 -5.628 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.940 12.598 -5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.027 11.739 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.433 13.411 -5.221 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.955 13.508 -3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.804 11.782 -3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.447 12.004 -2.410 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.416 13.681 -2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.996 14.332 -1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.336 12.658 -0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.801 13.638 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.033 12.390 -0.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.704 14.012 -0.415 1.00 0.00 H new ATOM 202 N CYS A 15 -3.805 11.576 -7.643 1.00 0.00 N ATOM 203 CA CYS A 15 -3.465 11.748 -9.094 1.00 0.00 C ATOM 204 C CYS A 15 -3.978 10.593 -9.965 1.00 0.00 C ATOM 205 O CYS A 15 -3.632 10.478 -11.122 1.00 0.00 O ATOM 206 CB CYS A 15 -1.942 11.883 -9.179 1.00 0.00 C ATOM 207 SG CYS A 15 -0.921 10.584 -8.440 1.00 0.00 S ATOM 0 H CYS A 15 -3.227 10.900 -7.143 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.960 12.636 -9.487 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.673 11.957 -10.233 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.666 12.828 -8.712 1.00 0.00 H new ATOM 212 N LYS A 16 -4.810 9.804 -9.343 1.00 0.00 N ATOM 213 CA LYS A 16 -5.492 8.608 -9.861 1.00 0.00 C ATOM 214 C LYS A 16 -4.600 7.696 -10.736 1.00 0.00 C ATOM 215 O LYS A 16 -4.949 7.379 -11.857 1.00 0.00 O ATOM 216 CB LYS A 16 -6.710 9.162 -10.594 1.00 0.00 C ATOM 217 CG LYS A 16 -6.407 9.842 -11.973 1.00 0.00 C ATOM 218 CD LYS A 16 -7.643 9.801 -12.892 1.00 0.00 C ATOM 219 CE LYS A 16 -8.155 8.345 -13.069 1.00 0.00 C ATOM 220 NZ LYS A 16 -9.044 8.245 -14.262 1.00 0.00 N ATOM 0 H LYS A 16 -5.063 9.982 -8.371 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.772 7.928 -9.057 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.418 8.349 -10.756 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.203 9.889 -9.949 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.102 10.876 -11.813 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.572 9.335 -12.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.435 10.420 -12.471 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.392 10.223 -13.865 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.309 7.667 -13.181 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.698 8.033 -12.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.377 7.265 -14.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.861 8.877 -14.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.515 8.522 -15.113 1.00 0.00 H new ATOM 234 N LYS A 17 -3.469 7.274 -10.204 1.00 0.00 N ATOM 235 CA LYS A 17 -2.560 6.406 -10.992 1.00 0.00 C ATOM 236 C LYS A 17 -2.377 5.104 -10.222 1.00 0.00 C ATOM 237 O LYS A 17 -2.686 5.038 -9.048 1.00 0.00 O ATOM 238 CB LYS A 17 -1.224 7.160 -11.171 1.00 0.00 C ATOM 239 CG LYS A 17 -1.514 8.642 -11.603 1.00 0.00 C ATOM 240 CD LYS A 17 -0.481 9.130 -12.650 1.00 0.00 C ATOM 241 CE LYS A 17 0.914 9.262 -12.008 1.00 0.00 C ATOM 242 NZ LYS A 17 1.902 9.690 -13.039 1.00 0.00 N ATOM 0 H LYS A 17 -3.148 7.498 -9.262 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.959 6.171 -11.979 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.658 7.145 -10.240 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.612 6.663 -11.924 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.519 8.713 -12.019 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.484 9.292 -10.728 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.440 8.429 -13.484 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.793 10.092 -13.057 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.884 9.988 -11.195 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.217 8.309 -11.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.853 9.713 -12.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.889 9.018 -13.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.654 10.639 -13.385 1.00 0.00 H new ATOM 256 N LYS A 18 -1.878 4.135 -10.937 1.00 0.00 N ATOM 257 CA LYS A 18 -1.626 2.779 -10.363 1.00 0.00 C ATOM 258 C LYS A 18 -0.132 2.431 -10.368 1.00 0.00 C ATOM 259 O LYS A 18 0.274 1.348 -10.747 1.00 0.00 O ATOM 260 CB LYS A 18 -2.458 1.770 -11.197 1.00 0.00 C ATOM 261 CG LYS A 18 -3.948 1.918 -10.823 1.00 0.00 C ATOM 262 CD LYS A 18 -4.866 1.195 -11.829 1.00 0.00 C ATOM 263 CE LYS A 18 -4.475 -0.286 -12.017 1.00 0.00 C ATOM 264 NZ LYS A 18 -4.414 -1.006 -10.709 1.00 0.00 N ATOM 0 H LYS A 18 -1.627 4.227 -11.921 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.930 2.745 -9.317 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.317 1.955 -12.262 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.120 0.752 -11.003 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.114 1.514 -9.824 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.210 2.975 -10.787 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.898 1.255 -11.484 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.821 1.706 -12.791 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.199 -0.775 -12.669 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.506 -0.348 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.317 -2.027 -10.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.596 -0.667 -10.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.287 -0.826 -10.173 1.00 0.00 H new ATOM 278 N ASN A 19 0.650 3.388 -9.930 1.00 0.00 N ATOM 279 CA ASN A 19 2.131 3.211 -9.858 1.00 0.00 C ATOM 280 C ASN A 19 2.394 3.494 -8.392 1.00 0.00 C ATOM 281 O ASN A 19 3.008 4.464 -7.994 1.00 0.00 O ATOM 282 CB ASN A 19 2.843 4.221 -10.765 1.00 0.00 C ATOM 283 CG ASN A 19 4.364 3.971 -10.684 1.00 0.00 C ATOM 284 OD1 ASN A 19 4.848 2.910 -11.025 1.00 0.00 O ATOM 285 ND2 ASN A 19 5.157 4.907 -10.241 1.00 0.00 N ATOM 0 H ASN A 19 0.317 4.299 -9.615 1.00 0.00 H new ATOM 0 HA ASN A 19 2.489 2.236 -10.189 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.497 4.116 -11.793 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.610 5.239 -10.453 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.162 4.740 -10.186 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.772 5.806 -9.949 1.00 0.00 H new ATOM 292 N CYS A 20 1.848 2.560 -7.667 1.00 0.00 N ATOM 293 CA CYS A 20 1.897 2.502 -6.187 1.00 0.00 C ATOM 294 C CYS A 20 2.594 1.187 -5.796 1.00 0.00 C ATOM 295 O CYS A 20 2.579 0.215 -6.531 1.00 0.00 O ATOM 296 CB CYS A 20 0.464 2.525 -5.653 1.00 0.00 C ATOM 297 SG CYS A 20 -0.492 4.018 -6.010 1.00 0.00 S ATOM 0 H CYS A 20 1.334 1.781 -8.078 1.00 0.00 H new ATOM 0 HA CYS A 20 2.443 3.348 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.070 1.669 -6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.498 2.389 -4.572 1.00 0.00 H new ATOM 0 HG CYS A 20 -1.741 3.815 -5.713 1.00 0.00 H new ATOM 303 N THR A 21 3.178 1.230 -4.632 1.00 0.00 N ATOM 304 CA THR A 21 3.914 0.060 -4.035 1.00 0.00 C ATOM 305 C THR A 21 3.233 -0.287 -2.734 1.00 0.00 C ATOM 306 O THR A 21 2.665 0.580 -2.098 1.00 0.00 O ATOM 307 CB THR A 21 5.374 0.380 -3.657 1.00 0.00 C ATOM 308 OG1 THR A 21 5.343 1.668 -3.058 1.00 0.00 O ATOM 309 CG2 THR A 21 6.325 0.460 -4.835 1.00 0.00 C ATOM 0 H THR A 21 3.179 2.060 -4.039 1.00 0.00 H new ATOM 0 HA THR A 21 3.907 -0.733 -4.782 1.00 0.00 H new ATOM 0 HB THR A 21 5.739 -0.423 -3.016 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.231 1.887 -2.707 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.329 0.689 -4.477 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.336 -0.495 -5.360 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.995 1.244 -5.516 1.00 0.00 H new ATOM 317 N TYR A 22 3.318 -1.540 -2.376 1.00 0.00 N ATOM 318 CA TYR A 22 2.685 -1.964 -1.105 1.00 0.00 C ATOM 319 C TYR A 22 3.699 -2.743 -0.270 1.00 0.00 C ATOM 320 O TYR A 22 4.546 -3.464 -0.760 1.00 0.00 O ATOM 321 CB TYR A 22 1.388 -2.797 -1.442 1.00 0.00 C ATOM 322 CG TYR A 22 1.552 -4.177 -2.116 1.00 0.00 C ATOM 323 CD1 TYR A 22 2.614 -4.542 -2.924 1.00 0.00 C ATOM 324 CD2 TYR A 22 0.552 -5.105 -1.904 1.00 0.00 C ATOM 325 CE1 TYR A 22 2.681 -5.790 -3.500 1.00 0.00 C ATOM 326 CE2 TYR A 22 0.612 -6.346 -2.478 1.00 0.00 C ATOM 327 CZ TYR A 22 1.672 -6.703 -3.278 1.00 0.00 C ATOM 328 OH TYR A 22 1.705 -7.955 -3.849 1.00 0.00 O ATOM 0 H TYR A 22 3.791 -2.274 -2.902 1.00 0.00 H new ATOM 0 HA TYR A 22 2.378 -1.106 -0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.839 -2.946 -0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.760 -2.185 -2.089 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.407 -3.832 -3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.289 -4.848 -1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.522 -6.054 -4.124 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.184 -7.054 -2.300 1.00 0.00 H new ATOM 0 HH TYR A 22 2.050 -7.888 -4.764 1.00 0.00 H new ATOM 338 N THR A 23 3.532 -2.525 1.002 1.00 0.00 N ATOM 339 CA THR A 23 4.362 -3.131 2.074 1.00 0.00 C ATOM 340 C THR A 23 3.419 -4.088 2.797 1.00 0.00 C ATOM 341 O THR A 23 2.292 -3.752 3.096 1.00 0.00 O ATOM 342 CB THR A 23 4.856 -1.983 2.974 1.00 0.00 C ATOM 343 OG1 THR A 23 5.774 -1.243 2.173 1.00 0.00 O ATOM 344 CG2 THR A 23 5.683 -2.488 4.160 1.00 0.00 C ATOM 0 H THR A 23 2.803 -1.909 1.361 1.00 0.00 H new ATOM 0 HA THR A 23 5.243 -3.672 1.728 1.00 0.00 H new ATOM 0 HB THR A 23 3.994 -1.428 3.345 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.127 -0.490 2.691 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.008 -1.641 4.764 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.075 -3.156 4.770 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.556 -3.027 3.792 1.00 0.00 H new ATOM 352 N GLN A 24 3.951 -5.248 3.041 1.00 0.00 N ATOM 353 CA GLN A 24 3.249 -6.372 3.725 1.00 0.00 C ATOM 354 C GLN A 24 4.091 -6.604 4.969 1.00 0.00 C ATOM 355 O GLN A 24 5.137 -7.222 4.887 1.00 0.00 O ATOM 356 CB GLN A 24 3.257 -7.525 2.660 1.00 0.00 C ATOM 357 CG GLN A 24 2.781 -6.981 1.238 1.00 0.00 C ATOM 358 CD GLN A 24 1.286 -6.703 1.318 1.00 0.00 C ATOM 359 OE1 GLN A 24 0.847 -5.888 2.097 1.00 0.00 O ATOM 360 NE2 GLN A 24 0.456 -7.346 0.547 1.00 0.00 N ATOM 0 H GLN A 24 4.909 -5.478 2.776 1.00 0.00 H new ATOM 0 HA GLN A 24 2.216 -6.238 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.260 -7.944 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.600 -8.332 2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.324 -6.073 0.976 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.991 -7.714 0.459 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.807 -8.037 -0.116 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.545 -7.159 0.606 1.00 0.00 H new ATOM 369 N VAL A 25 3.616 -6.103 6.087 1.00 0.00 N ATOM 370 CA VAL A 25 4.409 -6.285 7.339 1.00 0.00 C ATOM 371 C VAL A 25 3.522 -6.401 8.564 1.00 0.00 C ATOM 372 O VAL A 25 2.308 -6.385 8.471 1.00 0.00 O ATOM 373 CB VAL A 25 5.440 -5.070 7.413 1.00 0.00 C ATOM 374 CG1 VAL A 25 5.148 -3.972 8.488 1.00 0.00 C ATOM 375 CG2 VAL A 25 6.862 -5.636 7.650 1.00 0.00 C ATOM 0 H VAL A 25 2.739 -5.591 6.184 1.00 0.00 H new ATOM 0 HA VAL A 25 4.957 -7.227 7.321 1.00 0.00 H new ATOM 0 HB VAL A 25 5.337 -4.558 6.456 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.918 -3.202 8.440 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.173 -3.524 8.295 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.149 -4.424 9.480 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.577 -4.815 7.702 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.880 -6.193 8.587 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.131 -6.299 6.828 1.00 0.00 H new ATOM 385 N GLN A 26 4.222 -6.507 9.665 1.00 0.00 N ATOM 386 CA GLN A 26 3.640 -6.652 11.027 1.00 0.00 C ATOM 387 C GLN A 26 2.470 -7.617 10.902 1.00 0.00 C ATOM 388 O GLN A 26 1.313 -7.247 10.825 1.00 0.00 O ATOM 389 CB GLN A 26 3.141 -5.268 11.619 1.00 0.00 C ATOM 390 CG GLN A 26 3.702 -5.171 13.089 1.00 0.00 C ATOM 391 CD GLN A 26 2.794 -4.390 14.054 1.00 0.00 C ATOM 392 OE1 GLN A 26 2.542 -4.911 15.231 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.320 -3.313 13.754 1.00 0.00 N flip ATOM 0 H GLN A 26 5.242 -6.497 9.667 1.00 0.00 H new ATOM 0 HA GLN A 26 4.402 -7.022 11.713 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.500 -4.436 11.013 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.052 -5.217 11.617 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.848 -6.178 13.479 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.682 -4.695 13.062 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.515 -2.907 12.839 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.727 -2.814 14.417 1.00 0.00 H new ATOM 402 N THR A 27 2.866 -8.861 10.876 1.00 0.00 N ATOM 403 CA THR A 27 1.888 -9.966 10.749 1.00 0.00 C ATOM 404 C THR A 27 2.007 -10.866 11.998 1.00 0.00 C ATOM 405 O THR A 27 3.037 -11.432 12.308 1.00 0.00 O ATOM 406 CB THR A 27 2.220 -10.647 9.395 1.00 0.00 C ATOM 407 OG1 THR A 27 3.468 -11.308 9.558 1.00 0.00 O ATOM 408 CG2 THR A 27 2.560 -9.552 8.280 1.00 0.00 C ATOM 0 H THR A 27 3.840 -9.157 10.939 1.00 0.00 H new ATOM 0 HA THR A 27 0.841 -9.663 10.725 1.00 0.00 H new ATOM 0 HB THR A 27 1.378 -11.280 9.116 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.667 -11.401 10.513 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.790 -10.051 7.338 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.702 -8.894 8.142 1.00 0.00 H new ATOM 0 HG23 THR A 27 3.420 -8.964 8.598 1.00 0.00 H new ATOM 416 N ARG A 28 0.869 -10.911 12.641 1.00 0.00 N ATOM 417 CA ARG A 28 0.534 -11.647 13.921 1.00 0.00 C ATOM 418 C ARG A 28 0.327 -10.389 14.783 1.00 0.00 C ATOM 419 O ARG A 28 -0.700 -10.147 15.386 1.00 0.00 O ATOM 420 CB ARG A 28 1.718 -12.493 14.534 1.00 0.00 C ATOM 421 CG ARG A 28 1.122 -13.208 15.770 1.00 0.00 C ATOM 422 CD ARG A 28 2.118 -14.195 16.428 1.00 0.00 C ATOM 423 NE ARG A 28 1.329 -15.125 17.302 1.00 0.00 N ATOM 424 CZ ARG A 28 1.656 -15.316 18.554 1.00 0.00 C ATOM 425 NH1 ARG A 28 2.773 -15.932 18.829 1.00 0.00 N ATOM 426 NH2 ARG A 28 0.849 -14.888 19.484 1.00 0.00 N ATOM 0 H ARG A 28 0.058 -10.405 12.287 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.266 -12.381 13.823 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.100 -13.213 13.811 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.553 -11.852 14.817 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.817 -12.462 16.504 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.223 -13.749 15.473 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.661 -14.755 15.666 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.860 -13.655 17.016 1.00 0.00 H new ATOM 0 HE ARG A 28 0.524 -15.617 16.913 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.376 -16.256 18.073 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.043 -16.089 19.800 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.018 -14.415 19.229 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.084 -15.026 20.467 1.00 0.00 H new ATOM 440 N SER A 29 1.402 -9.645 14.759 1.00 0.00 N ATOM 441 CA SER A 29 1.585 -8.339 15.450 1.00 0.00 C ATOM 442 C SER A 29 1.327 -8.133 16.928 1.00 0.00 C ATOM 443 O SER A 29 0.844 -8.976 17.658 1.00 0.00 O ATOM 444 CB SER A 29 0.741 -7.333 14.696 1.00 0.00 C ATOM 445 OG SER A 29 1.277 -7.329 13.384 1.00 0.00 O ATOM 0 H SER A 29 2.233 -9.924 14.237 1.00 0.00 H new ATOM 0 HA SER A 29 2.670 -8.241 15.432 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.311 -7.620 14.694 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.801 -6.345 15.152 1.00 0.00 H new ATOM 0 HG SER A 29 0.659 -6.867 12.780 1.00 0.00 H new ATOM 451 N ALA A 30 1.707 -6.921 17.255 1.00 0.00 N ATOM 452 CA ALA A 30 1.603 -6.363 18.618 1.00 0.00 C ATOM 453 C ALA A 30 0.525 -5.275 18.703 1.00 0.00 C ATOM 454 O ALA A 30 0.810 -4.176 19.137 1.00 0.00 O ATOM 455 CB ALA A 30 2.997 -5.819 18.989 1.00 0.00 C ATOM 0 H ALA A 30 2.107 -6.268 16.581 1.00 0.00 H new ATOM 0 HA ALA A 30 1.297 -7.134 19.325 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.967 -5.395 19.993 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.724 -6.631 18.959 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.287 -5.046 18.277 1.00 0.00 H new ATOM 461 N ASP A 31 -0.658 -5.663 18.274 1.00 0.00 N ATOM 462 CA ASP A 31 -1.931 -4.856 18.226 1.00 0.00 C ATOM 463 C ASP A 31 -2.456 -4.668 16.805 1.00 0.00 C ATOM 464 O ASP A 31 -3.648 -4.527 16.611 1.00 0.00 O ATOM 465 CB ASP A 31 -1.766 -3.440 18.781 1.00 0.00 C ATOM 466 CG ASP A 31 -1.525 -3.383 20.308 1.00 0.00 C ATOM 467 OD1 ASP A 31 -1.532 -4.424 20.946 1.00 0.00 O ATOM 468 OD2 ASP A 31 -1.346 -2.262 20.752 1.00 0.00 O ATOM 0 H ASP A 31 -0.801 -6.608 17.919 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.622 -5.439 18.835 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.930 -2.958 18.274 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.659 -2.862 18.543 1.00 0.00 H new ATOM 473 N GLU A 32 -1.551 -4.671 15.863 1.00 0.00 N ATOM 474 CA GLU A 32 -1.952 -4.479 14.430 1.00 0.00 C ATOM 475 C GLU A 32 -1.544 -5.662 13.513 1.00 0.00 C ATOM 476 O GLU A 32 -0.532 -5.576 12.846 1.00 0.00 O ATOM 477 CB GLU A 32 -1.305 -3.143 13.957 1.00 0.00 C ATOM 478 CG GLU A 32 -2.094 -2.542 12.764 1.00 0.00 C ATOM 479 CD GLU A 32 -2.156 -3.527 11.585 1.00 0.00 C ATOM 480 OE1 GLU A 32 -1.142 -3.672 10.921 1.00 0.00 O ATOM 481 OE2 GLU A 32 -3.226 -4.090 11.420 1.00 0.00 O ATOM 0 H GLU A 32 -0.551 -4.798 16.019 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.039 -4.441 14.361 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.286 -2.431 14.782 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.270 -3.319 13.663 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.105 -2.289 13.084 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.621 -1.615 12.442 1.00 0.00 H new ATOM 488 N PRO A 33 -2.320 -6.729 13.494 1.00 0.00 N ATOM 489 CA PRO A 33 -2.038 -7.943 12.661 1.00 0.00 C ATOM 490 C PRO A 33 -1.784 -7.645 11.176 1.00 0.00 C ATOM 491 O PRO A 33 -2.054 -6.558 10.704 1.00 0.00 O ATOM 492 CB PRO A 33 -3.263 -8.838 12.892 1.00 0.00 C ATOM 493 CG PRO A 33 -4.360 -7.829 13.319 1.00 0.00 C ATOM 494 CD PRO A 33 -3.596 -6.892 14.253 1.00 0.00 C ATOM 0 HA PRO A 33 -1.105 -8.421 12.957 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.543 -9.379 11.988 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.078 -9.583 13.665 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.779 -7.298 12.464 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -5.190 -8.321 13.826 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.113 -5.944 14.403 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.438 -7.328 15.239 1.00 0.00 H new ATOM 502 N MET A 34 -1.259 -8.647 10.511 1.00 0.00 N ATOM 503 CA MET A 34 -0.925 -8.589 9.047 1.00 0.00 C ATOM 504 C MET A 34 -1.773 -7.610 8.242 1.00 0.00 C ATOM 505 O MET A 34 -2.965 -7.811 8.114 1.00 0.00 O ATOM 506 CB MET A 34 -1.069 -10.007 8.439 1.00 0.00 C ATOM 507 CG MET A 34 -0.603 -9.984 6.957 1.00 0.00 C ATOM 508 SD MET A 34 -0.382 -11.569 6.105 1.00 0.00 S ATOM 509 CE MET A 34 -2.110 -12.099 6.043 1.00 0.00 C ATOM 0 H MET A 34 -1.038 -9.544 10.943 1.00 0.00 H new ATOM 0 HA MET A 34 0.100 -8.222 8.984 1.00 0.00 H new ATOM 0 HB2 MET A 34 -0.473 -10.721 9.008 1.00 0.00 H new ATOM 0 HB3 MET A 34 -2.106 -10.337 8.500 1.00 0.00 H new ATOM 0 HG2 MET A 34 -1.326 -9.399 6.389 1.00 0.00 H new ATOM 0 HG3 MET A 34 0.345 -9.448 6.914 1.00 0.00 H new ATOM 0 HE1 MET A 34 -2.176 -13.067 5.547 1.00 0.00 H new ATOM 0 HE2 MET A 34 -2.501 -12.183 7.057 1.00 0.00 H new ATOM 0 HE3 MET A 34 -2.696 -11.366 5.487 1.00 0.00 H new ATOM 519 N THR A 35 -1.138 -6.583 7.730 1.00 0.00 N ATOM 520 CA THR A 35 -1.905 -5.582 6.927 1.00 0.00 C ATOM 521 C THR A 35 -1.065 -5.137 5.736 1.00 0.00 C ATOM 522 O THR A 35 0.145 -5.286 5.707 1.00 0.00 O ATOM 523 CB THR A 35 -2.285 -4.383 7.866 1.00 0.00 C ATOM 524 OG1 THR A 35 -3.199 -4.928 8.807 1.00 0.00 O ATOM 525 CG2 THR A 35 -3.120 -3.285 7.170 1.00 0.00 C ATOM 0 H THR A 35 -0.140 -6.397 7.831 1.00 0.00 H new ATOM 0 HA THR A 35 -2.824 -6.014 6.531 1.00 0.00 H new ATOM 0 HB THR A 35 -1.358 -3.953 8.246 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.706 -5.429 9.490 1.00 0.00 H new ATOM 0 HG21 THR A 35 -3.343 -2.491 7.883 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.555 -2.874 6.334 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.052 -3.715 6.802 1.00 0.00 H new ATOM 533 N THR A 36 -1.787 -4.591 4.796 1.00 0.00 N ATOM 534 CA THR A 36 -1.192 -4.086 3.537 1.00 0.00 C ATOM 535 C THR A 36 -1.206 -2.571 3.599 1.00 0.00 C ATOM 536 O THR A 36 -2.246 -1.973 3.758 1.00 0.00 O ATOM 537 CB THR A 36 -2.045 -4.603 2.359 1.00 0.00 C ATOM 538 OG1 THR A 36 -1.869 -6.013 2.367 1.00 0.00 O ATOM 539 CG2 THR A 36 -1.508 -4.140 0.997 1.00 0.00 C ATOM 0 H THR A 36 -2.798 -4.473 4.856 1.00 0.00 H new ATOM 0 HA THR A 36 -0.167 -4.430 3.401 1.00 0.00 H new ATOM 0 HB THR A 36 -3.069 -4.248 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.913 -6.223 2.404 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.144 -4.531 0.203 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.507 -3.051 0.958 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.491 -4.509 0.862 1.00 0.00 H new ATOM 547 N PHE A 37 -0.043 -2.001 3.474 1.00 0.00 N ATOM 548 CA PHE A 37 0.129 -0.539 3.507 1.00 0.00 C ATOM 549 C PHE A 37 0.448 -0.232 2.041 1.00 0.00 C ATOM 550 O PHE A 37 1.260 -0.919 1.464 1.00 0.00 O ATOM 551 CB PHE A 37 1.286 -0.281 4.455 1.00 0.00 C ATOM 552 CG PHE A 37 1.273 -1.283 5.648 1.00 0.00 C ATOM 553 CD1 PHE A 37 0.342 -1.226 6.676 1.00 0.00 C ATOM 554 CD2 PHE A 37 2.234 -2.281 5.682 1.00 0.00 C ATOM 555 CE1 PHE A 37 0.393 -2.158 7.708 1.00 0.00 C ATOM 556 CE2 PHE A 37 2.277 -3.202 6.704 1.00 0.00 C ATOM 557 CZ PHE A 37 1.365 -3.150 7.720 1.00 0.00 C ATOM 0 H PHE A 37 0.827 -2.518 3.345 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.706 0.070 3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.228 -0.368 3.914 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.228 0.740 4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.420 -0.460 6.675 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.965 -2.337 4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.331 -2.109 8.508 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.036 -3.970 6.703 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.400 -3.872 8.523 1.00 0.00 H new ATOM 567 N VAL A 38 -0.172 0.768 1.475 1.00 0.00 N ATOM 568 CA VAL A 38 0.059 1.134 0.048 1.00 0.00 C ATOM 569 C VAL A 38 0.394 2.616 0.006 1.00 0.00 C ATOM 570 O VAL A 38 -0.318 3.418 0.578 1.00 0.00 O ATOM 571 CB VAL A 38 -1.233 0.862 -0.758 1.00 0.00 C ATOM 572 CG1 VAL A 38 -0.971 0.871 -2.284 1.00 0.00 C ATOM 573 CG2 VAL A 38 -1.878 -0.469 -0.336 1.00 0.00 C ATOM 0 H VAL A 38 -0.847 1.362 1.956 1.00 0.00 H new ATOM 0 HA VAL A 38 0.872 0.549 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.926 1.672 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.903 0.676 -2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.582 1.845 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.244 0.098 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.784 -0.635 -0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.178 -1.285 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.130 -0.431 0.724 1.00 0.00 H new ATOM 583 N VAL A 39 1.465 2.918 -0.671 1.00 0.00 N ATOM 584 CA VAL A 39 1.912 4.330 -0.804 1.00 0.00 C ATOM 585 C VAL A 39 2.108 4.591 -2.296 1.00 0.00 C ATOM 586 O VAL A 39 2.612 3.765 -3.036 1.00 0.00 O ATOM 587 CB VAL A 39 3.244 4.535 -0.015 1.00 0.00 C ATOM 588 CG1 VAL A 39 3.745 5.998 -0.176 1.00 0.00 C ATOM 589 CG2 VAL A 39 2.990 4.266 1.486 1.00 0.00 C ATOM 0 H VAL A 39 2.058 2.236 -1.144 1.00 0.00 H new ATOM 0 HA VAL A 39 1.180 5.026 -0.393 1.00 0.00 H new ATOM 0 HB VAL A 39 3.995 3.848 -0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.674 6.128 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.920 6.209 -1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.992 6.685 0.211 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.916 4.407 2.043 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.234 4.958 1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.640 3.242 1.618 1.00 0.00 H new ATOM 599 N CYS A 40 1.680 5.764 -2.659 1.00 0.00 N ATOM 600 CA CYS A 40 1.771 6.240 -4.067 1.00 0.00 C ATOM 601 C CYS A 40 3.062 6.989 -4.333 1.00 0.00 C ATOM 602 O CYS A 40 3.228 8.156 -4.040 1.00 0.00 O ATOM 603 CB CYS A 40 0.619 7.162 -4.365 1.00 0.00 C ATOM 604 SG CYS A 40 0.777 8.176 -5.853 1.00 0.00 S ATOM 0 H CYS A 40 1.257 6.435 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 40 1.743 5.359 -4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.287 6.562 -4.453 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.480 7.825 -3.511 1.00 0.00 H new ATOM 610 N ASN A 41 3.942 6.226 -4.898 1.00 0.00 N ATOM 611 CA ASN A 41 5.304 6.663 -5.292 1.00 0.00 C ATOM 612 C ASN A 41 5.253 7.949 -6.134 1.00 0.00 C ATOM 613 O ASN A 41 6.224 8.673 -6.232 1.00 0.00 O ATOM 614 CB ASN A 41 5.922 5.570 -6.124 1.00 0.00 C ATOM 615 CG ASN A 41 5.598 4.194 -5.562 1.00 0.00 C ATOM 616 OD1 ASN A 41 4.884 3.426 -6.332 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 5.972 3.828 -4.466 1.00 0.00 N flip ATOM 0 H ASN A 41 3.758 5.247 -5.118 1.00 0.00 H new ATOM 0 HA ASN A 41 5.887 6.861 -4.393 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.558 5.641 -7.149 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.003 5.705 -6.160 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.531 4.451 -3.883 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.727 2.897 -4.128 1.00 0.00 H new ATOM 624 N GLU A 42 4.098 8.171 -6.710 1.00 0.00 N ATOM 625 CA GLU A 42 3.859 9.349 -7.582 1.00 0.00 C ATOM 626 C GLU A 42 3.599 10.729 -7.009 1.00 0.00 C ATOM 627 O GLU A 42 4.292 11.655 -7.385 1.00 0.00 O ATOM 628 CB GLU A 42 2.721 8.902 -8.499 1.00 0.00 C ATOM 629 CG GLU A 42 3.216 7.707 -9.376 1.00 0.00 C ATOM 630 CD GLU A 42 3.852 8.150 -10.720 1.00 0.00 C ATOM 631 OE1 GLU A 42 4.038 9.339 -10.932 1.00 0.00 O ATOM 632 OE2 GLU A 42 4.128 7.243 -11.484 1.00 0.00 O ATOM 0 H GLU A 42 3.288 7.560 -6.604 1.00 0.00 H new ATOM 0 HA GLU A 42 4.819 9.573 -8.046 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.856 8.602 -7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.402 9.729 -9.134 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.947 7.129 -8.810 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.375 7.044 -9.582 1.00 0.00 H new ATOM 639 N CYS A 43 2.644 10.869 -6.141 1.00 0.00 N ATOM 640 CA CYS A 43 2.364 12.211 -5.563 1.00 0.00 C ATOM 641 C CYS A 43 2.651 12.031 -4.084 1.00 0.00 C ATOM 642 O CYS A 43 2.880 12.993 -3.377 1.00 0.00 O ATOM 643 CB CYS A 43 0.904 12.594 -5.775 1.00 0.00 C ATOM 644 SG CYS A 43 -0.280 11.856 -4.631 1.00 0.00 S ATOM 0 H CYS A 43 2.044 10.115 -5.805 1.00 0.00 H new ATOM 0 HA CYS A 43 2.960 13.000 -6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.819 13.678 -5.705 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.620 12.317 -6.790 1.00 0.00 H new ATOM 650 N GLY A 44 2.625 10.782 -3.670 1.00 0.00 N ATOM 651 CA GLY A 44 2.896 10.509 -2.228 1.00 0.00 C ATOM 652 C GLY A 44 1.625 10.577 -1.377 1.00 0.00 C ATOM 653 O GLY A 44 1.454 11.478 -0.579 1.00 0.00 O ATOM 0 H GLY A 44 2.434 9.966 -4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.347 9.522 -2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.621 11.232 -1.853 1.00 0.00 H new ATOM 657 N ASN A 45 0.779 9.607 -1.593 1.00 0.00 N ATOM 658 CA ASN A 45 -0.523 9.469 -0.876 1.00 0.00 C ATOM 659 C ASN A 45 -0.327 8.130 -0.151 1.00 0.00 C ATOM 660 O ASN A 45 0.177 7.217 -0.769 1.00 0.00 O ATOM 661 CB ASN A 45 -1.622 9.400 -1.948 1.00 0.00 C ATOM 662 CG ASN A 45 -3.012 9.700 -1.450 1.00 0.00 C ATOM 663 OD1 ASN A 45 -3.277 9.958 -0.292 1.00 0.00 O ATOM 664 ND2 ASN A 45 -3.929 9.661 -2.369 1.00 0.00 N ATOM 0 H ASN A 45 0.948 8.866 -2.274 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.800 10.270 -0.191 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.377 10.103 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.617 8.403 -2.390 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.902 9.850 -2.127 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.676 9.442 -3.333 1.00 0.00 H new ATOM 671 N ARG A 46 -0.693 8.015 1.096 1.00 0.00 N ATOM 672 CA ARG A 46 -0.501 6.705 1.801 1.00 0.00 C ATOM 673 C ARG A 46 -1.785 6.278 2.507 1.00 0.00 C ATOM 674 O ARG A 46 -2.393 7.043 3.229 1.00 0.00 O ATOM 675 CB ARG A 46 0.662 6.832 2.822 1.00 0.00 C ATOM 676 CG ARG A 46 0.395 7.909 3.905 1.00 0.00 C ATOM 677 CD ARG A 46 1.609 8.033 4.852 1.00 0.00 C ATOM 678 NE ARG A 46 1.858 6.703 5.506 1.00 0.00 N ATOM 679 CZ ARG A 46 3.045 6.148 5.498 1.00 0.00 C ATOM 680 NH1 ARG A 46 3.834 6.282 4.466 1.00 0.00 N ATOM 681 NH2 ARG A 46 3.410 5.461 6.544 1.00 0.00 N ATOM 0 H ARG A 46 -1.112 8.758 1.656 1.00 0.00 H new ATOM 0 HA ARG A 46 -0.252 5.941 1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.822 5.868 3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.581 7.078 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.196 8.870 3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.495 7.646 4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.491 8.349 4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.420 8.795 5.608 1.00 0.00 H new ATOM 0 HE ARG A 46 1.086 6.222 5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.528 6.822 3.657 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.756 5.846 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.778 5.367 7.339 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.328 5.017 6.568 1.00 0.00 H new ATOM 695 N TRP A 47 -2.157 5.050 2.260 1.00 0.00 N ATOM 696 CA TRP A 47 -3.382 4.479 2.872 1.00 0.00 C ATOM 697 C TRP A 47 -3.142 2.988 3.132 1.00 0.00 C ATOM 698 O TRP A 47 -2.169 2.431 2.663 1.00 0.00 O ATOM 699 CB TRP A 47 -4.515 4.754 1.885 1.00 0.00 C ATOM 700 CG TRP A 47 -4.314 3.970 0.582 1.00 0.00 C ATOM 701 CD1 TRP A 47 -4.916 2.778 0.365 1.00 0.00 C ATOM 702 CD2 TRP A 47 -3.567 4.316 -0.503 1.00 0.00 C ATOM 703 NE1 TRP A 47 -4.514 2.460 -0.845 1.00 0.00 N ATOM 704 CE2 TRP A 47 -3.703 3.317 -1.448 1.00 0.00 C ATOM 705 CE3 TRP A 47 -2.760 5.407 -0.794 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -3.054 3.399 -2.661 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -2.111 5.484 -2.010 1.00 0.00 C ATOM 708 CH2 TRP A 47 -2.259 4.482 -2.941 1.00 0.00 C ATOM 0 H TRP A 47 -1.651 4.410 1.648 1.00 0.00 H new ATOM 0 HA TRP A 47 -3.642 4.921 3.834 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -5.469 4.479 2.335 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -4.561 5.821 1.668 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.567 2.224 1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.812 1.596 -1.298 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -2.640 6.197 -0.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -3.171 2.611 -3.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.484 6.335 -2.232 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.750 4.548 -3.891 1.00 0.00 H new ATOM 719 N LYS A 48 -4.027 2.376 3.870 1.00 0.00 N ATOM 720 CA LYS A 48 -3.880 0.914 4.178 1.00 0.00 C ATOM 721 C LYS A 48 -5.127 0.149 3.700 1.00 0.00 C ATOM 722 O LYS A 48 -6.181 0.723 3.503 1.00 0.00 O ATOM 723 CB LYS A 48 -3.684 0.691 5.723 1.00 0.00 C ATOM 724 CG LYS A 48 -2.629 1.662 6.347 1.00 0.00 C ATOM 725 CD LYS A 48 -2.200 1.222 7.784 1.00 0.00 C ATOM 726 CE LYS A 48 -3.234 1.547 8.879 1.00 0.00 C ATOM 727 NZ LYS A 48 -4.448 0.691 8.743 1.00 0.00 N ATOM 0 H LYS A 48 -4.850 2.822 4.277 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.001 0.538 3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.640 0.827 6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.373 -0.339 5.900 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.750 1.703 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.043 2.670 6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.014 0.148 7.783 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.257 1.708 8.034 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.787 1.396 9.862 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.517 2.598 8.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.812 0.452 9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.178 1.206 8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.202 -0.183 8.236 1.00 0.00 H new ATOM 741 N PHE A 49 -4.903 -1.130 3.544 1.00 0.00 N ATOM 742 CA PHE A 49 -5.887 -2.166 3.092 1.00 0.00 C ATOM 743 C PHE A 49 -7.324 -1.686 2.820 1.00 0.00 C ATOM 744 O PHE A 49 -7.759 -1.720 1.684 1.00 0.00 O ATOM 745 CB PHE A 49 -5.841 -3.282 4.179 1.00 0.00 C ATOM 746 CG PHE A 49 -7.021 -4.266 4.050 1.00 0.00 C ATOM 747 CD1 PHE A 49 -7.066 -5.212 3.043 1.00 0.00 C ATOM 748 CD2 PHE A 49 -8.064 -4.197 4.955 1.00 0.00 C ATOM 749 CE1 PHE A 49 -8.138 -6.079 2.947 1.00 0.00 C ATOM 750 CE2 PHE A 49 -9.134 -5.058 4.858 1.00 0.00 C ATOM 751 CZ PHE A 49 -9.172 -6.001 3.854 1.00 0.00 C ATOM 0 H PHE A 49 -3.985 -1.533 3.732 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.589 -2.512 2.102 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.902 -3.830 4.096 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.857 -2.825 5.168 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -6.259 -5.274 2.328 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.039 -3.461 5.745 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -8.165 -6.818 2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.944 -4.994 5.569 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.011 -6.677 3.778 1.00 0.00 H new ATOM 761 N CYS A 50 -7.980 -1.264 3.872 1.00 0.00 N ATOM 762 CA CYS A 50 -9.396 -0.751 3.850 1.00 0.00 C ATOM 763 C CYS A 50 -10.114 -0.788 2.490 1.00 0.00 C ATOM 764 O CYS A 50 -10.608 -1.806 2.048 1.00 0.00 O ATOM 765 CB CYS A 50 -9.393 0.696 4.354 1.00 0.00 C ATOM 766 SG CYS A 50 -11.003 1.499 4.572 1.00 0.00 S ATOM 0 H CYS A 50 -7.567 -1.253 4.805 1.00 0.00 H new ATOM 0 HA CYS A 50 -9.957 -1.435 4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.871 0.720 5.311 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.808 1.296 3.657 1.00 0.00 H new ATOM 0 HG CYS A 50 -10.828 2.713 5.004 1.00 0.00 H new TER 772 CYS A 50 HETATM 773 ZN ZN A 51 -0.676 10.276 -6.179 1.00 0.00 ZN