USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 464 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 20 SER OG : rot 75:sc= 0.172 USER MOD Set 1.2: A 46 LYS NZ :NH3+ -127:sc= 0.166 (180deg=-2.33!) USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.142 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc=-0.00552 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc=-0.00185 (180deg=-0.11) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 150:sc= -1.23 (180deg=-3.72!) USER MOD Single : A 22 TYR OH : rot 60:sc= -0.607 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0107) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -155:sc= 1.19 USER MOD Single : A 36 SER OG : rot -65:sc= 1.02 USER MOD Single : A 41 ASN : amide:sc= -2.44 K(o=-2.4,f=-11!) USER MOD Single : A 43 ASN : amide:sc= 2.87 K(o=2.9,f=-6.3!) USER MOD Single : A 47 THR OG1 : rot 170:sc= 0.538 USER MOD Single : A 54 THR OG1 : rot 77:sc= 0.33 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.027 -7.504 9.182 1.00 1.77 N ATOM 2 CA ALA A 1 8.064 -6.959 8.206 1.00 0.86 C ATOM 3 C ALA A 1 7.731 -8.030 7.165 1.00 1.01 C ATOM 4 O ALA A 1 8.521 -8.959 7.013 1.00 1.88 O ATOM 5 CB ALA A 1 8.620 -5.701 7.532 1.00 1.37 C ATOM 0 H1 ALA A 1 8.565 -7.601 10.109 1.00 1.77 H new ATOM 0 H2 ALA A 1 9.357 -8.436 8.860 1.00 1.77 H new ATOM 0 H3 ALA A 1 9.839 -6.859 9.266 1.00 1.77 H new ATOM 0 HA ALA A 1 7.152 -6.676 8.731 1.00 0.86 H new ATOM 0 HB1 ALA A 1 7.891 -5.319 6.817 1.00 1.37 H new ATOM 0 HB2 ALA A 1 8.820 -4.941 8.288 1.00 1.37 H new ATOM 0 HB3 ALA A 1 9.545 -5.946 7.011 1.00 1.37 H new ATOM 11 N ALA A 2 6.586 -7.914 6.481 1.00 0.60 N ATOM 12 CA ALA A 2 6.123 -8.892 5.493 1.00 0.59 C ATOM 13 C ALA A 2 6.891 -8.768 4.171 1.00 0.61 C ATOM 14 O ALA A 2 7.600 -7.784 3.968 1.00 0.63 O ATOM 15 CB ALA A 2 4.624 -8.697 5.265 1.00 0.67 C ATOM 0 H ALA A 2 5.948 -7.127 6.601 1.00 0.60 H new ATOM 0 HA ALA A 2 6.311 -9.894 5.878 1.00 0.59 H new ATOM 0 HB1 ALA A 2 4.270 -9.421 4.531 1.00 0.67 H new ATOM 0 HB2 ALA A 2 4.091 -8.843 6.205 1.00 0.67 H new ATOM 0 HB3 ALA A 2 4.440 -7.688 4.897 1.00 0.67 H new ATOM 21 N LYS A 3 6.776 -9.745 3.252 1.00 0.79 N ATOM 22 CA LYS A 3 7.693 -9.749 2.106 1.00 0.67 C ATOM 23 C LYS A 3 7.204 -8.666 1.179 1.00 0.62 C ATOM 24 O LYS A 3 7.965 -7.823 0.716 1.00 0.61 O ATOM 25 CB LYS A 3 7.755 -11.082 1.337 1.00 0.83 C ATOM 26 CG LYS A 3 9.112 -11.800 1.468 1.00 0.59 C ATOM 27 CD LYS A 3 9.205 -12.311 2.933 1.00 1.85 C ATOM 28 CE LYS A 3 9.823 -13.710 3.131 1.00 2.63 C ATOM 29 NZ LYS A 3 11.297 -13.720 3.046 1.00 3.26 N ATOM 0 H LYS A 3 6.094 -10.503 3.277 1.00 0.79 H new ATOM 0 HA LYS A 3 8.705 -9.588 2.477 1.00 0.67 H new ATOM 0 HB2 LYS A 3 6.967 -11.741 1.702 1.00 0.83 H new ATOM 0 HB3 LYS A 3 7.551 -10.895 0.283 1.00 0.83 H new ATOM 0 HG2 LYS A 3 9.181 -12.629 0.764 1.00 0.59 H new ATOM 0 HG3 LYS A 3 9.933 -11.120 1.242 1.00 0.59 H new ATOM 0 HD2 LYS A 3 9.790 -11.594 3.509 1.00 1.85 H new ATOM 0 HD3 LYS A 3 8.201 -12.317 3.357 1.00 1.85 H new ATOM 0 HE2 LYS A 3 9.520 -14.098 4.104 1.00 2.63 H new ATOM 0 HE3 LYS A 3 9.419 -14.387 2.378 1.00 2.63 H new ATOM 0 HZ1 LYS A 3 11.646 -14.689 3.188 1.00 3.26 H new ATOM 0 HZ2 LYS A 3 11.593 -13.379 2.109 1.00 3.26 H new ATOM 0 HZ3 LYS A 3 11.691 -13.099 3.781 1.00 3.26 H new ATOM 43 N TYR A 4 5.890 -8.687 0.976 1.00 0.59 N ATOM 44 CA TYR A 4 5.204 -7.696 0.191 1.00 0.55 C ATOM 45 C TYR A 4 5.455 -6.289 0.719 1.00 0.42 C ATOM 46 O TYR A 4 5.305 -5.326 -0.024 1.00 0.45 O ATOM 47 CB TYR A 4 3.719 -8.038 0.117 1.00 0.57 C ATOM 48 CG TYR A 4 2.982 -8.048 1.442 1.00 0.55 C ATOM 49 CD1 TYR A 4 2.660 -6.833 2.069 1.00 0.60 C ATOM 50 CD2 TYR A 4 2.554 -9.262 2.014 1.00 0.63 C ATOM 51 CE1 TYR A 4 1.962 -6.828 3.284 1.00 0.71 C ATOM 52 CE2 TYR A 4 1.799 -9.254 3.201 1.00 0.66 C ATOM 53 CZ TYR A 4 1.505 -8.035 3.837 1.00 0.68 C ATOM 54 OH TYR A 4 0.832 -8.018 5.020 1.00 0.83 O ATOM 0 H TYR A 4 5.276 -9.405 1.361 1.00 0.59 H new ATOM 0 HA TYR A 4 5.603 -7.708 -0.823 1.00 0.55 H new ATOM 0 HB2 TYR A 4 3.232 -7.321 -0.544 1.00 0.57 H new ATOM 0 HB3 TYR A 4 3.613 -9.020 -0.345 1.00 0.57 H new ATOM 0 HD1 TYR A 4 2.952 -5.899 1.613 1.00 0.60 H new ATOM 0 HD2 TYR A 4 2.806 -10.200 1.541 1.00 0.63 H new ATOM 0 HE1 TYR A 4 1.775 -5.895 3.795 1.00 0.71 H new ATOM 0 HE2 TYR A 4 1.446 -10.183 3.623 1.00 0.66 H new ATOM 0 HH TYR A 4 0.582 -8.933 5.267 1.00 0.83 H new ATOM 64 N CYS A 5 5.864 -6.156 1.984 1.00 0.33 N ATOM 65 CA CYS A 5 6.201 -4.865 2.553 1.00 0.29 C ATOM 66 C CYS A 5 7.359 -4.210 1.797 1.00 0.30 C ATOM 67 O CYS A 5 7.467 -2.989 1.790 1.00 0.40 O ATOM 68 CB CYS A 5 6.477 -5.000 4.054 1.00 0.26 C ATOM 69 SG CYS A 5 5.894 -3.577 4.980 1.00 0.69 S ATOM 0 H CYS A 5 5.967 -6.938 2.631 1.00 0.33 H new ATOM 0 HA CYS A 5 5.346 -4.198 2.440 1.00 0.29 H new ATOM 0 HB2 CYS A 5 5.993 -5.901 4.431 1.00 0.26 H new ATOM 0 HB3 CYS A 5 7.548 -5.123 4.215 1.00 0.26 H new ATOM 74 N LYS A 6 8.211 -5.012 1.135 1.00 0.27 N ATOM 75 CA LYS A 6 9.232 -4.500 0.227 1.00 0.28 C ATOM 76 C LYS A 6 8.625 -3.889 -1.046 1.00 0.25 C ATOM 77 O LYS A 6 9.252 -3.025 -1.654 1.00 0.32 O ATOM 78 CB LYS A 6 10.281 -5.572 -0.133 1.00 0.37 C ATOM 79 CG LYS A 6 11.500 -5.563 0.803 1.00 1.11 C ATOM 80 CD LYS A 6 11.200 -6.079 2.218 1.00 2.05 C ATOM 81 CE LYS A 6 11.187 -7.610 2.306 1.00 3.18 C ATOM 82 NZ LYS A 6 12.545 -8.179 2.166 1.00 3.52 N ATOM 0 H LYS A 6 8.205 -6.029 1.219 1.00 0.27 H new ATOM 0 HA LYS A 6 9.742 -3.703 0.767 1.00 0.28 H new ATOM 0 HB2 LYS A 6 9.812 -6.556 -0.100 1.00 0.37 H new ATOM 0 HB3 LYS A 6 10.617 -5.413 -1.158 1.00 0.37 H new ATOM 0 HG2 LYS A 6 12.288 -6.174 0.363 1.00 1.11 H new ATOM 0 HG3 LYS A 6 11.886 -4.546 0.872 1.00 1.11 H new ATOM 0 HD2 LYS A 6 11.947 -5.687 2.908 1.00 2.05 H new ATOM 0 HD3 LYS A 6 10.233 -5.693 2.542 1.00 2.05 H new ATOM 0 HE2 LYS A 6 10.761 -7.916 3.262 1.00 3.18 H new ATOM 0 HE3 LYS A 6 10.541 -8.014 1.526 1.00 3.18 H new ATOM 0 HZ1 LYS A 6 12.532 -9.180 2.447 1.00 3.52 H new ATOM 0 HZ2 LYS A 6 12.854 -8.101 1.176 1.00 3.52 H new ATOM 0 HZ3 LYS A 6 13.205 -7.657 2.777 1.00 3.52 H new ATOM 96 N LEU A 7 7.457 -4.360 -1.496 1.00 0.28 N ATOM 97 CA LEU A 7 6.899 -3.957 -2.779 1.00 0.30 C ATOM 98 C LEU A 7 6.552 -2.460 -2.750 1.00 0.26 C ATOM 99 O LEU A 7 6.020 -1.986 -1.746 1.00 0.27 O ATOM 100 CB LEU A 7 5.649 -4.785 -3.109 1.00 0.36 C ATOM 101 CG LEU A 7 5.897 -6.296 -3.259 1.00 0.41 C ATOM 102 CD1 LEU A 7 4.610 -7.117 -3.153 1.00 0.49 C ATOM 103 CD2 LEU A 7 6.435 -6.619 -4.648 1.00 0.56 C ATOM 0 H LEU A 7 6.880 -5.026 -0.981 1.00 0.28 H new ATOM 0 HA LEU A 7 7.643 -4.136 -3.555 1.00 0.30 H new ATOM 0 HB2 LEU A 7 4.909 -4.629 -2.324 1.00 0.36 H new ATOM 0 HB3 LEU A 7 5.215 -4.409 -4.035 1.00 0.36 H new ATOM 0 HG LEU A 7 6.594 -6.547 -2.460 1.00 0.41 H new ATOM 0 HD11 LEU A 7 4.843 -8.176 -3.266 1.00 0.49 H new ATOM 0 HD12 LEU A 7 4.150 -6.949 -2.179 1.00 0.49 H new ATOM 0 HD13 LEU A 7 3.918 -6.812 -3.938 1.00 0.49 H new ATOM 0 HD21 LEU A 7 6.603 -7.693 -4.732 1.00 0.56 H new ATOM 0 HD22 LEU A 7 5.712 -6.305 -5.400 1.00 0.56 H new ATOM 0 HD23 LEU A 7 7.375 -6.091 -4.806 1.00 0.56 H new ATOM 115 N PRO A 8 6.845 -1.710 -3.826 1.00 0.30 N ATOM 116 CA PRO A 8 6.729 -0.259 -3.851 1.00 0.32 C ATOM 117 C PRO A 8 5.283 0.199 -4.077 1.00 0.29 C ATOM 118 O PRO A 8 4.339 -0.595 -4.047 1.00 0.27 O ATOM 119 CB PRO A 8 7.656 0.167 -4.999 1.00 0.42 C ATOM 120 CG PRO A 8 7.485 -0.977 -5.996 1.00 0.45 C ATOM 121 CD PRO A 8 7.405 -2.196 -5.077 1.00 0.37 C ATOM 0 HA PRO A 8 7.010 0.196 -2.901 1.00 0.32 H new ATOM 0 HB2 PRO A 8 7.361 1.126 -5.426 1.00 0.42 H new ATOM 0 HB3 PRO A 8 8.690 0.269 -4.670 1.00 0.42 H new ATOM 0 HG2 PRO A 8 6.584 -0.861 -6.598 1.00 0.45 H new ATOM 0 HG3 PRO A 8 8.325 -1.043 -6.688 1.00 0.45 H new ATOM 0 HD2 PRO A 8 6.776 -2.973 -5.512 1.00 0.37 H new ATOM 0 HD3 PRO A 8 8.391 -2.634 -4.921 1.00 0.37 H new ATOM 129 N LEU A 9 5.132 1.508 -4.323 1.00 0.33 N ATOM 130 CA LEU A 9 3.853 2.142 -4.597 1.00 0.29 C ATOM 131 C LEU A 9 3.240 1.581 -5.870 1.00 0.35 C ATOM 132 O LEU A 9 3.574 1.983 -6.982 1.00 0.74 O ATOM 133 CB LEU A 9 3.997 3.664 -4.691 1.00 0.27 C ATOM 134 CG LEU A 9 2.650 4.359 -4.971 1.00 0.27 C ATOM 135 CD1 LEU A 9 1.472 3.789 -4.161 1.00 0.37 C ATOM 136 CD2 LEU A 9 2.773 5.864 -4.710 1.00 0.41 C ATOM 0 H LEU A 9 5.916 2.160 -4.335 1.00 0.33 H new ATOM 0 HA LEU A 9 3.184 1.921 -3.765 1.00 0.29 H new ATOM 0 HB2 LEU A 9 4.415 4.046 -3.759 1.00 0.27 H new ATOM 0 HB3 LEU A 9 4.704 3.912 -5.483 1.00 0.27 H new ATOM 0 HG LEU A 9 2.425 4.167 -6.020 1.00 0.27 H new ATOM 0 HD11 LEU A 9 0.561 4.330 -4.414 1.00 0.37 H new ATOM 0 HD12 LEU A 9 1.344 2.733 -4.398 1.00 0.37 H new ATOM 0 HD13 LEU A 9 1.676 3.899 -3.096 1.00 0.37 H new ATOM 0 HD21 LEU A 9 1.817 6.347 -4.910 1.00 0.41 H new ATOM 0 HD22 LEU A 9 3.053 6.031 -3.670 1.00 0.41 H new ATOM 0 HD23 LEU A 9 3.537 6.285 -5.364 1.00 0.41 H new ATOM 148 N ARG A 10 2.313 0.653 -5.680 1.00 0.36 N ATOM 149 CA ARG A 10 1.624 -0.043 -6.734 1.00 0.32 C ATOM 150 C ARG A 10 0.190 0.470 -6.765 1.00 0.31 C ATOM 151 O ARG A 10 -0.696 -0.121 -6.143 1.00 0.38 O ATOM 152 CB ARG A 10 1.734 -1.520 -6.389 1.00 0.38 C ATOM 153 CG ARG A 10 1.232 -2.486 -7.461 1.00 0.44 C ATOM 154 CD ARG A 10 2.003 -2.494 -8.786 1.00 0.68 C ATOM 155 NE ARG A 10 1.469 -1.522 -9.756 1.00 1.95 N ATOM 156 CZ ARG A 10 1.807 -1.491 -11.057 1.00 2.51 C ATOM 157 NH1 ARG A 10 2.689 -2.373 -11.540 1.00 2.12 N ATOM 158 NH2 ARG A 10 1.266 -0.579 -11.874 1.00 4.24 N ATOM 0 H ARG A 10 2.016 0.360 -4.749 1.00 0.36 H new ATOM 0 HA ARG A 10 2.038 0.117 -7.730 1.00 0.32 H new ATOM 0 HB2 ARG A 10 2.779 -1.749 -6.179 1.00 0.38 H new ATOM 0 HB3 ARG A 10 1.177 -1.703 -5.470 1.00 0.38 H new ATOM 0 HG2 ARG A 10 1.252 -3.495 -7.048 1.00 0.44 H new ATOM 0 HG3 ARG A 10 0.190 -2.249 -7.674 1.00 0.44 H new ATOM 0 HD2 ARG A 10 3.052 -2.271 -8.593 1.00 0.68 H new ATOM 0 HD3 ARG A 10 1.964 -3.493 -9.219 1.00 0.68 H new ATOM 0 HE ARG A 10 0.801 -0.829 -9.419 1.00 1.95 H new ATOM 0 HH11 ARG A 10 3.105 -3.069 -10.921 1.00 2.12 H new ATOM 0 HH12 ARG A 10 2.945 -2.350 -12.527 1.00 2.12 H new ATOM 0 HH21 ARG A 10 0.594 0.097 -11.510 1.00 4.24 H new ATOM 0 HH22 ARG A 10 1.526 -0.560 -12.860 1.00 4.24 H new ATOM 172 N ILE A 11 -0.021 1.584 -7.471 1.00 0.31 N ATOM 173 CA ILE A 11 -1.349 2.149 -7.665 1.00 0.32 C ATOM 174 C ILE A 11 -2.159 1.189 -8.535 1.00 0.29 C ATOM 175 O ILE A 11 -3.249 0.787 -8.145 1.00 0.43 O ATOM 176 CB ILE A 11 -1.285 3.576 -8.243 1.00 0.37 C ATOM 177 CG1 ILE A 11 -0.542 4.498 -7.264 1.00 0.55 C ATOM 178 CG2 ILE A 11 -2.721 4.092 -8.448 1.00 0.35 C ATOM 179 CD1 ILE A 11 -0.125 5.831 -7.892 1.00 1.44 C ATOM 0 H ILE A 11 0.725 2.115 -7.921 1.00 0.31 H new ATOM 0 HA ILE A 11 -1.851 2.256 -6.703 1.00 0.32 H new ATOM 0 HB ILE A 11 -0.754 3.566 -9.195 1.00 0.37 H new ATOM 0 HG12 ILE A 11 -1.181 4.693 -6.403 1.00 0.55 H new ATOM 0 HG13 ILE A 11 0.345 3.985 -6.893 1.00 0.55 H new ATOM 0 HG21 ILE A 11 -2.690 5.102 -8.857 1.00 0.35 H new ATOM 0 HG22 ILE A 11 -3.248 3.436 -9.141 1.00 0.35 H new ATOM 0 HG23 ILE A 11 -3.243 4.104 -7.491 1.00 0.35 H new ATOM 0 HD11 ILE A 11 0.395 6.436 -7.149 1.00 1.44 H new ATOM 0 HD12 ILE A 11 0.538 5.644 -8.736 1.00 1.44 H new ATOM 0 HD13 ILE A 11 -1.011 6.363 -8.238 1.00 1.44 H new ATOM 191 N GLY A 12 -1.602 0.786 -9.679 1.00 0.40 N ATOM 192 CA GLY A 12 -2.170 -0.241 -10.548 1.00 0.37 C ATOM 193 C GLY A 12 -2.763 0.375 -11.821 1.00 0.41 C ATOM 194 O GLY A 12 -3.202 1.523 -11.792 1.00 0.61 O ATOM 0 H GLY A 12 -0.727 1.173 -10.032 1.00 0.40 H new ATOM 0 HA2 GLY A 12 -1.398 -0.962 -10.816 1.00 0.37 H new ATOM 0 HA3 GLY A 12 -2.945 -0.788 -10.011 1.00 0.37 H new ATOM 198 N PRO A 13 -2.754 -0.343 -12.956 1.00 0.45 N ATOM 199 CA PRO A 13 -3.107 0.198 -14.262 1.00 0.56 C ATOM 200 C PRO A 13 -4.625 0.180 -14.465 1.00 0.73 C ATOM 201 O PRO A 13 -5.110 -0.206 -15.527 1.00 1.50 O ATOM 202 CB PRO A 13 -2.376 -0.715 -15.253 1.00 0.74 C ATOM 203 CG PRO A 13 -2.474 -2.078 -14.567 1.00 0.82 C ATOM 204 CD PRO A 13 -2.314 -1.718 -13.088 1.00 0.59 C ATOM 0 HA PRO A 13 -2.817 1.241 -14.387 1.00 0.56 H new ATOM 0 HB2 PRO A 13 -2.853 -0.717 -16.233 1.00 0.74 H new ATOM 0 HB3 PRO A 13 -1.341 -0.408 -15.403 1.00 0.74 H new ATOM 0 HG2 PRO A 13 -3.429 -2.564 -14.765 1.00 0.82 H new ATOM 0 HG3 PRO A 13 -1.693 -2.759 -14.905 1.00 0.82 H new ATOM 0 HD2 PRO A 13 -2.910 -2.379 -12.460 1.00 0.59 H new ATOM 0 HD3 PRO A 13 -1.277 -1.827 -12.771 1.00 0.59 H new ATOM 212 N CYS A 14 -5.382 0.598 -13.448 1.00 0.39 N ATOM 213 CA CYS A 14 -6.823 0.773 -13.531 1.00 0.40 C ATOM 214 C CYS A 14 -7.139 2.268 -13.489 1.00 0.53 C ATOM 215 O CYS A 14 -6.293 3.081 -13.126 1.00 0.78 O ATOM 216 CB CYS A 14 -7.515 0.018 -12.392 1.00 0.48 C ATOM 217 SG CYS A 14 -8.436 -1.448 -12.901 1.00 0.86 S ATOM 0 H CYS A 14 -4.999 0.827 -12.531 1.00 0.39 H new ATOM 0 HA CYS A 14 -7.199 0.361 -14.467 1.00 0.40 H new ATOM 0 HB2 CYS A 14 -6.762 -0.279 -11.662 1.00 0.48 H new ATOM 0 HB3 CYS A 14 -8.198 0.700 -11.885 1.00 0.48 H new ATOM 222 N LYS A 15 -8.378 2.623 -13.833 1.00 0.66 N ATOM 223 CA LYS A 15 -8.837 3.999 -13.986 1.00 0.93 C ATOM 224 C LYS A 15 -9.808 4.347 -12.858 1.00 0.85 C ATOM 225 O LYS A 15 -10.902 4.870 -13.074 1.00 1.21 O ATOM 226 CB LYS A 15 -9.428 4.210 -15.385 1.00 1.27 C ATOM 227 CG LYS A 15 -10.569 3.243 -15.740 1.00 2.87 C ATOM 228 CD LYS A 15 -11.345 3.723 -16.976 1.00 3.58 C ATOM 229 CE LYS A 15 -12.256 4.918 -16.644 1.00 4.55 C ATOM 230 NZ LYS A 15 -13.134 5.285 -17.776 1.00 5.72 N ATOM 0 H LYS A 15 -9.110 1.937 -14.018 1.00 0.66 H new ATOM 0 HA LYS A 15 -7.996 4.688 -13.903 1.00 0.93 H new ATOM 0 HB2 LYS A 15 -9.797 5.233 -15.461 1.00 1.27 H new ATOM 0 HB3 LYS A 15 -8.633 4.103 -16.123 1.00 1.27 H new ATOM 0 HG2 LYS A 15 -10.161 2.250 -15.927 1.00 2.87 H new ATOM 0 HG3 LYS A 15 -11.249 3.154 -14.893 1.00 2.87 H new ATOM 0 HD2 LYS A 15 -10.643 4.007 -17.760 1.00 3.58 H new ATOM 0 HD3 LYS A 15 -11.947 2.904 -17.369 1.00 3.58 H new ATOM 0 HE2 LYS A 15 -12.869 4.675 -15.776 1.00 4.55 H new ATOM 0 HE3 LYS A 15 -11.641 5.776 -16.371 1.00 4.55 H new ATOM 0 HZ1 LYS A 15 -13.729 6.094 -17.506 1.00 5.72 H new ATOM 0 HZ2 LYS A 15 -12.551 5.543 -18.598 1.00 5.72 H new ATOM 0 HZ3 LYS A 15 -13.740 4.476 -18.021 1.00 5.72 H new ATOM 244 N ARG A 16 -9.384 4.020 -11.643 1.00 0.51 N ATOM 245 CA ARG A 16 -10.048 4.349 -10.394 1.00 0.46 C ATOM 246 C ARG A 16 -9.017 4.955 -9.448 1.00 0.49 C ATOM 247 O ARG A 16 -7.827 4.981 -9.754 1.00 0.64 O ATOM 248 CB ARG A 16 -10.670 3.082 -9.792 1.00 0.56 C ATOM 249 CG ARG A 16 -12.095 2.808 -10.283 1.00 0.89 C ATOM 250 CD ARG A 16 -13.165 3.384 -9.339 1.00 2.22 C ATOM 251 NE ARG A 16 -13.156 4.857 -9.264 1.00 3.71 N ATOM 252 CZ ARG A 16 -13.737 5.679 -10.154 1.00 5.24 C ATOM 253 NH1 ARG A 16 -14.293 5.175 -11.260 1.00 5.54 N ATOM 254 NH2 ARG A 16 -13.765 6.998 -9.930 1.00 6.96 N ATOM 0 H ARG A 16 -8.524 3.491 -11.498 1.00 0.51 H new ATOM 0 HA ARG A 16 -10.849 5.069 -10.562 1.00 0.46 H new ATOM 0 HB2 ARG A 16 -10.040 2.227 -10.035 1.00 0.56 H new ATOM 0 HB3 ARG A 16 -10.680 3.172 -8.706 1.00 0.56 H new ATOM 0 HG2 ARG A 16 -12.222 3.238 -11.277 1.00 0.89 H new ATOM 0 HG3 ARG A 16 -12.242 1.732 -10.380 1.00 0.89 H new ATOM 0 HD2 ARG A 16 -14.148 3.052 -9.672 1.00 2.22 H new ATOM 0 HD3 ARG A 16 -13.013 2.977 -8.339 1.00 2.22 H new ATOM 0 HE ARG A 16 -12.671 5.285 -8.475 1.00 3.71 H new ATOM 0 HH11 ARG A 16 -14.276 4.169 -11.427 1.00 5.54 H new ATOM 0 HH12 ARG A 16 -14.735 5.797 -11.937 1.00 5.54 H new ATOM 0 HH21 ARG A 16 -13.345 7.380 -9.083 1.00 6.96 H new ATOM 0 HH22 ARG A 16 -14.206 7.621 -10.606 1.00 6.96 H new ATOM 268 N LYS A 17 -9.505 5.453 -8.314 1.00 0.56 N ATOM 269 CA LYS A 17 -8.726 5.969 -7.206 1.00 0.72 C ATOM 270 C LYS A 17 -9.522 5.604 -5.948 1.00 0.58 C ATOM 271 O LYS A 17 -10.700 5.956 -5.876 1.00 0.70 O ATOM 272 CB LYS A 17 -8.557 7.487 -7.352 1.00 1.09 C ATOM 273 CG LYS A 17 -7.555 7.871 -8.452 1.00 2.42 C ATOM 274 CD LYS A 17 -7.328 9.387 -8.614 1.00 2.84 C ATOM 275 CE LYS A 17 -6.444 10.024 -7.527 1.00 3.77 C ATOM 276 NZ LYS A 17 -7.161 10.323 -6.268 1.00 4.01 N ATOM 0 H LYS A 17 -10.509 5.507 -8.141 1.00 0.56 H new ATOM 0 HA LYS A 17 -7.721 5.549 -7.165 1.00 0.72 H new ATOM 0 HB2 LYS A 17 -9.525 7.936 -7.575 1.00 1.09 H new ATOM 0 HB3 LYS A 17 -8.224 7.904 -6.402 1.00 1.09 H new ATOM 0 HG2 LYS A 17 -6.599 7.395 -8.236 1.00 2.42 H new ATOM 0 HG3 LYS A 17 -7.905 7.466 -9.401 1.00 2.42 H new ATOM 0 HD2 LYS A 17 -6.873 9.571 -9.587 1.00 2.84 H new ATOM 0 HD3 LYS A 17 -8.296 9.888 -8.615 1.00 2.84 H new ATOM 0 HE2 LYS A 17 -5.613 9.353 -7.309 1.00 3.77 H new ATOM 0 HE3 LYS A 17 -6.015 10.947 -7.917 1.00 3.77 H new ATOM 0 HZ1 LYS A 17 -6.500 10.256 -5.468 1.00 4.01 H new ATOM 0 HZ2 LYS A 17 -7.554 11.285 -6.312 1.00 4.01 H new ATOM 0 HZ3 LYS A 17 -7.934 9.639 -6.138 1.00 4.01 H new ATOM 290 N ILE A 18 -8.932 4.834 -5.029 1.00 0.48 N ATOM 291 CA ILE A 18 -9.562 4.301 -3.825 1.00 0.36 C ATOM 292 C ILE A 18 -8.593 4.531 -2.659 1.00 0.30 C ATOM 293 O ILE A 18 -7.521 3.917 -2.646 1.00 0.33 O ATOM 294 CB ILE A 18 -9.867 2.798 -4.011 1.00 0.35 C ATOM 295 CG1 ILE A 18 -11.012 2.613 -5.024 1.00 0.41 C ATOM 296 CG2 ILE A 18 -10.236 2.117 -2.678 1.00 0.48 C ATOM 297 CD1 ILE A 18 -11.156 1.159 -5.486 1.00 0.53 C ATOM 0 H ILE A 18 -7.955 4.554 -5.112 1.00 0.48 H new ATOM 0 HA ILE A 18 -10.509 4.801 -3.623 1.00 0.36 H new ATOM 0 HB ILE A 18 -8.961 2.324 -4.388 1.00 0.35 H new ATOM 0 HG12 ILE A 18 -11.948 2.942 -4.574 1.00 0.41 H new ATOM 0 HG13 ILE A 18 -10.833 3.250 -5.890 1.00 0.41 H new ATOM 0 HG21 ILE A 18 -10.443 1.061 -2.854 1.00 0.48 H new ATOM 0 HG22 ILE A 18 -9.405 2.212 -1.979 1.00 0.48 H new ATOM 0 HG23 ILE A 18 -11.121 2.595 -2.258 1.00 0.48 H new ATOM 0 HD11 ILE A 18 -11.977 1.083 -6.199 1.00 0.53 H new ATOM 0 HD12 ILE A 18 -10.231 0.835 -5.962 1.00 0.53 H new ATOM 0 HD13 ILE A 18 -11.363 0.523 -4.626 1.00 0.53 H new ATOM 309 N PRO A 19 -8.940 5.370 -1.668 1.00 0.27 N ATOM 310 CA PRO A 19 -8.042 5.692 -0.574 1.00 0.30 C ATOM 311 C PRO A 19 -7.674 4.421 0.192 1.00 0.29 C ATOM 312 O PRO A 19 -8.554 3.660 0.604 1.00 0.39 O ATOM 313 CB PRO A 19 -8.786 6.708 0.301 1.00 0.38 C ATOM 314 CG PRO A 19 -10.259 6.457 -0.021 1.00 0.37 C ATOM 315 CD PRO A 19 -10.230 6.013 -1.483 1.00 0.33 C ATOM 0 HA PRO A 19 -7.101 6.118 -0.921 1.00 0.30 H new ATOM 0 HB2 PRO A 19 -8.576 6.554 1.359 1.00 0.38 H new ATOM 0 HB3 PRO A 19 -8.493 7.731 0.063 1.00 0.38 H new ATOM 0 HG2 PRO A 19 -10.686 5.689 0.624 1.00 0.37 H new ATOM 0 HG3 PRO A 19 -10.859 7.357 0.114 1.00 0.37 H new ATOM 0 HD2 PRO A 19 -11.046 5.324 -1.700 1.00 0.33 H new ATOM 0 HD3 PRO A 19 -10.344 6.864 -2.154 1.00 0.33 H new ATOM 323 N SER A 20 -6.375 4.164 0.354 1.00 0.28 N ATOM 324 CA SER A 20 -5.833 3.068 1.142 1.00 0.32 C ATOM 325 C SER A 20 -4.487 3.510 1.703 1.00 0.24 C ATOM 326 O SER A 20 -4.035 4.625 1.445 1.00 0.21 O ATOM 327 CB SER A 20 -5.681 1.799 0.283 1.00 0.43 C ATOM 328 OG SER A 20 -6.889 1.554 -0.415 1.00 0.59 O ATOM 0 H SER A 20 -5.650 4.737 -0.077 1.00 0.28 H new ATOM 0 HA SER A 20 -6.513 2.823 1.958 1.00 0.32 H new ATOM 0 HB2 SER A 20 -4.859 1.921 -0.423 1.00 0.43 H new ATOM 0 HB3 SER A 20 -5.434 0.946 0.915 1.00 0.43 H new ATOM 0 HG SER A 20 -6.972 2.188 -1.157 1.00 0.59 H new ATOM 334 N PHE A 21 -3.850 2.609 2.446 1.00 0.26 N ATOM 335 CA PHE A 21 -2.510 2.774 2.977 1.00 0.24 C ATOM 336 C PHE A 21 -1.643 1.630 2.468 1.00 0.23 C ATOM 337 O PHE A 21 -2.142 0.516 2.299 1.00 0.26 O ATOM 338 CB PHE A 21 -2.549 2.799 4.507 1.00 0.24 C ATOM 339 CG PHE A 21 -3.240 4.028 5.057 1.00 0.20 C ATOM 340 CD1 PHE A 21 -4.642 4.061 5.163 1.00 0.25 C ATOM 341 CD2 PHE A 21 -2.492 5.183 5.343 1.00 0.21 C ATOM 342 CE1 PHE A 21 -5.292 5.239 5.568 1.00 0.34 C ATOM 343 CE2 PHE A 21 -3.140 6.360 5.752 1.00 0.33 C ATOM 344 CZ PHE A 21 -4.541 6.390 5.861 1.00 0.40 C ATOM 0 H PHE A 21 -4.271 1.716 2.701 1.00 0.26 H new ATOM 0 HA PHE A 21 -2.086 3.721 2.643 1.00 0.24 H new ATOM 0 HB2 PHE A 21 -3.062 1.908 4.867 1.00 0.24 H new ATOM 0 HB3 PHE A 21 -1.530 2.758 4.892 1.00 0.24 H new ATOM 0 HD1 PHE A 21 -5.220 3.179 4.933 1.00 0.25 H new ATOM 0 HD2 PHE A 21 -1.416 5.165 5.248 1.00 0.21 H new ATOM 0 HE1 PHE A 21 -6.368 5.260 5.654 1.00 0.34 H new ATOM 0 HE2 PHE A 21 -2.562 7.242 5.983 1.00 0.33 H new ATOM 0 HZ PHE A 21 -5.040 7.297 6.170 1.00 0.40 H new ATOM 354 N TYR A 22 -0.366 1.908 2.203 1.00 0.22 N ATOM 355 CA TYR A 22 0.643 0.927 1.855 1.00 0.22 C ATOM 356 C TYR A 22 1.925 1.296 2.592 1.00 0.19 C ATOM 357 O TYR A 22 2.043 2.413 3.096 1.00 0.20 O ATOM 358 CB TYR A 22 0.908 0.906 0.345 1.00 0.26 C ATOM 359 CG TYR A 22 1.769 2.030 -0.181 1.00 0.30 C ATOM 360 CD1 TYR A 22 1.314 3.356 -0.085 1.00 0.41 C ATOM 361 CD2 TYR A 22 3.033 1.755 -0.736 1.00 0.34 C ATOM 362 CE1 TYR A 22 2.106 4.405 -0.561 1.00 0.53 C ATOM 363 CE2 TYR A 22 3.818 2.808 -1.232 1.00 0.47 C ATOM 364 CZ TYR A 22 3.339 4.125 -1.164 1.00 0.55 C ATOM 365 OH TYR A 22 4.118 5.173 -1.553 1.00 0.68 O ATOM 0 H TYR A 22 -0.000 2.860 2.228 1.00 0.22 H new ATOM 0 HA TYR A 22 0.294 -0.065 2.141 1.00 0.22 H new ATOM 0 HB2 TYR A 22 1.383 -0.041 0.091 1.00 0.26 H new ATOM 0 HB3 TYR A 22 -0.050 0.932 -0.175 1.00 0.26 H new ATOM 0 HD1 TYR A 22 0.351 3.565 0.357 1.00 0.41 H new ATOM 0 HD2 TYR A 22 3.397 0.739 -0.780 1.00 0.34 H new ATOM 0 HE1 TYR A 22 1.769 5.426 -0.464 1.00 0.53 H new ATOM 0 HE2 TYR A 22 4.787 2.605 -1.664 1.00 0.47 H new ATOM 0 HH TYR A 22 4.337 5.725 -0.773 1.00 0.68 H new ATOM 375 N TYR A 23 2.888 0.375 2.613 1.00 0.21 N ATOM 376 CA TYR A 23 4.194 0.583 3.209 1.00 0.21 C ATOM 377 C TYR A 23 5.218 0.879 2.113 1.00 0.26 C ATOM 378 O TYR A 23 5.600 -0.025 1.374 1.00 0.32 O ATOM 379 CB TYR A 23 4.568 -0.661 4.015 1.00 0.26 C ATOM 380 CG TYR A 23 5.788 -0.450 4.885 1.00 0.28 C ATOM 381 CD1 TYR A 23 7.070 -0.541 4.311 1.00 0.29 C ATOM 382 CD2 TYR A 23 5.664 -0.327 6.277 1.00 0.44 C ATOM 383 CE1 TYR A 23 8.208 -0.490 5.129 1.00 0.33 C ATOM 384 CE2 TYR A 23 6.806 -0.175 7.081 1.00 0.46 C ATOM 385 CZ TYR A 23 8.081 -0.275 6.507 1.00 0.38 C ATOM 386 OH TYR A 23 9.204 -0.144 7.266 1.00 0.51 O ATOM 0 H TYR A 23 2.773 -0.553 2.206 1.00 0.21 H new ATOM 0 HA TYR A 23 4.178 1.440 3.883 1.00 0.21 H new ATOM 0 HB2 TYR A 23 3.725 -0.949 4.643 1.00 0.26 H new ATOM 0 HB3 TYR A 23 4.754 -1.489 3.331 1.00 0.26 H new ATOM 0 HD1 TYR A 23 7.177 -0.650 3.242 1.00 0.29 H new ATOM 0 HD2 TYR A 23 4.685 -0.349 6.733 1.00 0.44 H new ATOM 0 HE1 TYR A 23 9.188 -0.617 4.694 1.00 0.33 H new ATOM 0 HE2 TYR A 23 6.702 0.018 8.138 1.00 0.46 H new ATOM 0 HH TYR A 23 8.951 0.001 8.202 1.00 0.51 H new ATOM 396 N LYS A 24 5.704 2.114 1.987 1.00 0.28 N ATOM 397 CA LYS A 24 6.721 2.397 0.980 1.00 0.38 C ATOM 398 C LYS A 24 8.090 1.992 1.517 1.00 0.31 C ATOM 399 O LYS A 24 8.703 2.757 2.255 1.00 0.34 O ATOM 400 CB LYS A 24 6.694 3.874 0.576 1.00 0.53 C ATOM 401 CG LYS A 24 7.711 4.196 -0.538 1.00 0.64 C ATOM 402 CD LYS A 24 7.065 5.075 -1.616 1.00 1.62 C ATOM 403 CE LYS A 24 8.050 5.644 -2.644 1.00 1.92 C ATOM 404 NZ LYS A 24 7.341 6.384 -3.713 1.00 2.75 N ATOM 0 H LYS A 24 5.419 2.913 2.553 1.00 0.28 H new ATOM 0 HA LYS A 24 6.510 1.815 0.083 1.00 0.38 H new ATOM 0 HB2 LYS A 24 5.692 4.137 0.237 1.00 0.53 H new ATOM 0 HB3 LYS A 24 6.907 4.491 1.449 1.00 0.53 H new ATOM 0 HG2 LYS A 24 8.575 4.707 -0.113 1.00 0.64 H new ATOM 0 HG3 LYS A 24 8.075 3.271 -0.985 1.00 0.64 H new ATOM 0 HD2 LYS A 24 6.310 4.490 -2.140 1.00 1.62 H new ATOM 0 HD3 LYS A 24 6.547 5.902 -1.131 1.00 1.62 H new ATOM 0 HE2 LYS A 24 8.757 6.308 -2.146 1.00 1.92 H new ATOM 0 HE3 LYS A 24 8.630 4.833 -3.083 1.00 1.92 H new ATOM 0 HZ1 LYS A 24 8.033 6.758 -4.394 1.00 2.75 H new ATOM 0 HZ2 LYS A 24 6.685 5.743 -4.203 1.00 2.75 H new ATOM 0 HZ3 LYS A 24 6.807 7.172 -3.294 1.00 2.75 H new ATOM 418 N TRP A 25 8.614 0.832 1.112 1.00 0.34 N ATOM 419 CA TRP A 25 9.924 0.364 1.564 1.00 0.31 C ATOM 420 C TRP A 25 11.041 1.363 1.267 1.00 0.32 C ATOM 421 O TRP A 25 11.988 1.490 2.037 1.00 0.36 O ATOM 422 CB TRP A 25 10.253 -0.991 0.946 1.00 0.42 C ATOM 423 CG TRP A 25 11.382 -1.710 1.624 1.00 0.43 C ATOM 424 CD1 TRP A 25 12.671 -1.726 1.216 1.00 0.55 C ATOM 425 CD2 TRP A 25 11.351 -2.467 2.872 1.00 0.46 C ATOM 426 NE1 TRP A 25 13.437 -2.426 2.126 1.00 0.62 N ATOM 427 CE2 TRP A 25 12.679 -2.877 3.188 1.00 0.60 C ATOM 428 CE3 TRP A 25 10.332 -2.859 3.764 1.00 0.51 C ATOM 429 CZ2 TRP A 25 12.984 -3.600 4.353 1.00 0.77 C ATOM 430 CZ3 TRP A 25 10.625 -3.566 4.943 1.00 0.71 C ATOM 431 CH2 TRP A 25 11.950 -3.923 5.247 1.00 0.83 C ATOM 0 H TRP A 25 8.145 0.196 0.467 1.00 0.34 H new ATOM 0 HA TRP A 25 9.863 0.262 2.648 1.00 0.31 H new ATOM 0 HB2 TRP A 25 9.363 -1.620 0.978 1.00 0.42 H new ATOM 0 HB3 TRP A 25 10.505 -0.849 -0.105 1.00 0.42 H new ATOM 0 HD1 TRP A 25 13.044 -1.262 0.315 1.00 0.55 H new ATOM 0 HE1 TRP A 25 14.439 -2.590 2.026 1.00 0.62 H new ATOM 0 HE3 TRP A 25 9.306 -2.611 3.537 1.00 0.51 H new ATOM 0 HZ2 TRP A 25 14.000 -3.903 4.559 1.00 0.77 H new ATOM 0 HZ3 TRP A 25 9.827 -3.836 5.619 1.00 0.71 H new ATOM 0 HH2 TRP A 25 12.173 -4.445 6.166 1.00 0.83 H new ATOM 442 N LYS A 26 10.923 2.093 0.156 1.00 0.36 N ATOM 443 CA LYS A 26 11.864 3.145 -0.207 1.00 0.43 C ATOM 444 C LYS A 26 11.962 4.209 0.905 1.00 0.45 C ATOM 445 O LYS A 26 12.994 4.860 1.031 1.00 0.63 O ATOM 446 CB LYS A 26 11.460 3.706 -1.585 1.00 0.54 C ATOM 447 CG LYS A 26 12.604 4.327 -2.406 1.00 0.77 C ATOM 448 CD LYS A 26 12.738 5.844 -2.194 1.00 2.21 C ATOM 449 CE LYS A 26 13.896 6.459 -2.999 1.00 3.03 C ATOM 450 NZ LYS A 26 13.723 6.337 -4.464 1.00 3.28 N ATOM 0 H LYS A 26 10.167 1.968 -0.518 1.00 0.36 H new ATOM 0 HA LYS A 26 12.875 2.747 -0.298 1.00 0.43 H new ATOM 0 HB2 LYS A 26 11.012 2.902 -2.169 1.00 0.54 H new ATOM 0 HB3 LYS A 26 10.689 4.462 -1.439 1.00 0.54 H new ATOM 0 HG2 LYS A 26 13.543 3.843 -2.136 1.00 0.77 H new ATOM 0 HG3 LYS A 26 12.435 4.127 -3.464 1.00 0.77 H new ATOM 0 HD2 LYS A 26 11.805 6.330 -2.479 1.00 2.21 H new ATOM 0 HD3 LYS A 26 12.891 6.046 -1.134 1.00 2.21 H new ATOM 0 HE2 LYS A 26 13.990 7.513 -2.738 1.00 3.03 H new ATOM 0 HE3 LYS A 26 14.828 5.974 -2.709 1.00 3.03 H new ATOM 0 HZ1 LYS A 26 14.510 6.815 -4.947 1.00 3.28 H new ATOM 0 HZ2 LYS A 26 13.712 5.332 -4.730 1.00 3.28 H new ATOM 0 HZ3 LYS A 26 12.825 6.779 -4.745 1.00 3.28 H new ATOM 464 N ALA A 27 10.899 4.376 1.705 1.00 0.37 N ATOM 465 CA ALA A 27 10.836 5.269 2.860 1.00 0.43 C ATOM 466 C ALA A 27 10.864 4.511 4.200 1.00 0.43 C ATOM 467 O ALA A 27 11.173 5.106 5.228 1.00 0.69 O ATOM 468 CB ALA A 27 9.561 6.110 2.757 1.00 0.49 C ATOM 0 H ALA A 27 10.026 3.870 1.555 1.00 0.37 H new ATOM 0 HA ALA A 27 11.721 5.905 2.846 1.00 0.43 H new ATOM 0 HB1 ALA A 27 9.499 6.783 3.612 1.00 0.49 H new ATOM 0 HB2 ALA A 27 9.584 6.694 1.837 1.00 0.49 H new ATOM 0 HB3 ALA A 27 8.691 5.453 2.748 1.00 0.49 H new ATOM 474 N LYS A 28 10.520 3.218 4.198 1.00 0.33 N ATOM 475 CA LYS A 28 10.398 2.362 5.372 1.00 0.33 C ATOM 476 C LYS A 28 9.318 2.851 6.343 1.00 0.32 C ATOM 477 O LYS A 28 9.503 2.820 7.558 1.00 0.48 O ATOM 478 CB LYS A 28 11.769 2.100 6.024 1.00 0.45 C ATOM 479 CG LYS A 28 12.481 0.918 5.354 1.00 0.75 C ATOM 480 CD LYS A 28 13.989 1.173 5.329 1.00 1.21 C ATOM 481 CE LYS A 28 14.746 -0.107 4.956 1.00 2.15 C ATOM 482 NZ LYS A 28 16.193 0.148 4.798 1.00 2.99 N ATOM 0 H LYS A 28 10.310 2.721 3.333 1.00 0.33 H new ATOM 0 HA LYS A 28 10.042 1.387 5.039 1.00 0.33 H new ATOM 0 HB2 LYS A 28 12.389 2.993 5.947 1.00 0.45 H new ATOM 0 HB3 LYS A 28 11.637 1.895 7.086 1.00 0.45 H new ATOM 0 HG2 LYS A 28 12.267 -0.003 5.896 1.00 0.75 H new ATOM 0 HG3 LYS A 28 12.108 0.784 4.339 1.00 0.75 H new ATOM 0 HD2 LYS A 28 14.218 1.960 4.611 1.00 1.21 H new ATOM 0 HD3 LYS A 28 14.320 1.526 6.306 1.00 1.21 H new ATOM 0 HE2 LYS A 28 14.590 -0.861 5.727 1.00 2.15 H new ATOM 0 HE3 LYS A 28 14.343 -0.512 4.028 1.00 2.15 H new ATOM 0 HZ1 LYS A 28 16.676 -0.738 4.546 1.00 2.99 H new ATOM 0 HZ2 LYS A 28 16.342 0.850 4.045 1.00 2.99 H new ATOM 0 HZ3 LYS A 28 16.581 0.512 5.692 1.00 2.99 H new ATOM 496 N GLN A 29 8.146 3.220 5.816 1.00 0.28 N ATOM 497 CA GLN A 29 6.991 3.561 6.633 1.00 0.33 C ATOM 498 C GLN A 29 5.684 3.416 5.850 1.00 0.25 C ATOM 499 O GLN A 29 5.690 3.267 4.624 1.00 0.26 O ATOM 500 CB GLN A 29 7.127 4.986 7.201 1.00 0.45 C ATOM 501 CG GLN A 29 7.671 5.009 8.638 1.00 1.88 C ATOM 502 CD GLN A 29 7.233 6.286 9.342 1.00 2.08 C ATOM 503 OE1 GLN A 29 6.449 6.249 10.286 1.00 2.91 O ATOM 504 NE2 GLN A 29 7.694 7.431 8.850 1.00 1.72 N ATOM 0 H GLN A 29 7.978 3.289 4.812 1.00 0.28 H new ATOM 0 HA GLN A 29 6.958 2.857 7.464 1.00 0.33 H new ATOM 0 HB2 GLN A 29 7.789 5.566 6.558 1.00 0.45 H new ATOM 0 HB3 GLN A 29 6.153 5.475 7.179 1.00 0.45 H new ATOM 0 HG2 GLN A 29 7.309 4.139 9.186 1.00 1.88 H new ATOM 0 HG3 GLN A 29 8.759 4.947 8.624 1.00 1.88 H new ATOM 0 HE21 GLN A 29 8.345 7.423 8.064 1.00 1.72 H new ATOM 0 HE22 GLN A 29 7.397 8.318 9.258 1.00 1.72 H new ATOM 513 N CYS A 30 4.577 3.464 6.600 1.00 0.22 N ATOM 514 CA CYS A 30 3.206 3.353 6.121 1.00 0.22 C ATOM 515 C CYS A 30 2.670 4.721 5.735 1.00 0.27 C ATOM 516 O CYS A 30 2.837 5.672 6.495 1.00 0.31 O ATOM 517 CB CYS A 30 2.335 2.780 7.227 1.00 0.27 C ATOM 518 SG CYS A 30 2.692 1.060 7.580 1.00 0.32 S ATOM 0 H CYS A 30 4.623 3.588 7.611 1.00 0.22 H new ATOM 0 HA CYS A 30 3.189 2.701 5.248 1.00 0.22 H new ATOM 0 HB2 CYS A 30 2.476 3.368 8.134 1.00 0.27 H new ATOM 0 HB3 CYS A 30 1.287 2.877 6.944 1.00 0.27 H new ATOM 523 N LEU A 31 2.030 4.810 4.567 1.00 0.28 N ATOM 524 CA LEU A 31 1.666 6.063 3.916 1.00 0.26 C ATOM 525 C LEU A 31 0.297 5.920 3.236 1.00 0.22 C ATOM 526 O LEU A 31 0.003 4.837 2.722 1.00 0.26 O ATOM 527 CB LEU A 31 2.705 6.409 2.836 1.00 0.31 C ATOM 528 CG LEU A 31 4.164 6.509 3.313 1.00 0.35 C ATOM 529 CD1 LEU A 31 5.068 6.718 2.094 1.00 0.49 C ATOM 530 CD2 LEU A 31 4.401 7.665 4.293 1.00 0.31 C ATOM 0 H LEU A 31 1.744 3.987 4.036 1.00 0.28 H new ATOM 0 HA LEU A 31 1.630 6.849 4.671 1.00 0.26 H new ATOM 0 HB2 LEU A 31 2.651 5.654 2.052 1.00 0.31 H new ATOM 0 HB3 LEU A 31 2.426 7.360 2.382 1.00 0.31 H new ATOM 0 HG LEU A 31 4.393 5.582 3.838 1.00 0.35 H new ATOM 0 HD11 LEU A 31 6.106 6.791 2.419 1.00 0.49 H new ATOM 0 HD12 LEU A 31 4.959 5.875 1.412 1.00 0.49 H new ATOM 0 HD13 LEU A 31 4.783 7.637 1.583 1.00 0.49 H new ATOM 0 HD21 LEU A 31 5.449 7.680 4.591 1.00 0.31 H new ATOM 0 HD22 LEU A 31 4.147 8.609 3.811 1.00 0.31 H new ATOM 0 HD23 LEU A 31 3.775 7.528 5.175 1.00 0.31 H new ATOM 542 N PRO A 32 -0.525 6.987 3.219 1.00 0.20 N ATOM 543 CA PRO A 32 -1.784 7.038 2.482 1.00 0.21 C ATOM 544 C PRO A 32 -1.528 7.100 0.973 1.00 0.22 C ATOM 545 O PRO A 32 -0.499 7.625 0.547 1.00 0.29 O ATOM 546 CB PRO A 32 -2.481 8.324 2.946 1.00 0.28 C ATOM 547 CG PRO A 32 -1.335 9.227 3.401 1.00 0.33 C ATOM 548 CD PRO A 32 -0.269 8.252 3.894 1.00 0.24 C ATOM 0 HA PRO A 32 -2.389 6.151 2.669 1.00 0.21 H new ATOM 0 HB2 PRO A 32 -3.052 8.781 2.138 1.00 0.28 H new ATOM 0 HB3 PRO A 32 -3.180 8.127 3.759 1.00 0.28 H new ATOM 0 HG2 PRO A 32 -0.964 9.844 2.582 1.00 0.33 H new ATOM 0 HG3 PRO A 32 -1.652 9.906 4.193 1.00 0.33 H new ATOM 0 HD2 PRO A 32 0.731 8.620 3.663 1.00 0.24 H new ATOM 0 HD3 PRO A 32 -0.323 8.133 4.976 1.00 0.24 H new ATOM 556 N PHE A 33 -2.471 6.607 0.162 1.00 0.20 N ATOM 557 CA PHE A 33 -2.471 6.788 -1.287 1.00 0.22 C ATOM 558 C PHE A 33 -3.829 6.391 -1.858 1.00 0.20 C ATOM 559 O PHE A 33 -4.663 5.837 -1.142 1.00 0.26 O ATOM 560 CB PHE A 33 -1.369 5.949 -1.952 1.00 0.26 C ATOM 561 CG PHE A 33 -1.680 4.466 -2.057 1.00 0.28 C ATOM 562 CD1 PHE A 33 -1.930 3.708 -0.902 1.00 0.34 C ATOM 563 CD2 PHE A 33 -1.746 3.842 -3.318 1.00 0.42 C ATOM 564 CE1 PHE A 33 -2.115 2.322 -1.001 1.00 0.41 C ATOM 565 CE2 PHE A 33 -1.795 2.442 -3.405 1.00 0.54 C ATOM 566 CZ PHE A 33 -1.935 1.682 -2.232 1.00 0.49 C ATOM 0 H PHE A 33 -3.265 6.064 0.502 1.00 0.20 H new ATOM 0 HA PHE A 33 -2.276 7.840 -1.496 1.00 0.22 H new ATOM 0 HB2 PHE A 33 -1.187 6.340 -2.953 1.00 0.26 H new ATOM 0 HB3 PHE A 33 -0.445 6.074 -1.388 1.00 0.26 H new ATOM 0 HD1 PHE A 33 -1.980 4.192 0.062 1.00 0.34 H new ATOM 0 HD2 PHE A 33 -1.759 4.440 -4.217 1.00 0.42 H new ATOM 0 HE1 PHE A 33 -2.396 1.750 -0.129 1.00 0.41 H new ATOM 0 HE2 PHE A 33 -1.726 1.953 -4.366 1.00 0.54 H new ATOM 0 HZ PHE A 33 -1.904 0.604 -2.280 1.00 0.49 H new ATOM 576 N ASP A 34 -4.021 6.624 -3.158 1.00 0.20 N ATOM 577 CA ASP A 34 -5.145 6.108 -3.911 1.00 0.22 C ATOM 578 C ASP A 34 -4.685 4.839 -4.614 1.00 0.32 C ATOM 579 O ASP A 34 -3.863 4.910 -5.525 1.00 0.40 O ATOM 580 CB ASP A 34 -5.579 7.137 -4.953 1.00 0.36 C ATOM 581 CG ASP A 34 -6.356 8.284 -4.344 1.00 0.69 C ATOM 582 OD1 ASP A 34 -7.566 8.097 -4.110 1.00 1.21 O ATOM 583 OD2 ASP A 34 -5.802 9.405 -4.316 1.00 2.17 O ATOM 0 H ASP A 34 -3.383 7.188 -3.719 1.00 0.20 H new ATOM 0 HA ASP A 34 -5.986 5.900 -3.250 1.00 0.22 H new ATOM 0 HB2 ASP A 34 -4.698 7.528 -5.462 1.00 0.36 H new ATOM 0 HB3 ASP A 34 -6.193 6.647 -5.709 1.00 0.36 H new ATOM 588 N TYR A 35 -5.221 3.683 -4.226 1.00 0.39 N ATOM 589 CA TYR A 35 -5.110 2.487 -5.043 1.00 0.36 C ATOM 590 C TYR A 35 -5.981 2.667 -6.279 1.00 0.38 C ATOM 591 O TYR A 35 -6.971 3.390 -6.215 1.00 0.44 O ATOM 592 CB TYR A 35 -5.599 1.277 -4.247 1.00 0.26 C ATOM 593 CG TYR A 35 -5.579 -0.041 -5.013 1.00 0.23 C ATOM 594 CD1 TYR A 35 -4.451 -0.404 -5.764 1.00 0.31 C ATOM 595 CD2 TYR A 35 -6.658 -0.937 -4.935 1.00 0.27 C ATOM 596 CE1 TYR A 35 -4.430 -1.591 -6.508 1.00 0.32 C ATOM 597 CE2 TYR A 35 -6.569 -2.198 -5.554 1.00 0.33 C ATOM 598 CZ TYR A 35 -5.492 -2.497 -6.399 1.00 0.32 C ATOM 599 OH TYR A 35 -5.480 -3.664 -7.107 1.00 0.52 O ATOM 0 H TYR A 35 -5.734 3.554 -3.354 1.00 0.39 H new ATOM 0 HA TYR A 35 -4.072 2.326 -5.334 1.00 0.36 H new ATOM 0 HB2 TYR A 35 -4.981 1.172 -3.355 1.00 0.26 H new ATOM 0 HB3 TYR A 35 -6.617 1.469 -3.909 1.00 0.26 H new ATOM 0 HD1 TYR A 35 -3.585 0.242 -5.769 1.00 0.31 H new ATOM 0 HD2 TYR A 35 -7.555 -0.659 -4.401 1.00 0.27 H new ATOM 0 HE1 TYR A 35 -3.598 -1.806 -7.163 1.00 0.32 H new ATOM 0 HE2 TYR A 35 -7.335 -2.939 -5.377 1.00 0.33 H new ATOM 0 HH TYR A 35 -6.400 -3.974 -7.242 1.00 0.52 H new ATOM 609 N SER A 36 -5.661 1.997 -7.387 1.00 0.40 N ATOM 610 CA SER A 36 -6.545 2.009 -8.534 1.00 0.48 C ATOM 611 C SER A 36 -7.723 1.065 -8.274 1.00 0.51 C ATOM 612 O SER A 36 -8.827 1.509 -7.978 1.00 0.92 O ATOM 613 CB SER A 36 -5.769 1.692 -9.817 1.00 0.50 C ATOM 614 OG SER A 36 -5.307 0.355 -9.832 1.00 0.43 O ATOM 0 H SER A 36 -4.808 1.450 -7.506 1.00 0.40 H new ATOM 0 HA SER A 36 -6.962 3.005 -8.683 1.00 0.48 H new ATOM 0 HB2 SER A 36 -6.409 1.866 -10.682 1.00 0.50 H new ATOM 0 HB3 SER A 36 -4.921 2.371 -9.907 1.00 0.50 H new ATOM 0 HG SER A 36 -4.648 0.229 -9.118 1.00 0.43 H new ATOM 620 N GLY A 37 -7.481 -0.241 -8.383 1.00 0.51 N ATOM 621 CA GLY A 37 -8.488 -1.277 -8.212 1.00 0.56 C ATOM 622 C GLY A 37 -7.945 -2.624 -8.681 1.00 0.51 C ATOM 623 O GLY A 37 -8.023 -3.617 -7.957 1.00 0.94 O ATOM 0 H GLY A 37 -6.556 -0.612 -8.598 1.00 0.51 H new ATOM 0 HA2 GLY A 37 -8.781 -1.340 -7.164 1.00 0.56 H new ATOM 0 HA3 GLY A 37 -9.383 -1.021 -8.778 1.00 0.56 H new ATOM 627 N CYS A 38 -7.352 -2.648 -9.877 1.00 0.47 N ATOM 628 CA CYS A 38 -6.738 -3.832 -10.467 1.00 0.48 C ATOM 629 C CYS A 38 -5.221 -3.681 -10.536 1.00 0.49 C ATOM 630 O CYS A 38 -4.693 -2.572 -10.551 1.00 1.07 O ATOM 631 CB CYS A 38 -7.312 -4.131 -11.857 1.00 0.96 C ATOM 632 SG CYS A 38 -7.004 -2.941 -13.192 1.00 1.51 S ATOM 0 H CYS A 38 -7.286 -1.823 -10.473 1.00 0.47 H new ATOM 0 HA CYS A 38 -6.973 -4.678 -9.821 1.00 0.48 H new ATOM 0 HB2 CYS A 38 -6.921 -5.097 -12.177 1.00 0.96 H new ATOM 0 HB3 CYS A 38 -8.391 -4.242 -11.754 1.00 0.96 H new ATOM 637 N GLY A 39 -4.521 -4.819 -10.562 1.00 0.48 N ATOM 638 CA GLY A 39 -3.069 -4.881 -10.646 1.00 0.53 C ATOM 639 C GLY A 39 -2.383 -4.200 -9.462 1.00 0.69 C ATOM 640 O GLY A 39 -1.371 -3.517 -9.630 1.00 1.52 O ATOM 0 H GLY A 39 -4.962 -5.738 -10.524 1.00 0.48 H new ATOM 0 HA2 GLY A 39 -2.755 -5.924 -10.692 1.00 0.53 H new ATOM 0 HA3 GLY A 39 -2.742 -4.408 -11.572 1.00 0.53 H new ATOM 644 N GLY A 40 -2.916 -4.426 -8.257 1.00 0.44 N ATOM 645 CA GLY A 40 -2.236 -4.132 -7.012 1.00 0.44 C ATOM 646 C GLY A 40 -1.455 -5.353 -6.536 1.00 0.66 C ATOM 647 O GLY A 40 -1.827 -6.493 -6.798 1.00 1.72 O ATOM 0 H GLY A 40 -3.846 -4.824 -8.128 1.00 0.44 H new ATOM 0 HA2 GLY A 40 -1.559 -3.289 -7.150 1.00 0.44 H new ATOM 0 HA3 GLY A 40 -2.962 -3.837 -6.254 1.00 0.44 H new ATOM 651 N ASN A 41 -0.369 -5.080 -5.815 1.00 0.64 N ATOM 652 CA ASN A 41 0.405 -6.050 -5.055 1.00 0.57 C ATOM 653 C ASN A 41 -0.264 -6.309 -3.700 1.00 0.52 C ATOM 654 O ASN A 41 -1.375 -5.833 -3.464 1.00 0.59 O ATOM 655 CB ASN A 41 1.839 -5.527 -4.897 1.00 0.52 C ATOM 656 CG ASN A 41 1.949 -4.180 -4.183 1.00 0.48 C ATOM 657 OD1 ASN A 41 1.076 -3.793 -3.413 1.00 0.50 O ATOM 658 ND2 ASN A 41 2.997 -3.423 -4.471 1.00 0.51 N ATOM 0 H ASN A 41 0.009 -4.135 -5.744 1.00 0.64 H new ATOM 0 HA ASN A 41 0.443 -7.003 -5.583 1.00 0.57 H new ATOM 0 HB2 ASN A 41 2.422 -6.265 -4.346 1.00 0.52 H new ATOM 0 HB3 ASN A 41 2.290 -5.438 -5.885 1.00 0.52 H new ATOM 0 HD21 ASN A 41 3.090 -2.499 -4.050 1.00 0.51 H new ATOM 0 HD22 ASN A 41 3.711 -3.764 -5.114 1.00 0.51 H new ATOM 665 N ALA A 42 0.419 -7.003 -2.782 1.00 0.44 N ATOM 666 CA ALA A 42 -0.166 -7.307 -1.470 1.00 0.40 C ATOM 667 C ALA A 42 0.085 -6.207 -0.433 1.00 0.34 C ATOM 668 O ALA A 42 -0.356 -6.320 0.708 1.00 0.46 O ATOM 669 CB ALA A 42 0.321 -8.680 -0.997 1.00 0.42 C ATOM 0 H ALA A 42 1.364 -7.361 -2.920 1.00 0.44 H new ATOM 0 HA ALA A 42 -1.250 -7.342 -1.583 1.00 0.40 H new ATOM 0 HB1 ALA A 42 -0.114 -8.905 -0.023 1.00 0.42 H new ATOM 0 HB2 ALA A 42 0.016 -9.441 -1.715 1.00 0.42 H new ATOM 0 HB3 ALA A 42 1.408 -8.672 -0.916 1.00 0.42 H new ATOM 675 N ASN A 43 0.760 -5.123 -0.816 1.00 0.31 N ATOM 676 CA ASN A 43 1.075 -4.038 0.095 1.00 0.29 C ATOM 677 C ASN A 43 -0.107 -3.067 0.137 1.00 0.31 C ATOM 678 O ASN A 43 -0.046 -1.988 -0.449 1.00 0.42 O ATOM 679 CB ASN A 43 2.378 -3.389 -0.388 1.00 0.30 C ATOM 680 CG ASN A 43 3.068 -2.577 0.688 1.00 0.26 C ATOM 681 OD1 ASN A 43 2.482 -2.267 1.723 1.00 0.27 O ATOM 682 ND2 ASN A 43 4.320 -2.217 0.442 1.00 0.32 N ATOM 0 H ASN A 43 1.101 -4.979 -1.767 1.00 0.31 H new ATOM 0 HA ASN A 43 1.231 -4.384 1.117 1.00 0.29 H new ATOM 0 HB2 ASN A 43 3.056 -4.166 -0.740 1.00 0.30 H new ATOM 0 HB3 ASN A 43 2.162 -2.744 -1.240 1.00 0.30 H new ATOM 0 HD21 ASN A 43 4.834 -1.661 1.125 1.00 0.32 H new ATOM 0 HD22 ASN A 43 4.769 -2.496 -0.430 1.00 0.32 H new ATOM 689 N ARG A 44 -1.218 -3.473 0.765 1.00 0.30 N ATOM 690 CA ARG A 44 -2.431 -2.655 0.819 1.00 0.34 C ATOM 691 C ARG A 44 -3.227 -2.912 2.096 1.00 0.32 C ATOM 692 O ARG A 44 -3.489 -4.059 2.448 1.00 0.42 O ATOM 693 CB ARG A 44 -3.283 -2.922 -0.427 1.00 0.52 C ATOM 694 CG ARG A 44 -3.826 -1.610 -1.005 1.00 0.29 C ATOM 695 CD ARG A 44 -4.423 -1.781 -2.405 1.00 0.46 C ATOM 696 NE ARG A 44 -3.586 -2.632 -3.260 1.00 0.87 N ATOM 697 CZ ARG A 44 -2.379 -2.282 -3.724 1.00 2.48 C ATOM 698 NH1 ARG A 44 -2.105 -1.019 -4.037 1.00 3.65 N ATOM 699 NH2 ARG A 44 -1.442 -3.210 -3.843 1.00 3.19 N ATOM 0 H ARG A 44 -1.299 -4.369 1.245 1.00 0.30 H new ATOM 0 HA ARG A 44 -2.141 -1.604 0.834 1.00 0.34 H new ATOM 0 HB2 ARG A 44 -2.685 -3.436 -1.179 1.00 0.52 H new ATOM 0 HB3 ARG A 44 -4.111 -3.583 -0.172 1.00 0.52 H new ATOM 0 HG2 ARG A 44 -4.589 -1.212 -0.336 1.00 0.29 H new ATOM 0 HG3 ARG A 44 -3.022 -0.875 -1.045 1.00 0.29 H new ATOM 0 HD2 ARG A 44 -5.419 -2.217 -2.324 1.00 0.46 H new ATOM 0 HD3 ARG A 44 -4.540 -0.803 -2.871 1.00 0.46 H new ATOM 0 HE ARG A 44 -3.947 -3.550 -3.518 1.00 0.87 H new ATOM 0 HH11 ARG A 44 -2.819 -0.299 -3.925 1.00 3.65 H new ATOM 0 HH12 ARG A 44 -1.181 -0.770 -4.389 1.00 3.65 H new ATOM 0 HH21 ARG A 44 -1.644 -4.175 -3.583 1.00 3.19 H new ATOM 0 HH22 ARG A 44 -0.518 -2.960 -4.195 1.00 3.19 H new ATOM 713 N PHE A 45 -3.620 -1.824 2.758 1.00 0.29 N ATOM 714 CA PHE A 45 -4.320 -1.788 4.031 1.00 0.28 C ATOM 715 C PHE A 45 -5.403 -0.728 3.923 1.00 0.27 C ATOM 716 O PHE A 45 -5.211 0.293 3.261 1.00 0.30 O ATOM 717 CB PHE A 45 -3.304 -1.463 5.122 1.00 0.29 C ATOM 718 CG PHE A 45 -2.167 -2.467 5.203 1.00 0.35 C ATOM 719 CD1 PHE A 45 -2.322 -3.639 5.963 1.00 0.47 C ATOM 720 CD2 PHE A 45 -0.986 -2.275 4.459 1.00 0.36 C ATOM 721 CE1 PHE A 45 -1.245 -4.527 6.117 1.00 0.61 C ATOM 722 CE2 PHE A 45 0.081 -3.182 4.581 1.00 0.48 C ATOM 723 CZ PHE A 45 -0.033 -4.283 5.448 1.00 0.62 C ATOM 0 H PHE A 45 -3.444 -0.888 2.392 1.00 0.29 H new ATOM 0 HA PHE A 45 -4.787 -2.741 4.281 1.00 0.28 H new ATOM 0 HB2 PHE A 45 -2.891 -0.471 4.940 1.00 0.29 H new ATOM 0 HB3 PHE A 45 -3.814 -1.424 6.084 1.00 0.29 H new ATOM 0 HD1 PHE A 45 -3.271 -3.857 6.430 1.00 0.47 H new ATOM 0 HD2 PHE A 45 -0.900 -1.429 3.793 1.00 0.36 H new ATOM 0 HE1 PHE A 45 -1.348 -5.397 6.749 1.00 0.61 H new ATOM 0 HE2 PHE A 45 0.986 -3.034 4.010 1.00 0.48 H new ATOM 0 HZ PHE A 45 0.810 -4.941 5.600 1.00 0.62 H new ATOM 733 N LYS A 46 -6.558 -0.964 4.543 1.00 0.31 N ATOM 734 CA LYS A 46 -7.594 0.050 4.609 1.00 0.32 C ATOM 735 C LYS A 46 -7.179 1.147 5.584 1.00 0.29 C ATOM 736 O LYS A 46 -7.568 2.298 5.387 1.00 0.43 O ATOM 737 CB LYS A 46 -8.943 -0.591 4.946 1.00 0.36 C ATOM 738 CG LYS A 46 -9.640 -1.106 3.672 1.00 1.54 C ATOM 739 CD LYS A 46 -10.518 -0.039 2.979 1.00 2.58 C ATOM 740 CE LYS A 46 -10.098 0.387 1.556 1.00 4.22 C ATOM 741 NZ LYS A 46 -8.903 1.260 1.524 1.00 5.38 N ATOM 0 H LYS A 46 -6.794 -1.844 5.002 1.00 0.31 H new ATOM 0 HA LYS A 46 -7.719 0.526 3.636 1.00 0.32 H new ATOM 0 HB2 LYS A 46 -8.794 -1.416 5.643 1.00 0.36 H new ATOM 0 HB3 LYS A 46 -9.582 0.137 5.446 1.00 0.36 H new ATOM 0 HG2 LYS A 46 -8.884 -1.456 2.969 1.00 1.54 H new ATOM 0 HG3 LYS A 46 -10.260 -1.966 3.928 1.00 1.54 H new ATOM 0 HD2 LYS A 46 -11.540 -0.416 2.934 1.00 2.58 H new ATOM 0 HD3 LYS A 46 -10.534 0.850 3.609 1.00 2.58 H new ATOM 0 HE2 LYS A 46 -9.901 -0.506 0.963 1.00 4.22 H new ATOM 0 HE3 LYS A 46 -10.930 0.908 1.082 1.00 4.22 H new ATOM 0 HZ1 LYS A 46 -9.117 2.121 0.981 1.00 5.38 H new ATOM 0 HZ2 LYS A 46 -8.637 1.520 2.495 1.00 5.38 H new ATOM 0 HZ3 LYS A 46 -8.115 0.753 1.073 1.00 5.38 H new ATOM 755 N THR A 47 -6.364 0.804 6.584 1.00 0.29 N ATOM 756 CA THR A 47 -5.896 1.731 7.601 1.00 0.26 C ATOM 757 C THR A 47 -4.373 1.751 7.669 1.00 0.26 C ATOM 758 O THR A 47 -3.683 0.761 7.405 1.00 0.31 O ATOM 759 CB THR A 47 -6.467 1.379 8.977 1.00 0.30 C ATOM 760 OG1 THR A 47 -5.841 0.204 9.433 1.00 0.48 O ATOM 761 CG2 THR A 47 -7.987 1.198 8.957 1.00 0.40 C ATOM 0 H THR A 47 -6.008 -0.144 6.706 1.00 0.29 H new ATOM 0 HA THR A 47 -6.249 2.723 7.318 1.00 0.26 H new ATOM 0 HB THR A 47 -6.266 2.210 9.653 1.00 0.30 H new ATOM 0 HG1 THR A 47 -6.073 0.053 10.373 1.00 0.48 H new ATOM 0 HG21 THR A 47 -8.337 0.950 9.959 1.00 0.40 H new ATOM 0 HG22 THR A 47 -8.459 2.123 8.627 1.00 0.40 H new ATOM 0 HG23 THR A 47 -8.248 0.392 8.271 1.00 0.40 H new ATOM 769 N ILE A 48 -3.857 2.901 8.088 1.00 0.28 N ATOM 770 CA ILE A 48 -2.462 3.071 8.431 1.00 0.28 C ATOM 771 C ILE A 48 -2.109 2.189 9.617 1.00 0.24 C ATOM 772 O ILE A 48 -1.003 1.672 9.666 1.00 0.26 O ATOM 773 CB ILE A 48 -2.203 4.567 8.690 1.00 0.43 C ATOM 774 CG1 ILE A 48 -0.812 5.051 8.267 1.00 0.78 C ATOM 775 CG2 ILE A 48 -2.608 5.009 10.100 1.00 0.46 C ATOM 776 CD1 ILE A 48 0.221 4.901 9.368 1.00 1.38 C ATOM 0 H ILE A 48 -4.410 3.751 8.198 1.00 0.28 H new ATOM 0 HA ILE A 48 -1.814 2.757 7.613 1.00 0.28 H new ATOM 0 HB ILE A 48 -2.879 5.089 8.013 1.00 0.43 H new ATOM 0 HG12 ILE A 48 -0.487 4.489 7.391 1.00 0.78 H new ATOM 0 HG13 ILE A 48 -0.871 6.098 7.970 1.00 0.78 H new ATOM 0 HG21 ILE A 48 -2.401 6.072 10.221 1.00 0.46 H new ATOM 0 HG22 ILE A 48 -3.673 4.827 10.247 1.00 0.46 H new ATOM 0 HG23 ILE A 48 -2.039 4.442 10.837 1.00 0.46 H new ATOM 0 HD11 ILE A 48 1.187 5.259 9.012 1.00 1.38 H new ATOM 0 HD12 ILE A 48 -0.085 5.485 10.236 1.00 1.38 H new ATOM 0 HD13 ILE A 48 0.304 3.851 9.648 1.00 1.38 H new ATOM 788 N GLU A 49 -3.031 2.009 10.563 1.00 0.27 N ATOM 789 CA GLU A 49 -2.753 1.242 11.760 1.00 0.33 C ATOM 790 C GLU A 49 -2.558 -0.226 11.425 1.00 0.31 C ATOM 791 O GLU A 49 -1.639 -0.838 11.960 1.00 0.37 O ATOM 792 CB GLU A 49 -3.877 1.432 12.779 1.00 0.43 C ATOM 793 CG GLU A 49 -3.901 2.870 13.311 1.00 1.90 C ATOM 794 CD GLU A 49 -2.671 3.160 14.165 1.00 3.05 C ATOM 795 OE1 GLU A 49 -2.684 2.711 15.331 1.00 3.54 O ATOM 796 OE2 GLU A 49 -1.734 3.797 13.632 1.00 4.32 O ATOM 0 H GLU A 49 -3.977 2.388 10.516 1.00 0.27 H new ATOM 0 HA GLU A 49 -1.825 1.606 12.202 1.00 0.33 H new ATOM 0 HB2 GLU A 49 -4.835 1.196 12.317 1.00 0.43 H new ATOM 0 HB3 GLU A 49 -3.743 0.736 13.607 1.00 0.43 H new ATOM 0 HG2 GLU A 49 -3.941 3.569 12.476 1.00 1.90 H new ATOM 0 HG3 GLU A 49 -4.803 3.027 13.902 1.00 1.90 H new ATOM 803 N GLU A 50 -3.376 -0.793 10.531 1.00 0.30 N ATOM 804 CA GLU A 50 -3.118 -2.151 10.072 1.00 0.33 C ATOM 805 C GLU A 50 -1.692 -2.202 9.519 1.00 0.40 C ATOM 806 O GLU A 50 -0.865 -2.960 10.016 1.00 0.65 O ATOM 807 CB GLU A 50 -4.102 -2.557 8.973 1.00 0.42 C ATOM 808 CG GLU A 50 -5.557 -2.798 9.404 1.00 1.59 C ATOM 809 CD GLU A 50 -6.508 -2.640 8.218 1.00 2.62 C ATOM 810 OE1 GLU A 50 -6.275 -1.676 7.452 1.00 3.97 O ATOM 811 OE2 GLU A 50 -7.445 -3.452 8.091 1.00 3.18 O ATOM 0 H GLU A 50 -4.197 -0.344 10.124 1.00 0.30 H new ATOM 0 HA GLU A 50 -3.240 -2.842 10.906 1.00 0.33 H new ATOM 0 HB2 GLU A 50 -4.098 -1.780 8.209 1.00 0.42 H new ATOM 0 HB3 GLU A 50 -3.731 -3.468 8.504 1.00 0.42 H new ATOM 0 HG2 GLU A 50 -5.655 -3.799 9.824 1.00 1.59 H new ATOM 0 HG3 GLU A 50 -5.829 -2.094 10.190 1.00 1.59 H new ATOM 818 N CYS A 51 -1.399 -1.361 8.521 1.00 0.22 N ATOM 819 CA CYS A 51 -0.083 -1.319 7.893 1.00 0.20 C ATOM 820 C CYS A 51 1.035 -1.246 8.931 1.00 0.20 C ATOM 821 O CYS A 51 1.969 -2.055 8.917 1.00 0.23 O ATOM 822 CB CYS A 51 0.009 -0.153 6.902 1.00 0.20 C ATOM 823 SG CYS A 51 1.624 0.028 6.129 1.00 0.27 S ATOM 0 H CYS A 51 -2.066 -0.696 8.131 1.00 0.22 H new ATOM 0 HA CYS A 51 0.048 -2.249 7.340 1.00 0.20 H new ATOM 0 HB2 CYS A 51 -0.741 -0.292 6.123 1.00 0.20 H new ATOM 0 HB3 CYS A 51 -0.239 0.772 7.422 1.00 0.20 H new ATOM 828 N ARG A 52 0.934 -0.266 9.832 1.00 0.21 N ATOM 829 CA ARG A 52 1.945 -0.039 10.843 1.00 0.28 C ATOM 830 C ARG A 52 2.075 -1.299 11.683 1.00 0.31 C ATOM 831 O ARG A 52 3.171 -1.813 11.852 1.00 0.31 O ATOM 832 CB ARG A 52 1.576 1.200 11.669 1.00 0.41 C ATOM 833 CG ARG A 52 2.698 1.602 12.635 1.00 0.56 C ATOM 834 CD ARG A 52 2.397 2.956 13.289 1.00 0.82 C ATOM 835 NE ARG A 52 2.465 4.055 12.309 1.00 1.03 N ATOM 836 CZ ARG A 52 2.386 5.360 12.612 1.00 2.04 C ATOM 837 NH1 ARG A 52 2.099 5.735 13.862 1.00 2.42 N ATOM 838 NH2 ARG A 52 2.608 6.282 11.666 1.00 3.18 N ATOM 0 H ARG A 52 0.149 0.385 9.874 1.00 0.21 H new ATOM 0 HA ARG A 52 2.918 0.164 10.395 1.00 0.28 H new ATOM 0 HB2 ARG A 52 1.360 2.032 10.998 1.00 0.41 H new ATOM 0 HB3 ARG A 52 0.665 1.001 12.234 1.00 0.41 H new ATOM 0 HG2 ARG A 52 2.811 0.839 13.405 1.00 0.56 H new ATOM 0 HG3 ARG A 52 3.645 1.656 12.097 1.00 0.56 H new ATOM 0 HD2 ARG A 52 1.405 2.931 13.741 1.00 0.82 H new ATOM 0 HD3 ARG A 52 3.109 3.139 14.093 1.00 0.82 H new ATOM 0 HE ARG A 52 2.581 3.805 11.327 1.00 1.03 H new ATOM 0 HH11 ARG A 52 1.941 5.030 14.582 1.00 2.42 H new ATOM 0 HH12 ARG A 52 2.038 6.726 14.096 1.00 2.42 H new ATOM 0 HH21 ARG A 52 2.837 5.992 10.715 1.00 3.18 H new ATOM 0 HH22 ARG A 52 2.548 7.274 11.896 1.00 3.18 H new ATOM 852 N ARG A 53 0.955 -1.833 12.152 1.00 0.39 N ATOM 853 CA ARG A 53 0.946 -2.916 13.116 1.00 0.57 C ATOM 854 C ARG A 53 1.312 -4.254 12.466 1.00 0.59 C ATOM 855 O ARG A 53 1.689 -5.196 13.160 1.00 0.78 O ATOM 856 CB ARG A 53 -0.412 -2.897 13.823 1.00 0.93 C ATOM 857 CG ARG A 53 -0.454 -3.787 15.065 1.00 1.50 C ATOM 858 CD ARG A 53 -1.458 -3.238 16.098 1.00 2.24 C ATOM 859 NE ARG A 53 -2.411 -4.250 16.581 1.00 2.72 N ATOM 860 CZ ARG A 53 -2.087 -5.358 17.264 1.00 3.46 C ATOM 861 NH1 ARG A 53 -0.801 -5.642 17.493 1.00 4.17 N ATOM 862 NH2 ARG A 53 -3.049 -6.174 17.710 1.00 4.57 N ATOM 0 H ARG A 53 0.025 -1.523 11.871 1.00 0.39 H new ATOM 0 HA ARG A 53 1.719 -2.779 13.872 1.00 0.57 H new ATOM 0 HB2 ARG A 53 -0.652 -1.873 14.109 1.00 0.93 H new ATOM 0 HB3 ARG A 53 -1.183 -3.222 13.124 1.00 0.93 H new ATOM 0 HG2 ARG A 53 -0.735 -4.801 14.782 1.00 1.50 H new ATOM 0 HG3 ARG A 53 0.539 -3.844 15.511 1.00 1.50 H new ATOM 0 HD2 ARG A 53 -0.909 -2.832 16.947 1.00 2.24 H new ATOM 0 HD3 ARG A 53 -2.012 -2.412 15.652 1.00 2.24 H new ATOM 0 HE ARG A 53 -3.399 -4.096 16.380 1.00 2.72 H new ATOM 0 HH11 ARG A 53 -0.072 -5.017 17.149 1.00 4.17 H new ATOM 0 HH12 ARG A 53 -0.549 -6.483 18.012 1.00 4.17 H new ATOM 0 HH21 ARG A 53 -4.029 -5.953 17.531 1.00 4.57 H new ATOM 0 HH22 ARG A 53 -2.803 -7.017 18.229 1.00 4.57 H new ATOM 876 N THR A 54 1.215 -4.348 11.136 1.00 0.51 N ATOM 877 CA THR A 54 1.729 -5.474 10.380 1.00 0.57 C ATOM 878 C THR A 54 3.253 -5.378 10.244 1.00 0.54 C ATOM 879 O THR A 54 3.950 -6.344 10.550 1.00 0.71 O ATOM 880 CB THR A 54 1.023 -5.557 9.016 1.00 0.59 C ATOM 881 OG1 THR A 54 -0.354 -5.805 9.203 1.00 0.64 O ATOM 882 CG2 THR A 54 1.596 -6.691 8.162 1.00 0.71 C ATOM 0 H THR A 54 0.772 -3.634 10.557 1.00 0.51 H new ATOM 0 HA THR A 54 1.516 -6.399 10.915 1.00 0.57 H new ATOM 0 HB THR A 54 1.180 -4.606 8.507 1.00 0.59 H new ATOM 0 HG1 THR A 54 -0.801 -4.978 9.479 1.00 0.64 H new ATOM 0 HG21 THR A 54 1.076 -6.724 7.204 1.00 0.71 H new ATOM 0 HG22 THR A 54 2.659 -6.518 7.992 1.00 0.71 H new ATOM 0 HG23 THR A 54 1.462 -7.640 8.680 1.00 0.71 H new ATOM 890 N CYS A 55 3.782 -4.269 9.710 1.00 0.37 N ATOM 891 CA CYS A 55 5.204 -4.233 9.338 1.00 0.40 C ATOM 892 C CYS A 55 6.109 -3.681 10.435 1.00 0.35 C ATOM 893 O CYS A 55 7.239 -4.148 10.582 1.00 0.42 O ATOM 894 CB CYS A 55 5.441 -3.505 8.017 1.00 0.45 C ATOM 895 SG CYS A 55 4.867 -4.426 6.575 1.00 1.88 S ATOM 0 H CYS A 55 3.266 -3.408 9.530 1.00 0.37 H new ATOM 0 HA CYS A 55 5.484 -5.277 9.201 1.00 0.40 H new ATOM 0 HB2 CYS A 55 4.935 -2.540 8.047 1.00 0.45 H new ATOM 0 HB3 CYS A 55 6.507 -3.303 7.909 1.00 0.45 H new ATOM 900 N VAL A 56 5.627 -2.670 11.151 1.00 0.36 N ATOM 901 CA VAL A 56 6.242 -2.043 12.313 1.00 0.37 C ATOM 902 C VAL A 56 5.603 -2.699 13.553 1.00 0.50 C ATOM 903 O VAL A 56 4.863 -3.674 13.424 1.00 0.58 O ATOM 904 CB VAL A 56 6.002 -0.509 12.235 1.00 0.34 C ATOM 905 CG1 VAL A 56 6.927 0.326 13.136 1.00 0.49 C ATOM 906 CG2 VAL A 56 6.170 0.002 10.794 1.00 0.36 C ATOM 0 H VAL A 56 4.733 -2.238 10.917 1.00 0.36 H new ATOM 0 HA VAL A 56 7.322 -2.185 12.360 1.00 0.37 H new ATOM 0 HB VAL A 56 4.980 -0.377 12.590 1.00 0.34 H new ATOM 0 HG11 VAL A 56 6.691 1.384 13.019 1.00 0.49 H new ATOM 0 HG12 VAL A 56 6.782 0.035 14.176 1.00 0.49 H new ATOM 0 HG13 VAL A 56 7.965 0.152 12.852 1.00 0.49 H new ATOM 0 HG21 VAL A 56 5.997 1.078 10.767 1.00 0.36 H new ATOM 0 HG22 VAL A 56 7.181 -0.212 10.448 1.00 0.36 H new ATOM 0 HG23 VAL A 56 5.451 -0.498 10.145 1.00 0.36 H new ATOM 916 N GLY A 57 5.898 -2.191 14.749 1.00 0.65 N ATOM 917 CA GLY A 57 5.083 -2.460 15.922 1.00 1.05 C ATOM 918 C GLY A 57 3.766 -1.695 15.806 1.00 2.70 C ATOM 919 O GLY A 57 3.804 -0.551 15.351 1.00 3.78 O ATOM 0 H GLY A 57 6.701 -1.588 14.926 1.00 0.65 H new ATOM 0 HA2 GLY A 57 4.890 -3.529 16.008 1.00 1.05 H new ATOM 0 HA3 GLY A 57 5.614 -2.159 16.825 1.00 1.05 H new TER 923 GLY A 57