USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 45:sc= 0.0693 USER MOD Single : A 4 LYS NZ :NH3+ -173:sc=-1.86e-05 (180deg=-0.069) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0818) USER MOD Single : A 11 ASN : amide:sc= -0.286 K(o=-0.29,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0159 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.077) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc=-0.00647 (180deg=-0.162) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.0161 (180deg=-0.203) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.214 -5.374 4.182 1.00 1.48 C HETATM 2 O ACE A 0 12.797 -5.438 5.342 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.099 -4.242 3.741 1.00 1.47 C HETATM 0 H1 ACE A 0 15.053 -4.640 3.394 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.616 -3.697 2.930 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.271 -3.567 4.579 1.00 1.47 H new ATOM 7 N PRO A 1 12.913 -6.306 3.270 1.00 1.47 N ATOM 8 CA PRO A 1 12.127 -6.018 2.065 1.00 1.26 C ATOM 9 C PRO A 1 10.763 -5.424 2.405 1.00 1.14 C ATOM 10 O PRO A 1 10.005 -6.014 3.178 1.00 1.30 O ATOM 11 CB PRO A 1 11.960 -7.395 1.408 1.00 1.51 C ATOM 12 CG PRO A 1 13.070 -8.225 1.949 1.00 1.89 C ATOM 13 CD PRO A 1 13.328 -7.717 3.339 1.00 1.79 C ATOM 0 HA PRO A 1 12.614 -5.284 1.423 1.00 1.26 H new ATOM 0 HB2 PRO A 1 10.990 -7.830 1.648 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.017 -7.322 0.322 1.00 1.51 H new ATOM 0 HG2 PRO A 1 12.797 -9.280 1.964 1.00 1.89 H new ATOM 0 HG3 PRO A 1 13.962 -8.135 1.329 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.752 -8.269 4.082 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.378 -7.814 3.614 1.00 1.79 H new ATOM 21 N PRO A 2 10.444 -4.237 1.859 1.00 0.93 N ATOM 22 CA PRO A 2 9.141 -3.597 2.068 1.00 0.86 C ATOM 23 C PRO A 2 7.989 -4.523 1.687 1.00 0.85 C ATOM 24 O PRO A 2 7.809 -4.849 0.515 1.00 0.90 O ATOM 25 CB PRO A 2 9.179 -2.387 1.127 1.00 0.75 C ATOM 26 CG PRO A 2 10.618 -2.102 0.900 1.00 0.85 C ATOM 27 CD PRO A 2 11.330 -3.424 1.003 1.00 0.86 C ATOM 0 HA PRO A 2 8.976 -3.333 3.113 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.670 -2.605 0.188 1.00 0.75 H new ATOM 0 HB3 PRO A 2 8.675 -1.529 1.572 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.775 -1.651 -0.080 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.997 -1.397 1.640 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.469 -3.881 0.023 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.320 -3.312 1.445 1.00 0.86 H new ATOM 35 N THR A 3 7.233 -4.968 2.676 1.00 0.97 N ATOM 36 CA THR A 3 6.121 -5.870 2.429 1.00 1.05 C ATOM 37 C THR A 3 4.838 -5.089 2.186 1.00 0.79 C ATOM 38 O THR A 3 4.375 -4.352 3.061 1.00 0.75 O ATOM 39 CB THR A 3 5.921 -6.843 3.606 1.00 1.39 C ATOM 40 OG1 THR A 3 6.023 -6.133 4.848 1.00 1.47 O ATOM 41 CG2 THR A 3 6.948 -7.965 3.566 1.00 1.71 C ATOM 0 H THR A 3 7.368 -4.720 3.656 1.00 0.97 H new ATOM 0 HA THR A 3 6.360 -6.449 1.537 1.00 1.05 H new ATOM 0 HB THR A 3 4.928 -7.284 3.520 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.516 -5.297 4.789 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.785 -8.638 4.408 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.845 -8.519 2.633 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.951 -7.543 3.628 1.00 1.71 H new ATOM 49 N LYS A 4 4.274 -5.242 0.998 1.00 0.76 N ATOM 50 CA LYS A 4 3.066 -4.517 0.640 1.00 0.63 C ATOM 51 C LYS A 4 1.826 -5.304 1.058 1.00 0.57 C ATOM 52 O LYS A 4 1.863 -6.534 1.152 1.00 0.69 O ATOM 53 CB LYS A 4 3.016 -4.239 -0.871 1.00 0.83 C ATOM 54 CG LYS A 4 2.732 -5.469 -1.712 1.00 1.02 C ATOM 55 CD LYS A 4 2.534 -5.111 -3.176 1.00 1.29 C ATOM 56 CE LYS A 4 2.085 -6.314 -3.989 1.00 1.72 C ATOM 57 NZ LYS A 4 3.084 -7.415 -3.966 1.00 1.84 N ATOM 0 H LYS A 4 4.632 -5.859 0.269 1.00 0.76 H new ATOM 0 HA LYS A 4 3.082 -3.564 1.169 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.248 -3.491 -1.068 1.00 0.83 H new ATOM 0 HB3 LYS A 4 3.968 -3.809 -1.183 1.00 0.83 H new ATOM 0 HG2 LYS A 4 3.558 -6.174 -1.618 1.00 1.02 H new ATOM 0 HG3 LYS A 4 1.840 -5.970 -1.335 1.00 1.02 H new ATOM 0 HD2 LYS A 4 1.792 -4.317 -3.260 1.00 1.29 H new ATOM 0 HD3 LYS A 4 3.466 -4.721 -3.585 1.00 1.29 H new ATOM 0 HE2 LYS A 4 1.135 -6.680 -3.598 1.00 1.72 H new ATOM 0 HE3 LYS A 4 1.909 -6.008 -5.020 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 2.791 -8.163 -4.626 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 4.014 -7.046 -4.251 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 3.147 -7.807 -3.005 1.00 1.84 H new ATOM 71 N PRO A 5 0.723 -4.597 1.338 1.00 0.52 N ATOM 72 CA PRO A 5 -0.576 -5.228 1.605 1.00 0.58 C ATOM 73 C PRO A 5 -1.185 -5.821 0.335 1.00 0.52 C ATOM 74 O PRO A 5 -0.738 -5.522 -0.774 1.00 0.52 O ATOM 75 CB PRO A 5 -1.427 -4.065 2.120 1.00 0.70 C ATOM 76 CG PRO A 5 -0.812 -2.848 1.525 1.00 0.71 C ATOM 77 CD PRO A 5 0.657 -3.125 1.430 1.00 0.62 C ATOM 0 HA PRO A 5 -0.503 -6.059 2.306 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -2.468 -4.171 1.814 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -1.418 -4.020 3.209 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -1.233 -2.640 0.541 1.00 0.71 H new ATOM 0 HG3 PRO A 5 -1.004 -1.972 2.145 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.100 -2.648 0.556 1.00 0.62 H new ATOM 0 HD3 PRO A 5 1.193 -2.753 2.303 1.00 0.62 H new ATOM 85 N THR A 6 -2.191 -6.668 0.493 1.00 0.61 N ATOM 86 CA THR A 6 -2.840 -7.287 -0.652 1.00 0.65 C ATOM 87 C THR A 6 -3.962 -6.397 -1.183 1.00 0.49 C ATOM 88 O THR A 6 -4.470 -5.524 -0.472 1.00 0.44 O ATOM 89 CB THR A 6 -3.393 -8.690 -0.308 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.714 -9.408 -1.509 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.635 -8.599 0.565 1.00 0.96 C ATOM 0 H THR A 6 -2.574 -6.941 1.398 1.00 0.61 H new ATOM 0 HA THR A 6 -2.083 -7.406 -1.428 1.00 0.65 H new ATOM 0 HB THR A 6 -2.617 -9.221 0.243 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.061 -10.295 -1.277 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.997 -9.603 0.788 1.00 0.96 H new ATOM 0 HG22 THR A 6 -4.389 -8.087 1.495 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.410 -8.042 0.038 1.00 0.96 H new ATOM 99 N LYS A 7 -4.328 -6.622 -2.439 1.00 0.49 N ATOM 100 CA LYS A 7 -5.368 -5.841 -3.101 1.00 0.41 C ATOM 101 C LYS A 7 -6.719 -6.048 -2.419 1.00 0.34 C ATOM 102 O LYS A 7 -7.200 -7.179 -2.316 1.00 0.44 O ATOM 103 CB LYS A 7 -5.463 -6.236 -4.579 1.00 0.55 C ATOM 104 CG LYS A 7 -4.141 -6.142 -5.337 1.00 0.75 C ATOM 105 CD LYS A 7 -3.600 -4.716 -5.394 1.00 0.94 C ATOM 106 CE LYS A 7 -4.531 -3.781 -6.152 1.00 1.39 C ATOM 107 NZ LYS A 7 -4.629 -4.136 -7.591 1.00 1.88 N ATOM 0 H LYS A 7 -3.915 -7.347 -3.026 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.102 -4.786 -3.028 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.836 -7.258 -4.647 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.196 -5.595 -5.069 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.405 -6.788 -4.858 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.280 -6.515 -6.352 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.458 -4.342 -4.380 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.621 -4.719 -5.873 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -5.523 -3.815 -5.702 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -4.172 -2.756 -6.055 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -5.147 -3.390 -8.098 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.674 -4.228 -7.992 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -5.135 -5.039 -7.692 1.00 1.88 H new ATOM 121 N PRO A 8 -7.334 -4.960 -1.929 1.00 0.32 N ATOM 122 CA PRO A 8 -8.642 -5.012 -1.265 1.00 0.36 C ATOM 123 C PRO A 8 -9.727 -5.638 -2.136 1.00 0.31 C ATOM 124 O PRO A 8 -9.907 -5.260 -3.297 1.00 0.35 O ATOM 125 CB PRO A 8 -8.966 -3.540 -0.994 1.00 0.51 C ATOM 126 CG PRO A 8 -7.653 -2.844 -0.981 1.00 0.57 C ATOM 127 CD PRO A 8 -6.787 -3.589 -1.960 1.00 0.44 C ATOM 0 HA PRO A 8 -8.609 -5.632 -0.369 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.619 -3.133 -1.766 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.484 -3.420 -0.042 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.761 -1.799 -1.271 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.214 -2.855 0.017 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.846 -3.156 -2.959 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.738 -3.568 -1.665 1.00 0.44 H new ATOM 135 N GLY A 9 -10.442 -6.599 -1.570 1.00 0.32 N ATOM 136 CA GLY A 9 -11.538 -7.222 -2.278 1.00 0.36 C ATOM 137 C GLY A 9 -12.875 -6.671 -1.837 1.00 0.34 C ATOM 138 O GLY A 9 -13.516 -5.917 -2.566 1.00 0.36 O ATOM 0 H GLY A 9 -10.281 -6.959 -0.629 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.415 -7.064 -3.350 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.515 -8.299 -2.109 1.00 0.36 H new ATOM 142 N ASP A 10 -13.280 -7.023 -0.626 1.00 0.45 N ATOM 143 CA ASP A 10 -14.537 -6.542 -0.065 1.00 0.55 C ATOM 144 C ASP A 10 -14.300 -5.256 0.714 1.00 0.51 C ATOM 145 O ASP A 10 -15.212 -4.460 0.930 1.00 0.57 O ATOM 146 CB ASP A 10 -15.160 -7.602 0.852 1.00 0.77 C ATOM 147 CG ASP A 10 -14.449 -7.721 2.185 1.00 1.58 C ATOM 148 OD1 ASP A 10 -15.090 -7.476 3.229 1.00 2.10 O ATOM 149 OD2 ASP A 10 -13.244 -8.053 2.200 1.00 2.27 O ATOM 0 H ASP A 10 -12.755 -7.643 -0.009 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.228 -6.343 -0.884 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -16.207 -7.355 1.026 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -15.140 -8.568 0.348 1.00 0.77 H new ATOM 154 N ASN A 11 -13.054 -5.058 1.118 1.00 0.46 N ATOM 155 CA ASN A 11 -12.645 -3.868 1.855 1.00 0.48 C ATOM 156 C ASN A 11 -12.276 -2.739 0.900 1.00 0.35 C ATOM 157 O ASN A 11 -11.743 -1.710 1.311 1.00 0.41 O ATOM 158 CB ASN A 11 -11.468 -4.182 2.789 1.00 0.61 C ATOM 159 CG ASN A 11 -10.271 -4.801 2.079 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.420 -5.551 1.112 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.074 -4.496 2.557 1.00 0.94 N ATOM 0 H ASN A 11 -12.296 -5.718 0.945 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.490 -3.543 2.462 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.151 -3.263 3.282 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -11.807 -4.862 3.570 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.237 -4.885 2.123 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -8.989 -3.872 3.359 1.00 0.94 H new ATOM 168 N ALA A 12 -12.575 -2.942 -0.377 1.00 0.24 N ATOM 169 CA ALA A 12 -12.254 -1.977 -1.424 1.00 0.22 C ATOM 170 C ALA A 12 -13.255 -0.822 -1.461 1.00 0.26 C ATOM 171 O ALA A 12 -13.442 -0.184 -2.500 1.00 0.34 O ATOM 172 CB ALA A 12 -12.208 -2.679 -2.771 1.00 0.27 C ATOM 0 H ALA A 12 -13.047 -3.780 -0.717 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.276 -1.551 -1.200 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.968 -1.956 -3.550 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.444 -3.457 -2.750 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.178 -3.129 -2.980 1.00 0.27 H new ATOM 178 N THR A 13 -13.893 -0.554 -0.330 1.00 0.29 N ATOM 179 CA THR A 13 -14.825 0.555 -0.220 1.00 0.36 C ATOM 180 C THR A 13 -14.105 1.880 -0.456 1.00 0.31 C ATOM 181 O THR A 13 -13.022 2.093 0.081 1.00 0.27 O ATOM 182 CB THR A 13 -15.510 0.559 1.156 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.550 0.291 2.187 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.622 -0.475 1.209 1.00 0.56 C ATOM 0 H THR A 13 -13.780 -1.094 0.528 1.00 0.29 H new ATOM 0 HA THR A 13 -15.592 0.432 -0.984 1.00 0.36 H new ATOM 0 HB THR A 13 -15.945 1.546 1.316 1.00 0.44 H new ATOM 0 HG1 THR A 13 -14.996 0.298 3.059 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.092 -0.454 2.192 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.366 -0.248 0.446 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.206 -1.466 1.027 1.00 0.56 H new ATOM 192 N PRO A 14 -14.706 2.774 -1.268 1.00 0.37 N ATOM 193 CA PRO A 14 -14.082 4.024 -1.731 1.00 0.36 C ATOM 194 C PRO A 14 -13.193 4.717 -0.698 1.00 0.32 C ATOM 195 O PRO A 14 -12.032 5.023 -0.982 1.00 0.39 O ATOM 196 CB PRO A 14 -15.292 4.894 -2.058 1.00 0.45 C ATOM 197 CG PRO A 14 -16.348 3.941 -2.501 1.00 0.53 C ATOM 198 CD PRO A 14 -16.071 2.623 -1.809 1.00 0.49 C ATOM 0 HA PRO A 14 -13.401 3.838 -2.562 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.615 5.463 -1.186 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -15.059 5.615 -2.841 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.338 4.314 -2.239 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.329 3.820 -3.584 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.794 2.430 -1.016 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.132 1.787 -2.506 1.00 0.49 H new ATOM 206 N GLU A 15 -13.726 4.943 0.496 1.00 0.35 N ATOM 207 CA GLU A 15 -13.000 5.685 1.525 1.00 0.42 C ATOM 208 C GLU A 15 -11.761 4.926 1.996 1.00 0.34 C ATOM 209 O GLU A 15 -10.680 5.504 2.137 1.00 0.39 O ATOM 210 CB GLU A 15 -13.904 5.997 2.720 1.00 0.61 C ATOM 211 CG GLU A 15 -14.847 7.174 2.504 1.00 0.79 C ATOM 212 CD GLU A 15 -15.878 6.936 1.422 1.00 1.16 C ATOM 213 OE1 GLU A 15 -16.905 6.290 1.700 1.00 1.22 O ATOM 214 OE2 GLU A 15 -15.657 7.383 0.278 1.00 1.60 O ATOM 0 H GLU A 15 -14.654 4.626 0.777 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.676 6.623 1.074 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.495 5.112 2.954 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.279 6.202 3.589 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.360 7.394 3.440 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -14.260 8.056 2.247 1.00 0.79 H new ATOM 221 N LYS A 16 -11.912 3.631 2.213 1.00 0.29 N ATOM 222 CA LYS A 16 -10.822 2.813 2.720 1.00 0.28 C ATOM 223 C LYS A 16 -9.854 2.475 1.590 1.00 0.22 C ATOM 224 O LYS A 16 -8.657 2.279 1.811 1.00 0.26 O ATOM 225 CB LYS A 16 -11.379 1.540 3.366 1.00 0.38 C ATOM 226 CG LYS A 16 -10.362 0.771 4.190 1.00 0.52 C ATOM 227 CD LYS A 16 -11.022 -0.356 4.965 1.00 1.03 C ATOM 228 CE LYS A 16 -10.066 -0.977 5.970 1.00 1.36 C ATOM 229 NZ LYS A 16 -10.739 -1.999 6.815 1.00 1.90 N ATOM 0 H LYS A 16 -12.780 3.122 2.046 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.276 3.371 3.481 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.221 1.807 4.004 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.766 0.887 2.584 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.593 0.363 3.534 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.864 1.449 4.883 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.901 0.025 5.485 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -11.369 -1.121 4.271 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -9.231 -1.436 5.441 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -9.650 -0.196 6.606 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -10.054 -2.399 7.487 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -11.521 -1.556 7.339 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -11.114 -2.757 6.210 1.00 1.90 H new ATOM 243 N LEU A 17 -10.385 2.438 0.374 1.00 0.19 N ATOM 244 CA LEU A 17 -9.588 2.203 -0.820 1.00 0.21 C ATOM 245 C LEU A 17 -8.634 3.372 -1.046 1.00 0.21 C ATOM 246 O LEU A 17 -7.501 3.194 -1.498 1.00 0.26 O ATOM 247 CB LEU A 17 -10.514 2.027 -2.027 1.00 0.26 C ATOM 248 CG LEU A 17 -9.841 1.609 -3.331 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.147 0.268 -3.166 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.872 1.533 -4.440 1.00 0.41 C ATOM 0 H LEU A 17 -11.379 2.570 0.190 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.999 1.295 -0.691 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.268 1.282 -1.775 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -11.039 2.967 -2.197 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.090 2.354 -3.593 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.673 -0.014 -4.106 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.390 0.344 -2.386 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.880 -0.489 -2.888 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.386 1.234 -5.369 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.635 0.800 -4.178 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.337 2.510 -4.572 1.00 0.41 H new ATOM 262 N ALA A 18 -9.101 4.567 -0.706 1.00 0.21 N ATOM 263 CA ALA A 18 -8.292 5.769 -0.810 1.00 0.26 C ATOM 264 C ALA A 18 -7.150 5.729 0.196 1.00 0.26 C ATOM 265 O ALA A 18 -6.013 6.087 -0.123 1.00 0.31 O ATOM 266 CB ALA A 18 -9.156 6.999 -0.591 1.00 0.32 C ATOM 0 H ALA A 18 -10.045 4.727 -0.353 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.863 5.819 -1.811 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.540 7.895 -0.671 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.942 7.030 -1.345 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.606 6.955 0.401 1.00 0.32 H new ATOM 272 N LYS A 19 -7.464 5.284 1.412 1.00 0.26 N ATOM 273 CA LYS A 19 -6.451 5.088 2.442 1.00 0.32 C ATOM 274 C LYS A 19 -5.422 4.065 1.977 1.00 0.29 C ATOM 275 O LYS A 19 -4.223 4.231 2.194 1.00 0.34 O ATOM 276 CB LYS A 19 -7.088 4.620 3.757 1.00 0.40 C ATOM 277 CG LYS A 19 -6.060 4.257 4.818 1.00 0.58 C ATOM 278 CD LYS A 19 -6.709 3.783 6.109 1.00 1.26 C ATOM 279 CE LYS A 19 -5.659 3.308 7.100 1.00 1.57 C ATOM 280 NZ LYS A 19 -6.249 2.891 8.399 1.00 2.18 N ATOM 0 H LYS A 19 -8.413 5.053 1.706 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.958 6.044 2.618 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.736 5.408 4.141 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.721 3.754 3.560 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.405 3.475 4.434 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.433 5.124 5.026 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.289 4.594 6.548 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -7.406 2.973 5.895 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -5.110 2.471 6.669 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -4.938 4.108 7.272 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -5.492 2.576 9.039 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -6.751 3.695 8.826 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -6.917 2.110 8.242 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.034 1.981 0.790 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.872 0.879 0.130 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.057 -0.221 -0.480 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.454 -1.176 0.317 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.883 -0.292 -1.852 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.692 -2.182 -0.241 1.00 1.24 C HETATM 300 CE1 4PH A 20 -4.119 -1.293 -2.417 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.523 -2.235 -1.607 1.00 0.38 C HETATM 302 C 4PH A 20 -4.044 2.586 -0.206 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.705 -3.207 -2.168 1.00 0.43 C HETATM 304 O 4PH A 20 -2.842 2.370 -0.099 1.00 0.28 O HETATM 305 N 4PH A 20 -5.903 3.013 1.328 1.00 0.24 N HETATM 0 H33B 4PH A 20 -1.692 -3.097 -1.782 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -3.086 -4.196 -1.911 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -3.225 -2.932 0.397 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.988 -1.338 -3.498 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -4.582 -1.134 1.399 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -5.355 0.452 -2.494 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.543 0.451 0.875 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.498 1.326 -0.643 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.464 1.536 1.606 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.694 -3.092 -3.252 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.915 2.929 1.232 1.00 0.24 H new ATOM 317 N GLN A 21 -4.550 3.369 -1.155 1.00 0.26 N ATOM 318 CA GLN A 21 -3.695 4.034 -2.137 1.00 0.30 C ATOM 319 C GLN A 21 -2.690 4.962 -1.458 1.00 0.31 C ATOM 320 O GLN A 21 -1.560 5.116 -1.924 1.00 0.34 O ATOM 321 CB GLN A 21 -4.543 4.820 -3.139 1.00 0.35 C ATOM 322 CG GLN A 21 -5.356 3.935 -4.066 1.00 0.40 C ATOM 323 CD GLN A 21 -4.488 3.175 -5.051 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.231 3.644 -6.160 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.022 1.999 -4.659 1.00 0.55 N ATOM 0 H GLN A 21 -5.546 3.559 -1.266 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.139 3.263 -2.671 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.218 5.479 -2.594 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.890 5.456 -3.736 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.933 3.226 -3.473 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -6.071 4.548 -4.614 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.255 1.641 -3.733 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.430 1.451 -5.283 1.00 0.55 H new ATOM 334 N ALA A 22 -3.104 5.566 -0.353 1.00 0.33 N ATOM 335 CA ALA A 22 -2.240 6.455 0.407 1.00 0.38 C ATOM 336 C ALA A 22 -1.128 5.672 1.093 1.00 0.36 C ATOM 337 O ALA A 22 0.025 6.102 1.129 1.00 0.39 O ATOM 338 CB ALA A 22 -3.057 7.224 1.431 1.00 0.47 C ATOM 0 H ALA A 22 -4.039 5.455 0.038 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.780 7.164 -0.282 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.402 7.887 1.996 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.818 7.814 0.920 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.538 6.523 2.113 1.00 0.47 H new ATOM 344 N ASP A 23 -1.480 4.511 1.622 1.00 0.35 N ATOM 345 CA ASP A 23 -0.513 3.660 2.303 1.00 0.39 C ATOM 346 C ASP A 23 0.454 3.039 1.297 1.00 0.33 C ATOM 347 O ASP A 23 1.629 2.820 1.598 1.00 0.37 O ATOM 348 CB ASP A 23 -1.226 2.571 3.113 1.00 0.47 C ATOM 349 CG ASP A 23 -0.266 1.761 3.955 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.326 2.329 4.895 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.108 0.550 3.694 1.00 0.59 O ATOM 0 H ASP A 23 -2.428 4.135 1.594 1.00 0.35 H new ATOM 0 HA ASP A 23 0.061 4.277 2.995 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.973 3.032 3.759 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.760 1.906 2.433 1.00 0.47 H new ATOM 356 N LEU A 24 -0.037 2.772 0.091 1.00 0.29 N ATOM 357 CA LEU A 24 0.813 2.273 -0.988 1.00 0.29 C ATOM 358 C LEU A 24 1.831 3.318 -1.408 1.00 0.27 C ATOM 359 O LEU A 24 2.927 2.980 -1.848 1.00 0.28 O ATOM 360 CB LEU A 24 -0.015 1.826 -2.198 1.00 0.34 C ATOM 361 CG LEU A 24 -0.497 0.371 -2.173 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.657 -0.578 -2.455 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.128 0.032 -0.837 1.00 0.80 C ATOM 0 H LEU A 24 -1.017 2.892 -0.165 1.00 0.29 H new ATOM 0 HA LEU A 24 1.345 1.403 -0.602 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.886 2.477 -2.279 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.581 1.977 -3.098 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.250 0.255 -2.952 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.296 -1.606 -2.433 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.075 -0.361 -3.438 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.429 -0.448 -1.696 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.462 -1.006 -0.845 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.395 0.171 -0.043 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -1.982 0.686 -0.661 1.00 0.80 H new ATOM 375 N ALA A 25 1.472 4.586 -1.261 1.00 0.30 N ATOM 376 CA ALA A 25 2.399 5.672 -1.545 1.00 0.35 C ATOM 377 C ALA A 25 3.604 5.595 -0.618 1.00 0.34 C ATOM 378 O ALA A 25 4.737 5.843 -1.032 1.00 0.39 O ATOM 379 CB ALA A 25 1.705 7.015 -1.408 1.00 0.42 C ATOM 0 H ALA A 25 0.549 4.887 -0.948 1.00 0.30 H new ATOM 0 HA ALA A 25 2.747 5.571 -2.573 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.414 7.814 -1.624 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.873 7.068 -2.110 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.329 7.128 -0.391 1.00 0.42 H new ATOM 385 N LYS A 26 3.354 5.222 0.634 1.00 0.34 N ATOM 386 CA LYS A 26 4.423 5.044 1.607 1.00 0.38 C ATOM 387 C LYS A 26 5.280 3.840 1.232 1.00 0.30 C ATOM 388 O LYS A 26 6.508 3.880 1.325 1.00 0.32 O ATOM 389 CB LYS A 26 3.850 4.872 3.019 1.00 0.48 C ATOM 390 CG LYS A 26 3.355 6.168 3.648 1.00 0.64 C ATOM 391 CD LYS A 26 4.505 7.119 3.942 1.00 1.38 C ATOM 392 CE LYS A 26 4.020 8.417 4.569 1.00 1.84 C ATOM 393 NZ LYS A 26 3.103 9.165 3.671 1.00 2.44 N ATOM 0 H LYS A 26 2.419 5.037 0.997 1.00 0.34 H new ATOM 0 HA LYS A 26 5.048 5.937 1.599 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.025 4.160 2.981 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.617 4.438 3.661 1.00 0.48 H new ATOM 0 HG2 LYS A 26 2.644 6.651 2.977 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.821 5.945 4.572 1.00 0.64 H new ATOM 0 HD2 LYS A 26 5.215 6.635 4.613 1.00 1.38 H new ATOM 0 HD3 LYS A 26 5.039 7.339 3.018 1.00 1.38 H new ATOM 0 HE2 LYS A 26 3.509 8.197 5.506 1.00 1.84 H new ATOM 0 HE3 LYS A 26 4.878 9.043 4.813 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 2.959 10.125 4.044 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 3.519 9.222 2.719 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 2.188 8.673 3.621 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.303 1.572 0.347 1.00 0.24 C HETATM 408 CB 4PH A 27 4.279 0.476 0.025 1.00 0.29 C HETATM 409 CG 4PH A 27 4.835 -0.681 -0.757 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.432 -0.900 -2.064 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.751 -1.552 -0.191 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.932 -1.961 -2.790 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.254 -2.614 -0.915 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.842 -2.814 -2.211 1.00 0.44 C HETATM 415 C 4PH A 27 6.182 1.854 -0.866 1.00 0.18 C HETATM 416 C33 4PH A 27 6.343 -3.886 -2.934 1.00 0.52 C HETATM 417 O 4PH A 27 7.347 1.470 -0.894 1.00 0.20 O HETATM 418 N 4PH A 27 4.618 2.782 0.786 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.523 -4.539 -3.232 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.855 -3.518 -3.823 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.607 -2.123 -3.818 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.976 -3.292 -0.460 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.711 -0.225 -2.525 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.078 -1.397 0.837 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.861 0.100 0.959 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.457 0.918 -0.538 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.947 1.227 1.156 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.045 -4.445 -2.316 1.00 0.52 H new HETATM 0 H 4PH A 27 3.600 2.801 0.839 1.00 0.25 H new ATOM 430 N GLN A 28 5.624 2.537 -1.859 1.00 0.18 N ATOM 431 CA GLN A 28 6.361 2.854 -3.078 1.00 0.23 C ATOM 432 C GLN A 28 7.542 3.777 -2.782 1.00 0.23 C ATOM 433 O GLN A 28 8.589 3.686 -3.424 1.00 0.31 O ATOM 434 CB GLN A 28 5.434 3.488 -4.119 1.00 0.32 C ATOM 435 CG GLN A 28 4.425 2.509 -4.714 1.00 0.39 C ATOM 436 CD GLN A 28 3.461 3.177 -5.675 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.792 4.176 -6.314 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.266 2.619 -5.797 1.00 1.75 N ATOM 0 H GLN A 28 4.664 2.882 -1.845 1.00 0.18 H new ATOM 0 HA GLN A 28 6.754 1.922 -3.484 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.896 4.316 -3.658 1.00 0.32 H new ATOM 0 HB3 GLN A 28 6.038 3.908 -4.923 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.959 1.714 -5.235 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.861 2.039 -3.908 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.031 1.791 -5.249 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.581 3.017 -6.439 1.00 1.75 H new ATOM 447 N LYS A 29 7.371 4.655 -1.799 1.00 0.23 N ATOM 448 CA LYS A 29 8.442 5.546 -1.369 1.00 0.30 C ATOM 449 C LYS A 29 9.583 4.741 -0.759 1.00 0.25 C ATOM 450 O LYS A 29 10.755 4.963 -1.071 1.00 0.31 O ATOM 451 CB LYS A 29 7.914 6.562 -0.347 1.00 0.43 C ATOM 452 CG LYS A 29 8.984 7.482 0.224 1.00 0.56 C ATOM 453 CD LYS A 29 8.406 8.430 1.262 1.00 1.39 C ATOM 454 CE LYS A 29 9.487 9.293 1.898 1.00 1.98 C ATOM 455 NZ LYS A 29 10.467 8.482 2.673 1.00 2.62 N ATOM 0 H LYS A 29 6.498 4.768 -1.284 1.00 0.23 H new ATOM 0 HA LYS A 29 8.814 6.085 -2.240 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.142 7.169 -0.820 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.438 6.023 0.472 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.776 6.885 0.676 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.439 8.057 -0.582 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.658 9.070 0.794 1.00 1.39 H new ATOM 0 HD3 LYS A 29 7.896 7.856 2.036 1.00 1.39 H new ATOM 0 HE2 LYS A 29 10.011 9.848 1.120 1.00 1.98 H new ATOM 0 HE3 LYS A 29 9.023 10.027 2.557 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 11.048 9.111 3.263 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 9.957 7.809 3.281 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 11.081 7.959 2.016 1.00 2.62 H new ATOM 469 N ASP A 30 9.226 3.789 0.094 1.00 0.23 N ATOM 470 CA ASP A 30 10.214 2.964 0.782 1.00 0.30 C ATOM 471 C ASP A 30 10.809 1.928 -0.171 1.00 0.30 C ATOM 472 O ASP A 30 11.958 1.518 -0.021 1.00 0.38 O ATOM 473 CB ASP A 30 9.579 2.280 2.000 1.00 0.41 C ATOM 474 CG ASP A 30 10.564 1.441 2.788 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.676 1.927 3.078 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.214 0.301 3.156 1.00 0.67 O ATOM 0 H ASP A 30 8.258 3.568 0.327 1.00 0.23 H new ATOM 0 HA ASP A 30 11.022 3.608 1.129 1.00 0.30 H new ATOM 0 HB2 ASP A 30 9.152 3.040 2.655 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.756 1.647 1.667 1.00 0.41 H new ATOM 481 N LEU A 31 10.025 1.526 -1.163 1.00 0.26 N ATOM 482 CA LEU A 31 10.486 0.585 -2.176 1.00 0.35 C ATOM 483 C LEU A 31 11.619 1.217 -2.982 1.00 0.38 C ATOM 484 O LEU A 31 12.599 0.556 -3.324 1.00 0.47 O ATOM 485 CB LEU A 31 9.319 0.196 -3.101 1.00 0.38 C ATOM 486 CG LEU A 31 9.421 -1.168 -3.800 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.564 -1.202 -4.799 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.582 -2.273 -2.772 1.00 1.09 C ATOM 0 H LEU A 31 9.062 1.839 -1.288 1.00 0.26 H new ATOM 0 HA LEU A 31 10.858 -0.317 -1.691 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.400 0.211 -2.515 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.221 0.965 -3.867 1.00 0.38 H new ATOM 0 HG LEU A 31 8.496 -1.329 -4.354 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.604 -2.183 -5.273 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.405 -0.438 -5.560 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.504 -1.010 -4.283 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.653 -3.235 -3.280 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.489 -2.101 -2.192 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.720 -2.278 -2.105 1.00 1.09 H new ATOM 500 N ALA A 32 11.479 2.508 -3.263 1.00 0.38 N ATOM 501 CA ALA A 32 12.496 3.261 -3.987 1.00 0.47 C ATOM 502 C ALA A 32 13.824 3.247 -3.241 1.00 0.48 C ATOM 503 O ALA A 32 14.892 3.259 -3.849 1.00 0.59 O ATOM 504 CB ALA A 32 12.026 4.687 -4.208 1.00 0.54 C ATOM 0 H ALA A 32 10.663 3.059 -2.997 1.00 0.38 H new ATOM 0 HA ALA A 32 12.652 2.784 -4.955 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.792 5.243 -4.749 1.00 0.54 H new ATOM 0 HB2 ALA A 32 11.104 4.680 -4.789 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.845 5.164 -3.245 1.00 0.54 H new ATOM 510 N ASP A 33 13.742 3.219 -1.918 1.00 0.44 N ATOM 511 CA ASP A 33 14.928 3.131 -1.069 1.00 0.54 C ATOM 512 C ASP A 33 15.550 1.741 -1.160 1.00 0.58 C ATOM 513 O ASP A 33 16.774 1.592 -1.181 1.00 0.72 O ATOM 514 CB ASP A 33 14.567 3.454 0.387 1.00 0.61 C ATOM 515 CG ASP A 33 15.700 3.167 1.353 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.637 3.988 1.442 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.648 2.126 2.040 1.00 0.82 O ATOM 0 H ASP A 33 12.862 3.256 -1.404 1.00 0.44 H new ATOM 0 HA ASP A 33 15.657 3.861 -1.420 1.00 0.54 H new ATOM 0 HB2 ASP A 33 14.289 4.505 0.463 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.692 2.872 0.677 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.126 -0.653 -1.309 1.00 0.64 C HETATM 523 CB 4PH A 34 13.923 -1.579 -1.110 1.00 0.63 C HETATM 524 CG 4PH A 34 14.257 -3.044 -1.132 1.00 0.76 C HETATM 525 CD2 4PH A 34 13.753 -3.872 -2.126 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.057 -3.598 -0.148 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.048 -5.221 -2.137 1.00 1.77 C HETATM 528 CE1 4PH A 34 15.353 -4.947 -0.153 1.00 1.26 C HETATM 529 CZ 4PH A 34 14.846 -5.754 -1.149 1.00 1.04 C HETATM 530 C 4PH A 34 15.796 -0.939 -2.651 1.00 0.74 C HETATM 531 C33 4PH A 34 15.130 -7.112 -1.152 1.00 1.19 C HETATM 532 O 4PH A 34 15.153 -0.913 -3.703 1.00 1.40 O HETATM 533 N 4PH A 34 14.692 0.733 -1.228 1.00 0.53 N HETATM 0 H33B 4PH A 34 14.201 -7.678 -1.078 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.642 -7.375 -2.078 1.00 1.19 H new HETATM 0 HE2 4PH A 34 13.651 -5.861 -2.925 1.00 1.77 H new HETATM 0 HE1 4PH A 34 15.985 -5.372 0.627 1.00 1.26 H new HETATM 0 HD2 4PH A 34 13.118 -3.453 -2.906 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.458 -2.962 0.641 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.450 -1.341 -0.157 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.189 -1.374 -1.890 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.858 -0.835 -0.522 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.770 -7.352 -0.303 1.00 1.19 H new HETATM 0 H 4PH A 34 13.710 0.951 -1.060 1.00 0.53 H new HETATM 545 N NH2 A 35 17.092 -1.207 -2.611 1.00 1.30 N TER 548 NH2 A 35