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 40:sc= 0.0717 USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0262 (180deg=-0.208) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= -0.0268 (180deg=-0.16) USER MOD Single : A 11 ASN : amide:sc= -2.23! C(o=-2.2!,f=-13!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= -0.0199 (180deg=-0.191) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0181 (180deg=-0.218) USER MOD Single : A 21 GLN : amide:sc= -0.531 X(o=-0.53,f=-0.14) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.211 X(o=-0.21,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.498 -3.198 6.797 1.00 1.48 C HETATM 2 O ACE A 0 11.943 -2.672 7.764 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.515 -2.447 5.986 1.00 1.47 C HETATM 0 H1 ACE A 0 14.468 -2.974 6.020 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.176 -2.376 4.953 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.640 -1.445 6.396 1.00 1.47 H new ATOM 7 N PRO A 1 12.226 -4.454 6.422 1.00 1.47 N ATOM 8 CA PRO A 1 11.537 -4.784 5.169 1.00 1.26 C ATOM 9 C PRO A 1 10.171 -4.101 5.070 1.00 1.14 C ATOM 10 O PRO A 1 9.383 -4.144 6.018 1.00 1.30 O ATOM 11 CB PRO A 1 11.367 -6.311 5.242 1.00 1.51 C ATOM 12 CG PRO A 1 11.621 -6.678 6.663 1.00 1.89 C ATOM 13 CD PRO A 1 12.590 -5.655 7.180 1.00 1.79 C ATOM 0 HA PRO A 1 12.095 -4.448 4.295 1.00 1.26 H new ATOM 0 HB2 PRO A 1 10.365 -6.608 4.934 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.068 -6.815 4.576 1.00 1.51 H new ATOM 0 HG2 PRO A 1 10.697 -6.669 7.241 1.00 1.89 H new ATOM 0 HG3 PRO A 1 12.035 -7.683 6.740 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.484 -5.503 8.254 1.00 1.79 H new ATOM 0 HD3 PRO A 1 13.624 -5.949 7.000 1.00 1.79 H new ATOM 21 N PRO A 2 9.870 -3.459 3.928 1.00 0.93 N ATOM 22 CA PRO A 2 8.591 -2.780 3.723 1.00 0.86 C ATOM 23 C PRO A 2 7.446 -3.772 3.541 1.00 0.85 C ATOM 24 O PRO A 2 7.453 -4.571 2.605 1.00 0.90 O ATOM 25 CB PRO A 2 8.790 -1.971 2.430 1.00 0.75 C ATOM 26 CG PRO A 2 10.226 -2.115 2.056 1.00 0.85 C ATOM 27 CD PRO A 2 10.738 -3.348 2.747 1.00 0.86 C ATOM 0 HA PRO A 2 8.325 -2.164 4.582 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.143 -2.344 1.636 1.00 0.75 H new ATOM 0 HB3 PRO A 2 8.533 -0.923 2.585 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.336 -2.205 0.975 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.794 -1.237 2.362 1.00 0.85 H new ATOM 0 HD2 PRO A 2 10.662 -4.228 2.108 1.00 0.86 H new ATOM 0 HD3 PRO A 2 11.787 -3.246 3.027 1.00 0.86 H new ATOM 35 N THR A 3 6.469 -3.724 4.437 1.00 0.97 N ATOM 36 CA THR A 3 5.320 -4.605 4.347 1.00 1.05 C ATOM 37 C THR A 3 4.422 -4.202 3.184 1.00 0.79 C ATOM 38 O THR A 3 3.926 -3.073 3.132 1.00 0.75 O ATOM 39 CB THR A 3 4.507 -4.599 5.657 1.00 1.39 C ATOM 40 OG1 THR A 3 4.338 -3.254 6.126 1.00 1.47 O ATOM 41 CG2 THR A 3 5.192 -5.437 6.725 1.00 1.71 C ATOM 0 H THR A 3 6.452 -3.085 5.232 1.00 0.97 H new ATOM 0 HA THR A 3 5.694 -5.614 4.176 1.00 1.05 H new ATOM 0 HB THR A 3 3.529 -5.034 5.453 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.159 -2.662 5.365 1.00 1.47 H new ATOM 0 HG21 THR A 3 4.599 -5.417 7.639 1.00 1.71 H new ATOM 0 HG22 THR A 3 5.286 -6.465 6.376 1.00 1.71 H new ATOM 0 HG23 THR A 3 6.183 -5.030 6.926 1.00 1.71 H new ATOM 49 N LYS A 4 4.245 -5.108 2.233 1.00 0.76 N ATOM 50 CA LYS A 4 3.383 -4.842 1.094 1.00 0.63 C ATOM 51 C LYS A 4 1.919 -4.888 1.527 1.00 0.57 C ATOM 52 O LYS A 4 1.524 -5.745 2.322 1.00 0.69 O ATOM 53 CB LYS A 4 3.641 -5.842 -0.046 1.00 0.83 C ATOM 54 CG LYS A 4 3.116 -7.237 0.228 1.00 1.02 C ATOM 55 CD LYS A 4 3.400 -8.177 -0.931 1.00 1.29 C ATOM 56 CE LYS A 4 2.816 -9.556 -0.684 1.00 1.72 C ATOM 57 NZ LYS A 4 1.329 -9.533 -0.619 1.00 1.84 N ATOM 0 H LYS A 4 4.685 -6.028 2.228 1.00 0.76 H new ATOM 0 HA LYS A 4 3.611 -3.845 0.717 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.180 -5.464 -0.959 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.714 -5.898 -0.231 1.00 0.83 H new ATOM 0 HG2 LYS A 4 3.576 -7.628 1.136 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.042 -7.194 0.408 1.00 1.02 H new ATOM 0 HD2 LYS A 4 2.982 -7.762 -1.848 1.00 1.29 H new ATOM 0 HD3 LYS A 4 4.477 -8.258 -1.080 1.00 1.29 H new ATOM 0 HE2 LYS A 4 3.133 -10.231 -1.479 1.00 1.72 H new ATOM 0 HE3 LYS A 4 3.213 -9.955 0.250 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 0.963 -10.504 -0.688 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 1.027 -9.112 0.283 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 0.956 -8.966 -1.407 1.00 1.84 H new ATOM 71 N PRO A 5 1.103 -3.952 1.036 1.00 0.52 N ATOM 72 CA PRO A 5 -0.320 -3.880 1.386 1.00 0.58 C ATOM 73 C PRO A 5 -1.133 -5.002 0.749 1.00 0.52 C ATOM 74 O PRO A 5 -0.761 -5.535 -0.297 1.00 0.52 O ATOM 75 CB PRO A 5 -0.742 -2.528 0.820 1.00 0.70 C ATOM 76 CG PRO A 5 0.189 -2.278 -0.308 1.00 0.71 C ATOM 77 CD PRO A 5 1.499 -2.877 0.104 1.00 0.62 C ATOM 0 HA PRO A 5 -0.487 -3.986 2.458 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.778 -2.548 0.480 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.669 -1.744 1.574 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.178 -2.735 -1.227 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.291 -1.210 -0.502 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.049 -3.269 -0.752 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.143 -2.142 0.588 1.00 0.62 H new ATOM 85 N THR A 6 -2.240 -5.356 1.383 1.00 0.61 N ATOM 86 CA THR A 6 -3.101 -6.406 0.869 1.00 0.65 C ATOM 87 C THR A 6 -4.111 -5.822 -0.117 1.00 0.49 C ATOM 88 O THR A 6 -4.675 -4.747 0.115 1.00 0.44 O ATOM 89 CB THR A 6 -3.821 -7.169 2.007 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.573 -8.267 1.476 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.746 -6.257 2.799 1.00 0.96 C ATOM 0 H THR A 6 -2.562 -4.932 2.253 1.00 0.61 H new ATOM 0 HA THR A 6 -2.473 -7.127 0.346 1.00 0.65 H new ATOM 0 HB THR A 6 -3.052 -7.545 2.681 1.00 0.88 H new ATOM 0 HG1 THR A 6 -5.021 -8.741 2.208 1.00 1.00 H new ATOM 0 HG21 THR A 6 -5.233 -6.829 3.589 1.00 0.96 H new ATOM 0 HG22 THR A 6 -4.166 -5.447 3.242 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.502 -5.840 2.134 1.00 0.96 H new ATOM 99 N LYS A 7 -4.312 -6.532 -1.221 1.00 0.49 N ATOM 100 CA LYS A 7 -5.160 -6.071 -2.317 1.00 0.41 C ATOM 101 C LYS A 7 -6.576 -5.758 -1.840 1.00 0.34 C ATOM 102 O LYS A 7 -7.132 -6.482 -1.012 1.00 0.44 O ATOM 103 CB LYS A 7 -5.224 -7.140 -3.410 1.00 0.55 C ATOM 104 CG LYS A 7 -3.865 -7.624 -3.894 1.00 0.75 C ATOM 105 CD LYS A 7 -3.104 -6.554 -4.670 1.00 0.94 C ATOM 106 CE LYS A 7 -3.853 -6.109 -5.921 1.00 1.39 C ATOM 107 NZ LYS A 7 -4.158 -7.251 -6.826 1.00 1.88 N ATOM 0 H LYS A 7 -3.891 -7.447 -1.383 1.00 0.49 H new ATOM 0 HA LYS A 7 -4.720 -5.155 -2.712 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.788 -7.994 -3.034 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -5.778 -6.741 -4.260 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.269 -7.939 -3.037 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.000 -8.500 -4.528 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -2.933 -5.692 -4.025 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.125 -6.940 -4.953 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -4.782 -5.618 -5.632 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -3.256 -5.371 -6.457 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -4.496 -6.889 -7.740 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.297 -7.816 -6.975 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -4.894 -7.848 -6.396 1.00 1.88 H new ATOM 121 N PRO A 8 -7.178 -4.666 -2.342 1.00 0.32 N ATOM 122 CA PRO A 8 -8.556 -4.313 -2.023 1.00 0.36 C ATOM 123 C PRO A 8 -9.572 -5.156 -2.790 1.00 0.31 C ATOM 124 O PRO A 8 -9.869 -4.892 -3.956 1.00 0.35 O ATOM 125 CB PRO A 8 -8.669 -2.836 -2.431 1.00 0.51 C ATOM 126 CG PRO A 8 -7.301 -2.414 -2.854 1.00 0.57 C ATOM 127 CD PRO A 8 -6.572 -3.670 -3.233 1.00 0.44 C ATOM 0 HA PRO A 8 -8.776 -4.491 -0.970 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.384 -2.711 -3.244 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.024 -2.228 -1.598 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.350 -1.724 -3.696 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -6.787 -1.895 -2.045 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.717 -3.923 -4.283 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.498 -3.581 -3.072 1.00 0.44 H new ATOM 135 N GLY A 9 -10.067 -6.194 -2.135 1.00 0.32 N ATOM 136 CA GLY A 9 -11.156 -6.977 -2.683 1.00 0.36 C ATOM 137 C GLY A 9 -12.467 -6.590 -2.038 1.00 0.34 C ATOM 138 O GLY A 9 -13.319 -5.958 -2.662 1.00 0.36 O ATOM 0 H GLY A 9 -9.731 -6.511 -1.226 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.215 -6.823 -3.760 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -10.965 -8.038 -2.523 1.00 0.36 H new ATOM 142 N ASP A 10 -12.617 -6.954 -0.773 1.00 0.45 N ATOM 143 CA ASP A 10 -13.751 -6.501 0.029 1.00 0.55 C ATOM 144 C ASP A 10 -13.403 -5.164 0.663 1.00 0.51 C ATOM 145 O ASP A 10 -14.247 -4.282 0.811 1.00 0.57 O ATOM 146 CB ASP A 10 -14.092 -7.522 1.116 1.00 0.77 C ATOM 147 CG ASP A 10 -15.218 -7.052 2.015 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.395 -7.308 1.682 1.00 2.10 O ATOM 149 OD2 ASP A 10 -14.934 -6.428 3.058 1.00 2.27 O ATOM 0 H ASP A 10 -11.967 -7.563 -0.276 1.00 0.45 H new ATOM 0 HA ASP A 10 -14.623 -6.392 -0.616 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.373 -8.466 0.649 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -13.205 -7.716 1.720 1.00 0.77 H new ATOM 154 N ASN A 11 -12.129 -5.025 1.000 1.00 0.46 N ATOM 155 CA ASN A 11 -11.575 -3.800 1.570 1.00 0.48 C ATOM 156 C ASN A 11 -11.451 -2.697 0.517 1.00 0.35 C ATOM 157 O ASN A 11 -10.831 -1.662 0.757 1.00 0.41 O ATOM 158 CB ASN A 11 -10.206 -4.074 2.223 1.00 0.61 C ATOM 159 CG ASN A 11 -9.231 -4.834 1.325 1.00 0.59 C ATOM 160 OD1 ASN A 11 -9.629 -5.662 0.509 1.00 0.76 O ATOM 161 ND2 ASN A 11 -7.943 -4.566 1.473 1.00 0.94 N ATOM 0 H ASN A 11 -11.440 -5.768 0.885 1.00 0.46 H new ATOM 0 HA ASN A 11 -12.267 -3.453 2.338 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -9.755 -3.124 2.510 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -10.359 -4.644 3.140 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -7.252 -5.052 0.901 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -7.642 -3.873 2.159 1.00 0.94 H new ATOM 168 N ALA A 12 -12.040 -2.929 -0.650 1.00 0.24 N ATOM 169 CA ALA A 12 -12.008 -1.970 -1.745 1.00 0.22 C ATOM 170 C ALA A 12 -13.116 -0.930 -1.618 1.00 0.26 C ATOM 171 O ALA A 12 -13.508 -0.308 -2.607 1.00 0.34 O ATOM 172 CB ALA A 12 -12.126 -2.689 -3.076 1.00 0.27 C ATOM 0 H ALA A 12 -12.552 -3.785 -0.863 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.052 -1.449 -1.697 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -12.101 -1.961 -3.887 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.295 -3.386 -3.188 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.067 -3.238 -3.111 1.00 0.27 H new ATOM 178 N THR A 13 -13.613 -0.739 -0.406 1.00 0.29 N ATOM 179 CA THR A 13 -14.625 0.272 -0.159 1.00 0.36 C ATOM 180 C THR A 13 -14.044 1.654 -0.431 1.00 0.31 C ATOM 181 O THR A 13 -12.915 1.933 -0.040 1.00 0.27 O ATOM 182 CB THR A 13 -15.159 0.197 1.285 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.071 0.157 2.220 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.038 -1.028 1.469 1.00 0.56 C ATOM 0 H THR A 13 -13.332 -1.270 0.419 1.00 0.29 H new ATOM 0 HA THR A 13 -15.462 0.087 -0.832 1.00 0.36 H new ATOM 0 HB THR A 13 -15.756 1.089 1.471 1.00 0.44 H new ATOM 0 HG1 THR A 13 -14.425 0.111 3.133 1.00 0.45 H new ATOM 0 HG21 THR A 13 -16.405 -1.062 2.495 1.00 0.56 H new ATOM 0 HG22 THR A 13 -16.884 -0.975 0.783 1.00 0.56 H new ATOM 0 HG23 THR A 13 -15.458 -1.927 1.261 1.00 0.56 H new ATOM 192 N PRO A 14 -14.798 2.524 -1.127 1.00 0.37 N ATOM 193 CA PRO A 14 -14.328 3.853 -1.548 1.00 0.36 C ATOM 194 C PRO A 14 -13.558 4.614 -0.466 1.00 0.32 C ATOM 195 O PRO A 14 -12.605 5.335 -0.761 1.00 0.39 O ATOM 196 CB PRO A 14 -15.625 4.585 -1.883 1.00 0.45 C ATOM 197 CG PRO A 14 -16.573 3.521 -2.318 1.00 0.53 C ATOM 198 CD PRO A 14 -16.179 2.261 -1.582 1.00 0.49 C ATOM 0 HA PRO A 14 -13.619 3.775 -2.372 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -16.008 5.124 -1.016 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -15.469 5.321 -2.672 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.601 3.800 -2.085 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.519 3.372 -3.396 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.845 2.066 -0.741 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.224 1.388 -2.234 1.00 0.49 H new ATOM 206 N GLU A 15 -13.968 4.447 0.783 1.00 0.35 N ATOM 207 CA GLU A 15 -13.329 5.137 1.896 1.00 0.42 C ATOM 208 C GLU A 15 -11.965 4.530 2.217 1.00 0.34 C ATOM 209 O GLU A 15 -10.970 5.244 2.357 1.00 0.39 O ATOM 210 CB GLU A 15 -14.231 5.080 3.125 1.00 0.61 C ATOM 211 CG GLU A 15 -15.553 5.791 2.929 1.00 0.79 C ATOM 212 CD GLU A 15 -16.548 5.477 4.020 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.084 4.349 4.025 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.804 6.356 4.869 1.00 1.60 O ATOM 0 H GLU A 15 -14.741 3.839 1.052 1.00 0.35 H new ATOM 0 HA GLU A 15 -13.173 6.176 1.608 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.421 4.037 3.380 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.709 5.525 3.972 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.382 6.867 2.897 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.975 5.507 1.965 1.00 0.79 H new ATOM 221 N LYS A 16 -11.916 3.209 2.311 1.00 0.29 N ATOM 222 CA LYS A 16 -10.694 2.520 2.692 1.00 0.28 C ATOM 223 C LYS A 16 -9.766 2.382 1.489 1.00 0.22 C ATOM 224 O LYS A 16 -8.554 2.248 1.640 1.00 0.26 O ATOM 225 CB LYS A 16 -11.022 1.145 3.280 1.00 0.38 C ATOM 226 CG LYS A 16 -9.840 0.469 3.955 1.00 0.52 C ATOM 227 CD LYS A 16 -10.211 -0.912 4.466 1.00 1.03 C ATOM 228 CE LYS A 16 -9.057 -1.566 5.209 1.00 1.36 C ATOM 229 NZ LYS A 16 -7.839 -1.685 4.362 1.00 1.90 N ATOM 0 H LYS A 16 -12.709 2.594 2.128 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.183 3.108 3.454 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.829 1.253 4.005 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.392 0.499 2.484 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.013 0.388 3.249 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.492 1.084 4.784 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.073 -0.835 5.128 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.508 -1.542 3.628 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.823 -0.982 6.099 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -9.360 -2.557 5.548 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -7.138 -2.283 4.844 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -8.091 -2.115 3.449 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -7.435 -0.740 4.200 1.00 1.90 H new ATOM 243 N LEU A 17 -10.345 2.432 0.297 1.00 0.19 N ATOM 244 CA LEU A 17 -9.582 2.374 -0.944 1.00 0.21 C ATOM 245 C LEU A 17 -8.671 3.594 -1.056 1.00 0.21 C ATOM 246 O LEU A 17 -7.548 3.506 -1.555 1.00 0.26 O ATOM 247 CB LEU A 17 -10.536 2.305 -2.140 1.00 0.26 C ATOM 248 CG LEU A 17 -9.881 2.135 -3.509 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.078 0.845 -3.566 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.944 2.139 -4.591 1.00 0.41 C ATOM 0 H LEU A 17 -11.353 2.514 0.162 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.962 1.478 -0.940 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.225 1.475 -1.983 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -11.134 3.216 -2.156 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.198 2.968 -3.674 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.620 0.745 -4.550 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.299 0.867 -2.804 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.738 -0.003 -3.385 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.471 2.017 -5.566 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.640 1.318 -4.420 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.485 3.085 -4.566 1.00 0.41 H new ATOM 262 N ALA A 18 -9.163 4.725 -0.570 1.00 0.21 N ATOM 263 CA ALA A 18 -8.385 5.952 -0.543 1.00 0.26 C ATOM 264 C ALA A 18 -7.269 5.849 0.489 1.00 0.26 C ATOM 265 O ALA A 18 -6.139 6.281 0.248 1.00 0.31 O ATOM 266 CB ALA A 18 -9.286 7.134 -0.245 1.00 0.32 C ATOM 0 H ALA A 18 -10.104 4.816 -0.187 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.930 6.103 -1.522 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.693 8.048 -0.227 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.051 7.213 -1.018 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.763 6.992 0.725 1.00 0.32 H new ATOM 272 N LYS A 19 -7.598 5.270 1.640 1.00 0.26 N ATOM 273 CA LYS A 19 -6.612 4.990 2.677 1.00 0.32 C ATOM 274 C LYS A 19 -5.532 4.062 2.130 1.00 0.29 C ATOM 275 O LYS A 19 -4.341 4.238 2.394 1.00 0.34 O ATOM 276 CB LYS A 19 -7.288 4.350 3.895 1.00 0.40 C ATOM 277 CG LYS A 19 -6.313 3.916 4.980 1.00 0.58 C ATOM 278 CD LYS A 19 -7.021 3.194 6.119 1.00 1.26 C ATOM 279 CE LYS A 19 -7.953 4.118 6.891 1.00 1.57 C ATOM 280 NZ LYS A 19 -7.212 5.210 7.572 1.00 2.18 N ATOM 0 H LYS A 19 -8.548 4.984 1.878 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.152 5.928 2.987 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.998 5.060 4.320 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.862 3.483 3.567 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.557 3.261 4.548 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.792 4.790 5.371 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.592 2.357 5.718 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.279 2.777 6.800 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -8.686 4.548 6.208 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -8.507 3.540 7.630 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -7.833 5.670 8.268 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -6.381 4.816 8.057 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -6.902 5.911 6.869 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.083 2.136 0.701 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.916 1.112 -0.086 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.117 0.069 -0.811 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.933 0.147 -2.181 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.565 -0.997 -0.127 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.207 -0.817 -2.854 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.839 -1.964 -0.793 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.660 -1.869 -2.154 1.00 0.38 C HETATM 302 C 4PH A 20 -4.113 2.879 -0.216 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.913 -2.831 -2.819 1.00 0.43 C HETATM 304 O 4PH A 20 -2.907 2.669 -0.146 1.00 0.28 O HETATM 305 N 4PH A 20 -5.975 3.075 1.360 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.531 -3.312 -3.577 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -2.055 -2.359 -3.297 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.068 -0.745 -3.933 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.409 -2.800 -0.242 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.366 0.979 -2.736 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.704 -1.075 0.951 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.597 0.613 0.604 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.531 1.646 -0.810 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.492 1.607 1.449 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.565 -3.578 -2.106 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.985 2.981 1.252 1.00 0.24 H new ATOM 317 N GLN A 21 -4.644 3.773 -1.050 1.00 0.26 N ATOM 318 CA GLN A 21 -3.820 4.556 -1.972 1.00 0.30 C ATOM 319 C GLN A 21 -2.749 5.354 -1.232 1.00 0.31 C ATOM 320 O GLN A 21 -1.621 5.483 -1.710 1.00 0.34 O ATOM 321 CB GLN A 21 -4.693 5.506 -2.794 1.00 0.35 C ATOM 322 CG GLN A 21 -5.588 4.797 -3.797 1.00 0.40 C ATOM 323 CD GLN A 21 -4.795 4.114 -4.895 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.512 4.712 -5.932 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.425 2.863 -4.676 1.00 0.55 N ATOM 0 H GLN A 21 -5.643 3.973 -1.106 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.321 3.853 -2.639 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.314 6.093 -2.117 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -4.050 6.208 -3.326 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.197 4.057 -3.278 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -6.274 5.518 -4.242 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.679 2.401 -3.803 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.885 2.360 -5.380 1.00 0.55 H new ATOM 334 N ALA A 22 -3.102 5.875 -0.064 1.00 0.33 N ATOM 335 CA ALA A 22 -2.175 6.659 0.737 1.00 0.38 C ATOM 336 C ALA A 22 -1.039 5.786 1.261 1.00 0.36 C ATOM 337 O ALA A 22 0.117 6.207 1.307 1.00 0.39 O ATOM 338 CB ALA A 22 -2.913 7.322 1.885 1.00 0.47 C ATOM 0 H ALA A 22 -4.028 5.767 0.350 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.740 7.434 0.106 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.211 7.907 2.479 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.688 7.978 1.489 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.371 6.558 2.513 1.00 0.47 H new ATOM 344 N ASP A 23 -1.377 4.560 1.635 1.00 0.35 N ATOM 345 CA ASP A 23 -0.381 3.607 2.122 1.00 0.39 C ATOM 346 C ASP A 23 0.506 3.135 0.975 1.00 0.33 C ATOM 347 O ASP A 23 1.695 2.889 1.161 1.00 0.37 O ATOM 348 CB ASP A 23 -1.057 2.410 2.801 1.00 0.47 C ATOM 349 CG ASP A 23 -0.066 1.348 3.244 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.709 1.602 4.194 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.075 0.244 2.665 1.00 0.59 O ATOM 0 H ASP A 23 -2.331 4.199 1.612 1.00 0.35 H new ATOM 0 HA ASP A 23 0.241 4.112 2.861 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.620 2.759 3.667 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.775 1.965 2.112 1.00 0.47 H new ATOM 356 N LEU A 24 -0.075 3.032 -0.219 1.00 0.29 N ATOM 357 CA LEU A 24 0.684 2.663 -1.411 1.00 0.29 C ATOM 358 C LEU A 24 1.732 3.710 -1.740 1.00 0.27 C ATOM 359 O LEU A 24 2.803 3.382 -2.238 1.00 0.28 O ATOM 360 CB LEU A 24 -0.234 2.451 -2.620 1.00 0.34 C ATOM 361 CG LEU A 24 -0.801 1.037 -2.786 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.271 0.091 -3.304 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.361 0.525 -1.475 1.00 0.80 C ATOM 0 H LEU A 24 -1.067 3.199 -0.386 1.00 0.29 H new ATOM 0 HA LEU A 24 1.185 1.721 -1.189 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -1.067 3.150 -2.547 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.320 2.708 -3.523 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.611 1.080 -3.514 1.00 0.43 H new ATOM 0 HD11 LEU A 24 -0.149 -0.909 -3.416 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.631 0.444 -4.270 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.100 0.059 -2.597 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.758 -0.480 -1.617 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.569 0.500 -0.726 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.159 1.186 -1.137 1.00 0.80 H new ATOM 375 N ALA A 25 1.422 4.966 -1.460 1.00 0.30 N ATOM 376 CA ALA A 25 2.373 6.046 -1.675 1.00 0.35 C ATOM 377 C ALA A 25 3.601 5.843 -0.798 1.00 0.34 C ATOM 378 O ALA A 25 4.734 6.007 -1.248 1.00 0.39 O ATOM 379 CB ALA A 25 1.720 7.389 -1.389 1.00 0.42 C ATOM 0 H ALA A 25 0.521 5.263 -1.084 1.00 0.30 H new ATOM 0 HA ALA A 25 2.689 6.037 -2.718 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.443 8.188 -1.554 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.868 7.528 -2.054 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.380 7.415 -0.354 1.00 0.42 H new ATOM 385 N LYS A 26 3.364 5.452 0.447 1.00 0.34 N ATOM 386 CA LYS A 26 4.446 5.181 1.378 1.00 0.38 C ATOM 387 C LYS A 26 5.184 3.910 0.983 1.00 0.30 C ATOM 388 O LYS A 26 6.412 3.866 1.004 1.00 0.32 O ATOM 389 CB LYS A 26 3.906 5.057 2.801 1.00 0.48 C ATOM 390 CG LYS A 26 3.360 6.360 3.351 1.00 0.64 C ATOM 391 CD LYS A 26 2.832 6.191 4.764 1.00 1.38 C ATOM 392 CE LYS A 26 2.344 7.514 5.321 1.00 1.84 C ATOM 393 NZ LYS A 26 1.702 7.361 6.651 1.00 2.44 N ATOM 0 H LYS A 26 2.430 5.316 0.834 1.00 0.34 H new ATOM 0 HA LYS A 26 5.147 6.015 1.342 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.118 4.305 2.819 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.702 4.700 3.454 1.00 0.48 H new ATOM 0 HG2 LYS A 26 4.145 7.116 3.343 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.561 6.723 2.704 1.00 0.64 H new ATOM 0 HD2 LYS A 26 2.017 5.467 4.768 1.00 1.38 H new ATOM 0 HD3 LYS A 26 3.617 5.790 5.404 1.00 1.38 H new ATOM 0 HE2 LYS A 26 3.184 8.204 5.402 1.00 1.84 H new ATOM 0 HE3 LYS A 26 1.633 7.959 4.625 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 1.384 8.291 6.992 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 0.884 6.724 6.570 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 2.387 6.961 7.323 1.00 2.44 H new HETATM 407 CA 4PH A 27 4.999 1.613 0.200 1.00 0.24 C HETATM 408 CB 4PH A 27 3.892 0.594 -0.098 1.00 0.29 C HETATM 409 CG 4PH A 27 4.383 -0.678 -0.743 1.00 0.31 C HETATM 410 CD2 4PH A 27 3.990 -1.004 -2.032 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.229 -1.545 -0.067 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.431 -2.164 -2.634 1.00 0.40 C HETATM 413 CE1 4PH A 27 5.672 -2.710 -0.668 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.270 -3.012 -1.949 1.00 0.44 C HETATM 415 C 4PH A 27 5.903 1.781 -1.013 1.00 0.18 C HETATM 416 C33 4PH A 27 5.722 -4.175 -2.557 1.00 0.52 C HETATM 417 O 4PH A 27 7.037 1.322 -1.005 1.00 0.20 O HETATM 418 N 4PH A 27 4.424 2.889 0.607 1.00 0.25 N HETATM 0 H33B 4PH A 27 4.870 -4.802 -2.822 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.280 -3.921 -3.458 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.116 -2.408 -3.649 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.336 -3.386 -0.129 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.324 -0.335 -2.577 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.548 -1.306 0.948 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.383 0.344 0.833 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.152 1.058 -0.751 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.605 1.240 1.026 1.00 0.24 H new HETATM 0 H33 4PH A 27 6.371 -4.717 -1.869 1.00 0.52 H new HETATM 0 H 4PH A 27 3.411 2.999 0.659 1.00 0.25 H new ATOM 430 N GLN A 28 5.406 2.457 -2.044 1.00 0.18 N ATOM 431 CA GLN A 28 6.175 2.655 -3.269 1.00 0.23 C ATOM 432 C GLN A 28 7.469 3.410 -2.983 1.00 0.23 C ATOM 433 O GLN A 28 8.543 3.028 -3.456 1.00 0.31 O ATOM 434 CB GLN A 28 5.346 3.416 -4.310 1.00 0.32 C ATOM 435 CG GLN A 28 4.176 2.618 -4.868 1.00 0.39 C ATOM 436 CD GLN A 28 3.274 3.456 -5.750 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.458 3.528 -6.966 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.294 4.102 -5.141 1.00 1.75 N ATOM 0 H GLN A 28 4.476 2.876 -2.056 1.00 0.18 H new ATOM 0 HA GLN A 28 6.427 1.672 -3.668 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.966 4.332 -3.858 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.997 3.712 -5.133 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.557 1.773 -5.441 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.594 2.207 -4.043 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.176 4.015 -4.132 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.656 4.687 -5.681 1.00 1.75 H new ATOM 447 N LYS A 29 7.355 4.464 -2.190 1.00 0.23 N ATOM 448 CA LYS A 29 8.491 5.303 -1.834 1.00 0.30 C ATOM 449 C LYS A 29 9.502 4.532 -0.987 1.00 0.25 C ATOM 450 O LYS A 29 10.709 4.586 -1.234 1.00 0.31 O ATOM 451 CB LYS A 29 7.979 6.534 -1.081 1.00 0.43 C ATOM 452 CG LYS A 29 9.059 7.490 -0.609 1.00 0.56 C ATOM 453 CD LYS A 29 8.447 8.748 -0.010 1.00 1.39 C ATOM 454 CE LYS A 29 7.501 8.421 1.138 1.00 1.98 C ATOM 455 NZ LYS A 29 6.765 9.621 1.611 1.00 2.62 N ATOM 0 H LYS A 29 6.473 4.763 -1.775 1.00 0.23 H new ATOM 0 HA LYS A 29 9.004 5.617 -2.743 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.291 7.078 -1.728 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.406 6.200 -0.216 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.687 6.997 0.133 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.704 7.758 -1.446 1.00 0.56 H new ATOM 0 HD2 LYS A 29 9.240 9.404 0.348 1.00 1.39 H new ATOM 0 HD3 LYS A 29 7.906 9.294 -0.783 1.00 1.39 H new ATOM 0 HE2 LYS A 29 6.788 7.662 0.815 1.00 1.98 H new ATOM 0 HE3 LYS A 29 8.068 7.994 1.965 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 6.132 9.355 2.392 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 7.443 10.336 1.943 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 6.203 10.014 0.829 1.00 2.62 H new ATOM 469 N ASP A 30 9.003 3.796 -0.005 1.00 0.23 N ATOM 470 CA ASP A 30 9.867 3.044 0.901 1.00 0.30 C ATOM 471 C ASP A 30 10.463 1.830 0.190 1.00 0.30 C ATOM 472 O ASP A 30 11.588 1.418 0.481 1.00 0.38 O ATOM 473 CB ASP A 30 9.088 2.612 2.153 1.00 0.41 C ATOM 474 CG ASP A 30 9.983 2.040 3.233 1.00 0.55 C ATOM 475 OD1 ASP A 30 10.853 2.770 3.740 1.00 0.73 O ATOM 476 OD2 ASP A 30 9.824 0.848 3.575 1.00 0.67 O ATOM 0 H ASP A 30 8.006 3.702 0.187 1.00 0.23 H new ATOM 0 HA ASP A 30 10.686 3.692 1.214 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.547 3.470 2.553 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.343 1.867 1.873 1.00 0.41 H new ATOM 481 N LEU A 31 9.710 1.276 -0.755 1.00 0.26 N ATOM 482 CA LEU A 31 10.163 0.140 -1.548 1.00 0.35 C ATOM 483 C LEU A 31 11.320 0.563 -2.445 1.00 0.38 C ATOM 484 O LEU A 31 12.315 -0.146 -2.567 1.00 0.47 O ATOM 485 CB LEU A 31 8.998 -0.408 -2.394 1.00 0.38 C ATOM 486 CG LEU A 31 9.098 -1.872 -2.852 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.193 -2.062 -3.890 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.326 -2.784 -1.659 1.00 1.09 C ATOM 0 H LEU A 31 8.772 1.601 -0.992 1.00 0.26 H new ATOM 0 HA LEU A 31 10.509 -0.649 -0.880 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.079 -0.295 -1.819 1.00 0.38 H new ATOM 0 HB3 LEU A 31 8.899 0.218 -3.280 1.00 0.38 H new ATOM 0 HG LEU A 31 8.152 -2.139 -3.323 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.233 -3.109 -4.189 1.00 0.71 H new ATOM 0 HD12 LEU A 31 9.979 -1.444 -4.762 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.153 -1.769 -3.464 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.395 -3.817 -1.999 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.253 -2.504 -1.159 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.494 -2.686 -0.962 1.00 1.09 H new ATOM 500 N ALA A 32 11.179 1.730 -3.063 1.00 0.38 N ATOM 501 CA ALA A 32 12.208 2.267 -3.943 1.00 0.47 C ATOM 502 C ALA A 32 13.522 2.449 -3.193 1.00 0.48 C ATOM 503 O ALA A 32 14.589 2.074 -3.681 1.00 0.59 O ATOM 504 CB ALA A 32 11.748 3.590 -4.535 1.00 0.54 C ATOM 0 H ALA A 32 10.356 2.325 -2.969 1.00 0.38 H new ATOM 0 HA ALA A 32 12.376 1.556 -4.752 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.524 3.984 -5.192 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.833 3.434 -5.107 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.557 4.301 -3.731 1.00 0.54 H new ATOM 510 N ASP A 33 13.430 3.010 -1.998 1.00 0.44 N ATOM 511 CA ASP A 33 14.602 3.231 -1.158 1.00 0.54 C ATOM 512 C ASP A 33 15.196 1.906 -0.676 1.00 0.58 C ATOM 513 O ASP A 33 16.395 1.808 -0.413 1.00 0.72 O ATOM 514 CB ASP A 33 14.230 4.114 0.035 1.00 0.61 C ATOM 515 CG ASP A 33 15.387 4.332 0.987 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.330 5.062 0.620 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.363 3.771 2.103 1.00 0.82 O ATOM 0 H ASP A 33 12.552 3.323 -1.584 1.00 0.44 H new ATOM 0 HA ASP A 33 15.360 3.738 -1.755 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.878 5.079 -0.329 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.402 3.656 0.576 1.00 0.61 H new HETATM 522 CA 4PH A 34 14.787 -0.431 -0.142 1.00 0.64 C HETATM 523 CB 4PH A 34 13.585 -1.245 0.348 1.00 0.63 C HETATM 524 CG 4PH A 34 13.943 -2.588 0.924 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.572 -2.677 2.153 1.00 1.65 C HETATM 526 CD1 4PH A 34 13.643 -3.757 0.242 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.897 -3.906 2.694 1.00 1.77 C HETATM 528 CE1 4PH A 34 13.963 -4.990 0.778 1.00 1.26 C HETATM 529 CZ 4PH A 34 14.590 -5.059 2.004 1.00 1.04 C HETATM 530 C 4PH A 34 15.489 -1.164 -1.281 1.00 0.74 C HETATM 531 C33 4PH A 34 14.906 -6.297 2.551 1.00 1.19 C HETATM 532 O 4PH A 34 14.861 -1.564 -2.261 1.00 1.40 O HETATM 533 N 4PH A 34 14.352 0.890 -0.574 1.00 0.53 N HETATM 0 H33B 4PH A 34 15.983 -6.361 2.708 1.00 1.19 H new HETATM 0 H33A 4PH A 34 14.393 -6.415 3.505 1.00 1.19 H new HETATM 0 HE2 4PH A 34 15.394 -3.964 3.662 1.00 1.77 H new HETATM 0 HE1 4PH A 34 13.721 -5.903 0.234 1.00 1.26 H new HETATM 0 HD2 4PH A 34 14.814 -1.766 2.701 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.149 -3.703 -0.728 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.054 -0.668 1.105 1.00 0.63 H new HETATM 0 HB2 4PH A 34 12.896 -1.391 -0.484 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.494 -0.312 0.679 1.00 0.64 H new HETATM 0 H33 4PH A 34 14.591 -7.087 1.869 1.00 1.19 H new HETATM 0 H 4PH A 34 13.366 1.145 -0.520 1.00 0.53 H new HETATM 545 N NH2 A 35 16.796 -1.332 -1.154 1.00 1.30 N TER 548 NH2 A 35