USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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 44:sc= 0.0945 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.175 K(o=-0.18,f=-9.8!) USER MOD Single : A 13 THR OG1 : rot 43:sc= 0.0113 USER MOD Single : A 16 LYS NZ :NH3+ -171:sc=-0.00744 (180deg=-0.0941) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.548 X(o=-0.55,f=-0.14) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= -0.0392 (180deg=-0.224) USER MOD Single : A 28 GLN : amide:sc= -0.0208 K(o=-0.021,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0595) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.636 -1.762 5.972 1.00 1.48 C HETATM 2 O ACE A 0 13.827 -1.562 5.731 1.00 1.69 O HETATM 3 CH3 ACE A 0 11.650 -0.623 5.957 1.00 1.47 C HETATM 0 H1 ACE A 0 10.882 -0.816 5.208 1.00 1.47 H new HETATM 0 H2 ACE A 0 11.185 -0.532 6.938 1.00 1.47 H new HETATM 0 H3 ACE A 0 12.169 0.304 5.714 1.00 1.47 H new ATOM 7 N PRO A 1 12.168 -2.990 6.250 1.00 1.47 N ATOM 8 CA PRO A 1 11.413 -3.808 5.290 1.00 1.26 C ATOM 9 C PRO A 1 10.049 -3.213 4.946 1.00 1.14 C ATOM 10 O PRO A 1 9.133 -3.217 5.772 1.00 1.30 O ATOM 11 CB PRO A 1 11.240 -5.153 6.010 1.00 1.51 C ATOM 12 CG PRO A 1 12.179 -5.119 7.166 1.00 1.89 C ATOM 13 CD PRO A 1 12.321 -3.673 7.539 1.00 1.79 C ATOM 0 HA PRO A 1 11.936 -3.882 4.337 1.00 1.26 H new ATOM 0 HB2 PRO A 1 10.212 -5.287 6.346 1.00 1.51 H new ATOM 0 HB3 PRO A 1 11.469 -5.985 5.344 1.00 1.51 H new ATOM 0 HG2 PRO A 1 11.791 -5.701 8.002 1.00 1.89 H new ATOM 0 HG3 PRO A 1 13.144 -5.550 6.898 1.00 1.89 H new ATOM 0 HD2 PRO A 1 11.559 -3.363 8.254 1.00 1.79 H new ATOM 0 HD3 PRO A 1 13.289 -3.466 7.995 1.00 1.79 H new ATOM 21 N PRO A 2 9.910 -2.666 3.732 1.00 0.93 N ATOM 22 CA PRO A 2 8.648 -2.103 3.257 1.00 0.86 C ATOM 23 C PRO A 2 7.621 -3.194 2.985 1.00 0.85 C ATOM 24 O PRO A 2 7.802 -4.020 2.089 1.00 0.90 O ATOM 25 CB PRO A 2 9.019 -1.388 1.949 1.00 0.75 C ATOM 26 CG PRO A 2 10.508 -1.401 1.876 1.00 0.85 C ATOM 27 CD PRO A 2 10.973 -2.546 2.730 1.00 0.86 C ATOM 0 HA PRO A 2 8.198 -1.438 3.994 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.583 -1.897 1.090 1.00 0.75 H new ATOM 0 HB3 PRO A 2 8.638 -0.367 1.942 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.844 -1.525 0.846 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.921 -0.458 2.235 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.085 -3.462 2.150 1.00 0.86 H new ATOM 0 HD3 PRO A 2 11.939 -2.339 3.190 1.00 0.86 H new ATOM 35 N THR A 3 6.556 -3.198 3.764 1.00 0.97 N ATOM 36 CA THR A 3 5.518 -4.198 3.636 1.00 1.05 C ATOM 37 C THR A 3 4.639 -3.920 2.422 1.00 0.79 C ATOM 38 O THR A 3 4.069 -2.833 2.291 1.00 0.75 O ATOM 39 CB THR A 3 4.650 -4.234 4.905 1.00 1.39 C ATOM 40 OG1 THR A 3 4.313 -2.897 5.297 1.00 1.47 O ATOM 41 CG2 THR A 3 5.379 -4.930 6.044 1.00 1.71 C ATOM 0 H THR A 3 6.388 -2.511 4.499 1.00 0.97 H new ATOM 0 HA THR A 3 6.001 -5.166 3.502 1.00 1.05 H new ATOM 0 HB THR A 3 3.742 -4.794 4.683 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.047 -2.382 4.507 1.00 1.47 H new ATOM 0 HG21 THR A 3 4.743 -4.942 6.929 1.00 1.71 H new ATOM 0 HG22 THR A 3 5.615 -5.954 5.753 1.00 1.71 H new ATOM 0 HG23 THR A 3 6.302 -4.394 6.267 1.00 1.71 H new ATOM 49 N LYS A 4 4.541 -4.892 1.530 1.00 0.76 N ATOM 50 CA LYS A 4 3.701 -4.741 0.353 1.00 0.63 C ATOM 51 C LYS A 4 2.229 -4.855 0.743 1.00 0.57 C ATOM 52 O LYS A 4 1.852 -5.702 1.556 1.00 0.69 O ATOM 53 CB LYS A 4 4.052 -5.780 -0.724 1.00 0.83 C ATOM 54 CG LYS A 4 3.575 -7.184 -0.407 1.00 1.02 C ATOM 55 CD LYS A 4 3.849 -8.135 -1.558 1.00 1.29 C ATOM 56 CE LYS A 4 3.254 -9.509 -1.302 1.00 1.72 C ATOM 57 NZ LYS A 4 3.431 -10.416 -2.465 1.00 1.84 N ATOM 0 H LYS A 4 5.028 -5.786 1.597 1.00 0.76 H new ATOM 0 HA LYS A 4 3.884 -3.752 -0.068 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.617 -5.465 -1.673 1.00 0.83 H new ATOM 0 HB3 LYS A 4 5.133 -5.797 -0.859 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.074 -7.545 0.492 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.506 -7.167 -0.193 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.433 -7.723 -2.478 1.00 1.29 H new ATOM 0 HD3 LYS A 4 4.925 -8.226 -1.707 1.00 1.29 H new ATOM 0 HE2 LYS A 4 3.724 -9.950 -0.423 1.00 1.72 H new ATOM 0 HE3 LYS A 4 2.192 -9.409 -1.079 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 3.011 -11.343 -2.249 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 2.961 -10.008 -3.298 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 4.445 -10.533 -2.663 1.00 1.84 H new ATOM 71 N PRO A 5 1.387 -3.978 0.196 1.00 0.52 N ATOM 72 CA PRO A 5 -0.047 -4.002 0.452 1.00 0.58 C ATOM 73 C PRO A 5 -0.761 -5.032 -0.419 1.00 0.52 C ATOM 74 O PRO A 5 -0.288 -5.375 -1.502 1.00 0.52 O ATOM 75 CB PRO A 5 -0.478 -2.583 0.094 1.00 0.70 C ATOM 76 CG PRO A 5 0.498 -2.113 -0.929 1.00 0.71 C ATOM 77 CD PRO A 5 1.774 -2.882 -0.712 1.00 0.62 C ATOM 0 HA PRO A 5 -0.291 -4.286 1.476 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.495 -2.570 -0.299 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.467 -1.937 0.972 1.00 0.70 H new ATOM 0 HG2 PRO A 5 0.113 -2.282 -1.935 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.673 -1.042 -0.831 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.172 -3.265 -1.651 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.547 -2.254 -0.270 1.00 0.62 H new ATOM 85 N THR A 6 -1.887 -5.538 0.059 1.00 0.61 N ATOM 86 CA THR A 6 -2.626 -6.552 -0.674 1.00 0.65 C ATOM 87 C THR A 6 -3.910 -5.968 -1.254 1.00 0.49 C ATOM 88 O THR A 6 -4.521 -5.077 -0.658 1.00 0.44 O ATOM 89 CB THR A 6 -2.950 -7.775 0.216 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.400 -8.870 -0.593 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.014 -7.444 1.251 1.00 0.96 C ATOM 0 H THR A 6 -2.307 -5.264 0.947 1.00 0.61 H new ATOM 0 HA THR A 6 -1.991 -6.891 -1.492 1.00 0.65 H new ATOM 0 HB THR A 6 -2.035 -8.053 0.738 1.00 0.88 H new ATOM 0 HG1 THR A 6 -3.601 -9.639 -0.020 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.217 -8.326 1.859 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.660 -6.636 1.891 1.00 0.96 H new ATOM 0 HG23 THR A 6 -4.929 -7.133 0.746 1.00 0.96 H new ATOM 99 N LYS A 7 -4.299 -6.463 -2.423 1.00 0.49 N ATOM 100 CA LYS A 7 -5.486 -5.977 -3.119 1.00 0.41 C ATOM 101 C LYS A 7 -6.745 -6.159 -2.281 1.00 0.34 C ATOM 102 O LYS A 7 -7.105 -7.282 -1.926 1.00 0.44 O ATOM 103 CB LYS A 7 -5.649 -6.697 -4.460 1.00 0.55 C ATOM 104 CG LYS A 7 -4.617 -6.295 -5.502 1.00 0.75 C ATOM 105 CD LYS A 7 -4.747 -4.825 -5.872 1.00 0.94 C ATOM 106 CE LYS A 7 -3.784 -4.440 -6.981 1.00 1.39 C ATOM 107 NZ LYS A 7 -3.941 -3.018 -7.382 1.00 1.88 N ATOM 0 H LYS A 7 -3.804 -7.208 -2.913 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.348 -4.910 -3.294 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.585 -7.772 -4.295 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.646 -6.494 -4.852 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.615 -6.488 -5.118 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.740 -6.909 -6.394 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -5.769 -4.618 -6.189 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -4.555 -4.210 -4.993 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -2.760 -4.613 -6.649 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -3.951 -5.082 -7.846 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -3.266 -2.795 -8.141 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -4.911 -2.858 -7.723 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -3.757 -2.404 -6.563 1.00 1.88 H new ATOM 121 N PRO A 8 -7.417 -5.050 -1.934 1.00 0.32 N ATOM 122 CA PRO A 8 -8.696 -5.094 -1.229 1.00 0.36 C ATOM 123 C PRO A 8 -9.803 -5.673 -2.102 1.00 0.31 C ATOM 124 O PRO A 8 -9.946 -5.300 -3.272 1.00 0.35 O ATOM 125 CB PRO A 8 -8.989 -3.620 -0.899 1.00 0.51 C ATOM 126 CG PRO A 8 -7.705 -2.897 -1.114 1.00 0.57 C ATOM 127 CD PRO A 8 -6.975 -3.667 -2.176 1.00 0.44 C ATOM 0 HA PRO A 8 -8.653 -5.732 -0.347 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.774 -3.223 -1.542 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.333 -3.510 0.129 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.883 -1.869 -1.429 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.123 -2.852 -0.194 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -7.240 -3.327 -3.177 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.894 -3.565 -2.080 1.00 0.44 H new ATOM 135 N GLY A 9 -10.568 -6.597 -1.541 1.00 0.32 N ATOM 136 CA GLY A 9 -11.669 -7.186 -2.271 1.00 0.36 C ATOM 137 C GLY A 9 -12.996 -6.587 -1.865 1.00 0.34 C ATOM 138 O GLY A 9 -13.601 -5.826 -2.618 1.00 0.36 O ATOM 0 H GLY A 9 -10.445 -6.949 -0.592 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.516 -7.039 -3.340 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.687 -8.262 -2.096 1.00 0.36 H new ATOM 142 N ASP A 10 -13.436 -6.917 -0.662 1.00 0.45 N ATOM 143 CA ASP A 10 -14.685 -6.390 -0.131 1.00 0.55 C ATOM 144 C ASP A 10 -14.406 -5.105 0.628 1.00 0.51 C ATOM 145 O ASP A 10 -15.248 -4.214 0.712 1.00 0.57 O ATOM 146 CB ASP A 10 -15.348 -7.403 0.802 1.00 0.77 C ATOM 147 CG ASP A 10 -15.468 -8.781 0.185 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.168 -8.926 -0.838 1.00 2.10 O ATOM 149 OD2 ASP A 10 -14.863 -9.730 0.728 1.00 2.27 O ATOM 0 H ASP A 10 -12.945 -7.550 -0.031 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.362 -6.191 -0.962 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.771 -7.472 1.724 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -16.341 -7.044 1.073 1.00 0.77 H new ATOM 154 N ASN A 11 -13.195 -5.016 1.159 1.00 0.46 N ATOM 155 CA ASN A 11 -12.744 -3.841 1.897 1.00 0.48 C ATOM 156 C ASN A 11 -12.286 -2.746 0.939 1.00 0.35 C ATOM 157 O ASN A 11 -11.714 -1.738 1.352 1.00 0.41 O ATOM 158 CB ASN A 11 -11.609 -4.202 2.868 1.00 0.61 C ATOM 159 CG ASN A 11 -10.402 -4.824 2.179 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.532 -5.544 1.188 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.214 -4.547 2.694 1.00 0.94 N ATOM 0 H ASN A 11 -12.496 -5.756 1.091 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.588 -3.468 2.478 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.293 -3.303 3.397 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -11.989 -4.896 3.618 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.371 -4.934 2.269 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.142 -3.947 3.516 1.00 0.94 H new ATOM 168 N ALA A 12 -12.550 -2.951 -0.347 1.00 0.24 N ATOM 169 CA ALA A 12 -12.175 -2.001 -1.384 1.00 0.22 C ATOM 170 C ALA A 12 -13.145 -0.822 -1.445 1.00 0.26 C ATOM 171 O ALA A 12 -13.297 -0.181 -2.488 1.00 0.34 O ATOM 172 CB ALA A 12 -12.109 -2.700 -2.731 1.00 0.27 C ATOM 0 H ALA A 12 -13.030 -3.780 -0.698 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.190 -1.605 -1.136 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.828 -1.981 -3.501 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.367 -3.498 -2.691 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.085 -3.123 -2.969 1.00 0.27 H new ATOM 178 N THR A 13 -13.802 -0.551 -0.327 1.00 0.29 N ATOM 179 CA THR A 13 -14.716 0.571 -0.223 1.00 0.36 C ATOM 180 C THR A 13 -13.956 1.882 -0.392 1.00 0.31 C ATOM 181 O THR A 13 -12.903 2.064 0.215 1.00 0.27 O ATOM 182 CB THR A 13 -15.455 0.562 1.129 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.520 0.378 2.204 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.502 -0.541 1.164 1.00 0.56 C ATOM 0 H THR A 13 -13.716 -1.101 0.528 1.00 0.29 H new ATOM 0 HA THR A 13 -15.457 0.479 -1.017 1.00 0.36 H new ATOM 0 HB THR A 13 -15.956 1.522 1.249 1.00 0.44 H new ATOM 0 HG1 THR A 13 -13.727 0.931 2.046 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.011 -0.529 2.128 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.228 -0.379 0.368 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.018 -1.507 1.022 1.00 0.56 H new ATOM 192 N PRO A 14 -14.477 2.799 -1.233 1.00 0.37 N ATOM 193 CA PRO A 14 -13.809 4.065 -1.578 1.00 0.36 C ATOM 194 C PRO A 14 -13.174 4.766 -0.379 1.00 0.32 C ATOM 195 O PRO A 14 -12.075 5.313 -0.476 1.00 0.39 O ATOM 196 CB PRO A 14 -14.951 4.911 -2.135 1.00 0.45 C ATOM 197 CG PRO A 14 -15.905 3.936 -2.727 1.00 0.53 C ATOM 198 CD PRO A 14 -15.773 2.660 -1.928 1.00 0.49 C ATOM 0 HA PRO A 14 -12.981 3.903 -2.268 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.425 5.499 -1.349 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.590 5.614 -2.885 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -16.925 4.317 -2.682 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.676 3.760 -3.778 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.594 2.547 -1.220 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.786 1.782 -2.574 1.00 0.49 H new ATOM 206 N GLU A 15 -13.864 4.717 0.752 1.00 0.35 N ATOM 207 CA GLU A 15 -13.414 5.386 1.965 1.00 0.42 C ATOM 208 C GLU A 15 -12.063 4.848 2.436 1.00 0.34 C ATOM 209 O GLU A 15 -11.135 5.614 2.687 1.00 0.39 O ATOM 210 CB GLU A 15 -14.465 5.218 3.059 1.00 0.61 C ATOM 211 CG GLU A 15 -15.785 5.887 2.729 1.00 0.79 C ATOM 212 CD GLU A 15 -16.895 5.471 3.666 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.746 4.654 3.260 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.922 5.956 4.815 1.00 1.60 O ATOM 0 H GLU A 15 -14.746 4.216 0.855 1.00 0.35 H new ATOM 0 HA GLU A 15 -13.283 6.445 1.744 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.637 4.155 3.228 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -14.079 5.631 3.991 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.662 6.969 2.775 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -16.067 5.641 1.705 1.00 0.79 H new ATOM 221 N LYS A 16 -11.946 3.530 2.537 1.00 0.29 N ATOM 222 CA LYS A 16 -10.716 2.918 3.019 1.00 0.28 C ATOM 223 C LYS A 16 -9.772 2.617 1.857 1.00 0.22 C ATOM 224 O LYS A 16 -8.576 2.401 2.047 1.00 0.26 O ATOM 225 CB LYS A 16 -11.018 1.637 3.802 1.00 0.38 C ATOM 226 CG LYS A 16 -9.821 1.117 4.578 1.00 0.52 C ATOM 227 CD LYS A 16 -10.150 -0.150 5.345 1.00 1.03 C ATOM 228 CE LYS A 16 -9.011 -0.546 6.272 1.00 1.36 C ATOM 229 NZ LYS A 16 -7.741 -0.771 5.535 1.00 1.90 N ATOM 0 H LYS A 16 -12.683 2.869 2.293 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.227 3.625 3.689 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.838 1.826 4.495 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.357 0.867 3.110 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -8.999 0.921 3.889 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.478 1.883 5.273 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.060 0.000 5.927 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.350 -0.960 4.644 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.863 0.235 7.018 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -9.282 -1.454 6.811 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -7.035 -1.184 6.178 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -7.910 -1.422 4.742 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -7.387 0.136 5.169 1.00 1.90 H new ATOM 243 N LEU A 17 -10.316 2.605 0.649 1.00 0.19 N ATOM 244 CA LEU A 17 -9.518 2.383 -0.547 1.00 0.21 C ATOM 245 C LEU A 17 -8.573 3.559 -0.758 1.00 0.21 C ATOM 246 O LEU A 17 -7.482 3.409 -1.309 1.00 0.26 O ATOM 247 CB LEU A 17 -10.426 2.201 -1.762 1.00 0.26 C ATOM 248 CG LEU A 17 -9.729 1.809 -3.062 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.965 0.510 -2.889 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.753 1.670 -4.167 1.00 0.41 C ATOM 0 H LEU A 17 -11.310 2.747 0.471 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.929 1.475 -0.421 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.168 1.438 -1.526 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.968 3.132 -1.929 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.017 2.590 -3.328 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.475 0.248 -3.827 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.213 0.631 -2.109 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.656 -0.284 -2.607 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.252 1.390 -5.094 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.476 0.900 -3.898 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.269 2.620 -4.306 1.00 0.41 H new ATOM 262 N ALA A 18 -9.006 4.726 -0.301 1.00 0.21 N ATOM 263 CA ALA A 18 -8.180 5.919 -0.334 1.00 0.26 C ATOM 264 C ALA A 18 -6.944 5.727 0.538 1.00 0.26 C ATOM 265 O ALA A 18 -5.830 6.075 0.142 1.00 0.31 O ATOM 266 CB ALA A 18 -8.986 7.119 0.129 1.00 0.32 C ATOM 0 H ALA A 18 -9.933 4.869 0.100 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.851 6.098 -1.358 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.360 8.011 0.102 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.843 7.258 -0.530 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.335 6.952 1.148 1.00 0.32 H new ATOM 272 N LYS A 19 -7.150 5.155 1.722 1.00 0.26 N ATOM 273 CA LYS A 19 -6.048 4.819 2.613 1.00 0.32 C ATOM 274 C LYS A 19 -5.117 3.818 1.940 1.00 0.29 C ATOM 275 O LYS A 19 -3.897 3.912 2.061 1.00 0.34 O ATOM 276 CB LYS A 19 -6.575 4.245 3.935 1.00 0.40 C ATOM 277 CG LYS A 19 -5.481 3.736 4.867 1.00 0.58 C ATOM 278 CD LYS A 19 -4.536 4.846 5.314 1.00 1.26 C ATOM 279 CE LYS A 19 -5.234 5.856 6.210 1.00 1.57 C ATOM 280 NZ LYS A 19 -4.308 6.925 6.664 1.00 2.18 N ATOM 0 H LYS A 19 -8.073 4.915 2.085 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.491 5.730 2.832 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.149 5.015 4.451 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.262 3.428 3.717 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.939 3.277 5.743 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -4.910 2.958 4.361 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -3.691 4.411 5.847 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -4.133 5.355 4.438 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -6.069 6.304 5.671 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -5.652 5.345 7.077 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -4.822 7.594 7.273 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -3.524 6.501 7.200 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -3.929 7.430 5.838 1.00 2.18 H new HETATM 294 CA 4PH A 20 -4.928 1.889 0.486 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.852 0.858 -0.169 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.116 -0.193 -0.947 1.00 0.29 C HETATM 297 CD2 4PH A 20 -5.090 -0.157 -2.329 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.444 -1.209 -0.295 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.403 -1.114 -3.048 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.754 -2.166 -1.007 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.732 -2.114 -2.381 1.00 0.38 C HETATM 302 C 4PH A 20 -4.048 2.575 -0.562 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.994 -3.048 -3.095 1.00 0.43 C HETATM 304 O 4PH A 20 -2.867 2.262 -0.690 1.00 0.28 O HETATM 305 N 4PH A 20 -5.703 2.873 1.221 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.651 -3.583 -3.781 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -2.214 -2.539 -3.662 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.392 -1.078 -4.137 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.227 -2.963 -0.482 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.618 0.637 -2.857 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.460 -1.254 0.794 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.451 0.375 0.603 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.545 1.373 -0.834 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.278 1.366 1.187 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.537 -3.756 -2.404 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.721 2.808 1.243 1.00 0.24 H new ATOM 317 N GLN A 21 -4.621 3.529 -1.293 1.00 0.26 N ATOM 318 CA GLN A 21 -3.864 4.300 -2.277 1.00 0.30 C ATOM 319 C GLN A 21 -2.716 5.049 -1.607 1.00 0.31 C ATOM 320 O GLN A 21 -1.625 5.168 -2.169 1.00 0.34 O ATOM 321 CB GLN A 21 -4.777 5.287 -3.008 1.00 0.35 C ATOM 322 CG GLN A 21 -5.823 4.611 -3.878 1.00 0.40 C ATOM 323 CD GLN A 21 -5.208 3.862 -5.044 1.00 0.49 C ATOM 324 OE1 GLN A 21 -5.046 4.411 -6.133 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.843 2.609 -4.825 1.00 0.55 N ATOM 0 H GLN A 21 -5.605 3.786 -1.223 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.449 3.603 -3.005 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.278 5.918 -2.274 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -4.167 5.943 -3.629 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.404 3.918 -3.270 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -6.517 5.361 -4.257 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.993 2.187 -3.909 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -4.412 2.065 -5.572 1.00 0.55 H new ATOM 334 N ALA A 22 -2.966 5.533 -0.397 1.00 0.33 N ATOM 335 CA ALA A 22 -1.945 6.213 0.381 1.00 0.38 C ATOM 336 C ALA A 22 -0.848 5.238 0.785 1.00 0.36 C ATOM 337 O ALA A 22 0.337 5.564 0.737 1.00 0.39 O ATOM 338 CB ALA A 22 -2.564 6.858 1.610 1.00 0.47 C ATOM 0 H ALA A 22 -3.872 5.465 0.066 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.500 6.995 -0.234 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -1.789 7.364 2.185 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.317 7.582 1.300 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.031 6.091 2.228 1.00 0.47 H new ATOM 344 N ASP A 23 -1.255 4.032 1.167 1.00 0.35 N ATOM 345 CA ASP A 23 -0.310 2.989 1.559 1.00 0.39 C ATOM 346 C ASP A 23 0.594 2.620 0.389 1.00 0.33 C ATOM 347 O ASP A 23 1.775 2.337 0.577 1.00 0.37 O ATOM 348 CB ASP A 23 -1.037 1.740 2.063 1.00 0.47 C ATOM 349 CG ASP A 23 -0.120 0.816 2.842 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.199 1.130 4.008 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.281 -0.236 2.300 1.00 0.59 O ATOM 0 H ASP A 23 -2.234 3.751 1.214 1.00 0.35 H new ATOM 0 HA ASP A 23 0.298 3.385 2.372 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.872 2.039 2.697 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.458 1.200 1.215 1.00 0.47 H new ATOM 356 N LEU A 24 0.036 2.628 -0.822 1.00 0.29 N ATOM 357 CA LEU A 24 0.829 2.413 -2.034 1.00 0.29 C ATOM 358 C LEU A 24 1.867 3.506 -2.208 1.00 0.27 C ATOM 359 O LEU A 24 3.010 3.230 -2.558 1.00 0.28 O ATOM 360 CB LEU A 24 -0.051 2.335 -3.291 1.00 0.34 C ATOM 361 CG LEU A 24 -0.585 0.945 -3.648 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.556 0.030 -4.075 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.345 0.338 -2.486 1.00 0.80 C ATOM 0 H LEU A 24 -0.958 2.780 -0.990 1.00 0.29 H new ATOM 0 HA LEU A 24 1.334 1.455 -1.911 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.900 3.006 -3.159 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.524 2.711 -4.137 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.277 1.053 -4.483 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.159 -0.954 -4.325 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.055 0.453 -4.947 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.272 -0.064 -3.258 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.713 -0.649 -2.768 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.682 0.246 -1.626 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.188 0.979 -2.228 1.00 0.80 H new ATOM 375 N ALA A 25 1.467 4.744 -1.954 1.00 0.30 N ATOM 376 CA ALA A 25 2.382 5.871 -2.054 1.00 0.35 C ATOM 377 C ALA A 25 3.496 5.739 -1.024 1.00 0.34 C ATOM 378 O ALA A 25 4.656 6.051 -1.300 1.00 0.39 O ATOM 379 CB ALA A 25 1.631 7.179 -1.869 1.00 0.42 C ATOM 0 H ALA A 25 0.517 4.993 -1.678 1.00 0.30 H new ATOM 0 HA ALA A 25 2.831 5.871 -3.047 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.328 8.013 -1.946 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.867 7.272 -2.641 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.158 7.191 -0.887 1.00 0.42 H new ATOM 385 N LYS A 26 3.136 5.266 0.162 1.00 0.34 N ATOM 386 CA LYS A 26 4.110 5.019 1.213 1.00 0.38 C ATOM 387 C LYS A 26 5.008 3.849 0.831 1.00 0.30 C ATOM 388 O LYS A 26 6.220 3.898 1.028 1.00 0.32 O ATOM 389 CB LYS A 26 3.405 4.731 2.540 1.00 0.48 C ATOM 390 CG LYS A 26 2.571 5.896 3.052 1.00 0.64 C ATOM 391 CD LYS A 26 1.831 5.540 4.334 1.00 1.38 C ATOM 392 CE LYS A 26 2.784 5.292 5.495 1.00 1.84 C ATOM 393 NZ LYS A 26 3.581 6.502 5.832 1.00 2.44 N ATOM 0 H LYS A 26 2.174 5.046 0.419 1.00 0.34 H new ATOM 0 HA LYS A 26 4.724 5.911 1.334 1.00 0.38 H new ATOM 0 HB2 LYS A 26 2.761 3.860 2.418 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.152 4.473 3.290 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.218 6.755 3.232 1.00 0.64 H new ATOM 0 HG3 LYS A 26 1.853 6.193 2.288 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.147 6.348 4.593 1.00 1.38 H new ATOM 0 HD3 LYS A 26 1.225 4.650 4.167 1.00 1.38 H new ATOM 0 HE2 LYS A 26 2.215 4.978 6.370 1.00 1.84 H new ATOM 0 HE3 LYS A 26 3.458 4.473 5.242 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 4.035 6.372 6.759 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 4.311 6.650 5.107 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 2.955 7.332 5.867 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.122 1.617 -0.151 1.00 0.24 C HETATM 408 CB 4PH A 27 4.140 0.540 -0.632 1.00 0.29 C HETATM 409 CG 4PH A 27 4.796 -0.670 -1.243 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.534 -1.019 -2.560 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.665 -1.462 -0.506 1.00 0.37 C HETATM 412 CE2 4PH A 27 5.128 -2.129 -3.129 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.260 -2.573 -1.073 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.990 -2.901 -2.383 1.00 0.44 C HETATM 415 C 4PH A 27 6.123 1.936 -1.251 1.00 0.18 C HETATM 416 C33 4PH A 27 6.595 -4.011 -2.956 1.00 0.52 C HETATM 417 O 4PH A 27 7.285 1.566 -1.156 1.00 0.20 O HETATM 418 N 4PH A 27 4.400 2.815 0.263 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.829 -4.713 -3.286 1.00 0.52 H new HETATM 0 H33A 4PH A 27 7.193 -3.698 -3.812 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.915 -2.393 -4.165 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.941 -3.188 -0.485 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.851 -0.410 -3.153 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.881 -1.205 0.531 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.529 0.220 0.212 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.465 0.982 -1.365 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.669 1.239 0.713 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.238 -4.495 -2.221 1.00 0.52 H new HETATM 0 H 4PH A 27 3.382 2.842 0.206 1.00 0.25 H new ATOM 430 N GLN A 28 5.671 2.633 -2.285 1.00 0.18 N ATOM 431 CA GLN A 28 6.528 2.967 -3.416 1.00 0.23 C ATOM 432 C GLN A 28 7.710 3.823 -2.969 1.00 0.23 C ATOM 433 O GLN A 28 8.848 3.605 -3.394 1.00 0.31 O ATOM 434 CB GLN A 28 5.720 3.688 -4.500 1.00 0.32 C ATOM 435 CG GLN A 28 4.684 2.801 -5.182 1.00 0.39 C ATOM 436 CD GLN A 28 3.724 3.589 -6.051 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.420 4.748 -5.770 1.00 1.85 O ATOM 438 NE2 GLN A 28 3.239 2.968 -7.113 1.00 1.75 N ATOM 0 H GLN A 28 4.715 2.979 -2.364 1.00 0.18 H new ATOM 0 HA GLN A 28 6.922 2.040 -3.833 1.00 0.23 H new ATOM 0 HB2 GLN A 28 5.215 4.545 -4.055 1.00 0.32 H new ATOM 0 HB3 GLN A 28 6.405 4.077 -5.253 1.00 0.32 H new ATOM 0 HG2 GLN A 28 5.194 2.057 -5.793 1.00 0.39 H new ATOM 0 HG3 GLN A 28 4.120 2.258 -4.424 1.00 0.39 H new ATOM 0 HE21 GLN A 28 3.515 2.007 -7.312 1.00 1.75 H new ATOM 0 HE22 GLN A 28 2.589 3.450 -7.733 1.00 1.75 H new ATOM 447 N LYS A 29 7.431 4.777 -2.093 1.00 0.23 N ATOM 448 CA LYS A 29 8.456 5.657 -1.545 1.00 0.30 C ATOM 449 C LYS A 29 9.428 4.887 -0.652 1.00 0.25 C ATOM 450 O LYS A 29 10.645 5.078 -0.728 1.00 0.31 O ATOM 451 CB LYS A 29 7.788 6.789 -0.755 1.00 0.43 C ATOM 452 CG LYS A 29 8.751 7.659 0.039 1.00 0.56 C ATOM 453 CD LYS A 29 8.022 8.814 0.705 1.00 1.39 C ATOM 454 CE LYS A 29 8.915 9.565 1.679 1.00 1.98 C ATOM 455 NZ LYS A 29 9.185 8.777 2.912 1.00 2.62 N ATOM 0 H LYS A 29 6.492 4.964 -1.742 1.00 0.23 H new ATOM 0 HA LYS A 29 9.029 6.078 -2.371 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.235 7.422 -1.449 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.060 6.356 -0.069 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.251 7.055 0.796 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.526 8.047 -0.623 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.659 9.502 -0.058 1.00 1.39 H new ATOM 0 HD3 LYS A 29 7.148 8.434 1.234 1.00 1.39 H new ATOM 0 HE2 LYS A 29 9.859 9.809 1.191 1.00 1.98 H new ATOM 0 HE3 LYS A 29 8.443 10.509 1.949 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 9.651 9.384 3.616 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 8.288 8.422 3.300 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 9.805 7.974 2.682 1.00 2.62 H new ATOM 469 N ASP A 30 8.890 4.007 0.182 1.00 0.23 N ATOM 470 CA ASP A 30 9.705 3.269 1.144 1.00 0.30 C ATOM 471 C ASP A 30 10.475 2.140 0.459 1.00 0.30 C ATOM 472 O ASP A 30 11.600 1.826 0.840 1.00 0.38 O ATOM 473 CB ASP A 30 8.837 2.713 2.277 1.00 0.41 C ATOM 474 CG ASP A 30 9.656 2.254 3.465 1.00 0.55 C ATOM 475 OD1 ASP A 30 10.578 2.993 3.874 1.00 0.73 O ATOM 476 OD2 ASP A 30 9.352 1.183 4.029 1.00 0.67 O ATOM 0 H ASP A 30 7.895 3.785 0.214 1.00 0.23 H new ATOM 0 HA ASP A 30 10.428 3.964 1.571 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.133 3.480 2.600 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.248 1.877 1.901 1.00 0.41 H new ATOM 481 N LEU A 31 9.865 1.547 -0.562 1.00 0.26 N ATOM 482 CA LEU A 31 10.500 0.486 -1.338 1.00 0.35 C ATOM 483 C LEU A 31 11.732 1.037 -2.043 1.00 0.38 C ATOM 484 O LEU A 31 12.788 0.404 -2.066 1.00 0.47 O ATOM 485 CB LEU A 31 9.497 -0.081 -2.361 1.00 0.38 C ATOM 486 CG LEU A 31 9.766 -1.501 -2.880 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.971 -1.539 -3.802 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.955 -2.458 -1.717 1.00 1.09 C ATOM 0 H LEU A 31 8.924 1.785 -0.874 1.00 0.26 H new ATOM 0 HA LEU A 31 10.810 -0.320 -0.672 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.505 -0.067 -1.908 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.467 0.593 -3.217 1.00 0.38 H new ATOM 0 HG LEU A 31 8.898 -1.815 -3.460 1.00 0.55 H new ATOM 0 HD11 LEU A 31 11.131 -2.560 -4.150 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.795 -0.887 -4.658 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.854 -1.197 -3.261 1.00 0.71 H new ATOM 0 HD21 LEU A 31 10.145 -3.461 -2.099 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.802 -2.133 -1.113 1.00 1.09 H new ATOM 0 HD23 LEU A 31 9.054 -2.468 -1.104 1.00 1.09 H new ATOM 500 N ALA A 32 11.587 2.231 -2.598 1.00 0.38 N ATOM 501 CA ALA A 32 12.679 2.905 -3.278 1.00 0.47 C ATOM 502 C ALA A 32 13.787 3.278 -2.297 1.00 0.48 C ATOM 503 O ALA A 32 14.966 3.294 -2.645 1.00 0.59 O ATOM 504 CB ALA A 32 12.153 4.141 -3.983 1.00 0.54 C ATOM 0 H ALA A 32 10.713 2.757 -2.589 1.00 0.38 H new ATOM 0 HA ALA A 32 13.105 2.225 -4.016 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.973 4.646 -4.493 1.00 0.54 H new ATOM 0 HB2 ALA A 32 11.397 3.850 -4.712 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.710 4.817 -3.251 1.00 0.54 H new ATOM 510 N ASP A 33 13.389 3.576 -1.068 1.00 0.44 N ATOM 511 CA ASP A 33 14.332 3.924 -0.004 1.00 0.54 C ATOM 512 C ASP A 33 15.058 2.680 0.512 1.00 0.58 C ATOM 513 O ASP A 33 16.177 2.765 1.017 1.00 0.72 O ATOM 514 CB ASP A 33 13.587 4.618 1.144 1.00 0.61 C ATOM 515 CG ASP A 33 14.491 4.991 2.302 1.00 0.77 C ATOM 516 OD1 ASP A 33 15.243 5.980 2.177 1.00 0.92 O ATOM 517 OD2 ASP A 33 14.468 4.288 3.337 1.00 0.82 O ATOM 0 H ASP A 33 12.411 3.585 -0.777 1.00 0.44 H new ATOM 0 HA ASP A 33 15.078 4.606 -0.412 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.104 5.518 0.764 1.00 0.61 H new ATOM 0 HB3 ASP A 33 12.796 3.961 1.506 1.00 0.61 H new HETATM 522 CA 4PH A 34 14.969 0.260 0.816 1.00 0.64 C HETATM 523 CB 4PH A 34 13.877 -0.817 0.770 1.00 0.63 C HETATM 524 CG 4PH A 34 14.302 -2.176 1.262 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.274 -3.274 0.417 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.703 -2.358 2.575 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.645 -4.525 0.871 1.00 1.77 C HETATM 528 CE1 4PH A 34 15.071 -3.607 3.036 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.041 -4.687 2.181 1.00 1.04 C HETATM 530 C 4PH A 34 16.166 -0.146 -0.044 1.00 0.74 C HETATM 531 C33 4PH A 34 15.409 -5.944 2.642 1.00 1.19 C HETATM 532 O 4PH A 34 17.085 -0.821 0.423 1.00 1.40 O HETATM 533 N 4PH A 34 14.412 1.531 0.368 1.00 0.53 N HETATM 0 H33B 4PH A 34 14.570 -6.632 2.533 1.00 1.19 H new HETATM 0 H33A 4PH A 34 16.256 -6.310 2.063 1.00 1.19 H new HETATM 0 HE2 4PH A 34 14.625 -5.380 0.196 1.00 1.77 H new HETATM 0 HE1 4PH A 34 15.384 -3.738 4.072 1.00 1.26 H new HETATM 0 HD2 4PH A 34 13.956 -3.149 -0.618 1.00 1.65 H new HETATM 0 HD1 4PH A 34 14.729 -1.505 3.253 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.030 -0.480 1.367 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.525 -0.913 -0.257 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.323 0.369 1.841 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.690 -5.878 3.693 1.00 1.19 H new HETATM 0 H 4PH A 34 13.433 1.588 0.088 1.00 0.53 H new HETATM 545 N NH2 A 35 16.157 0.272 -1.301 1.00 1.30 N TER 548 NH2 A 35