USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 LYS NZ :NH3+ 163:sc= 2 (180deg=0.913) USER MOD Set 1.2: A 20 TYR OH : rot 30:sc= 0.738 USER MOD Single : A 3 LYS NZ :NH3+ -144:sc= -0.942 (180deg=-2.71!) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.015 (180deg=-0.232) USER MOD Single : A 7 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00328) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.015) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0415 (180deg=-0.295) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 172:sc=-0.00387 (180deg=-0.0792) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.826 -3.784 4.064 1.00 0.00 C HETATM 2 O ACE A 0 14.651 -3.537 5.259 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.451 -2.765 3.152 1.00 0.00 C HETATM 0 H1 ACE A 0 16.366 -3.173 2.723 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.754 -2.517 2.351 1.00 0.00 H new HETATM 0 H3 ACE A 0 15.687 -1.865 3.720 1.00 0.00 H new ATOM 7 N PRO A 1 14.470 -4.955 3.524 1.00 0.00 N ATOM 8 CA PRO A 1 13.345 -5.095 2.590 1.00 0.00 C ATOM 9 C PRO A 1 12.021 -4.690 3.231 1.00 0.00 C ATOM 10 O PRO A 1 11.582 -5.304 4.205 1.00 0.00 O ATOM 11 CB PRO A 1 13.331 -6.597 2.256 1.00 0.00 C ATOM 12 CG PRO A 1 14.677 -7.104 2.636 1.00 0.00 C ATOM 13 CD PRO A 1 15.142 -6.239 3.777 1.00 0.00 C ATOM 0 HA PRO A 1 13.461 -4.454 1.716 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.547 -7.114 2.809 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.135 -6.761 1.196 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.629 -8.151 2.935 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.368 -7.044 1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 1 14.857 -6.659 4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.227 -6.131 3.784 1.00 0.00 H new ATOM 21 N PRO A 2 11.374 -3.641 2.705 1.00 0.00 N ATOM 22 CA PRO A 2 10.080 -3.196 3.206 1.00 0.00 C ATOM 23 C PRO A 2 8.943 -4.072 2.690 1.00 0.00 C ATOM 24 O PRO A 2 8.991 -4.571 1.565 1.00 0.00 O ATOM 25 CB PRO A 2 9.954 -1.769 2.671 1.00 0.00 C ATOM 26 CG PRO A 2 10.845 -1.694 1.476 1.00 0.00 C ATOM 27 CD PRO A 2 11.855 -2.813 1.583 1.00 0.00 C ATOM 0 HA PRO A 2 10.017 -3.252 4.293 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.922 -1.543 2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.253 -1.042 3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.264 -1.790 0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.348 -0.728 1.434 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.908 -3.389 0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.856 -2.427 1.776 1.00 0.00 H new ATOM 35 N LYS A 3 7.928 -4.261 3.514 1.00 0.00 N ATOM 36 CA LYS A 3 6.795 -5.092 3.141 1.00 0.00 C ATOM 37 C LYS A 3 5.702 -4.229 2.526 1.00 0.00 C ATOM 38 O LYS A 3 5.446 -3.121 2.995 1.00 0.00 O ATOM 39 CB LYS A 3 6.256 -5.840 4.367 1.00 0.00 C ATOM 40 CG LYS A 3 5.099 -6.781 4.056 1.00 0.00 C ATOM 41 CD LYS A 3 4.638 -7.560 5.286 1.00 0.00 C ATOM 42 CE LYS A 3 3.704 -6.754 6.186 1.00 0.00 C ATOM 43 NZ LYS A 3 4.390 -5.633 6.881 1.00 0.00 N ATOM 0 H LYS A 3 7.864 -3.851 4.446 1.00 0.00 H new ATOM 0 HA LYS A 3 7.122 -5.827 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.067 -6.413 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.930 -5.112 5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.263 -6.206 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.402 -7.481 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.129 -8.469 4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.510 -7.870 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.885 -6.356 5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.262 -7.418 6.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.991 -5.520 7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.407 -5.839 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.252 -4.754 6.342 1.00 0.00 H new ATOM 57 N LYS A 4 5.062 -4.728 1.481 1.00 0.00 N ATOM 58 CA LYS A 4 4.005 -3.980 0.826 1.00 0.00 C ATOM 59 C LYS A 4 2.665 -4.300 1.473 1.00 0.00 C ATOM 60 O LYS A 4 2.332 -5.472 1.659 1.00 0.00 O ATOM 61 CB LYS A 4 3.942 -4.322 -0.669 1.00 0.00 C ATOM 62 CG LYS A 4 2.974 -3.446 -1.456 1.00 0.00 C ATOM 63 CD LYS A 4 2.782 -3.949 -2.879 1.00 0.00 C ATOM 64 CE LYS A 4 1.962 -5.233 -2.917 1.00 0.00 C ATOM 65 NZ LYS A 4 0.560 -5.011 -2.465 1.00 0.00 N ATOM 0 H LYS A 4 5.255 -5.642 1.071 1.00 0.00 H new ATOM 0 HA LYS A 4 4.221 -2.917 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.939 -4.223 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.648 -5.366 -0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.011 -3.421 -0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.348 -2.423 -1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.284 -3.182 -3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.755 -4.125 -3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.957 -5.631 -3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.433 -5.984 -2.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.033 -5.809 -2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.537 -4.938 -1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.196 -4.131 -2.882 1.00 0.00 H new ATOM 79 N PRO A 5 1.890 -3.273 1.857 1.00 0.00 N ATOM 80 CA PRO A 5 0.522 -3.477 2.324 1.00 0.00 C ATOM 81 C PRO A 5 -0.322 -4.165 1.256 1.00 0.00 C ATOM 82 O PRO A 5 -0.008 -4.102 0.064 1.00 0.00 O ATOM 83 CB PRO A 5 0.005 -2.061 2.606 1.00 0.00 C ATOM 84 CG PRO A 5 0.962 -1.136 1.933 1.00 0.00 C ATOM 85 CD PRO A 5 2.281 -1.853 1.889 1.00 0.00 C ATOM 0 HA PRO A 5 0.473 -4.120 3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.005 -1.929 2.217 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.038 -1.867 3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.621 -0.887 0.928 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.047 -0.198 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.861 -1.575 1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.894 -1.623 2.761 1.00 0.00 H new ATOM 93 N LYS A 6 -1.375 -4.833 1.680 1.00 0.00 N ATOM 94 CA LYS A 6 -2.207 -5.595 0.766 1.00 0.00 C ATOM 95 C LYS A 6 -3.316 -4.732 0.176 1.00 0.00 C ATOM 96 O LYS A 6 -3.968 -3.963 0.887 1.00 0.00 O ATOM 97 CB LYS A 6 -2.785 -6.806 1.488 1.00 0.00 C ATOM 98 CG LYS A 6 -1.713 -7.770 1.962 1.00 0.00 C ATOM 99 CD LYS A 6 -2.291 -8.903 2.788 1.00 0.00 C ATOM 100 CE LYS A 6 -1.201 -9.850 3.264 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.220 -9.172 4.153 1.00 0.00 N ATOM 0 H LYS A 6 -1.677 -4.865 2.654 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.589 -5.938 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.369 -6.469 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.470 -7.329 0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.189 -8.181 1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.976 -7.229 2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.822 -8.495 3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.021 -9.454 2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.655 -10.686 3.796 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.681 -10.266 2.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.347 -9.886 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.407 -8.569 3.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.727 -8.586 4.846 1.00 0.00 H new ATOM 115 N LYS A 7 -3.503 -4.859 -1.133 1.00 0.00 N ATOM 116 CA LYS A 7 -4.513 -4.099 -1.859 1.00 0.00 C ATOM 117 C LYS A 7 -5.909 -4.646 -1.574 1.00 0.00 C ATOM 118 O LYS A 7 -6.210 -5.794 -1.901 1.00 0.00 O ATOM 119 CB LYS A 7 -4.238 -4.159 -3.372 1.00 0.00 C ATOM 120 CG LYS A 7 -5.275 -3.436 -4.222 1.00 0.00 C ATOM 121 CD LYS A 7 -5.048 -3.699 -5.706 1.00 0.00 C ATOM 122 CE LYS A 7 -6.163 -3.117 -6.565 1.00 0.00 C ATOM 123 NZ LYS A 7 -6.179 -1.633 -6.535 1.00 0.00 N ATOM 0 H LYS A 7 -2.959 -5.491 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.464 -3.063 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.257 -3.727 -3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.195 -5.203 -3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.275 -3.766 -3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.226 -2.365 -4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.094 -3.268 -6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.981 -4.773 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.041 -3.456 -7.594 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.124 -3.496 -6.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.932 -1.281 -7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.355 -1.307 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.261 -1.269 -6.861 1.00 0.00 H new ATOM 137 N PRO A 8 -6.773 -3.833 -0.950 1.00 0.00 N ATOM 138 CA PRO A 8 -8.167 -4.206 -0.705 1.00 0.00 C ATOM 139 C PRO A 8 -8.921 -4.457 -2.007 1.00 0.00 C ATOM 140 O PRO A 8 -9.080 -3.551 -2.828 1.00 0.00 O ATOM 141 CB PRO A 8 -8.751 -2.992 0.025 1.00 0.00 C ATOM 142 CG PRO A 8 -7.584 -2.217 0.522 1.00 0.00 C ATOM 143 CD PRO A 8 -6.456 -2.495 -0.425 1.00 0.00 C ATOM 0 HA PRO A 8 -8.248 -5.131 -0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.363 -2.390 -0.646 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.393 -3.303 0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.811 -1.151 0.554 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.322 -2.517 1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.407 -1.752 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.492 -2.481 0.083 1.00 0.00 H new ATOM 151 N GLY A 9 -9.374 -5.687 -2.196 1.00 0.00 N ATOM 152 CA GLY A 9 -10.035 -6.049 -3.433 1.00 0.00 C ATOM 153 C GLY A 9 -11.473 -6.465 -3.229 1.00 0.00 C ATOM 154 O GLY A 9 -12.360 -6.043 -3.971 1.00 0.00 O ATOM 0 H GLY A 9 -9.296 -6.442 -1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.000 -5.203 -4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.489 -6.865 -3.906 1.00 0.00 H new ATOM 158 N ASP A 10 -11.712 -7.293 -2.225 1.00 0.00 N ATOM 159 CA ASP A 10 -13.056 -7.783 -1.954 1.00 0.00 C ATOM 160 C ASP A 10 -13.713 -6.974 -0.841 1.00 0.00 C ATOM 161 O ASP A 10 -13.148 -6.817 0.245 1.00 0.00 O ATOM 162 CB ASP A 10 -13.035 -9.277 -1.601 1.00 0.00 C ATOM 163 CG ASP A 10 -12.318 -9.584 -0.301 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.095 -9.346 -0.217 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.967 -10.090 0.639 1.00 0.00 O ATOM 0 H ASP A 10 -10.997 -7.640 -1.586 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.649 -7.659 -2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.060 -9.641 -1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.553 -9.826 -2.410 1.00 0.00 H new ATOM 170 N ASN A 11 -14.904 -6.457 -1.139 1.00 0.00 N ATOM 171 CA ASN A 11 -15.662 -5.604 -0.216 1.00 0.00 C ATOM 172 C ASN A 11 -14.788 -4.459 0.297 1.00 0.00 C ATOM 173 O ASN A 11 -14.378 -4.441 1.459 1.00 0.00 O ATOM 174 CB ASN A 11 -16.224 -6.419 0.957 1.00 0.00 C ATOM 175 CG ASN A 11 -17.270 -5.648 1.750 1.00 0.00 C ATOM 176 OD1 ASN A 11 -16.958 -4.992 2.747 1.00 0.00 O ATOM 177 ND2 ASN A 11 -18.521 -5.719 1.314 1.00 0.00 N ATOM 0 H ASN A 11 -15.375 -6.617 -2.030 1.00 0.00 H new ATOM 0 HA ASN A 11 -16.503 -5.181 -0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -16.666 -7.340 0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.408 -6.707 1.620 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -19.262 -5.221 1.807 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -18.742 -6.272 0.486 1.00 0.00 H new ATOM 184 N ALA A 12 -14.479 -3.519 -0.585 1.00 0.00 N ATOM 185 CA ALA A 12 -13.600 -2.417 -0.236 1.00 0.00 C ATOM 186 C ALA A 12 -14.126 -1.093 -0.767 1.00 0.00 C ATOM 187 O ALA A 12 -14.555 -0.997 -1.917 1.00 0.00 O ATOM 188 CB ALA A 12 -12.201 -2.676 -0.764 1.00 0.00 C ATOM 0 H ALA A 12 -14.824 -3.499 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.566 -2.349 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.551 -1.843 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.811 -3.595 -0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.234 -2.776 -1.849 1.00 0.00 H new ATOM 194 N THR A 13 -14.098 -0.086 0.088 1.00 0.00 N ATOM 195 CA THR A 13 -14.514 1.254 -0.275 1.00 0.00 C ATOM 196 C THR A 13 -13.329 2.058 -0.808 1.00 0.00 C ATOM 197 O THR A 13 -12.177 1.734 -0.512 1.00 0.00 O ATOM 198 CB THR A 13 -15.108 1.973 0.946 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.200 1.874 2.052 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.451 1.375 1.326 1.00 0.00 C ATOM 0 H THR A 13 -13.785 -0.176 1.055 1.00 0.00 H new ATOM 0 HA THR A 13 -15.271 1.176 -1.055 1.00 0.00 H new ATOM 0 HB THR A 13 -15.260 3.022 0.691 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.580 2.335 2.829 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.851 1.901 2.193 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.143 1.474 0.490 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.324 0.320 1.568 1.00 0.00 H new ATOM 208 N PRO A 14 -13.585 3.110 -1.608 1.00 0.00 N ATOM 209 CA PRO A 14 -12.526 4.004 -2.100 1.00 0.00 C ATOM 210 C PRO A 14 -11.682 4.569 -0.961 1.00 0.00 C ATOM 211 O PRO A 14 -10.483 4.790 -1.112 1.00 0.00 O ATOM 212 CB PRO A 14 -13.305 5.121 -2.797 1.00 0.00 C ATOM 213 CG PRO A 14 -14.576 4.484 -3.215 1.00 0.00 C ATOM 214 CD PRO A 14 -14.912 3.498 -2.126 1.00 0.00 C ATOM 0 HA PRO A 14 -11.820 3.490 -2.753 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.484 5.959 -2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.757 5.512 -3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.367 5.225 -3.330 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.466 3.983 -4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.532 3.949 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.461 2.640 -2.514 1.00 0.00 H new ATOM 222 N GLU A 15 -12.325 4.778 0.182 1.00 0.00 N ATOM 223 CA GLU A 15 -11.650 5.262 1.379 1.00 0.00 C ATOM 224 C GLU A 15 -10.599 4.254 1.847 1.00 0.00 C ATOM 225 O GLU A 15 -9.515 4.630 2.297 1.00 0.00 O ATOM 226 CB GLU A 15 -12.678 5.511 2.489 1.00 0.00 C ATOM 227 CG GLU A 15 -12.078 6.003 3.791 1.00 0.00 C ATOM 228 CD GLU A 15 -13.110 6.116 4.891 1.00 0.00 C ATOM 229 OE1 GLU A 15 -13.748 7.182 5.005 1.00 0.00 O ATOM 230 OE2 GLU A 15 -13.293 5.134 5.642 1.00 0.00 O ATOM 0 H GLU A 15 -13.325 4.617 0.304 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.145 6.199 1.144 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.406 6.243 2.138 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.222 4.586 2.679 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.288 5.321 4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.614 6.976 3.630 1.00 0.00 H new ATOM 237 N LYS A 16 -10.919 2.973 1.712 1.00 0.00 N ATOM 238 CA LYS A 16 -10.021 1.912 2.131 1.00 0.00 C ATOM 239 C LYS A 16 -8.863 1.796 1.145 1.00 0.00 C ATOM 240 O LYS A 16 -7.723 1.528 1.532 1.00 0.00 O ATOM 241 CB LYS A 16 -10.785 0.585 2.225 1.00 0.00 C ATOM 242 CG LYS A 16 -9.964 -0.564 2.795 1.00 0.00 C ATOM 243 CD LYS A 16 -9.639 -0.358 4.269 1.00 0.00 C ATOM 244 CE LYS A 16 -10.893 -0.379 5.132 1.00 0.00 C ATOM 245 NZ LYS A 16 -11.623 -1.670 5.029 1.00 0.00 N ATOM 0 H LYS A 16 -11.799 2.646 1.313 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.618 2.149 3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.669 0.730 2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.136 0.309 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.513 -1.498 2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.037 -0.662 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.955 -1.138 4.603 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.125 0.594 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.620 -0.200 6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.553 0.435 4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.311 -1.743 5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.123 -1.714 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.946 -2.457 5.091 1.00 0.00 H new ATOM 259 N LEU A 17 -9.166 2.003 -0.130 1.00 0.00 N ATOM 260 CA LEU A 17 -8.144 2.004 -1.167 1.00 0.00 C ATOM 261 C LEU A 17 -7.218 3.201 -1.008 1.00 0.00 C ATOM 262 O LEU A 17 -6.013 3.093 -1.220 1.00 0.00 O ATOM 263 CB LEU A 17 -8.766 2.009 -2.567 1.00 0.00 C ATOM 264 CG LEU A 17 -9.137 0.636 -3.147 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.931 -0.292 -3.154 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.289 0.008 -2.380 1.00 0.00 C ATOM 0 H LEU A 17 -10.112 2.172 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.564 1.088 -1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.665 2.625 -2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.068 2.493 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.461 0.788 -4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.218 -1.258 -3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.140 0.144 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.570 -0.428 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.529 -0.963 -2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.003 -0.122 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.162 0.657 -2.439 1.00 0.00 H new ATOM 278 N ALA A 18 -7.789 4.338 -0.629 1.00 0.00 N ATOM 279 CA ALA A 18 -7.015 5.544 -0.395 1.00 0.00 C ATOM 280 C ALA A 18 -5.994 5.317 0.709 1.00 0.00 C ATOM 281 O ALA A 18 -4.852 5.769 0.618 1.00 0.00 O ATOM 282 CB ALA A 18 -7.936 6.690 -0.033 1.00 0.00 C ATOM 0 H ALA A 18 -8.792 4.447 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.480 5.798 -1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.346 7.590 0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.636 6.867 -0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.490 6.440 0.871 1.00 0.00 H new ATOM 288 N ALA A 19 -6.422 4.609 1.748 1.00 0.00 N ATOM 289 CA ALA A 19 -5.536 4.228 2.833 1.00 0.00 C ATOM 290 C ALA A 19 -4.380 3.394 2.306 1.00 0.00 C ATOM 291 O ALA A 19 -3.224 3.599 2.682 1.00 0.00 O ATOM 292 CB ALA A 19 -6.303 3.455 3.891 1.00 0.00 C ATOM 0 H ALA A 19 -7.384 4.287 1.859 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.132 5.134 3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.627 3.175 4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.104 4.078 4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.729 2.555 3.447 1.00 0.00 H new ATOM 298 N TYR A 20 -4.707 2.463 1.419 1.00 0.00 N ATOM 299 CA TYR A 20 -3.708 1.617 0.792 1.00 0.00 C ATOM 300 C TYR A 20 -2.758 2.441 -0.059 1.00 0.00 C ATOM 301 O TYR A 20 -1.548 2.305 0.060 1.00 0.00 O ATOM 302 CB TYR A 20 -4.371 0.539 -0.066 1.00 0.00 C ATOM 303 CG TYR A 20 -3.391 -0.265 -0.894 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.334 -0.120 -2.274 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.524 -1.164 -0.295 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.439 -0.853 -3.034 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.628 -1.898 -1.047 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.589 -1.742 -2.412 1.00 0.00 C ATOM 309 OH TYR A 20 -0.695 -2.480 -3.157 1.00 0.00 O ATOM 0 H TYR A 20 -5.664 2.276 1.118 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.137 1.134 1.585 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.927 -0.138 0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.095 1.010 -0.731 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.999 0.577 -2.762 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.549 -1.293 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.407 -0.729 -4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.959 -2.594 -0.563 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.438 -1.973 -3.955 1.00 0.00 H new ATOM 319 N GLU A 21 -3.310 3.298 -0.908 1.00 0.00 N ATOM 320 CA GLU A 21 -2.497 4.103 -1.812 1.00 0.00 C ATOM 321 C GLU A 21 -1.573 5.036 -1.036 1.00 0.00 C ATOM 322 O GLU A 21 -0.456 5.314 -1.471 1.00 0.00 O ATOM 323 CB GLU A 21 -3.370 4.909 -2.781 1.00 0.00 C ATOM 324 CG GLU A 21 -4.203 4.050 -3.726 1.00 0.00 C ATOM 325 CD GLU A 21 -4.719 4.822 -4.922 1.00 0.00 C ATOM 326 OE1 GLU A 21 -5.715 5.561 -4.781 1.00 0.00 O ATOM 327 OE2 GLU A 21 -4.131 4.679 -6.019 1.00 0.00 O ATOM 0 H GLU A 21 -4.315 3.454 -0.990 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.885 3.415 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.038 5.550 -2.205 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.730 5.564 -3.371 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.600 3.211 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.047 3.630 -3.179 1.00 0.00 H new ATOM 334 N LYS A 22 -2.031 5.503 0.119 1.00 0.00 N ATOM 335 CA LYS A 22 -1.211 6.355 0.969 1.00 0.00 C ATOM 336 C LYS A 22 0.001 5.584 1.480 1.00 0.00 C ATOM 337 O LYS A 22 1.130 6.081 1.449 1.00 0.00 O ATOM 338 CB LYS A 22 -2.031 6.897 2.144 1.00 0.00 C ATOM 339 CG LYS A 22 -1.224 7.755 3.114 1.00 0.00 C ATOM 340 CD LYS A 22 -2.073 8.238 4.284 1.00 0.00 C ATOM 341 CE LYS A 22 -3.218 9.130 3.826 1.00 0.00 C ATOM 342 NZ LYS A 22 -4.073 9.568 4.960 1.00 0.00 N ATOM 0 H LYS A 22 -2.962 5.307 0.487 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.863 7.200 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.860 7.488 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.465 6.059 2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.379 7.180 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.813 8.614 2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.475 7.378 4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.445 8.786 4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.814 10.006 3.318 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.827 8.593 3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.840 10.173 4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.480 8.734 5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.498 10.103 5.642 1.00 0.00 H new ATOM 356 N GLU A 23 -0.239 4.358 1.930 1.00 0.00 N ATOM 357 CA GLU A 23 0.832 3.505 2.422 1.00 0.00 C ATOM 358 C GLU A 23 1.663 2.970 1.264 1.00 0.00 C ATOM 359 O GLU A 23 2.861 2.731 1.403 1.00 0.00 O ATOM 360 CB GLU A 23 0.268 2.347 3.248 1.00 0.00 C ATOM 361 CG GLU A 23 -0.410 2.794 4.530 1.00 0.00 C ATOM 362 CD GLU A 23 -0.776 1.634 5.427 1.00 0.00 C ATOM 363 OE1 GLU A 23 0.091 1.188 6.210 1.00 0.00 O ATOM 364 OE2 GLU A 23 -1.932 1.170 5.368 1.00 0.00 O ATOM 0 H GLU A 23 -1.166 3.934 1.964 1.00 0.00 H new ATOM 0 HA GLU A 23 1.475 4.106 3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.448 1.793 2.641 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.077 1.659 3.494 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.252 3.472 5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.310 3.357 4.284 1.00 0.00 H new ATOM 371 N LEU A 24 1.015 2.791 0.122 1.00 0.00 N ATOM 372 CA LEU A 24 1.689 2.349 -1.087 1.00 0.00 C ATOM 373 C LEU A 24 2.715 3.383 -1.512 1.00 0.00 C ATOM 374 O LEU A 24 3.832 3.044 -1.881 1.00 0.00 O ATOM 375 CB LEU A 24 0.681 2.121 -2.217 1.00 0.00 C ATOM 376 CG LEU A 24 1.272 1.538 -3.503 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.855 0.157 -3.249 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.216 1.487 -4.594 1.00 0.00 C ATOM 0 H LEU A 24 0.013 2.947 0.009 1.00 0.00 H new ATOM 0 HA LEU A 24 2.192 1.405 -0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.100 1.451 -1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.202 3.071 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 24 2.080 2.188 -3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.270 -0.239 -4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.643 0.227 -2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.070 -0.509 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.651 1.070 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.614 0.860 -4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.148 2.494 -4.795 1.00 0.00 H new ATOM 390 N ALA A 25 2.329 4.647 -1.432 1.00 0.00 N ATOM 391 CA ALA A 25 3.224 5.744 -1.757 1.00 0.00 C ATOM 392 C ALA A 25 4.439 5.738 -0.838 1.00 0.00 C ATOM 393 O ALA A 25 5.568 5.960 -1.279 1.00 0.00 O ATOM 394 CB ALA A 25 2.482 7.059 -1.646 1.00 0.00 C ATOM 0 H ALA A 25 1.395 4.939 -1.143 1.00 0.00 H new ATOM 0 HA ALA A 25 3.575 5.619 -2.781 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.157 7.879 -1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.641 7.062 -2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.113 7.184 -0.628 1.00 0.00 H new ATOM 400 N ALA A 26 4.201 5.468 0.440 1.00 0.00 N ATOM 401 CA ALA A 26 5.277 5.383 1.415 1.00 0.00 C ATOM 402 C ALA A 26 6.168 4.187 1.114 1.00 0.00 C ATOM 403 O ALA A 26 7.396 4.267 1.205 1.00 0.00 O ATOM 404 CB ALA A 26 4.709 5.292 2.820 1.00 0.00 C ATOM 0 H ALA A 26 3.270 5.304 0.824 1.00 0.00 H new ATOM 0 HA ALA A 26 5.883 6.287 1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.526 5.229 3.539 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.110 6.178 3.028 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.083 4.403 2.903 1.00 0.00 H new ATOM 410 N TYR A 27 5.536 3.083 0.736 1.00 0.00 N ATOM 411 CA TYR A 27 6.250 1.874 0.360 1.00 0.00 C ATOM 412 C TYR A 27 7.095 2.107 -0.885 1.00 0.00 C ATOM 413 O TYR A 27 8.271 1.749 -0.917 1.00 0.00 O ATOM 414 CB TYR A 27 5.265 0.725 0.122 1.00 0.00 C ATOM 415 CG TYR A 27 5.890 -0.479 -0.542 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.575 -1.429 0.199 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.800 -0.654 -1.914 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.156 -2.527 -0.412 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.374 -1.747 -2.535 1.00 0.00 C ATOM 420 CZ TYR A 27 7.052 -2.680 -1.780 1.00 0.00 C ATOM 421 OH TYR A 27 7.625 -3.772 -2.395 1.00 0.00 O ATOM 0 H TYR A 27 4.521 3.002 0.682 1.00 0.00 H new ATOM 0 HA TYR A 27 6.915 1.604 1.180 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.836 0.421 1.077 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.443 1.085 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.657 -1.311 1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.272 0.077 -2.508 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.687 -3.259 0.178 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.292 -1.869 -3.605 1.00 0.00 H new ATOM 0 HH TYR A 27 7.459 -3.729 -3.360 1.00 0.00 H new ATOM 431 N GLU A 28 6.495 2.714 -1.904 1.00 0.00 N ATOM 432 CA GLU A 28 7.194 2.972 -3.157 1.00 0.00 C ATOM 433 C GLU A 28 8.378 3.905 -2.931 1.00 0.00 C ATOM 434 O GLU A 28 9.366 3.856 -3.660 1.00 0.00 O ATOM 435 CB GLU A 28 6.249 3.562 -4.206 1.00 0.00 C ATOM 436 CG GLU A 28 5.143 2.612 -4.649 1.00 0.00 C ATOM 437 CD GLU A 28 4.284 3.194 -5.750 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.220 2.585 -6.839 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.674 4.265 -5.539 1.00 0.00 O ATOM 0 H GLU A 28 5.527 3.036 -1.886 1.00 0.00 H new ATOM 0 HA GLU A 28 7.566 2.018 -3.531 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.796 4.468 -3.803 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.831 3.858 -5.079 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.587 1.679 -4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.514 2.368 -3.793 1.00 0.00 H new ATOM 446 N LYS A 29 8.277 4.744 -1.905 1.00 0.00 N ATOM 447 CA LYS A 29 9.379 5.611 -1.514 1.00 0.00 C ATOM 448 C LYS A 29 10.566 4.764 -1.069 1.00 0.00 C ATOM 449 O LYS A 29 11.691 4.950 -1.537 1.00 0.00 O ATOM 450 CB LYS A 29 8.946 6.543 -0.377 1.00 0.00 C ATOM 451 CG LYS A 29 10.072 7.418 0.164 1.00 0.00 C ATOM 452 CD LYS A 29 9.610 8.304 1.317 1.00 0.00 C ATOM 453 CE LYS A 29 9.121 7.487 2.507 1.00 0.00 C ATOM 454 NZ LYS A 29 10.204 6.663 3.107 1.00 0.00 N ATOM 0 H LYS A 29 7.441 4.841 -1.329 1.00 0.00 H new ATOM 0 HA LYS A 29 9.671 6.219 -2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.139 7.184 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.541 5.943 0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.892 6.784 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.462 8.044 -0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.432 8.946 1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.809 8.958 0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.716 8.158 3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.306 6.837 2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.863 6.231 3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.481 5.915 2.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.026 7.266 3.312 1.00 0.00 H new ATOM 468 N GLU A 30 10.301 3.822 -0.172 1.00 0.00 N ATOM 469 CA GLU A 30 11.338 2.919 0.311 1.00 0.00 C ATOM 470 C GLU A 30 11.797 1.989 -0.806 1.00 0.00 C ATOM 471 O GLU A 30 12.957 1.582 -0.853 1.00 0.00 O ATOM 472 CB GLU A 30 10.848 2.097 1.507 1.00 0.00 C ATOM 473 CG GLU A 30 10.599 2.914 2.765 1.00 0.00 C ATOM 474 CD GLU A 30 10.318 2.042 3.969 1.00 0.00 C ATOM 475 OE1 GLU A 30 11.237 1.317 4.406 1.00 0.00 O ATOM 476 OE2 GLU A 30 9.188 2.085 4.497 1.00 0.00 O ATOM 0 H GLU A 30 9.379 3.664 0.235 1.00 0.00 H new ATOM 0 HA GLU A 30 12.181 3.528 0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.925 1.587 1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.584 1.325 1.729 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.468 3.540 2.967 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.755 3.584 2.599 1.00 0.00 H new ATOM 483 N LEU A 31 10.874 1.660 -1.699 1.00 0.00 N ATOM 484 CA LEU A 31 11.166 0.799 -2.838 1.00 0.00 C ATOM 485 C LEU A 31 12.155 1.477 -3.781 1.00 0.00 C ATOM 486 O LEU A 31 13.110 0.855 -4.249 1.00 0.00 O ATOM 487 CB LEU A 31 9.879 0.461 -3.594 1.00 0.00 C ATOM 488 CG LEU A 31 10.043 -0.546 -4.729 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.437 -1.904 -4.176 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.762 -0.638 -5.536 1.00 0.00 C ATOM 0 H LEU A 31 9.906 1.980 -1.656 1.00 0.00 H new ATOM 0 HA LEU A 31 11.611 -0.123 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.150 0.070 -2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.463 1.382 -4.003 1.00 0.00 H new ATOM 0 HG LEU A 31 10.839 -0.206 -5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.550 -2.612 -4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.381 -1.818 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.663 -2.258 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.891 -1.359 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.946 -0.960 -4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.526 0.339 -5.957 1.00 0.00 H new ATOM 502 N ALA A 32 11.918 2.755 -4.049 1.00 0.00 N ATOM 503 CA ALA A 32 12.797 3.540 -4.902 1.00 0.00 C ATOM 504 C ALA A 32 14.195 3.637 -4.302 1.00 0.00 C ATOM 505 O ALA A 32 15.194 3.592 -5.018 1.00 0.00 O ATOM 506 CB ALA A 32 12.213 4.924 -5.118 1.00 0.00 C ATOM 0 H ALA A 32 11.118 3.272 -3.684 1.00 0.00 H new ATOM 0 HA ALA A 32 12.880 3.038 -5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.878 5.504 -5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.237 4.837 -5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.104 5.427 -4.157 1.00 0.00 H new ATOM 512 N ALA A 33 14.258 3.762 -2.983 1.00 0.00 N ATOM 513 CA ALA A 33 15.531 3.799 -2.283 1.00 0.00 C ATOM 514 C ALA A 33 16.178 2.416 -2.253 1.00 0.00 C ATOM 515 O ALA A 33 17.402 2.289 -2.222 1.00 0.00 O ATOM 516 CB ALA A 33 15.334 4.326 -0.873 1.00 0.00 C ATOM 0 H ALA A 33 13.441 3.839 -2.378 1.00 0.00 H new ATOM 0 HA ALA A 33 16.201 4.471 -2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.293 4.350 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.919 5.333 -0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.648 3.674 -0.333 1.00 0.00 H new ATOM 522 N TYR A 34 15.342 1.385 -2.284 1.00 0.00 N ATOM 523 CA TYR A 34 15.803 0.002 -2.252 1.00 0.00 C ATOM 524 C TYR A 34 16.566 -0.331 -3.532 1.00 0.00 C ATOM 525 O TYR A 34 17.653 -0.905 -3.493 1.00 0.00 O ATOM 526 CB TYR A 34 14.603 -0.939 -2.087 1.00 0.00 C ATOM 527 CG TYR A 34 14.969 -2.386 -1.864 1.00 0.00 C ATOM 528 CD1 TYR A 34 15.396 -2.820 -0.620 1.00 0.00 C ATOM 529 CD2 TYR A 34 14.876 -3.317 -2.890 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.724 -4.142 -0.400 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.202 -4.643 -2.678 1.00 0.00 C ATOM 532 CZ TYR A 34 15.626 -5.049 -1.431 1.00 0.00 C ATOM 533 OH TYR A 34 15.951 -6.369 -1.212 1.00 0.00 O ATOM 0 H TYR A 34 14.328 1.483 -2.332 1.00 0.00 H new ATOM 0 HA TYR A 34 16.477 -0.129 -1.405 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.001 -0.596 -1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.977 -0.869 -2.977 1.00 0.00 H new ATOM 0 HD1 TYR A 34 15.474 -2.112 0.192 1.00 0.00 H new ATOM 0 HD2 TYR A 34 14.544 -3.000 -3.868 1.00 0.00 H new ATOM 0 HE1 TYR A 34 16.056 -4.464 0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 34 15.125 -5.357 -3.485 1.00 0.00 H new ATOM 0 HH TYR A 34 15.827 -6.878 -2.040 1.00 0.00 H new HETATM 543 N NH2 A 35 15.997 0.055 -4.664 1.00 0.00 N TER 546 NH2 A 35