USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 141:sc= 0.0356 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.102 USER MOD Single : A 3 MET CE :methyl 148:sc= -0.594 (180deg=-2.12!) USER MOD Single : A 4 ASN : amide:sc= -0.28 K(o=-0.28,f=-0.8) USER MOD Single : A 12 LYS NZ :NH3+ -132:sc= 1.29 (180deg=-0.629) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.199 USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0265) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 85:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.936 -12.314 7.426 1.00 0.00 N ATOM 2 CA GLY A 1 29.570 -10.894 7.643 1.00 0.00 C ATOM 3 C GLY A 1 28.075 -10.702 7.742 1.00 0.00 C ATOM 4 O GLY A 1 27.307 -11.440 7.121 1.00 0.00 O ATOM 0 H1 GLY A 1 30.730 -12.369 6.756 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.216 -12.743 8.331 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.119 -12.828 7.038 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.043 -10.534 8.557 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.959 -10.290 6.823 1.00 0.00 H new ATOM 10 N SER A 2 27.658 -9.724 8.529 1.00 0.00 N ATOM 11 CA SER A 2 26.249 -9.425 8.706 1.00 0.00 C ATOM 12 C SER A 2 25.788 -8.376 7.697 1.00 0.00 C ATOM 13 O SER A 2 25.737 -7.183 8.003 1.00 0.00 O ATOM 14 CB SER A 2 26.007 -8.932 10.130 1.00 0.00 C ATOM 15 OG SER A 2 27.236 -8.653 10.784 1.00 0.00 O ATOM 0 H SER A 2 28.284 -9.119 9.060 1.00 0.00 H new ATOM 0 HA SER A 2 25.672 -10.334 8.536 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.390 -8.034 10.108 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.454 -9.685 10.691 1.00 0.00 H new ATOM 0 HG SER A 2 27.058 -8.337 11.694 1.00 0.00 H new ATOM 21 N MET A 3 25.454 -8.825 6.497 1.00 0.00 N ATOM 22 CA MET A 3 25.028 -7.927 5.433 1.00 0.00 C ATOM 23 C MET A 3 23.508 -7.854 5.381 1.00 0.00 C ATOM 24 O MET A 3 22.834 -8.886 5.379 1.00 0.00 O ATOM 25 CB MET A 3 25.573 -8.404 4.085 1.00 0.00 C ATOM 26 CG MET A 3 27.029 -8.040 3.853 1.00 0.00 C ATOM 27 SD MET A 3 28.172 -9.292 4.481 1.00 0.00 S ATOM 28 CE MET A 3 27.526 -10.775 3.704 1.00 0.00 C ATOM 0 H MET A 3 25.470 -9.810 6.234 1.00 0.00 H new ATOM 0 HA MET A 3 25.423 -6.933 5.641 1.00 0.00 H new ATOM 0 HB2 MET A 3 25.464 -9.487 4.021 1.00 0.00 H new ATOM 0 HB3 MET A 3 24.968 -7.975 3.286 1.00 0.00 H new ATOM 0 HG2 MET A 3 27.199 -7.902 2.785 1.00 0.00 H new ATOM 0 HG3 MET A 3 27.242 -7.086 4.335 1.00 0.00 H new ATOM 0 HE1 MET A 3 28.345 -11.466 3.501 1.00 0.00 H new ATOM 0 HE2 MET A 3 26.806 -11.251 4.370 1.00 0.00 H new ATOM 0 HE3 MET A 3 27.034 -10.511 2.768 1.00 0.00 H new ATOM 38 N ASN A 4 22.965 -6.645 5.349 1.00 0.00 N ATOM 39 CA ASN A 4 21.516 -6.474 5.302 1.00 0.00 C ATOM 40 C ASN A 4 20.992 -6.629 3.886 1.00 0.00 C ATOM 41 O ASN A 4 20.669 -5.654 3.206 1.00 0.00 O ATOM 42 CB ASN A 4 21.058 -5.129 5.853 1.00 0.00 C ATOM 43 CG ASN A 4 22.071 -4.012 5.679 1.00 0.00 C ATOM 44 OD1 ASN A 4 22.680 -3.852 4.621 1.00 0.00 O ATOM 45 ND2 ASN A 4 22.249 -3.225 6.725 1.00 0.00 N ATOM 0 H ASN A 4 23.498 -5.775 5.355 1.00 0.00 H new ATOM 0 HA ASN A 4 21.106 -7.258 5.939 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.129 -4.843 5.359 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.834 -5.240 6.914 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.911 -2.451 6.674 1.00 0.00 H new ATOM 0 HD22 ASN A 4 21.724 -3.392 7.584 1.00 0.00 H new ATOM 52 N ALA A 5 20.901 -7.863 3.465 1.00 0.00 N ATOM 53 CA ALA A 5 20.388 -8.199 2.147 1.00 0.00 C ATOM 54 C ALA A 5 18.955 -8.741 2.230 1.00 0.00 C ATOM 55 O ALA A 5 18.073 -8.242 1.535 1.00 0.00 O ATOM 56 CB ALA A 5 21.311 -9.189 1.444 1.00 0.00 C ATOM 0 H ALA A 5 21.179 -8.671 4.022 1.00 0.00 H new ATOM 0 HA ALA A 5 20.359 -7.285 1.554 1.00 0.00 H new ATOM 0 HB1 ALA A 5 20.908 -9.426 0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 5 22.302 -8.748 1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 5 21.384 -10.101 2.036 1.00 0.00 H new ATOM 62 N PRO A 6 18.678 -9.747 3.104 1.00 0.00 N ATOM 63 CA PRO A 6 17.330 -10.328 3.235 1.00 0.00 C ATOM 64 C PRO A 6 16.299 -9.312 3.723 1.00 0.00 C ATOM 65 O PRO A 6 15.089 -9.546 3.648 1.00 0.00 O ATOM 66 CB PRO A 6 17.508 -11.449 4.268 1.00 0.00 C ATOM 67 CG PRO A 6 18.969 -11.723 4.296 1.00 0.00 C ATOM 68 CD PRO A 6 19.631 -10.409 4.012 1.00 0.00 C ATOM 0 HA PRO A 6 16.952 -10.678 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.146 -11.142 5.249 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.946 -12.339 3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.276 -12.115 5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.242 -12.469 3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.788 -9.831 4.923 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.607 -10.541 3.546 1.00 0.00 H new ATOM 76 N ALA A 7 16.784 -8.180 4.219 1.00 0.00 N ATOM 77 CA ALA A 7 15.917 -7.107 4.678 1.00 0.00 C ATOM 78 C ALA A 7 15.140 -6.503 3.511 1.00 0.00 C ATOM 79 O ALA A 7 14.046 -5.966 3.693 1.00 0.00 O ATOM 80 CB ALA A 7 16.732 -6.035 5.387 1.00 0.00 C ATOM 0 H ALA A 7 17.780 -7.983 4.313 1.00 0.00 H new ATOM 0 HA ALA A 7 15.200 -7.524 5.385 1.00 0.00 H new ATOM 0 HB1 ALA A 7 16.069 -5.238 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.240 -6.473 6.246 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.471 -5.625 4.699 1.00 0.00 H new ATOM 86 N ARG A 8 15.703 -6.618 2.312 1.00 0.00 N ATOM 87 CA ARG A 8 15.069 -6.096 1.109 1.00 0.00 C ATOM 88 C ARG A 8 13.757 -6.825 0.844 1.00 0.00 C ATOM 89 O ARG A 8 12.757 -6.216 0.463 1.00 0.00 O ATOM 90 CB ARG A 8 16.005 -6.246 -0.093 1.00 0.00 C ATOM 91 CG ARG A 8 17.325 -5.507 0.062 1.00 0.00 C ATOM 92 CD ARG A 8 17.273 -4.136 -0.591 1.00 0.00 C ATOM 93 NE ARG A 8 18.502 -3.826 -1.322 1.00 0.00 N ATOM 94 CZ ARG A 8 19.548 -3.187 -0.793 1.00 0.00 C ATOM 95 NH1 ARG A 8 19.508 -2.764 0.465 1.00 0.00 N ATOM 96 NH2 ARG A 8 20.625 -2.966 -1.533 1.00 0.00 N ATOM 0 H ARG A 8 16.602 -7.071 2.149 1.00 0.00 H new ATOM 0 HA ARG A 8 14.858 -5.037 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.209 -7.305 -0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.497 -5.880 -0.985 1.00 0.00 H new ATOM 0 HG2 ARG A 8 17.561 -5.399 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 8 18.127 -6.094 -0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.425 -4.093 -1.274 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.106 -3.377 0.173 1.00 0.00 H new ATOM 0 HE ARG A 8 18.563 -4.117 -2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.676 -2.927 1.032 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.310 -2.276 0.865 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.652 -3.284 -2.502 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.427 -2.478 -1.134 1.00 0.00 H new ATOM 110 N ALA A 9 13.765 -8.133 1.063 1.00 0.00 N ATOM 111 CA ALA A 9 12.575 -8.945 0.866 1.00 0.00 C ATOM 112 C ALA A 9 11.497 -8.603 1.889 1.00 0.00 C ATOM 113 O ALA A 9 10.307 -8.652 1.584 1.00 0.00 O ATOM 114 CB ALA A 9 12.924 -10.419 0.946 1.00 0.00 C ATOM 0 H ALA A 9 14.584 -8.653 1.377 1.00 0.00 H new ATOM 0 HA ALA A 9 12.180 -8.727 -0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.023 -11.015 0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.653 -10.663 0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.347 -10.640 1.926 1.00 0.00 H new ATOM 120 N ALA A 10 11.926 -8.249 3.097 1.00 0.00 N ATOM 121 CA ALA A 10 11.002 -7.930 4.182 1.00 0.00 C ATOM 122 C ALA A 10 10.220 -6.656 3.881 1.00 0.00 C ATOM 123 O ALA A 10 9.041 -6.540 4.227 1.00 0.00 O ATOM 124 CB ALA A 10 11.760 -7.788 5.493 1.00 0.00 C ATOM 0 H ALA A 10 12.911 -8.176 3.350 1.00 0.00 H new ATOM 0 HA ALA A 10 10.289 -8.749 4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.060 -7.550 6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.269 -8.724 5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.495 -6.988 5.404 1.00 0.00 H new ATOM 130 N ALA A 11 10.881 -5.705 3.238 1.00 0.00 N ATOM 131 CA ALA A 11 10.239 -4.457 2.857 1.00 0.00 C ATOM 132 C ALA A 11 9.200 -4.704 1.768 1.00 0.00 C ATOM 133 O ALA A 11 8.163 -4.036 1.720 1.00 0.00 O ATOM 134 CB ALA A 11 11.276 -3.448 2.388 1.00 0.00 C ATOM 0 H ALA A 11 11.862 -5.774 2.969 1.00 0.00 H new ATOM 0 HA ALA A 11 9.731 -4.047 3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.779 -2.520 2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.983 -3.251 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.810 -3.849 1.527 1.00 0.00 H new ATOM 140 N LYS A 12 9.476 -5.682 0.910 1.00 0.00 N ATOM 141 CA LYS A 12 8.583 -6.020 -0.190 1.00 0.00 C ATOM 142 C LYS A 12 7.262 -6.585 0.325 1.00 0.00 C ATOM 143 O LYS A 12 6.194 -6.205 -0.154 1.00 0.00 O ATOM 144 CB LYS A 12 9.251 -7.028 -1.127 1.00 0.00 C ATOM 145 CG LYS A 12 9.046 -6.720 -2.601 1.00 0.00 C ATOM 146 CD LYS A 12 8.088 -7.713 -3.244 1.00 0.00 C ATOM 147 CE LYS A 12 6.874 -7.015 -3.832 1.00 0.00 C ATOM 148 NZ LYS A 12 5.927 -7.974 -4.456 1.00 0.00 N ATOM 0 H LYS A 12 10.317 -6.257 0.958 1.00 0.00 H new ATOM 0 HA LYS A 12 8.371 -5.104 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.320 -7.054 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.860 -8.023 -0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.655 -5.709 -2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.005 -6.749 -3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.607 -8.265 -4.028 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.765 -8.442 -2.501 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.361 -6.458 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.199 -6.290 -4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.658 -7.631 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.382 -8.905 -4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.077 -8.058 -3.863 1.00 0.00 H new ATOM 162 N THR A 13 7.338 -7.481 1.304 1.00 0.00 N ATOM 163 CA THR A 13 6.145 -8.096 1.875 1.00 0.00 C ATOM 164 C THR A 13 5.247 -7.055 2.533 1.00 0.00 C ATOM 165 O THR A 13 4.027 -7.066 2.355 1.00 0.00 O ATOM 166 CB THR A 13 6.520 -9.170 2.912 1.00 0.00 C ATOM 167 OG1 THR A 13 7.943 -9.323 2.949 1.00 0.00 O ATOM 168 CG2 THR A 13 5.871 -10.503 2.576 1.00 0.00 C ATOM 0 H THR A 13 8.214 -7.798 1.719 1.00 0.00 H new ATOM 0 HA THR A 13 5.602 -8.564 1.054 1.00 0.00 H new ATOM 0 HB THR A 13 6.157 -8.849 3.888 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.182 -10.006 3.610 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.153 -11.244 3.324 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.787 -10.388 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.207 -10.834 1.594 1.00 0.00 H new ATOM 176 N ALA A 14 5.865 -6.143 3.276 1.00 0.00 N ATOM 177 CA ALA A 14 5.136 -5.099 3.978 1.00 0.00 C ATOM 178 C ALA A 14 4.387 -4.202 3.001 1.00 0.00 C ATOM 179 O ALA A 14 3.207 -3.905 3.195 1.00 0.00 O ATOM 180 CB ALA A 14 6.091 -4.276 4.825 1.00 0.00 C ATOM 0 H ALA A 14 6.876 -6.108 3.406 1.00 0.00 H new ATOM 0 HA ALA A 14 4.402 -5.574 4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.535 -3.497 5.347 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.581 -4.922 5.554 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.843 -3.817 4.183 1.00 0.00 H new ATOM 186 N ALA A 15 5.077 -3.790 1.943 1.00 0.00 N ATOM 187 CA ALA A 15 4.491 -2.908 0.942 1.00 0.00 C ATOM 188 C ALA A 15 3.313 -3.576 0.242 1.00 0.00 C ATOM 189 O ALA A 15 2.275 -2.948 0.016 1.00 0.00 O ATOM 190 CB ALA A 15 5.542 -2.487 -0.075 1.00 0.00 C ATOM 0 H ALA A 15 6.045 -4.054 1.757 1.00 0.00 H new ATOM 0 HA ALA A 15 4.120 -2.019 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.088 -1.829 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.349 -1.960 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.942 -3.371 -0.572 1.00 0.00 H new ATOM 196 N ASP A 16 3.469 -4.853 -0.086 1.00 0.00 N ATOM 197 CA ASP A 16 2.429 -5.594 -0.793 1.00 0.00 C ATOM 198 C ASP A 16 1.196 -5.778 0.085 1.00 0.00 C ATOM 199 O ASP A 16 0.064 -5.596 -0.369 1.00 0.00 O ATOM 200 CB ASP A 16 2.958 -6.956 -1.243 1.00 0.00 C ATOM 201 CG ASP A 16 2.658 -7.237 -2.702 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.589 -6.809 -3.191 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.496 -7.873 -3.375 1.00 0.00 O ATOM 0 H ASP A 16 4.305 -5.398 0.126 1.00 0.00 H new ATOM 0 HA ASP A 16 2.142 -5.016 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.035 -6.996 -1.082 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.514 -7.737 -0.626 1.00 0.00 H new ATOM 208 N ALA A 17 1.420 -6.128 1.344 1.00 0.00 N ATOM 209 CA ALA A 17 0.329 -6.320 2.290 1.00 0.00 C ATOM 210 C ALA A 17 -0.436 -5.020 2.512 1.00 0.00 C ATOM 211 O ALA A 17 -1.668 -5.011 2.554 1.00 0.00 O ATOM 212 CB ALA A 17 0.860 -6.855 3.610 1.00 0.00 C ATOM 0 H ALA A 17 2.349 -6.285 1.735 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.361 -7.051 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.033 -6.993 4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.356 -7.811 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.573 -6.145 4.030 1.00 0.00 H new ATOM 218 N LEU A 18 0.299 -3.924 2.637 1.00 0.00 N ATOM 219 CA LEU A 18 -0.304 -2.615 2.861 1.00 0.00 C ATOM 220 C LEU A 18 -1.191 -2.208 1.689 1.00 0.00 C ATOM 221 O LEU A 18 -2.268 -1.638 1.880 1.00 0.00 O ATOM 222 CB LEU A 18 0.787 -1.565 3.078 1.00 0.00 C ATOM 223 CG LEU A 18 0.601 -0.672 4.305 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.867 -1.456 5.582 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.518 0.540 4.219 1.00 0.00 C ATOM 0 H LEU A 18 1.318 -3.914 2.587 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.927 -2.679 3.753 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.747 -2.075 3.162 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.839 -0.931 2.193 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.432 -0.324 4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.730 -0.804 6.445 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.172 -2.294 5.646 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.890 -1.833 5.571 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.375 1.167 5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.555 0.209 4.174 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.281 1.113 3.323 1.00 0.00 H new ATOM 237 N ALA A 19 -0.741 -2.515 0.477 1.00 0.00 N ATOM 238 CA ALA A 19 -1.487 -2.178 -0.727 1.00 0.00 C ATOM 239 C ALA A 19 -2.821 -2.915 -0.767 1.00 0.00 C ATOM 240 O ALA A 19 -3.858 -2.321 -1.065 1.00 0.00 O ATOM 241 CB ALA A 19 -0.669 -2.507 -1.966 1.00 0.00 C ATOM 0 H ALA A 19 0.140 -2.998 0.304 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.689 -1.107 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.240 -2.250 -2.858 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.259 -1.935 -1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.439 -3.572 -1.978 1.00 0.00 H new ATOM 247 N ALA A 20 -2.787 -4.204 -0.448 1.00 0.00 N ATOM 248 CA ALA A 20 -3.987 -5.033 -0.477 1.00 0.00 C ATOM 249 C ALA A 20 -4.997 -4.577 0.570 1.00 0.00 C ATOM 250 O ALA A 20 -6.191 -4.454 0.285 1.00 0.00 O ATOM 251 CB ALA A 20 -3.620 -6.495 -0.263 1.00 0.00 C ATOM 0 H ALA A 20 -1.941 -4.698 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.451 -4.926 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.524 -7.104 -0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.943 -6.820 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.130 -6.609 0.704 1.00 0.00 H new ATOM 257 N ALA A 21 -4.506 -4.311 1.773 1.00 0.00 N ATOM 258 CA ALA A 21 -5.354 -3.882 2.880 1.00 0.00 C ATOM 259 C ALA A 21 -6.133 -2.616 2.534 1.00 0.00 C ATOM 260 O ALA A 21 -7.347 -2.540 2.756 1.00 0.00 O ATOM 261 CB ALA A 21 -4.514 -3.662 4.127 1.00 0.00 C ATOM 0 H ALA A 21 -3.517 -4.385 2.009 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.079 -4.673 3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.157 -3.342 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.015 -4.592 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.766 -2.893 3.931 1.00 0.00 H new ATOM 267 N LYS A 22 -5.434 -1.631 1.980 1.00 0.00 N ATOM 268 CA LYS A 22 -6.049 -0.351 1.641 1.00 0.00 C ATOM 269 C LYS A 22 -6.984 -0.491 0.442 1.00 0.00 C ATOM 270 O LYS A 22 -8.082 0.068 0.427 1.00 0.00 O ATOM 271 CB LYS A 22 -4.969 0.688 1.340 1.00 0.00 C ATOM 272 CG LYS A 22 -4.865 1.782 2.389 1.00 0.00 C ATOM 273 CD LYS A 22 -3.852 1.432 3.471 1.00 0.00 C ATOM 274 CE LYS A 22 -2.443 1.851 3.079 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.237 3.320 3.200 1.00 0.00 N ATOM 0 H LYS A 22 -4.441 -1.694 1.756 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.637 -0.021 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.006 0.184 1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.176 1.144 0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.577 2.718 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.842 1.944 2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.131 1.922 4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.874 0.358 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.723 1.332 3.711 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.247 1.542 2.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.227 3.539 3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.781 3.809 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.559 3.640 4.136 1.00 0.00 H new ATOM 289 N LYS A 23 -6.543 -1.253 -0.556 1.00 0.00 N ATOM 290 CA LYS A 23 -7.300 -1.444 -1.793 1.00 0.00 C ATOM 291 C LYS A 23 -8.692 -2.011 -1.515 1.00 0.00 C ATOM 292 O LYS A 23 -9.694 -1.504 -2.024 1.00 0.00 O ATOM 293 CB LYS A 23 -6.519 -2.372 -2.730 1.00 0.00 C ATOM 294 CG LYS A 23 -7.346 -2.986 -3.848 1.00 0.00 C ATOM 295 CD LYS A 23 -6.698 -4.258 -4.373 1.00 0.00 C ATOM 296 CE LYS A 23 -6.168 -4.079 -5.787 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.732 -3.694 -5.802 1.00 0.00 N ATOM 0 H LYS A 23 -5.655 -1.754 -0.532 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.434 -0.473 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.695 -1.811 -3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.078 -3.175 -2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.348 -3.209 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.455 -2.268 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.881 -4.549 -3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.425 -5.070 -4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.300 -5.007 -6.343 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.753 -3.315 -6.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.413 -3.583 -6.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.608 -2.795 -5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.169 -4.435 -5.337 1.00 0.00 H new ATOM 311 N THR A 24 -8.746 -3.055 -0.699 1.00 0.00 N ATOM 312 CA THR A 24 -10.007 -3.702 -0.367 1.00 0.00 C ATOM 313 C THR A 24 -10.845 -2.836 0.578 1.00 0.00 C ATOM 314 O THR A 24 -12.076 -2.856 0.528 1.00 0.00 O ATOM 315 CB THR A 24 -9.765 -5.082 0.275 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.534 -5.639 -0.215 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.914 -6.032 -0.032 1.00 0.00 C ATOM 0 H THR A 24 -7.929 -3.472 -0.254 1.00 0.00 H new ATOM 0 HA THR A 24 -10.557 -3.834 -1.298 1.00 0.00 H new ATOM 0 HB THR A 24 -9.703 -4.951 1.355 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.785 -5.295 0.315 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.720 -6.999 0.432 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.842 -5.620 0.363 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.003 -6.158 -1.111 1.00 0.00 H new ATOM 325 N ALA A 25 -10.172 -2.060 1.422 1.00 0.00 N ATOM 326 CA ALA A 25 -10.855 -1.206 2.385 1.00 0.00 C ATOM 327 C ALA A 25 -11.668 -0.129 1.679 1.00 0.00 C ATOM 328 O ALA A 25 -12.840 0.087 2.001 1.00 0.00 O ATOM 329 CB ALA A 25 -9.853 -0.567 3.331 1.00 0.00 C ATOM 0 H ALA A 25 -9.154 -2.006 1.458 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.539 -1.829 2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.379 0.068 4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.312 -1.346 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.147 0.036 2.760 1.00 0.00 H new ATOM 335 N ALA A 26 -11.042 0.526 0.708 1.00 0.00 N ATOM 336 CA ALA A 26 -11.687 1.593 -0.046 1.00 0.00 C ATOM 337 C ALA A 26 -12.900 1.070 -0.806 1.00 0.00 C ATOM 338 O ALA A 26 -13.932 1.735 -0.882 1.00 0.00 O ATOM 339 CB ALA A 26 -10.692 2.230 -1.008 1.00 0.00 C ATOM 0 H ALA A 26 -10.081 0.334 0.423 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.032 2.349 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.184 3.026 -1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.856 2.645 -0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.322 1.475 -1.702 1.00 0.00 H new ATOM 345 N ASP A 27 -12.776 -0.136 -1.345 1.00 0.00 N ATOM 346 CA ASP A 27 -13.843 -0.736 -2.140 1.00 0.00 C ATOM 347 C ASP A 27 -15.104 -0.938 -1.307 1.00 0.00 C ATOM 348 O ASP A 27 -16.213 -0.639 -1.750 1.00 0.00 O ATOM 349 CB ASP A 27 -13.386 -2.076 -2.718 1.00 0.00 C ATOM 350 CG ASP A 27 -14.024 -2.374 -4.058 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.183 -1.440 -4.870 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.355 -3.551 -4.313 1.00 0.00 O ATOM 0 H ASP A 27 -11.946 -0.720 -1.247 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.075 -0.052 -2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.302 -2.070 -2.828 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.631 -2.874 -2.017 1.00 0.00 H new ATOM 357 N ALA A 28 -14.925 -1.437 -0.092 1.00 0.00 N ATOM 358 CA ALA A 28 -16.048 -1.709 0.796 1.00 0.00 C ATOM 359 C ALA A 28 -16.559 -0.430 1.454 1.00 0.00 C ATOM 360 O ALA A 28 -17.719 -0.351 1.860 1.00 0.00 O ATOM 361 CB ALA A 28 -15.648 -2.726 1.855 1.00 0.00 C ATOM 0 H ALA A 28 -14.012 -1.662 0.302 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.858 -2.122 0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.496 -2.920 2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.344 -3.654 1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.817 -2.333 2.441 1.00 0.00 H new ATOM 367 N ALA A 29 -15.693 0.573 1.544 1.00 0.00 N ATOM 368 CA ALA A 29 -16.031 1.827 2.213 1.00 0.00 C ATOM 369 C ALA A 29 -17.124 2.588 1.467 1.00 0.00 C ATOM 370 O ALA A 29 -17.940 3.277 2.083 1.00 0.00 O ATOM 371 CB ALA A 29 -14.793 2.699 2.365 1.00 0.00 C ATOM 0 H ALA A 29 -14.748 0.543 1.161 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.415 1.578 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.062 3.629 2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.047 2.171 2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.382 2.922 1.380 1.00 0.00 H new ATOM 377 N ALA A 30 -17.147 2.449 0.147 1.00 0.00 N ATOM 378 CA ALA A 30 -18.127 3.138 -0.687 1.00 0.00 C ATOM 379 C ALA A 30 -19.548 2.677 -0.369 1.00 0.00 C ATOM 380 O ALA A 30 -20.500 3.454 -0.449 1.00 0.00 O ATOM 381 CB ALA A 30 -17.810 2.909 -2.157 1.00 0.00 C ATOM 0 H ALA A 30 -16.494 1.862 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.069 4.205 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -18.546 3.426 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.815 3.295 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.842 1.841 -2.374 1.00 0.00 H new ATOM 387 N ALA A 31 -19.682 1.413 0.015 1.00 0.00 N ATOM 388 CA ALA A 31 -20.989 0.848 0.327 1.00 0.00 C ATOM 389 C ALA A 31 -21.494 1.352 1.673 1.00 0.00 C ATOM 390 O ALA A 31 -22.693 1.321 1.951 1.00 0.00 O ATOM 391 CB ALA A 31 -20.923 -0.671 0.318 1.00 0.00 C ATOM 0 H ALA A 31 -18.904 0.762 0.118 1.00 0.00 H new ATOM 0 HA ALA A 31 -21.692 1.172 -0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -21.906 -1.079 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -20.613 -1.016 -0.668 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -20.203 -1.008 1.063 1.00 0.00 H new ATOM 397 N ALA A 32 -20.577 1.842 2.498 1.00 0.00 N ATOM 398 CA ALA A 32 -20.920 2.314 3.831 1.00 0.00 C ATOM 399 C ALA A 32 -21.328 3.782 3.813 1.00 0.00 C ATOM 400 O ALA A 32 -21.640 4.362 4.853 1.00 0.00 O ATOM 401 CB ALA A 32 -19.751 2.097 4.776 1.00 0.00 C ATOM 0 H ALA A 32 -19.587 1.922 2.265 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.775 1.739 4.185 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -20.017 2.453 5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -19.513 1.034 4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.883 2.648 4.413 1.00 0.00 H new ATOM 407 N ALA A 33 -21.331 4.379 2.627 1.00 0.00 N ATOM 408 CA ALA A 33 -21.721 5.775 2.473 1.00 0.00 C ATOM 409 C ALA A 33 -23.200 5.960 2.790 1.00 0.00 C ATOM 410 O ALA A 33 -23.612 6.994 3.316 1.00 0.00 O ATOM 411 CB ALA A 33 -21.415 6.260 1.065 1.00 0.00 C ATOM 0 H ALA A 33 -21.067 3.917 1.757 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.143 6.371 3.179 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.712 7.304 0.967 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.346 6.168 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.967 5.657 0.344 1.00 0.00 H new ATOM 417 N ALA A 34 -23.991 4.944 2.474 1.00 0.00 N ATOM 418 CA ALA A 34 -25.418 4.967 2.754 1.00 0.00 C ATOM 419 C ALA A 34 -25.788 3.826 3.694 1.00 0.00 C ATOM 420 O ALA A 34 -26.875 3.247 3.611 1.00 0.00 O ATOM 421 CB ALA A 34 -26.210 4.875 1.459 1.00 0.00 C ATOM 0 H ALA A 34 -23.665 4.090 2.021 1.00 0.00 H new ATOM 0 HA ALA A 34 -25.667 5.909 3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -27.277 4.893 1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.959 5.720 0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.963 3.945 0.946 1.00 0.00 H new ATOM 427 N ALA A 35 -24.866 3.502 4.583 1.00 0.00 N ATOM 428 CA ALA A 35 -25.060 2.424 5.538 1.00 0.00 C ATOM 429 C ALA A 35 -24.492 2.826 6.887 1.00 0.00 C ATOM 430 O ALA A 35 -24.304 1.944 7.745 1.00 0.00 O ATOM 431 CB ALA A 35 -24.402 1.145 5.035 1.00 0.00 C ATOM 432 OXT ALA A 35 -24.223 4.030 7.078 1.00 0.00 O ATOM 0 H ALA A 35 -23.966 3.975 4.664 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.127 2.234 5.650 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -24.556 0.347 5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.845 0.858 4.081 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.333 1.314 4.902 1.00 0.00 H new TER 438 ALA A 35