USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 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+ -126:sc= 0.0739 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0398 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.381 K(o=0.38,f=-8.1!) USER MOD Single : A 12 LYS NZ :NH3+ -143:sc= 1.26 (180deg=-0.796) USER MOD Single : A 13 THR OG1 : rot 82:sc= 0.165 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.722 -4.714 2.101 1.00 0.00 N ATOM 2 CA GLY A 1 18.346 -4.670 2.651 1.00 0.00 C ATOM 3 C GLY A 1 17.406 -5.576 1.889 1.00 0.00 C ATOM 4 O GLY A 1 17.852 -6.485 1.188 1.00 0.00 O ATOM 0 H1 GLY A 1 20.393 -4.942 2.862 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.777 -5.443 1.361 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.963 -3.788 1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.365 -4.966 3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.973 -3.646 2.615 1.00 0.00 H new ATOM 10 N SER A 2 16.107 -5.322 2.005 1.00 0.00 N ATOM 11 CA SER A 2 15.096 -6.149 1.355 1.00 0.00 C ATOM 12 C SER A 2 14.963 -5.813 -0.131 1.00 0.00 C ATOM 13 O SER A 2 13.876 -5.500 -0.619 1.00 0.00 O ATOM 14 CB SER A 2 13.747 -5.981 2.060 1.00 0.00 C ATOM 15 OG SER A 2 13.909 -5.424 3.356 1.00 0.00 O ATOM 0 H SER A 2 15.728 -4.545 2.546 1.00 0.00 H new ATOM 0 HA SER A 2 15.415 -7.189 1.431 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.100 -5.338 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.251 -6.949 2.137 1.00 0.00 H new ATOM 0 HG SER A 2 13.032 -5.326 3.782 1.00 0.00 H new ATOM 21 N MET A 3 16.077 -5.883 -0.845 1.00 0.00 N ATOM 22 CA MET A 3 16.090 -5.654 -2.284 1.00 0.00 C ATOM 23 C MET A 3 15.954 -6.982 -3.016 1.00 0.00 C ATOM 24 O MET A 3 15.664 -7.035 -4.211 1.00 0.00 O ATOM 25 CB MET A 3 17.384 -4.946 -2.700 1.00 0.00 C ATOM 26 CG MET A 3 17.361 -4.407 -4.123 1.00 0.00 C ATOM 27 SD MET A 3 18.651 -5.128 -5.157 1.00 0.00 S ATOM 28 CE MET A 3 17.737 -5.431 -6.670 1.00 0.00 C ATOM 0 H MET A 3 16.991 -6.098 -0.448 1.00 0.00 H new ATOM 0 HA MET A 3 15.249 -5.014 -2.549 1.00 0.00 H new ATOM 0 HB2 MET A 3 17.573 -4.122 -2.012 1.00 0.00 H new ATOM 0 HB3 MET A 3 18.216 -5.642 -2.599 1.00 0.00 H new ATOM 0 HG2 MET A 3 16.387 -4.610 -4.569 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.482 -3.324 -4.100 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.399 -5.878 -7.412 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.910 -6.111 -6.466 1.00 0.00 H new ATOM 0 HE3 MET A 3 17.346 -4.489 -7.054 1.00 0.00 H new ATOM 38 N ASN A 4 16.153 -8.054 -2.270 1.00 0.00 N ATOM 39 CA ASN A 4 16.083 -9.399 -2.802 1.00 0.00 C ATOM 40 C ASN A 4 14.650 -9.910 -2.797 1.00 0.00 C ATOM 41 O ASN A 4 13.830 -9.497 -1.970 1.00 0.00 O ATOM 42 CB ASN A 4 16.993 -10.348 -2.002 1.00 0.00 C ATOM 43 CG ASN A 4 16.904 -10.179 -0.488 1.00 0.00 C ATOM 44 OD1 ASN A 4 16.348 -9.206 0.022 1.00 0.00 O ATOM 45 ND2 ASN A 4 17.466 -11.129 0.243 1.00 0.00 N ATOM 0 H ASN A 4 16.369 -8.014 -1.274 1.00 0.00 H new ATOM 0 HA ASN A 4 16.433 -9.372 -3.834 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.738 -11.377 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.026 -10.190 -2.313 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.446 -11.068 1.261 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.918 -11.922 -0.212 1.00 0.00 H new ATOM 52 N ALA A 5 14.360 -10.811 -3.728 1.00 0.00 N ATOM 53 CA ALA A 5 13.021 -11.367 -3.889 1.00 0.00 C ATOM 54 C ALA A 5 12.506 -12.067 -2.619 1.00 0.00 C ATOM 55 O ALA A 5 11.404 -11.761 -2.171 1.00 0.00 O ATOM 56 CB ALA A 5 12.974 -12.313 -5.082 1.00 0.00 C ATOM 0 H ALA A 5 15.044 -11.176 -4.391 1.00 0.00 H new ATOM 0 HA ALA A 5 12.352 -10.526 -4.074 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.967 -12.718 -5.186 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.242 -11.770 -5.988 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.679 -13.130 -4.927 1.00 0.00 H new ATOM 62 N PRO A 6 13.274 -13.009 -2.016 1.00 0.00 N ATOM 63 CA PRO A 6 12.842 -13.729 -0.806 1.00 0.00 C ATOM 64 C PRO A 6 12.395 -12.805 0.324 1.00 0.00 C ATOM 65 O PRO A 6 11.412 -13.080 1.015 1.00 0.00 O ATOM 66 CB PRO A 6 14.091 -14.502 -0.389 1.00 0.00 C ATOM 67 CG PRO A 6 14.831 -14.719 -1.655 1.00 0.00 C ATOM 68 CD PRO A 6 14.597 -13.484 -2.473 1.00 0.00 C ATOM 0 HA PRO A 6 11.972 -14.354 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.687 -13.937 0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.832 -15.448 0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.894 -14.870 -1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.470 -15.607 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 6 15.372 -12.737 -2.302 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.597 -13.704 -3.540 1.00 0.00 H new ATOM 76 N ALA A 7 13.114 -11.706 0.509 1.00 0.00 N ATOM 77 CA ALA A 7 12.782 -10.757 1.564 1.00 0.00 C ATOM 78 C ALA A 7 11.510 -9.995 1.230 1.00 0.00 C ATOM 79 O ALA A 7 10.733 -9.633 2.113 1.00 0.00 O ATOM 80 CB ALA A 7 13.932 -9.795 1.810 1.00 0.00 C ATOM 0 H ALA A 7 13.926 -11.450 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 7 12.609 -11.323 2.479 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.659 -9.097 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 7 14.818 -10.356 2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.145 -9.241 0.896 1.00 0.00 H new ATOM 86 N ARG A 8 11.300 -9.765 -0.051 1.00 0.00 N ATOM 87 CA ARG A 8 10.093 -9.103 -0.527 1.00 0.00 C ATOM 88 C ARG A 8 8.899 -10.046 -0.434 1.00 0.00 C ATOM 89 O ARG A 8 7.790 -9.636 -0.089 1.00 0.00 O ATOM 90 CB ARG A 8 10.280 -8.630 -1.968 1.00 0.00 C ATOM 91 CG ARG A 8 10.503 -7.137 -2.081 1.00 0.00 C ATOM 92 CD ARG A 8 11.616 -6.808 -3.062 1.00 0.00 C ATOM 93 NE ARG A 8 12.232 -5.514 -2.766 1.00 0.00 N ATOM 94 CZ ARG A 8 11.904 -4.376 -3.376 1.00 0.00 C ATOM 95 NH1 ARG A 8 11.022 -4.386 -4.370 1.00 0.00 N ATOM 96 NH2 ARG A 8 12.475 -3.235 -3.009 1.00 0.00 N ATOM 0 H ARG A 8 11.953 -10.028 -0.789 1.00 0.00 H new ATOM 0 HA ARG A 8 9.902 -8.235 0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.130 -9.152 -2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.401 -8.905 -2.551 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.580 -6.654 -2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.750 -6.731 -1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.375 -7.589 -3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.216 -6.798 -4.076 1.00 0.00 H new ATOM 0 HE ARG A 8 12.957 -5.481 -2.049 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.597 -5.265 -4.665 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.770 -3.515 -4.837 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.166 -3.229 -2.259 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.223 -2.365 -3.477 1.00 0.00 H new ATOM 110 N ALA A 9 9.143 -11.316 -0.735 1.00 0.00 N ATOM 111 CA ALA A 9 8.115 -12.347 -0.659 1.00 0.00 C ATOM 112 C ALA A 9 7.650 -12.545 0.778 1.00 0.00 C ATOM 113 O ALA A 9 6.527 -12.984 1.026 1.00 0.00 O ATOM 114 CB ALA A 9 8.642 -13.654 -1.230 1.00 0.00 C ATOM 0 H ALA A 9 10.055 -11.659 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 9 7.259 -12.023 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.866 -14.417 -1.168 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.925 -13.508 -2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.513 -13.975 -0.659 1.00 0.00 H new ATOM 120 N ALA A 10 8.522 -12.206 1.721 1.00 0.00 N ATOM 121 CA ALA A 10 8.200 -12.297 3.138 1.00 0.00 C ATOM 122 C ALA A 10 7.117 -11.293 3.523 1.00 0.00 C ATOM 123 O ALA A 10 6.404 -11.479 4.506 1.00 0.00 O ATOM 124 CB ALA A 10 9.448 -12.076 3.978 1.00 0.00 C ATOM 0 H ALA A 10 9.463 -11.864 1.526 1.00 0.00 H new ATOM 0 HA ALA A 10 7.816 -13.298 3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.192 -12.147 5.035 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.191 -12.835 3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.857 -11.087 3.769 1.00 0.00 H new ATOM 130 N ALA A 11 6.994 -10.237 2.731 1.00 0.00 N ATOM 131 CA ALA A 11 6.017 -9.187 2.992 1.00 0.00 C ATOM 132 C ALA A 11 4.860 -9.263 2.002 1.00 0.00 C ATOM 133 O ALA A 11 4.036 -8.351 1.921 1.00 0.00 O ATOM 134 CB ALA A 11 6.686 -7.823 2.929 1.00 0.00 C ATOM 0 H ALA A 11 7.562 -10.084 1.898 1.00 0.00 H new ATOM 0 HA ALA A 11 5.612 -9.333 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.947 -7.046 3.125 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.476 -7.770 3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.115 -7.674 1.938 1.00 0.00 H new ATOM 140 N LYS A 12 4.808 -10.361 1.252 1.00 0.00 N ATOM 141 CA LYS A 12 3.794 -10.555 0.216 1.00 0.00 C ATOM 142 C LYS A 12 2.381 -10.382 0.772 1.00 0.00 C ATOM 143 O LYS A 12 1.595 -9.610 0.237 1.00 0.00 O ATOM 144 CB LYS A 12 3.944 -11.941 -0.425 1.00 0.00 C ATOM 145 CG LYS A 12 2.680 -12.451 -1.099 1.00 0.00 C ATOM 146 CD LYS A 12 2.817 -12.467 -2.611 1.00 0.00 C ATOM 147 CE LYS A 12 1.607 -11.839 -3.284 1.00 0.00 C ATOM 148 NZ LYS A 12 0.398 -12.697 -3.175 1.00 0.00 N ATOM 0 H LYS A 12 5.463 -11.138 1.343 1.00 0.00 H new ATOM 0 HA LYS A 12 3.949 -9.790 -0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.747 -11.904 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.247 -12.654 0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.458 -13.457 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.837 -11.820 -0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.718 -11.927 -2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.935 -13.494 -2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.404 -10.868 -2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.830 -11.660 -4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.155 -12.631 -4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.686 -13.684 -3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.184 -12.377 -2.375 1.00 0.00 H new ATOM 162 N THR A 13 2.079 -11.084 1.857 1.00 0.00 N ATOM 163 CA THR A 13 0.755 -11.064 2.461 1.00 0.00 C ATOM 164 C THR A 13 0.434 -9.699 3.061 1.00 0.00 C ATOM 165 O THR A 13 -0.724 -9.277 3.103 1.00 0.00 O ATOM 166 CB THR A 13 0.674 -12.131 3.559 1.00 0.00 C ATOM 167 OG1 THR A 13 1.897 -12.886 3.583 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.500 -13.058 3.316 1.00 0.00 C ATOM 0 H THR A 13 2.746 -11.683 2.343 1.00 0.00 H new ATOM 0 HA THR A 13 0.026 -11.273 1.678 1.00 0.00 H new ATOM 0 HB THR A 13 0.530 -11.638 4.520 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.575 -12.394 4.091 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.541 -13.808 4.106 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.425 -12.481 3.315 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.380 -13.552 2.352 1.00 0.00 H new ATOM 176 N ALA A 14 1.472 -9.010 3.503 1.00 0.00 N ATOM 177 CA ALA A 14 1.324 -7.686 4.088 1.00 0.00 C ATOM 178 C ALA A 14 0.938 -6.685 3.010 1.00 0.00 C ATOM 179 O ALA A 14 -0.021 -5.930 3.163 1.00 0.00 O ATOM 180 CB ALA A 14 2.612 -7.265 4.779 1.00 0.00 C ATOM 0 H ALA A 14 2.434 -9.348 3.468 1.00 0.00 H new ATOM 0 HA ALA A 14 0.532 -7.714 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.485 -6.273 5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.851 -7.977 5.569 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.424 -7.243 4.052 1.00 0.00 H new ATOM 186 N ALA A 15 1.675 -6.707 1.907 1.00 0.00 N ATOM 187 CA ALA A 15 1.371 -5.852 0.771 1.00 0.00 C ATOM 188 C ALA A 15 0.074 -6.298 0.107 1.00 0.00 C ATOM 189 O ALA A 15 -0.649 -5.488 -0.473 1.00 0.00 O ATOM 190 CB ALA A 15 2.513 -5.868 -0.230 1.00 0.00 C ATOM 0 H ALA A 15 2.488 -7.309 1.777 1.00 0.00 H new ATOM 0 HA ALA A 15 1.245 -4.831 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.267 -5.222 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.423 -5.507 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.670 -6.886 -0.586 1.00 0.00 H new ATOM 196 N ASP A 16 -0.214 -7.590 0.208 1.00 0.00 N ATOM 197 CA ASP A 16 -1.450 -8.151 -0.327 1.00 0.00 C ATOM 198 C ASP A 16 -2.647 -7.541 0.384 1.00 0.00 C ATOM 199 O ASP A 16 -3.642 -7.167 -0.242 1.00 0.00 O ATOM 200 CB ASP A 16 -1.467 -9.672 -0.150 1.00 0.00 C ATOM 201 CG ASP A 16 -1.924 -10.403 -1.394 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.837 -9.904 -2.087 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.371 -11.483 -1.684 1.00 0.00 O ATOM 0 H ASP A 16 0.395 -8.273 0.658 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.504 -7.919 -1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.467 -10.013 0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.126 -9.929 0.679 1.00 0.00 H new ATOM 208 N ALA A 17 -2.530 -7.434 1.700 1.00 0.00 N ATOM 209 CA ALA A 17 -3.563 -6.825 2.515 1.00 0.00 C ATOM 210 C ALA A 17 -3.654 -5.337 2.219 1.00 0.00 C ATOM 211 O ALA A 17 -4.743 -4.806 2.029 1.00 0.00 O ATOM 212 CB ALA A 17 -3.287 -7.063 3.993 1.00 0.00 C ATOM 0 H ALA A 17 -1.722 -7.765 2.226 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.519 -7.287 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.073 -6.599 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.266 -8.135 4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.324 -6.626 4.258 1.00 0.00 H new ATOM 218 N LEU A 18 -2.498 -4.681 2.149 1.00 0.00 N ATOM 219 CA LEU A 18 -2.437 -3.242 1.906 1.00 0.00 C ATOM 220 C LEU A 18 -3.074 -2.870 0.571 1.00 0.00 C ATOM 221 O LEU A 18 -3.866 -1.930 0.501 1.00 0.00 O ATOM 222 CB LEU A 18 -0.989 -2.758 1.940 1.00 0.00 C ATOM 223 CG LEU A 18 -0.326 -2.790 3.317 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.973 -2.005 3.298 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.267 -2.245 4.383 1.00 0.00 C ATOM 0 H LEU A 18 -1.587 -5.126 2.258 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.002 -2.752 2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.401 -3.371 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.955 -1.736 1.561 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.099 -3.827 3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.432 -2.038 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.652 -2.444 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.768 -0.969 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.774 -2.277 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.530 -1.215 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.172 -2.852 4.415 1.00 0.00 H new ATOM 237 N ALA A 19 -2.722 -3.606 -0.482 1.00 0.00 N ATOM 238 CA ALA A 19 -3.273 -3.364 -1.813 1.00 0.00 C ATOM 239 C ALA A 19 -4.796 -3.380 -1.785 1.00 0.00 C ATOM 240 O ALA A 19 -5.449 -2.512 -2.369 1.00 0.00 O ATOM 241 CB ALA A 19 -2.747 -4.399 -2.800 1.00 0.00 C ATOM 0 H ALA A 19 -2.056 -4.377 -0.438 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.952 -2.375 -2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.166 -4.206 -3.787 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.660 -4.336 -2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.038 -5.397 -2.471 1.00 0.00 H new ATOM 247 N ALA A 20 -5.350 -4.369 -1.097 1.00 0.00 N ATOM 248 CA ALA A 20 -6.794 -4.504 -0.962 1.00 0.00 C ATOM 249 C ALA A 20 -7.369 -3.432 -0.039 1.00 0.00 C ATOM 250 O ALA A 20 -8.347 -2.768 -0.383 1.00 0.00 O ATOM 251 CB ALA A 20 -7.143 -5.892 -0.447 1.00 0.00 C ATOM 0 H ALA A 20 -4.816 -5.095 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.240 -4.368 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.225 -5.983 -0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.778 -6.643 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.677 -6.047 0.526 1.00 0.00 H new ATOM 257 N ALA A 21 -6.741 -3.256 1.117 1.00 0.00 N ATOM 258 CA ALA A 21 -7.219 -2.315 2.127 1.00 0.00 C ATOM 259 C ALA A 21 -7.255 -0.888 1.595 1.00 0.00 C ATOM 260 O ALA A 21 -8.206 -0.149 1.854 1.00 0.00 O ATOM 261 CB ALA A 21 -6.350 -2.389 3.377 1.00 0.00 C ATOM 0 H ALA A 21 -5.892 -3.756 1.381 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.239 -2.600 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.720 -1.682 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.388 -3.398 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.320 -2.140 3.120 1.00 0.00 H new ATOM 267 N LYS A 22 -6.229 -0.503 0.844 1.00 0.00 N ATOM 268 CA LYS A 22 -6.159 0.841 0.291 1.00 0.00 C ATOM 269 C LYS A 22 -7.223 1.024 -0.782 1.00 0.00 C ATOM 270 O LYS A 22 -7.884 2.062 -0.851 1.00 0.00 O ATOM 271 CB LYS A 22 -4.765 1.111 -0.286 1.00 0.00 C ATOM 272 CG LYS A 22 -3.870 1.915 0.640 1.00 0.00 C ATOM 273 CD LYS A 22 -3.104 1.013 1.597 1.00 0.00 C ATOM 274 CE LYS A 22 -1.616 1.028 1.303 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.854 1.744 2.358 1.00 0.00 N ATOM 0 H LYS A 22 -5.438 -1.101 0.606 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.344 1.557 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.282 0.159 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.869 1.644 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.166 2.501 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.474 2.621 1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.277 1.339 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.481 -0.007 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.251 0.004 1.222 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.440 1.506 0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.159 1.733 2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.185 2.728 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.001 1.273 3.273 1.00 0.00 H new ATOM 289 N LYS A 23 -7.399 -0.005 -1.602 1.00 0.00 N ATOM 290 CA LYS A 23 -8.406 0.008 -2.654 1.00 0.00 C ATOM 291 C LYS A 23 -9.802 0.103 -2.053 1.00 0.00 C ATOM 292 O LYS A 23 -10.638 0.870 -2.519 1.00 0.00 O ATOM 293 CB LYS A 23 -8.292 -1.258 -3.498 1.00 0.00 C ATOM 294 CG LYS A 23 -8.970 -1.150 -4.849 1.00 0.00 C ATOM 295 CD LYS A 23 -9.416 -2.511 -5.349 1.00 0.00 C ATOM 296 CE LYS A 23 -8.892 -2.780 -6.750 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.940 -3.921 -6.783 1.00 0.00 N ATOM 0 H LYS A 23 -6.852 -0.865 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.237 0.879 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.238 -1.491 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.728 -2.092 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.832 -0.487 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.284 -0.702 -5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.060 -3.286 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.505 -2.563 -5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.730 -2.988 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.398 -1.886 -7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.608 -4.068 -7.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.127 -3.713 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.417 -4.781 -6.446 1.00 0.00 H new ATOM 311 N THR A 24 -10.035 -0.676 -1.010 1.00 0.00 N ATOM 312 CA THR A 24 -11.324 -0.705 -0.344 1.00 0.00 C ATOM 313 C THR A 24 -11.620 0.632 0.349 1.00 0.00 C ATOM 314 O THR A 24 -12.757 1.112 0.333 1.00 0.00 O ATOM 315 CB THR A 24 -11.374 -1.889 0.652 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.217 -2.927 0.134 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.864 -1.474 2.032 1.00 0.00 C ATOM 0 H THR A 24 -9.340 -1.302 -0.604 1.00 0.00 H new ATOM 0 HA THR A 24 -12.103 -0.853 -1.091 1.00 0.00 H new ATOM 0 HB THR A 24 -10.353 -2.254 0.766 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.243 -3.674 0.768 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.879 -2.343 2.689 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.194 -0.719 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.870 -1.062 1.952 1.00 0.00 H new ATOM 325 N ALA A 25 -10.597 1.233 0.949 1.00 0.00 N ATOM 326 CA ALA A 25 -10.740 2.549 1.559 1.00 0.00 C ATOM 327 C ALA A 25 -11.092 3.594 0.509 1.00 0.00 C ATOM 328 O ALA A 25 -12.023 4.382 0.691 1.00 0.00 O ATOM 329 CB ALA A 25 -9.467 2.941 2.286 1.00 0.00 C ATOM 0 H ALA A 25 -9.663 0.830 1.025 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.553 2.501 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.593 3.926 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.255 2.211 3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.638 2.968 1.579 1.00 0.00 H new ATOM 335 N ALA A 26 -10.341 3.593 -0.588 1.00 0.00 N ATOM 336 CA ALA A 26 -10.586 4.514 -1.692 1.00 0.00 C ATOM 337 C ALA A 26 -11.963 4.281 -2.311 1.00 0.00 C ATOM 338 O ALA A 26 -12.653 5.228 -2.687 1.00 0.00 O ATOM 339 CB ALA A 26 -9.500 4.375 -2.747 1.00 0.00 C ATOM 0 H ALA A 26 -9.554 2.961 -0.736 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.564 5.529 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.696 5.069 -3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.531 4.602 -2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.494 3.355 -3.130 1.00 0.00 H new ATOM 345 N ASP A 27 -12.351 3.014 -2.408 1.00 0.00 N ATOM 346 CA ASP A 27 -13.652 2.635 -2.957 1.00 0.00 C ATOM 347 C ASP A 27 -14.782 3.247 -2.148 1.00 0.00 C ATOM 348 O ASP A 27 -15.630 3.963 -2.682 1.00 0.00 O ATOM 349 CB ASP A 27 -13.799 1.111 -2.969 1.00 0.00 C ATOM 350 CG ASP A 27 -14.706 0.623 -4.085 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.333 1.461 -4.766 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.792 -0.604 -4.293 1.00 0.00 O ATOM 0 H ASP A 27 -11.778 2.224 -2.111 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.708 3.013 -3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.815 0.655 -3.079 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.198 0.780 -2.010 1.00 0.00 H new ATOM 357 N ALA A 28 -14.769 2.975 -0.851 1.00 0.00 N ATOM 358 CA ALA A 28 -15.798 3.476 0.055 1.00 0.00 C ATOM 359 C ALA A 28 -15.846 5.003 0.055 1.00 0.00 C ATOM 360 O ALA A 28 -16.923 5.601 0.099 1.00 0.00 O ATOM 361 CB ALA A 28 -15.558 2.958 1.464 1.00 0.00 C ATOM 0 H ALA A 28 -14.053 2.407 -0.398 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.762 3.110 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.333 3.340 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.587 1.868 1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.582 3.294 1.814 1.00 0.00 H new ATOM 367 N ALA A 29 -14.673 5.624 -0.011 1.00 0.00 N ATOM 368 CA ALA A 29 -14.570 7.080 0.019 1.00 0.00 C ATOM 369 C ALA A 29 -15.101 7.699 -1.269 1.00 0.00 C ATOM 370 O ALA A 29 -15.722 8.762 -1.245 1.00 0.00 O ATOM 371 CB ALA A 29 -13.127 7.503 0.252 1.00 0.00 C ATOM 0 H ALA A 29 -13.778 5.141 -0.086 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.183 7.443 0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.065 8.591 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.780 7.102 1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.501 7.119 -0.553 1.00 0.00 H new ATOM 377 N ALA A 30 -14.864 7.024 -2.389 1.00 0.00 N ATOM 378 CA ALA A 30 -15.298 7.522 -3.689 1.00 0.00 C ATOM 379 C ALA A 30 -16.818 7.564 -3.781 1.00 0.00 C ATOM 380 O ALA A 30 -17.390 8.491 -4.356 1.00 0.00 O ATOM 381 CB ALA A 30 -14.725 6.662 -4.807 1.00 0.00 C ATOM 0 H ALA A 30 -14.374 6.130 -2.422 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.923 8.539 -3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.059 7.048 -5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.636 6.687 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.069 5.635 -4.689 1.00 0.00 H new ATOM 387 N ALA A 31 -17.469 6.568 -3.193 1.00 0.00 N ATOM 388 CA ALA A 31 -18.923 6.483 -3.235 1.00 0.00 C ATOM 389 C ALA A 31 -19.559 7.275 -2.098 1.00 0.00 C ATOM 390 O ALA A 31 -20.780 7.321 -1.964 1.00 0.00 O ATOM 391 CB ALA A 31 -19.369 5.028 -3.188 1.00 0.00 C ATOM 0 H ALA A 31 -17.015 5.810 -2.683 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.258 6.923 -4.174 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.457 4.980 -3.220 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.957 4.493 -4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.012 4.568 -2.266 1.00 0.00 H new ATOM 397 N ALA A 32 -18.725 7.907 -1.292 1.00 0.00 N ATOM 398 CA ALA A 32 -19.200 8.671 -0.144 1.00 0.00 C ATOM 399 C ALA A 32 -19.227 10.163 -0.457 1.00 0.00 C ATOM 400 O ALA A 32 -18.795 10.985 0.350 1.00 0.00 O ATOM 401 CB ALA A 32 -18.331 8.396 1.077 1.00 0.00 C ATOM 0 H ALA A 32 -17.712 7.908 -1.409 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.219 8.353 0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.700 8.974 1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.369 7.334 1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.301 8.683 0.863 1.00 0.00 H new ATOM 407 N ALA A 33 -19.737 10.504 -1.634 1.00 0.00 N ATOM 408 CA ALA A 33 -19.799 11.894 -2.072 1.00 0.00 C ATOM 409 C ALA A 33 -20.663 12.732 -1.137 1.00 0.00 C ATOM 410 O ALA A 33 -20.196 13.705 -0.547 1.00 0.00 O ATOM 411 CB ALA A 33 -20.331 11.973 -3.494 1.00 0.00 C ATOM 0 H ALA A 33 -20.115 9.835 -2.305 1.00 0.00 H new ATOM 0 HA ALA A 33 -18.788 12.300 -2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.373 13.016 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.671 11.418 -4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.331 11.542 -3.533 1.00 0.00 H new ATOM 417 N ALA A 34 -21.922 12.343 -1.000 1.00 0.00 N ATOM 418 CA ALA A 34 -22.856 13.064 -0.152 1.00 0.00 C ATOM 419 C ALA A 34 -23.252 12.213 1.048 1.00 0.00 C ATOM 420 O ALA A 34 -24.432 12.102 1.388 1.00 0.00 O ATOM 421 CB ALA A 34 -24.082 13.471 -0.955 1.00 0.00 C ATOM 0 H ALA A 34 -22.320 11.529 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.371 13.967 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -24.776 14.011 -0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.779 14.114 -1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.571 12.580 -1.349 1.00 0.00 H new ATOM 427 N ALA A 35 -22.257 11.614 1.686 1.00 0.00 N ATOM 428 CA ALA A 35 -22.490 10.729 2.815 1.00 0.00 C ATOM 429 C ALA A 35 -21.446 10.969 3.895 1.00 0.00 C ATOM 430 O ALA A 35 -20.726 11.986 3.801 1.00 0.00 O ATOM 431 CB ALA A 35 -22.468 9.278 2.360 1.00 0.00 C ATOM 432 OXT ALA A 35 -21.343 10.147 4.829 1.00 0.00 O ATOM 0 H ALA A 35 -21.274 11.727 1.438 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.474 10.943 3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.644 8.626 3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.248 9.118 1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.496 9.049 1.922 1.00 0.00 H new TER 438 ALA A 35