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 Set 1.1: A 23 LYS NZ :NH3+ 175:sc= 1.17 (180deg=1.1) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.154 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.749 K(o=-0.75,f=-3!) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 1.22 (180deg=1.06) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0589 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.443 12.885 -0.896 1.00 0.00 N ATOM 2 CA GLY A 1 17.883 11.517 -0.797 1.00 0.00 C ATOM 3 C GLY A 1 16.582 11.497 -0.026 1.00 0.00 C ATOM 4 O GLY A 1 16.495 10.878 1.038 1.00 0.00 O ATOM 0 H1 GLY A 1 19.334 12.857 -1.431 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.765 13.503 -1.385 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.624 13.256 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.718 11.118 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.605 10.863 -0.308 1.00 0.00 H new ATOM 10 N SER A 2 15.576 12.179 -0.561 1.00 0.00 N ATOM 11 CA SER A 2 14.270 12.260 0.078 1.00 0.00 C ATOM 12 C SER A 2 13.659 10.870 0.239 1.00 0.00 C ATOM 13 O SER A 2 13.239 10.485 1.331 1.00 0.00 O ATOM 14 CB SER A 2 13.352 13.155 -0.754 1.00 0.00 C ATOM 15 OG SER A 2 13.970 13.501 -1.989 1.00 0.00 O ATOM 0 H SER A 2 15.642 12.687 -1.443 1.00 0.00 H new ATOM 0 HA SER A 2 14.388 12.691 1.072 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.410 12.641 -0.945 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.114 14.060 -0.195 1.00 0.00 H new ATOM 0 HG SER A 2 13.366 14.073 -2.508 1.00 0.00 H new ATOM 21 N MET A 3 13.619 10.121 -0.854 1.00 0.00 N ATOM 22 CA MET A 3 13.121 8.755 -0.826 1.00 0.00 C ATOM 23 C MET A 3 14.270 7.792 -0.571 1.00 0.00 C ATOM 24 O MET A 3 15.322 7.884 -1.208 1.00 0.00 O ATOM 25 CB MET A 3 12.428 8.403 -2.148 1.00 0.00 C ATOM 26 CG MET A 3 11.193 9.242 -2.434 1.00 0.00 C ATOM 27 SD MET A 3 10.040 8.422 -3.550 1.00 0.00 S ATOM 28 CE MET A 3 8.476 9.000 -2.899 1.00 0.00 C ATOM 0 H MET A 3 13.927 10.438 -1.773 1.00 0.00 H new ATOM 0 HA MET A 3 12.392 8.669 -0.021 1.00 0.00 H new ATOM 0 HB2 MET A 3 13.139 8.529 -2.965 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.145 7.350 -2.131 1.00 0.00 H new ATOM 0 HG2 MET A 3 10.686 9.467 -1.496 1.00 0.00 H new ATOM 0 HG3 MET A 3 11.498 10.194 -2.868 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.660 8.578 -3.486 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.376 8.686 -1.860 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.439 10.088 -2.955 1.00 0.00 H new ATOM 38 N ASN A 4 14.077 6.885 0.374 1.00 0.00 N ATOM 39 CA ASN A 4 15.097 5.898 0.699 1.00 0.00 C ATOM 40 C ASN A 4 15.010 4.718 -0.252 1.00 0.00 C ATOM 41 O ASN A 4 14.020 3.987 -0.264 1.00 0.00 O ATOM 42 CB ASN A 4 14.943 5.397 2.133 1.00 0.00 C ATOM 43 CG ASN A 4 16.278 5.109 2.793 1.00 0.00 C ATOM 44 OD1 ASN A 4 16.821 4.012 2.666 1.00 0.00 O ATOM 45 ND2 ASN A 4 16.804 6.085 3.516 1.00 0.00 N ATOM 0 H ASN A 4 13.225 6.811 0.929 1.00 0.00 H new ATOM 0 HA ASN A 4 16.068 6.382 0.598 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.405 6.142 2.719 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.337 4.491 2.135 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.693 5.943 3.995 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.320 6.979 3.595 1.00 0.00 H new ATOM 52 N ALA A 5 16.061 4.532 -1.028 1.00 0.00 N ATOM 53 CA ALA A 5 16.095 3.493 -2.055 1.00 0.00 C ATOM 54 C ALA A 5 16.152 2.081 -1.457 1.00 0.00 C ATOM 55 O ALA A 5 15.347 1.226 -1.832 1.00 0.00 O ATOM 56 CB ALA A 5 17.257 3.724 -3.016 1.00 0.00 C ATOM 0 H ALA A 5 16.913 5.090 -0.970 1.00 0.00 H new ATOM 0 HA ALA A 5 15.161 3.563 -2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 5 17.265 2.940 -3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 5 17.142 4.694 -3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 5 18.196 3.704 -2.463 1.00 0.00 H new ATOM 62 N PRO A 6 17.093 1.793 -0.528 1.00 0.00 N ATOM 63 CA PRO A 6 17.182 0.470 0.098 1.00 0.00 C ATOM 64 C PRO A 6 15.886 0.070 0.797 1.00 0.00 C ATOM 65 O PRO A 6 15.394 -1.049 0.628 1.00 0.00 O ATOM 66 CB PRO A 6 18.308 0.625 1.122 1.00 0.00 C ATOM 67 CG PRO A 6 19.119 1.771 0.627 1.00 0.00 C ATOM 68 CD PRO A 6 18.147 2.701 -0.034 1.00 0.00 C ATOM 0 HA PRO A 6 17.365 -0.311 -0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.912 0.822 2.118 1.00 0.00 H new ATOM 0 HB3 PRO A 6 18.907 -0.283 1.191 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.638 2.266 1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.881 1.436 -0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.750 3.434 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.612 3.258 -0.847 1.00 0.00 H new ATOM 76 N ALA A 7 15.329 1.001 1.566 1.00 0.00 N ATOM 77 CA ALA A 7 14.105 0.748 2.318 1.00 0.00 C ATOM 78 C ALA A 7 12.927 0.483 1.388 1.00 0.00 C ATOM 79 O ALA A 7 12.063 -0.340 1.691 1.00 0.00 O ATOM 80 CB ALA A 7 13.800 1.924 3.233 1.00 0.00 C ATOM 0 H ALA A 7 15.708 1.941 1.685 1.00 0.00 H new ATOM 0 HA ALA A 7 14.260 -0.145 2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.884 1.724 3.789 1.00 0.00 H new ATOM 0 HB2 ALA A 7 14.625 2.065 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.672 2.826 2.635 1.00 0.00 H new ATOM 86 N ARG A 8 12.908 1.176 0.254 1.00 0.00 N ATOM 87 CA ARG A 8 11.831 1.035 -0.721 1.00 0.00 C ATOM 88 C ARG A 8 11.690 -0.411 -1.182 1.00 0.00 C ATOM 89 O ARG A 8 10.585 -0.939 -1.257 1.00 0.00 O ATOM 90 CB ARG A 8 12.090 1.931 -1.929 1.00 0.00 C ATOM 91 CG ARG A 8 11.256 3.200 -1.946 1.00 0.00 C ATOM 92 CD ARG A 8 11.885 4.261 -2.837 1.00 0.00 C ATOM 93 NE ARG A 8 10.884 5.117 -3.472 1.00 0.00 N ATOM 94 CZ ARG A 8 10.390 4.913 -4.695 1.00 0.00 C ATOM 95 NH1 ARG A 8 10.779 3.862 -5.409 1.00 0.00 N ATOM 96 NH2 ARG A 8 9.499 5.759 -5.195 1.00 0.00 N ATOM 0 H ARG A 8 13.630 1.845 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 8 10.903 1.337 -0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.146 2.202 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.890 1.364 -2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.251 2.973 -2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.156 3.586 -0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.562 4.876 -2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.486 3.776 -3.606 1.00 0.00 H new ATOM 0 HE ARG A 8 10.541 5.921 -2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.458 3.206 -5.023 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.398 3.711 -6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.194 6.562 -4.645 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.119 5.606 -6.129 1.00 0.00 H new ATOM 110 N ALA A 9 12.817 -1.045 -1.482 1.00 0.00 N ATOM 111 CA ALA A 9 12.815 -2.419 -1.976 1.00 0.00 C ATOM 112 C ALA A 9 12.630 -3.420 -0.840 1.00 0.00 C ATOM 113 O ALA A 9 12.022 -4.476 -1.022 1.00 0.00 O ATOM 114 CB ALA A 9 14.103 -2.708 -2.734 1.00 0.00 C ATOM 0 H ALA A 9 13.745 -0.631 -1.392 1.00 0.00 H new ATOM 0 HA ALA A 9 11.971 -2.529 -2.656 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.089 -3.736 -3.097 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.188 -2.026 -3.580 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.955 -2.570 -2.069 1.00 0.00 H new ATOM 120 N ALA A 10 13.148 -3.080 0.334 1.00 0.00 N ATOM 121 CA ALA A 10 13.079 -3.970 1.486 1.00 0.00 C ATOM 122 C ALA A 10 11.665 -4.036 2.052 1.00 0.00 C ATOM 123 O ALA A 10 11.116 -5.118 2.251 1.00 0.00 O ATOM 124 CB ALA A 10 14.056 -3.522 2.562 1.00 0.00 C ATOM 0 H ALA A 10 13.621 -2.194 0.513 1.00 0.00 H new ATOM 0 HA ALA A 10 13.355 -4.970 1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.992 -4.197 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.070 -3.538 2.162 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.807 -2.510 2.881 1.00 0.00 H new ATOM 130 N ALA A 11 11.075 -2.873 2.293 1.00 0.00 N ATOM 131 CA ALA A 11 9.747 -2.794 2.892 1.00 0.00 C ATOM 132 C ALA A 11 8.649 -2.978 1.850 1.00 0.00 C ATOM 133 O ALA A 11 7.463 -2.983 2.182 1.00 0.00 O ATOM 134 CB ALA A 11 9.577 -1.465 3.615 1.00 0.00 C ATOM 0 H ALA A 11 11.496 -1.968 2.083 1.00 0.00 H new ATOM 0 HA ALA A 11 9.656 -3.607 3.613 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.582 -1.417 4.058 1.00 0.00 H new ATOM 0 HB2 ALA A 11 10.329 -1.379 4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.698 -0.647 2.905 1.00 0.00 H new ATOM 140 N LYS A 12 9.053 -3.134 0.593 1.00 0.00 N ATOM 141 CA LYS A 12 8.111 -3.291 -0.512 1.00 0.00 C ATOM 142 C LYS A 12 7.161 -4.462 -0.276 1.00 0.00 C ATOM 143 O LYS A 12 5.965 -4.353 -0.527 1.00 0.00 O ATOM 144 CB LYS A 12 8.862 -3.497 -1.829 1.00 0.00 C ATOM 145 CG LYS A 12 8.261 -2.733 -2.998 1.00 0.00 C ATOM 146 CD LYS A 12 7.675 -3.678 -4.034 1.00 0.00 C ATOM 147 CE LYS A 12 6.247 -3.302 -4.388 1.00 0.00 C ATOM 148 NZ LYS A 12 5.575 -4.369 -5.170 1.00 0.00 N ATOM 0 H LYS A 12 10.033 -3.155 0.312 1.00 0.00 H new ATOM 0 HA LYS A 12 7.520 -2.377 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.899 -3.188 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.874 -4.560 -2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.483 -2.061 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.027 -2.112 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.290 -3.660 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.699 -4.698 -3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.684 -3.111 -3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.247 -2.375 -4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.582 -4.106 -5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.058 -4.487 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.613 -5.263 -4.641 1.00 0.00 H new ATOM 162 N THR A 13 7.696 -5.576 0.209 1.00 0.00 N ATOM 163 CA THR A 13 6.891 -6.766 0.461 1.00 0.00 C ATOM 164 C THR A 13 5.852 -6.517 1.559 1.00 0.00 C ATOM 165 O THR A 13 4.729 -7.020 1.495 1.00 0.00 O ATOM 166 CB THR A 13 7.793 -7.953 0.846 1.00 0.00 C ATOM 167 OG1 THR A 13 9.107 -7.750 0.300 1.00 0.00 O ATOM 168 CG2 THR A 13 7.222 -9.262 0.326 1.00 0.00 C ATOM 0 H THR A 13 8.685 -5.681 0.436 1.00 0.00 H new ATOM 0 HA THR A 13 6.358 -7.006 -0.459 1.00 0.00 H new ATOM 0 HB THR A 13 7.846 -8.010 1.933 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.683 -8.504 0.545 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.878 -10.084 0.612 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.232 -9.422 0.753 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.146 -9.219 -0.760 1.00 0.00 H new ATOM 176 N ALA A 14 6.227 -5.720 2.553 1.00 0.00 N ATOM 177 CA ALA A 14 5.312 -5.366 3.632 1.00 0.00 C ATOM 178 C ALA A 14 4.198 -4.467 3.108 1.00 0.00 C ATOM 179 O ALA A 14 3.025 -4.649 3.437 1.00 0.00 O ATOM 180 CB ALA A 14 6.065 -4.680 4.762 1.00 0.00 C ATOM 0 H ALA A 14 7.156 -5.307 2.634 1.00 0.00 H new ATOM 0 HA ALA A 14 4.864 -6.280 4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.368 -4.422 5.560 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.829 -5.353 5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.538 -3.773 4.386 1.00 0.00 H new ATOM 186 N ALA A 15 4.576 -3.505 2.272 1.00 0.00 N ATOM 187 CA ALA A 15 3.615 -2.601 1.656 1.00 0.00 C ATOM 188 C ALA A 15 2.703 -3.363 0.703 1.00 0.00 C ATOM 189 O ALA A 15 1.524 -3.039 0.564 1.00 0.00 O ATOM 190 CB ALA A 15 4.340 -1.481 0.920 1.00 0.00 C ATOM 0 H ALA A 15 5.545 -3.332 2.006 1.00 0.00 H new ATOM 0 HA ALA A 15 3.000 -2.159 2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.609 -0.813 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.954 -0.921 1.625 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.975 -1.907 0.144 1.00 0.00 H new ATOM 196 N ASP A 16 3.264 -4.382 0.059 1.00 0.00 N ATOM 197 CA ASP A 16 2.515 -5.227 -0.866 1.00 0.00 C ATOM 198 C ASP A 16 1.397 -5.959 -0.137 1.00 0.00 C ATOM 199 O ASP A 16 0.247 -5.952 -0.573 1.00 0.00 O ATOM 200 CB ASP A 16 3.447 -6.249 -1.523 1.00 0.00 C ATOM 201 CG ASP A 16 3.736 -5.932 -2.977 1.00 0.00 C ATOM 202 OD1 ASP A 16 2.859 -5.359 -3.656 1.00 0.00 O ATOM 203 OD2 ASP A 16 4.846 -6.250 -3.451 1.00 0.00 O ATOM 0 H ASP A 16 4.244 -4.644 0.162 1.00 0.00 H new ATOM 0 HA ASP A 16 2.080 -4.587 -1.634 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.386 -6.285 -0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.998 -7.240 -1.454 1.00 0.00 H new ATOM 208 N ALA A 17 1.747 -6.582 0.983 1.00 0.00 N ATOM 209 CA ALA A 17 0.787 -7.335 1.776 1.00 0.00 C ATOM 210 C ALA A 17 -0.285 -6.419 2.358 1.00 0.00 C ATOM 211 O ALA A 17 -1.460 -6.782 2.421 1.00 0.00 O ATOM 212 CB ALA A 17 1.498 -8.090 2.890 1.00 0.00 C ATOM 0 H ALA A 17 2.694 -6.579 1.362 1.00 0.00 H new ATOM 0 HA ALA A 17 0.297 -8.054 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.767 -8.649 3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.221 -8.781 2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.015 -7.382 3.537 1.00 0.00 H new ATOM 218 N LEU A 18 0.123 -5.229 2.777 1.00 0.00 N ATOM 219 CA LEU A 18 -0.806 -4.269 3.354 1.00 0.00 C ATOM 220 C LEU A 18 -1.709 -3.672 2.282 1.00 0.00 C ATOM 221 O LEU A 18 -2.817 -3.229 2.574 1.00 0.00 O ATOM 222 CB LEU A 18 -0.050 -3.160 4.081 1.00 0.00 C ATOM 223 CG LEU A 18 -0.168 -3.202 5.603 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.962 -4.025 6.197 1.00 0.00 C ATOM 225 CD2 LEU A 18 -0.163 -1.795 6.178 1.00 0.00 C ATOM 0 H LEU A 18 1.089 -4.906 2.728 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.430 -4.798 4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.004 -3.219 3.810 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.417 -2.196 3.728 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.115 -3.674 5.864 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.865 -4.046 7.282 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.914 -5.042 5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.919 -3.578 5.927 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.248 -1.845 7.264 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.768 -1.296 5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.005 -1.234 5.774 1.00 0.00 H new ATOM 237 N ALA A 19 -1.236 -3.681 1.040 1.00 0.00 N ATOM 238 CA ALA A 19 -2.017 -3.172 -0.081 1.00 0.00 C ATOM 239 C ALA A 19 -3.221 -4.069 -0.348 1.00 0.00 C ATOM 240 O ALA A 19 -4.207 -3.642 -0.948 1.00 0.00 O ATOM 241 CB ALA A 19 -1.151 -3.060 -1.324 1.00 0.00 C ATOM 0 H ALA A 19 -0.314 -4.036 0.785 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.381 -2.178 0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.750 -2.679 -2.151 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.323 -2.378 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.758 -4.043 -1.583 1.00 0.00 H new ATOM 247 N ALA A 20 -3.135 -5.315 0.101 1.00 0.00 N ATOM 248 CA ALA A 20 -4.240 -6.253 -0.034 1.00 0.00 C ATOM 249 C ALA A 20 -5.409 -5.829 0.850 1.00 0.00 C ATOM 250 O ALA A 20 -6.567 -5.862 0.429 1.00 0.00 O ATOM 251 CB ALA A 20 -3.789 -7.662 0.322 1.00 0.00 C ATOM 0 H ALA A 20 -2.310 -5.699 0.562 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.571 -6.249 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.628 -8.350 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.983 -7.966 -0.346 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.433 -7.681 1.352 1.00 0.00 H new ATOM 257 N ALA A 21 -5.090 -5.413 2.072 1.00 0.00 N ATOM 258 CA ALA A 21 -6.100 -4.968 3.022 1.00 0.00 C ATOM 259 C ALA A 21 -6.534 -3.539 2.719 1.00 0.00 C ATOM 260 O ALA A 21 -7.712 -3.198 2.829 1.00 0.00 O ATOM 261 CB ALA A 21 -5.569 -5.076 4.443 1.00 0.00 C ATOM 0 H ALA A 21 -4.135 -5.375 2.427 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.973 -5.614 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.334 -4.740 5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.311 -6.113 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.681 -4.452 4.548 1.00 0.00 H new ATOM 267 N LYS A 22 -5.572 -2.708 2.326 1.00 0.00 N ATOM 268 CA LYS A 22 -5.857 -1.326 1.949 1.00 0.00 C ATOM 269 C LYS A 22 -6.819 -1.283 0.770 1.00 0.00 C ATOM 270 O LYS A 22 -7.641 -0.373 0.654 1.00 0.00 O ATOM 271 CB LYS A 22 -4.565 -0.591 1.594 1.00 0.00 C ATOM 272 CG LYS A 22 -3.951 0.148 2.768 1.00 0.00 C ATOM 273 CD LYS A 22 -2.718 0.927 2.348 1.00 0.00 C ATOM 274 CE LYS A 22 -1.542 0.657 3.273 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.758 1.890 3.539 1.00 0.00 N ATOM 0 H LYS A 22 -4.588 -2.968 2.260 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.322 -0.829 2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.842 -1.309 1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.768 0.120 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.686 0.830 3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.685 -0.564 3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.447 0.658 1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.944 1.993 2.347 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.907 0.247 4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.894 -0.097 2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.035 1.667 4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.389 2.267 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.370 2.601 3.988 1.00 0.00 H new ATOM 289 N LYS A 23 -6.705 -2.277 -0.104 1.00 0.00 N ATOM 290 CA LYS A 23 -7.612 -2.423 -1.233 1.00 0.00 C ATOM 291 C LYS A 23 -9.057 -2.502 -0.746 1.00 0.00 C ATOM 292 O LYS A 23 -9.914 -1.760 -1.214 1.00 0.00 O ATOM 293 CB LYS A 23 -7.257 -3.680 -2.042 1.00 0.00 C ATOM 294 CG LYS A 23 -8.264 -4.027 -3.133 1.00 0.00 C ATOM 295 CD LYS A 23 -9.054 -5.286 -2.790 1.00 0.00 C ATOM 296 CE LYS A 23 -8.178 -6.528 -2.848 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.086 -7.210 -1.528 1.00 0.00 N ATOM 0 H LYS A 23 -5.986 -2.999 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.507 -1.550 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.277 -3.540 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.172 -4.526 -1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.951 -3.193 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.741 -4.171 -4.079 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.482 -5.188 -1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.887 -5.394 -3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.581 -7.221 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.178 -6.251 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.550 -8.095 -1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.601 -6.589 -0.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.043 -7.423 -1.180 1.00 0.00 H new ATOM 311 N THR A 24 -9.311 -3.391 0.209 1.00 0.00 N ATOM 312 CA THR A 24 -10.653 -3.590 0.741 1.00 0.00 C ATOM 313 C THR A 24 -11.143 -2.356 1.497 1.00 0.00 C ATOM 314 O THR A 24 -12.334 -2.047 1.492 1.00 0.00 O ATOM 315 CB THR A 24 -10.695 -4.815 1.669 1.00 0.00 C ATOM 316 OG1 THR A 24 -9.440 -5.513 1.597 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.829 -5.752 1.274 1.00 0.00 C ATOM 0 H THR A 24 -8.600 -3.988 0.632 1.00 0.00 H new ATOM 0 HA THR A 24 -11.316 -3.761 -0.107 1.00 0.00 H new ATOM 0 HB THR A 24 -10.869 -4.475 2.690 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.465 -6.293 2.189 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.840 -6.612 1.944 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.780 -5.223 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.680 -6.092 0.249 1.00 0.00 H new ATOM 325 N ALA A 25 -10.215 -1.655 2.140 1.00 0.00 N ATOM 326 CA ALA A 25 -10.539 -0.421 2.846 1.00 0.00 C ATOM 327 C ALA A 25 -11.075 0.621 1.871 1.00 0.00 C ATOM 328 O ALA A 25 -12.095 1.263 2.128 1.00 0.00 O ATOM 329 CB ALA A 25 -9.311 0.107 3.577 1.00 0.00 C ATOM 0 H ALA A 25 -9.231 -1.921 2.187 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.314 -0.631 3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.567 1.029 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.969 -0.636 4.298 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.517 0.307 2.857 1.00 0.00 H new ATOM 335 N ALA A 26 -10.390 0.772 0.745 1.00 0.00 N ATOM 336 CA ALA A 26 -10.815 1.704 -0.291 1.00 0.00 C ATOM 337 C ALA A 26 -12.051 1.174 -1.009 1.00 0.00 C ATOM 338 O ALA A 26 -12.950 1.937 -1.367 1.00 0.00 O ATOM 339 CB ALA A 26 -9.685 1.941 -1.285 1.00 0.00 C ATOM 0 H ALA A 26 -9.536 0.260 0.526 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.069 2.654 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.017 2.639 -2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.823 2.358 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.405 0.996 -1.750 1.00 0.00 H new ATOM 345 N ASP A 27 -12.087 -0.138 -1.206 1.00 0.00 N ATOM 346 CA ASP A 27 -13.199 -0.796 -1.888 1.00 0.00 C ATOM 347 C ASP A 27 -14.518 -0.548 -1.166 1.00 0.00 C ATOM 348 O ASP A 27 -15.538 -0.289 -1.800 1.00 0.00 O ATOM 349 CB ASP A 27 -12.944 -2.301 -1.994 1.00 0.00 C ATOM 350 CG ASP A 27 -14.125 -3.052 -2.574 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.282 -3.049 -3.811 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.891 -3.666 -1.797 1.00 0.00 O ATOM 0 H ASP A 27 -11.351 -0.775 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.271 -0.370 -2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.066 -2.474 -2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.716 -2.698 -1.005 1.00 0.00 H new ATOM 357 N ALA A 28 -14.483 -0.615 0.161 1.00 0.00 N ATOM 358 CA ALA A 28 -15.670 -0.388 0.980 1.00 0.00 C ATOM 359 C ALA A 28 -16.286 0.978 0.690 1.00 0.00 C ATOM 360 O ALA A 28 -17.503 1.148 0.751 1.00 0.00 O ATOM 361 CB ALA A 28 -15.318 -0.511 2.454 1.00 0.00 C ATOM 0 H ALA A 28 -13.640 -0.826 0.695 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.410 -1.148 0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.210 -0.340 3.057 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.931 -1.510 2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.560 0.229 2.710 1.00 0.00 H new ATOM 367 N ALA A 29 -15.442 1.949 0.379 1.00 0.00 N ATOM 368 CA ALA A 29 -15.913 3.279 0.028 1.00 0.00 C ATOM 369 C ALA A 29 -16.345 3.336 -1.436 1.00 0.00 C ATOM 370 O ALA A 29 -17.434 3.812 -1.753 1.00 0.00 O ATOM 371 CB ALA A 29 -14.835 4.315 0.313 1.00 0.00 C ATOM 0 H ALA A 29 -14.428 1.841 0.363 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.783 3.508 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.202 5.306 0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.583 4.296 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.946 4.086 -0.275 1.00 0.00 H new ATOM 377 N ALA A 30 -15.490 2.824 -2.315 1.00 0.00 N ATOM 378 CA ALA A 30 -15.724 2.889 -3.756 1.00 0.00 C ATOM 379 C ALA A 30 -16.984 2.127 -4.162 1.00 0.00 C ATOM 380 O ALA A 30 -17.824 2.649 -4.896 1.00 0.00 O ATOM 381 CB ALA A 30 -14.515 2.344 -4.502 1.00 0.00 C ATOM 0 H ALA A 30 -14.622 2.356 -2.054 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.875 3.935 -4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.696 2.395 -5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.636 2.938 -4.254 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.346 1.307 -4.212 1.00 0.00 H new ATOM 387 N ALA A 31 -17.120 0.903 -3.667 1.00 0.00 N ATOM 388 CA ALA A 31 -18.257 0.054 -4.015 1.00 0.00 C ATOM 389 C ALA A 31 -19.547 0.570 -3.385 1.00 0.00 C ATOM 390 O ALA A 31 -20.645 0.202 -3.800 1.00 0.00 O ATOM 391 CB ALA A 31 -17.999 -1.384 -3.589 1.00 0.00 C ATOM 0 H ALA A 31 -16.457 0.474 -3.022 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.376 0.084 -5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -18.856 -2.002 -3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.109 -1.759 -4.095 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -17.846 -1.422 -2.510 1.00 0.00 H new ATOM 397 N ALA A 32 -19.410 1.419 -2.375 1.00 0.00 N ATOM 398 CA ALA A 32 -20.564 2.031 -1.731 1.00 0.00 C ATOM 399 C ALA A 32 -21.043 3.234 -2.537 1.00 0.00 C ATOM 400 O ALA A 32 -22.162 3.721 -2.357 1.00 0.00 O ATOM 401 CB ALA A 32 -20.224 2.441 -0.305 1.00 0.00 C ATOM 0 H ALA A 32 -18.511 1.699 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.370 1.298 -1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -21.098 2.896 0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -19.926 1.561 0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.404 3.159 -0.319 1.00 0.00 H new ATOM 407 N ALA A 33 -20.183 3.712 -3.423 1.00 0.00 N ATOM 408 CA ALA A 33 -20.508 4.840 -4.276 1.00 0.00 C ATOM 409 C ALA A 33 -20.906 4.365 -5.665 1.00 0.00 C ATOM 410 O ALA A 33 -21.991 4.677 -6.151 1.00 0.00 O ATOM 411 CB ALA A 33 -19.331 5.795 -4.361 1.00 0.00 C ATOM 0 H ALA A 33 -19.248 3.331 -3.569 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.355 5.369 -3.838 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -19.590 6.636 -5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.088 6.162 -3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -18.468 5.273 -4.776 1.00 0.00 H new ATOM 417 N ALA A 34 -20.027 3.597 -6.294 1.00 0.00 N ATOM 418 CA ALA A 34 -20.279 3.089 -7.633 1.00 0.00 C ATOM 419 C ALA A 34 -21.061 1.783 -7.569 1.00 0.00 C ATOM 420 O ALA A 34 -20.511 0.703 -7.790 1.00 0.00 O ATOM 421 CB ALA A 34 -18.968 2.897 -8.382 1.00 0.00 C ATOM 0 H ALA A 34 -19.132 3.312 -5.897 1.00 0.00 H new ATOM 0 HA ALA A 34 -20.880 3.819 -8.175 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -19.173 2.516 -9.383 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -18.448 3.852 -8.457 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -18.342 2.185 -7.844 1.00 0.00 H new ATOM 427 N ALA A 35 -22.341 1.890 -7.255 1.00 0.00 N ATOM 428 CA ALA A 35 -23.207 0.731 -7.157 1.00 0.00 C ATOM 429 C ALA A 35 -24.528 1.015 -7.847 1.00 0.00 C ATOM 430 O ALA A 35 -25.380 0.109 -7.906 1.00 0.00 O ATOM 431 CB ALA A 35 -23.430 0.355 -5.697 1.00 0.00 C ATOM 432 OXT ALA A 35 -24.714 2.157 -8.324 1.00 0.00 O ATOM 0 H ALA A 35 -22.805 2.777 -7.062 1.00 0.00 H new ATOM 0 HA ALA A 35 -22.728 -0.113 -7.654 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -24.082 -0.517 -5.641 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -22.473 0.122 -5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.895 1.190 -5.173 1.00 0.00 H new TER 438 ALA A 35