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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0618 USER MOD Single : A 3 MET CE :methyl -169:sc= 0 (180deg=-0.11) USER MOD Single : A 4 ASN : amide:sc= -1.03 K(o=-1,f=-3.6!) USER MOD Single : A 12 LYS NZ :NH3+ -149:sc= 1.21 (180deg=-0.524) USER MOD Single : A 13 THR OG1 : rot -98:sc= 1.39 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 89:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.887 -21.328 3.207 1.00 0.00 N ATOM 2 CA GLY A 1 17.109 -20.137 2.358 1.00 0.00 C ATOM 3 C GLY A 1 16.118 -19.038 2.664 1.00 0.00 C ATOM 4 O GLY A 1 14.924 -19.189 2.419 1.00 0.00 O ATOM 0 H1 GLY A 1 17.586 -22.060 2.968 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.990 -21.065 4.208 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.929 -21.698 3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.122 -19.766 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.027 -20.418 1.308 1.00 0.00 H new ATOM 10 N SER A 2 16.609 -17.934 3.203 1.00 0.00 N ATOM 11 CA SER A 2 15.759 -16.804 3.557 1.00 0.00 C ATOM 12 C SER A 2 15.339 -16.019 2.312 1.00 0.00 C ATOM 13 O SER A 2 14.476 -15.143 2.371 1.00 0.00 O ATOM 14 CB SER A 2 16.503 -15.903 4.544 1.00 0.00 C ATOM 15 OG SER A 2 17.598 -16.602 5.122 1.00 0.00 O ATOM 0 H SER A 2 17.599 -17.794 3.407 1.00 0.00 H new ATOM 0 HA SER A 2 14.849 -17.178 4.027 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.862 -15.010 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.822 -15.569 5.327 1.00 0.00 H new ATOM 0 HG SER A 2 18.067 -16.014 5.750 1.00 0.00 H new ATOM 21 N MET A 3 15.955 -16.345 1.182 1.00 0.00 N ATOM 22 CA MET A 3 15.606 -15.722 -0.089 1.00 0.00 C ATOM 23 C MET A 3 14.590 -16.580 -0.840 1.00 0.00 C ATOM 24 O MET A 3 14.329 -16.368 -2.026 1.00 0.00 O ATOM 25 CB MET A 3 16.863 -15.538 -0.943 1.00 0.00 C ATOM 26 CG MET A 3 16.898 -14.229 -1.714 1.00 0.00 C ATOM 27 SD MET A 3 17.998 -14.300 -3.146 1.00 0.00 S ATOM 28 CE MET A 3 19.548 -14.740 -2.361 1.00 0.00 C ATOM 0 H MET A 3 16.700 -17.039 1.120 1.00 0.00 H new ATOM 0 HA MET A 3 15.162 -14.747 0.111 1.00 0.00 H new ATOM 0 HB2 MET A 3 17.740 -15.592 -0.298 1.00 0.00 H new ATOM 0 HB3 MET A 3 16.935 -16.366 -1.648 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.890 -13.979 -2.046 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.223 -13.428 -1.050 1.00 0.00 H new ATOM 0 HE1 MET A 3 20.362 -14.632 -3.077 1.00 0.00 H new ATOM 0 HE2 MET A 3 19.724 -14.083 -1.510 1.00 0.00 H new ATOM 0 HE3 MET A 3 19.502 -15.774 -2.018 1.00 0.00 H new ATOM 38 N ASN A 4 14.017 -17.546 -0.134 1.00 0.00 N ATOM 39 CA ASN A 4 13.081 -18.493 -0.729 1.00 0.00 C ATOM 40 C ASN A 4 11.741 -17.836 -1.018 1.00 0.00 C ATOM 41 O ASN A 4 11.333 -16.900 -0.328 1.00 0.00 O ATOM 42 CB ASN A 4 12.872 -19.683 0.206 1.00 0.00 C ATOM 43 CG ASN A 4 12.908 -21.018 -0.513 1.00 0.00 C ATOM 44 OD1 ASN A 4 12.527 -21.121 -1.677 1.00 0.00 O ATOM 45 ND2 ASN A 4 13.362 -22.053 0.180 1.00 0.00 N ATOM 0 H ASN A 4 14.186 -17.695 0.861 1.00 0.00 H new ATOM 0 HA ASN A 4 13.508 -18.837 -1.671 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.642 -19.671 0.977 1.00 0.00 H new ATOM 0 HB3 ASN A 4 11.913 -19.576 0.712 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.404 -22.976 -0.251 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.669 -21.926 1.144 1.00 0.00 H new ATOM 52 N ALA A 5 11.064 -18.340 -2.039 1.00 0.00 N ATOM 53 CA ALA A 5 9.737 -17.859 -2.407 1.00 0.00 C ATOM 54 C ALA A 5 8.714 -18.066 -1.278 1.00 0.00 C ATOM 55 O ALA A 5 7.962 -17.141 -0.964 1.00 0.00 O ATOM 56 CB ALA A 5 9.260 -18.523 -3.696 1.00 0.00 C ATOM 0 H ALA A 5 11.415 -19.090 -2.634 1.00 0.00 H new ATOM 0 HA ALA A 5 9.818 -16.785 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.268 -18.150 -3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.955 -18.291 -4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.216 -19.603 -3.554 1.00 0.00 H new ATOM 62 N PRO A 6 8.645 -19.268 -0.654 1.00 0.00 N ATOM 63 CA PRO A 6 7.747 -19.509 0.487 1.00 0.00 C ATOM 64 C PRO A 6 7.948 -18.503 1.619 1.00 0.00 C ATOM 65 O PRO A 6 6.987 -18.067 2.256 1.00 0.00 O ATOM 66 CB PRO A 6 8.133 -20.912 0.955 1.00 0.00 C ATOM 67 CG PRO A 6 8.689 -21.574 -0.251 1.00 0.00 C ATOM 68 CD PRO A 6 9.385 -20.494 -1.023 1.00 0.00 C ATOM 0 HA PRO A 6 6.700 -19.408 0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.868 -20.873 1.759 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.268 -21.453 1.340 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.383 -22.368 0.023 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.899 -22.033 -0.845 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.438 -20.423 -0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.344 -20.679 -2.096 1.00 0.00 H new ATOM 76 N ALA A 7 9.199 -18.127 1.853 1.00 0.00 N ATOM 77 CA ALA A 7 9.531 -17.151 2.887 1.00 0.00 C ATOM 78 C ALA A 7 8.945 -15.790 2.542 1.00 0.00 C ATOM 79 O ALA A 7 8.501 -15.040 3.409 1.00 0.00 O ATOM 80 CB ALA A 7 11.041 -17.049 3.053 1.00 0.00 C ATOM 0 H ALA A 7 10.004 -18.484 1.339 1.00 0.00 H new ATOM 0 HA ALA A 7 9.098 -17.486 3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.273 -16.318 3.827 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.442 -18.021 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.490 -16.735 2.111 1.00 0.00 H new ATOM 86 N ARG A 8 8.922 -15.506 1.253 1.00 0.00 N ATOM 87 CA ARG A 8 8.399 -14.245 0.738 1.00 0.00 C ATOM 88 C ARG A 8 6.881 -14.176 0.895 1.00 0.00 C ATOM 89 O ARG A 8 6.288 -13.097 0.839 1.00 0.00 O ATOM 90 CB ARG A 8 8.769 -14.081 -0.736 1.00 0.00 C ATOM 91 CG ARG A 8 10.236 -13.765 -0.978 1.00 0.00 C ATOM 92 CD ARG A 8 10.428 -13.081 -2.320 1.00 0.00 C ATOM 93 NE ARG A 8 11.676 -13.472 -2.975 1.00 0.00 N ATOM 94 CZ ARG A 8 12.678 -12.627 -3.217 1.00 0.00 C ATOM 95 NH1 ARG A 8 12.607 -11.371 -2.794 1.00 0.00 N ATOM 96 NH2 ARG A 8 13.757 -13.046 -3.869 1.00 0.00 N ATOM 0 H ARG A 8 9.264 -16.140 0.530 1.00 0.00 H new ATOM 0 HA ARG A 8 8.846 -13.436 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.514 -14.998 -1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.162 -13.284 -1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.610 -13.123 -0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.820 -14.685 -0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.588 -13.324 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.419 -12.000 -2.178 1.00 0.00 H new ATOM 0 HE ARG A 8 11.786 -14.445 -3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.785 -11.051 -2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.375 -10.726 -2.980 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.818 -14.014 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.524 -12.400 -4.054 1.00 0.00 H new ATOM 110 N ALA A 9 6.258 -15.328 1.106 1.00 0.00 N ATOM 111 CA ALA A 9 4.808 -15.404 1.242 1.00 0.00 C ATOM 112 C ALA A 9 4.350 -14.825 2.575 1.00 0.00 C ATOM 113 O ALA A 9 3.178 -14.492 2.748 1.00 0.00 O ATOM 114 CB ALA A 9 4.337 -16.842 1.098 1.00 0.00 C ATOM 0 H ALA A 9 6.735 -16.226 1.187 1.00 0.00 H new ATOM 0 HA ALA A 9 4.363 -14.808 0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.253 -16.882 1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.622 -17.222 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.798 -17.455 1.872 1.00 0.00 H new ATOM 120 N ALA A 10 5.283 -14.696 3.510 1.00 0.00 N ATOM 121 CA ALA A 10 4.984 -14.110 4.810 1.00 0.00 C ATOM 122 C ALA A 10 5.205 -12.600 4.784 1.00 0.00 C ATOM 123 O ALA A 10 4.912 -11.899 5.752 1.00 0.00 O ATOM 124 CB ALA A 10 5.837 -14.755 5.894 1.00 0.00 C ATOM 0 H ALA A 10 6.253 -14.989 3.392 1.00 0.00 H new ATOM 0 HA ALA A 10 3.935 -14.299 5.038 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.601 -14.305 6.858 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.630 -15.824 5.932 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.892 -14.597 5.669 1.00 0.00 H new ATOM 130 N ALA A 11 5.726 -12.108 3.666 1.00 0.00 N ATOM 131 CA ALA A 11 5.988 -10.686 3.507 1.00 0.00 C ATOM 132 C ALA A 11 5.056 -10.070 2.470 1.00 0.00 C ATOM 133 O ALA A 11 4.504 -8.990 2.679 1.00 0.00 O ATOM 134 CB ALA A 11 7.440 -10.460 3.122 1.00 0.00 C ATOM 0 H ALA A 11 5.975 -12.676 2.856 1.00 0.00 H new ATOM 0 HA ALA A 11 5.798 -10.195 4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.624 -9.392 3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.089 -10.857 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.650 -10.969 2.181 1.00 0.00 H new ATOM 140 N LYS A 12 4.875 -10.776 1.358 1.00 0.00 N ATOM 141 CA LYS A 12 4.033 -10.301 0.266 1.00 0.00 C ATOM 142 C LYS A 12 2.587 -10.119 0.714 1.00 0.00 C ATOM 143 O LYS A 12 1.875 -9.265 0.201 1.00 0.00 O ATOM 144 CB LYS A 12 4.088 -11.274 -0.903 1.00 0.00 C ATOM 145 CG LYS A 12 3.695 -10.638 -2.220 1.00 0.00 C ATOM 146 CD LYS A 12 3.043 -11.641 -3.147 1.00 0.00 C ATOM 147 CE LYS A 12 1.987 -10.989 -4.023 1.00 0.00 C ATOM 148 NZ LYS A 12 0.664 -11.657 -3.894 1.00 0.00 N ATOM 0 H LYS A 12 5.304 -11.686 1.189 1.00 0.00 H new ATOM 0 HA LYS A 12 4.417 -9.331 -0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.098 -11.676 -0.987 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.426 -12.115 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.009 -9.811 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.579 -10.218 -2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.803 -12.104 -3.776 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.588 -12.438 -2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.890 -9.938 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.309 -11.021 -5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.149 -11.583 -4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.803 -12.660 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.114 -11.196 -3.141 1.00 0.00 H new ATOM 162 N THR A 13 2.177 -10.912 1.691 1.00 0.00 N ATOM 163 CA THR A 13 0.817 -10.894 2.201 1.00 0.00 C ATOM 164 C THR A 13 0.495 -9.565 2.867 1.00 0.00 C ATOM 165 O THR A 13 -0.655 -9.130 2.885 1.00 0.00 O ATOM 166 CB THR A 13 0.636 -12.019 3.222 1.00 0.00 C ATOM 167 OG1 THR A 13 1.915 -12.373 3.765 1.00 0.00 O ATOM 168 CG2 THR A 13 0.003 -13.235 2.572 1.00 0.00 C ATOM 0 H THR A 13 2.782 -11.590 2.154 1.00 0.00 H new ATOM 0 HA THR A 13 0.140 -11.035 1.359 1.00 0.00 H new ATOM 0 HB THR A 13 -0.022 -11.671 4.018 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.259 -13.165 3.302 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.117 -14.024 3.315 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.973 -12.965 2.168 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.644 -13.591 1.765 1.00 0.00 H new ATOM 176 N ALA A 14 1.520 -8.925 3.408 1.00 0.00 N ATOM 177 CA ALA A 14 1.357 -7.632 4.056 1.00 0.00 C ATOM 178 C ALA A 14 0.954 -6.583 3.029 1.00 0.00 C ATOM 179 O ALA A 14 -0.071 -5.918 3.175 1.00 0.00 O ATOM 180 CB ALA A 14 2.641 -7.231 4.768 1.00 0.00 C ATOM 0 H ALA A 14 2.476 -9.281 3.411 1.00 0.00 H new ATOM 0 HA ALA A 14 0.566 -7.705 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.504 -6.262 5.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.887 -7.978 5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.453 -7.165 4.044 1.00 0.00 H new ATOM 186 N ALA A 15 1.750 -6.469 1.974 1.00 0.00 N ATOM 187 CA ALA A 15 1.458 -5.541 0.890 1.00 0.00 C ATOM 188 C ALA A 15 0.216 -5.989 0.128 1.00 0.00 C ATOM 189 O ALA A 15 -0.525 -5.170 -0.417 1.00 0.00 O ATOM 190 CB ALA A 15 2.649 -5.434 -0.050 1.00 0.00 C ATOM 0 H ALA A 15 2.605 -7.010 1.846 1.00 0.00 H new ATOM 0 HA ALA A 15 1.265 -4.557 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.416 -4.737 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.517 -5.073 0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.869 -6.415 -0.472 1.00 0.00 H new ATOM 196 N ASP A 16 -0.011 -7.297 0.118 1.00 0.00 N ATOM 197 CA ASP A 16 -1.173 -7.879 -0.536 1.00 0.00 C ATOM 198 C ASP A 16 -2.448 -7.405 0.145 1.00 0.00 C ATOM 199 O ASP A 16 -3.394 -6.957 -0.508 1.00 0.00 O ATOM 200 CB ASP A 16 -1.105 -9.406 -0.480 1.00 0.00 C ATOM 201 CG ASP A 16 -1.832 -10.056 -1.637 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.216 -10.237 -2.708 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.024 -10.391 -1.476 1.00 0.00 O ATOM 0 H ASP A 16 0.603 -7.980 0.561 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.179 -7.559 -1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.062 -9.721 -0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.537 -9.753 0.459 1.00 0.00 H new ATOM 208 N ALA A 17 -2.458 -7.509 1.468 1.00 0.00 N ATOM 209 CA ALA A 17 -3.597 -7.081 2.264 1.00 0.00 C ATOM 210 C ALA A 17 -3.761 -5.568 2.207 1.00 0.00 C ATOM 211 O ALA A 17 -4.879 -5.059 2.185 1.00 0.00 O ATOM 212 CB ALA A 17 -3.444 -7.551 3.700 1.00 0.00 C ATOM 0 H ALA A 17 -1.684 -7.889 2.013 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.497 -7.533 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.304 -7.223 4.284 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.384 -8.639 3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.534 -7.129 4.126 1.00 0.00 H new ATOM 218 N LEU A 18 -2.641 -4.861 2.164 1.00 0.00 N ATOM 219 CA LEU A 18 -2.656 -3.409 2.092 1.00 0.00 C ATOM 220 C LEU A 18 -3.248 -2.942 0.771 1.00 0.00 C ATOM 221 O LEU A 18 -4.035 -1.997 0.735 1.00 0.00 O ATOM 222 CB LEU A 18 -1.244 -2.853 2.262 1.00 0.00 C ATOM 223 CG LEU A 18 -0.676 -2.952 3.677 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.667 -2.247 3.755 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.651 -2.360 4.686 1.00 0.00 C ATOM 0 H LEU A 18 -1.708 -5.272 2.178 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.281 -3.034 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.577 -3.382 1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.243 -1.806 1.959 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.530 -4.004 3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.061 -2.325 4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.364 -2.713 3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.542 -1.196 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.230 -2.439 5.688 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.828 -1.311 4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.594 -2.906 4.644 1.00 0.00 H new ATOM 237 N ALA A 19 -2.872 -3.611 -0.312 1.00 0.00 N ATOM 238 CA ALA A 19 -3.413 -3.299 -1.628 1.00 0.00 C ATOM 239 C ALA A 19 -4.933 -3.412 -1.624 1.00 0.00 C ATOM 240 O ALA A 19 -5.631 -2.590 -2.220 1.00 0.00 O ATOM 241 CB ALA A 19 -2.814 -4.218 -2.678 1.00 0.00 C ATOM 0 H ALA A 19 -2.194 -4.373 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.147 -2.271 -1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.228 -3.972 -3.656 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.732 -4.089 -2.700 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.051 -5.253 -2.433 1.00 0.00 H new ATOM 247 N ALA A 20 -5.436 -4.430 -0.940 1.00 0.00 N ATOM 248 CA ALA A 20 -6.870 -4.621 -0.800 1.00 0.00 C ATOM 249 C ALA A 20 -7.471 -3.571 0.129 1.00 0.00 C ATOM 250 O ALA A 20 -8.474 -2.940 -0.202 1.00 0.00 O ATOM 251 CB ALA A 20 -7.170 -6.019 -0.283 1.00 0.00 C ATOM 0 H ALA A 20 -4.869 -5.138 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.326 -4.506 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.248 -6.147 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.780 -6.757 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.697 -6.157 0.689 1.00 0.00 H new ATOM 257 N ALA A 21 -6.839 -3.375 1.282 1.00 0.00 N ATOM 258 CA ALA A 21 -7.325 -2.435 2.289 1.00 0.00 C ATOM 259 C ALA A 21 -7.385 -1.012 1.744 1.00 0.00 C ATOM 260 O ALA A 21 -8.337 -0.279 2.012 1.00 0.00 O ATOM 261 CB ALA A 21 -6.447 -2.487 3.531 1.00 0.00 C ATOM 0 H ALA A 21 -5.981 -3.859 1.545 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.339 -2.733 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.822 -1.781 4.272 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.465 -3.494 3.948 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.424 -2.223 3.264 1.00 0.00 H new ATOM 267 N LYS A 22 -6.378 -0.631 0.967 1.00 0.00 N ATOM 268 CA LYS A 22 -6.318 0.707 0.402 1.00 0.00 C ATOM 269 C LYS A 22 -7.373 0.886 -0.679 1.00 0.00 C ATOM 270 O LYS A 22 -7.992 1.942 -0.784 1.00 0.00 O ATOM 271 CB LYS A 22 -4.933 0.984 -0.181 1.00 0.00 C ATOM 272 CG LYS A 22 -4.086 1.910 0.673 1.00 0.00 C ATOM 273 CD LYS A 22 -3.087 1.123 1.501 1.00 0.00 C ATOM 274 CE LYS A 22 -1.746 1.019 0.798 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.772 2.005 1.327 1.00 0.00 N ATOM 0 H LYS A 22 -5.593 -1.231 0.715 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.514 1.417 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.406 0.038 -0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.047 1.421 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.557 2.618 0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.730 2.494 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.955 1.605 2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.478 0.124 1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.348 0.012 0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.882 1.180 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.132 1.904 0.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.141 2.967 1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.623 1.836 2.342 1.00 0.00 H new ATOM 289 N LYS A 23 -7.588 -0.161 -1.467 1.00 0.00 N ATOM 290 CA LYS A 23 -8.532 -0.103 -2.570 1.00 0.00 C ATOM 291 C LYS A 23 -9.953 -0.023 -2.043 1.00 0.00 C ATOM 292 O LYS A 23 -10.789 0.691 -2.588 1.00 0.00 O ATOM 293 CB LYS A 23 -8.372 -1.319 -3.476 1.00 0.00 C ATOM 294 CG LYS A 23 -8.808 -1.054 -4.899 1.00 0.00 C ATOM 295 CD LYS A 23 -8.711 -2.301 -5.757 1.00 0.00 C ATOM 296 CE LYS A 23 -9.864 -2.380 -6.739 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.919 -3.322 -6.279 1.00 0.00 N ATOM 0 H LYS A 23 -7.119 -1.061 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.325 0.793 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.328 -1.633 -3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.954 -2.147 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.835 -0.689 -4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.188 -0.267 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.766 -2.300 -6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.711 -3.185 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.296 -1.388 -6.873 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.491 -2.699 -7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.690 -3.348 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.513 -4.274 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.293 -3.004 -5.362 1.00 0.00 H new ATOM 311 N THR A 24 -10.215 -0.766 -0.984 1.00 0.00 N ATOM 312 CA THR A 24 -11.489 -0.722 -0.319 1.00 0.00 C ATOM 313 C THR A 24 -11.742 0.646 0.312 1.00 0.00 C ATOM 314 O THR A 24 -12.826 1.210 0.176 1.00 0.00 O ATOM 315 CB THR A 24 -11.551 -1.805 0.751 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.052 -3.044 0.226 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.963 -1.985 1.212 1.00 0.00 C ATOM 0 H THR A 24 -9.547 -1.414 -0.567 1.00 0.00 H new ATOM 0 HA THR A 24 -12.265 -0.898 -1.064 1.00 0.00 H new ATOM 0 HB THR A 24 -10.933 -1.502 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.084 -3.095 0.372 1.00 0.00 H new ATOM 0 HG21 THR A 24 -13.000 -2.761 1.977 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.332 -1.048 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.587 -2.278 0.368 1.00 0.00 H new ATOM 325 N ALA A 25 -10.733 1.183 0.995 1.00 0.00 N ATOM 326 CA ALA A 25 -10.834 2.520 1.567 1.00 0.00 C ATOM 327 C ALA A 25 -11.062 3.549 0.466 1.00 0.00 C ATOM 328 O ALA A 25 -11.813 4.506 0.636 1.00 0.00 O ATOM 329 CB ALA A 25 -9.580 2.855 2.359 1.00 0.00 C ATOM 0 H ALA A 25 -9.843 0.715 1.164 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.686 2.545 2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.672 3.857 2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.456 2.133 3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.712 2.816 1.700 1.00 0.00 H new ATOM 335 N ALA A 26 -10.407 3.332 -0.665 1.00 0.00 N ATOM 336 CA ALA A 26 -10.559 4.199 -1.827 1.00 0.00 C ATOM 337 C ALA A 26 -11.962 4.080 -2.405 1.00 0.00 C ATOM 338 O ALA A 26 -12.579 5.075 -2.786 1.00 0.00 O ATOM 339 CB ALA A 26 -9.520 3.859 -2.881 1.00 0.00 C ATOM 0 H ALA A 26 -9.759 2.556 -0.804 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.406 5.230 -1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.647 4.515 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.522 3.995 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.644 2.822 -3.193 1.00 0.00 H new ATOM 345 N ASP A 27 -12.453 2.851 -2.467 1.00 0.00 N ATOM 346 CA ASP A 27 -13.805 2.574 -2.934 1.00 0.00 C ATOM 347 C ASP A 27 -14.826 3.300 -2.070 1.00 0.00 C ATOM 348 O ASP A 27 -15.715 3.984 -2.578 1.00 0.00 O ATOM 349 CB ASP A 27 -14.071 1.069 -2.900 1.00 0.00 C ATOM 350 CG ASP A 27 -15.116 0.636 -3.907 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.041 1.074 -5.073 1.00 0.00 O ATOM 352 OD2 ASP A 27 -16.005 -0.160 -3.538 1.00 0.00 O ATOM 0 H ASP A 27 -11.928 2.019 -2.196 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.899 2.931 -3.959 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.141 0.536 -3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.397 0.785 -1.900 1.00 0.00 H new ATOM 357 N ALA A 28 -14.683 3.164 -0.757 1.00 0.00 N ATOM 358 CA ALA A 28 -15.570 3.835 0.183 1.00 0.00 C ATOM 359 C ALA A 28 -15.421 5.350 0.098 1.00 0.00 C ATOM 360 O ALA A 28 -16.378 6.086 0.312 1.00 0.00 O ATOM 361 CB ALA A 28 -15.297 3.353 1.600 1.00 0.00 C ATOM 0 H ALA A 28 -13.959 2.594 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.597 3.585 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.967 3.862 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.465 2.278 1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.263 3.573 1.866 1.00 0.00 H new ATOM 367 N ALA A 29 -14.210 5.806 -0.211 1.00 0.00 N ATOM 368 CA ALA A 29 -13.940 7.229 -0.376 1.00 0.00 C ATOM 369 C ALA A 29 -14.674 7.785 -1.591 1.00 0.00 C ATOM 370 O ALA A 29 -15.179 8.905 -1.562 1.00 0.00 O ATOM 371 CB ALA A 29 -12.442 7.475 -0.493 1.00 0.00 C ATOM 0 H ALA A 29 -13.397 5.206 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.308 7.751 0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.257 8.542 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.944 7.122 0.410 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.051 6.937 -1.357 1.00 0.00 H new ATOM 377 N ALA A 30 -14.742 6.991 -2.651 1.00 0.00 N ATOM 378 CA ALA A 30 -15.456 7.385 -3.855 1.00 0.00 C ATOM 379 C ALA A 30 -16.951 7.450 -3.575 1.00 0.00 C ATOM 380 O ALA A 30 -17.653 8.341 -4.059 1.00 0.00 O ATOM 381 CB ALA A 30 -15.168 6.409 -4.985 1.00 0.00 C ATOM 0 H ALA A 30 -14.310 6.068 -2.700 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.113 8.374 -4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.710 6.718 -5.879 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.098 6.400 -5.194 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.489 5.409 -4.693 1.00 0.00 H new ATOM 387 N ALA A 31 -17.422 6.516 -2.761 1.00 0.00 N ATOM 388 CA ALA A 31 -18.826 6.453 -2.388 1.00 0.00 C ATOM 389 C ALA A 31 -19.107 7.295 -1.144 1.00 0.00 C ATOM 390 O ALA A 31 -20.138 7.126 -0.488 1.00 0.00 O ATOM 391 CB ALA A 31 -19.245 5.010 -2.157 1.00 0.00 C ATOM 0 H ALA A 31 -16.845 5.786 -2.343 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.412 6.864 -3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.298 4.977 -1.878 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.093 4.436 -3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.644 4.581 -1.355 1.00 0.00 H new ATOM 397 N ALA A 32 -18.195 8.205 -0.829 1.00 0.00 N ATOM 398 CA ALA A 32 -18.332 9.039 0.358 1.00 0.00 C ATOM 399 C ALA A 32 -18.894 10.410 0.017 1.00 0.00 C ATOM 400 O ALA A 32 -18.596 11.403 0.678 1.00 0.00 O ATOM 401 CB ALA A 32 -17.002 9.178 1.081 1.00 0.00 C ATOM 0 H ALA A 32 -17.354 8.384 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 32 -19.039 8.543 1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -17.131 9.805 1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -16.648 8.193 1.385 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -16.272 9.636 0.414 1.00 0.00 H new ATOM 407 N ALA A 33 -19.706 10.457 -1.022 1.00 0.00 N ATOM 408 CA ALA A 33 -20.409 11.677 -1.385 1.00 0.00 C ATOM 409 C ALA A 33 -21.821 11.623 -0.827 1.00 0.00 C ATOM 410 O ALA A 33 -22.351 12.615 -0.327 1.00 0.00 O ATOM 411 CB ALA A 33 -20.434 11.861 -2.894 1.00 0.00 C ATOM 0 H ALA A 33 -19.897 9.663 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.884 12.532 -0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.965 12.780 -3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.413 11.921 -3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.942 11.014 -3.355 1.00 0.00 H new ATOM 417 N ALA A 34 -22.417 10.442 -0.908 1.00 0.00 N ATOM 418 CA ALA A 34 -23.729 10.199 -0.336 1.00 0.00 C ATOM 419 C ALA A 34 -23.656 9.045 0.655 1.00 0.00 C ATOM 420 O ALA A 34 -24.084 7.928 0.359 1.00 0.00 O ATOM 421 CB ALA A 34 -24.743 9.900 -1.431 1.00 0.00 C ATOM 0 H ALA A 34 -22.006 9.631 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 34 -24.054 11.096 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.720 9.721 -0.983 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.806 10.750 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.430 9.015 -1.985 1.00 0.00 H new ATOM 427 N ALA A 35 -23.093 9.313 1.821 1.00 0.00 N ATOM 428 CA ALA A 35 -22.914 8.288 2.836 1.00 0.00 C ATOM 429 C ALA A 35 -23.457 8.763 4.174 1.00 0.00 C ATOM 430 O ALA A 35 -24.188 7.991 4.829 1.00 0.00 O ATOM 431 CB ALA A 35 -21.441 7.920 2.959 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.158 9.914 4.558 1.00 0.00 O ATOM 0 H ALA A 35 -22.751 10.236 2.089 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.471 7.400 2.536 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -21.321 7.151 3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -21.079 7.542 2.003 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -20.868 8.803 3.240 1.00 0.00 H new TER 438 ALA A 35