USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 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= 0.0168 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.107 K(o=-0.11,f=-6.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.154 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= 0.0145 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.401 3.147 14.288 1.00 0.00 N ATOM 2 CA GLY A 1 10.888 2.558 13.021 1.00 0.00 C ATOM 3 C GLY A 1 12.024 1.581 13.245 1.00 0.00 C ATOM 4 O GLY A 1 13.086 1.958 13.740 1.00 0.00 O ATOM 0 H1 GLY A 1 9.624 3.809 14.087 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.058 2.390 14.913 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.178 3.656 14.755 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.066 2.048 12.519 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.222 3.355 12.356 1.00 0.00 H new ATOM 10 N SER A 2 11.796 0.325 12.890 1.00 0.00 N ATOM 11 CA SER A 2 12.810 -0.711 13.032 1.00 0.00 C ATOM 12 C SER A 2 13.801 -0.648 11.872 1.00 0.00 C ATOM 13 O SER A 2 13.446 -0.250 10.763 1.00 0.00 O ATOM 14 CB SER A 2 12.137 -2.083 13.098 1.00 0.00 C ATOM 15 OG SER A 2 10.812 -1.964 13.600 1.00 0.00 O ATOM 0 H SER A 2 10.913 -0.003 12.499 1.00 0.00 H new ATOM 0 HA SER A 2 13.363 -0.547 13.957 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.117 -2.533 12.105 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.716 -2.748 13.738 1.00 0.00 H new ATOM 0 HG SER A 2 10.394 -2.850 13.634 1.00 0.00 H new ATOM 21 N MET A 3 15.043 -1.028 12.131 1.00 0.00 N ATOM 22 CA MET A 3 16.091 -0.934 11.122 1.00 0.00 C ATOM 23 C MET A 3 16.868 -2.240 11.024 1.00 0.00 C ATOM 24 O MET A 3 18.052 -2.251 10.674 1.00 0.00 O ATOM 25 CB MET A 3 17.042 0.219 11.442 1.00 0.00 C ATOM 26 CG MET A 3 17.146 1.248 10.328 1.00 0.00 C ATOM 27 SD MET A 3 17.500 0.502 8.724 1.00 0.00 S ATOM 28 CE MET A 3 17.803 1.971 7.748 1.00 0.00 C ATOM 0 H MET A 3 15.351 -1.403 13.028 1.00 0.00 H new ATOM 0 HA MET A 3 15.616 -0.741 10.160 1.00 0.00 H new ATOM 0 HB2 MET A 3 16.706 0.714 12.353 1.00 0.00 H new ATOM 0 HB3 MET A 3 18.034 -0.185 11.646 1.00 0.00 H new ATOM 0 HG2 MET A 3 16.212 1.807 10.266 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.930 1.964 10.572 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.038 1.685 6.723 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.914 2.602 7.754 1.00 0.00 H new ATOM 0 HE3 MET A 3 18.642 2.523 8.172 1.00 0.00 H new ATOM 38 N ASN A 4 16.200 -3.336 11.335 1.00 0.00 N ATOM 39 CA ASN A 4 16.806 -4.653 11.254 1.00 0.00 C ATOM 40 C ASN A 4 16.580 -5.250 9.870 1.00 0.00 C ATOM 41 O ASN A 4 15.617 -4.903 9.183 1.00 0.00 O ATOM 42 CB ASN A 4 16.253 -5.587 12.343 1.00 0.00 C ATOM 43 CG ASN A 4 14.733 -5.594 12.436 1.00 0.00 C ATOM 44 OD1 ASN A 4 14.073 -4.576 12.237 1.00 0.00 O ATOM 45 ND2 ASN A 4 14.168 -6.743 12.765 1.00 0.00 N ATOM 0 H ASN A 4 15.229 -3.339 11.649 1.00 0.00 H new ATOM 0 HA ASN A 4 17.878 -4.546 11.421 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.600 -6.602 12.148 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.665 -5.289 13.307 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.154 -6.804 12.861 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.746 -7.569 12.923 1.00 0.00 H new ATOM 52 N ALA A 5 17.470 -6.151 9.475 1.00 0.00 N ATOM 53 CA ALA A 5 17.456 -6.727 8.131 1.00 0.00 C ATOM 54 C ALA A 5 16.153 -7.477 7.812 1.00 0.00 C ATOM 55 O ALA A 5 15.548 -7.217 6.772 1.00 0.00 O ATOM 56 CB ALA A 5 18.663 -7.633 7.927 1.00 0.00 C ATOM 0 H ALA A 5 18.219 -6.503 10.071 1.00 0.00 H new ATOM 0 HA ALA A 5 17.511 -5.893 7.432 1.00 0.00 H new ATOM 0 HB1 ALA A 5 18.637 -8.053 6.922 1.00 0.00 H new ATOM 0 HB2 ALA A 5 19.578 -7.054 8.055 1.00 0.00 H new ATOM 0 HB3 ALA A 5 18.639 -8.441 8.659 1.00 0.00 H new ATOM 62 N PRO A 6 15.696 -8.414 8.676 1.00 0.00 N ATOM 63 CA PRO A 6 14.461 -9.174 8.429 1.00 0.00 C ATOM 64 C PRO A 6 13.243 -8.273 8.221 1.00 0.00 C ATOM 65 O PRO A 6 12.401 -8.541 7.364 1.00 0.00 O ATOM 66 CB PRO A 6 14.283 -10.025 9.696 1.00 0.00 C ATOM 67 CG PRO A 6 15.202 -9.431 10.708 1.00 0.00 C ATOM 68 CD PRO A 6 16.338 -8.831 9.936 1.00 0.00 C ATOM 0 HA PRO A 6 14.539 -9.763 7.515 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.250 -10.001 10.043 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.531 -11.069 9.505 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.691 -8.673 11.301 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.561 -10.191 11.402 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.782 -7.986 10.462 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.135 -9.554 9.763 1.00 0.00 H new ATOM 76 N ALA A 7 13.162 -7.194 8.992 1.00 0.00 N ATOM 77 CA ALA A 7 12.040 -6.268 8.890 1.00 0.00 C ATOM 78 C ALA A 7 12.096 -5.494 7.582 1.00 0.00 C ATOM 79 O ALA A 7 11.064 -5.175 6.992 1.00 0.00 O ATOM 80 CB ALA A 7 12.025 -5.308 10.066 1.00 0.00 C ATOM 0 H ALA A 7 13.858 -6.939 9.693 1.00 0.00 H new ATOM 0 HA ALA A 7 11.120 -6.853 8.908 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.180 -4.627 9.969 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.932 -5.871 10.994 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.953 -4.736 10.080 1.00 0.00 H new ATOM 86 N ARG A 8 13.306 -5.193 7.132 1.00 0.00 N ATOM 87 CA ARG A 8 13.502 -4.505 5.863 1.00 0.00 C ATOM 88 C ARG A 8 13.237 -5.454 4.697 1.00 0.00 C ATOM 89 O ARG A 8 12.774 -5.036 3.633 1.00 0.00 O ATOM 90 CB ARG A 8 14.920 -3.940 5.771 1.00 0.00 C ATOM 91 CG ARG A 8 14.960 -2.450 5.479 1.00 0.00 C ATOM 92 CD ARG A 8 16.361 -1.990 5.115 1.00 0.00 C ATOM 93 NE ARG A 8 17.199 -1.804 6.300 1.00 0.00 N ATOM 94 CZ ARG A 8 18.288 -2.522 6.563 1.00 0.00 C ATOM 95 NH1 ARG A 8 18.667 -3.499 5.750 1.00 0.00 N ATOM 96 NH2 ARG A 8 18.993 -2.274 7.655 1.00 0.00 N ATOM 0 H ARG A 8 14.169 -5.415 7.628 1.00 0.00 H new ATOM 0 HA ARG A 8 12.795 -3.677 5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.441 -4.133 6.709 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.464 -4.470 4.989 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.277 -2.220 4.661 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.610 -1.898 6.351 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.824 -2.723 4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.303 -1.053 4.561 1.00 0.00 H new ATOM 0 HE ARG A 8 16.932 -1.079 6.966 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.122 -3.706 4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.504 -4.043 5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.701 -1.534 8.293 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.828 -2.823 7.859 1.00 0.00 H new ATOM 110 N ALA A 9 13.531 -6.729 4.910 1.00 0.00 N ATOM 111 CA ALA A 9 13.281 -7.754 3.909 1.00 0.00 C ATOM 112 C ALA A 9 11.786 -8.011 3.769 1.00 0.00 C ATOM 113 O ALA A 9 11.246 -8.031 2.660 1.00 0.00 O ATOM 114 CB ALA A 9 14.009 -9.041 4.275 1.00 0.00 C ATOM 0 H ALA A 9 13.946 -7.079 5.774 1.00 0.00 H new ATOM 0 HA ALA A 9 13.661 -7.400 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.812 -9.799 3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.081 -8.850 4.328 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.656 -9.396 5.243 1.00 0.00 H new ATOM 120 N ALA A 10 11.120 -8.187 4.902 1.00 0.00 N ATOM 121 CA ALA A 10 9.683 -8.435 4.918 1.00 0.00 C ATOM 122 C ALA A 10 8.891 -7.148 4.686 1.00 0.00 C ATOM 123 O ALA A 10 7.662 -7.165 4.609 1.00 0.00 O ATOM 124 CB ALA A 10 9.272 -9.084 6.230 1.00 0.00 C ATOM 0 H ALA A 10 11.553 -8.163 5.825 1.00 0.00 H new ATOM 0 HA ALA A 10 9.453 -9.118 4.100 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.197 -9.263 6.226 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.797 -10.032 6.347 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.527 -8.423 7.058 1.00 0.00 H new ATOM 130 N ALA A 11 9.601 -6.032 4.584 1.00 0.00 N ATOM 131 CA ALA A 11 8.971 -4.746 4.316 1.00 0.00 C ATOM 132 C ALA A 11 8.303 -4.755 2.948 1.00 0.00 C ATOM 133 O ALA A 11 7.286 -4.098 2.741 1.00 0.00 O ATOM 134 CB ALA A 11 9.989 -3.619 4.403 1.00 0.00 C ATOM 0 H ALA A 11 10.615 -5.992 4.683 1.00 0.00 H new ATOM 0 HA ALA A 11 8.207 -4.576 5.074 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.497 -2.668 4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 11 10.423 -3.597 5.403 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.778 -3.784 3.669 1.00 0.00 H new ATOM 140 N LYS A 12 8.879 -5.515 2.020 1.00 0.00 N ATOM 141 CA LYS A 12 8.306 -5.668 0.689 1.00 0.00 C ATOM 142 C LYS A 12 6.943 -6.350 0.778 1.00 0.00 C ATOM 143 O LYS A 12 5.966 -5.901 0.176 1.00 0.00 O ATOM 144 CB LYS A 12 9.249 -6.480 -0.204 1.00 0.00 C ATOM 145 CG LYS A 12 8.741 -6.667 -1.623 1.00 0.00 C ATOM 146 CD LYS A 12 9.829 -7.189 -2.540 1.00 0.00 C ATOM 147 CE LYS A 12 9.523 -6.885 -3.999 1.00 0.00 C ATOM 148 NZ LYS A 12 8.826 -8.017 -4.664 1.00 0.00 N ATOM 0 H LYS A 12 9.744 -6.035 2.168 1.00 0.00 H new ATOM 0 HA LYS A 12 8.174 -4.680 0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.219 -5.984 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.408 -7.460 0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.901 -7.362 -1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.367 -5.717 -2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.784 -6.739 -2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.934 -8.266 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.904 -5.990 -4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.451 -6.669 -4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.635 -7.772 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.427 -8.865 -4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.928 -8.207 -4.175 1.00 0.00 H new ATOM 162 N THR A 13 6.889 -7.431 1.548 1.00 0.00 N ATOM 163 CA THR A 13 5.651 -8.159 1.772 1.00 0.00 C ATOM 164 C THR A 13 4.649 -7.305 2.546 1.00 0.00 C ATOM 165 O THR A 13 3.447 -7.346 2.278 1.00 0.00 O ATOM 166 CB THR A 13 5.933 -9.459 2.544 1.00 0.00 C ATOM 167 OG1 THR A 13 7.354 -9.645 2.650 1.00 0.00 O ATOM 168 CG2 THR A 13 5.306 -10.657 1.848 1.00 0.00 C ATOM 0 H THR A 13 7.698 -7.823 2.030 1.00 0.00 H new ATOM 0 HA THR A 13 5.220 -8.403 0.801 1.00 0.00 H new ATOM 0 HB THR A 13 5.492 -9.378 3.538 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.540 -10.471 3.143 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.522 -11.562 2.416 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.227 -10.517 1.784 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.719 -10.752 0.844 1.00 0.00 H new ATOM 176 N ALA A 14 5.154 -6.523 3.495 1.00 0.00 N ATOM 177 CA ALA A 14 4.320 -5.618 4.271 1.00 0.00 C ATOM 178 C ALA A 14 3.754 -4.516 3.383 1.00 0.00 C ATOM 179 O ALA A 14 2.597 -4.125 3.522 1.00 0.00 O ATOM 180 CB ALA A 14 5.116 -5.021 5.423 1.00 0.00 C ATOM 0 H ALA A 14 6.143 -6.500 3.744 1.00 0.00 H new ATOM 0 HA ALA A 14 3.486 -6.185 4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.479 -4.346 5.994 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.472 -5.821 6.072 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.968 -4.468 5.028 1.00 0.00 H new ATOM 186 N ALA A 15 4.578 -4.016 2.466 1.00 0.00 N ATOM 187 CA ALA A 15 4.139 -3.002 1.514 1.00 0.00 C ATOM 188 C ALA A 15 3.100 -3.580 0.563 1.00 0.00 C ATOM 189 O ALA A 15 2.131 -2.913 0.206 1.00 0.00 O ATOM 190 CB ALA A 15 5.325 -2.448 0.736 1.00 0.00 C ATOM 0 H ALA A 15 5.553 -4.297 2.363 1.00 0.00 H new ATOM 0 HA ALA A 15 3.682 -2.183 2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.977 -1.693 0.031 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.036 -1.997 1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.812 -3.256 0.191 1.00 0.00 H new ATOM 196 N ASP A 16 3.304 -4.830 0.167 1.00 0.00 N ATOM 197 CA ASP A 16 2.351 -5.535 -0.681 1.00 0.00 C ATOM 198 C ASP A 16 1.018 -5.682 0.044 1.00 0.00 C ATOM 199 O ASP A 16 -0.050 -5.472 -0.535 1.00 0.00 O ATOM 200 CB ASP A 16 2.903 -6.909 -1.072 1.00 0.00 C ATOM 201 CG ASP A 16 1.824 -7.865 -1.544 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.444 -7.800 -2.735 1.00 0.00 O ATOM 203 OD2 ASP A 16 1.364 -8.694 -0.735 1.00 0.00 O ATOM 0 H ASP A 16 4.125 -5.379 0.421 1.00 0.00 H new ATOM 0 HA ASP A 16 2.192 -4.956 -1.591 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.644 -6.786 -1.862 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.419 -7.345 -0.216 1.00 0.00 H new ATOM 208 N ALA A 17 1.095 -6.021 1.324 1.00 0.00 N ATOM 209 CA ALA A 17 -0.085 -6.132 2.165 1.00 0.00 C ATOM 210 C ALA A 17 -0.769 -4.779 2.316 1.00 0.00 C ATOM 211 O ALA A 17 -1.996 -4.694 2.348 1.00 0.00 O ATOM 212 CB ALA A 17 0.289 -6.693 3.529 1.00 0.00 C ATOM 0 H ALA A 17 1.971 -6.225 1.804 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.785 -6.817 1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.605 -6.770 4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.733 -7.681 3.407 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.008 -6.030 4.011 1.00 0.00 H new ATOM 218 N LEU A 18 0.033 -3.724 2.400 1.00 0.00 N ATOM 219 CA LEU A 18 -0.483 -2.363 2.499 1.00 0.00 C ATOM 220 C LEU A 18 -1.195 -1.970 1.206 1.00 0.00 C ATOM 221 O LEU A 18 -2.277 -1.385 1.233 1.00 0.00 O ATOM 222 CB LEU A 18 0.661 -1.383 2.803 1.00 0.00 C ATOM 223 CG LEU A 18 0.470 0.038 2.272 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.141 0.992 3.406 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.712 0.498 1.527 1.00 0.00 C ATOM 0 H LEU A 18 1.051 -3.786 2.402 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.203 -2.320 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.796 -1.333 3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.583 -1.787 2.385 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.368 0.036 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.009 1.998 3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.779 0.672 3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.956 0.992 4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.559 1.511 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.567 0.484 2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.902 -0.171 0.688 1.00 0.00 H new ATOM 237 N ALA A 19 -0.579 -2.304 0.076 1.00 0.00 N ATOM 238 CA ALA A 19 -1.153 -2.015 -1.231 1.00 0.00 C ATOM 239 C ALA A 19 -2.473 -2.752 -1.407 1.00 0.00 C ATOM 240 O ALA A 19 -3.459 -2.183 -1.884 1.00 0.00 O ATOM 241 CB ALA A 19 -0.171 -2.397 -2.332 1.00 0.00 C ATOM 0 H ALA A 19 0.323 -2.778 0.041 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.349 -0.945 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.611 -2.176 -3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.750 -1.826 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.052 -3.462 -2.268 1.00 0.00 H new ATOM 247 N ALA A 20 -2.491 -4.015 -0.997 1.00 0.00 N ATOM 248 CA ALA A 20 -3.702 -4.821 -1.051 1.00 0.00 C ATOM 249 C ALA A 20 -4.762 -4.266 -0.104 1.00 0.00 C ATOM 250 O ALA A 20 -5.935 -4.177 -0.459 1.00 0.00 O ATOM 251 CB ALA A 20 -3.394 -6.274 -0.711 1.00 0.00 C ATOM 0 H ALA A 20 -1.677 -4.503 -0.623 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.094 -4.779 -2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.311 -6.861 -0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.674 -6.670 -1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.976 -6.332 0.294 1.00 0.00 H new ATOM 257 N ALA A 21 -4.333 -3.874 1.096 1.00 0.00 N ATOM 258 CA ALA A 21 -5.238 -3.323 2.101 1.00 0.00 C ATOM 259 C ALA A 21 -5.874 -2.027 1.614 1.00 0.00 C ATOM 260 O ALA A 21 -7.011 -1.714 1.967 1.00 0.00 O ATOM 261 CB ALA A 21 -4.501 -3.089 3.414 1.00 0.00 C ATOM 0 H ALA A 21 -3.359 -3.929 1.395 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.033 -4.049 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.191 -2.678 4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.100 -4.034 3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.683 -2.387 3.252 1.00 0.00 H new ATOM 267 N LYS A 22 -5.137 -1.276 0.802 1.00 0.00 N ATOM 268 CA LYS A 22 -5.654 -0.050 0.206 1.00 0.00 C ATOM 269 C LYS A 22 -6.855 -0.362 -0.679 1.00 0.00 C ATOM 270 O LYS A 22 -7.822 0.404 -0.736 1.00 0.00 O ATOM 271 CB LYS A 22 -4.567 0.643 -0.613 1.00 0.00 C ATOM 272 CG LYS A 22 -3.871 1.770 0.131 1.00 0.00 C ATOM 273 CD LYS A 22 -4.214 3.124 -0.465 1.00 0.00 C ATOM 274 CE LYS A 22 -3.136 4.150 -0.161 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.705 5.502 0.063 1.00 0.00 N ATOM 0 H LYS A 22 -4.176 -1.497 0.541 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.969 0.619 1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.824 -0.096 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.010 1.041 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.162 1.749 1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.792 1.619 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.334 3.029 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.169 3.468 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.579 3.840 0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.427 4.187 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.937 6.173 0.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.215 5.809 -0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.362 5.473 0.868 1.00 0.00 H new ATOM 289 N LYS A 23 -6.792 -1.503 -1.353 1.00 0.00 N ATOM 290 CA LYS A 23 -7.885 -1.952 -2.195 1.00 0.00 C ATOM 291 C LYS A 23 -9.042 -2.431 -1.327 1.00 0.00 C ATOM 292 O LYS A 23 -10.193 -2.076 -1.568 1.00 0.00 O ATOM 293 CB LYS A 23 -7.423 -3.075 -3.129 1.00 0.00 C ATOM 294 CG LYS A 23 -7.986 -2.962 -4.535 1.00 0.00 C ATOM 295 CD LYS A 23 -7.644 -4.182 -5.379 1.00 0.00 C ATOM 296 CE LYS A 23 -8.383 -4.159 -6.708 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.637 -4.955 -6.664 1.00 0.00 N ATOM 0 H LYS A 23 -5.991 -2.134 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.220 -1.115 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.334 -3.070 -3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.717 -4.035 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.069 -2.846 -4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.591 -2.066 -5.014 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.569 -4.213 -5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.902 -5.089 -4.832 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.618 -3.128 -6.974 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.733 -4.550 -7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.108 -4.912 -7.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.412 -5.944 -6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.269 -4.567 -5.935 1.00 0.00 H new ATOM 311 N THR A 24 -8.720 -3.228 -0.308 1.00 0.00 N ATOM 312 CA THR A 24 -9.716 -3.739 0.625 1.00 0.00 C ATOM 313 C THR A 24 -10.461 -2.601 1.330 1.00 0.00 C ATOM 314 O THR A 24 -11.688 -2.633 1.446 1.00 0.00 O ATOM 315 CB THR A 24 -9.064 -4.656 1.680 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.034 -5.453 1.075 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.103 -5.559 2.321 1.00 0.00 C ATOM 0 H THR A 24 -7.767 -3.534 -0.109 1.00 0.00 H new ATOM 0 HA THR A 24 -10.433 -4.316 0.042 1.00 0.00 H new ATOM 0 HB THR A 24 -8.623 -4.027 2.454 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.626 -6.030 1.754 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.622 -6.198 3.062 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.865 -4.949 2.807 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.569 -6.179 1.555 1.00 0.00 H new ATOM 325 N ALA A 25 -9.714 -1.595 1.782 1.00 0.00 N ATOM 326 CA ALA A 25 -10.294 -0.455 2.483 1.00 0.00 C ATOM 327 C ALA A 25 -11.262 0.307 1.587 1.00 0.00 C ATOM 328 O ALA A 25 -12.384 0.610 1.994 1.00 0.00 O ATOM 329 CB ALA A 25 -9.197 0.474 2.984 1.00 0.00 C ATOM 0 H ALA A 25 -8.701 -1.548 1.673 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.852 -0.835 3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.646 1.320 3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.545 -0.069 3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.613 0.837 2.138 1.00 0.00 H new ATOM 335 N ALA A 26 -10.824 0.612 0.369 1.00 0.00 N ATOM 336 CA ALA A 26 -11.664 1.314 -0.596 1.00 0.00 C ATOM 337 C ALA A 26 -12.885 0.473 -0.954 1.00 0.00 C ATOM 338 O ALA A 26 -14.007 0.974 -1.022 1.00 0.00 O ATOM 339 CB ALA A 26 -10.868 1.646 -1.848 1.00 0.00 C ATOM 0 H ALA A 26 -9.891 0.384 0.027 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.005 2.244 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.508 2.169 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.023 2.282 -1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.501 0.725 -2.301 1.00 0.00 H new ATOM 345 N ASP A 27 -12.645 -0.813 -1.166 1.00 0.00 N ATOM 346 CA ASP A 27 -13.698 -1.769 -1.492 1.00 0.00 C ATOM 347 C ASP A 27 -14.753 -1.817 -0.389 1.00 0.00 C ATOM 348 O ASP A 27 -15.955 -1.850 -0.662 1.00 0.00 O ATOM 349 CB ASP A 27 -13.079 -3.157 -1.685 1.00 0.00 C ATOM 350 CG ASP A 27 -13.911 -4.064 -2.562 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.930 -3.859 -3.792 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.522 -5.011 -2.027 1.00 0.00 O ATOM 0 H ASP A 27 -11.713 -1.225 -1.117 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.187 -1.452 -2.413 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.087 -3.047 -2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.946 -3.627 -0.711 1.00 0.00 H new ATOM 357 N ALA A 28 -14.292 -1.797 0.854 1.00 0.00 N ATOM 358 CA ALA A 28 -15.176 -1.886 2.007 1.00 0.00 C ATOM 359 C ALA A 28 -15.874 -0.557 2.284 1.00 0.00 C ATOM 360 O ALA A 28 -17.004 -0.539 2.763 1.00 0.00 O ATOM 361 CB ALA A 28 -14.395 -2.336 3.232 1.00 0.00 C ATOM 0 H ALA A 28 -13.303 -1.719 1.090 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.946 -2.624 1.781 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.066 -2.399 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.955 -3.315 3.043 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.604 -1.617 3.443 1.00 0.00 H new ATOM 367 N ALA A 29 -15.204 0.549 1.973 1.00 0.00 N ATOM 368 CA ALA A 29 -15.743 1.884 2.237 1.00 0.00 C ATOM 369 C ALA A 29 -17.046 2.123 1.478 1.00 0.00 C ATOM 370 O ALA A 29 -17.912 2.880 1.922 1.00 0.00 O ATOM 371 CB ALA A 29 -14.716 2.950 1.875 1.00 0.00 C ATOM 0 H ALA A 29 -14.282 0.549 1.536 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.963 1.949 3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.130 3.938 2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.816 2.806 2.472 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.466 2.870 0.817 1.00 0.00 H new ATOM 377 N ALA A 30 -17.183 1.466 0.333 1.00 0.00 N ATOM 378 CA ALA A 30 -18.393 1.578 -0.470 1.00 0.00 C ATOM 379 C ALA A 30 -19.581 0.948 0.251 1.00 0.00 C ATOM 380 O ALA A 30 -20.672 1.514 0.286 1.00 0.00 O ATOM 381 CB ALA A 30 -18.187 0.923 -1.828 1.00 0.00 C ATOM 0 H ALA A 30 -16.471 0.850 -0.060 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.609 2.636 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -19.099 1.014 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -17.367 1.417 -2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.947 -0.131 -1.691 1.00 0.00 H new ATOM 387 N ALA A 31 -19.355 -0.219 0.840 1.00 0.00 N ATOM 388 CA ALA A 31 -20.411 -0.944 1.536 1.00 0.00 C ATOM 389 C ALA A 31 -20.617 -0.391 2.941 1.00 0.00 C ATOM 390 O ALA A 31 -21.751 -0.260 3.416 1.00 0.00 O ATOM 391 CB ALA A 31 -20.079 -2.429 1.598 1.00 0.00 C ATOM 0 H ALA A 31 -18.448 -0.685 0.850 1.00 0.00 H new ATOM 0 HA ALA A 31 -21.338 -0.812 0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.876 -2.958 2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.984 -2.823 0.586 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.139 -2.570 2.132 1.00 0.00 H new ATOM 397 N ALA A 32 -19.517 -0.054 3.597 1.00 0.00 N ATOM 398 CA ALA A 32 -19.550 0.433 4.968 1.00 0.00 C ATOM 399 C ALA A 32 -19.598 1.954 5.006 1.00 0.00 C ATOM 400 O ALA A 32 -18.707 2.607 5.555 1.00 0.00 O ATOM 401 CB ALA A 32 -18.345 -0.089 5.739 1.00 0.00 C ATOM 0 H ALA A 32 -18.581 -0.110 3.197 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.457 0.060 5.444 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.380 0.282 6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.362 -1.179 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.429 0.256 5.260 1.00 0.00 H new ATOM 407 N ALA A 33 -20.648 2.515 4.421 1.00 0.00 N ATOM 408 CA ALA A 33 -20.828 3.961 4.393 1.00 0.00 C ATOM 409 C ALA A 33 -21.160 4.499 5.783 1.00 0.00 C ATOM 410 O ALA A 33 -20.912 5.668 6.088 1.00 0.00 O ATOM 411 CB ALA A 33 -21.923 4.335 3.408 1.00 0.00 C ATOM 0 H ALA A 33 -21.390 1.990 3.958 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.891 4.414 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.048 5.418 3.396 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.649 3.991 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.859 3.865 3.709 1.00 0.00 H new ATOM 417 N ALA A 34 -21.722 3.639 6.621 1.00 0.00 N ATOM 418 CA ALA A 34 -22.068 4.007 7.984 1.00 0.00 C ATOM 419 C ALA A 34 -21.524 2.975 8.963 1.00 0.00 C ATOM 420 O ALA A 34 -22.230 2.511 9.863 1.00 0.00 O ATOM 421 CB ALA A 34 -23.576 4.147 8.126 1.00 0.00 C ATOM 0 H ALA A 34 -21.949 2.675 6.377 1.00 0.00 H new ATOM 0 HA ALA A 34 -21.613 4.970 8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -23.821 4.423 9.152 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.935 4.920 7.447 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.054 3.198 7.881 1.00 0.00 H new ATOM 427 N ALA A 35 -20.267 2.609 8.775 1.00 0.00 N ATOM 428 CA ALA A 35 -19.622 1.627 9.626 1.00 0.00 C ATOM 429 C ALA A 35 -18.181 2.029 9.899 1.00 0.00 C ATOM 430 O ALA A 35 -17.844 3.207 9.666 1.00 0.00 O ATOM 431 CB ALA A 35 -19.684 0.247 8.989 1.00 0.00 C ATOM 432 OXT ALA A 35 -17.392 1.172 10.348 1.00 0.00 O ATOM 0 H ALA A 35 -19.671 2.981 8.035 1.00 0.00 H new ATOM 0 HA ALA A 35 -20.154 1.588 10.577 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -19.195 -0.477 9.641 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -20.725 -0.040 8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.176 0.268 8.025 1.00 0.00 H new TER 438 ALA A 35