USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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+ -118:sc= 0.0715 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -145:sc= -0.0169 (180deg=-0.701) USER MOD Single : A 6 LYS NZ :NH3+ -122:sc= -0.214 (180deg=-2.84!) USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= 0.345 (180deg=-1.74) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.557 X(o=-0.56,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 63.488 9.741 1.413 1.00 0.00 N ATOM 2 CA GLY A 1 63.016 11.111 1.341 1.00 0.00 C ATOM 3 C GLY A 1 61.503 11.190 1.297 1.00 0.00 C ATOM 4 O GLY A 1 60.827 10.192 1.053 1.00 0.00 O ATOM 0 H1 GLY A 1 64.013 9.601 2.300 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.676 9.092 1.385 1.00 0.00 H new ATOM 0 H3 GLY A 1 64.114 9.547 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 1 63.383 11.666 2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.430 11.591 0.454 1.00 0.00 H new ATOM 10 N ARG A 2 60.971 12.386 1.534 1.00 0.00 N ATOM 11 CA ARG A 2 59.527 12.589 1.519 1.00 0.00 C ATOM 12 C ARG A 2 58.919 12.016 0.240 1.00 0.00 C ATOM 13 O ARG A 2 57.705 11.836 0.144 1.00 0.00 O ATOM 14 CB ARG A 2 59.211 14.085 1.618 1.00 0.00 C ATOM 15 CG ARG A 2 57.723 14.290 1.918 1.00 0.00 C ATOM 16 CD ARG A 2 57.451 15.776 2.155 1.00 0.00 C ATOM 17 NE ARG A 2 57.798 16.545 0.927 1.00 0.00 N ATOM 18 CZ ARG A 2 57.502 17.814 0.846 1.00 0.00 C ATOM 19 NH1 ARG A 2 56.272 18.210 1.030 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.436 18.687 0.581 1.00 0.00 N ATOM 0 H ARG A 2 61.515 13.224 1.738 1.00 0.00 H new ATOM 0 HA ARG A 2 59.094 12.071 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.814 14.541 2.403 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.474 14.583 0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.120 13.927 1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.435 13.712 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.402 15.929 2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.039 16.134 3.000 1.00 0.00 H new ATOM 0 HE ARG A 2 58.267 16.080 0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 2 55.542 17.528 1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 2 56.041 19.201 0.967 1.00 0.00 H new ATOM 0 HH21 ARG A 2 59.397 18.378 0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.204 19.678 0.518 1.00 0.00 H new ATOM 34 N ARG A 3 59.773 11.719 -0.736 1.00 0.00 N ATOM 35 CA ARG A 3 59.308 11.155 -2.001 1.00 0.00 C ATOM 36 C ARG A 3 58.955 9.680 -1.827 1.00 0.00 C ATOM 37 O ARG A 3 59.082 8.885 -2.757 1.00 0.00 O ATOM 38 CB ARG A 3 60.394 11.301 -3.068 1.00 0.00 C ATOM 39 CG ARG A 3 60.684 12.784 -3.303 1.00 0.00 C ATOM 40 CD ARG A 3 61.899 12.928 -4.222 1.00 0.00 C ATOM 41 NE ARG A 3 63.111 12.413 -3.527 1.00 0.00 N ATOM 42 CZ ARG A 3 64.235 12.293 -4.178 1.00 0.00 C ATOM 43 NH1 ARG A 3 65.216 11.601 -3.665 1.00 0.00 N ATOM 44 NH2 ARG A 3 64.379 12.866 -5.342 1.00 0.00 N ATOM 0 H ARG A 3 60.782 11.858 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 3 58.417 11.697 -2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 3 61.302 10.788 -2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 3 60.071 10.831 -3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.816 13.268 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.872 13.284 -2.353 1.00 0.00 H new ATOM 0 HD2 ARG A 3 61.736 12.376 -5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 3 62.040 13.974 -4.495 1.00 0.00 H new ATOM 0 HE ARG A 3 63.062 12.154 -2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 3 65.104 11.154 -2.755 1.00 0.00 H new ATOM 0 HH12 ARG A 3 66.095 11.507 -4.174 1.00 0.00 H new ATOM 0 HH21 ARG A 3 63.613 13.407 -5.742 1.00 0.00 H new ATOM 0 HH22 ARG A 3 65.258 12.772 -5.851 1.00 0.00 H new ATOM 58 N LYS A 4 58.514 9.327 -0.624 1.00 0.00 N ATOM 59 CA LYS A 4 58.144 7.952 -0.317 1.00 0.00 C ATOM 60 C LYS A 4 57.437 7.917 1.037 1.00 0.00 C ATOM 61 O LYS A 4 56.346 7.363 1.168 1.00 0.00 O ATOM 62 CB LYS A 4 59.413 7.071 -0.296 1.00 0.00 C ATOM 63 CG LYS A 4 59.076 5.590 -0.566 1.00 0.00 C ATOM 64 CD LYS A 4 58.390 4.957 0.654 1.00 0.00 C ATOM 65 CE LYS A 4 58.409 3.431 0.522 1.00 0.00 C ATOM 66 NZ LYS A 4 57.823 3.041 -0.792 1.00 0.00 N ATOM 0 H LYS A 4 58.404 9.976 0.155 1.00 0.00 H new ATOM 0 HA LYS A 4 57.467 7.564 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 4 60.118 7.428 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.905 7.163 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.424 5.513 -1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.988 5.042 -0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.901 5.259 1.568 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.362 5.312 0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 4 59.431 3.061 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.842 2.977 1.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.298 2.149 -0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.176 3.787 -1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.585 2.914 -1.488 1.00 0.00 H new ATOM 80 N ARG A 5 58.063 8.533 2.035 1.00 0.00 N ATOM 81 CA ARG A 5 57.486 8.586 3.373 1.00 0.00 C ATOM 82 C ARG A 5 56.090 9.202 3.326 1.00 0.00 C ATOM 83 O ARG A 5 55.921 10.397 3.566 1.00 0.00 O ATOM 84 CB ARG A 5 58.382 9.410 4.306 1.00 0.00 C ATOM 85 CG ARG A 5 59.848 8.980 4.148 1.00 0.00 C ATOM 86 CD ARG A 5 59.981 7.464 4.352 1.00 0.00 C ATOM 87 NE ARG A 5 61.405 7.128 4.639 1.00 0.00 N ATOM 88 CZ ARG A 5 61.789 5.881 4.661 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.145 5.328 5.788 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.816 5.187 3.557 1.00 0.00 N ATOM 0 H ARG A 5 58.965 9.000 1.943 1.00 0.00 H new ATOM 0 HA ARG A 5 57.412 7.568 3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.280 10.471 4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.065 9.275 5.340 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.210 9.254 3.157 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.469 9.508 4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.346 7.139 5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.643 6.935 3.461 1.00 0.00 H new ATOM 0 HE ARG A 5 62.079 7.873 4.818 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.123 5.870 6.652 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.445 4.353 5.805 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.537 5.619 2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.116 4.212 3.575 1.00 0.00 H new ATOM 104 N LYS A 6 55.097 8.377 3.014 1.00 0.00 N ATOM 105 CA LYS A 6 53.718 8.846 2.935 1.00 0.00 C ATOM 106 C LYS A 6 53.586 9.951 1.891 1.00 0.00 C ATOM 107 O LYS A 6 53.350 11.113 2.224 1.00 0.00 O ATOM 108 CB LYS A 6 53.255 9.369 4.300 1.00 0.00 C ATOM 109 CG LYS A 6 53.657 8.384 5.406 1.00 0.00 C ATOM 110 CD LYS A 6 53.008 7.013 5.154 1.00 0.00 C ATOM 111 CE LYS A 6 53.051 6.176 6.436 1.00 0.00 C ATOM 112 NZ LYS A 6 52.505 4.817 6.158 1.00 0.00 N ATOM 0 H LYS A 6 55.220 7.385 2.812 1.00 0.00 H new ATOM 0 HA LYS A 6 53.089 8.006 2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.698 10.346 4.493 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.173 9.505 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.742 8.282 5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 6 53.346 8.769 6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 6 51.976 7.143 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.533 6.494 4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.076 6.101 6.800 1.00 0.00 H new ATOM 0 HE3 LYS A 6 52.469 6.661 7.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 51.698 4.632 6.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.191 4.765 5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.244 4.105 6.325 1.00 0.00 H new ATOM 126 N TRP A 7 53.734 9.574 0.626 1.00 0.00 N ATOM 127 CA TRP A 7 53.623 10.525 -0.476 1.00 0.00 C ATOM 128 C TRP A 7 53.349 9.776 -1.773 1.00 0.00 C ATOM 129 O TRP A 7 52.916 10.362 -2.765 1.00 0.00 O ATOM 130 CB TRP A 7 54.916 11.332 -0.612 1.00 0.00 C ATOM 131 CG TRP A 7 54.765 12.323 -1.721 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.384 13.614 -1.565 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.981 12.129 -3.149 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.352 14.227 -2.807 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.712 13.358 -3.817 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.383 11.016 -3.931 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.835 13.480 -5.212 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.509 11.132 -5.336 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.234 12.364 -5.974 1.00 0.00 C ATOM 0 H TRP A 7 53.931 8.616 0.337 1.00 0.00 H new ATOM 0 HA TRP A 7 52.800 11.209 -0.270 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.137 11.846 0.323 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.754 10.666 -0.816 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.144 14.088 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.094 15.202 -2.957 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.595 10.072 -3.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.625 14.422 -5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.816 10.278 -5.922 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.330 12.449 -7.046 1.00 0.00 H new ATOM 150 N LEU A 8 53.604 8.472 -1.750 1.00 0.00 N ATOM 151 CA LEU A 8 53.384 7.635 -2.920 1.00 0.00 C ATOM 152 C LEU A 8 51.891 7.464 -3.194 1.00 0.00 C ATOM 153 O LEU A 8 51.496 6.645 -4.025 1.00 0.00 O ATOM 154 CB LEU A 8 54.061 6.263 -2.729 1.00 0.00 C ATOM 155 CG LEU A 8 53.369 5.424 -1.632 1.00 0.00 C ATOM 156 CD1 LEU A 8 54.023 4.038 -1.594 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.521 6.097 -0.253 1.00 0.00 C ATOM 0 H LEU A 8 53.962 7.974 -0.935 1.00 0.00 H new ATOM 0 HA LEU A 8 53.831 8.127 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 8 54.042 5.715 -3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 8 55.109 6.409 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 8 52.306 5.342 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.546 3.432 -0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.904 3.553 -2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 8 55.084 4.142 -1.368 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.026 5.489 0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.579 6.191 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 8 53.065 7.087 -0.279 1.00 0.00 H new ATOM 169 N ARG A 9 51.069 8.237 -2.491 1.00 0.00 N ATOM 170 CA ARG A 9 49.623 8.158 -2.672 1.00 0.00 C ATOM 171 C ARG A 9 49.145 6.720 -2.494 1.00 0.00 C ATOM 172 O ARG A 9 48.465 6.168 -3.359 1.00 0.00 O ATOM 173 CB ARG A 9 49.241 8.658 -4.072 1.00 0.00 C ATOM 174 CG ARG A 9 49.704 10.121 -4.273 1.00 0.00 C ATOM 175 CD ARG A 9 48.628 11.099 -3.781 1.00 0.00 C ATOM 176 NE ARG A 9 47.518 11.155 -4.776 1.00 0.00 N ATOM 177 CZ ARG A 9 46.672 12.151 -4.761 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.192 12.583 -3.627 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.308 12.714 -5.881 1.00 0.00 N ATOM 0 H ARG A 9 51.375 8.919 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 9 49.144 8.787 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.696 8.019 -4.829 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.161 8.591 -4.206 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.634 10.292 -3.731 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.912 10.301 -5.328 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.246 10.779 -2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.058 12.091 -3.643 1.00 0.00 H new ATOM 0 HE ARG A 9 47.419 10.414 -5.470 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.477 12.143 -2.752 1.00 0.00 H new ATOM 0 HH12 ARG A 9 45.532 13.360 -3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.684 12.377 -6.767 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.648 13.491 -5.870 1.00 0.00 H new ATOM 193 N ARG A 10 49.510 6.117 -1.366 1.00 0.00 N ATOM 194 CA ARG A 10 49.117 4.741 -1.082 1.00 0.00 C ATOM 195 C ARG A 10 47.613 4.650 -0.841 1.00 0.00 C ATOM 196 O ARG A 10 46.898 3.966 -1.572 1.00 0.00 O ATOM 197 CB ARG A 10 49.888 4.224 0.143 1.00 0.00 C ATOM 198 CG ARG A 10 49.610 5.118 1.377 1.00 0.00 C ATOM 199 CD ARG A 10 50.780 5.038 2.372 1.00 0.00 C ATOM 200 NE ARG A 10 50.303 5.436 3.730 1.00 0.00 N ATOM 201 CZ ARG A 10 49.637 4.588 4.466 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.491 4.808 5.744 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.117 3.520 3.925 1.00 0.00 N ATOM 0 H ARG A 10 50.074 6.556 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 10 49.360 4.120 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.594 3.196 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.957 4.212 -0.071 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.464 6.151 1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.688 4.800 1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.182 4.025 2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.590 5.694 2.052 1.00 0.00 H new ATOM 0 HE ARG A 10 50.498 6.373 4.083 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.897 5.642 6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.971 4.146 6.319 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.231 3.347 2.926 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.597 2.858 4.501 1.00 0.00 H new ATOM 217 N ILE A 11 47.138 5.365 0.173 1.00 0.00 N ATOM 218 CA ILE A 11 45.717 5.400 0.508 1.00 0.00 C ATOM 219 C ILE A 11 45.204 6.794 0.210 1.00 0.00 C ATOM 220 O ILE A 11 44.003 7.018 0.057 1.00 0.00 O ATOM 221 CB ILE A 11 45.485 5.085 2.002 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.975 5.014 2.277 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.126 6.175 2.876 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.724 4.556 3.715 1.00 0.00 C ATOM 0 H ILE A 11 47.723 5.935 0.784 1.00 0.00 H new ATOM 0 HA ILE A 11 45.191 4.648 -0.080 1.00 0.00 H new ATOM 0 HB ILE A 11 45.944 4.127 2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.521 5.992 2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.502 4.323 1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.957 5.944 3.928 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.198 6.214 2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.678 7.140 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.651 4.509 3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.161 3.569 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.181 5.263 4.407 1.00 0.00 H new ATOM 236 N GLY A 12 46.142 7.732 0.120 1.00 0.00 N ATOM 237 CA GLY A 12 45.795 9.107 -0.168 1.00 0.00 C ATOM 238 C GLY A 12 44.966 9.226 -1.426 1.00 0.00 C ATOM 239 O GLY A 12 43.950 9.909 -1.439 1.00 0.00 O ATOM 0 H GLY A 12 47.140 7.560 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.242 9.526 0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.705 9.697 -0.276 1.00 0.00 H new ATOM 243 N LYS A 13 45.371 8.549 -2.494 1.00 0.00 N ATOM 244 CA LYS A 13 44.600 8.612 -3.735 1.00 0.00 C ATOM 245 C LYS A 13 43.123 8.326 -3.447 1.00 0.00 C ATOM 246 O LYS A 13 42.252 8.559 -4.283 1.00 0.00 O ATOM 247 CB LYS A 13 45.127 7.587 -4.732 1.00 0.00 C ATOM 248 CG LYS A 13 45.261 6.248 -4.024 1.00 0.00 C ATOM 249 CD LYS A 13 45.596 5.163 -5.052 1.00 0.00 C ATOM 250 CE LYS A 13 45.876 3.837 -4.338 1.00 0.00 C ATOM 251 NZ LYS A 13 44.901 3.655 -3.226 1.00 0.00 N ATOM 0 H LYS A 13 46.206 7.964 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 13 44.701 9.611 -4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.448 7.500 -5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 13 46.092 7.905 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 13 46.043 6.301 -3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.333 6.002 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.767 5.042 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 13 46.465 5.461 -5.638 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.799 3.009 -5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 13 46.894 3.830 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.755 2.640 -3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 45.272 4.101 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.995 4.097 -3.483 1.00 0.00 H new ATOM 265 N GLY A 14 42.860 7.809 -2.245 1.00 0.00 N ATOM 266 CA GLY A 14 41.508 7.485 -1.819 1.00 0.00 C ATOM 267 C GLY A 14 40.897 8.610 -1.007 1.00 0.00 C ATOM 268 O GLY A 14 39.742 8.978 -1.216 1.00 0.00 O ATOM 0 H GLY A 14 43.577 7.606 -1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.888 7.287 -2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.522 6.572 -1.224 1.00 0.00 H new ATOM 272 N VAL A 15 41.682 9.168 -0.074 1.00 0.00 N ATOM 273 CA VAL A 15 41.209 10.272 0.775 1.00 0.00 C ATOM 274 C VAL A 15 41.888 11.578 0.374 1.00 0.00 C ATOM 275 O VAL A 15 41.244 12.620 0.282 1.00 0.00 O ATOM 276 CB VAL A 15 41.500 9.996 2.268 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.598 8.864 2.761 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.967 9.592 2.457 1.00 0.00 C ATOM 0 H VAL A 15 42.641 8.876 0.112 1.00 0.00 H new ATOM 0 HA VAL A 15 40.131 10.354 0.633 1.00 0.00 H new ATOM 0 HB VAL A 15 41.304 10.903 2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.802 8.668 3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.554 9.153 2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.794 7.963 2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.159 9.401 3.513 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.173 8.690 1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.614 10.398 2.111 1.00 0.00 H new ATOM 288 N LYS A 16 43.190 11.513 0.134 1.00 0.00 N ATOM 289 CA LYS A 16 43.947 12.694 -0.258 1.00 0.00 C ATOM 290 C LYS A 16 43.490 13.220 -1.619 1.00 0.00 C ATOM 291 O LYS A 16 43.383 14.432 -1.804 1.00 0.00 O ATOM 292 CB LYS A 16 45.444 12.371 -0.300 1.00 0.00 C ATOM 293 CG LYS A 16 46.250 13.672 -0.376 1.00 0.00 C ATOM 294 CD LYS A 16 47.735 13.357 -0.609 1.00 0.00 C ATOM 295 CE LYS A 16 48.320 12.608 0.600 1.00 0.00 C ATOM 296 NZ LYS A 16 49.805 12.748 0.594 1.00 0.00 N ATOM 0 H LYS A 16 43.743 10.659 0.203 1.00 0.00 H new ATOM 0 HA LYS A 16 43.765 13.471 0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.729 11.806 0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.666 11.743 -1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.871 14.297 -1.184 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.130 14.238 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.848 12.753 -1.509 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.288 14.282 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.909 13.011 1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.042 11.555 0.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.205 12.243 1.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.188 12.344 -0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.059 13.755 0.652 1.00 0.00 H new ATOM 310 N ILE A 17 43.231 12.315 -2.579 1.00 0.00 N ATOM 311 CA ILE A 17 42.794 12.738 -3.921 1.00 0.00 C ATOM 312 C ILE A 17 41.828 13.928 -3.852 1.00 0.00 C ATOM 313 O ILE A 17 41.863 14.812 -4.707 1.00 0.00 O ATOM 314 CB ILE A 17 42.092 11.580 -4.664 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.562 12.034 -6.041 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.919 11.078 -3.822 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.691 12.658 -6.878 1.00 0.00 C ATOM 0 H ILE A 17 43.314 11.306 -2.455 1.00 0.00 H new ATOM 0 HA ILE A 17 43.692 13.036 -4.462 1.00 0.00 H new ATOM 0 HB ILE A 17 42.821 10.785 -4.819 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.137 11.182 -6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.759 12.759 -5.906 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.421 10.260 -4.343 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.287 10.724 -2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.211 11.891 -3.662 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.297 12.971 -7.845 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.097 13.523 -6.354 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.481 11.922 -7.030 1.00 0.00 H new ATOM 329 N ILE A 18 40.962 13.941 -2.839 1.00 0.00 N ATOM 330 CA ILE A 18 39.995 15.029 -2.693 1.00 0.00 C ATOM 331 C ILE A 18 39.407 15.045 -1.276 1.00 0.00 C ATOM 332 O ILE A 18 38.220 15.291 -1.078 1.00 0.00 O ATOM 333 CB ILE A 18 38.862 14.885 -3.752 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.130 16.229 -3.926 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.856 13.777 -3.351 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.091 16.101 -5.042 1.00 0.00 C ATOM 0 H ILE A 18 40.909 13.222 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 18 40.510 15.975 -2.858 1.00 0.00 H new ATOM 0 HB ILE A 18 39.318 14.598 -4.700 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.644 16.515 -2.993 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.844 17.016 -4.168 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.077 13.701 -4.110 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.378 12.824 -3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.404 14.026 -2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.572 17.051 -5.167 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.589 15.835 -5.974 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.371 15.326 -4.781 1.00 0.00 H new ATOM 348 N GLY A 19 40.260 14.792 -0.286 1.00 0.00 N ATOM 349 CA GLY A 19 39.836 14.787 1.108 1.00 0.00 C ATOM 350 C GLY A 19 40.967 15.188 2.031 1.00 0.00 C ATOM 351 O GLY A 19 40.844 15.118 3.253 1.00 0.00 O ATOM 0 H GLY A 19 41.250 14.588 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.998 15.472 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.479 13.793 1.378 1.00 0.00 H new ATOM 355 N GLY A 20 42.078 15.615 1.433 1.00 0.00 N ATOM 356 CA GLY A 20 43.245 16.038 2.193 1.00 0.00 C ATOM 357 C GLY A 20 44.063 17.061 1.430 1.00 0.00 C ATOM 358 O GLY A 20 44.753 17.889 2.025 1.00 0.00 O ATOM 0 H GLY A 20 42.191 15.676 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 20 42.926 16.462 3.145 1.00 0.00 H new ATOM 0 HA3 GLY A 20 43.865 15.171 2.422 1.00 0.00 H new ATOM 362 N ALA A 21 43.977 17.005 0.104 1.00 0.00 N ATOM 363 CA ALA A 21 44.710 17.940 -0.745 1.00 0.00 C ATOM 364 C ALA A 21 43.998 19.288 -0.780 1.00 0.00 C ATOM 365 O ALA A 21 44.261 20.120 -1.648 1.00 0.00 O ATOM 366 CB ALA A 21 44.822 17.378 -2.153 1.00 0.00 C ATOM 0 H ALA A 21 43.410 16.326 -0.404 1.00 0.00 H new ATOM 0 HA ALA A 21 45.710 18.081 -0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 45.370 18.080 -2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 21 45.352 16.426 -2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.824 17.225 -2.564 1.00 0.00 H new ATOM 372 N ALA A 22 43.092 19.494 0.173 1.00 0.00 N ATOM 373 CA ALA A 22 42.338 20.742 0.254 1.00 0.00 C ATOM 374 C ALA A 22 41.787 20.934 1.664 1.00 0.00 C ATOM 375 O ALA A 22 41.767 22.049 2.186 1.00 0.00 O ATOM 376 CB ALA A 22 41.196 20.721 -0.749 1.00 0.00 C ATOM 0 H ALA A 22 42.863 18.814 0.898 1.00 0.00 H new ATOM 0 HA ALA A 22 43.004 21.572 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 22 40.637 21.655 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 22 41.598 20.608 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 22 40.533 19.885 -0.528 1.00 0.00 H new ATOM 382 N LEU A 23 41.344 19.839 2.275 1.00 0.00 N ATOM 383 CA LEU A 23 40.798 19.892 3.630 1.00 0.00 C ATOM 384 C LEU A 23 41.937 19.958 4.646 1.00 0.00 C ATOM 385 O LEU A 23 42.034 19.118 5.542 1.00 0.00 O ATOM 386 CB LEU A 23 39.929 18.648 3.892 1.00 0.00 C ATOM 387 CG LEU A 23 38.546 18.818 3.247 1.00 0.00 C ATOM 388 CD1 LEU A 23 38.693 19.004 1.730 1.00 0.00 C ATOM 389 CD2 LEU A 23 37.701 17.574 3.533 1.00 0.00 C ATOM 0 H LEU A 23 41.352 18.908 1.857 1.00 0.00 H new ATOM 0 HA LEU A 23 40.180 20.784 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 23 40.419 17.762 3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.820 18.491 4.965 1.00 0.00 H new ATOM 0 HG LEU A 23 38.058 19.698 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.707 19.124 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 39.294 19.891 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 23 39.183 18.129 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.718 17.689 3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.194 16.696 3.116 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.589 17.450 4.610 1.00 0.00 H new ATOM 401 N ASP A 24 42.798 20.960 4.498 1.00 0.00 N ATOM 402 CA ASP A 24 43.927 21.126 5.406 1.00 0.00 C ATOM 403 C ASP A 24 44.550 22.509 5.238 1.00 0.00 C ATOM 404 O ASP A 24 44.787 23.217 6.216 1.00 0.00 O ATOM 405 CB ASP A 24 44.980 20.052 5.131 1.00 0.00 C ATOM 406 CG ASP A 24 46.051 20.094 6.222 1.00 0.00 C ATOM 407 OD1 ASP A 24 45.689 20.282 7.373 1.00 0.00 O ATOM 408 OD2 ASP A 24 47.214 19.938 5.889 1.00 0.00 O ATOM 0 H ASP A 24 42.736 21.665 3.763 1.00 0.00 H new ATOM 0 HA ASP A 24 43.565 21.025 6.429 1.00 0.00 H new ATOM 0 HB2 ASP A 24 44.512 19.068 5.104 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.435 20.216 4.154 1.00 0.00 H new ATOM 413 N HIS A 25 44.811 22.886 3.990 1.00 0.00 N ATOM 414 CA HIS A 25 45.408 24.187 3.706 1.00 0.00 C ATOM 415 C HIS A 25 46.695 24.372 4.505 1.00 0.00 C ATOM 416 O HIS A 25 46.801 25.282 5.326 1.00 0.00 O ATOM 417 CB HIS A 25 44.420 25.302 4.056 1.00 0.00 C ATOM 418 CG HIS A 25 45.037 26.637 3.739 1.00 0.00 C ATOM 419 ND1 HIS A 25 44.919 27.725 4.590 1.00 0.00 N ATOM 420 CD2 HIS A 25 45.778 27.074 2.669 1.00 0.00 C ATOM 421 CE1 HIS A 25 45.576 28.755 4.023 1.00 0.00 C ATOM 422 NE2 HIS A 25 46.118 28.412 2.852 1.00 0.00 N ATOM 0 H HIS A 25 44.621 22.315 3.166 1.00 0.00 H new ATOM 0 HA HIS A 25 45.645 24.234 2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 25 43.496 25.174 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 25 44.158 25.252 5.113 1.00 0.00 H new ATOM 0 HD2 HIS A 25 46.055 26.472 1.816 1.00 0.00 H new ATOM 0 HE1 HIS A 25 45.655 29.739 4.462 1.00 0.00 H new ATOM 0 HE2 HIS A 25 46.664 29.003 2.226 1.00 0.00 H new ATOM 430 N LEU A 26 47.669 23.501 4.257 1.00 0.00 N ATOM 431 CA LEU A 26 48.945 23.578 4.959 1.00 0.00 C ATOM 432 C LEU A 26 48.713 23.623 6.469 1.00 0.00 C ATOM 433 O LEU A 26 49.607 23.311 7.255 1.00 0.00 O ATOM 434 CB LEU A 26 49.718 24.833 4.511 1.00 0.00 C ATOM 435 CG LEU A 26 50.346 24.641 3.110 1.00 0.00 C ATOM 436 CD1 LEU A 26 51.588 23.728 3.175 1.00 0.00 C ATOM 437 CD2 LEU A 26 49.311 24.048 2.139 1.00 0.00 C ATOM 0 H LEU A 26 47.600 22.740 3.581 1.00 0.00 H new ATOM 0 HA LEU A 26 49.533 22.692 4.717 1.00 0.00 H new ATOM 0 HB2 LEU A 26 49.045 25.690 4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 26 50.502 25.057 5.235 1.00 0.00 H new ATOM 0 HG LEU A 26 50.660 25.620 2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 26 52.007 23.612 2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 26 52.334 24.175 3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 26 51.301 22.751 3.564 1.00 0.00 H new ATOM 0 HD21 LEU A 26 49.766 23.918 1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 26 48.973 23.082 2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 26 48.459 24.724 2.058 1.00 0.00 H new TER 449 LEU A 26