USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 353 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+ -121:sc= 0.0921 (180deg=0) USER MOD Single : A 2 SER OG : rot 33:sc= 0.542 USER MOD Single : A 5 THR OG1 : rot 180:sc=0.000871 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0797 USER MOD Single : A 15 GLN :FLIP amide:sc= -1.39 F(o=-2.1,f=-1.4) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.088 K(o=-0.088,f=-1.4!) USER MOD Single : A 28 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.2) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.404 0.961 6.437 1.00 72.51 N ATOM 2 CA GLY A 1 4.690 -0.454 6.282 1.00 14.13 C ATOM 3 C GLY A 1 3.741 -1.135 5.315 1.00 4.33 C ATOM 4 O GLY A 1 2.937 -0.476 4.656 1.00 4.31 O ATOM 0 H1 GLY A 1 5.240 1.516 6.165 1.00 72.51 H new ATOM 0 H2 GLY A 1 3.602 1.222 5.828 1.00 72.51 H new ATOM 0 H3 GLY A 1 4.164 1.160 7.429 1.00 72.51 H new ATOM 0 HA2 GLY A 1 5.714 -0.578 5.929 1.00 14.13 H new ATOM 0 HA3 GLY A 1 4.626 -0.943 7.254 1.00 14.13 H new ATOM 8 N SER A 2 3.836 -2.458 5.229 1.00 41.34 N ATOM 9 CA SER A 2 2.984 -3.228 4.331 1.00 54.24 C ATOM 10 C SER A 2 2.893 -4.682 4.782 1.00 61.41 C ATOM 11 O SER A 2 3.728 -5.177 5.539 1.00 21.25 O ATOM 12 CB SER A 2 3.520 -3.158 2.900 1.00 71.45 C ATOM 13 OG SER A 2 2.993 -2.037 2.211 1.00 23.23 O ATOM 0 H SER A 2 4.494 -3.019 5.770 1.00 41.34 H new ATOM 0 HA SER A 2 1.984 -2.795 4.358 1.00 54.24 H new ATOM 0 HB2 SER A 2 4.608 -3.098 2.919 1.00 71.45 H new ATOM 0 HB3 SER A 2 3.260 -4.072 2.366 1.00 71.45 H new ATOM 0 HG SER A 2 2.860 -1.299 2.841 1.00 23.23 H new ATOM 19 N PRO A 3 1.855 -5.385 4.306 1.00 74.21 N ATOM 20 CA PRO A 3 1.629 -6.793 4.646 1.00 61.21 C ATOM 21 C PRO A 3 2.668 -7.715 4.016 1.00 33.11 C ATOM 22 O PRO A 3 2.851 -8.850 4.455 1.00 24.44 O ATOM 23 CB PRO A 3 0.240 -7.079 4.069 1.00 23.43 C ATOM 24 CG PRO A 3 0.078 -6.093 2.965 1.00 62.13 C ATOM 25 CD PRO A 3 0.821 -4.860 3.399 1.00 53.44 C ATOM 0 HA PRO A 3 1.704 -6.971 5.719 1.00 61.21 H new ATOM 0 HB2 PRO A 3 0.168 -8.102 3.700 1.00 23.43 H new ATOM 0 HB3 PRO A 3 -0.536 -6.957 4.825 1.00 23.43 H new ATOM 0 HG2 PRO A 3 0.482 -6.483 2.031 1.00 62.13 H new ATOM 0 HG3 PRO A 3 -0.975 -5.873 2.790 1.00 62.13 H new ATOM 0 HD2 PRO A 3 1.260 -4.336 2.550 1.00 53.44 H new ATOM 0 HD3 PRO A 3 0.164 -4.153 3.905 1.00 53.44 H new ATOM 33 N ARG A 4 3.345 -7.220 2.985 1.00 14.43 N ATOM 34 CA ARG A 4 4.364 -8.000 2.295 1.00 44.21 C ATOM 35 C ARG A 4 5.513 -8.347 3.237 1.00 64.41 C ATOM 36 O ARG A 4 6.134 -9.404 3.114 1.00 42.10 O ATOM 37 CB ARG A 4 4.897 -7.227 1.087 1.00 42.01 C ATOM 38 CG ARG A 4 3.973 -7.269 -0.119 1.00 11.11 C ATOM 39 CD ARG A 4 4.210 -6.086 -1.044 1.00 41.50 C ATOM 40 NE ARG A 4 3.256 -6.055 -2.149 1.00 61.24 N ATOM 41 CZ ARG A 4 3.352 -6.830 -3.224 1.00 53.02 C ATOM 42 NH1 ARG A 4 4.353 -7.692 -3.337 1.00 41.44 N ATOM 43 NH2 ARG A 4 2.444 -6.744 -4.188 1.00 61.23 N ATOM 0 H ARG A 4 3.206 -6.282 2.609 1.00 14.43 H new ATOM 0 HA ARG A 4 3.906 -8.927 1.951 1.00 44.21 H new ATOM 0 HB2 ARG A 4 5.059 -6.188 1.374 1.00 42.01 H new ATOM 0 HB3 ARG A 4 5.868 -7.635 0.805 1.00 42.01 H new ATOM 0 HG2 ARG A 4 4.130 -8.198 -0.667 1.00 11.11 H new ATOM 0 HG3 ARG A 4 2.936 -7.268 0.216 1.00 11.11 H new ATOM 0 HD2 ARG A 4 4.135 -5.160 -0.474 1.00 41.50 H new ATOM 0 HD3 ARG A 4 5.224 -6.134 -1.442 1.00 41.50 H new ATOM 0 HE ARG A 4 2.474 -5.403 -2.093 1.00 61.24 H new ATOM 0 HH11 ARG A 4 5.052 -7.762 -2.597 1.00 41.44 H new ATOM 0 HH12 ARG A 4 4.424 -8.286 -4.163 1.00 41.44 H new ATOM 0 HH21 ARG A 4 1.672 -6.083 -4.104 1.00 61.23 H new ATOM 0 HH22 ARG A 4 2.518 -7.339 -5.013 1.00 61.23 H new ATOM 57 N THR A 5 5.792 -7.451 4.178 1.00 2.13 N ATOM 58 CA THR A 5 6.867 -7.661 5.140 1.00 71.41 C ATOM 59 C THR A 5 6.524 -8.786 6.110 1.00 11.13 C ATOM 60 O THR A 5 7.409 -9.486 6.601 1.00 43.35 O ATOM 61 CB THR A 5 7.163 -6.380 5.941 1.00 13.42 C ATOM 62 OG1 THR A 5 7.022 -5.231 5.098 1.00 61.03 O ATOM 63 CG2 THR A 5 8.567 -6.418 6.524 1.00 3.12 C ATOM 0 H THR A 5 5.288 -6.572 4.295 1.00 2.13 H new ATOM 0 HA THR A 5 7.754 -7.935 4.568 1.00 71.41 H new ATOM 0 HB THR A 5 6.448 -6.318 6.761 1.00 13.42 H new ATOM 0 HG1 THR A 5 7.210 -4.420 5.616 1.00 61.03 H new ATOM 0 HG21 THR A 5 8.753 -5.502 7.085 1.00 3.12 H new ATOM 0 HG22 THR A 5 8.662 -7.277 7.189 1.00 3.12 H new ATOM 0 HG23 THR A 5 9.294 -6.502 5.716 1.00 3.12 H new ATOM 71 N GLU A 6 5.234 -8.954 6.382 1.00 15.34 N ATOM 72 CA GLU A 6 4.775 -9.994 7.295 1.00 21.41 C ATOM 73 C GLU A 6 4.938 -11.377 6.670 1.00 53.23 C ATOM 74 O GLU A 6 5.211 -12.356 7.364 1.00 31.12 O ATOM 75 CB GLU A 6 3.311 -9.763 7.674 1.00 53.14 C ATOM 76 CG GLU A 6 3.088 -8.514 8.510 1.00 43.33 C ATOM 77 CD GLU A 6 1.646 -8.355 8.949 1.00 53.11 C ATOM 78 OE1 GLU A 6 0.753 -8.397 8.077 1.00 53.43 O ATOM 79 OE2 GLU A 6 1.410 -8.189 10.164 1.00 54.33 O ATOM 0 H GLU A 6 4.488 -8.383 5.983 1.00 15.34 H new ATOM 0 HA GLU A 6 5.387 -9.946 8.196 1.00 21.41 H new ATOM 0 HB2 GLU A 6 2.716 -9.692 6.764 1.00 53.14 H new ATOM 0 HB3 GLU A 6 2.946 -10.629 8.226 1.00 53.14 H new ATOM 0 HG2 GLU A 6 3.730 -8.551 9.390 1.00 43.33 H new ATOM 0 HG3 GLU A 6 3.387 -7.638 7.934 1.00 43.33 H new ATOM 86 N TYR A 7 4.767 -11.448 5.354 1.00 21.13 N ATOM 87 CA TYR A 7 4.892 -12.710 4.635 1.00 73.12 C ATOM 88 C TYR A 7 6.321 -13.240 4.707 1.00 14.22 C ATOM 89 O TYR A 7 6.548 -14.392 5.073 1.00 25.23 O ATOM 90 CB TYR A 7 4.476 -12.532 3.174 1.00 55.43 C ATOM 91 CG TYR A 7 4.561 -13.803 2.360 1.00 61.10 C ATOM 92 CD1 TYR A 7 3.807 -14.920 2.699 1.00 25.14 C ATOM 93 CD2 TYR A 7 5.396 -13.888 1.253 1.00 51.03 C ATOM 94 CE1 TYR A 7 3.883 -16.084 1.959 1.00 32.34 C ATOM 95 CE2 TYR A 7 5.476 -15.047 0.506 1.00 24.41 C ATOM 96 CZ TYR A 7 4.718 -16.143 0.863 1.00 2.25 C ATOM 97 OH TYR A 7 4.797 -17.300 0.123 1.00 32.11 O ATOM 0 H TYR A 7 4.542 -10.647 4.764 1.00 21.13 H new ATOM 0 HA TYR A 7 4.231 -13.435 5.109 1.00 73.12 H new ATOM 0 HB2 TYR A 7 3.453 -12.156 3.140 1.00 55.43 H new ATOM 0 HB3 TYR A 7 5.110 -11.773 2.715 1.00 55.43 H new ATOM 0 HD1 TYR A 7 3.150 -14.877 3.555 1.00 25.14 H new ATOM 0 HD2 TYR A 7 5.993 -13.033 0.972 1.00 51.03 H new ATOM 0 HE1 TYR A 7 3.291 -16.944 2.237 1.00 32.34 H new ATOM 0 HE2 TYR A 7 6.129 -15.095 -0.353 1.00 24.41 H new ATOM 0 HH TYR A 7 5.430 -17.174 -0.615 1.00 32.11 H new ATOM 107 N GLU A 8 7.279 -12.388 4.356 1.00 70.34 N ATOM 108 CA GLU A 8 8.686 -12.770 4.380 1.00 20.24 C ATOM 109 C GLU A 8 9.125 -13.137 5.795 1.00 5.51 C ATOM 110 O GLU A 8 9.703 -14.200 6.021 1.00 14.43 O ATOM 111 CB GLU A 8 9.556 -11.632 3.843 1.00 11.20 C ATOM 112 CG GLU A 8 9.513 -11.495 2.330 1.00 23.14 C ATOM 113 CD GLU A 8 10.451 -10.421 1.815 1.00 1.20 C ATOM 114 OE1 GLU A 8 10.159 -9.226 2.028 1.00 40.44 O ATOM 115 OE2 GLU A 8 11.478 -10.776 1.199 1.00 31.20 O ATOM 0 H GLU A 8 7.107 -11.430 4.052 1.00 70.34 H new ATOM 0 HA GLU A 8 8.810 -13.644 3.741 1.00 20.24 H new ATOM 0 HB2 GLU A 8 9.232 -10.694 4.294 1.00 11.20 H new ATOM 0 HB3 GLU A 8 10.587 -11.796 4.155 1.00 11.20 H new ATOM 0 HG2 GLU A 8 9.775 -12.450 1.875 1.00 23.14 H new ATOM 0 HG3 GLU A 8 8.495 -11.263 2.019 1.00 23.14 H new ATOM 122 N ALA A 9 8.848 -12.248 6.743 1.00 3.43 N ATOM 123 CA ALA A 9 9.213 -12.477 8.136 1.00 61.13 C ATOM 124 C ALA A 9 8.587 -13.764 8.662 1.00 13.25 C ATOM 125 O ALA A 9 9.071 -14.351 9.630 1.00 21.41 O ATOM 126 CB ALA A 9 8.792 -11.293 8.994 1.00 61.24 C ATOM 0 H ALA A 9 8.372 -11.362 6.572 1.00 3.43 H new ATOM 0 HA ALA A 9 10.297 -12.582 8.190 1.00 61.13 H new ATOM 0 HB1 ALA A 9 9.071 -11.478 10.031 1.00 61.24 H new ATOM 0 HB2 ALA A 9 9.291 -10.391 8.639 1.00 61.24 H new ATOM 0 HB3 ALA A 9 7.712 -11.161 8.927 1.00 61.24 H new ATOM 132 N CYS A 10 7.507 -14.197 8.020 1.00 12.44 N ATOM 133 CA CYS A 10 6.813 -15.413 8.424 1.00 33.35 C ATOM 134 C CYS A 10 7.491 -16.647 7.836 1.00 31.35 C ATOM 135 O CYS A 10 7.703 -17.642 8.530 1.00 14.15 O ATOM 136 CB CYS A 10 5.349 -15.362 7.981 1.00 44.14 C ATOM 137 SG CYS A 10 4.432 -16.910 8.264 1.00 52.13 S ATOM 0 H CYS A 10 7.094 -13.723 7.217 1.00 12.44 H new ATOM 0 HA CYS A 10 6.854 -15.480 9.511 1.00 33.35 H new ATOM 0 HB2 CYS A 10 4.848 -14.553 8.512 1.00 44.14 H new ATOM 0 HB3 CYS A 10 5.310 -15.118 6.919 1.00 44.14 H new ATOM 142 N ARG A 11 7.829 -16.575 6.553 1.00 3.33 N ATOM 143 CA ARG A 11 8.483 -17.685 5.871 1.00 34.54 C ATOM 144 C ARG A 11 9.929 -17.834 6.336 1.00 54.44 C ATOM 145 O ARG A 11 10.485 -18.932 6.327 1.00 1.33 O ATOM 146 CB ARG A 11 8.441 -17.477 4.356 1.00 31.35 C ATOM 147 CG ARG A 11 7.135 -17.919 3.717 1.00 72.03 C ATOM 148 CD ARG A 11 7.250 -17.983 2.202 1.00 63.52 C ATOM 149 NE ARG A 11 8.343 -18.853 1.773 1.00 54.23 N ATOM 150 CZ ARG A 11 8.869 -18.824 0.553 1.00 31.24 C ATOM 151 NH1 ARG A 11 8.406 -17.974 -0.353 1.00 34.25 N ATOM 152 NH2 ARG A 11 9.861 -19.647 0.238 1.00 2.13 N ATOM 0 H ARG A 11 7.661 -15.759 5.965 1.00 3.33 H new ATOM 0 HA ARG A 11 7.944 -18.599 6.120 1.00 34.54 H new ATOM 0 HB2 ARG A 11 8.603 -16.421 4.138 1.00 31.35 H new ATOM 0 HB3 ARG A 11 9.264 -18.027 3.899 1.00 31.35 H new ATOM 0 HG2 ARG A 11 6.853 -18.898 4.103 1.00 72.03 H new ATOM 0 HG3 ARG A 11 6.340 -17.226 3.994 1.00 72.03 H new ATOM 0 HD2 ARG A 11 6.312 -18.345 1.782 1.00 63.52 H new ATOM 0 HD3 ARG A 11 7.409 -16.979 1.808 1.00 63.52 H new ATOM 0 HE ARG A 11 8.723 -19.518 2.446 1.00 54.23 H new ATOM 0 HH11 ARG A 11 7.644 -17.340 -0.115 1.00 34.25 H new ATOM 0 HH12 ARG A 11 8.812 -17.954 -1.288 1.00 34.25 H new ATOM 0 HH21 ARG A 11 10.220 -20.302 0.932 1.00 2.13 H new ATOM 0 HH22 ARG A 11 10.264 -19.624 -0.699 1.00 2.13 H new ATOM 166 N VAL A 12 10.532 -16.720 6.740 1.00 70.22 N ATOM 167 CA VAL A 12 11.913 -16.726 7.208 1.00 12.30 C ATOM 168 C VAL A 12 12.001 -17.200 8.654 1.00 32.02 C ATOM 169 O VAL A 12 12.979 -17.833 9.052 1.00 12.01 O ATOM 170 CB VAL A 12 12.548 -15.327 7.099 1.00 41.15 C ATOM 171 CG1 VAL A 12 13.975 -15.346 7.625 1.00 42.24 C ATOM 172 CG2 VAL A 12 12.508 -14.835 5.660 1.00 61.25 C ATOM 0 H VAL A 12 10.086 -15.803 6.753 1.00 70.22 H new ATOM 0 HA VAL A 12 12.461 -17.417 6.568 1.00 12.30 H new ATOM 0 HB VAL A 12 11.970 -14.635 7.712 1.00 41.15 H new ATOM 0 HG11 VAL A 12 14.407 -14.349 7.540 1.00 42.24 H new ATOM 0 HG12 VAL A 12 13.973 -15.653 8.671 1.00 42.24 H new ATOM 0 HG13 VAL A 12 14.569 -16.050 7.042 1.00 42.24 H new ATOM 0 HG21 VAL A 12 12.961 -13.845 5.601 1.00 61.25 H new ATOM 0 HG22 VAL A 12 13.062 -15.526 5.024 1.00 61.25 H new ATOM 0 HG23 VAL A 12 11.473 -14.781 5.323 1.00 61.25 H new ATOM 182 N ARG A 13 10.972 -16.890 9.436 1.00 30.24 N ATOM 183 CA ARG A 13 10.933 -17.284 10.840 1.00 62.25 C ATOM 184 C ARG A 13 10.398 -18.705 10.991 1.00 75.04 C ATOM 185 O ARG A 13 10.918 -19.496 11.779 1.00 54.45 O ATOM 186 CB ARG A 13 10.065 -16.312 11.640 1.00 35.44 C ATOM 187 CG ARG A 13 10.739 -14.978 11.916 1.00 33.54 C ATOM 188 CD ARG A 13 9.846 -14.063 12.740 1.00 63.03 C ATOM 189 NE ARG A 13 9.534 -14.634 14.047 1.00 5.13 N ATOM 190 CZ ARG A 13 10.392 -14.660 15.061 1.00 23.12 C ATOM 191 NH1 ARG A 13 11.608 -14.150 14.919 1.00 52.11 N ATOM 192 NH2 ARG A 13 10.035 -15.197 16.221 1.00 54.12 N ATOM 0 H ARG A 13 10.154 -16.367 9.122 1.00 30.24 H new ATOM 0 HA ARG A 13 11.951 -17.255 11.229 1.00 62.25 H new ATOM 0 HB2 ARG A 13 9.137 -16.135 11.096 1.00 35.44 H new ATOM 0 HB3 ARG A 13 9.795 -16.776 12.589 1.00 35.44 H new ATOM 0 HG2 ARG A 13 11.677 -15.146 12.445 1.00 33.54 H new ATOM 0 HG3 ARG A 13 10.988 -14.492 10.972 1.00 33.54 H new ATOM 0 HD2 ARG A 13 10.339 -13.100 12.874 1.00 63.03 H new ATOM 0 HD3 ARG A 13 8.920 -13.875 12.196 1.00 63.03 H new ATOM 0 HE ARG A 13 8.607 -15.035 14.189 1.00 5.13 H new ATOM 0 HH11 ARG A 13 11.887 -13.736 14.029 1.00 52.11 H new ATOM 0 HH12 ARG A 13 12.264 -14.171 15.699 1.00 52.11 H new ATOM 0 HH21 ARG A 13 9.101 -15.590 16.335 1.00 54.12 H new ATOM 0 HH22 ARG A 13 10.695 -15.216 16.999 1.00 54.12 H new ATOM 206 N CYS A 14 9.355 -19.022 10.231 1.00 74.51 N ATOM 207 CA CYS A 14 8.747 -20.347 10.280 1.00 10.20 C ATOM 208 C CYS A 14 9.733 -21.415 9.817 1.00 61.23 C ATOM 209 O CYS A 14 9.805 -22.499 10.395 1.00 73.44 O ATOM 210 CB CYS A 14 7.489 -20.386 9.410 1.00 62.32 C ATOM 211 SG CYS A 14 6.725 -22.035 9.282 1.00 61.11 S ATOM 0 H CYS A 14 8.913 -18.379 9.574 1.00 74.51 H new ATOM 0 HA CYS A 14 8.472 -20.556 11.314 1.00 10.20 H new ATOM 0 HB2 CYS A 14 6.757 -19.689 9.817 1.00 62.32 H new ATOM 0 HB3 CYS A 14 7.741 -20.035 8.409 1.00 62.32 H new ATOM 216 N GLN A 15 10.491 -21.100 8.771 1.00 14.11 N ATOM 217 CA GLN A 15 11.472 -22.033 8.230 1.00 11.03 C ATOM 218 C GLN A 15 12.501 -22.415 9.289 1.00 32.32 C ATOM 219 O GLN A 15 13.157 -23.452 9.186 1.00 3.42 O ATOM 220 CB GLN A 15 12.174 -21.421 7.017 1.00 5.22 C ATOM 221 CG GLN A 15 13.067 -20.240 7.363 1.00 41.11 C ATOM 222 CD GLN A 15 14.518 -20.478 6.996 1.00 65.22 C ATOM 223 OE1 GLN A 15 15.035 -21.649 7.351 1.00 63.30 O flip ATOM 224 NE2 GLN A 15 15.169 -19.619 6.400 1.00 75.24 N flip ATOM 0 H GLN A 15 10.444 -20.206 8.282 1.00 14.11 H new ATOM 0 HA GLN A 15 10.945 -22.935 7.919 1.00 11.03 H new ATOM 0 HB2 GLN A 15 12.774 -22.189 6.529 1.00 5.22 H new ATOM 0 HB3 GLN A 15 11.422 -21.099 6.297 1.00 5.22 H new ATOM 0 HG2 GLN A 15 12.706 -19.352 6.844 1.00 41.11 H new ATOM 0 HG3 GLN A 15 12.995 -20.036 8.431 1.00 41.11 H new ATOM 0 HE21 GLN A 15 14.732 -18.733 6.146 1.00 75.24 H new ATOM 0 HE22 GLN A 15 16.145 -19.794 6.160 1.00 75.24 H new ATOM 233 N VAL A 16 12.637 -21.571 10.307 1.00 34.43 N ATOM 234 CA VAL A 16 13.585 -21.821 11.386 1.00 62.20 C ATOM 235 C VAL A 16 12.865 -22.042 12.711 1.00 33.51 C ATOM 236 O VAL A 16 13.417 -21.786 13.780 1.00 4.32 O ATOM 237 CB VAL A 16 14.577 -20.654 11.542 1.00 4.44 C ATOM 238 CG1 VAL A 16 15.348 -20.430 10.250 1.00 74.31 C ATOM 239 CG2 VAL A 16 13.847 -19.387 11.963 1.00 21.11 C ATOM 0 H VAL A 16 12.102 -20.708 10.407 1.00 34.43 H new ATOM 0 HA VAL A 16 14.135 -22.724 11.121 1.00 62.20 H new ATOM 0 HB VAL A 16 15.292 -20.911 12.323 1.00 4.44 H new ATOM 0 HG11 VAL A 16 16.044 -19.601 10.381 1.00 74.31 H new ATOM 0 HG12 VAL A 16 15.903 -21.333 9.996 1.00 74.31 H new ATOM 0 HG13 VAL A 16 14.650 -20.195 9.446 1.00 74.31 H new ATOM 0 HG21 VAL A 16 14.563 -18.572 12.069 1.00 21.11 H new ATOM 0 HG22 VAL A 16 13.108 -19.124 11.206 1.00 21.11 H new ATOM 0 HG23 VAL A 16 13.346 -19.555 12.916 1.00 21.11 H new ATOM 249 N ALA A 17 11.627 -22.521 12.633 1.00 64.31 N ATOM 250 CA ALA A 17 10.831 -22.780 13.826 1.00 5.13 C ATOM 251 C ALA A 17 10.519 -24.266 13.966 1.00 14.21 C ATOM 252 O ALA A 17 10.383 -24.778 15.076 1.00 31.54 O ATOM 253 CB ALA A 17 9.545 -21.969 13.788 1.00 13.25 C ATOM 0 H ALA A 17 11.154 -22.737 11.756 1.00 64.31 H new ATOM 0 HA ALA A 17 11.414 -22.475 14.695 1.00 5.13 H new ATOM 0 HB1 ALA A 17 8.960 -22.172 14.685 1.00 13.25 H new ATOM 0 HB2 ALA A 17 9.786 -20.907 13.745 1.00 13.25 H new ATOM 0 HB3 ALA A 17 8.966 -22.246 12.907 1.00 13.25 H new ATOM 259 N GLU A 18 10.405 -24.951 12.833 1.00 73.23 N ATOM 260 CA GLU A 18 10.106 -26.378 12.831 1.00 71.44 C ATOM 261 C GLU A 18 10.866 -27.092 11.716 1.00 52.31 C ATOM 262 O GLU A 18 11.329 -26.463 10.764 1.00 52.32 O ATOM 263 CB GLU A 18 8.602 -26.607 12.665 1.00 61.02 C ATOM 264 CG GLU A 18 8.022 -25.963 11.417 1.00 44.51 C ATOM 265 CD GLU A 18 6.546 -25.647 11.555 1.00 33.05 C ATOM 266 OE1 GLU A 18 5.778 -26.557 11.933 1.00 62.10 O ATOM 267 OE2 GLU A 18 6.158 -24.491 11.286 1.00 34.25 O ATOM 0 H GLU A 18 10.515 -24.541 11.905 1.00 73.23 H new ATOM 0 HA GLU A 18 10.426 -26.791 13.788 1.00 71.44 H new ATOM 0 HB2 GLU A 18 8.408 -27.679 12.634 1.00 61.02 H new ATOM 0 HB3 GLU A 18 8.085 -26.214 13.540 1.00 61.02 H new ATOM 0 HG2 GLU A 18 8.567 -25.045 11.200 1.00 44.51 H new ATOM 0 HG3 GLU A 18 8.169 -26.630 10.567 1.00 44.51 H new ATOM 274 N HIS A 19 10.991 -28.409 11.842 1.00 31.10 N ATOM 275 CA HIS A 19 11.695 -29.209 10.846 1.00 74.02 C ATOM 276 C HIS A 19 10.808 -30.340 10.332 1.00 1.50 C ATOM 277 O HIS A 19 10.436 -31.240 11.083 1.00 14.11 O ATOM 278 CB HIS A 19 12.981 -29.784 11.439 1.00 45.42 C ATOM 279 CG HIS A 19 13.892 -28.743 12.016 1.00 73.53 C ATOM 280 ND1 HIS A 19 14.251 -27.598 11.337 1.00 12.25 N ATOM 281 CD2 HIS A 19 14.515 -28.680 13.215 1.00 5.12 C ATOM 282 CE1 HIS A 19 15.057 -26.875 12.094 1.00 24.42 C ATOM 283 NE2 HIS A 19 15.234 -27.510 13.239 1.00 14.33 N ATOM 0 H HIS A 19 10.614 -28.945 12.624 1.00 31.10 H new ATOM 0 HA HIS A 19 11.949 -28.560 10.008 1.00 74.02 H new ATOM 0 HB2 HIS A 19 12.723 -30.502 12.218 1.00 45.42 H new ATOM 0 HB3 HIS A 19 13.515 -30.333 10.664 1.00 45.42 H new ATOM 0 HD2 HIS A 19 14.458 -29.413 14.006 1.00 5.12 H new ATOM 0 HE1 HIS A 19 15.496 -25.926 11.823 1.00 24.42 H new ATOM 0 HE2 HIS A 19 15.811 -27.184 14.015 1.00 14.33 H new ATOM 291 N GLY A 20 10.473 -30.285 9.046 1.00 23.13 N ATOM 292 CA GLY A 20 9.633 -31.309 8.455 1.00 75.52 C ATOM 293 C GLY A 20 9.221 -30.973 7.035 1.00 31.22 C ATOM 294 O GLY A 20 9.733 -30.025 6.441 1.00 51.53 O ATOM 0 H GLY A 20 10.769 -29.550 8.404 1.00 23.13 H new ATOM 0 HA2 GLY A 20 10.166 -32.260 8.460 1.00 75.52 H new ATOM 0 HA3 GLY A 20 8.741 -31.441 9.067 1.00 75.52 H new ATOM 298 N VAL A 21 8.294 -31.754 6.489 1.00 51.32 N ATOM 299 CA VAL A 21 7.814 -31.534 5.130 1.00 70.33 C ATOM 300 C VAL A 21 6.318 -31.241 5.116 1.00 70.23 C ATOM 301 O VAL A 21 5.849 -30.396 4.354 1.00 33.04 O ATOM 302 CB VAL A 21 8.096 -32.753 4.231 1.00 35.44 C ATOM 303 CG1 VAL A 21 7.495 -34.013 4.837 1.00 42.02 C ATOM 304 CG2 VAL A 21 7.556 -32.517 2.829 1.00 44.13 C ATOM 0 H VAL A 21 7.861 -32.544 6.967 1.00 51.32 H new ATOM 0 HA VAL A 21 8.354 -30.671 4.739 1.00 70.33 H new ATOM 0 HB VAL A 21 9.175 -32.890 4.162 1.00 35.44 H new ATOM 0 HG11 VAL A 21 7.704 -34.864 4.189 1.00 42.02 H new ATOM 0 HG12 VAL A 21 7.933 -34.189 5.819 1.00 42.02 H new ATOM 0 HG13 VAL A 21 6.417 -33.890 4.938 1.00 42.02 H new ATOM 0 HG21 VAL A 21 7.764 -33.388 2.208 1.00 44.13 H new ATOM 0 HG22 VAL A 21 6.479 -32.354 2.876 1.00 44.13 H new ATOM 0 HG23 VAL A 21 8.037 -31.640 2.397 1.00 44.13 H new ATOM 314 N GLU A 22 5.574 -31.945 5.963 1.00 25.44 N ATOM 315 CA GLU A 22 4.131 -31.760 6.048 1.00 74.33 C ATOM 316 C GLU A 22 3.790 -30.457 6.765 1.00 42.01 C ATOM 317 O GLU A 22 3.002 -29.651 6.270 1.00 74.51 O ATOM 318 CB GLU A 22 3.484 -32.940 6.777 1.00 65.21 C ATOM 319 CG GLU A 22 3.209 -34.134 5.878 1.00 0.02 C ATOM 320 CD GLU A 22 2.108 -33.864 4.871 1.00 61.21 C ATOM 321 OE1 GLU A 22 1.040 -33.364 5.281 1.00 54.03 O ATOM 322 OE2 GLU A 22 2.314 -34.153 3.674 1.00 65.21 O ATOM 0 H GLU A 22 5.947 -32.649 6.600 1.00 25.44 H new ATOM 0 HA GLU A 22 3.738 -31.710 5.033 1.00 74.33 H new ATOM 0 HB2 GLU A 22 4.135 -33.253 7.593 1.00 65.21 H new ATOM 0 HB3 GLU A 22 2.547 -32.610 7.225 1.00 65.21 H new ATOM 0 HG2 GLU A 22 4.123 -34.403 5.348 1.00 0.02 H new ATOM 0 HG3 GLU A 22 2.932 -34.991 6.492 1.00 0.02 H new ATOM 329 N ARG A 23 4.390 -30.258 7.934 1.00 40.41 N ATOM 330 CA ARG A 23 4.150 -29.054 8.721 1.00 54.15 C ATOM 331 C ARG A 23 4.604 -27.810 7.963 1.00 54.42 C ATOM 332 O ARG A 23 3.962 -26.762 8.032 1.00 41.43 O ATOM 333 CB ARG A 23 4.879 -29.142 10.062 1.00 3.52 C ATOM 334 CG ARG A 23 4.137 -29.959 11.107 1.00 62.02 C ATOM 335 CD ARG A 23 4.936 -30.072 12.396 1.00 73.30 C ATOM 336 NE ARG A 23 6.028 -31.035 12.280 1.00 10.25 N ATOM 337 CZ ARG A 23 6.918 -31.255 13.242 1.00 61.24 C ATOM 338 NH1 ARG A 23 6.845 -30.585 14.383 1.00 22.45 N ATOM 339 NH2 ARG A 23 7.883 -32.148 13.062 1.00 45.44 N ATOM 0 H ARG A 23 5.046 -30.915 8.357 1.00 40.41 H new ATOM 0 HA ARG A 23 3.078 -28.976 8.903 1.00 54.15 H new ATOM 0 HB2 ARG A 23 5.864 -29.581 9.902 1.00 3.52 H new ATOM 0 HB3 ARG A 23 5.038 -28.134 10.446 1.00 3.52 H new ATOM 0 HG2 ARG A 23 3.172 -29.496 11.315 1.00 62.02 H new ATOM 0 HG3 ARG A 23 3.934 -30.956 10.715 1.00 62.02 H new ATOM 0 HD2 ARG A 23 5.341 -29.095 12.658 1.00 73.30 H new ATOM 0 HD3 ARG A 23 4.273 -30.371 13.208 1.00 73.30 H new ATOM 0 HE ARG A 23 6.112 -31.567 11.414 1.00 10.25 H new ATOM 0 HH11 ARG A 23 6.104 -29.898 14.525 1.00 22.45 H new ATOM 0 HH12 ARG A 23 7.530 -30.756 15.120 1.00 22.45 H new ATOM 0 HH21 ARG A 23 7.942 -32.666 12.185 1.00 45.44 H new ATOM 0 HH22 ARG A 23 8.566 -32.317 13.801 1.00 45.44 H new ATOM 353 N GLN A 24 5.713 -27.934 7.242 1.00 61.13 N ATOM 354 CA GLN A 24 6.253 -26.819 6.473 1.00 72.14 C ATOM 355 C GLN A 24 5.255 -26.351 5.418 1.00 30.34 C ATOM 356 O GLN A 24 4.877 -25.180 5.384 1.00 61.22 O ATOM 357 CB GLN A 24 7.568 -27.223 5.804 1.00 51.33 C ATOM 358 CG GLN A 24 8.542 -26.068 5.631 1.00 72.43 C ATOM 359 CD GLN A 24 9.258 -25.711 6.918 1.00 14.33 C ATOM 360 OE1 GLN A 24 8.664 -25.140 7.834 1.00 22.31 O ATOM 361 NE2 GLN A 24 10.540 -26.045 6.995 1.00 4.04 N ATOM 0 H GLN A 24 6.255 -28.795 7.174 1.00 61.13 H new ATOM 0 HA GLN A 24 6.441 -25.994 7.160 1.00 72.14 H new ATOM 0 HB2 GLN A 24 8.044 -28.003 6.398 1.00 51.33 H new ATOM 0 HB3 GLN A 24 7.351 -27.654 4.827 1.00 51.33 H new ATOM 0 HG2 GLN A 24 9.278 -26.329 4.871 1.00 72.43 H new ATOM 0 HG3 GLN A 24 8.002 -25.194 5.265 1.00 72.43 H new ATOM 0 HE21 GLN A 24 10.992 -26.517 6.212 1.00 4.04 H new ATOM 0 HE22 GLN A 24 11.073 -25.830 7.837 1.00 4.04 H new ATOM 370 N ARG A 25 4.832 -27.274 4.560 1.00 4.12 N ATOM 371 CA ARG A 25 3.879 -26.955 3.504 1.00 65.32 C ATOM 372 C ARG A 25 2.598 -26.367 4.087 1.00 41.32 C ATOM 373 O ARG A 25 1.887 -25.617 3.418 1.00 40.15 O ATOM 374 CB ARG A 25 3.553 -28.207 2.688 1.00 60.25 C ATOM 375 CG ARG A 25 3.156 -27.911 1.251 1.00 61.05 C ATOM 376 CD ARG A 25 4.368 -27.880 0.333 1.00 43.11 C ATOM 377 NE ARG A 25 3.990 -27.938 -1.076 1.00 54.14 N ATOM 378 CZ ARG A 25 3.565 -29.043 -1.678 1.00 61.34 C ATOM 379 NH1 ARG A 25 3.465 -30.176 -0.997 1.00 62.43 N ATOM 380 NH2 ARG A 25 3.239 -29.016 -2.964 1.00 72.53 N ATOM 0 H ARG A 25 5.134 -28.248 4.576 1.00 4.12 H new ATOM 0 HA ARG A 25 4.334 -26.211 2.850 1.00 65.32 H new ATOM 0 HB2 ARG A 25 4.421 -28.866 2.688 1.00 60.25 H new ATOM 0 HB3 ARG A 25 2.742 -28.748 3.176 1.00 60.25 H new ATOM 0 HG2 ARG A 25 2.454 -28.669 0.903 1.00 61.05 H new ATOM 0 HG3 ARG A 25 2.639 -26.952 1.205 1.00 61.05 H new ATOM 0 HD2 ARG A 25 4.939 -26.970 0.518 1.00 43.11 H new ATOM 0 HD3 ARG A 25 5.022 -28.720 0.568 1.00 43.11 H new ATOM 0 HE ARG A 25 4.056 -27.083 -1.628 1.00 54.14 H new ATOM 0 HH11 ARG A 25 3.715 -30.201 -0.008 1.00 62.43 H new ATOM 0 HH12 ARG A 25 3.138 -31.023 -1.462 1.00 62.43 H new ATOM 0 HH21 ARG A 25 3.315 -28.146 -3.491 1.00 72.53 H new ATOM 0 HH22 ARG A 25 2.913 -29.865 -3.425 1.00 72.53 H new ATOM 394 N ARG A 26 2.310 -26.712 5.337 1.00 31.14 N ATOM 395 CA ARG A 26 1.114 -26.220 6.010 1.00 53.33 C ATOM 396 C ARG A 26 1.334 -24.809 6.548 1.00 25.12 C ATOM 397 O ARG A 26 0.471 -23.941 6.419 1.00 74.23 O ATOM 398 CB ARG A 26 0.722 -27.158 7.153 1.00 64.02 C ATOM 399 CG ARG A 26 -0.737 -27.045 7.561 1.00 75.44 C ATOM 400 CD ARG A 26 -1.001 -27.743 8.886 1.00 71.33 C ATOM 401 NE ARG A 26 -0.681 -29.167 8.828 1.00 43.02 N ATOM 402 CZ ARG A 26 -0.724 -29.974 9.882 1.00 12.53 C ATOM 403 NH1 ARG A 26 -1.073 -29.499 11.070 1.00 14.01 N ATOM 404 NH2 ARG A 26 -0.419 -31.258 9.750 1.00 45.12 N ATOM 0 H ARG A 26 2.889 -27.331 5.905 1.00 31.14 H new ATOM 0 HA ARG A 26 0.304 -26.190 5.281 1.00 53.33 H new ATOM 0 HB2 ARG A 26 0.928 -28.186 6.855 1.00 64.02 H new ATOM 0 HB3 ARG A 26 1.350 -26.945 8.018 1.00 64.02 H new ATOM 0 HG2 ARG A 26 -1.013 -25.994 7.641 1.00 75.44 H new ATOM 0 HG3 ARG A 26 -1.367 -27.482 6.786 1.00 75.44 H new ATOM 0 HD2 ARG A 26 -0.409 -27.270 9.669 1.00 71.33 H new ATOM 0 HD3 ARG A 26 -2.049 -27.618 9.159 1.00 71.33 H new ATOM 0 HE ARG A 26 -0.410 -29.564 7.928 1.00 43.02 H new ATOM 0 HH11 ARG A 26 -1.309 -28.512 11.175 1.00 14.01 H new ATOM 0 HH12 ARG A 26 -1.105 -30.120 11.878 1.00 14.01 H new ATOM 0 HH21 ARG A 26 -0.151 -31.627 8.838 1.00 45.12 H new ATOM 0 HH22 ARG A 26 -0.453 -31.876 10.561 1.00 45.12 H new ATOM 418 N CYS A 27 2.497 -24.588 7.153 1.00 13.51 N ATOM 419 CA CYS A 27 2.832 -23.284 7.713 1.00 52.45 C ATOM 420 C CYS A 27 3.012 -22.247 6.607 1.00 71.41 C ATOM 421 O CYS A 27 2.743 -21.063 6.804 1.00 51.20 O ATOM 422 CB CYS A 27 4.108 -23.378 8.551 1.00 0.11 C ATOM 423 SG CYS A 27 4.729 -21.771 9.144 1.00 55.01 S ATOM 0 H CYS A 27 3.223 -25.295 7.268 1.00 13.51 H new ATOM 0 HA CYS A 27 2.008 -22.968 8.353 1.00 52.45 H new ATOM 0 HB2 CYS A 27 3.919 -24.022 9.410 1.00 0.11 H new ATOM 0 HB3 CYS A 27 4.885 -23.859 7.957 1.00 0.11 H new ATOM 428 N GLN A 28 3.468 -22.703 5.445 1.00 63.31 N ATOM 429 CA GLN A 28 3.685 -21.816 4.308 1.00 14.24 C ATOM 430 C GLN A 28 2.378 -21.551 3.568 1.00 13.22 C ATOM 431 O GLN A 28 2.197 -20.490 2.971 1.00 35.12 O ATOM 432 CB GLN A 28 4.713 -22.420 3.351 1.00 3.10 C ATOM 433 CG GLN A 28 4.172 -23.578 2.528 1.00 51.52 C ATOM 434 CD GLN A 28 5.232 -24.218 1.653 1.00 11.51 C ATOM 435 OE1 GLN A 28 5.106 -24.251 0.429 1.00 52.44 O ATOM 436 NE2 GLN A 28 6.285 -24.730 2.278 1.00 21.53 N ATOM 0 H GLN A 28 3.694 -23.681 5.266 1.00 63.31 H new ATOM 0 HA GLN A 28 4.066 -20.868 4.687 1.00 14.24 H new ATOM 0 HB2 GLN A 28 5.070 -21.642 2.677 1.00 3.10 H new ATOM 0 HB3 GLN A 28 5.573 -22.764 3.925 1.00 3.10 H new ATOM 0 HG2 GLN A 28 3.756 -24.331 3.197 1.00 51.52 H new ATOM 0 HG3 GLN A 28 3.355 -23.222 1.901 1.00 51.52 H new ATOM 0 HE21 GLN A 28 6.348 -24.680 3.295 1.00 21.53 H new ATOM 0 HE22 GLN A 28 7.031 -25.173 1.741 1.00 21.53 H new ATOM 445 N GLN A 29 1.471 -22.522 3.612 1.00 42.21 N ATOM 446 CA GLN A 29 0.182 -22.393 2.944 1.00 55.20 C ATOM 447 C GLN A 29 -0.767 -21.517 3.756 1.00 30.43 C ATOM 448 O GLN A 29 -1.430 -20.633 3.214 1.00 75.41 O ATOM 449 CB GLN A 29 -0.442 -23.772 2.722 1.00 10.14 C ATOM 450 CG GLN A 29 -0.053 -24.410 1.398 1.00 15.43 C ATOM 451 CD GLN A 29 -0.920 -25.604 1.049 1.00 2.31 C ATOM 452 OE1 GLN A 29 -1.779 -26.012 1.831 1.00 2.12 O ATOM 453 NE2 GLN A 29 -0.699 -26.171 -0.131 1.00 25.22 N ATOM 0 H GLN A 29 1.605 -23.406 4.103 1.00 42.21 H new ATOM 0 HA GLN A 29 0.348 -21.918 1.977 1.00 55.20 H new ATOM 0 HB2 GLN A 29 -0.143 -24.432 3.536 1.00 10.14 H new ATOM 0 HB3 GLN A 29 -1.527 -23.682 2.767 1.00 10.14 H new ATOM 0 HG2 GLN A 29 -0.129 -23.666 0.605 1.00 15.43 H new ATOM 0 HG3 GLN A 29 0.990 -24.724 1.443 1.00 15.43 H new ATOM 0 HE21 GLN A 29 0.024 -25.800 -0.748 1.00 25.22 H new ATOM 0 HE22 GLN A 29 -1.252 -26.978 -0.421 1.00 25.22 H new ATOM 462 N VAL A 30 -0.827 -21.769 5.060 1.00 22.41 N ATOM 463 CA VAL A 30 -1.694 -21.004 5.948 1.00 42.22 C ATOM 464 C VAL A 30 -1.273 -19.539 5.998 1.00 30.32 C ATOM 465 O VAL A 30 -2.104 -18.639 5.879 1.00 52.43 O ATOM 466 CB VAL A 30 -1.683 -21.579 7.376 1.00 21.25 C ATOM 467 CG1 VAL A 30 -2.572 -20.752 8.292 1.00 3.43 C ATOM 468 CG2 VAL A 30 -2.122 -23.036 7.367 1.00 0.42 C ATOM 0 H VAL A 30 -0.285 -22.497 5.525 1.00 22.41 H new ATOM 0 HA VAL A 30 -2.704 -21.076 5.544 1.00 42.22 H new ATOM 0 HB VAL A 30 -0.664 -21.532 7.760 1.00 21.25 H new ATOM 0 HG11 VAL A 30 -2.551 -21.174 9.297 1.00 3.43 H new ATOM 0 HG12 VAL A 30 -2.208 -19.725 8.322 1.00 3.43 H new ATOM 0 HG13 VAL A 30 -3.594 -20.764 7.914 1.00 3.43 H new ATOM 0 HG21 VAL A 30 -2.108 -23.426 8.385 1.00 0.42 H new ATOM 0 HG22 VAL A 30 -3.132 -23.109 6.964 1.00 0.42 H new ATOM 0 HG23 VAL A 30 -1.440 -23.618 6.746 1.00 0.42 H new ATOM 478 N CYS A 31 0.023 -19.308 6.176 1.00 43.34 N ATOM 479 CA CYS A 31 0.556 -17.952 6.242 1.00 64.41 C ATOM 480 C CYS A 31 0.366 -17.227 4.913 1.00 70.32 C ATOM 481 O CYS A 31 -0.049 -16.069 4.881 1.00 61.34 O ATOM 482 CB CYS A 31 2.041 -17.983 6.610 1.00 20.44 C ATOM 483 SG CYS A 31 2.606 -16.525 7.545 1.00 52.04 S ATOM 0 H CYS A 31 0.724 -20.042 6.277 1.00 43.34 H new ATOM 0 HA CYS A 31 0.008 -17.410 7.013 1.00 64.41 H new ATOM 0 HB2 CYS A 31 2.240 -18.878 7.199 1.00 20.44 H new ATOM 0 HB3 CYS A 31 2.629 -18.066 5.696 1.00 20.44 H new ATOM 488 N GLU A 32 0.672 -17.918 3.819 1.00 42.00 N ATOM 489 CA GLU A 32 0.535 -17.339 2.488 1.00 61.24 C ATOM 490 C GLU A 32 -0.917 -16.966 2.204 1.00 50.15 C ATOM 491 O GLU A 32 -1.210 -15.853 1.767 1.00 51.34 O ATOM 492 CB GLU A 32 1.038 -18.320 1.427 1.00 71.35 C ATOM 493 CG GLU A 32 0.951 -17.781 0.009 1.00 41.32 C ATOM 494 CD GLU A 32 1.608 -18.697 -1.005 1.00 51.14 C ATOM 495 OE1 GLU A 32 2.038 -19.803 -0.616 1.00 11.40 O ATOM 496 OE2 GLU A 32 1.691 -18.308 -2.189 1.00 43.52 O ATOM 0 H GLU A 32 1.016 -18.878 3.828 1.00 42.00 H new ATOM 0 HA GLU A 32 1.139 -16.432 2.450 1.00 61.24 H new ATOM 0 HB2 GLU A 32 2.074 -18.578 1.645 1.00 71.35 H new ATOM 0 HB3 GLU A 32 0.459 -19.241 1.493 1.00 71.35 H new ATOM 0 HG2 GLU A 32 -0.096 -17.641 -0.259 1.00 41.32 H new ATOM 0 HG3 GLU A 32 1.425 -16.800 -0.033 1.00 41.32 H new ATOM 503 N LYS A 33 -1.823 -17.905 2.454 1.00 0.13 N ATOM 504 CA LYS A 33 -3.245 -17.677 2.227 1.00 11.11 C ATOM 505 C LYS A 33 -3.726 -16.442 2.982 1.00 4.24 C ATOM 506 O LYS A 33 -4.593 -15.710 2.506 1.00 51.23 O ATOM 507 CB LYS A 33 -4.055 -18.901 2.662 1.00 43.42 C ATOM 508 CG LYS A 33 -5.540 -18.783 2.368 1.00 12.32 C ATOM 509 CD LYS A 33 -5.866 -19.228 0.952 1.00 1.04 C ATOM 510 CE LYS A 33 -6.114 -20.727 0.883 1.00 52.02 C ATOM 511 NZ LYS A 33 -6.774 -21.121 -0.393 1.00 33.24 N ATOM 0 H LYS A 33 -1.597 -18.832 2.814 1.00 0.13 H new ATOM 0 HA LYS A 33 -3.394 -17.510 1.160 1.00 11.11 H new ATOM 0 HB2 LYS A 33 -3.662 -19.784 2.158 1.00 43.42 H new ATOM 0 HB3 LYS A 33 -3.916 -19.057 3.732 1.00 43.42 H new ATOM 0 HG2 LYS A 33 -6.102 -19.389 3.079 1.00 12.32 H new ATOM 0 HG3 LYS A 33 -5.858 -17.750 2.508 1.00 12.32 H new ATOM 0 HD2 LYS A 33 -6.748 -18.695 0.596 1.00 1.04 H new ATOM 0 HD3 LYS A 33 -5.044 -18.963 0.288 1.00 1.04 H new ATOM 0 HE2 LYS A 33 -5.167 -21.257 0.981 1.00 52.02 H new ATOM 0 HE3 LYS A 33 -6.738 -21.031 1.724 1.00 52.02 H new ATOM 0 HZ1 LYS A 33 -6.926 -22.150 -0.402 1.00 33.24 H new ATOM 0 HZ2 LYS A 33 -7.690 -20.635 -0.475 1.00 33.24 H new ATOM 0 HZ3 LYS A 33 -6.168 -20.854 -1.194 1.00 33.24 H new ATOM 525 N ARG A 34 -3.155 -16.216 4.161 1.00 13.33 N ATOM 526 CA ARG A 34 -3.526 -15.069 4.982 1.00 43.12 C ATOM 527 C ARG A 34 -3.058 -13.767 4.339 1.00 40.43 C ATOM 528 O ARG A 34 -3.750 -12.749 4.397 1.00 21.21 O ATOM 529 CB ARG A 34 -2.926 -15.202 6.383 1.00 73.41 C ATOM 530 CG ARG A 34 -3.768 -16.045 7.328 1.00 43.24 C ATOM 531 CD ARG A 34 -3.198 -16.037 8.738 1.00 73.44 C ATOM 532 NE ARG A 34 -3.072 -14.683 9.270 1.00 75.30 N ATOM 533 CZ ARG A 34 -2.403 -14.389 10.379 1.00 40.22 C ATOM 534 NH1 ARG A 34 -1.802 -15.348 11.069 1.00 63.33 N ATOM 535 NH2 ARG A 34 -2.334 -13.132 10.799 1.00 25.35 N ATOM 0 H ARG A 34 -2.434 -16.811 4.569 1.00 13.33 H new ATOM 0 HA ARG A 34 -4.613 -15.046 5.060 1.00 43.12 H new ATOM 0 HB2 ARG A 34 -1.932 -15.643 6.303 1.00 73.41 H new ATOM 0 HB3 ARG A 34 -2.800 -14.208 6.811 1.00 73.41 H new ATOM 0 HG2 ARG A 34 -4.789 -15.665 7.345 1.00 43.24 H new ATOM 0 HG3 ARG A 34 -3.816 -17.070 6.959 1.00 43.24 H new ATOM 0 HD2 ARG A 34 -3.841 -16.625 9.392 1.00 73.44 H new ATOM 0 HD3 ARG A 34 -2.220 -16.518 8.736 1.00 73.44 H new ATOM 0 HE ARG A 34 -3.522 -13.922 8.762 1.00 75.30 H new ATOM 0 HH11 ARG A 34 -1.853 -16.315 10.749 1.00 63.33 H new ATOM 0 HH12 ARG A 34 -1.289 -15.119 11.920 1.00 63.33 H new ATOM 0 HH21 ARG A 34 -2.795 -12.392 10.270 1.00 25.35 H new ATOM 0 HH22 ARG A 34 -1.820 -12.906 11.651 1.00 25.35 H new ATOM 549 N LEU A 35 -1.880 -13.805 3.726 1.00 22.32 N ATOM 550 CA LEU A 35 -1.319 -12.628 3.072 1.00 24.21 C ATOM 551 C LEU A 35 -2.238 -12.133 1.961 1.00 40.45 C ATOM 552 O LEU A 35 -2.725 -11.002 2.002 1.00 65.54 O ATOM 553 CB LEU A 35 0.064 -12.948 2.501 1.00 20.33 C ATOM 554 CG LEU A 35 0.660 -11.901 1.560 1.00 24.20 C ATOM 555 CD1 LEU A 35 0.964 -10.616 2.315 1.00 72.24 C ATOM 556 CD2 LEU A 35 1.917 -12.439 0.892 1.00 44.02 C ATOM 0 H LEU A 35 -1.295 -14.638 3.668 1.00 22.32 H new ATOM 0 HA LEU A 35 -1.224 -11.839 3.818 1.00 24.21 H new ATOM 0 HB2 LEU A 35 0.753 -13.094 3.333 1.00 20.33 H new ATOM 0 HB3 LEU A 35 0.004 -13.896 1.966 1.00 20.33 H new ATOM 0 HG LEU A 35 -0.073 -11.678 0.785 1.00 24.20 H new ATOM 0 HD11 LEU A 35 1.388 -9.882 1.629 1.00 72.24 H new ATOM 0 HD12 LEU A 35 0.044 -10.221 2.746 1.00 72.24 H new ATOM 0 HD13 LEU A 35 1.679 -10.823 3.112 1.00 72.24 H new ATOM 0 HD21 LEU A 35 2.328 -11.681 0.226 1.00 44.02 H new ATOM 0 HD22 LEU A 35 2.655 -12.691 1.654 1.00 44.02 H new ATOM 0 HD23 LEU A 35 1.670 -13.332 0.317 1.00 44.02 H new ATOM 568 N ARG A 36 -2.473 -12.986 0.969 1.00 31.45 N ATOM 569 CA ARG A 36 -3.335 -12.636 -0.153 1.00 11.43 C ATOM 570 C ARG A 36 -4.709 -12.187 0.337 1.00 71.14 C ATOM 571 O ARG A 36 -5.303 -11.262 -0.216 1.00 74.32 O ATOM 572 CB ARG A 36 -3.483 -13.827 -1.101 1.00 54.42 C ATOM 573 CG ARG A 36 -3.911 -15.109 -0.406 1.00 63.13 C ATOM 574 CD ARG A 36 -4.003 -16.269 -1.385 1.00 53.04 C ATOM 575 NE ARG A 36 -5.266 -16.266 -2.119 1.00 61.14 N ATOM 576 CZ ARG A 36 -5.606 -17.200 -3.000 1.00 61.34 C ATOM 577 NH1 ARG A 36 -4.782 -18.207 -3.255 1.00 61.31 N ATOM 578 NH2 ARG A 36 -6.773 -17.129 -3.628 1.00 43.32 N ATOM 0 H ARG A 36 -2.078 -13.925 0.920 1.00 31.45 H new ATOM 0 HA ARG A 36 -2.872 -11.809 -0.691 1.00 11.43 H new ATOM 0 HB2 ARG A 36 -4.214 -13.579 -1.871 1.00 54.42 H new ATOM 0 HB3 ARG A 36 -2.533 -13.998 -1.607 1.00 54.42 H new ATOM 0 HG2 ARG A 36 -3.198 -15.352 0.382 1.00 63.13 H new ATOM 0 HG3 ARG A 36 -4.878 -14.959 0.074 1.00 63.13 H new ATOM 0 HD2 ARG A 36 -3.174 -16.215 -2.090 1.00 53.04 H new ATOM 0 HD3 ARG A 36 -3.900 -17.209 -0.844 1.00 53.04 H new ATOM 0 HE ARG A 36 -5.923 -15.505 -1.945 1.00 61.14 H new ATOM 0 HH11 ARG A 36 -3.884 -18.266 -2.774 1.00 61.31 H new ATOM 0 HH12 ARG A 36 -5.046 -18.923 -3.932 1.00 61.31 H new ATOM 0 HH21 ARG A 36 -7.410 -16.356 -3.434 1.00 43.32 H new ATOM 0 HH22 ARG A 36 -7.033 -17.847 -4.304 1.00 43.32 H new ATOM 592 N GLU A 37 -5.207 -12.850 1.376 1.00 41.20 N ATOM 593 CA GLU A 37 -6.511 -12.520 1.938 1.00 53.40 C ATOM 594 C GLU A 37 -6.471 -11.172 2.652 1.00 5.32 C ATOM 595 O GLU A 37 -7.482 -10.477 2.748 1.00 75.04 O ATOM 596 CB GLU A 37 -6.963 -13.611 2.910 1.00 14.04 C ATOM 597 CG GLU A 37 -7.436 -14.881 2.223 1.00 14.11 C ATOM 598 CD GLU A 37 -8.872 -14.785 1.745 1.00 72.31 C ATOM 599 OE1 GLU A 37 -9.621 -13.941 2.279 1.00 32.23 O ATOM 600 OE2 GLU A 37 -9.246 -15.555 0.836 1.00 74.35 O ATOM 0 H GLU A 37 -4.727 -13.618 1.845 1.00 41.20 H new ATOM 0 HA GLU A 37 -7.226 -12.456 1.117 1.00 53.40 H new ATOM 0 HB2 GLU A 37 -6.137 -13.855 3.578 1.00 14.04 H new ATOM 0 HB3 GLU A 37 -7.770 -13.221 3.530 1.00 14.04 H new ATOM 0 HG2 GLU A 37 -6.787 -15.093 1.373 1.00 14.11 H new ATOM 0 HG3 GLU A 37 -7.342 -15.720 2.913 1.00 14.11 H new ATOM 607 N ARG A 38 -5.294 -10.809 3.153 1.00 60.23 N ATOM 608 CA ARG A 38 -5.121 -9.546 3.860 1.00 61.12 C ATOM 609 C ARG A 38 -4.966 -8.389 2.877 1.00 63.53 C ATOM 610 O ARG A 38 -5.747 -7.439 2.894 1.00 32.21 O ATOM 611 CB ARG A 38 -3.900 -9.615 4.779 1.00 33.15 C ATOM 612 CG ARG A 38 -3.746 -8.399 5.679 1.00 62.34 C ATOM 613 CD ARG A 38 -4.525 -8.562 6.974 1.00 11.12 C ATOM 614 NE ARG A 38 -5.924 -8.169 6.825 1.00 63.24 N ATOM 615 CZ ARG A 38 -6.761 -8.029 7.846 1.00 1.44 C ATOM 616 NH1 ARG A 38 -6.343 -8.247 9.085 1.00 25.14 N ATOM 617 NH2 ARG A 38 -8.019 -7.668 7.630 1.00 74.12 N ATOM 0 H ARG A 38 -4.446 -11.372 3.082 1.00 60.23 H new ATOM 0 HA ARG A 38 -6.012 -9.371 4.463 1.00 61.12 H new ATOM 0 HB2 ARG A 38 -3.972 -10.509 5.399 1.00 33.15 H new ATOM 0 HB3 ARG A 38 -3.003 -9.722 4.170 1.00 33.15 H new ATOM 0 HG2 ARG A 38 -2.691 -8.244 5.905 1.00 62.34 H new ATOM 0 HG3 ARG A 38 -4.094 -7.510 5.153 1.00 62.34 H new ATOM 0 HD2 ARG A 38 -4.473 -9.601 7.300 1.00 11.12 H new ATOM 0 HD3 ARG A 38 -4.060 -7.960 7.755 1.00 11.12 H new ATOM 0 HE ARG A 38 -6.277 -7.992 5.885 1.00 63.24 H new ATOM 0 HH11 ARG A 38 -5.376 -8.523 9.256 1.00 25.14 H new ATOM 0 HH12 ARG A 38 -6.988 -8.139 9.867 1.00 25.14 H new ATOM 0 HH21 ARG A 38 -8.344 -7.498 6.678 1.00 74.12 H new ATOM 0 HH22 ARG A 38 -8.661 -7.561 8.415 1.00 74.12 H new ATOM 631 N GLU A 39 -3.952 -8.478 2.022 1.00 64.23 N ATOM 632 CA GLU A 39 -3.694 -7.438 1.033 1.00 60.13 C ATOM 633 C GLU A 39 -4.818 -7.376 0.003 1.00 73.22 C ATOM 634 O GLU A 39 -5.070 -6.331 -0.596 1.00 24.22 O ATOM 635 CB GLU A 39 -2.358 -7.690 0.331 1.00 61.41 C ATOM 636 CG GLU A 39 -2.386 -8.870 -0.626 1.00 74.13 C ATOM 637 CD GLU A 39 -1.034 -9.144 -1.255 1.00 20.11 C ATOM 638 OE1 GLU A 39 -0.157 -9.696 -0.557 1.00 72.05 O ATOM 639 OE2 GLU A 39 -0.852 -8.807 -2.443 1.00 51.43 O ATOM 0 H GLU A 39 -3.296 -9.259 1.994 1.00 64.23 H new ATOM 0 HA GLU A 39 -3.648 -6.481 1.554 1.00 60.13 H new ATOM 0 HB2 GLU A 39 -2.072 -6.794 -0.219 1.00 61.41 H new ATOM 0 HB3 GLU A 39 -1.588 -7.862 1.084 1.00 61.41 H new ATOM 0 HG2 GLU A 39 -2.720 -9.759 -0.091 1.00 74.13 H new ATOM 0 HG3 GLU A 39 -3.116 -8.678 -1.412 1.00 74.13 H new ATOM 646 N GLY A 40 -5.492 -8.505 -0.198 1.00 44.05 N ATOM 647 CA GLY A 40 -6.580 -8.558 -1.157 1.00 34.55 C ATOM 648 C GLY A 40 -7.931 -8.732 -0.490 1.00 62.23 C ATOM 649 O GLY A 40 -8.298 -9.839 -0.095 1.00 43.01 O ATOM 0 H GLY A 40 -5.304 -9.383 0.286 1.00 44.05 H new ATOM 0 HA2 GLY A 40 -6.585 -7.642 -1.748 1.00 34.55 H new ATOM 0 HA3 GLY A 40 -6.411 -9.383 -1.849 1.00 34.55 H new ATOM 653 N ARG A 41 -8.672 -7.636 -0.364 1.00 22.33 N ATOM 654 CA ARG A 41 -9.988 -7.672 0.262 1.00 31.01 C ATOM 655 C ARG A 41 -11.086 -7.818 -0.788 1.00 24.11 C ATOM 656 O ARG A 41 -12.165 -8.336 -0.503 1.00 74.34 O ATOM 657 CB ARG A 41 -10.220 -6.403 1.085 1.00 61.15 C ATOM 658 CG ARG A 41 -10.255 -5.134 0.249 1.00 3.21 C ATOM 659 CD ARG A 41 -9.999 -3.900 1.100 1.00 14.40 C ATOM 660 NE ARG A 41 -11.089 -3.648 2.040 1.00 44.34 N ATOM 661 CZ ARG A 41 -11.183 -2.547 2.777 1.00 54.32 C ATOM 662 NH1 ARG A 41 -10.259 -1.601 2.683 1.00 11.24 N ATOM 663 NH2 ARG A 41 -12.205 -2.390 3.609 1.00 23.13 N ATOM 0 H ARG A 41 -8.383 -6.713 -0.687 1.00 22.33 H new ATOM 0 HA ARG A 41 -10.024 -8.538 0.924 1.00 31.01 H new ATOM 0 HB2 ARG A 41 -11.161 -6.498 1.626 1.00 61.15 H new ATOM 0 HB3 ARG A 41 -9.431 -6.315 1.832 1.00 61.15 H new ATOM 0 HG2 ARG A 41 -9.505 -5.196 -0.540 1.00 3.21 H new ATOM 0 HG3 ARG A 41 -11.225 -5.046 -0.240 1.00 3.21 H new ATOM 0 HD2 ARG A 41 -9.067 -4.026 1.651 1.00 14.40 H new ATOM 0 HD3 ARG A 41 -9.871 -3.033 0.452 1.00 14.40 H new ATOM 0 HE ARG A 41 -11.817 -4.356 2.135 1.00 44.34 H new ATOM 0 HH11 ARG A 41 -9.473 -1.717 2.043 1.00 11.24 H new ATOM 0 HH12 ARG A 41 -10.334 -0.757 3.250 1.00 11.24 H new ATOM 0 HH21 ARG A 41 -12.919 -3.115 3.683 1.00 23.13 H new ATOM 0 HH22 ARG A 41 -12.277 -1.544 4.175 1.00 23.13 H new ATOM 677 N ARG A 42 -10.801 -7.357 -2.002 1.00 32.44 N ATOM 678 CA ARG A 42 -11.764 -7.435 -3.093 1.00 73.13 C ATOM 679 C ARG A 42 -11.508 -8.666 -3.958 1.00 42.10 C ATOM 680 O ARG A 42 -11.851 -8.688 -5.140 1.00 1.15 O ATOM 681 CB ARG A 42 -11.696 -6.171 -3.953 1.00 31.51 C ATOM 682 CG ARG A 42 -10.315 -5.900 -4.527 1.00 55.54 C ATOM 683 CD ARG A 42 -10.279 -6.142 -6.028 1.00 51.43 C ATOM 684 NE ARG A 42 -11.265 -5.331 -6.738 1.00 13.25 N ATOM 685 CZ ARG A 42 -11.099 -4.041 -7.008 1.00 2.02 C ATOM 686 NH1 ARG A 42 -9.990 -3.419 -6.630 1.00 54.24 N ATOM 687 NH2 ARG A 42 -12.042 -3.371 -7.657 1.00 40.24 N ATOM 0 H ARG A 42 -9.912 -6.926 -2.254 1.00 32.44 H new ATOM 0 HA ARG A 42 -12.760 -7.518 -2.659 1.00 73.13 H new ATOM 0 HB2 ARG A 42 -12.410 -6.260 -4.772 1.00 31.51 H new ATOM 0 HB3 ARG A 42 -12.005 -5.316 -3.352 1.00 31.51 H new ATOM 0 HG2 ARG A 42 -10.028 -4.870 -4.316 1.00 55.54 H new ATOM 0 HG3 ARG A 42 -9.583 -6.542 -4.036 1.00 55.54 H new ATOM 0 HD2 ARG A 42 -9.283 -5.916 -6.408 1.00 51.43 H new ATOM 0 HD3 ARG A 42 -10.465 -7.197 -6.229 1.00 51.43 H new ATOM 0 HE ARG A 42 -12.128 -5.780 -7.043 1.00 13.25 H new ATOM 0 HH11 ARG A 42 -9.263 -3.931 -6.131 1.00 54.24 H new ATOM 0 HH12 ARG A 42 -9.865 -2.428 -6.838 1.00 54.24 H new ATOM 0 HH21 ARG A 42 -12.896 -3.846 -7.949 1.00 40.24 H new ATOM 0 HH22 ARG A 42 -11.913 -2.380 -7.864 1.00 40.24 H new ATOM 701 N GLU A 43 -10.902 -9.687 -3.360 1.00 72.11 N ATOM 702 CA GLU A 43 -10.599 -10.920 -4.077 1.00 21.32 C ATOM 703 C GLU A 43 -11.851 -11.777 -4.240 1.00 53.32 C ATOM 704 O GLU A 43 -12.154 -12.248 -5.336 1.00 23.32 O ATOM 705 CB GLU A 43 -9.518 -11.713 -3.338 1.00 74.02 C ATOM 706 CG GLU A 43 -8.739 -12.660 -4.235 1.00 22.45 C ATOM 707 CD GLU A 43 -7.434 -13.114 -3.609 1.00 41.33 C ATOM 708 OE1 GLU A 43 -7.378 -13.226 -2.367 1.00 1.30 O ATOM 709 OE2 GLU A 43 -6.468 -13.357 -4.363 1.00 54.34 O ATOM 0 H GLU A 43 -10.612 -9.685 -2.382 1.00 72.11 H new ATOM 0 HA GLU A 43 -10.231 -10.653 -5.068 1.00 21.32 H new ATOM 0 HB2 GLU A 43 -8.823 -11.015 -2.870 1.00 74.02 H new ATOM 0 HB3 GLU A 43 -9.984 -12.286 -2.536 1.00 74.02 H new ATOM 0 HG2 GLU A 43 -9.354 -13.532 -4.458 1.00 22.45 H new ATOM 0 HG3 GLU A 43 -8.530 -12.166 -5.184 1.00 22.45 H new TER 716 GLU A 43