USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 LYS NZ :NH3+ 151:sc= 0.735 (180deg=-0.634) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.06 K(o=-0.89,f=-7.2) USER MOD Set 1.3: A 23 HIS : no HD1:sc= -0.561 K(o=-0.89,f=-1.5) USER MOD Set 2.1: A 11 HIS : no HE2:sc= -0.121 X(o=-0.37,f=-0.85) USER MOD Set 2.2: A 15 HIS : no HD1:sc= -0.251 K(o=-0.37,f=-1.4) USER MOD Single : A 1 GLY N :NH3+ -100:sc= 0.0839 (180deg=0) USER MOD Single : A 4 SER OG : rot -36:sc= 0.134 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-4.8!) USER MOD Single : A 22 ASN : amide:sc= -0.473 X(o=-0.47,f=-0.46) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 67.121 12.845 0.279 1.00 0.00 N ATOM 2 CA GLY A 1 65.811 12.691 -0.326 1.00 0.00 C ATOM 3 C GLY A 1 65.783 13.197 -1.755 1.00 0.00 C ATOM 4 O GLY A 1 66.735 13.823 -2.221 1.00 0.00 O ATOM 0 H1 GLY A 1 67.625 11.936 0.252 1.00 0.00 H new ATOM 0 H2 GLY A 1 67.665 13.558 -0.248 1.00 0.00 H new ATOM 0 H3 GLY A 1 67.013 13.152 1.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 65.525 11.639 -0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 1 65.073 13.233 0.265 1.00 0.00 H new ATOM 10 N TRP A 2 64.686 12.923 -2.452 1.00 0.00 N ATOM 11 CA TRP A 2 64.544 13.357 -3.838 1.00 0.00 C ATOM 12 C TRP A 2 64.425 14.875 -3.913 1.00 0.00 C ATOM 13 O TRP A 2 64.635 15.472 -4.969 1.00 0.00 O ATOM 14 CB TRP A 2 63.300 12.722 -4.461 1.00 0.00 C ATOM 15 CG TRP A 2 63.262 13.033 -5.923 1.00 0.00 C ATOM 16 CD1 TRP A 2 62.763 14.172 -6.460 1.00 0.00 C ATOM 17 CD2 TRP A 2 63.730 12.223 -7.039 1.00 0.00 C ATOM 18 NE1 TRP A 2 62.893 14.115 -7.838 1.00 0.00 N ATOM 19 CE2 TRP A 2 63.482 12.936 -8.247 1.00 0.00 C ATOM 20 CE3 TRP A 2 64.341 10.945 -7.125 1.00 0.00 C ATOM 21 CZ2 TRP A 2 63.829 12.401 -9.500 1.00 0.00 C ATOM 22 CZ3 TRP A 2 64.692 10.404 -8.385 1.00 0.00 C ATOM 23 CH2 TRP A 2 64.437 11.131 -9.570 1.00 0.00 C ATOM 0 H TRP A 2 63.887 12.406 -2.084 1.00 0.00 H new ATOM 0 HA TRP A 2 65.430 13.041 -4.388 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.314 11.643 -4.308 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.402 13.102 -3.974 1.00 0.00 H new ATOM 0 HD1 TRP A 2 62.333 14.992 -5.904 1.00 0.00 H new ATOM 0 HE1 TRP A 2 62.590 14.854 -8.473 1.00 0.00 H new ATOM 0 HE3 TRP A 2 64.539 10.382 -6.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 63.631 12.959 -10.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 65.157 9.431 -8.441 1.00 0.00 H new ATOM 0 HH2 TRP A 2 64.708 10.714 -10.529 1.00 0.00 H new ATOM 34 N GLY A 3 64.079 15.492 -2.788 1.00 0.00 N ATOM 35 CA GLY A 3 63.926 16.934 -2.742 1.00 0.00 C ATOM 36 C GLY A 3 62.659 17.384 -3.441 1.00 0.00 C ATOM 37 O GLY A 3 62.580 18.503 -3.945 1.00 0.00 O ATOM 0 H GLY A 3 63.901 15.016 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 3 63.906 17.265 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.789 17.407 -3.211 1.00 0.00 H new ATOM 41 N SER A 4 61.666 16.499 -3.474 1.00 0.00 N ATOM 42 CA SER A 4 60.394 16.810 -4.119 1.00 0.00 C ATOM 43 C SER A 4 59.757 18.046 -3.492 1.00 0.00 C ATOM 44 O SER A 4 60.449 18.907 -2.950 1.00 0.00 O ATOM 45 CB SER A 4 59.441 15.621 -3.992 1.00 0.00 C ATOM 46 OG SER A 4 60.127 14.429 -4.350 1.00 0.00 O ATOM 0 H SER A 4 61.717 15.566 -3.064 1.00 0.00 H new ATOM 0 HA SER A 4 60.585 17.013 -5.173 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.068 15.547 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.575 15.764 -4.638 1.00 0.00 H new ATOM 0 HG SER A 4 60.751 14.618 -5.082 1.00 0.00 H new ATOM 52 N ILE A 5 58.428 18.129 -3.571 1.00 0.00 N ATOM 53 CA ILE A 5 57.694 19.269 -3.010 1.00 0.00 C ATOM 54 C ILE A 5 56.343 18.812 -2.459 1.00 0.00 C ATOM 55 O ILE A 5 55.748 19.477 -1.612 1.00 0.00 O ATOM 56 CB ILE A 5 57.459 20.351 -4.092 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.740 20.521 -4.920 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.090 21.686 -3.428 1.00 0.00 C ATOM 59 CD1 ILE A 5 58.574 21.671 -5.923 1.00 0.00 C ATOM 0 H ILE A 5 57.838 17.425 -4.015 1.00 0.00 H new ATOM 0 HA ILE A 5 58.293 19.691 -2.203 1.00 0.00 H new ATOM 0 HB ILE A 5 56.640 20.043 -4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 5 59.584 20.723 -4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.964 19.596 -5.450 1.00 0.00 H new ATOM 0 HG21 ILE A 5 56.926 22.442 -4.196 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.179 21.561 -2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 5 57.902 22.004 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 5 59.489 21.782 -6.504 1.00 0.00 H new ATOM 0 HD12 ILE A 5 57.743 21.452 -6.593 1.00 0.00 H new ATOM 0 HD13 ILE A 5 58.372 22.597 -5.385 1.00 0.00 H new ATOM 71 N PHE A 6 55.863 17.666 -2.944 1.00 0.00 N ATOM 72 CA PHE A 6 54.579 17.125 -2.495 1.00 0.00 C ATOM 73 C PHE A 6 54.568 15.604 -2.602 1.00 0.00 C ATOM 74 O PHE A 6 53.746 14.935 -1.975 1.00 0.00 O ATOM 75 CB PHE A 6 53.446 17.703 -3.343 1.00 0.00 C ATOM 76 CG PHE A 6 53.456 19.212 -3.235 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.952 19.837 -2.074 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.971 19.997 -4.292 1.00 0.00 C ATOM 79 CE1 PHE A 6 52.961 21.247 -1.969 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.979 21.406 -4.187 1.00 0.00 C ATOM 81 CZ PHE A 6 53.474 22.030 -3.026 1.00 0.00 C ATOM 0 H PHE A 6 56.340 17.097 -3.643 1.00 0.00 H new ATOM 0 HA PHE A 6 54.435 17.405 -1.451 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.566 17.401 -4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.487 17.310 -3.005 1.00 0.00 H new ATOM 0 HD1 PHE A 6 52.559 19.238 -1.266 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.358 19.520 -5.180 1.00 0.00 H new ATOM 0 HE1 PHE A 6 52.576 21.725 -1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.371 22.006 -4.995 1.00 0.00 H new ATOM 0 HZ PHE A 6 53.480 23.107 -2.946 1.00 0.00 H new ATOM 91 N LYS A 7 55.483 15.061 -3.397 1.00 0.00 N ATOM 92 CA LYS A 7 55.563 13.616 -3.572 1.00 0.00 C ATOM 93 C LYS A 7 55.673 12.921 -2.217 1.00 0.00 C ATOM 94 O LYS A 7 54.785 12.167 -1.821 1.00 0.00 O ATOM 95 CB LYS A 7 56.776 13.258 -4.439 1.00 0.00 C ATOM 96 CG LYS A 7 56.677 11.795 -4.890 1.00 0.00 C ATOM 97 CD LYS A 7 58.013 11.346 -5.497 1.00 0.00 C ATOM 98 CE LYS A 7 58.314 12.149 -6.769 1.00 0.00 C ATOM 99 NZ LYS A 7 59.345 11.432 -7.572 1.00 0.00 N ATOM 0 H LYS A 7 56.174 15.594 -3.926 1.00 0.00 H new ATOM 0 HA LYS A 7 54.654 13.276 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.820 13.914 -5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.696 13.413 -3.876 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.421 11.160 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.878 11.684 -5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.815 11.485 -4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.975 10.282 -5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.404 12.277 -7.356 1.00 0.00 H new ATOM 0 HE3 LYS A 7 58.668 13.146 -6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.551 11.974 -8.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 60.214 11.331 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.989 10.490 -7.831 1.00 0.00 H new ATOM 113 N HIS A 8 56.771 13.182 -1.511 1.00 0.00 N ATOM 114 CA HIS A 8 56.997 12.579 -0.196 1.00 0.00 C ATOM 115 C HIS A 8 56.340 13.413 0.900 1.00 0.00 C ATOM 116 O HIS A 8 56.948 13.673 1.939 1.00 0.00 O ATOM 117 CB HIS A 8 58.499 12.477 0.075 1.00 0.00 C ATOM 118 CG HIS A 8 59.137 13.827 -0.115 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.429 15.007 0.043 1.00 0.00 N ATOM 120 CD2 HIS A 8 60.417 14.197 -0.447 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.279 16.024 -0.193 1.00 0.00 C ATOM 122 NE2 HIS A 8 60.504 15.586 -0.495 1.00 0.00 N ATOM 0 H HIS A 8 57.516 13.804 -1.824 1.00 0.00 H new ATOM 0 HA HIS A 8 56.554 11.583 -0.193 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.673 12.121 1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.952 11.751 -0.600 1.00 0.00 H new ATOM 0 HD2 HIS A 8 61.232 13.515 -0.641 1.00 0.00 H new ATOM 0 HE1 HIS A 8 59.004 17.067 -0.144 1.00 0.00 H new ATOM 0 HE2 HIS A 8 61.327 16.148 -0.714 1.00 0.00 H new ATOM 130 N GLY A 9 55.098 13.828 0.666 1.00 0.00 N ATOM 131 CA GLY A 9 54.383 14.627 1.644 1.00 0.00 C ATOM 132 C GLY A 9 52.972 14.956 1.194 1.00 0.00 C ATOM 133 O GLY A 9 52.377 15.932 1.652 1.00 0.00 O ATOM 0 H GLY A 9 54.574 13.624 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.344 14.089 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.930 15.552 1.825 1.00 0.00 H new ATOM 137 N ARG A 10 52.433 14.138 0.297 1.00 0.00 N ATOM 138 CA ARG A 10 51.080 14.357 -0.203 1.00 0.00 C ATOM 139 C ARG A 10 50.601 13.134 -0.983 1.00 0.00 C ATOM 140 O ARG A 10 49.554 13.164 -1.628 1.00 0.00 O ATOM 141 CB ARG A 10 51.054 15.612 -1.098 1.00 0.00 C ATOM 142 CG ARG A 10 49.631 16.182 -1.180 1.00 0.00 C ATOM 143 CD ARG A 10 49.640 17.458 -2.026 1.00 0.00 C ATOM 144 NE ARG A 10 48.283 18.074 -2.009 1.00 0.00 N ATOM 145 CZ ARG A 10 47.842 18.650 -0.925 1.00 0.00 C ATOM 146 NH1 ARG A 10 46.896 18.087 -0.225 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.347 19.790 -0.541 1.00 0.00 N ATOM 0 H ARG A 10 52.906 13.324 -0.096 1.00 0.00 H new ATOM 0 HA ARG A 10 50.407 14.511 0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.732 16.366 -0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.410 15.361 -2.097 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.958 15.446 -1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.256 16.399 -0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.375 18.161 -1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.933 17.226 -3.050 1.00 0.00 H new ATOM 0 HE ARG A 10 47.699 18.045 -2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.501 17.196 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.552 18.538 0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.086 20.231 -1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.002 20.241 0.307 1.00 0.00 H new ATOM 161 N HIS A 11 51.374 12.055 -0.910 1.00 0.00 N ATOM 162 CA HIS A 11 51.017 10.819 -1.604 1.00 0.00 C ATOM 163 C HIS A 11 51.605 9.631 -0.905 1.00 0.00 C ATOM 164 O HIS A 11 52.684 9.710 -0.321 1.00 0.00 O ATOM 165 CB HIS A 11 51.479 10.867 -3.063 1.00 0.00 C ATOM 166 CG HIS A 11 50.913 9.690 -3.810 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.608 8.499 -3.947 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.722 9.508 -4.468 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.838 7.660 -4.664 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.677 8.225 -5.006 1.00 0.00 N ATOM 0 H HIS A 11 52.245 12.009 -0.382 1.00 0.00 H new ATOM 0 HA HIS A 11 49.931 10.722 -1.591 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.152 11.797 -3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.568 10.852 -3.111 1.00 0.00 H new ATOM 0 HD1 HIS A 11 52.535 8.295 -3.573 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.940 10.247 -4.555 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.124 6.653 -4.930 1.00 0.00 H new ATOM 178 N ALA A 12 50.826 8.547 -0.961 1.00 0.00 N ATOM 179 CA ALA A 12 51.135 7.266 -0.329 1.00 0.00 C ATOM 180 C ALA A 12 50.997 7.389 1.158 1.00 0.00 C ATOM 181 O ALA A 12 50.432 6.526 1.825 1.00 0.00 O ATOM 182 CB ALA A 12 52.480 6.931 -0.555 1.00 0.00 C ATOM 0 H ALA A 12 49.938 8.539 -1.462 1.00 0.00 H new ATOM 0 HA ALA A 12 50.457 6.520 -0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.702 5.975 -0.081 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.661 6.854 -1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.123 7.703 -0.133 1.00 0.00 H new ATOM 188 N ALA A 13 51.301 8.615 1.635 1.00 0.00 N ATOM 189 CA ALA A 13 50.894 8.910 2.954 1.00 0.00 C ATOM 190 C ALA A 13 49.397 8.770 2.678 1.00 0.00 C ATOM 191 O ALA A 13 48.522 8.912 3.530 1.00 0.00 O ATOM 192 CB ALA A 13 51.274 10.325 3.370 1.00 0.00 C ATOM 0 H ALA A 13 51.798 9.352 1.135 1.00 0.00 H new ATOM 0 HA ALA A 13 51.316 8.309 3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.940 10.506 4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.356 10.442 3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.798 11.041 2.701 1.00 0.00 H new ATOM 198 N LYS A 14 49.203 8.392 1.351 1.00 0.00 N ATOM 199 CA LYS A 14 47.898 8.108 0.762 1.00 0.00 C ATOM 200 C LYS A 14 47.783 6.658 0.319 1.00 0.00 C ATOM 201 O LYS A 14 48.643 5.847 0.589 1.00 0.00 O ATOM 202 CB LYS A 14 47.824 8.937 -0.502 1.00 0.00 C ATOM 203 CG LYS A 14 46.382 9.061 -1.072 1.00 0.00 C ATOM 204 CD LYS A 14 46.148 10.473 -1.635 1.00 0.00 C ATOM 205 CE LYS A 14 44.854 10.491 -2.458 1.00 0.00 C ATOM 206 NZ LYS A 14 43.816 9.673 -1.769 1.00 0.00 N ATOM 0 H LYS A 14 49.973 8.287 0.691 1.00 0.00 H new ATOM 0 HA LYS A 14 47.119 8.322 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.214 9.934 -0.298 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.470 8.492 -1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.229 8.320 -1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.655 8.850 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.083 11.194 -0.820 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.991 10.771 -2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.503 11.515 -2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.040 10.096 -3.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.872 10.044 -1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.886 8.685 -2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.965 9.718 -0.741 1.00 0.00 H new ATOM 220 N HIS A 15 46.706 6.386 -0.423 1.00 0.00 N ATOM 221 CA HIS A 15 46.429 5.063 -0.988 1.00 0.00 C ATOM 222 C HIS A 15 46.920 3.950 -0.079 1.00 0.00 C ATOM 223 O HIS A 15 47.132 2.830 -0.535 1.00 0.00 O ATOM 224 CB HIS A 15 47.106 4.936 -2.357 1.00 0.00 C ATOM 225 CG HIS A 15 46.442 5.865 -3.338 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.162 6.357 -3.139 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.867 6.395 -4.532 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.863 7.146 -4.187 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.868 7.204 -5.065 1.00 0.00 N ATOM 0 H HIS A 15 45.997 7.083 -0.650 1.00 0.00 H new ATOM 0 HA HIS A 15 45.348 4.964 -1.091 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.166 5.177 -2.273 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.040 3.908 -2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.829 6.212 -4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 15 43.925 7.669 -4.304 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.897 7.729 -5.939 1.00 0.00 H new ATOM 237 N ILE A 16 47.092 4.278 1.198 1.00 0.00 N ATOM 238 CA ILE A 16 47.560 3.334 2.183 1.00 0.00 C ATOM 239 C ILE A 16 47.850 4.049 3.452 1.00 0.00 C ATOM 240 O ILE A 16 47.505 3.611 4.545 1.00 0.00 O ATOM 241 CB ILE A 16 48.793 2.514 1.691 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.434 1.745 2.871 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.853 3.450 1.051 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.484 0.721 2.371 1.00 0.00 C ATOM 0 H ILE A 16 46.908 5.210 1.570 1.00 0.00 H new ATOM 0 HA ILE A 16 46.769 2.604 2.355 1.00 0.00 H new ATOM 0 HB ILE A 16 48.447 1.802 0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.907 2.451 3.554 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.658 1.228 3.435 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.705 2.859 0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.413 3.970 0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.187 4.180 1.789 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.916 0.197 3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.003 0.001 1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.272 1.243 1.829 1.00 0.00 H new ATOM 256 N GLY A 17 48.378 5.197 3.281 1.00 0.00 N ATOM 257 CA GLY A 17 48.600 6.065 4.395 1.00 0.00 C ATOM 258 C GLY A 17 47.281 6.753 4.621 1.00 0.00 C ATOM 259 O GLY A 17 47.051 7.389 5.650 1.00 0.00 O ATOM 0 H GLY A 17 48.671 5.571 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.909 5.504 5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.390 6.786 4.183 1.00 0.00 H new ATOM 263 N HIS A 18 46.378 6.578 3.623 1.00 0.00 N ATOM 264 CA HIS A 18 45.030 7.150 3.704 1.00 0.00 C ATOM 265 C HIS A 18 44.059 6.119 4.293 1.00 0.00 C ATOM 266 O HIS A 18 43.148 6.489 5.034 1.00 0.00 O ATOM 267 CB HIS A 18 44.540 7.600 2.299 1.00 0.00 C ATOM 268 CG HIS A 18 44.680 9.099 2.133 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.887 9.820 1.255 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.510 10.018 2.729 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.252 11.112 1.345 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.237 11.288 2.229 1.00 0.00 N ATOM 0 H HIS A 18 46.564 6.052 2.769 1.00 0.00 H new ATOM 0 HA HIS A 18 45.063 8.024 4.354 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.116 7.089 1.528 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.498 7.311 2.163 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.260 9.790 3.472 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.803 11.910 0.772 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.692 12.165 2.483 1.00 0.00 H new ATOM 280 N ALA A 19 44.236 4.829 3.965 1.00 0.00 N ATOM 281 CA ALA A 19 43.313 3.809 4.503 1.00 0.00 C ATOM 282 C ALA A 19 43.964 2.436 4.608 1.00 0.00 C ATOM 283 O ALA A 19 43.278 1.416 4.541 1.00 0.00 O ATOM 284 CB ALA A 19 42.071 3.717 3.632 1.00 0.00 C ATOM 0 H ALA A 19 44.975 4.475 3.357 1.00 0.00 H new ATOM 0 HA ALA A 19 43.040 4.124 5.510 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.397 2.962 4.038 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.566 4.683 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.358 3.440 2.618 1.00 0.00 H new ATOM 290 N ALA A 20 45.274 2.412 4.787 1.00 0.00 N ATOM 291 CA ALA A 20 45.997 1.150 4.920 1.00 0.00 C ATOM 292 C ALA A 20 45.865 0.284 3.665 1.00 0.00 C ATOM 293 O ALA A 20 46.541 -0.737 3.545 1.00 0.00 O ATOM 294 CB ALA A 20 45.474 0.385 6.131 1.00 0.00 C ATOM 0 H ALA A 20 45.860 3.245 4.844 1.00 0.00 H new ATOM 0 HA ALA A 20 47.053 1.383 5.054 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.015 -0.556 6.228 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.621 0.983 7.030 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.411 0.181 6.001 1.00 0.00 H new ATOM 300 N VAL A 21 44.990 0.680 2.733 1.00 0.00 N ATOM 301 CA VAL A 21 44.788 -0.095 1.505 1.00 0.00 C ATOM 302 C VAL A 21 44.326 0.800 0.353 1.00 0.00 C ATOM 303 O VAL A 21 44.505 0.447 -0.811 1.00 0.00 O ATOM 304 CB VAL A 21 43.722 -1.199 1.714 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.517 -1.976 0.403 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.184 -2.165 2.814 1.00 0.00 C ATOM 0 H VAL A 21 44.418 1.521 2.804 1.00 0.00 H new ATOM 0 HA VAL A 21 45.749 -0.547 1.257 1.00 0.00 H new ATOM 0 HB VAL A 21 42.781 -0.736 2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.766 -2.752 0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.181 -1.292 -0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.458 -2.435 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.431 -2.940 2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.127 -2.626 2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.322 -1.616 3.746 1.00 0.00 H new ATOM 316 N ASN A 22 43.724 1.947 0.670 1.00 0.00 N ATOM 317 CA ASN A 22 43.242 2.841 -0.383 1.00 0.00 C ATOM 318 C ASN A 22 42.774 4.182 0.190 1.00 0.00 C ATOM 319 O ASN A 22 43.574 5.090 0.410 1.00 0.00 O ATOM 320 CB ASN A 22 42.086 2.171 -1.140 1.00 0.00 C ATOM 321 CG ASN A 22 41.530 3.132 -2.195 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.369 3.489 -2.159 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.317 3.570 -3.140 1.00 0.00 N ATOM 0 H ASN A 22 43.561 2.273 1.623 1.00 0.00 H new ATOM 0 HA ASN A 22 44.069 3.036 -1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.434 1.255 -1.617 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.298 1.887 -0.442 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.957 4.211 -3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.292 3.271 -3.171 1.00 0.00 H new ATOM 330 N HIS A 23 41.466 4.300 0.421 1.00 0.00 N ATOM 331 CA HIS A 23 40.890 5.536 0.955 1.00 0.00 C ATOM 332 C HIS A 23 39.620 5.241 1.748 1.00 0.00 C ATOM 333 O HIS A 23 38.903 6.155 2.151 1.00 0.00 O ATOM 334 CB HIS A 23 40.560 6.490 -0.195 1.00 0.00 C ATOM 335 CG HIS A 23 40.122 7.817 0.360 1.00 0.00 C ATOM 336 ND1 HIS A 23 40.937 8.581 1.180 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.957 8.531 0.216 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.259 9.698 1.498 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.046 9.719 0.937 1.00 0.00 N ATOM 0 H HIS A 23 40.787 3.559 0.248 1.00 0.00 H new ATOM 0 HA HIS A 23 41.620 5.997 1.620 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.434 6.622 -0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.772 6.067 -0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.103 8.219 -0.367 1.00 0.00 H new ATOM 0 HE1 HIS A 23 40.647 10.483 2.130 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.338 10.448 1.019 1.00 0.00 H new ATOM 347 N TYR A 24 39.349 3.957 1.968 1.00 0.00 N ATOM 348 CA TYR A 24 38.159 3.552 2.714 1.00 0.00 C ATOM 349 C TYR A 24 38.367 3.758 4.212 1.00 0.00 C ATOM 350 O TYR A 24 37.698 3.129 5.032 1.00 0.00 O ATOM 351 CB TYR A 24 37.849 2.080 2.439 1.00 0.00 C ATOM 352 CG TYR A 24 37.775 1.853 0.945 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.680 2.361 0.211 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.797 1.138 0.279 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.605 2.153 -1.183 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.722 0.931 -1.115 1.00 0.00 C ATOM 357 CZ TYR A 24 37.626 1.439 -1.847 1.00 0.00 C ATOM 358 OH TYR A 24 37.514 1.171 -3.195 1.00 0.00 O ATOM 0 H TYR A 24 39.931 3.185 1.644 1.00 0.00 H new ATOM 0 HA TYR A 24 37.322 4.169 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.621 1.447 2.876 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.905 1.802 2.907 1.00 0.00 H new ATOM 0 HD1 TYR A 24 35.899 2.909 0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.636 0.750 0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.766 2.540 -1.742 1.00 0.00 H new ATOM 0 HE2 TYR A 24 39.503 0.384 -1.622 1.00 0.00 H new ATOM 0 HH TYR A 24 38.302 0.673 -3.496 1.00 0.00 H new ATOM 368 N LEU A 25 39.295 4.643 4.562 1.00 0.00 N ATOM 369 CA LEU A 25 39.578 4.922 5.965 1.00 0.00 C ATOM 370 C LEU A 25 39.835 3.623 6.725 1.00 0.00 C ATOM 371 O LEU A 25 40.802 2.913 6.451 1.00 0.00 O ATOM 372 CB LEU A 25 38.393 5.667 6.598 1.00 0.00 C ATOM 373 CG LEU A 25 38.779 6.232 7.988 1.00 0.00 C ATOM 374 CD1 LEU A 25 39.515 7.575 7.848 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.511 6.452 8.824 1.00 0.00 C ATOM 0 H LEU A 25 39.859 5.175 3.900 1.00 0.00 H new ATOM 0 HA LEU A 25 40.470 5.546 6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.078 6.480 5.944 1.00 0.00 H new ATOM 0 HB3 LEU A 25 37.544 4.991 6.698 1.00 0.00 H new ATOM 0 HG LEU A 25 39.437 5.513 8.477 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.776 7.952 8.837 1.00 0.00 H new ATOM 0 HD12 LEU A 25 40.424 7.433 7.263 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.868 8.294 7.345 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.784 6.849 9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.857 7.160 8.314 1.00 0.00 H new ATOM 0 HD23 LEU A 25 36.990 5.503 8.951 1.00 0.00 H new TER 387 LEU A 25