USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 16 CYS SG : rot 170:sc= -21.2! USER MOD Set 1.2: A 21 CYS SG : rot 97:sc= -21.9! USER MOD Single : A 1 GLY N :NH3+ 179:sc= -0.0545 (180deg=-0.074) USER MOD Single : A 5 ASN : amide:sc= -0.0177 K(o=-0.018,f=-0.73) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 62.34 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 74.25 C ATOM 3 C GLY A 1 2.214 1.391 -1.836 1.00 11.45 C ATOM 4 O GLY A 1 1.541 1.733 -2.808 1.00 74.31 O ATOM 0 H2 GLY A 1 1.245 -0.975 0.353 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.061 -0.422 -1.078 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.567 -0.645 -1.966 1.00 74.25 H new ATOM 8 N VAL A 2 3.092 2.195 -1.244 1.00 3.20 N ATOM 9 CA VAL A 2 3.321 3.555 -1.716 1.00 22.34 C ATOM 10 C VAL A 2 4.729 4.028 -1.369 1.00 42.34 C ATOM 11 O VAL A 2 5.431 4.591 -2.210 1.00 30.45 O ATOM 12 CB VAL A 2 2.299 4.537 -1.113 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.944 4.378 -1.786 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.184 4.330 0.390 1.00 0.11 C ATOM 0 H VAL A 2 3.656 1.928 -0.437 1.00 3.20 H new ATOM 0 HA VAL A 2 3.203 3.538 -2.799 1.00 22.34 H new ATOM 0 HB VAL A 2 2.650 5.554 -1.291 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.235 5.080 -1.347 1.00 34.40 H new ATOM 0 HG12 VAL A 2 1.042 4.580 -2.853 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.583 3.360 -1.641 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.458 5.032 0.799 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.857 3.310 0.593 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.155 4.499 0.856 1.00 0.11 H new ATOM 24 N LEU A 3 5.136 3.794 -0.126 1.00 3.24 N ATOM 25 CA LEU A 3 6.461 4.195 0.332 1.00 4.33 C ATOM 26 C LEU A 3 6.665 3.825 1.798 1.00 31.14 C ATOM 27 O LEU A 3 5.762 3.979 2.619 1.00 61.12 O ATOM 28 CB LEU A 3 6.654 5.701 0.143 1.00 32.30 C ATOM 29 CG LEU A 3 7.806 6.333 0.925 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.121 5.650 0.584 1.00 51.20 C ATOM 31 CD2 LEU A 3 7.888 7.826 0.639 1.00 22.20 C ATOM 0 H LEU A 3 4.568 3.329 0.582 1.00 3.24 H new ATOM 0 HA LEU A 3 7.201 3.662 -0.265 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.811 5.897 -0.918 1.00 32.30 H new ATOM 0 HB3 LEU A 3 5.730 6.204 0.427 1.00 32.30 H new ATOM 0 HG LEU A 3 7.615 6.197 1.990 1.00 12.33 H new ATOM 0 HD11 LEU A 3 9.929 6.113 1.150 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.059 4.592 0.840 1.00 51.20 H new ATOM 0 HD13 LEU A 3 9.319 5.754 -0.483 1.00 51.20 H new ATOM 0 HD21 LEU A 3 8.713 8.260 1.204 1.00 22.20 H new ATOM 0 HD22 LEU A 3 8.055 7.984 -0.427 1.00 22.20 H new ATOM 0 HD23 LEU A 3 6.955 8.305 0.935 1.00 22.20 H new ATOM 43 N GLY A 4 7.860 3.337 2.119 1.00 61.02 N ATOM 44 CA GLY A 4 8.161 2.955 3.486 1.00 4.32 C ATOM 45 C GLY A 4 9.123 1.786 3.562 1.00 61.44 C ATOM 46 O GLY A 4 10.145 1.769 2.878 1.00 63.24 O ATOM 0 H GLY A 4 8.624 3.200 1.457 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.588 3.808 4.013 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.236 2.694 3.999 1.00 4.32 H new ATOM 50 N ASN A 5 8.796 0.806 4.399 1.00 14.04 N ATOM 51 CA ASN A 5 9.640 -0.372 4.563 1.00 32.54 C ATOM 52 C ASN A 5 8.802 -1.646 4.566 1.00 3.12 C ATOM 53 O ASN A 5 8.970 -2.515 3.710 1.00 64.31 O ATOM 54 CB ASN A 5 10.442 -0.273 5.863 1.00 63.13 C ATOM 55 CG ASN A 5 11.324 -1.485 6.092 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.730 -2.159 5.145 1.00 21.44 O ATOM 57 ND2 ASN A 5 11.624 -1.768 7.354 1.00 5.14 N ATOM 0 H ASN A 5 7.953 0.805 4.974 1.00 14.04 H new ATOM 0 HA ASN A 5 10.330 -0.414 3.720 1.00 32.54 H new ATOM 0 HB2 ASN A 5 11.061 0.624 5.837 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.756 -0.163 6.703 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.213 -2.572 7.570 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.265 -1.181 8.107 1.00 5.14 H new ATOM 64 N ASP A 6 7.897 -1.751 5.534 1.00 35.02 N ATOM 65 CA ASP A 6 7.031 -2.918 5.647 1.00 35.45 C ATOM 66 C ASP A 6 6.264 -3.154 4.350 1.00 42.10 C ATOM 67 O ASP A 6 6.378 -2.379 3.400 1.00 34.45 O ATOM 68 CB ASP A 6 6.050 -2.741 6.808 1.00 42.25 C ATOM 69 CG ASP A 6 5.641 -4.063 7.427 1.00 51.25 C ATOM 70 OD1 ASP A 6 6.510 -4.948 7.565 1.00 73.53 O ATOM 71 OD2 ASP A 6 4.450 -4.211 7.773 1.00 43.20 O1- ATOM 0 H ASP A 6 7.745 -1.042 6.251 1.00 35.02 H new ATOM 0 HA ASP A 6 7.659 -3.788 5.840 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.506 -2.111 7.572 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.161 -2.219 6.453 1.00 42.25 H new ATOM 76 N ALA A 7 5.484 -4.229 4.317 1.00 75.22 N ATOM 77 CA ALA A 7 4.698 -4.567 3.136 1.00 14.22 C ATOM 78 C ALA A 7 3.204 -4.438 3.416 1.00 42.45 C ATOM 79 O ALA A 7 2.658 -5.147 4.259 1.00 44.53 O ATOM 80 CB ALA A 7 5.029 -5.976 2.667 1.00 62.52 C ATOM 0 H ALA A 7 5.379 -4.881 5.094 1.00 75.22 H new ATOM 0 HA ALA A 7 4.955 -3.863 2.345 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.435 -6.215 1.785 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.089 -6.037 2.418 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.801 -6.687 3.461 1.00 62.52 H new ATOM 86 N GLU A 8 2.550 -3.526 2.702 1.00 11.14 N ATOM 87 CA GLU A 8 1.120 -3.304 2.876 1.00 75.51 C ATOM 88 C GLU A 8 0.314 -4.456 2.281 1.00 42.04 C ATOM 89 O GLU A 8 -0.866 -4.624 2.586 1.00 2.14 O ATOM 90 CB GLU A 8 0.703 -1.985 2.222 1.00 13.23 C ATOM 91 CG GLU A 8 0.445 -2.100 0.729 1.00 32.11 C ATOM 92 CD GLU A 8 -0.041 -0.800 0.119 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.570 -0.835 -1.011 1.00 41.33 O ATOM 0 H GLU A 8 2.988 -2.930 1.999 1.00 11.14 H new ATOM 0 HA GLU A 8 0.914 -3.253 3.945 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.199 -1.616 2.711 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.483 -1.243 2.391 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.362 -2.411 0.229 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.296 -2.880 0.551 1.00 32.11 H new ATOM 100 N GLY A 9 0.961 -5.246 1.430 1.00 41.22 N ATOM 101 CA GLY A 9 0.290 -6.371 0.806 1.00 65.24 C ATOM 102 C GLY A 9 0.895 -6.735 -0.536 1.00 63.20 C ATOM 103 O GLY A 9 0.686 -7.839 -1.039 1.00 4.01 O ATOM 0 H GLY A 9 1.938 -5.127 1.162 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.340 -7.234 1.470 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -0.765 -6.132 0.673 1.00 65.24 H new ATOM 107 N ILE A 10 1.646 -5.805 -1.116 1.00 24.13 N ATOM 108 CA ILE A 10 2.282 -6.034 -2.407 1.00 13.42 C ATOM 109 C ILE A 10 3.664 -6.656 -2.237 1.00 15.31 C ATOM 110 O ILE A 10 4.236 -6.638 -1.146 1.00 52.41 O ATOM 111 CB ILE A 10 2.416 -4.726 -3.209 1.00 34.13 C ATOM 112 CG1 ILE A 10 1.240 -3.795 -2.907 1.00 0.23 C ATOM 113 CG2 ILE A 10 2.495 -5.023 -4.699 1.00 73.34 C ATOM 114 CD1 ILE A 10 -0.110 -4.420 -3.179 1.00 3.24 C ATOM 0 H ILE A 10 1.829 -4.886 -0.712 1.00 24.13 H new ATOM 0 HA ILE A 10 1.641 -6.723 -2.956 1.00 13.42 H new ATOM 0 HB ILE A 10 3.337 -4.226 -2.910 1.00 34.13 H new ATOM 0 HG12 ILE A 10 1.287 -3.491 -1.861 1.00 0.23 H new ATOM 0 HG13 ILE A 10 1.340 -2.890 -3.507 1.00 0.23 H new ATOM 0 HG21 ILE A 10 2.589 -4.088 -5.252 1.00 73.34 H new ATOM 0 HG22 ILE A 10 3.362 -5.652 -4.899 1.00 73.34 H new ATOM 0 HG23 ILE A 10 1.590 -5.542 -5.015 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -0.897 -3.704 -2.943 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -0.177 -4.699 -4.231 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -0.231 -5.309 -2.560 1.00 3.24 H new ATOM 126 N THR A 11 4.198 -7.206 -3.323 1.00 22.22 N ATOM 127 CA THR A 11 5.513 -7.833 -3.295 1.00 42.12 C ATOM 128 C THR A 11 6.595 -6.864 -3.759 1.00 5.54 C ATOM 129 O THR A 11 7.783 -7.083 -3.521 1.00 30.15 O ATOM 130 CB THR A 11 5.554 -9.093 -4.181 1.00 52.23 C ATOM 131 OG1 THR A 11 4.416 -9.918 -3.910 1.00 51.32 O ATOM 132 CG2 THR A 11 6.830 -9.884 -3.937 1.00 24.35 C ATOM 0 H THR A 11 3.739 -7.230 -4.234 1.00 22.22 H new ATOM 0 HA THR A 11 5.704 -8.119 -2.261 1.00 42.12 H new ATOM 0 HB THR A 11 5.534 -8.779 -5.224 1.00 52.23 H new ATOM 0 HG1 THR A 11 4.448 -10.716 -4.478 1.00 51.32 H new ATOM 0 HG21 THR A 11 6.837 -10.769 -4.573 1.00 24.35 H new ATOM 0 HG22 THR A 11 7.694 -9.262 -4.171 1.00 24.35 H new ATOM 0 HG23 THR A 11 6.875 -10.189 -2.891 1.00 24.35 H new ATOM 140 N LEU A 12 6.176 -5.792 -4.423 1.00 42.33 N ATOM 141 CA LEU A 12 7.110 -4.788 -4.921 1.00 52.12 C ATOM 142 C LEU A 12 8.051 -4.323 -3.813 1.00 23.43 C ATOM 143 O LEU A 12 7.841 -4.626 -2.638 1.00 15.54 O ATOM 144 CB LEU A 12 6.347 -3.592 -5.493 1.00 32.55 C ATOM 145 CG LEU A 12 5.350 -3.904 -6.609 1.00 74.22 C ATOM 146 CD1 LEU A 12 4.205 -2.903 -6.597 1.00 72.55 C ATOM 147 CD2 LEU A 12 6.046 -3.905 -7.962 1.00 74.22 C ATOM 0 H LEU A 12 5.196 -5.596 -4.629 1.00 42.33 H new ATOM 0 HA LEU A 12 7.706 -5.243 -5.712 1.00 52.12 H new ATOM 0 HB2 LEU A 12 5.810 -3.106 -4.679 1.00 32.55 H new ATOM 0 HB3 LEU A 12 7.072 -2.871 -5.872 1.00 32.55 H new ATOM 0 HG LEU A 12 4.938 -4.898 -6.434 1.00 74.22 H new ATOM 0 HD11 LEU A 12 3.505 -3.141 -7.398 1.00 72.55 H new ATOM 0 HD12 LEU A 12 3.689 -2.952 -5.638 1.00 72.55 H new ATOM 0 HD13 LEU A 12 4.599 -1.898 -6.746 1.00 72.55 H new ATOM 0 HD21 LEU A 12 5.321 -4.129 -8.744 1.00 74.22 H new ATOM 0 HD22 LEU A 12 6.486 -2.925 -8.145 1.00 74.22 H new ATOM 0 HD23 LEU A 12 6.830 -4.662 -7.967 1.00 74.22 H new ATOM 159 N LEU A 13 9.086 -3.584 -4.196 1.00 42.53 N ATOM 160 CA LEU A 13 10.059 -3.074 -3.235 1.00 43.11 C ATOM 161 C LEU A 13 9.464 -1.938 -2.408 1.00 14.51 C ATOM 162 O LEU A 13 9.382 -2.008 -1.182 1.00 22.33 O ATOM 163 CB LEU A 13 11.315 -2.588 -3.960 1.00 5.32 C ATOM 164 CG LEU A 13 12.058 -1.421 -3.308 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.478 -1.781 -1.891 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.268 -1.027 -4.141 1.00 3.10 C ATOM 0 H LEU A 13 9.274 -3.324 -5.164 1.00 42.53 H new ATOM 0 HA LEU A 13 10.328 -3.888 -2.561 1.00 43.11 H new ATOM 0 HB2 LEU A 13 12.005 -3.427 -4.051 1.00 5.32 H new ATOM 0 HB3 LEU A 13 11.035 -2.295 -4.972 1.00 5.32 H new ATOM 0 HG LEU A 13 11.382 -0.567 -3.259 1.00 14.01 H new ATOM 0 HD11 LEU A 13 13.005 -0.939 -1.443 1.00 73.32 H new ATOM 0 HD12 LEU A 13 11.594 -2.013 -1.297 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.136 -2.649 -1.916 1.00 73.32 H new ATOM 0 HD21 LEU A 13 13.784 -0.195 -3.662 1.00 3.10 H new ATOM 0 HD22 LEU A 13 13.946 -1.877 -4.222 1.00 3.10 H new ATOM 0 HD23 LEU A 13 12.942 -0.726 -5.137 1.00 3.10 H new ATOM 178 N PRO A 14 9.036 -0.868 -3.094 1.00 44.14 N ATOM 179 CA PRO A 14 8.438 0.302 -2.443 1.00 1.44 C ATOM 180 C PRO A 14 7.061 0.001 -1.863 1.00 24.23 C ATOM 181 O PRO A 14 6.055 0.040 -2.573 1.00 42.45 O ATOM 182 CB PRO A 14 8.329 1.322 -3.579 1.00 53.41 C ATOM 183 CG PRO A 14 8.262 0.501 -4.821 1.00 61.43 C ATOM 184 CD PRO A 14 9.103 -0.717 -4.557 1.00 25.12 C ATOM 0 HA PRO A 14 9.033 0.647 -1.597 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.441 1.945 -3.468 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.189 1.992 -3.593 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.233 0.223 -5.050 1.00 61.43 H new ATOM 0 HG3 PRO A 14 8.640 1.058 -5.678 1.00 61.43 H new ATOM 0 HD2 PRO A 14 8.710 -1.595 -5.070 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.128 -0.579 -4.900 1.00 25.12 H new ATOM 192 N LEU A 15 7.022 -0.297 -0.569 1.00 25.00 N ATOM 193 CA LEU A 15 5.766 -0.604 0.108 1.00 63.21 C ATOM 194 C LEU A 15 5.536 0.341 1.283 1.00 33.43 C ATOM 195 O LEU A 15 6.453 1.036 1.723 1.00 14.01 O ATOM 196 CB LEU A 15 5.768 -2.053 0.597 1.00 13.14 C ATOM 197 CG LEU A 15 5.252 -3.097 -0.395 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.731 -3.121 -0.400 1.00 63.42 C ATOM 199 CD2 LEU A 15 5.787 -2.817 -1.791 1.00 12.54 C ATOM 0 H LEU A 15 7.845 -0.333 0.033 1.00 25.00 H new ATOM 0 HA LEU A 15 4.954 -0.470 -0.607 1.00 63.21 H new ATOM 0 HB2 LEU A 15 6.787 -2.320 0.877 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.163 -2.111 1.502 1.00 13.14 H new ATOM 0 HG LEU A 15 5.610 -4.077 -0.081 1.00 53.31 H new ATOM 0 HD11 LEU A 15 3.381 -3.869 -1.111 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.368 -3.370 0.597 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.353 -2.141 -0.689 1.00 63.42 H new ATOM 0 HD21 LEU A 15 5.409 -3.570 -2.483 1.00 12.54 H new ATOM 0 HD22 LEU A 15 5.459 -1.829 -2.115 1.00 12.54 H new ATOM 0 HD23 LEU A 15 6.876 -2.851 -1.777 1.00 12.54 H new ATOM 211 N CYS A 16 4.308 0.360 1.788 1.00 61.13 N ATOM 212 CA CYS A 16 3.956 1.217 2.914 1.00 24.35 C ATOM 213 C CYS A 16 4.631 0.736 4.195 1.00 71.34 C ATOM 214 O CYS A 16 4.922 -0.450 4.350 1.00 1.25 O ATOM 215 CB CYS A 16 2.439 1.248 3.105 1.00 2.42 C ATOM 216 SG CYS A 16 1.861 2.522 4.272 1.00 15.21 S ATOM 0 H CYS A 16 3.539 -0.209 1.435 1.00 61.13 H new ATOM 0 HA CYS A 16 4.308 2.225 2.694 1.00 24.35 H new ATOM 0 HB2 CYS A 16 1.965 1.415 2.138 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.108 0.271 3.457 1.00 2.42 H new ATOM 0 HG CYS A 16 0.566 2.614 4.208 1.00 15.21 H new ATOM 221 N PHE A 17 4.878 1.666 5.112 1.00 24.31 N ATOM 222 CA PHE A 17 5.520 1.338 6.380 1.00 63.23 C ATOM 223 C PHE A 17 4.660 0.372 7.191 1.00 60.43 C ATOM 224 O PHE A 17 3.502 0.122 6.855 1.00 41.01 O ATOM 225 CB PHE A 17 5.778 2.611 7.190 1.00 2.55 C ATOM 226 CG PHE A 17 7.100 3.256 6.887 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.163 4.576 6.472 1.00 45.30 C ATOM 228 CD2 PHE A 17 8.280 2.541 7.017 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.378 5.173 6.193 1.00 71.32 C ATOM 230 CE2 PHE A 17 9.498 3.133 6.740 1.00 71.33 C ATOM 231 CZ PHE A 17 9.547 4.450 6.327 1.00 34.13 C ATOM 0 H PHE A 17 4.643 2.652 5.001 1.00 24.31 H new ATOM 0 HA PHE A 17 6.472 0.855 6.162 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.980 3.326 6.992 1.00 2.55 H new ATOM 0 HB3 PHE A 17 5.735 2.371 8.252 1.00 2.55 H new ATOM 0 HD1 PHE A 17 6.252 5.146 6.365 1.00 45.30 H new ATOM 0 HD2 PHE A 17 8.248 1.510 7.338 1.00 20.24 H new ATOM 0 HE1 PHE A 17 8.413 6.203 5.871 1.00 71.32 H new ATOM 0 HE2 PHE A 17 10.411 2.566 6.846 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.498 4.914 6.109 1.00 34.13 H new ATOM 241 N LYS A 18 5.236 -0.169 8.259 1.00 1.21 N ATOM 242 CA LYS A 18 4.525 -1.107 9.119 1.00 62.13 C ATOM 243 C LYS A 18 3.392 -0.410 9.866 1.00 15.42 C ATOM 244 O LYS A 18 2.222 -0.775 9.749 1.00 3.42 O ATOM 245 CB LYS A 18 5.491 -1.747 10.119 1.00 0.31 C ATOM 246 CG LYS A 18 4.846 -2.097 11.449 1.00 31.53 C ATOM 247 CD LYS A 18 5.729 -3.021 12.270 1.00 52.31 C ATOM 248 CE LYS A 18 4.939 -3.716 13.369 1.00 61.14 C ATOM 249 NZ LYS A 18 5.705 -4.837 13.979 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.194 0.026 8.550 1.00 1.21 H new ATOM 0 HA LYS A 18 4.096 -1.885 8.488 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.910 -2.652 9.679 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.322 -1.064 10.296 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.651 -1.184 12.011 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.882 -2.575 11.273 1.00 31.53 H new ATOM 0 HD2 LYS A 18 6.182 -3.768 11.618 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.544 -2.449 12.713 1.00 52.31 H new ATOM 0 HE2 LYS A 18 4.677 -2.992 14.141 1.00 61.14 H new ATOM 0 HE3 LYS A 18 4.004 -4.096 12.959 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 5.132 -5.284 14.723 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 5.933 -5.540 13.248 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 6.586 -4.471 14.393 1.00 1.02 H new ATOM 263 N PRO A 19 3.745 0.619 10.651 1.00 32.10 N ATOM 264 CA PRO A 19 2.772 1.391 11.430 1.00 3.04 C ATOM 265 C PRO A 19 1.869 2.246 10.547 1.00 51.54 C ATOM 266 O PRO A 19 0.649 2.252 10.712 1.00 31.43 O ATOM 267 CB PRO A 19 3.650 2.278 12.316 1.00 72.15 C ATOM 268 CG PRO A 19 4.931 2.411 11.567 1.00 62.23 C ATOM 269 CD PRO A 19 5.121 1.110 10.837 1.00 70.32 C ATOM 0 HA PRO A 19 2.094 0.746 11.989 1.00 3.04 H new ATOM 0 HB2 PRO A 19 3.187 3.250 12.485 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.809 1.826 13.295 1.00 72.15 H new ATOM 0 HG2 PRO A 19 4.890 3.248 10.869 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.762 2.602 12.246 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.628 1.255 9.883 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.723 0.409 11.415 1.00 70.32 H new ATOM 277 N ILE A 20 2.477 2.966 9.610 1.00 72.31 N ATOM 278 CA ILE A 20 1.727 3.824 8.700 1.00 33.31 C ATOM 279 C ILE A 20 0.627 3.042 7.990 1.00 13.21 C ATOM 280 O ILE A 20 -0.414 3.597 7.637 1.00 71.52 O ATOM 281 CB ILE A 20 2.647 4.467 7.646 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.807 5.196 8.327 1.00 10.13 C ATOM 283 CG2 ILE A 20 1.857 5.424 6.766 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.361 6.260 9.306 1.00 61.13 C ATOM 0 H ILE A 20 3.486 2.972 9.461 1.00 72.31 H new ATOM 0 HA ILE A 20 1.277 4.611 9.306 1.00 33.31 H new ATOM 0 HB ILE A 20 3.058 3.679 7.015 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.425 4.468 8.851 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.434 5.656 7.564 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.521 5.870 6.026 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.062 4.879 6.258 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.421 6.210 7.383 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.236 6.735 9.751 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.767 7.010 8.783 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.758 5.803 10.091 1.00 61.13 H new ATOM 296 N CYS A 21 0.864 1.751 7.784 1.00 45.53 N ATOM 297 CA CYS A 21 -0.106 0.892 7.117 1.00 4.24 C ATOM 298 C CYS A 21 -0.190 -0.469 7.803 1.00 2.02 C ATOM 299 O CYS A 21 0.571 -1.383 7.486 1.00 61.32 O ATOM 300 CB CYS A 21 0.269 0.710 5.645 1.00 73.55 C ATOM 301 SG CYS A 21 0.526 2.273 4.746 1.00 24.15 S ATOM 0 H CYS A 21 1.721 1.277 8.070 1.00 45.53 H new ATOM 0 HA CYS A 21 -1.082 1.373 7.180 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.180 0.114 5.584 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.518 0.142 5.148 1.00 73.55 H new ATOM 0 HG CYS A 21 1.795 2.552 4.715 1.00 24.15 H new ATOM 306 N ILE A 22 -1.120 -0.594 8.744 1.00 3.24 N ATOM 307 CA ILE A 22 -1.304 -1.843 9.474 1.00 15.53 C ATOM 308 C ILE A 22 -2.545 -2.585 8.989 1.00 20.44 C ATOM 309 O ILE A 22 -3.622 -2.009 8.835 1.00 73.33 O ATOM 310 CB ILE A 22 -1.426 -1.596 10.989 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.202 -0.837 11.505 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.588 -2.916 11.729 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.298 -0.456 12.966 1.00 41.44 C ATOM 0 H ILE A 22 -1.757 0.153 9.019 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.421 -2.454 9.284 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.311 -0.987 11.173 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.686 -1.452 11.356 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -0.068 0.067 10.910 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.673 -2.725 12.799 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.487 -3.422 11.378 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.720 -3.548 11.541 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.604 0.079 13.263 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.166 0.185 13.119 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.401 -1.357 13.571 1.00 41.44 H new ATOM 325 N PRO A 23 -2.392 -3.895 8.744 1.00 3.11 N ATOM 326 CA PRO A 23 -3.491 -4.745 8.276 1.00 22.31 C ATOM 327 C PRO A 23 -4.550 -4.969 9.350 1.00 64.35 C ATOM 328 O PRO A 23 -5.746 -4.820 9.099 1.00 64.41 O ATOM 329 CB PRO A 23 -2.795 -6.064 7.928 1.00 71.00 C ATOM 330 CG PRO A 23 -1.570 -6.081 8.776 1.00 71.35 C ATOM 331 CD PRO A 23 -1.137 -4.647 8.907 1.00 74.24 C ATOM 0 HA PRO A 23 -4.026 -4.295 7.440 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.437 -6.919 8.142 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.544 -6.112 6.868 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.778 -6.517 9.753 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.787 -6.685 8.318 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.676 -4.454 9.875 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.405 -4.377 8.146 1.00 74.24 H new ATOM 339 N THR A 24 -4.102 -5.327 10.550 1.00 35.23 N ATOM 340 CA THR A 24 -5.011 -5.572 11.663 1.00 52.02 C ATOM 341 C THR A 24 -5.812 -4.320 12.005 1.00 41.21 C ATOM 342 O THR A 24 -6.886 -4.402 12.601 1.00 51.11 O ATOM 343 CB THR A 24 -4.250 -6.040 12.917 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.322 -5.031 13.332 1.00 60.50 O ATOM 345 CG2 THR A 24 -3.507 -7.339 12.647 1.00 2.22 C ATOM 0 H THR A 24 -3.115 -5.454 10.775 1.00 35.23 H new ATOM 0 HA THR A 24 -5.693 -6.361 11.346 1.00 52.02 H new ATOM 0 HB THR A 24 -4.976 -6.214 13.711 1.00 24.44 H new ATOM 0 HG1 THR A 24 -2.843 -5.336 14.131 1.00 60.50 H new ATOM 0 HG21 THR A 24 -2.977 -7.649 13.548 1.00 2.22 H new ATOM 0 HG22 THR A 24 -4.219 -8.113 12.360 1.00 2.22 H new ATOM 0 HG23 THR A 24 -2.791 -7.188 11.839 1.00 2.22 H new ATOM 353 N LEU A 25 -5.282 -3.163 11.623 1.00 73.44 N ATOM 354 CA LEU A 25 -5.948 -1.893 11.889 1.00 11.53 C ATOM 355 C LEU A 25 -6.085 -1.653 13.389 1.00 74.14 C ATOM 356 O LEU A 25 -6.002 -2.576 14.200 1.00 21.24 O ATOM 357 CB LEU A 25 -7.328 -1.870 11.229 1.00 35.20 C ATOM 358 CG LEU A 25 -7.423 -1.125 9.897 1.00 34.14 C ATOM 359 CD1 LEU A 25 -7.694 -2.098 8.760 1.00 23.31 C ATOM 360 CD2 LEU A 25 -8.507 -0.059 9.958 1.00 13.33 C ATOM 0 H LEU A 25 -4.394 -3.078 11.129 1.00 73.44 H new ATOM 0 HA LEU A 25 -5.337 -1.095 11.467 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.650 -2.899 11.070 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -8.034 -1.419 11.926 1.00 35.20 H new ATOM 0 HG LEU A 25 -6.468 -0.634 9.709 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -7.758 -1.550 7.820 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -6.883 -2.824 8.702 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -8.635 -2.618 8.942 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -8.560 0.461 9.001 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -9.468 -0.529 10.170 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -8.271 0.655 10.747 1.00 13.33 H new ATOM 372 N PRO A 26 -6.303 -0.385 13.769 1.00 73.52 N ATOM 373 CA PRO A 26 -6.459 0.005 15.173 1.00 3.22 C ATOM 374 C PRO A 26 -7.766 -0.502 15.774 1.00 5.35 C ATOM 375 O PRO A 26 -8.663 -0.964 15.069 1.00 41.33 O ATOM 376 CB PRO A 26 -6.454 1.535 15.119 1.00 25.40 C ATOM 377 CG PRO A 26 -6.923 1.867 13.744 1.00 11.45 C ATOM 378 CD PRO A 26 -6.414 0.765 12.856 1.00 24.41 C ATOM 0 HA PRO A 26 -5.675 -0.416 15.802 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.114 1.960 15.876 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.457 1.934 15.304 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -8.011 1.927 13.707 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.539 2.835 13.424 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.101 0.561 12.035 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.452 1.019 12.411 1.00 24.41 H new ATOM 386 N PRO A 27 -7.878 -0.415 17.107 1.00 30.52 N ATOM 387 CA PRO A 27 -9.072 -0.860 17.832 1.00 3.15 C ATOM 388 C PRO A 27 -10.276 0.040 17.574 1.00 53.11 C ATOM 389 O PRO A 27 -10.210 0.965 16.763 1.00 12.54 O ATOM 390 CB PRO A 27 -8.647 -0.777 19.300 1.00 62.32 C ATOM 391 CG PRO A 27 -7.568 0.249 19.325 1.00 12.35 C ATOM 392 CD PRO A 27 -6.848 0.124 18.011 1.00 13.31 C ATOM 0 HA PRO A 27 -9.390 -1.855 17.522 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.482 -0.489 19.938 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.286 -1.740 19.663 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.983 1.249 19.449 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.888 0.080 20.160 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.474 1.087 17.665 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -5.989 -0.543 18.085 1.00 13.31 H new ATOM 400 N LEU A 28 -11.374 -0.235 18.269 1.00 52.22 N ATOM 401 CA LEU A 28 -12.593 0.551 18.115 1.00 63.02 C ATOM 402 C LEU A 28 -13.010 1.174 19.444 1.00 11.23 C ATOM 403 O LEU A 28 -14.181 1.127 19.824 1.00 22.14 O ATOM 404 CB LEU A 28 -13.724 -0.326 17.573 1.00 52.01 C ATOM 405 CG LEU A 28 -13.682 -0.623 16.074 1.00 52.11 C ATOM 406 CD1 LEU A 28 -14.520 -1.850 15.749 1.00 54.41 C ATOM 407 CD2 LEU A 28 -14.165 0.581 15.278 1.00 1.33 C ATOM 0 H LEU A 28 -11.445 -0.996 18.944 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.392 1.353 17.405 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.712 -1.274 18.111 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -14.674 0.158 17.801 1.00 52.01 H new ATOM 0 HG LEU A 28 -12.649 -0.829 15.793 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -14.478 -2.046 14.678 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -14.129 -2.711 16.291 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -15.554 -1.673 16.045 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -14.128 0.352 14.213 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -15.190 0.818 15.563 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -13.523 1.437 15.487 1.00 1.33 H new ATOM 419 N THR A 29 -12.045 1.760 20.145 1.00 54.15 N ATOM 420 CA THR A 29 -12.312 2.394 21.430 1.00 42.35 C ATOM 421 C THR A 29 -12.269 3.913 21.314 1.00 42.22 C ATOM 422 O THR A 29 -12.950 4.622 22.053 1.00 4.55 O ATOM 423 CB THR A 29 -11.299 1.944 22.500 1.00 35.23 C ATOM 424 OG1 THR A 29 -11.564 2.613 23.738 1.00 34.35 O ATOM 425 CG2 THR A 29 -9.874 2.237 22.053 1.00 54.42 C ATOM 0 H THR A 29 -11.071 1.809 19.845 1.00 54.15 H new ATOM 0 HA THR A 29 -13.312 2.084 21.733 1.00 42.35 H new ATOM 0 HB THR A 29 -11.405 0.868 22.640 1.00 35.23 H new ATOM 0 HG1 THR A 29 -10.917 2.320 24.413 1.00 34.35 H new ATOM 0 HG21 THR A 29 -9.176 1.911 22.824 1.00 54.42 H new ATOM 0 HG22 THR A 29 -9.666 1.702 21.126 1.00 54.42 H new ATOM 0 HG23 THR A 29 -9.757 3.308 21.888 1.00 54.42 H new ATOM 433 N GLY A 30 -11.463 4.408 20.379 1.00 5.11 N ATOM 434 CA GLY A 30 -11.347 5.841 20.182 1.00 14.12 C ATOM 435 C GLY A 30 -12.294 6.359 19.118 1.00 72.32 C ATOM 436 O GLY A 30 -12.093 7.443 18.572 1.00 71.11 O ATOM 0 H GLY A 30 -10.888 3.842 19.755 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -11.549 6.351 21.124 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -10.322 6.084 19.901 1.00 14.12 H new ATOM 440 N GLY A 31 -13.331 5.582 18.822 1.00 25.30 N ATOM 441 CA GLY A 31 -14.297 5.984 17.817 1.00 65.12 C ATOM 442 C GLY A 31 -15.610 6.440 18.423 1.00 75.03 C ATOM 443 O GLY A 31 -16.638 6.466 17.746 1.00 24.12 O ATOM 0 H GLY A 31 -13.519 4.681 19.261 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -13.878 6.792 17.217 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -14.483 5.149 17.142 1.00 65.12 H new ATOM 447 N HIS A 32 -15.576 6.798 19.702 1.00 15.21 N ATOM 448 CA HIS A 32 -16.773 7.254 20.400 1.00 61.41 C ATOM 449 C HIS A 32 -16.970 8.756 20.218 1.00 51.14 C ATOM 450 O HIS A 32 -17.989 9.198 19.690 1.00 20.32 O ATOM 451 CB HIS A 32 -16.680 6.917 21.889 1.00 71.20 C ATOM 452 CG HIS A 32 -17.963 7.130 22.632 1.00 34.13 C ATOM 453 ND1 HIS A 32 -19.202 6.873 22.084 1.00 74.11 N ATOM 454 CD2 HIS A 32 -18.195 7.576 23.889 1.00 35.11 C ATOM 455 CE1 HIS A 32 -20.140 7.154 22.971 1.00 12.22 C ATOM 456 NE2 HIS A 32 -19.555 7.582 24.075 1.00 11.43 N ATOM 0 H HIS A 32 -14.733 6.781 20.276 1.00 15.21 H new ATOM 0 HA HIS A 32 -17.632 6.738 19.971 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -16.374 5.877 21.999 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -15.900 7.528 22.344 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -17.449 7.872 24.611 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -21.204 7.051 22.819 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -20.036 7.870 24.927 1.00 11.43 H new ATOM 464 N ALA A 33 -15.987 9.534 20.659 1.00 32.43 N ATOM 465 CA ALA A 33 -16.051 10.985 20.543 1.00 33.44 C ATOM 466 C ALA A 33 -16.072 11.419 19.081 1.00 13.02 C ATOM 467 O ALA A 33 -16.731 12.396 18.722 1.00 74.44 O ATOM 468 CB ALA A 33 -14.877 11.626 21.268 1.00 33.01 C ATOM 0 H ALA A 33 -15.137 9.183 21.100 1.00 32.43 H new ATOM 0 HA ALA A 33 -16.978 11.320 21.008 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -14.938 12.710 21.173 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -14.907 11.352 22.323 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -13.943 11.275 20.829 1.00 33.01 H new TER 474 ALA A 33