USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ 153:sc= -0.085 (180deg=-0.276) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= -0.0569 (180deg=-0.329) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : A 29 THR OG1 : rot -36:sc= -0.809 USER MOD Single : A 32 HIS : no HD1:sc= -0.0073 X(o=-0.0073,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.659 0.491 1.708 1.00 62.34 N ATOM 2 CA GLY A 1 0.818 0.497 0.266 1.00 74.25 C ATOM 3 C GLY A 1 0.814 1.898 -0.313 1.00 11.45 C ATOM 4 O GLY A 1 -0.022 2.227 -1.155 1.00 74.31 O ATOM 0 H2 GLY A 1 0.221 -0.404 2.005 1.00 62.34 H new ATOM 0 HA2 GLY A 1 1.753 0.002 0.005 1.00 74.25 H new ATOM 0 HA3 GLY A 1 0.014 -0.082 -0.187 1.00 74.25 H new ATOM 8 N VAL A 2 1.749 2.726 0.140 1.00 3.20 N ATOM 9 CA VAL A 2 1.850 4.100 -0.337 1.00 22.34 C ATOM 10 C VAL A 2 3.274 4.627 -0.199 1.00 42.34 C ATOM 11 O VAL A 2 3.822 5.217 -1.131 1.00 30.45 O ATOM 12 CB VAL A 2 0.893 5.032 0.429 1.00 63.42 C ATOM 13 CG1 VAL A 2 -0.538 4.840 -0.049 1.00 34.40 C ATOM 14 CG2 VAL A 2 1.000 4.790 1.927 1.00 0.11 C ATOM 0 H VAL A 2 2.448 2.469 0.837 1.00 3.20 H new ATOM 0 HA VAL A 2 1.570 4.090 -1.390 1.00 22.34 H new ATOM 0 HB VAL A 2 1.182 6.064 0.229 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -1.199 5.507 0.504 1.00 34.40 H new ATOM 0 HG12 VAL A 2 -0.600 5.068 -1.113 1.00 34.40 H new ATOM 0 HG13 VAL A 2 -0.842 3.807 0.119 1.00 34.40 H new ATOM 0 HG21 VAL A 2 0.317 5.457 2.453 1.00 0.11 H new ATOM 0 HG22 VAL A 2 0.739 3.755 2.148 1.00 0.11 H new ATOM 0 HG23 VAL A 2 2.021 4.984 2.255 1.00 0.11 H new ATOM 24 N LEU A 3 3.868 4.410 0.969 1.00 3.24 N ATOM 25 CA LEU A 3 5.230 4.863 1.229 1.00 4.33 C ATOM 26 C LEU A 3 5.639 4.558 2.667 1.00 31.14 C ATOM 27 O LEU A 3 4.905 4.855 3.608 1.00 61.12 O ATOM 28 CB LEU A 3 5.351 6.364 0.960 1.00 32.30 C ATOM 29 CG LEU A 3 6.510 7.079 1.653 1.00 12.33 C ATOM 30 CD1 LEU A 3 7.843 6.526 1.172 1.00 51.20 C ATOM 31 CD2 LEU A 3 6.434 8.579 1.409 1.00 22.20 C ATOM 0 H LEU A 3 3.429 3.924 1.750 1.00 3.24 H new ATOM 0 HA LEU A 3 5.900 4.326 0.557 1.00 4.33 H new ATOM 0 HB2 LEU A 3 5.449 6.513 -0.115 1.00 32.30 H new ATOM 0 HB3 LEU A 3 4.421 6.843 1.265 1.00 32.30 H new ATOM 0 HG LEU A 3 6.432 6.901 2.726 1.00 12.33 H new ATOM 0 HD11 LEU A 3 8.657 7.047 1.676 1.00 51.20 H new ATOM 0 HD12 LEU A 3 7.898 5.461 1.399 1.00 51.20 H new ATOM 0 HD13 LEU A 3 7.931 6.673 0.095 1.00 51.20 H new ATOM 0 HD21 LEU A 3 7.267 9.072 1.910 1.00 22.20 H new ATOM 0 HD22 LEU A 3 6.486 8.777 0.338 1.00 22.20 H new ATOM 0 HD23 LEU A 3 5.494 8.965 1.804 1.00 22.20 H new ATOM 43 N GLY A 4 6.819 3.967 2.829 1.00 61.02 N ATOM 44 CA GLY A 4 7.307 3.634 4.154 1.00 4.32 C ATOM 45 C GLY A 4 8.598 2.841 4.115 1.00 61.44 C ATOM 46 O GLY A 4 9.614 3.322 3.617 1.00 63.24 O ATOM 0 H GLY A 4 7.446 3.713 2.065 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.465 4.552 4.721 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.547 3.059 4.684 1.00 4.32 H new ATOM 50 N ASN A 5 8.559 1.623 4.645 1.00 14.04 N ATOM 51 CA ASN A 5 9.736 0.762 4.670 1.00 32.54 C ATOM 52 C ASN A 5 9.336 -0.703 4.809 1.00 3.12 C ATOM 53 O ASN A 5 9.445 -1.480 3.860 1.00 64.31 O ATOM 54 CB ASN A 5 10.660 1.162 5.822 1.00 63.13 C ATOM 55 CG ASN A 5 11.827 0.206 5.986 1.00 34.53 C ATOM 56 OD1 ASN A 5 12.369 -0.302 5.005 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.217 -0.043 7.230 1.00 5.14 N ATOM 0 H ASN A 5 7.725 1.210 5.063 1.00 14.04 H new ATOM 0 HA ASN A 5 10.267 0.886 3.726 1.00 32.54 H new ATOM 0 HB2 ASN A 5 11.040 2.168 5.647 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.087 1.195 6.749 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.996 -0.678 7.403 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.738 0.401 8.013 1.00 5.14 H new ATOM 64 N ASP A 6 8.872 -1.074 5.997 1.00 35.02 N ATOM 65 CA ASP A 6 8.454 -2.446 6.261 1.00 35.45 C ATOM 66 C ASP A 6 7.387 -2.889 5.265 1.00 42.10 C ATOM 67 O ASP A 6 7.699 -3.453 4.216 1.00 34.45 O ATOM 68 CB ASP A 6 7.921 -2.574 7.689 1.00 42.25 C ATOM 69 CG ASP A 6 7.283 -3.925 7.950 1.00 51.25 C ATOM 70 OD1 ASP A 6 8.026 -4.926 8.026 1.00 73.53 O ATOM 71 OD2 ASP A 6 6.043 -3.980 8.079 1.00 43.20 O1- ATOM 0 H ASP A 6 8.776 -0.444 6.793 1.00 35.02 H new ATOM 0 HA ASP A 6 9.324 -3.093 6.147 1.00 35.45 H new ATOM 0 HB2 ASP A 6 8.738 -2.419 8.394 1.00 42.25 H new ATOM 0 HB3 ASP A 6 7.188 -1.788 7.872 1.00 42.25 H new ATOM 76 N ALA A 7 6.127 -2.632 5.601 1.00 75.22 N ATOM 77 CA ALA A 7 5.015 -3.004 4.736 1.00 14.22 C ATOM 78 C ALA A 7 3.677 -2.683 5.394 1.00 42.45 C ATOM 79 O ALA A 7 3.612 -2.427 6.595 1.00 44.53 O ATOM 80 CB ALA A 7 5.091 -4.482 4.383 1.00 62.52 C ATOM 0 H ALA A 7 5.851 -2.168 6.466 1.00 75.22 H new ATOM 0 HA ALA A 7 5.089 -2.419 3.819 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.254 -4.745 3.736 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.028 -4.684 3.864 1.00 62.52 H new ATOM 0 HB3 ALA A 7 5.046 -5.077 5.295 1.00 62.52 H new ATOM 86 N GLU A 8 2.612 -2.700 4.598 1.00 11.14 N ATOM 87 CA GLU A 8 1.276 -2.409 5.105 1.00 75.51 C ATOM 88 C GLU A 8 0.334 -3.585 4.861 1.00 42.04 C ATOM 89 O GLU A 8 -0.794 -3.602 5.351 1.00 2.14 O ATOM 90 CB GLU A 8 0.718 -1.148 4.441 1.00 13.23 C ATOM 91 CG GLU A 8 0.027 -1.414 3.114 1.00 32.11 C ATOM 92 CD GLU A 8 -0.562 -0.158 2.501 1.00 1.44 C ATOM 93 OE1 GLU A 8 -1.462 -0.281 1.645 1.00 41.33 O ATOM 0 H GLU A 8 2.648 -2.912 3.601 1.00 11.14 H new ATOM 0 HA GLU A 8 1.351 -2.242 6.180 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.011 -0.672 5.120 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.532 -0.441 4.282 1.00 13.23 H new ATOM 0 HG2 GLU A 8 0.742 -1.853 2.418 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.765 -2.148 3.262 1.00 32.11 H new ATOM 100 N GLY A 9 0.807 -4.567 4.099 1.00 41.22 N ATOM 101 CA GLY A 9 -0.005 -5.733 3.803 1.00 65.24 C ATOM 102 C GLY A 9 0.224 -6.257 2.399 1.00 63.20 C ATOM 103 O GLY A 9 -0.049 -7.423 2.113 1.00 4.01 O ATOM 0 H GLY A 9 1.738 -4.576 3.682 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.219 -6.520 4.523 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.058 -5.479 3.926 1.00 65.24 H new ATOM 107 N ILE A 10 0.723 -5.393 1.521 1.00 24.13 N ATOM 108 CA ILE A 10 0.987 -5.776 0.140 1.00 13.42 C ATOM 109 C ILE A 10 2.414 -6.289 -0.026 1.00 15.31 C ATOM 110 O ILE A 10 3.253 -6.123 0.861 1.00 52.41 O ATOM 111 CB ILE A 10 0.763 -4.596 -0.824 1.00 34.13 C ATOM 112 CG1 ILE A 10 -0.321 -3.664 -0.280 1.00 0.23 C ATOM 113 CG2 ILE A 10 0.385 -5.106 -2.207 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.643 -4.355 -0.029 1.00 3.24 C ATOM 0 H ILE A 10 0.952 -4.424 1.742 1.00 24.13 H new ATOM 0 HA ILE A 10 0.286 -6.574 -0.105 1.00 13.42 H new ATOM 0 HB ILE A 10 1.692 -4.033 -0.907 1.00 34.13 H new ATOM 0 HG12 ILE A 10 0.029 -3.218 0.651 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -0.475 -2.848 -0.986 1.00 0.23 H new ATOM 0 HG21 ILE A 10 0.230 -4.260 -2.877 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.187 -5.734 -2.595 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -0.533 -5.690 -2.141 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -2.364 -3.633 0.356 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -2.016 -4.778 -0.962 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -1.504 -5.153 0.701 1.00 3.24 H new ATOM 126 N THR A 11 2.684 -6.912 -1.168 1.00 22.22 N ATOM 127 CA THR A 11 4.009 -7.449 -1.451 1.00 42.12 C ATOM 128 C THR A 11 4.798 -6.514 -2.361 1.00 5.54 C ATOM 129 O THR A 11 6.018 -6.635 -2.485 1.00 30.15 O ATOM 130 CB THR A 11 3.924 -8.838 -2.112 1.00 52.23 C ATOM 131 OG1 THR A 11 3.075 -9.696 -1.341 1.00 51.32 O ATOM 132 CG2 THR A 11 5.305 -9.463 -2.238 1.00 24.35 C ATOM 0 H THR A 11 2.002 -7.057 -1.913 1.00 22.22 H new ATOM 0 HA THR A 11 4.523 -7.541 -0.494 1.00 42.12 H new ATOM 0 HB THR A 11 3.506 -8.716 -3.111 1.00 52.23 H new ATOM 0 HG1 THR A 11 3.025 -10.576 -1.768 1.00 51.32 H new ATOM 0 HG21 THR A 11 5.219 -10.443 -2.707 1.00 24.35 H new ATOM 0 HG22 THR A 11 5.940 -8.822 -2.849 1.00 24.35 H new ATOM 0 HG23 THR A 11 5.747 -9.573 -1.247 1.00 24.35 H new ATOM 140 N LEU A 12 4.096 -5.582 -2.995 1.00 42.33 N ATOM 141 CA LEU A 12 4.732 -4.624 -3.894 1.00 52.12 C ATOM 142 C LEU A 12 5.921 -3.949 -3.217 1.00 23.43 C ATOM 143 O LEU A 12 6.100 -4.053 -2.003 1.00 15.54 O ATOM 144 CB LEU A 12 3.721 -3.569 -4.345 1.00 32.55 C ATOM 145 CG LEU A 12 2.496 -4.092 -5.096 1.00 74.22 C ATOM 146 CD1 LEU A 12 1.319 -3.144 -4.924 1.00 72.55 C ATOM 147 CD2 LEU A 12 2.816 -4.284 -6.571 1.00 74.22 C ATOM 0 H LEU A 12 3.086 -5.469 -2.904 1.00 42.33 H new ATOM 0 HA LEU A 12 5.094 -5.167 -4.767 1.00 52.12 H new ATOM 0 HB2 LEU A 12 3.378 -3.024 -3.466 1.00 32.55 H new ATOM 0 HB3 LEU A 12 4.235 -2.851 -4.984 1.00 32.55 H new ATOM 0 HG LEU A 12 2.222 -5.059 -4.675 1.00 74.22 H new ATOM 0 HD11 LEU A 12 0.457 -3.533 -5.465 1.00 72.55 H new ATOM 0 HD12 LEU A 12 1.074 -3.057 -3.866 1.00 72.55 H new ATOM 0 HD13 LEU A 12 1.582 -2.162 -5.318 1.00 72.55 H new ATOM 0 HD21 LEU A 12 1.933 -4.657 -7.089 1.00 74.22 H new ATOM 0 HD22 LEU A 12 3.116 -3.330 -7.005 1.00 74.22 H new ATOM 0 HD23 LEU A 12 3.629 -5.003 -6.676 1.00 74.22 H new ATOM 159 N LEU A 13 6.730 -3.255 -4.010 1.00 42.53 N ATOM 160 CA LEU A 13 7.901 -2.559 -3.488 1.00 43.11 C ATOM 161 C LEU A 13 7.490 -1.339 -2.669 1.00 14.51 C ATOM 162 O LEU A 13 7.796 -1.226 -1.482 1.00 22.33 O ATOM 163 CB LEU A 13 8.819 -2.132 -4.635 1.00 5.32 C ATOM 164 CG LEU A 13 9.616 -0.847 -4.413 1.00 14.01 C ATOM 165 CD1 LEU A 13 10.488 -0.967 -3.173 1.00 73.32 C ATOM 166 CD2 LEU A 13 10.465 -0.529 -5.636 1.00 3.10 C ATOM 0 H LEU A 13 6.597 -3.159 -5.017 1.00 42.53 H new ATOM 0 HA LEU A 13 8.440 -3.246 -2.836 1.00 43.11 H new ATOM 0 HB2 LEU A 13 9.521 -2.942 -4.833 1.00 5.32 H new ATOM 0 HB3 LEU A 13 8.213 -2.010 -5.533 1.00 5.32 H new ATOM 0 HG LEU A 13 8.913 -0.028 -4.260 1.00 14.01 H new ATOM 0 HD11 LEU A 13 11.048 -0.043 -3.031 1.00 73.32 H new ATOM 0 HD12 LEU A 13 9.859 -1.147 -2.302 1.00 73.32 H new ATOM 0 HD13 LEU A 13 11.183 -1.797 -3.296 1.00 73.32 H new ATOM 0 HD21 LEU A 13 11.026 0.389 -5.461 1.00 3.10 H new ATOM 0 HD22 LEU A 13 11.159 -1.349 -5.820 1.00 3.10 H new ATOM 0 HD23 LEU A 13 9.819 -0.399 -6.504 1.00 3.10 H new ATOM 178 N PRO A 14 6.778 -0.405 -3.317 1.00 44.14 N ATOM 179 CA PRO A 14 6.307 0.822 -2.667 1.00 1.44 C ATOM 180 C PRO A 14 5.208 0.553 -1.646 1.00 24.23 C ATOM 181 O PRO A 14 4.020 0.623 -1.963 1.00 42.45 O ATOM 182 CB PRO A 14 5.762 1.653 -3.832 1.00 53.41 C ATOM 183 CG PRO A 14 5.391 0.652 -4.870 1.00 61.43 C ATOM 184 CD PRO A 14 6.377 -0.474 -4.732 1.00 25.12 C ATOM 0 HA PRO A 14 7.100 1.316 -2.106 1.00 1.44 H new ATOM 0 HB2 PRO A 14 4.899 2.245 -3.527 1.00 53.41 H new ATOM 0 HB3 PRO A 14 6.511 2.351 -4.205 1.00 53.41 H new ATOM 0 HG2 PRO A 14 4.371 0.297 -4.723 1.00 61.43 H new ATOM 0 HG3 PRO A 14 5.436 1.089 -5.867 1.00 61.43 H new ATOM 0 HD2 PRO A 14 5.925 -1.436 -4.975 1.00 25.12 H new ATOM 0 HD3 PRO A 14 7.230 -0.345 -5.398 1.00 25.12 H new ATOM 192 N LEU A 15 5.611 0.244 -0.418 1.00 25.00 N ATOM 193 CA LEU A 15 4.659 -0.036 0.652 1.00 63.21 C ATOM 194 C LEU A 15 4.776 0.996 1.769 1.00 33.43 C ATOM 195 O LEU A 15 5.560 1.941 1.676 1.00 14.01 O ATOM 196 CB LEU A 15 4.891 -1.440 1.213 1.00 13.14 C ATOM 197 CG LEU A 15 4.150 -2.576 0.506 1.00 53.31 C ATOM 198 CD1 LEU A 15 2.765 -2.764 1.106 1.00 63.42 C ATOM 199 CD2 LEU A 15 4.054 -2.303 -0.987 1.00 12.54 C ATOM 0 H LEU A 15 6.590 0.181 -0.139 1.00 25.00 H new ATOM 0 HA LEU A 15 3.654 0.020 0.234 1.00 63.21 H new ATOM 0 HB2 LEU A 15 5.960 -1.652 1.177 1.00 13.14 H new ATOM 0 HB3 LEU A 15 4.601 -1.442 2.264 1.00 13.14 H new ATOM 0 HG LEU A 15 4.714 -3.497 0.650 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.252 -3.576 0.591 1.00 63.42 H new ATOM 0 HD12 LEU A 15 2.857 -3.007 2.165 1.00 63.42 H new ATOM 0 HD13 LEU A 15 2.192 -1.844 0.993 1.00 63.42 H new ATOM 0 HD21 LEU A 15 3.524 -3.122 -1.473 1.00 12.54 H new ATOM 0 HD22 LEU A 15 3.513 -1.371 -1.152 1.00 12.54 H new ATOM 0 HD23 LEU A 15 5.056 -2.220 -1.407 1.00 12.54 H new ATOM 211 N CYS A 16 3.994 0.807 2.826 1.00 61.13 N ATOM 212 CA CYS A 16 4.010 1.720 3.963 1.00 24.35 C ATOM 213 C CYS A 16 4.942 1.209 5.057 1.00 71.34 C ATOM 214 O CYS A 16 5.616 0.192 4.889 1.00 1.25 O ATOM 215 CB CYS A 16 2.597 1.896 4.522 1.00 2.42 C ATOM 216 SG CYS A 16 2.180 3.614 4.963 1.00 15.21 S ATOM 0 H CYS A 16 3.341 0.029 2.919 1.00 61.13 H new ATOM 0 HA CYS A 16 4.379 2.685 3.617 1.00 24.35 H new ATOM 0 HB2 CYS A 16 1.879 1.537 3.785 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.487 1.268 5.406 1.00 2.42 H new ATOM 221 N PHE A 17 4.976 1.921 6.178 1.00 24.31 N ATOM 222 CA PHE A 17 5.826 1.541 7.301 1.00 63.23 C ATOM 223 C PHE A 17 5.178 0.430 8.122 1.00 60.43 C ATOM 224 O PHE A 17 4.026 0.061 7.889 1.00 41.01 O ATOM 225 CB PHE A 17 6.103 2.754 8.192 1.00 2.55 C ATOM 226 CG PHE A 17 7.227 3.618 7.694 1.00 51.31 C ATOM 227 CD1 PHE A 17 8.508 3.107 7.569 1.00 45.30 C ATOM 228 CD2 PHE A 17 7.001 4.942 7.353 1.00 20.24 C ATOM 229 CE1 PHE A 17 9.544 3.900 7.111 1.00 71.32 C ATOM 230 CE2 PHE A 17 8.033 5.739 6.895 1.00 71.33 C ATOM 231 CZ PHE A 17 9.306 5.218 6.775 1.00 34.13 C ATOM 0 H PHE A 17 4.425 2.765 6.334 1.00 24.31 H new ATOM 0 HA PHE A 17 6.770 1.170 6.901 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.197 3.356 8.265 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.339 2.409 9.199 1.00 2.55 H new ATOM 0 HD1 PHE A 17 8.700 2.077 7.832 1.00 45.30 H new ATOM 0 HD2 PHE A 17 6.008 5.356 7.446 1.00 20.24 H new ATOM 0 HE1 PHE A 17 10.538 3.489 7.016 1.00 71.32 H new ATOM 0 HE2 PHE A 17 7.844 6.769 6.631 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.114 5.840 6.419 1.00 34.13 H new ATOM 241 N LYS A 18 5.926 -0.099 9.084 1.00 1.21 N ATOM 242 CA LYS A 18 5.426 -1.168 9.942 1.00 62.13 C ATOM 243 C LYS A 18 4.418 -0.628 10.952 1.00 15.42 C ATOM 244 O LYS A 18 3.265 -1.056 11.004 1.00 3.42 O ATOM 245 CB LYS A 18 6.586 -1.845 10.675 1.00 0.31 C ATOM 246 CG LYS A 18 6.212 -2.370 12.050 1.00 31.53 C ATOM 247 CD LYS A 18 7.268 -3.319 12.591 1.00 52.31 C ATOM 248 CE LYS A 18 6.710 -4.203 13.696 1.00 61.14 C ATOM 249 NZ LYS A 18 5.705 -5.172 13.177 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.881 0.195 9.290 1.00 1.21 H new ATOM 0 HA LYS A 18 4.924 -1.902 9.312 1.00 62.13 H new ATOM 0 HB2 LYS A 18 6.956 -2.671 10.068 1.00 0.31 H new ATOM 0 HB3 LYS A 18 7.405 -1.133 10.777 1.00 0.31 H new ATOM 0 HG2 LYS A 18 6.086 -1.534 12.738 1.00 31.53 H new ATOM 0 HG3 LYS A 18 5.253 -2.885 11.995 1.00 31.53 H new ATOM 0 HD2 LYS A 18 7.647 -3.943 11.781 1.00 52.31 H new ATOM 0 HD3 LYS A 18 8.112 -2.746 12.974 1.00 52.31 H new ATOM 0 HE2 LYS A 18 7.526 -4.746 14.173 1.00 61.14 H new ATOM 0 HE3 LYS A 18 6.251 -3.579 14.463 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 5.612 -5.966 13.842 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 4.785 -4.697 13.075 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 6.014 -5.531 12.251 1.00 1.02 H new ATOM 263 N PRO A 19 4.861 0.336 11.773 1.00 32.10 N ATOM 264 CA PRO A 19 4.012 0.956 12.795 1.00 3.04 C ATOM 265 C PRO A 19 2.924 1.836 12.189 1.00 51.54 C ATOM 266 O PRO A 19 1.751 1.723 12.547 1.00 31.43 O ATOM 267 CB PRO A 19 4.995 1.803 13.606 1.00 72.15 C ATOM 268 CG PRO A 19 6.110 2.097 12.662 1.00 62.23 C ATOM 269 CD PRO A 19 6.223 0.894 11.767 1.00 70.32 C ATOM 0 HA PRO A 19 3.479 0.213 13.388 1.00 3.04 H new ATOM 0 HB2 PRO A 19 4.526 2.720 13.963 1.00 72.15 H new ATOM 0 HB3 PRO A 19 5.351 1.264 14.484 1.00 72.15 H new ATOM 0 HG2 PRO A 19 5.903 2.997 12.082 1.00 62.23 H new ATOM 0 HG3 PRO A 19 7.041 2.272 13.201 1.00 62.23 H new ATOM 0 HD2 PRO A 19 6.540 1.170 10.761 1.00 70.32 H new ATOM 0 HD3 PRO A 19 6.952 0.178 12.146 1.00 70.32 H new ATOM 277 N ILE A 20 3.320 2.710 11.271 1.00 72.31 N ATOM 278 CA ILE A 20 2.378 3.608 10.615 1.00 33.31 C ATOM 279 C ILE A 20 1.146 2.852 10.129 1.00 13.21 C ATOM 280 O ILE A 20 0.058 2.989 10.690 1.00 71.52 O ATOM 281 CB ILE A 20 3.027 4.330 9.420 1.00 73.31 C ATOM 282 CG1 ILE A 20 4.269 5.099 9.874 1.00 10.13 C ATOM 283 CG2 ILE A 20 2.027 5.269 8.762 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.986 6.121 10.953 1.00 61.13 C ATOM 0 H ILE A 20 4.287 2.816 10.964 1.00 72.31 H new ATOM 0 HA ILE A 20 2.079 4.348 11.357 1.00 33.31 H new ATOM 0 HB ILE A 20 3.333 3.584 8.686 1.00 73.31 H new ATOM 0 HG12 ILE A 20 5.011 4.390 10.242 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.709 5.603 9.014 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.501 5.772 7.919 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.169 4.697 8.408 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.694 6.012 9.487 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.912 6.628 11.226 1.00 61.13 H new ATOM 0 HD12 ILE A 20 3.268 6.852 10.582 1.00 61.13 H new ATOM 0 HD13 ILE A 20 3.575 5.620 11.829 1.00 61.13 H new ATOM 296 N CYS A 21 1.323 2.052 9.083 1.00 45.53 N ATOM 297 CA CYS A 21 0.227 1.272 8.521 1.00 4.24 C ATOM 298 C CYS A 21 0.309 -0.184 8.971 1.00 2.02 C ATOM 299 O CYS A 21 1.238 -0.905 8.607 1.00 61.32 O ATOM 300 CB CYS A 21 0.251 1.347 6.993 1.00 73.55 C ATOM 301 SG CYS A 21 0.517 3.025 6.335 1.00 24.15 S ATOM 0 H CYS A 21 2.216 1.927 8.607 1.00 45.53 H new ATOM 0 HA CYS A 21 -0.710 1.694 8.884 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.039 0.693 6.620 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.692 0.962 6.606 1.00 73.55 H new ATOM 306 N ILE A 22 -0.669 -0.608 9.764 1.00 3.24 N ATOM 307 CA ILE A 22 -0.708 -1.977 10.263 1.00 15.53 C ATOM 308 C ILE A 22 -1.814 -2.778 9.584 1.00 20.44 C ATOM 309 O ILE A 22 -2.956 -2.333 9.469 1.00 73.33 O ATOM 310 CB ILE A 22 -0.925 -2.015 11.787 1.00 22.41 C ATOM 311 CG1 ILE A 22 0.094 -1.117 12.492 1.00 4.40 C ATOM 312 CG2 ILE A 22 -0.823 -3.444 12.301 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.122 -1.014 13.985 1.00 41.44 C ATOM 0 H ILE A 22 -1.445 -0.023 10.075 1.00 3.24 H new ATOM 0 HA ILE A 22 0.258 -2.425 10.030 1.00 15.53 H new ATOM 0 HB ILE A 22 -1.925 -1.640 12.006 1.00 22.41 H new ATOM 0 HG12 ILE A 22 1.096 -1.502 12.304 1.00 4.40 H new ATOM 0 HG13 ILE A 22 0.049 -0.119 12.057 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -0.979 -3.455 13.380 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -1.583 -4.059 11.819 1.00 13.45 H new ATOM 0 HG23 ILE A 22 0.165 -3.843 12.073 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.636 -0.362 14.418 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.111 -0.601 14.182 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.047 -2.005 14.433 1.00 41.44 H new ATOM 325 N PRO A 23 -1.469 -3.989 9.122 1.00 3.11 N ATOM 326 CA PRO A 23 -2.419 -4.879 8.448 1.00 22.31 C ATOM 327 C PRO A 23 -3.471 -5.434 9.403 1.00 64.35 C ATOM 328 O PRO A 23 -4.648 -5.536 9.055 1.00 64.41 O ATOM 329 CB PRO A 23 -1.532 -6.008 7.917 1.00 71.00 C ATOM 330 CG PRO A 23 -0.346 -6.015 8.819 1.00 71.35 C ATOM 331 CD PRO A 23 -0.126 -4.583 9.224 1.00 74.24 C ATOM 0 HA PRO A 23 -2.983 -4.361 7.673 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -2.053 -6.965 7.941 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -1.241 -5.829 6.882 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -0.523 -6.645 9.691 1.00 71.35 H new ATOM 0 HG3 PRO A 23 0.530 -6.415 8.309 1.00 71.35 H new ATOM 0 HD2 PRO A 23 0.270 -4.508 10.237 1.00 74.24 H new ATOM 0 HD3 PRO A 23 0.585 -4.084 8.566 1.00 74.24 H new ATOM 339 N THR A 24 -3.040 -5.791 10.609 1.00 35.23 N ATOM 340 CA THR A 24 -3.945 -6.336 11.613 1.00 52.02 C ATOM 341 C THR A 24 -4.434 -5.247 12.561 1.00 41.21 C ATOM 342 O THR A 24 -4.823 -5.526 13.696 1.00 51.11 O ATOM 343 CB THR A 24 -3.268 -7.449 12.434 1.00 24.44 C ATOM 344 OG1 THR A 24 -1.897 -7.114 12.677 1.00 60.50 O ATOM 345 CG2 THR A 24 -3.348 -8.783 11.707 1.00 2.22 C ATOM 0 H THR A 24 -2.070 -5.712 10.914 1.00 35.23 H new ATOM 0 HA THR A 24 -4.796 -6.756 11.077 1.00 52.02 H new ATOM 0 HB THR A 24 -3.794 -7.539 13.385 1.00 24.44 H new ATOM 0 HG1 THR A 24 -1.474 -7.826 13.201 1.00 60.50 H new ATOM 0 HG21 THR A 24 -2.863 -9.554 12.306 1.00 2.22 H new ATOM 0 HG22 THR A 24 -4.393 -9.050 11.550 1.00 2.22 H new ATOM 0 HG23 THR A 24 -2.845 -8.703 10.743 1.00 2.22 H new ATOM 353 N LEU A 25 -4.412 -4.005 12.090 1.00 73.44 N ATOM 354 CA LEU A 25 -4.855 -2.872 12.896 1.00 11.53 C ATOM 355 C LEU A 25 -6.228 -3.140 13.503 1.00 74.14 C ATOM 356 O LEU A 25 -7.025 -3.918 12.978 1.00 21.24 O ATOM 357 CB LEU A 25 -4.899 -1.602 12.045 1.00 35.20 C ATOM 358 CG LEU A 25 -5.783 -1.659 10.798 1.00 34.14 C ATOM 359 CD1 LEU A 25 -7.235 -1.392 11.161 1.00 23.31 C ATOM 360 CD2 LEU A 25 -5.299 -0.662 9.756 1.00 13.33 C ATOM 0 H LEU A 25 -4.092 -3.757 11.154 1.00 73.44 H new ATOM 0 HA LEU A 25 -4.141 -2.733 13.708 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -5.243 -0.780 12.673 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -3.882 -1.362 11.734 1.00 35.20 H new ATOM 0 HG LEU A 25 -5.715 -2.660 10.372 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -7.849 -1.437 10.262 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -7.577 -2.145 11.871 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -7.322 -0.403 11.611 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -5.939 -0.716 8.876 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -5.337 0.345 10.171 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -4.273 -0.900 9.474 1.00 13.33 H new ATOM 372 N PRO A 26 -6.515 -2.478 14.634 1.00 73.52 N ATOM 373 CA PRO A 26 -7.793 -2.626 15.336 1.00 3.22 C ATOM 374 C PRO A 26 -8.953 -2.006 14.564 1.00 5.35 C ATOM 375 O PRO A 26 -8.762 -1.258 13.605 1.00 41.33 O ATOM 376 CB PRO A 26 -7.565 -1.877 16.651 1.00 25.40 C ATOM 377 CG PRO A 26 -6.498 -0.884 16.341 1.00 11.45 C ATOM 378 CD PRO A 26 -5.612 -1.535 15.315 1.00 24.41 C ATOM 0 HA PRO A 26 -8.066 -3.673 15.468 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -8.477 -1.385 16.990 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -7.255 -2.556 17.445 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -6.926 0.042 15.956 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -5.933 -0.626 17.237 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -5.196 -0.804 14.621 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -4.770 -2.049 15.779 1.00 24.41 H new ATOM 386 N PRO A 27 -10.185 -2.322 14.990 1.00 30.52 N ATOM 387 CA PRO A 27 -11.400 -1.805 14.354 1.00 3.15 C ATOM 388 C PRO A 27 -11.592 -0.312 14.598 1.00 53.11 C ATOM 389 O PRO A 27 -10.731 0.348 15.181 1.00 12.54 O ATOM 390 CB PRO A 27 -12.519 -2.605 15.024 1.00 62.32 C ATOM 391 CG PRO A 27 -11.960 -3.005 16.346 1.00 12.35 C ATOM 392 CD PRO A 27 -10.486 -3.208 16.127 1.00 13.31 C ATOM 0 HA PRO A 27 -11.370 -1.914 13.270 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -13.420 -2.003 15.141 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -12.793 -3.477 14.430 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -12.141 -2.235 17.096 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -12.430 -3.919 16.708 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -9.908 -2.938 17.011 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -10.253 -4.248 15.899 1.00 13.31 H new ATOM 400 N LEU A 28 -12.726 0.215 14.149 1.00 52.22 N ATOM 401 CA LEU A 28 -13.031 1.631 14.319 1.00 63.02 C ATOM 402 C LEU A 28 -11.883 2.500 13.817 1.00 11.23 C ATOM 403 O LEU A 28 -11.665 3.607 14.310 1.00 22.14 O ATOM 404 CB LEU A 28 -13.313 1.939 15.791 1.00 52.01 C ATOM 405 CG LEU A 28 -14.751 1.717 16.260 1.00 52.11 C ATOM 406 CD1 LEU A 28 -15.682 2.742 15.631 1.00 54.41 C ATOM 407 CD2 LEU A 28 -15.208 0.304 15.928 1.00 1.33 C ATOM 0 H LEU A 28 -13.449 -0.317 13.665 1.00 52.22 H new ATOM 0 HA LEU A 28 -13.919 1.859 13.730 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -12.653 1.324 16.403 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -13.046 2.979 15.981 1.00 52.01 H new ATOM 0 HG LEU A 28 -14.783 1.843 17.342 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -16.701 2.568 15.976 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -15.367 3.745 15.919 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -15.646 2.649 14.546 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -16.234 0.164 16.269 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -15.160 0.150 14.850 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -14.558 -0.415 16.427 1.00 1.33 H new ATOM 419 N THR A 29 -11.151 1.992 12.830 1.00 54.15 N ATOM 420 CA THR A 29 -10.026 2.722 12.259 1.00 42.35 C ATOM 421 C THR A 29 -10.439 4.129 11.840 1.00 42.22 C ATOM 422 O THR A 29 -9.663 5.075 11.960 1.00 4.55 O ATOM 423 CB THR A 29 -9.440 1.987 11.039 1.00 35.23 C ATOM 424 OG1 THR A 29 -9.364 0.581 11.304 1.00 34.35 O ATOM 425 CG2 THR A 29 -8.056 2.519 10.699 1.00 54.42 C ATOM 0 H THR A 29 -11.317 1.078 12.410 1.00 54.15 H new ATOM 0 HA THR A 29 -9.264 2.786 13.036 1.00 42.35 H new ATOM 0 HB THR A 29 -10.098 2.161 10.188 1.00 35.23 H new ATOM 0 HG1 THR A 29 -9.136 0.438 12.246 1.00 34.35 H new ATOM 0 HG21 THR A 29 -7.663 1.984 9.834 1.00 54.42 H new ATOM 0 HG22 THR A 29 -8.121 3.583 10.469 1.00 54.42 H new ATOM 0 HG23 THR A 29 -7.391 2.372 11.550 1.00 54.42 H new ATOM 433 N GLY A 30 -11.667 4.258 11.348 1.00 5.11 N ATOM 434 CA GLY A 30 -12.162 5.554 10.919 1.00 14.12 C ATOM 435 C GLY A 30 -13.172 6.138 11.886 1.00 72.32 C ATOM 436 O GLY A 30 -14.221 6.634 11.476 1.00 71.11 O ATOM 0 H GLY A 30 -12.328 3.489 11.239 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -11.324 6.243 10.814 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -12.620 5.457 9.935 1.00 14.12 H new ATOM 440 N GLY A 31 -12.858 6.078 13.177 1.00 25.30 N ATOM 441 CA GLY A 31 -13.757 6.607 14.185 1.00 65.12 C ATOM 442 C GLY A 31 -13.033 7.014 15.453 1.00 75.03 C ATOM 443 O GLY A 31 -13.139 8.157 15.898 1.00 24.12 O ATOM 0 H GLY A 31 -11.996 5.672 13.542 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -14.285 7.470 13.779 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -14.510 5.856 14.425 1.00 65.12 H new ATOM 447 N HIS A 32 -12.294 6.076 16.038 1.00 15.21 N ATOM 448 CA HIS A 32 -11.550 6.343 17.263 1.00 61.41 C ATOM 449 C HIS A 32 -10.107 5.862 17.138 1.00 51.14 C ATOM 450 O HIS A 32 -9.731 4.841 17.713 1.00 20.32 O ATOM 451 CB HIS A 32 -12.225 5.661 18.454 1.00 71.20 C ATOM 452 CG HIS A 32 -11.594 5.994 19.771 1.00 34.13 C ATOM 453 ND1 HIS A 32 -10.752 5.132 20.441 1.00 74.11 N ATOM 454 CD2 HIS A 32 -11.685 7.104 20.541 1.00 35.11 C ATOM 455 CE1 HIS A 32 -10.354 5.696 21.568 1.00 12.22 C ATOM 456 NE2 HIS A 32 -10.906 6.893 21.652 1.00 11.43 N ATOM 0 H HIS A 32 -12.195 5.125 15.683 1.00 15.21 H new ATOM 0 HA HIS A 32 -11.543 7.421 17.427 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -13.276 5.950 18.480 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -12.195 4.581 18.309 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -12.263 7.990 20.322 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -9.690 5.254 22.296 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -10.775 7.554 22.418 1.00 11.43 H new ATOM 464 N ALA A 33 -9.305 6.605 16.382 1.00 32.43 N ATOM 465 CA ALA A 33 -7.904 6.255 16.182 1.00 33.44 C ATOM 466 C ALA A 33 -7.181 6.101 17.516 1.00 13.02 C ATOM 467 O ALA A 33 -6.711 5.014 17.856 1.00 74.44 O ATOM 468 CB ALA A 33 -7.214 7.306 15.325 1.00 33.01 C ATOM 0 H ALA A 33 -9.601 7.453 15.898 1.00 32.43 H new ATOM 0 HA ALA A 33 -7.865 5.297 15.664 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -6.169 7.031 15.184 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -7.707 7.366 14.355 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -7.271 8.275 15.821 1.00 33.01 H new TER 474 ALA A 33