USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 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 OE1 :...(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU OE1 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 155:sc= -0.15 (180deg=-0.338) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.24) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.536 0.394 1.180 1.00 62.34 N ATOM 2 CA GLY A 1 1.745 0.301 -0.253 1.00 74.25 C ATOM 3 C GLY A 1 1.935 1.659 -0.900 1.00 11.45 C ATOM 4 O GLY A 1 1.212 2.019 -1.828 1.00 74.31 O ATOM 0 H2 GLY A 1 1.010 -0.440 1.509 1.00 62.34 H new ATOM 0 HA2 GLY A 1 2.620 -0.318 -0.450 1.00 74.25 H new ATOM 0 HA3 GLY A 1 0.891 -0.200 -0.710 1.00 74.25 H new ATOM 8 N VAL A 2 2.911 2.416 -0.408 1.00 3.20 N ATOM 9 CA VAL A 2 3.194 3.742 -0.944 1.00 22.34 C ATOM 10 C VAL A 2 4.649 4.132 -0.706 1.00 42.34 C ATOM 11 O VAL A 2 5.331 4.610 -1.613 1.00 30.45 O ATOM 12 CB VAL A 2 2.279 4.809 -0.314 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.881 4.731 -0.909 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.233 4.647 1.198 1.00 0.11 C ATOM 0 H VAL A 2 3.519 2.133 0.361 1.00 3.20 H new ATOM 0 HA VAL A 2 3.003 3.697 -2.016 1.00 22.34 H new ATOM 0 HB VAL A 2 2.690 5.793 -0.538 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.248 5.492 -0.452 1.00 34.40 H new ATOM 0 HG12 VAL A 2 0.933 4.900 -1.985 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.458 3.745 -0.717 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.582 5.409 1.626 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.847 3.659 1.446 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.238 4.757 1.606 1.00 0.11 H new ATOM 24 N LEU A 3 5.118 3.923 0.519 1.00 3.24 N ATOM 25 CA LEU A 3 6.494 4.252 0.878 1.00 4.33 C ATOM 26 C LEU A 3 6.756 3.965 2.352 1.00 31.14 C ATOM 27 O LEU A 3 5.968 4.342 3.219 1.00 61.12 O ATOM 28 CB LEU A 3 6.783 5.723 0.574 1.00 32.30 C ATOM 29 CG LEU A 3 7.911 6.366 1.380 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.234 5.670 1.097 1.00 51.20 C ATOM 31 CD2 LEU A 3 8.011 7.852 1.068 1.00 22.20 C ATOM 0 H LEU A 3 4.567 3.527 1.280 1.00 3.24 H new ATOM 0 HA LEU A 3 7.158 3.626 0.282 1.00 4.33 H new ATOM 0 HB2 LEU A 3 7.023 5.814 -0.485 1.00 32.30 H new ATOM 0 HB3 LEU A 3 5.871 6.294 0.744 1.00 32.30 H new ATOM 0 HG LEU A 3 7.683 6.253 2.440 1.00 12.33 H new ATOM 0 HD11 LEU A 3 10.025 6.142 1.680 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.158 4.618 1.373 1.00 51.20 H new ATOM 0 HD13 LEU A 3 9.468 5.751 0.035 1.00 51.20 H new ATOM 0 HD21 LEU A 3 8.820 8.293 1.651 1.00 22.20 H new ATOM 0 HD22 LEU A 3 8.214 7.988 0.006 1.00 22.20 H new ATOM 0 HD23 LEU A 3 7.071 8.341 1.323 1.00 22.20 H new ATOM 43 N GLY A 4 7.870 3.295 2.631 1.00 61.02 N ATOM 44 CA GLY A 4 8.218 2.970 4.002 1.00 4.32 C ATOM 45 C GLY A 4 9.470 2.121 4.097 1.00 61.44 C ATOM 46 O GLY A 4 10.545 2.539 3.668 1.00 63.24 O ATOM 0 H GLY A 4 8.538 2.971 1.932 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.364 3.892 4.565 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.387 2.440 4.469 1.00 4.32 H new ATOM 50 N ASN A 5 9.331 0.927 4.663 1.00 14.04 N ATOM 51 CA ASN A 5 10.461 0.018 4.815 1.00 32.54 C ATOM 52 C ASN A 5 9.994 -1.435 4.820 1.00 3.12 C ATOM 53 O ASN A 5 10.173 -2.158 3.840 1.00 64.31 O ATOM 54 CB ASN A 5 11.219 0.325 6.108 1.00 63.13 C ATOM 55 CG ASN A 5 12.400 -0.602 6.321 1.00 34.53 C ATOM 56 OD1 ASN A 5 13.122 -0.932 5.380 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.601 -1.028 7.563 1.00 5.14 N ATOM 0 H ASN A 5 8.448 0.566 5.024 1.00 14.04 H new ATOM 0 HA ASN A 5 11.129 0.164 3.966 1.00 32.54 H new ATOM 0 HB2 ASN A 5 11.570 1.357 6.084 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.537 0.240 6.954 1.00 63.13 H new ATOM 0 HD21 ASN A 5 13.379 -1.655 7.768 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.977 -0.728 8.312 1.00 5.14 H new ATOM 64 N ASP A 6 9.395 -1.854 5.929 1.00 35.02 N ATOM 65 CA ASP A 6 8.901 -3.220 6.062 1.00 35.45 C ATOM 66 C ASP A 6 7.854 -3.524 4.995 1.00 42.10 C ATOM 67 O ASP A 6 8.176 -4.034 3.922 1.00 34.45 O ATOM 68 CB ASP A 6 8.306 -3.437 7.454 1.00 42.25 C ATOM 69 CG ASP A 6 7.583 -4.764 7.574 1.00 51.25 C ATOM 70 OD1 ASP A 6 6.336 -4.756 7.643 1.00 73.53 O ATOM 71 OD2 ASP A 6 8.264 -5.810 7.599 1.00 43.20 O1- ATOM 0 H ASP A 6 9.240 -1.268 6.749 1.00 35.02 H new ATOM 0 HA ASP A 6 9.742 -3.900 5.925 1.00 35.45 H new ATOM 0 HB2 ASP A 6 9.102 -3.392 8.197 1.00 42.25 H new ATOM 0 HB3 ASP A 6 7.613 -2.627 7.680 1.00 42.25 H new ATOM 76 N ALA A 7 6.599 -3.209 5.298 1.00 75.22 N ATOM 77 CA ALA A 7 5.504 -3.448 4.365 1.00 14.22 C ATOM 78 C ALA A 7 4.166 -3.046 4.974 1.00 42.45 C ATOM 79 O ALA A 7 4.064 -2.829 6.181 1.00 44.53 O ATOM 80 CB ALA A 7 5.478 -4.910 3.945 1.00 62.52 C ATOM 0 H ALA A 7 6.315 -2.788 6.182 1.00 75.22 H new ATOM 0 HA ALA A 7 5.671 -2.831 3.482 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.656 -5.074 3.249 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.420 -5.166 3.461 1.00 62.52 H new ATOM 0 HB3 ALA A 7 5.339 -5.539 4.824 1.00 62.52 H new ATOM 86 N GLU A 8 3.142 -2.949 4.132 1.00 11.14 N ATOM 87 CA GLU A 8 1.810 -2.572 4.589 1.00 75.51 C ATOM 88 C GLU A 8 0.801 -3.679 4.297 1.00 42.04 C ATOM 89 O GLU A 8 -0.332 -3.643 4.775 1.00 2.14 O ATOM 90 CB GLU A 8 1.365 -1.271 3.918 1.00 13.23 C ATOM 91 CG GLU A 8 0.723 -1.477 2.557 1.00 32.11 C ATOM 92 CD GLU A 8 0.243 -0.179 1.936 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.750 0.891 2.331 1.00 41.33 O ATOM 0 H GLU A 8 3.210 -3.126 3.130 1.00 11.14 H new ATOM 0 HA GLU A 8 1.854 -2.419 5.667 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.657 -0.759 4.570 1.00 13.23 H new ATOM 0 HB3 GLU A 8 2.229 -0.615 3.807 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.441 -1.951 1.889 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.120 -2.161 2.657 1.00 32.11 H new ATOM 100 N GLY A 9 1.221 -4.662 3.506 1.00 41.22 N ATOM 101 CA GLY A 9 0.343 -5.765 3.162 1.00 65.24 C ATOM 102 C GLY A 9 0.598 -6.295 1.766 1.00 63.20 C ATOM 103 O GLY A 9 0.294 -7.451 1.469 1.00 4.01 O ATOM 0 H GLY A 9 2.154 -4.714 3.097 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.477 -6.571 3.883 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -0.694 -5.438 3.239 1.00 65.24 H new ATOM 107 N ILE A 10 1.156 -5.450 0.906 1.00 24.13 N ATOM 108 CA ILE A 10 1.451 -5.840 -0.467 1.00 13.42 C ATOM 109 C ILE A 10 2.841 -6.457 -0.576 1.00 15.31 C ATOM 110 O ILE A 10 3.652 -6.356 0.345 1.00 52.41 O ATOM 111 CB ILE A 10 1.357 -4.639 -1.427 1.00 34.13 C ATOM 112 CG1 ILE A 10 0.325 -3.631 -0.917 1.00 0.23 C ATOM 113 CG2 ILE A 10 1.000 -5.109 -2.829 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.052 -4.225 -0.718 1.00 3.24 C ATOM 0 H ILE A 10 1.413 -4.490 1.136 1.00 24.13 H new ATOM 0 HA ILE A 10 0.704 -6.581 -0.752 1.00 13.42 H new ATOM 0 HB ILE A 10 2.329 -4.147 -1.467 1.00 34.13 H new ATOM 0 HG12 ILE A 10 0.672 -3.214 0.028 1.00 0.23 H new ATOM 0 HG13 ILE A 10 0.257 -2.804 -1.624 1.00 0.23 H new ATOM 0 HG21 ILE A 10 0.937 -4.249 -3.496 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.768 -5.793 -3.190 1.00 73.34 H new ATOM 0 HG23 ILE A 10 0.039 -5.622 -2.807 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -1.732 -3.454 -0.355 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -1.420 -4.616 -1.666 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -0.998 -5.033 0.011 1.00 3.24 H new ATOM 126 N THR A 11 3.112 -7.096 -1.711 1.00 22.22 N ATOM 127 CA THR A 11 4.404 -7.728 -1.942 1.00 42.12 C ATOM 128 C THR A 11 5.290 -6.861 -2.829 1.00 5.54 C ATOM 129 O THR A 11 6.502 -7.068 -2.906 1.00 30.15 O ATOM 130 CB THR A 11 4.242 -9.114 -2.595 1.00 52.23 C ATOM 131 OG1 THR A 11 3.281 -9.889 -1.869 1.00 51.32 O ATOM 132 CG2 THR A 11 5.572 -9.853 -2.634 1.00 24.35 C ATOM 0 H THR A 11 2.453 -7.189 -2.484 1.00 22.22 H new ATOM 0 HA THR A 11 4.877 -7.847 -0.967 1.00 42.12 H new ATOM 0 HB THR A 11 3.894 -8.970 -3.618 1.00 52.23 H new ATOM 0 HG1 THR A 11 3.183 -10.768 -2.292 1.00 51.32 H new ATOM 0 HG21 THR A 11 5.433 -10.829 -3.099 1.00 24.35 H new ATOM 0 HG22 THR A 11 6.293 -9.275 -3.212 1.00 24.35 H new ATOM 0 HG23 THR A 11 5.945 -9.985 -1.618 1.00 24.35 H new ATOM 140 N LEU A 12 4.679 -5.890 -3.498 1.00 42.33 N ATOM 141 CA LEU A 12 5.413 -4.989 -4.380 1.00 52.12 C ATOM 142 C LEU A 12 6.621 -4.392 -3.666 1.00 23.43 C ATOM 143 O LEU A 12 6.761 -4.518 -2.449 1.00 15.54 O ATOM 144 CB LEU A 12 4.496 -3.871 -4.878 1.00 32.55 C ATOM 145 CG LEU A 12 3.248 -4.315 -5.642 1.00 74.22 C ATOM 146 CD1 LEU A 12 2.144 -3.278 -5.511 1.00 72.55 C ATOM 147 CD2 LEU A 12 3.580 -4.562 -7.107 1.00 74.22 C ATOM 0 H LEU A 12 3.677 -5.706 -3.447 1.00 42.33 H new ATOM 0 HA LEU A 12 5.768 -5.566 -5.234 1.00 52.12 H new ATOM 0 HB2 LEU A 12 4.180 -3.278 -4.019 1.00 32.55 H new ATOM 0 HB3 LEU A 12 5.077 -3.212 -5.523 1.00 32.55 H new ATOM 0 HG LEU A 12 2.893 -5.249 -5.208 1.00 74.22 H new ATOM 0 HD11 LEU A 12 1.264 -3.612 -6.061 1.00 72.55 H new ATOM 0 HD12 LEU A 12 1.887 -3.151 -4.459 1.00 72.55 H new ATOM 0 HD13 LEU A 12 2.488 -2.327 -5.918 1.00 72.55 H new ATOM 0 HD21 LEU A 12 2.680 -4.877 -7.636 1.00 74.22 H new ATOM 0 HD22 LEU A 12 3.960 -3.643 -7.554 1.00 74.22 H new ATOM 0 HD23 LEU A 12 4.337 -5.342 -7.182 1.00 74.22 H new ATOM 159 N LEU A 13 7.490 -3.740 -4.430 1.00 42.53 N ATOM 160 CA LEU A 13 8.686 -3.120 -3.870 1.00 43.11 C ATOM 161 C LEU A 13 8.326 -1.894 -3.037 1.00 14.51 C ATOM 162 O LEU A 13 8.614 -1.818 -1.843 1.00 22.33 O ATOM 163 CB LEU A 13 9.651 -2.724 -4.989 1.00 5.32 C ATOM 164 CG LEU A 13 10.513 -1.489 -4.727 1.00 14.01 C ATOM 165 CD1 LEU A 13 11.350 -1.679 -3.471 1.00 73.32 C ATOM 166 CD2 LEU A 13 11.405 -1.197 -5.925 1.00 3.10 C ATOM 0 H LEU A 13 7.389 -3.627 -5.439 1.00 42.53 H new ATOM 0 HA LEU A 13 9.171 -3.848 -3.220 1.00 43.11 H new ATOM 0 HB2 LEU A 13 10.312 -3.568 -5.187 1.00 5.32 H new ATOM 0 HB3 LEU A 13 9.072 -2.552 -5.897 1.00 5.32 H new ATOM 0 HG LEU A 13 9.853 -0.635 -4.574 1.00 14.01 H new ATOM 0 HD11 LEU A 13 11.957 -0.790 -3.300 1.00 73.32 H new ATOM 0 HD12 LEU A 13 10.693 -1.839 -2.616 1.00 73.32 H new ATOM 0 HD13 LEU A 13 12.001 -2.544 -3.595 1.00 73.32 H new ATOM 0 HD21 LEU A 13 12.011 -0.315 -5.721 1.00 3.10 H new ATOM 0 HD22 LEU A 13 12.057 -2.051 -6.110 1.00 3.10 H new ATOM 0 HD23 LEU A 13 10.786 -1.016 -6.804 1.00 3.10 H new ATOM 178 N PRO A 14 7.677 -0.911 -3.681 1.00 44.14 N ATOM 179 CA PRO A 14 7.260 0.328 -3.018 1.00 1.44 C ATOM 180 C PRO A 14 6.129 0.100 -2.022 1.00 24.23 C ATOM 181 O PRO A 14 4.952 0.232 -2.362 1.00 42.45 O ATOM 182 CB PRO A 14 6.784 1.207 -4.177 1.00 53.41 C ATOM 183 CG PRO A 14 6.379 0.245 -5.240 1.00 61.43 C ATOM 184 CD PRO A 14 7.301 -0.935 -5.104 1.00 25.12 C ATOM 0 HA PRO A 14 8.067 0.770 -2.434 1.00 1.44 H new ATOM 0 HB2 PRO A 14 5.949 1.840 -3.877 1.00 53.41 H new ATOM 0 HB3 PRO A 14 7.577 1.869 -4.524 1.00 53.41 H new ATOM 0 HG2 PRO A 14 5.339 -0.057 -5.118 1.00 61.43 H new ATOM 0 HG3 PRO A 14 6.466 0.696 -6.228 1.00 61.43 H new ATOM 0 HD2 PRO A 14 6.803 -1.867 -5.373 1.00 25.12 H new ATOM 0 HD3 PRO A 14 8.173 -0.841 -5.752 1.00 25.12 H new ATOM 192 N LEU A 15 6.491 -0.243 -0.790 1.00 25.00 N ATOM 193 CA LEU A 15 5.505 -0.488 0.257 1.00 63.21 C ATOM 194 C LEU A 15 5.670 0.503 1.404 1.00 33.43 C ATOM 195 O LEU A 15 6.557 1.357 1.378 1.00 14.01 O ATOM 196 CB LEU A 15 5.635 -1.920 0.781 1.00 13.14 C ATOM 197 CG LEU A 15 4.811 -2.980 0.049 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.399 -3.041 0.612 1.00 63.42 C ATOM 199 CD2 LEU A 15 4.780 -2.694 -1.445 1.00 12.54 C ATOM 0 H LEU A 15 7.460 -0.358 -0.492 1.00 25.00 H new ATOM 0 HA LEU A 15 4.513 -0.353 -0.173 1.00 63.21 H new ATOM 0 HB2 LEU A 15 6.685 -2.209 0.734 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.349 -1.928 1.833 1.00 13.14 H new ATOM 0 HG LEU A 15 5.284 -3.950 0.203 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.827 -3.801 0.079 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.440 -3.295 1.671 1.00 63.42 H new ATOM 0 HD13 LEU A 15 2.916 -2.071 0.490 1.00 63.42 H new ATOM 0 HD21 LEU A 15 4.189 -3.458 -1.950 1.00 12.54 H new ATOM 0 HD22 LEU A 15 4.332 -1.716 -1.619 1.00 12.54 H new ATOM 0 HD23 LEU A 15 5.797 -2.703 -1.838 1.00 12.54 H new ATOM 211 N CYS A 16 4.812 0.383 2.411 1.00 61.13 N ATOM 212 CA CYS A 16 4.863 1.266 3.570 1.00 24.35 C ATOM 213 C CYS A 16 5.551 0.581 4.747 1.00 71.34 C ATOM 214 O CYS A 16 5.907 -0.596 4.673 1.00 1.25 O ATOM 215 CB CYS A 16 3.451 1.698 3.971 1.00 2.42 C ATOM 216 SG CYS A 16 3.334 3.426 4.535 1.00 15.21 S ATOM 0 H CYS A 16 4.072 -0.318 2.448 1.00 61.13 H new ATOM 0 HA CYS A 16 5.442 2.148 3.297 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.785 1.559 3.120 1.00 2.42 H new ATOM 0 HB3 CYS A 16 3.094 1.043 4.766 1.00 2.42 H new ATOM 221 N PHE A 17 5.735 1.325 5.832 1.00 24.31 N ATOM 222 CA PHE A 17 6.381 0.790 7.025 1.00 63.23 C ATOM 223 C PHE A 17 5.524 -0.298 7.666 1.00 60.43 C ATOM 224 O PHE A 17 4.373 -0.505 7.282 1.00 41.01 O ATOM 225 CB PHE A 17 6.643 1.909 8.035 1.00 2.55 C ATOM 226 CG PHE A 17 7.652 2.917 7.564 1.00 51.31 C ATOM 227 CD1 PHE A 17 8.992 2.580 7.462 1.00 45.30 C ATOM 228 CD2 PHE A 17 7.260 4.202 7.223 1.00 20.24 C ATOM 229 CE1 PHE A 17 9.923 3.505 7.029 1.00 71.32 C ATOM 230 CE2 PHE A 17 8.187 5.131 6.788 1.00 71.33 C ATOM 231 CZ PHE A 17 9.520 4.782 6.692 1.00 34.13 C ATOM 0 H PHE A 17 5.446 2.300 5.910 1.00 24.31 H new ATOM 0 HA PHE A 17 7.332 0.350 6.726 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.705 2.420 8.251 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.989 1.470 8.970 1.00 2.55 H new ATOM 0 HD1 PHE A 17 9.313 1.583 7.724 1.00 45.30 H new ATOM 0 HD2 PHE A 17 6.219 4.481 7.298 1.00 20.24 H new ATOM 0 HE1 PHE A 17 10.965 3.229 6.954 1.00 71.32 H new ATOM 0 HE2 PHE A 17 7.869 6.129 6.523 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.246 5.507 6.354 1.00 34.13 H new ATOM 241 N LYS A 18 6.094 -0.992 8.646 1.00 1.21 N ATOM 242 CA LYS A 18 5.384 -2.058 9.342 1.00 62.13 C ATOM 243 C LYS A 18 4.185 -1.505 10.106 1.00 15.42 C ATOM 244 O LYS A 18 3.041 -1.901 9.883 1.00 3.42 O ATOM 245 CB LYS A 18 6.327 -2.781 10.306 1.00 0.31 C ATOM 246 CG LYS A 18 5.635 -3.318 11.547 1.00 31.53 C ATOM 247 CD LYS A 18 6.516 -4.303 12.296 1.00 52.31 C ATOM 248 CE LYS A 18 7.495 -3.588 13.215 1.00 61.14 C ATOM 249 NZ LYS A 18 6.874 -3.243 14.525 1.00 1.02 N1+ ATOM 0 H LYS A 18 7.046 -0.835 8.976 1.00 1.21 H new ATOM 0 HA LYS A 18 5.022 -2.766 8.597 1.00 62.13 H new ATOM 0 HB2 LYS A 18 6.806 -3.608 9.781 1.00 0.31 H new ATOM 0 HB3 LYS A 18 7.118 -2.095 10.610 1.00 0.31 H new ATOM 0 HG2 LYS A 18 5.373 -2.490 12.205 1.00 31.53 H new ATOM 0 HG3 LYS A 18 4.703 -3.806 11.262 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.892 -4.978 12.882 1.00 52.31 H new ATOM 0 HD3 LYS A 18 7.067 -4.916 11.582 1.00 52.31 H new ATOM 0 HE2 LYS A 18 8.366 -4.222 13.381 1.00 61.14 H new ATOM 0 HE3 LYS A 18 7.850 -2.679 12.730 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 7.572 -2.757 15.123 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 6.058 -2.618 14.368 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 6.558 -4.113 14.999 1.00 1.02 H new ATOM 263 N PRO A 19 4.451 -0.568 11.028 1.00 32.10 N ATOM 264 CA PRO A 19 3.406 0.060 11.842 1.00 3.04 C ATOM 265 C PRO A 19 2.508 0.981 11.023 1.00 51.54 C ATOM 266 O PRO A 19 1.286 0.962 11.168 1.00 31.43 O ATOM 267 CB PRO A 19 4.197 0.865 12.875 1.00 72.15 C ATOM 268 CG PRO A 19 5.506 1.142 12.219 1.00 62.23 C ATOM 269 CD PRO A 19 5.792 -0.049 11.347 1.00 70.32 C ATOM 0 HA PRO A 19 2.733 -0.677 12.280 1.00 3.04 H new ATOM 0 HB2 PRO A 19 3.681 1.789 13.136 1.00 72.15 H new ATOM 0 HB3 PRO A 19 4.329 0.302 13.799 1.00 72.15 H new ATOM 0 HG2 PRO A 19 5.460 2.057 11.628 1.00 62.23 H new ATOM 0 HG3 PRO A 19 6.293 1.281 12.961 1.00 62.23 H new ATOM 0 HD2 PRO A 19 6.338 0.234 10.447 1.00 70.32 H new ATOM 0 HD3 PRO A 19 6.397 -0.792 11.867 1.00 70.32 H new ATOM 277 N ILE A 20 3.122 1.785 10.161 1.00 72.31 N ATOM 278 CA ILE A 20 2.378 2.712 9.318 1.00 33.31 C ATOM 279 C ILE A 20 1.618 1.970 8.223 1.00 13.21 C ATOM 280 O ILE A 20 2.046 0.910 7.764 1.00 71.52 O ATOM 281 CB ILE A 20 3.308 3.752 8.667 1.00 73.31 C ATOM 282 CG1 ILE A 20 4.272 4.328 9.707 1.00 10.13 C ATOM 283 CG2 ILE A 20 2.492 4.862 8.021 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.575 4.972 10.885 1.00 61.13 C ATOM 0 H ILE A 20 4.133 1.813 10.028 1.00 72.31 H new ATOM 0 HA ILE A 20 1.668 3.227 9.965 1.00 33.31 H new ATOM 0 HB ILE A 20 3.893 3.259 7.890 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.921 3.531 10.070 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.913 5.067 9.226 1.00 10.13 H new ATOM 0 HG21 ILE A 20 3.164 5.589 7.565 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.843 4.438 7.255 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.884 5.355 8.779 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.319 5.358 11.581 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.948 5.791 10.533 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.955 4.231 11.390 1.00 61.13 H new ATOM 296 N CYS A 21 0.489 2.534 7.807 1.00 45.53 N ATOM 297 CA CYS A 21 -0.330 1.928 6.765 1.00 4.24 C ATOM 298 C CYS A 21 -0.824 0.549 7.194 1.00 2.02 C ATOM 299 O CYS A 21 -0.644 -0.436 6.477 1.00 61.32 O ATOM 300 CB CYS A 21 0.465 1.815 5.463 1.00 73.55 C ATOM 301 SG CYS A 21 1.158 3.394 4.876 1.00 24.15 S ATOM 0 H CYS A 21 0.121 3.411 8.176 1.00 45.53 H new ATOM 0 HA CYS A 21 -1.196 2.569 6.599 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.279 1.104 5.607 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.183 1.405 4.689 1.00 73.55 H new ATOM 306 N ILE A 22 -1.445 0.488 8.367 1.00 3.24 N ATOM 307 CA ILE A 22 -1.965 -0.769 8.890 1.00 15.53 C ATOM 308 C ILE A 22 -3.043 -1.341 7.976 1.00 20.44 C ATOM 309 O ILE A 22 -3.958 -0.642 7.540 1.00 73.33 O ATOM 310 CB ILE A 22 -2.549 -0.592 10.304 1.00 22.41 C ATOM 311 CG1 ILE A 22 -1.495 -0.002 11.244 1.00 4.40 C ATOM 312 CG2 ILE A 22 -3.058 -1.922 10.838 1.00 13.45 C ATOM 313 CD1 ILE A 22 -2.001 0.228 12.651 1.00 41.44 C ATOM 0 H ILE A 22 -1.600 1.294 8.973 1.00 3.24 H new ATOM 0 HA ILE A 22 -1.125 -1.462 8.936 1.00 15.53 H new ATOM 0 HB ILE A 22 -3.389 0.100 10.250 1.00 22.41 H new ATOM 0 HG12 ILE A 22 -0.636 -0.672 11.280 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -1.143 0.945 10.834 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -3.468 -1.780 11.838 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -3.836 -2.305 10.178 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -2.235 -2.636 10.881 1.00 13.45 H new ATOM 0 HD11 ILE A 22 -1.201 0.647 13.261 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -2.841 0.922 12.627 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -2.326 -0.720 13.080 1.00 41.44 H new ATOM 325 N PRO A 23 -2.937 -2.645 7.679 1.00 3.11 N ATOM 326 CA PRO A 23 -3.895 -3.341 6.815 1.00 22.31 C ATOM 327 C PRO A 23 -5.260 -3.503 7.476 1.00 64.35 C ATOM 328 O PRO A 23 -6.292 -3.207 6.875 1.00 64.41 O ATOM 329 CB PRO A 23 -3.243 -4.708 6.592 1.00 71.00 C ATOM 330 CG PRO A 23 -2.365 -4.907 7.778 1.00 71.35 C ATOM 331 CD PRO A 23 -1.872 -3.540 8.163 1.00 74.24 C ATOM 0 HA PRO A 23 -4.089 -2.791 5.894 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.992 -5.496 6.517 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.668 -4.726 5.666 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -2.915 -5.368 8.598 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -1.533 -5.569 7.540 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -1.732 -3.452 9.240 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.913 -3.313 7.697 1.00 74.24 H new ATOM 339 N THR A 24 -5.258 -3.975 8.719 1.00 35.23 N ATOM 340 CA THR A 24 -6.495 -4.177 9.462 1.00 52.02 C ATOM 341 C THR A 24 -6.830 -2.959 10.314 1.00 41.21 C ATOM 342 O THR A 24 -7.605 -3.049 11.267 1.00 51.11 O ATOM 343 CB THR A 24 -6.408 -5.417 10.372 1.00 24.44 C ATOM 344 OG1 THR A 24 -5.592 -6.420 9.756 1.00 60.50 O ATOM 345 CG2 THR A 24 -7.793 -5.983 10.650 1.00 2.22 C ATOM 0 H THR A 24 -4.413 -4.225 9.232 1.00 35.23 H new ATOM 0 HA THR A 24 -7.284 -4.330 8.726 1.00 52.02 H new ATOM 0 HB THR A 24 -5.960 -5.115 11.319 1.00 24.44 H new ATOM 0 HG1 THR A 24 -5.540 -7.204 10.341 1.00 60.50 H new ATOM 0 HG21 THR A 24 -7.706 -6.858 11.294 1.00 2.22 H new ATOM 0 HG22 THR A 24 -8.402 -5.227 11.145 1.00 2.22 H new ATOM 0 HG23 THR A 24 -8.264 -6.270 9.710 1.00 2.22 H new ATOM 353 N LEU A 25 -6.244 -1.819 9.965 1.00 73.44 N ATOM 354 CA LEU A 25 -6.481 -0.580 10.698 1.00 11.53 C ATOM 355 C LEU A 25 -5.995 -0.699 12.139 1.00 74.14 C ATOM 356 O LEU A 25 -5.811 -1.794 12.669 1.00 21.24 O ATOM 357 CB LEU A 25 -7.970 -0.229 10.676 1.00 35.20 C ATOM 358 CG LEU A 25 -8.379 0.900 9.730 1.00 34.14 C ATOM 359 CD1 LEU A 25 -8.897 0.334 8.416 1.00 23.31 C ATOM 360 CD2 LEU A 25 -9.430 1.787 10.381 1.00 13.33 C ATOM 0 H LEU A 25 -5.601 -1.727 9.179 1.00 73.44 H new ATOM 0 HA LEU A 25 -5.919 0.216 10.210 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -8.530 -1.124 10.405 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -8.274 0.043 11.687 1.00 35.20 H new ATOM 0 HG LEU A 25 -7.499 1.508 9.519 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -9.183 1.152 7.755 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.115 -0.259 7.942 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -9.764 -0.297 8.609 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -9.709 2.585 9.693 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -10.310 1.191 10.622 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -9.024 2.221 11.295 1.00 13.33 H new ATOM 372 N PRO A 26 -5.785 0.455 12.789 1.00 73.52 N ATOM 373 CA PRO A 26 -5.321 0.508 14.179 1.00 3.22 C ATOM 374 C PRO A 26 -6.385 0.033 15.163 1.00 5.35 C ATOM 375 O PRO A 26 -7.555 -0.129 14.819 1.00 41.33 O ATOM 376 CB PRO A 26 -5.016 1.992 14.395 1.00 25.40 C ATOM 377 CG PRO A 26 -5.883 2.704 13.415 1.00 11.45 C ATOM 378 CD PRO A 26 -5.985 1.798 12.218 1.00 24.41 C ATOM 0 HA PRO A 26 -4.465 -0.145 14.349 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -5.240 2.297 15.417 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -3.962 2.209 14.222 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -6.867 2.904 13.838 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -5.452 3.667 13.140 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -6.955 1.886 11.729 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.228 2.034 11.470 1.00 24.41 H new ATOM 386 N PRO A 27 -5.970 -0.196 16.418 1.00 30.52 N ATOM 387 CA PRO A 27 -6.873 -0.654 17.479 1.00 3.15 C ATOM 388 C PRO A 27 -7.868 0.423 17.899 1.00 53.11 C ATOM 389 O PRO A 27 -7.918 1.502 17.307 1.00 12.54 O ATOM 390 CB PRO A 27 -5.924 -0.985 18.633 1.00 62.32 C ATOM 391 CG PRO A 27 -4.724 -0.136 18.393 1.00 12.35 C ATOM 392 CD PRO A 27 -4.589 -0.023 16.899 1.00 13.31 C ATOM 0 HA PRO A 27 -7.486 -1.496 17.158 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -6.380 -0.761 19.597 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -5.665 -2.044 18.641 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -4.843 0.847 18.850 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -3.834 -0.586 18.832 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -4.179 0.943 16.604 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -3.924 -0.788 16.497 1.00 13.31 H new ATOM 400 N LEU A 28 -8.659 0.123 18.923 1.00 52.22 N ATOM 401 CA LEU A 28 -9.653 1.066 19.423 1.00 63.02 C ATOM 402 C LEU A 28 -10.599 1.502 18.309 1.00 11.23 C ATOM 403 O LEU A 28 -10.745 2.693 18.033 1.00 22.14 O ATOM 404 CB LEU A 28 -8.964 2.290 20.030 1.00 52.01 C ATOM 405 CG LEU A 28 -9.716 2.990 21.163 1.00 52.11 C ATOM 406 CD1 LEU A 28 -8.738 3.620 22.143 1.00 54.41 C ATOM 407 CD2 LEU A 28 -10.665 4.040 20.604 1.00 1.33 C ATOM 0 H LEU A 28 -8.631 -0.766 19.423 1.00 52.22 H new ATOM 0 HA LEU A 28 -10.237 0.565 20.195 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -7.987 1.984 20.404 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -8.788 3.015 19.235 1.00 52.01 H new ATOM 0 HG LEU A 28 -10.305 2.245 21.698 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -9.291 4.114 22.942 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -8.099 2.846 22.568 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -8.122 4.353 21.622 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -11.192 4.528 21.424 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -10.097 4.783 20.045 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -11.387 3.562 19.942 1.00 1.33 H new ATOM 419 N THR A 29 -11.243 0.528 17.672 1.00 54.15 N ATOM 420 CA THR A 29 -12.176 0.811 16.588 1.00 42.35 C ATOM 421 C THR A 29 -13.596 0.404 16.965 1.00 42.22 C ATOM 422 O THR A 29 -14.427 0.140 16.098 1.00 4.55 O ATOM 423 CB THR A 29 -11.771 0.080 15.294 1.00 35.23 C ATOM 424 OG1 THR A 29 -10.349 -0.081 15.246 1.00 34.35 O ATOM 425 CG2 THR A 29 -12.241 0.850 14.069 1.00 54.42 C ATOM 0 H THR A 29 -11.135 -0.463 17.888 1.00 54.15 H new ATOM 0 HA THR A 29 -12.143 1.887 16.415 1.00 42.35 H new ATOM 0 HB THR A 29 -12.247 -0.901 15.293 1.00 35.23 H new ATOM 0 HG1 THR A 29 -10.100 -0.548 14.421 1.00 34.35 H new ATOM 0 HG21 THR A 29 -11.944 0.315 13.167 1.00 54.42 H new ATOM 0 HG22 THR A 29 -13.327 0.945 14.093 1.00 54.42 H new ATOM 0 HG23 THR A 29 -11.790 1.842 14.068 1.00 54.42 H new ATOM 433 N GLY A 30 -13.867 0.355 18.266 1.00 5.11 N ATOM 434 CA GLY A 30 -15.188 -0.020 18.735 1.00 14.12 C ATOM 435 C GLY A 30 -15.761 0.983 19.717 1.00 72.32 C ATOM 436 O GLY A 30 -16.690 0.672 20.461 1.00 71.11 O ATOM 0 H GLY A 30 -13.195 0.568 19.003 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -15.860 -0.113 17.882 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -15.137 -1.000 19.209 1.00 14.12 H new ATOM 440 N GLY A 31 -15.204 2.190 19.721 1.00 25.30 N ATOM 441 CA GLY A 31 -15.678 3.222 20.624 1.00 65.12 C ATOM 442 C GLY A 31 -16.263 4.412 19.889 1.00 75.03 C ATOM 443 O GLY A 31 -17.466 4.666 19.963 1.00 24.12 O ATOM 0 H GLY A 31 -14.433 2.471 19.115 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -16.434 2.801 21.287 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -14.853 3.557 21.253 1.00 65.12 H new ATOM 447 N HIS A 32 -15.412 5.145 19.179 1.00 15.21 N ATOM 448 CA HIS A 32 -15.852 6.315 18.428 1.00 61.41 C ATOM 449 C HIS A 32 -17.030 5.969 17.523 1.00 51.14 C ATOM 450 O HIS A 32 -17.880 6.814 17.244 1.00 20.32 O ATOM 451 CB HIS A 32 -14.700 6.875 17.593 1.00 71.20 C ATOM 452 CG HIS A 32 -14.812 8.344 17.326 1.00 34.13 C ATOM 453 ND1 HIS A 32 -14.521 9.306 18.271 1.00 74.11 N ATOM 454 CD2 HIS A 32 -15.186 9.015 16.211 1.00 35.11 C ATOM 455 CE1 HIS A 32 -14.711 10.504 17.749 1.00 12.22 C ATOM 456 NE2 HIS A 32 -15.115 10.356 16.500 1.00 11.43 N ATOM 0 H HIS A 32 -14.413 4.949 19.108 1.00 15.21 H new ATOM 0 HA HIS A 32 -16.175 7.073 19.142 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -13.760 6.679 18.108 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -14.660 6.343 16.642 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -15.485 8.577 15.270 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -14.561 11.445 18.257 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -15.338 11.114 15.855 1.00 11.43 H new ATOM 464 N ALA A 33 -17.073 4.721 17.068 1.00 32.43 N ATOM 465 CA ALA A 33 -18.148 4.263 16.196 1.00 33.44 C ATOM 466 C ALA A 33 -19.197 3.482 16.980 1.00 13.02 C ATOM 467 O ALA A 33 -20.148 2.952 16.406 1.00 74.44 O ATOM 468 CB ALA A 33 -17.585 3.409 15.069 1.00 33.01 C ATOM 0 H ALA A 33 -16.376 4.009 17.289 1.00 32.43 H new ATOM 0 HA ALA A 33 -18.632 5.140 15.767 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -18.398 3.074 14.425 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -16.879 3.998 14.484 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -17.074 2.543 15.489 1.00 33.01 H new TER 474 ALA A 33