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+ 176:sc= -0.0478 (180deg=-0.153) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.061) 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=-0.00489 X(o=-0.0049,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.313 -0.014 0.166 1.00 62.34 N ATOM 2 CA GLY A 1 2.026 -0.031 -1.097 1.00 74.25 C ATOM 3 C GLY A 1 2.157 1.350 -1.708 1.00 11.45 C ATOM 4 O GLY A 1 1.462 1.680 -2.669 1.00 74.31 O ATOM 0 H2 GLY A 1 1.191 -0.988 0.509 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.019 -0.453 -0.944 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.506 -0.686 -1.796 1.00 74.25 H new ATOM 8 N VAL A 2 3.049 2.161 -1.149 1.00 3.20 N ATOM 9 CA VAL A 2 3.269 3.514 -1.644 1.00 22.34 C ATOM 10 C VAL A 2 4.684 3.990 -1.336 1.00 42.34 C ATOM 11 O VAL A 2 5.365 4.549 -2.197 1.00 30.45 O ATOM 12 CB VAL A 2 2.261 4.506 -1.033 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.889 4.333 -1.668 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.186 4.327 0.476 1.00 0.11 C ATOM 0 H VAL A 2 3.632 1.904 -0.352 1.00 3.20 H new ATOM 0 HA VAL A 2 3.127 3.482 -2.724 1.00 22.34 H new ATOM 0 HB VAL A 2 2.605 5.520 -1.239 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.190 5.042 -1.224 1.00 34.40 H new ATOM 0 HG12 VAL A 2 0.959 4.516 -2.740 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.534 3.317 -1.495 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.469 5.036 0.891 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.867 3.311 0.706 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.168 4.506 0.913 1.00 0.11 H new ATOM 24 N LEU A 3 5.122 3.764 -0.102 1.00 3.24 N ATOM 25 CA LEU A 3 6.458 4.169 0.322 1.00 4.33 C ATOM 26 C LEU A 3 6.698 3.809 1.784 1.00 31.14 C ATOM 27 O LEU A 3 5.823 3.989 2.630 1.00 61.12 O ATOM 28 CB LEU A 3 6.645 5.674 0.118 1.00 32.30 C ATOM 29 CG LEU A 3 7.819 6.311 0.862 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.120 5.608 0.508 1.00 51.20 C ATOM 31 CD2 LEU A 3 7.909 7.796 0.544 1.00 22.20 C ATOM 0 H LEU A 3 4.572 3.303 0.622 1.00 3.24 H new ATOM 0 HA LEU A 3 7.184 3.633 -0.289 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.771 5.863 -0.948 1.00 32.30 H new ATOM 0 HB3 LEU A 3 5.729 6.179 0.425 1.00 32.30 H new ATOM 0 HG LEU A 3 7.650 6.199 1.933 1.00 12.33 H new ATOM 0 HD11 LEU A 3 9.944 6.075 1.047 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.053 4.557 0.788 1.00 51.20 H new ATOM 0 HD13 LEU A 3 9.296 5.688 -0.565 1.00 51.20 H new ATOM 0 HD21 LEU A 3 8.750 8.233 1.082 1.00 22.20 H new ATOM 0 HD22 LEU A 3 8.055 7.930 -0.528 1.00 22.20 H new ATOM 0 HD23 LEU A 3 6.987 8.290 0.850 1.00 22.20 H new ATOM 43 N GLY A 4 7.892 3.300 2.075 1.00 61.02 N ATOM 44 CA GLY A 4 8.226 2.924 3.436 1.00 4.32 C ATOM 45 C GLY A 4 9.185 1.752 3.495 1.00 61.44 C ATOM 46 O GLY A 4 10.180 1.719 2.773 1.00 63.24 O ATOM 0 H GLY A 4 8.633 3.142 1.392 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.670 3.778 3.947 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.313 2.670 3.974 1.00 4.32 H new ATOM 50 N ASN A 5 8.886 0.787 4.359 1.00 14.04 N ATOM 51 CA ASN A 5 9.730 -0.392 4.511 1.00 32.54 C ATOM 52 C ASN A 5 8.887 -1.663 4.553 1.00 3.12 C ATOM 53 O ASN A 5 9.031 -2.544 3.705 1.00 64.31 O ATOM 54 CB ASN A 5 10.571 -0.282 5.784 1.00 63.13 C ATOM 55 CG ASN A 5 11.373 -1.540 6.058 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.986 -2.108 5.153 1.00 21.44 O ATOM 57 ND2 ASN A 5 11.372 -1.981 7.310 1.00 5.14 N ATOM 0 H ASN A 5 8.065 0.799 4.964 1.00 14.04 H new ATOM 0 HA ASN A 5 10.394 -0.446 3.648 1.00 32.54 H new ATOM 0 HB2 ASN A 5 11.250 0.566 5.696 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.917 -0.080 6.632 1.00 63.13 H new ATOM 0 HD21 ASN A 5 11.894 -2.823 7.555 1.00 5.14 H new ATOM 0 HD22 ASN A 5 10.850 -1.478 8.027 1.00 5.14 H new ATOM 64 N ASP A 6 8.008 -1.750 5.545 1.00 35.02 N ATOM 65 CA ASP A 6 7.140 -2.912 5.698 1.00 35.45 C ATOM 66 C ASP A 6 6.336 -3.160 4.426 1.00 42.10 C ATOM 67 O ASP A 6 6.434 -2.404 3.460 1.00 34.45 O ATOM 68 CB ASP A 6 6.195 -2.718 6.884 1.00 42.25 C ATOM 69 CG ASP A 6 5.830 -4.027 7.555 1.00 51.25 C ATOM 70 OD1 ASP A 6 6.615 -4.499 8.403 1.00 73.53 O ATOM 71 OD2 ASP A 6 4.758 -4.580 7.231 1.00 43.20 O1- ATOM 0 H ASP A 6 7.878 -1.030 6.255 1.00 35.02 H new ATOM 0 HA ASP A 6 7.769 -3.782 5.885 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.664 -2.058 7.614 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.286 -2.222 6.543 1.00 42.25 H new ATOM 76 N ALA A 7 5.541 -4.226 4.433 1.00 75.22 N ATOM 77 CA ALA A 7 4.718 -4.573 3.280 1.00 14.22 C ATOM 78 C ALA A 7 3.235 -4.422 3.599 1.00 42.45 C ATOM 79 O ALA A 7 2.706 -5.108 4.473 1.00 44.53 O ATOM 80 CB ALA A 7 5.021 -5.993 2.824 1.00 62.52 C ATOM 0 H ALA A 7 5.450 -4.864 5.224 1.00 75.22 H new ATOM 0 HA ALA A 7 4.960 -3.884 2.471 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.400 -6.239 1.963 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.072 -6.070 2.547 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.808 -6.689 3.635 1.00 62.52 H new ATOM 86 N GLU A 8 2.569 -3.520 2.885 1.00 11.14 N ATOM 87 CA GLU A 8 1.147 -3.279 3.094 1.00 75.51 C ATOM 88 C GLU A 8 0.312 -4.426 2.531 1.00 42.04 C ATOM 89 O GLU A 8 -0.859 -4.583 2.875 1.00 2.14 O ATOM 90 CB GLU A 8 0.728 -1.961 2.440 1.00 13.23 C ATOM 91 CG GLU A 8 0.425 -2.087 0.956 1.00 32.11 C ATOM 92 CD GLU A 8 -0.060 -0.785 0.347 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.110 0.271 0.990 1.00 41.33 O ATOM 0 H GLU A 8 2.992 -2.944 2.157 1.00 11.14 H new ATOM 0 HA GLU A 8 0.970 -3.216 4.168 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.154 -1.576 2.951 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.522 -1.228 2.579 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.322 -2.417 0.432 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.332 -2.857 0.808 1.00 32.11 H new ATOM 100 N GLY A 9 0.925 -5.225 1.663 1.00 41.22 N ATOM 101 CA GLY A 9 0.224 -6.347 1.065 1.00 65.24 C ATOM 102 C GLY A 9 0.787 -6.727 -0.290 1.00 63.20 C ATOM 103 O GLY A 9 0.555 -7.834 -0.778 1.00 4.01 O ATOM 0 H GLY A 9 1.894 -5.116 1.363 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.283 -7.206 1.733 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -0.832 -6.097 0.959 1.00 65.24 H new ATOM 107 N ILE A 10 1.528 -5.808 -0.900 1.00 24.13 N ATOM 108 CA ILE A 10 2.125 -6.053 -2.207 1.00 13.42 C ATOM 109 C ILE A 10 3.503 -6.694 -2.071 1.00 15.31 C ATOM 110 O ILE A 10 4.105 -6.677 -0.996 1.00 52.41 O ATOM 111 CB ILE A 10 2.255 -4.751 -3.019 1.00 34.13 C ATOM 112 CG1 ILE A 10 1.101 -3.802 -2.691 1.00 0.23 C ATOM 113 CG2 ILE A 10 2.290 -5.058 -4.509 1.00 73.34 C ATOM 114 CD1 ILE A 10 -0.265 -4.411 -2.921 1.00 3.24 C ATOM 0 H ILE A 10 1.729 -4.887 -0.510 1.00 24.13 H new ATOM 0 HA ILE A 10 1.460 -6.736 -2.735 1.00 13.42 H new ATOM 0 HB ILE A 10 3.190 -4.262 -2.747 1.00 34.13 H new ATOM 0 HG12 ILE A 10 1.181 -3.492 -1.649 1.00 0.23 H new ATOM 0 HG13 ILE A 10 1.196 -2.903 -3.300 1.00 0.23 H new ATOM 0 HG21 ILE A 10 2.382 -4.128 -5.070 1.00 73.34 H new ATOM 0 HG22 ILE A 10 3.143 -5.700 -4.728 1.00 73.34 H new ATOM 0 HG23 ILE A 10 1.370 -5.566 -4.797 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -1.035 -3.683 -2.668 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -0.365 -4.696 -3.968 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -0.380 -5.294 -2.292 1.00 3.24 H new ATOM 126 N THR A 11 3.998 -7.258 -3.168 1.00 22.22 N ATOM 127 CA THR A 11 5.304 -7.904 -3.172 1.00 42.12 C ATOM 128 C THR A 11 6.386 -6.953 -3.671 1.00 5.54 C ATOM 129 O THR A 11 7.577 -7.186 -3.461 1.00 30.15 O ATOM 130 CB THR A 11 5.303 -9.168 -4.052 1.00 52.23 C ATOM 131 OG1 THR A 11 4.244 -10.044 -3.649 1.00 51.32 O ATOM 132 CG2 THR A 11 6.635 -9.897 -3.953 1.00 24.35 C ATOM 0 H THR A 11 3.514 -7.280 -4.065 1.00 22.22 H new ATOM 0 HA THR A 11 5.519 -8.187 -2.142 1.00 42.12 H new ATOM 0 HB THR A 11 5.149 -8.863 -5.087 1.00 52.23 H new ATOM 0 HG1 THR A 11 4.249 -10.845 -4.214 1.00 51.32 H new ATOM 0 HG21 THR A 11 6.611 -10.786 -4.583 1.00 24.35 H new ATOM 0 HG22 THR A 11 7.436 -9.238 -4.287 1.00 24.35 H new ATOM 0 HG23 THR A 11 6.813 -10.190 -2.918 1.00 24.35 H new ATOM 140 N LEU A 12 5.965 -5.880 -4.331 1.00 42.33 N ATOM 141 CA LEU A 12 6.899 -4.892 -4.859 1.00 52.12 C ATOM 142 C LEU A 12 7.875 -4.433 -3.781 1.00 23.43 C ATOM 143 O LEU A 12 7.693 -4.727 -2.598 1.00 15.54 O ATOM 144 CB LEU A 12 6.138 -3.689 -5.418 1.00 32.55 C ATOM 145 CG LEU A 12 5.107 -3.993 -6.506 1.00 74.22 C ATOM 146 CD1 LEU A 12 3.977 -2.976 -6.471 1.00 72.55 C ATOM 147 CD2 LEU A 12 5.768 -4.011 -7.877 1.00 74.22 C ATOM 0 H LEU A 12 4.983 -5.672 -4.513 1.00 42.33 H new ATOM 0 HA LEU A 12 7.468 -5.360 -5.662 1.00 52.12 H new ATOM 0 HB2 LEU A 12 5.629 -3.191 -4.593 1.00 32.55 H new ATOM 0 HB3 LEU A 12 6.863 -2.981 -5.820 1.00 32.55 H new ATOM 0 HG LEU A 12 4.686 -4.980 -6.314 1.00 74.22 H new ATOM 0 HD11 LEU A 12 3.254 -3.209 -7.252 1.00 72.55 H new ATOM 0 HD12 LEU A 12 3.485 -3.012 -5.499 1.00 72.55 H new ATOM 0 HD13 LEU A 12 4.381 -1.977 -6.637 1.00 72.55 H new ATOM 0 HD21 LEU A 12 5.020 -4.229 -8.639 1.00 74.22 H new ATOM 0 HD22 LEU A 12 6.217 -3.038 -8.077 1.00 74.22 H new ATOM 0 HD23 LEU A 12 6.541 -4.779 -7.898 1.00 74.22 H new ATOM 159 N LEU A 13 8.910 -3.711 -4.195 1.00 42.53 N ATOM 160 CA LEU A 13 9.915 -3.209 -3.263 1.00 43.11 C ATOM 161 C LEU A 13 9.358 -2.060 -2.429 1.00 14.51 C ATOM 162 O LEU A 13 9.307 -2.121 -1.200 1.00 22.33 O ATOM 163 CB LEU A 13 11.158 -2.746 -4.025 1.00 5.32 C ATOM 164 CG LEU A 13 11.934 -1.586 -3.400 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.387 -1.943 -1.992 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.128 -1.214 -4.267 1.00 3.10 C ATOM 0 H LEU A 13 9.076 -3.460 -5.170 1.00 42.53 H new ATOM 0 HA LEU A 13 10.190 -4.021 -2.590 1.00 43.11 H new ATOM 0 HB2 LEU A 13 11.834 -3.595 -4.129 1.00 5.32 H new ATOM 0 HB3 LEU A 13 10.856 -2.455 -5.031 1.00 5.32 H new ATOM 0 HG LEU A 13 11.271 -0.723 -3.339 1.00 14.01 H new ATOM 0 HD11 LEU A 13 12.937 -1.105 -1.564 1.00 73.32 H new ATOM 0 HD12 LEU A 13 11.516 -2.159 -1.373 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.033 -2.820 -2.029 1.00 73.32 H new ATOM 0 HD21 LEU A 13 13.668 -0.387 -3.807 1.00 3.10 H new ATOM 0 HD22 LEU A 13 13.792 -2.074 -4.361 1.00 3.10 H new ATOM 0 HD23 LEU A 13 12.780 -0.915 -5.256 1.00 3.10 H new ATOM 178 N PRO A 14 8.928 -0.988 -3.110 1.00 44.14 N ATOM 179 CA PRO A 14 8.365 0.194 -2.451 1.00 1.44 C ATOM 180 C PRO A 14 6.998 -0.083 -1.833 1.00 24.23 C ATOM 181 O PRO A 14 5.975 -0.033 -2.516 1.00 42.45 O ATOM 182 CB PRO A 14 8.240 1.209 -3.590 1.00 53.41 C ATOM 183 CG PRO A 14 8.129 0.382 -4.824 1.00 61.43 C ATOM 184 CD PRO A 14 8.959 -0.847 -4.575 1.00 25.12 C ATOM 0 HA PRO A 14 8.988 0.535 -1.624 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.364 1.845 -3.459 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.108 1.867 -3.631 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.091 0.118 -5.024 1.00 61.43 H new ATOM 0 HG3 PRO A 14 8.492 0.929 -5.694 1.00 61.43 H new ATOM 0 HD2 PRO A 14 8.540 -1.722 -5.072 1.00 25.12 H new ATOM 0 HD3 PRO A 14 9.977 -0.726 -4.946 1.00 25.12 H new ATOM 192 N LEU A 15 6.989 -0.374 -0.537 1.00 25.00 N ATOM 193 CA LEU A 15 5.747 -0.659 0.174 1.00 63.21 C ATOM 194 C LEU A 15 5.561 0.297 1.348 1.00 33.43 C ATOM 195 O LEU A 15 6.497 0.985 1.758 1.00 14.01 O ATOM 196 CB LEU A 15 5.742 -2.104 0.673 1.00 13.14 C ATOM 197 CG LEU A 15 5.186 -3.147 -0.297 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.666 -3.152 -0.262 1.00 63.42 C ATOM 199 CD2 LEU A 15 5.688 -2.884 -1.709 1.00 12.54 C ATOM 0 H LEU A 15 7.827 -0.419 0.043 1.00 25.00 H new ATOM 0 HA LEU A 15 4.919 -0.518 -0.521 1.00 63.21 H new ATOM 0 HB2 LEU A 15 6.764 -2.383 0.928 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.161 -2.147 1.594 1.00 13.14 H new ATOM 0 HG LEU A 15 5.539 -4.130 0.015 1.00 53.31 H new ATOM 0 HD11 LEU A 15 3.288 -3.900 -0.959 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.326 -3.390 0.746 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.292 -2.169 -0.548 1.00 63.42 H new ATOM 0 HD21 LEU A 15 5.282 -3.636 -2.385 1.00 12.54 H new ATOM 0 HD22 LEU A 15 5.365 -1.894 -2.031 1.00 12.54 H new ATOM 0 HD23 LEU A 15 6.777 -2.933 -1.723 1.00 12.54 H new ATOM 211 N CYS A 16 4.346 0.335 1.886 1.00 61.13 N ATOM 212 CA CYS A 16 4.036 1.205 3.015 1.00 24.35 C ATOM 213 C CYS A 16 4.701 0.698 4.291 1.00 71.34 C ATOM 214 O CYS A 16 4.970 -0.496 4.432 1.00 1.25 O ATOM 215 CB CYS A 16 2.522 1.294 3.216 1.00 2.42 C ATOM 216 SG CYS A 16 1.999 2.621 4.348 1.00 15.21 S ATOM 0 H CYS A 16 3.560 -0.227 1.558 1.00 61.13 H new ATOM 0 HA CYS A 16 4.425 2.199 2.794 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.046 1.449 2.248 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.161 0.340 3.600 1.00 2.42 H new ATOM 221 N PHE A 17 4.963 1.612 5.219 1.00 24.31 N ATOM 222 CA PHE A 17 5.597 1.259 6.484 1.00 63.23 C ATOM 223 C PHE A 17 4.712 0.312 7.289 1.00 60.43 C ATOM 224 O PHE A 17 3.556 0.075 6.939 1.00 41.01 O ATOM 225 CB PHE A 17 5.891 2.519 7.300 1.00 2.55 C ATOM 226 CG PHE A 17 7.194 3.175 6.942 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.224 4.484 6.488 1.00 45.30 C ATOM 228 CD2 PHE A 17 8.389 2.483 7.058 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.421 5.091 6.157 1.00 71.32 C ATOM 230 CE2 PHE A 17 9.589 3.084 6.729 1.00 71.33 C ATOM 231 CZ PHE A 17 9.605 4.389 6.277 1.00 34.13 C ATOM 0 H PHE A 17 4.746 2.604 5.119 1.00 24.31 H new ATOM 0 HA PHE A 17 6.536 0.751 6.263 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.081 3.234 7.154 1.00 2.55 H new ATOM 0 HB3 PHE A 17 5.902 2.262 8.359 1.00 2.55 H new ATOM 0 HD1 PHE A 17 6.301 5.037 6.392 1.00 45.30 H new ATOM 0 HD2 PHE A 17 8.382 1.462 7.410 1.00 20.24 H new ATOM 0 HE1 PHE A 17 8.431 6.112 5.805 1.00 71.32 H new ATOM 0 HE2 PHE A 17 10.513 2.534 6.825 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.542 4.860 6.018 1.00 34.13 H new ATOM 241 N LYS A 18 5.264 -0.227 8.371 1.00 1.21 N ATOM 242 CA LYS A 18 4.527 -1.148 9.229 1.00 62.13 C ATOM 243 C LYS A 18 3.397 -0.427 9.956 1.00 15.42 C ATOM 244 O LYS A 18 2.223 -0.772 9.826 1.00 3.42 O ATOM 245 CB LYS A 18 5.471 -1.796 10.244 1.00 0.31 C ATOM 246 CG LYS A 18 4.803 -2.128 11.568 1.00 31.53 C ATOM 247 CD LYS A 18 5.661 -3.062 12.406 1.00 52.31 C ATOM 248 CE LYS A 18 6.853 -2.334 13.008 1.00 61.14 C ATOM 249 NZ LYS A 18 6.499 -1.650 14.282 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.220 -0.042 8.675 1.00 1.21 H new ATOM 0 HA LYS A 18 4.092 -1.924 8.600 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.882 -2.710 9.814 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.310 -1.125 10.428 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.615 -1.209 12.123 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.834 -2.591 11.382 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.057 -3.495 13.203 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.012 -3.888 11.788 1.00 52.31 H new ATOM 0 HE2 LYS A 18 7.659 -3.045 13.189 1.00 61.14 H new ATOM 0 HE3 LYS A 18 7.229 -1.601 12.294 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 7.338 -1.166 14.661 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 5.747 -0.953 14.105 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 6.164 -2.353 14.972 1.00 1.02 H new ATOM 263 N PRO A 19 3.757 0.600 10.741 1.00 32.10 N ATOM 264 CA PRO A 19 2.787 1.392 11.503 1.00 3.04 C ATOM 265 C PRO A 19 1.912 2.258 10.604 1.00 51.54 C ATOM 266 O PRO A 19 0.689 2.275 10.743 1.00 31.43 O ATOM 267 CB PRO A 19 3.669 2.268 12.396 1.00 72.15 C ATOM 268 CG PRO A 19 4.962 2.375 11.665 1.00 62.23 C ATOM 269 CD PRO A 19 5.139 1.067 10.944 1.00 70.32 C ATOM 0 HA PRO A 19 2.090 0.762 12.055 1.00 3.04 H new ATOM 0 HB2 PRO A 19 3.221 3.249 12.554 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.806 1.818 13.379 1.00 72.15 H new ATOM 0 HG2 PRO A 19 4.946 3.209 10.963 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.787 2.555 12.355 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.662 1.198 9.997 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.720 0.358 11.534 1.00 70.32 H new ATOM 277 N ILE A 20 2.546 2.976 9.682 1.00 72.31 N ATOM 278 CA ILE A 20 1.824 3.843 8.760 1.00 33.31 C ATOM 279 C ILE A 20 0.717 3.080 8.040 1.00 13.21 C ATOM 280 O ILE A 20 -0.311 3.652 7.676 1.00 71.52 O ATOM 281 CB ILE A 20 2.769 4.462 7.713 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.930 5.180 8.404 1.00 10.13 C ATOM 283 CG2 ILE A 20 2.005 5.423 6.814 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.487 6.260 9.366 1.00 61.13 C ATOM 0 H ILE A 20 3.558 2.974 9.554 1.00 72.31 H new ATOM 0 HA ILE A 20 1.383 4.641 9.357 1.00 33.31 H new ATOM 0 HB ILE A 20 3.177 3.663 7.095 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.529 4.447 8.944 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.575 5.623 7.646 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.686 5.853 6.079 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.209 4.885 6.300 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.573 6.221 7.418 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.363 6.726 9.819 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.913 7.014 8.827 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.866 5.820 10.146 1.00 61.13 H new ATOM 296 N CYS A 21 0.933 1.784 7.841 1.00 45.53 N ATOM 297 CA CYS A 21 -0.047 0.940 7.167 1.00 4.24 C ATOM 298 C CYS A 21 -0.161 -0.417 7.855 1.00 2.02 C ATOM 299 O CYS A 21 0.588 -1.345 7.548 1.00 61.32 O ATOM 300 CB CYS A 21 0.339 0.748 5.698 1.00 73.55 C ATOM 301 SG CYS A 21 0.481 2.302 4.758 1.00 24.15 S ATOM 0 H CYS A 21 1.778 1.295 8.137 1.00 45.53 H new ATOM 0 HA CYS A 21 -1.015 1.437 7.220 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.290 0.218 5.650 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.405 0.112 5.218 1.00 73.55 H new ATOM 306 N ILE A 22 -1.103 -0.524 8.786 1.00 3.24 N ATOM 307 CA ILE A 22 -1.317 -1.768 9.516 1.00 15.53 C ATOM 308 C ILE A 22 -2.513 -2.533 8.961 1.00 20.44 C ATOM 309 O ILE A 22 -3.586 -1.975 8.731 1.00 73.33 O ATOM 310 CB ILE A 22 -1.541 -1.507 11.017 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.365 -0.722 11.602 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.730 -2.821 11.761 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.531 -0.386 13.068 1.00 41.44 C ATOM 0 H ILE A 22 -1.730 0.235 9.053 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.415 -2.367 9.389 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.446 -0.911 11.136 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.549 -1.302 11.472 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -0.239 0.202 11.038 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.887 -2.620 12.821 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.597 -3.345 11.359 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.842 -3.440 11.637 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.340 0.170 13.415 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.426 0.221 13.203 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.626 -1.307 13.644 1.00 41.44 H new ATOM 325 N PRO A 23 -2.326 -3.843 8.740 1.00 3.11 N ATOM 326 CA PRO A 23 -3.380 -4.714 8.211 1.00 22.31 C ATOM 327 C PRO A 23 -4.502 -4.944 9.217 1.00 64.35 C ATOM 328 O PRO A 23 -5.682 -4.817 8.887 1.00 64.41 O ATOM 329 CB PRO A 23 -2.644 -6.025 7.923 1.00 71.00 C ATOM 330 CG PRO A 23 -1.476 -6.016 8.848 1.00 71.35 C ATOM 331 CD PRO A 23 -1.073 -4.574 8.991 1.00 74.24 C ATOM 0 HA PRO A 23 -3.867 -4.280 7.337 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.286 -6.887 8.104 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.324 -6.079 6.882 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.740 -6.445 9.814 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.656 -6.613 8.448 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.677 -4.364 9.985 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.298 -4.301 8.275 1.00 74.24 H new ATOM 339 N THR A 24 -4.128 -5.282 10.448 1.00 35.23 N ATOM 340 CA THR A 24 -5.103 -5.529 11.502 1.00 52.02 C ATOM 341 C THR A 24 -5.889 -4.266 11.832 1.00 41.21 C ATOM 342 O THR A 24 -6.987 -4.332 12.387 1.00 51.11 O ATOM 343 CB THR A 24 -4.425 -6.048 12.784 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.438 -5.111 13.229 1.00 60.50 O ATOM 345 CG2 THR A 24 -3.774 -7.401 12.543 1.00 2.22 C ATOM 0 H THR A 24 -3.156 -5.391 10.739 1.00 35.23 H new ATOM 0 HA THR A 24 -5.787 -6.291 11.127 1.00 52.02 H new ATOM 0 HB THR A 24 -5.190 -6.163 13.552 1.00 24.44 H new ATOM 0 HG1 THR A 24 -3.013 -5.447 14.045 1.00 60.50 H new ATOM 0 HG21 THR A 24 -3.302 -7.747 13.463 1.00 2.22 H new ATOM 0 HG22 THR A 24 -4.532 -8.120 12.232 1.00 2.22 H new ATOM 0 HG23 THR A 24 -3.020 -7.308 11.761 1.00 2.22 H new ATOM 353 N LEU A 25 -5.322 -3.115 11.487 1.00 73.44 N ATOM 354 CA LEU A 25 -5.971 -1.834 11.746 1.00 11.53 C ATOM 355 C LEU A 25 -6.180 -1.622 13.242 1.00 74.14 C ATOM 356 O LEU A 25 -6.160 -2.563 14.036 1.00 21.24 O ATOM 357 CB LEU A 25 -7.314 -1.764 11.017 1.00 35.20 C ATOM 358 CG LEU A 25 -7.285 -1.153 9.616 1.00 34.14 C ATOM 359 CD1 LEU A 25 -7.815 -2.144 8.591 1.00 23.31 C ATOM 360 CD2 LEU A 25 -8.093 0.137 9.580 1.00 13.33 C ATOM 0 H LEU A 25 -4.414 -3.042 11.027 1.00 73.44 H new ATOM 0 HA LEU A 25 -5.320 -1.043 11.373 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.718 -2.774 10.943 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -8.007 -1.187 11.629 1.00 35.20 H new ATOM 0 HG LEU A 25 -6.251 -0.918 9.364 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -7.787 -1.692 7.600 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -7.196 -3.041 8.598 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -8.842 -2.410 8.840 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -8.061 0.558 8.575 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -9.127 -0.074 9.853 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -7.670 0.851 10.286 1.00 13.33 H new ATOM 372 N PRO A 26 -6.386 -0.357 13.638 1.00 73.52 N ATOM 373 CA PRO A 26 -6.605 0.008 15.040 1.00 3.22 C ATOM 374 C PRO A 26 -7.953 -0.479 15.562 1.00 5.35 C ATOM 375 O PRO A 26 -8.823 -0.904 14.802 1.00 41.33 O ATOM 376 CB PRO A 26 -6.561 1.538 15.020 1.00 25.40 C ATOM 377 CG PRO A 26 -6.949 1.909 13.631 1.00 11.45 C ATOM 378 CD PRO A 26 -6.422 0.814 12.746 1.00 24.41 C ATOM 0 HA PRO A 26 -5.864 -0.445 15.699 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.249 1.964 15.750 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.566 1.909 15.266 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -8.031 1.998 13.539 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.525 2.874 13.352 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.071 0.645 11.886 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.432 1.053 12.356 1.00 24.41 H new ATOM 386 N PRO A 27 -8.132 -0.416 16.890 1.00 30.52 N ATOM 387 CA PRO A 27 -9.373 -0.845 17.542 1.00 3.15 C ATOM 388 C PRO A 27 -10.539 0.089 17.242 1.00 53.11 C ATOM 389 O PRO A 27 -10.382 1.089 16.540 1.00 12.54 O ATOM 390 CB PRO A 27 -9.023 -0.803 19.032 1.00 62.32 C ATOM 391 CG PRO A 27 -7.922 0.195 19.134 1.00 12.35 C ATOM 392 CD PRO A 27 -7.138 0.079 17.856 1.00 13.31 C ATOM 0 HA PRO A 27 -9.699 -1.825 17.194 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.883 -0.507 19.633 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.705 -1.782 19.392 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -8.319 1.203 19.258 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -7.290 -0.008 19.999 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.724 1.040 17.550 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -6.300 -0.611 17.960 1.00 13.31 H new ATOM 400 N LEU A 28 -11.709 -0.241 17.778 1.00 52.22 N ATOM 401 CA LEU A 28 -12.903 0.570 17.567 1.00 63.02 C ATOM 402 C LEU A 28 -13.324 1.265 18.858 1.00 11.23 C ATOM 403 O LEU A 28 -14.436 1.067 19.350 1.00 22.14 O ATOM 404 CB LEU A 28 -14.049 -0.299 17.046 1.00 52.01 C ATOM 405 CG LEU A 28 -14.037 -0.596 15.546 1.00 52.11 C ATOM 406 CD1 LEU A 28 -14.092 0.695 14.746 1.00 54.41 C ATOM 407 CD2 LEU A 28 -12.804 -1.406 15.173 1.00 1.33 C ATOM 0 H LEU A 28 -11.856 -1.064 18.362 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.667 1.333 16.825 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -14.033 -1.247 17.584 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -14.991 0.191 17.292 1.00 52.01 H new ATOM 0 HG LEU A 28 -14.921 -1.186 15.304 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -14.083 0.464 13.681 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -15.005 1.237 14.992 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -13.227 1.312 14.991 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -12.812 -1.608 14.102 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -11.907 -0.842 15.429 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -12.809 -2.349 15.720 1.00 1.33 H new ATOM 419 N THR A 29 -12.429 2.083 19.403 1.00 54.15 N ATOM 420 CA THR A 29 -12.707 2.808 20.636 1.00 42.35 C ATOM 421 C THR A 29 -12.660 4.315 20.410 1.00 42.22 C ATOM 422 O THR A 29 -13.414 5.069 21.024 1.00 4.55 O ATOM 423 CB THR A 29 -11.705 2.436 21.746 1.00 35.23 C ATOM 424 OG1 THR A 29 -12.041 3.118 22.959 1.00 34.35 O ATOM 425 CG2 THR A 29 -10.285 2.792 21.334 1.00 54.42 C ATOM 0 H THR A 29 -11.505 2.260 19.009 1.00 54.15 H new ATOM 0 HA THR A 29 -13.710 2.521 20.951 1.00 42.35 H new ATOM 0 HB THR A 29 -11.760 1.360 21.909 1.00 35.23 H new ATOM 0 HG1 THR A 29 -11.400 2.875 23.659 1.00 34.35 H new ATOM 0 HG21 THR A 29 -9.595 2.520 22.133 1.00 54.42 H new ATOM 0 HG22 THR A 29 -10.022 2.248 20.427 1.00 54.42 H new ATOM 0 HG23 THR A 29 -10.219 3.864 21.146 1.00 54.42 H new ATOM 433 N GLY A 30 -11.768 4.749 19.524 1.00 5.11 N ATOM 434 CA GLY A 30 -11.640 6.164 19.233 1.00 14.12 C ATOM 435 C GLY A 30 -12.901 6.748 18.627 1.00 72.32 C ATOM 436 O GLY A 30 -13.098 7.962 18.637 1.00 71.11 O ATOM 0 H GLY A 30 -11.132 4.145 19.003 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -11.400 6.700 20.151 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -10.807 6.317 18.547 1.00 14.12 H new ATOM 440 N GLY A 31 -13.757 5.880 18.096 1.00 25.30 N ATOM 441 CA GLY A 31 -14.994 6.336 17.488 1.00 65.12 C ATOM 442 C GLY A 31 -15.891 7.059 18.473 1.00 75.03 C ATOM 443 O GLY A 31 -16.594 8.001 18.107 1.00 24.12 O ATOM 0 H GLY A 31 -13.616 4.870 18.076 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -14.763 7.001 16.656 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -15.529 5.481 17.074 1.00 65.12 H new ATOM 447 N HIS A 32 -15.869 6.617 19.726 1.00 15.21 N ATOM 448 CA HIS A 32 -16.688 7.228 20.767 1.00 61.41 C ATOM 449 C HIS A 32 -15.860 8.187 21.617 1.00 51.14 C ATOM 450 O HIS A 32 -16.286 9.307 21.899 1.00 20.32 O ATOM 451 CB HIS A 32 -17.311 6.150 21.654 1.00 71.20 C ATOM 452 CG HIS A 32 -18.512 6.620 22.415 1.00 34.13 C ATOM 453 ND1 HIS A 32 -19.605 7.205 21.811 1.00 74.11 N ATOM 454 CD2 HIS A 32 -18.789 6.589 23.740 1.00 35.11 C ATOM 455 CE1 HIS A 32 -20.501 7.514 22.731 1.00 12.22 C ATOM 456 NE2 HIS A 32 -20.031 7.150 23.910 1.00 11.43 N ATOM 0 H HIS A 32 -15.293 5.838 20.045 1.00 15.21 H new ATOM 0 HA HIS A 32 -17.484 7.794 20.283 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -17.594 5.300 21.034 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -16.561 5.794 22.360 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -18.152 6.196 24.518 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -21.456 7.985 22.550 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -20.512 7.266 24.802 1.00 11.43 H new ATOM 464 N ALA A 33 -14.677 7.739 22.023 1.00 32.43 N ATOM 465 CA ALA A 33 -13.789 8.558 22.839 1.00 33.44 C ATOM 466 C ALA A 33 -14.468 8.973 24.140 1.00 13.02 C ATOM 467 O ALA A 33 -14.141 10.011 24.718 1.00 74.44 O ATOM 468 CB ALA A 33 -13.339 9.786 22.061 1.00 33.01 C ATOM 0 H ALA A 33 -14.311 6.813 21.800 1.00 32.43 H new ATOM 0 HA ALA A 33 -12.913 7.961 23.091 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -12.677 10.388 22.683 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -12.808 9.473 21.162 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -14.210 10.378 21.780 1.00 33.01 H new TER 474 ALA A 33