USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 152 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 16 CYS SG : rot 180:sc= -0.117 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0 HG CYS A 16 0.703 2.617 4.452 1.00 15.21 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