USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 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 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+ 175:sc= -0.173 (180deg=-0.226) USER MOD Single : A 5 ASN : amide:sc=-0.00377 K(o=-0.0038,f=-0.57) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.105 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc=-0.00781 (180deg=-0.235) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.568 0.502 -1.028 1.00 62.34 N ATOM 2 CA GLY A 1 2.155 -0.009 -2.253 1.00 74.25 C ATOM 3 C GLY A 1 2.658 1.097 -3.160 1.00 11.45 C ATOM 4 O GLY A 1 2.220 1.220 -4.304 1.00 74.31 O ATOM 0 H2 GLY A 1 1.164 -0.285 -0.482 1.00 62.34 H new ATOM 0 HA2 GLY A 1 2.981 -0.676 -2.006 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.414 -0.604 -2.787 1.00 74.25 H new ATOM 8 N VAL A 2 3.581 1.906 -2.649 1.00 3.20 N ATOM 9 CA VAL A 2 4.144 3.007 -3.420 1.00 22.34 C ATOM 10 C VAL A 2 5.544 3.362 -2.930 1.00 42.34 C ATOM 11 O VAL A 2 6.470 3.525 -3.726 1.00 30.45 O ATOM 12 CB VAL A 2 3.252 4.260 -3.343 1.00 63.42 C ATOM 13 CG1 VAL A 2 2.026 4.098 -4.228 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.847 4.538 -1.903 1.00 0.11 C ATOM 0 H VAL A 2 3.954 1.819 -1.704 1.00 3.20 H new ATOM 0 HA VAL A 2 4.199 2.672 -4.456 1.00 22.34 H new ATOM 0 HB VAL A 2 3.823 5.114 -3.707 1.00 63.42 H new ATOM 0 HG11 VAL A 2 1.408 4.993 -4.161 1.00 34.40 H new ATOM 0 HG12 VAL A 2 2.340 3.951 -5.261 1.00 34.40 H new ATOM 0 HG13 VAL A 2 1.450 3.234 -3.897 1.00 34.40 H new ATOM 0 HG21 VAL A 2 2.217 5.427 -1.867 1.00 0.11 H new ATOM 0 HG22 VAL A 2 2.294 3.685 -1.509 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.740 4.701 -1.299 1.00 0.11 H new ATOM 24 N LEU A 3 5.692 3.481 -1.615 1.00 3.24 N ATOM 25 CA LEU A 3 6.979 3.817 -1.017 1.00 4.33 C ATOM 26 C LEU A 3 6.845 4.016 0.489 1.00 31.14 C ATOM 27 O LEU A 3 5.906 4.657 0.959 1.00 61.12 O ATOM 28 CB LEU A 3 7.549 5.081 -1.662 1.00 32.30 C ATOM 29 CG LEU A 3 8.488 5.915 -0.789 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.722 5.109 -0.413 1.00 51.20 C ATOM 31 CD2 LEU A 3 8.885 7.197 -1.506 1.00 22.20 C ATOM 0 H LEU A 3 4.936 3.350 -0.943 1.00 3.24 H new ATOM 0 HA LEU A 3 7.662 2.986 -1.195 1.00 4.33 H new ATOM 0 HB2 LEU A 3 8.086 4.793 -2.566 1.00 32.30 H new ATOM 0 HB3 LEU A 3 6.717 5.713 -1.973 1.00 32.30 H new ATOM 0 HG LEU A 3 7.960 6.183 0.126 1.00 12.33 H new ATOM 0 HD11 LEU A 3 10.379 5.718 0.208 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.421 4.220 0.141 1.00 51.20 H new ATOM 0 HD13 LEU A 3 10.252 4.811 -1.318 1.00 51.20 H new ATOM 0 HD21 LEU A 3 9.553 7.778 -0.870 1.00 22.20 H new ATOM 0 HD22 LEU A 3 9.394 6.950 -2.438 1.00 22.20 H new ATOM 0 HD23 LEU A 3 7.992 7.783 -1.725 1.00 22.20 H new ATOM 43 N GLY A 4 7.792 3.464 1.241 1.00 61.02 N ATOM 44 CA GLY A 4 7.762 3.594 2.686 1.00 4.32 C ATOM 45 C GLY A 4 8.929 2.896 3.356 1.00 61.44 C ATOM 46 O GLY A 4 10.081 3.289 3.177 1.00 63.24 O ATOM 0 H GLY A 4 8.580 2.929 0.875 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.773 4.651 2.953 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.828 3.179 3.066 1.00 4.32 H new ATOM 50 N ASN A 5 8.631 1.858 4.131 1.00 14.04 N ATOM 51 CA ASN A 5 9.665 1.105 4.831 1.00 32.54 C ATOM 52 C ASN A 5 9.318 -0.380 4.880 1.00 3.12 C ATOM 53 O ASN A 5 9.897 -1.187 4.152 1.00 64.31 O ATOM 54 CB ASN A 5 9.844 1.645 6.252 1.00 63.13 C ATOM 55 CG ASN A 5 10.807 0.808 7.071 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.752 0.228 6.537 1.00 21.44 O ATOM 57 ND2 ASN A 5 10.569 0.741 8.376 1.00 5.14 N ATOM 0 H ASN A 5 7.682 1.519 4.290 1.00 14.04 H new ATOM 0 HA ASN A 5 10.600 1.224 4.283 1.00 32.54 H new ATOM 0 HB2 ASN A 5 10.208 2.671 6.205 1.00 63.13 H new ATOM 0 HB3 ASN A 5 8.876 1.673 6.752 1.00 63.13 H new ATOM 0 HD21 ASN A 5 11.182 0.192 8.979 1.00 5.14 H new ATOM 0 HD22 ASN A 5 9.773 1.239 8.775 1.00 5.14 H new ATOM 64 N ASP A 6 8.371 -0.732 5.741 1.00 35.02 N ATOM 65 CA ASP A 6 7.945 -2.120 5.884 1.00 35.45 C ATOM 66 C ASP A 6 7.087 -2.550 4.697 1.00 42.10 C ATOM 67 O ASP A 6 7.570 -3.208 3.777 1.00 34.45 O ATOM 68 CB ASP A 6 7.165 -2.305 7.186 1.00 42.25 C ATOM 69 CG ASP A 6 6.475 -3.653 7.261 1.00 51.25 C ATOM 70 OD1 ASP A 6 7.181 -4.683 7.257 1.00 73.53 O ATOM 71 OD2 ASP A 6 5.228 -3.677 7.325 1.00 43.20 O1- ATOM 0 H ASP A 6 7.883 -0.076 6.351 1.00 35.02 H new ATOM 0 HA ASP A 6 8.836 -2.747 5.912 1.00 35.45 H new ATOM 0 HB2 ASP A 6 7.845 -2.201 8.031 1.00 42.25 H new ATOM 0 HB3 ASP A 6 6.421 -1.514 7.276 1.00 42.25 H new ATOM 76 N ALA A 7 5.813 -2.173 4.728 1.00 75.22 N ATOM 77 CA ALA A 7 4.889 -2.519 3.655 1.00 14.22 C ATOM 78 C ALA A 7 3.507 -1.927 3.909 1.00 42.45 C ATOM 79 O ALA A 7 3.192 -1.521 5.027 1.00 44.53 O ATOM 80 CB ALA A 7 4.798 -4.030 3.503 1.00 62.52 C ATOM 0 H ALA A 7 5.398 -1.628 5.484 1.00 75.22 H new ATOM 0 HA ALA A 7 5.273 -2.094 2.727 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.104 -4.274 2.698 1.00 62.52 H new ATOM 0 HB2 ALA A 7 5.783 -4.432 3.267 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.441 -4.469 4.435 1.00 62.52 H new ATOM 86 N GLU A 8 2.686 -1.881 2.864 1.00 11.14 N ATOM 87 CA GLU A 8 1.338 -1.337 2.976 1.00 75.51 C ATOM 88 C GLU A 8 0.297 -2.453 2.960 1.00 42.04 C ATOM 89 O GLU A 8 -0.824 -2.278 3.434 1.00 2.14 O ATOM 90 CB GLU A 8 1.065 -0.354 1.836 1.00 13.23 C ATOM 91 CG GLU A 8 0.595 -1.022 0.555 1.00 32.11 C ATOM 92 CD GLU A 8 0.163 -0.023 -0.500 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.479 -0.440 -1.486 1.00 41.33 O ATOM 0 H GLU A 8 2.931 -2.214 1.931 1.00 11.14 H new ATOM 0 HA GLU A 8 1.265 -0.809 3.927 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.311 0.364 2.159 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.974 0.210 1.629 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.399 -1.641 0.156 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.237 -1.688 0.782 1.00 32.11 H new ATOM 100 N GLY A 9 0.679 -3.602 2.409 1.00 41.22 N ATOM 101 CA GLY A 9 -0.232 -4.730 2.340 1.00 65.24 C ATOM 102 C GLY A 9 -0.057 -5.539 1.070 1.00 63.20 C ATOM 103 O GLY A 9 -0.323 -6.741 1.051 1.00 4.01 O ATOM 0 H GLY A 9 1.602 -3.771 2.010 1.00 41.22 H new ATOM 0 HA2 GLY A 9 -0.072 -5.376 3.203 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.259 -4.368 2.398 1.00 65.24 H new ATOM 107 N ILE A 10 0.390 -4.880 0.007 1.00 24.13 N ATOM 108 CA ILE A 10 0.599 -5.546 -1.273 1.00 13.42 C ATOM 109 C ILE A 10 1.755 -6.538 -1.194 1.00 15.31 C ATOM 110 O ILE A 10 2.620 -6.432 -0.324 1.00 52.41 O ATOM 111 CB ILE A 10 0.884 -4.531 -2.396 1.00 34.13 C ATOM 112 CG1 ILE A 10 -0.042 -3.321 -2.266 1.00 0.23 C ATOM 113 CG2 ILE A 10 0.718 -5.189 -3.758 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.500 -3.690 -2.104 1.00 3.24 C ATOM 0 H ILE A 10 0.615 -3.885 0.006 1.00 24.13 H new ATOM 0 HA ILE A 10 -0.322 -6.082 -1.504 1.00 13.42 H new ATOM 0 HB ILE A 10 1.914 -4.187 -2.303 1.00 34.13 H new ATOM 0 HG12 ILE A 10 0.271 -2.725 -1.409 1.00 0.23 H new ATOM 0 HG13 ILE A 10 0.069 -2.692 -3.149 1.00 0.23 H new ATOM 0 HG21 ILE A 10 0.923 -4.460 -4.542 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.415 -6.022 -3.847 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -0.303 -5.557 -3.862 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -2.098 -2.782 -2.018 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -1.830 -4.260 -2.972 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -1.625 -4.293 -1.205 1.00 3.24 H new ATOM 126 N THR A 11 1.764 -7.501 -2.110 1.00 22.22 N ATOM 127 CA THR A 11 2.814 -8.512 -2.145 1.00 42.12 C ATOM 128 C THR A 11 4.196 -7.869 -2.174 1.00 5.54 C ATOM 129 O THR A 11 5.175 -8.456 -1.712 1.00 30.15 O ATOM 130 CB THR A 11 2.664 -9.435 -3.368 1.00 52.23 C ATOM 131 OG1 THR A 11 1.279 -9.708 -3.609 1.00 51.32 O ATOM 132 CG2 THR A 11 3.414 -10.742 -3.156 1.00 24.35 C ATOM 0 H THR A 11 1.056 -7.602 -2.837 1.00 22.22 H new ATOM 0 HA THR A 11 2.712 -9.105 -1.236 1.00 42.12 H new ATOM 0 HB THR A 11 3.090 -8.926 -4.233 1.00 52.23 H new ATOM 0 HG1 THR A 11 1.192 -10.294 -4.389 1.00 51.32 H new ATOM 0 HG21 THR A 11 3.293 -11.377 -4.033 1.00 24.35 H new ATOM 0 HG22 THR A 11 4.473 -10.533 -3.002 1.00 24.35 H new ATOM 0 HG23 THR A 11 3.014 -11.253 -2.280 1.00 24.35 H new ATOM 140 N LEU A 12 4.269 -6.659 -2.718 1.00 42.33 N ATOM 141 CA LEU A 12 5.532 -5.935 -2.807 1.00 52.12 C ATOM 142 C LEU A 12 6.089 -5.640 -1.418 1.00 23.43 C ATOM 143 O LEU A 12 5.340 -5.337 -0.489 1.00 15.54 O ATOM 144 CB LEU A 12 5.341 -4.630 -3.581 1.00 32.55 C ATOM 145 CG LEU A 12 5.104 -4.769 -5.085 1.00 74.22 C ATOM 146 CD1 LEU A 12 4.708 -3.431 -5.689 1.00 72.55 C ATOM 147 CD2 LEU A 12 6.346 -5.320 -5.771 1.00 74.22 C ATOM 0 H LEU A 12 3.468 -6.159 -3.104 1.00 42.33 H new ATOM 0 HA LEU A 12 6.246 -6.563 -3.339 1.00 52.12 H new ATOM 0 HB2 LEU A 12 4.496 -4.095 -3.148 1.00 32.55 H new ATOM 0 HB3 LEU A 12 6.223 -4.008 -3.429 1.00 32.55 H new ATOM 0 HG LEU A 12 4.285 -5.471 -5.242 1.00 74.22 H new ATOM 0 HD11 LEU A 12 4.544 -3.550 -6.760 1.00 72.55 H new ATOM 0 HD12 LEU A 12 3.791 -3.076 -5.218 1.00 72.55 H new ATOM 0 HD13 LEU A 12 5.505 -2.706 -5.522 1.00 72.55 H new ATOM 0 HD21 LEU A 12 6.160 -5.413 -6.841 1.00 74.22 H new ATOM 0 HD22 LEU A 12 7.184 -4.643 -5.606 1.00 74.22 H new ATOM 0 HD23 LEU A 12 6.585 -6.300 -5.358 1.00 74.22 H new ATOM 159 N LEU A 13 7.408 -5.729 -1.284 1.00 42.53 N ATOM 160 CA LEU A 13 8.067 -5.469 -0.009 1.00 43.11 C ATOM 161 C LEU A 13 8.234 -3.970 0.222 1.00 14.51 C ATOM 162 O LEU A 13 7.758 -3.412 1.211 1.00 22.33 O ATOM 163 CB LEU A 13 9.431 -6.159 0.033 1.00 5.32 C ATOM 164 CG LEU A 13 10.515 -5.454 0.849 1.00 14.01 C ATOM 165 CD1 LEU A 13 10.067 -5.276 2.291 1.00 73.32 C ATOM 166 CD2 LEU A 13 11.821 -6.233 0.787 1.00 3.10 C ATOM 0 H LEU A 13 8.042 -5.979 -2.043 1.00 42.53 H new ATOM 0 HA LEU A 13 7.439 -5.872 0.785 1.00 43.11 H new ATOM 0 HB2 LEU A 13 9.296 -7.163 0.436 1.00 5.32 H new ATOM 0 HB3 LEU A 13 9.790 -6.272 -0.990 1.00 5.32 H new ATOM 0 HG LEU A 13 10.683 -4.467 0.418 1.00 14.01 H new ATOM 0 HD11 LEU A 13 10.851 -4.773 2.856 1.00 73.32 H new ATOM 0 HD12 LEU A 13 9.158 -4.675 2.318 1.00 73.32 H new ATOM 0 HD13 LEU A 13 9.870 -6.252 2.734 1.00 73.32 H new ATOM 0 HD21 LEU A 13 12.581 -5.716 1.373 1.00 3.10 H new ATOM 0 HD22 LEU A 13 11.668 -7.233 1.192 1.00 3.10 H new ATOM 0 HD23 LEU A 13 12.151 -6.308 -0.249 1.00 3.10 H new ATOM 178 N PRO A 14 8.926 -3.301 -0.713 1.00 44.14 N ATOM 179 CA PRO A 14 9.170 -1.858 -0.635 1.00 1.44 C ATOM 180 C PRO A 14 7.900 -1.043 -0.851 1.00 24.23 C ATOM 181 O PRO A 14 7.622 -0.589 -1.962 1.00 42.45 O ATOM 182 CB PRO A 14 10.167 -1.605 -1.769 1.00 53.41 C ATOM 183 CG PRO A 14 9.924 -2.709 -2.740 1.00 61.43 C ATOM 184 CD PRO A 14 9.522 -3.902 -1.918 1.00 25.12 C ATOM 0 HA PRO A 14 9.536 -1.559 0.347 1.00 1.44 H new ATOM 0 HB2 PRO A 14 10.005 -0.630 -2.229 1.00 53.41 H new ATOM 0 HB3 PRO A 14 11.194 -1.618 -1.404 1.00 53.41 H new ATOM 0 HG2 PRO A 14 9.140 -2.441 -3.448 1.00 61.43 H new ATOM 0 HG3 PRO A 14 10.821 -2.921 -3.323 1.00 61.43 H new ATOM 0 HD2 PRO A 14 8.808 -4.533 -2.448 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.380 -4.528 -1.672 1.00 25.12 H new ATOM 192 N LEU A 15 7.131 -0.860 0.217 1.00 25.00 N ATOM 193 CA LEU A 15 5.889 -0.098 0.144 1.00 63.21 C ATOM 194 C LEU A 15 5.765 0.856 1.328 1.00 33.43 C ATOM 195 O LEU A 15 6.727 1.077 2.065 1.00 14.01 O ATOM 196 CB LEU A 15 4.688 -1.045 0.109 1.00 13.14 C ATOM 197 CG LEU A 15 4.825 -2.270 -0.795 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.540 -3.083 -0.791 1.00 63.42 C ATOM 199 CD2 LEU A 15 5.187 -1.849 -2.212 1.00 12.54 C ATOM 0 H LEU A 15 7.346 -1.229 1.143 1.00 25.00 H new ATOM 0 HA LEU A 15 5.906 0.491 -0.773 1.00 63.21 H new ATOM 0 HB2 LEU A 15 4.492 -1.388 1.125 1.00 13.14 H new ATOM 0 HB3 LEU A 15 3.813 -0.479 -0.211 1.00 13.14 H new ATOM 0 HG LEU A 15 5.628 -2.896 -0.407 1.00 53.31 H new ATOM 0 HD11 LEU A 15 3.657 -3.951 -1.440 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.323 -3.416 0.224 1.00 63.42 H new ATOM 0 HD13 LEU A 15 2.718 -2.466 -1.154 1.00 63.42 H new ATOM 0 HD21 LEU A 15 5.280 -2.734 -2.842 1.00 12.54 H new ATOM 0 HD22 LEU A 15 4.406 -1.201 -2.610 1.00 12.54 H new ATOM 0 HD23 LEU A 15 6.134 -1.310 -2.201 1.00 12.54 H new ATOM 211 N CYS A 16 4.574 1.416 1.508 1.00 61.13 N ATOM 212 CA CYS A 16 4.322 2.345 2.603 1.00 24.35 C ATOM 213 C CYS A 16 4.918 1.822 3.907 1.00 71.34 C ATOM 214 O CYS A 16 5.087 0.615 4.085 1.00 1.25 O ATOM 215 CB CYS A 16 2.819 2.572 2.772 1.00 2.42 C ATOM 216 SG CYS A 16 2.395 3.978 3.849 1.00 15.21 S ATOM 0 H CYS A 16 3.767 1.242 0.909 1.00 61.13 H new ATOM 0 HA CYS A 16 4.800 3.294 2.359 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.374 2.734 1.790 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.370 1.667 3.181 1.00 2.42 H new ATOM 0 HG CYS A 16 1.102 4.090 3.928 1.00 15.21 H new ATOM 221 N PHE A 17 5.235 2.738 4.816 1.00 24.31 N ATOM 222 CA PHE A 17 5.812 2.370 6.103 1.00 63.23 C ATOM 223 C PHE A 17 4.894 1.413 6.858 1.00 60.43 C ATOM 224 O PHE A 17 3.752 1.187 6.460 1.00 41.01 O ATOM 225 CB PHE A 17 6.069 3.621 6.947 1.00 2.55 C ATOM 226 CG PHE A 17 7.097 4.542 6.356 1.00 51.31 C ATOM 227 CD1 PHE A 17 6.737 5.489 5.411 1.00 45.30 C ATOM 228 CD2 PHE A 17 8.424 4.462 6.746 1.00 20.24 C ATOM 229 CE1 PHE A 17 7.680 6.339 4.865 1.00 71.32 C ATOM 230 CE2 PHE A 17 9.372 5.309 6.205 1.00 71.33 C ATOM 231 CZ PHE A 17 9.000 6.248 5.262 1.00 34.13 C ATOM 0 H PHE A 17 5.102 3.741 4.685 1.00 24.31 H new ATOM 0 HA PHE A 17 6.760 1.865 5.917 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.133 4.165 7.070 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.394 3.318 7.942 1.00 2.55 H new ATOM 0 HD1 PHE A 17 5.706 5.564 5.097 1.00 45.30 H new ATOM 0 HD2 PHE A 17 8.721 3.729 7.482 1.00 20.24 H new ATOM 0 HE1 PHE A 17 7.386 7.073 4.129 1.00 71.32 H new ATOM 0 HE2 PHE A 17 10.403 5.237 6.519 1.00 71.33 H new ATOM 0 HZ PHE A 17 9.740 6.910 4.836 1.00 34.13 H new ATOM 241 N LYS A 18 5.403 0.853 7.950 1.00 1.21 N ATOM 242 CA LYS A 18 4.631 -0.080 8.763 1.00 62.13 C ATOM 243 C LYS A 18 3.478 0.633 9.462 1.00 15.42 C ATOM 244 O LYS A 18 2.308 0.288 9.291 1.00 3.42 O ATOM 245 CB LYS A 18 5.533 -0.752 9.800 1.00 0.31 C ATOM 246 CG LYS A 18 4.819 -1.094 11.096 1.00 31.53 C ATOM 247 CD LYS A 18 5.639 -2.047 11.950 1.00 52.31 C ATOM 248 CE LYS A 18 4.966 -2.316 13.287 1.00 61.14 C ATOM 249 NZ LYS A 18 4.888 -1.089 14.126 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.347 1.029 8.293 1.00 1.21 H new ATOM 0 HA LYS A 18 4.217 -0.842 8.103 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.948 -1.664 9.372 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.373 -0.093 10.020 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.622 -0.180 11.656 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.852 -1.545 10.872 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.779 -2.987 11.416 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.630 -1.625 12.118 1.00 52.31 H new ATOM 0 HE2 LYS A 18 3.962 -2.704 13.116 1.00 61.14 H new ATOM 0 HE3 LYS A 18 5.519 -3.088 13.823 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 4.664 -1.353 15.107 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 5.802 -0.593 14.101 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 4.144 -0.463 13.757 1.00 1.02 H new ATOM 263 N PRO A 19 3.812 1.653 10.267 1.00 32.10 N ATOM 264 CA PRO A 19 2.818 2.436 11.006 1.00 3.04 C ATOM 265 C PRO A 19 1.971 3.311 10.088 1.00 51.54 C ATOM 266 O PRO A 19 0.743 3.315 10.179 1.00 31.43 O ATOM 267 CB PRO A 19 3.670 3.305 11.935 1.00 72.15 C ATOM 268 CG PRO A 19 4.986 3.419 11.245 1.00 62.23 C ATOM 269 CD PRO A 19 5.186 2.119 10.517 1.00 70.32 C ATOM 0 HA PRO A 19 2.105 1.799 11.530 1.00 3.04 H new ATOM 0 HB2 PRO A 19 3.217 4.284 12.087 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.777 2.847 12.918 1.00 72.15 H new ATOM 0 HG2 PRO A 19 4.991 4.260 10.551 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.789 3.592 11.962 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.738 2.260 9.588 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.750 1.405 11.117 1.00 70.32 H new ATOM 277 N ILE A 20 2.633 4.050 9.205 1.00 72.31 N ATOM 278 CA ILE A 20 1.940 4.927 8.270 1.00 33.31 C ATOM 279 C ILE A 20 0.893 4.159 7.469 1.00 13.21 C ATOM 280 O ILE A 20 -0.092 4.733 7.004 1.00 71.52 O ATOM 281 CB ILE A 20 2.923 5.600 7.294 1.00 73.31 C ATOM 282 CG1 ILE A 20 4.057 6.279 8.066 1.00 10.13 C ATOM 283 CG2 ILE A 20 2.194 6.608 6.419 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.574 7.284 9.089 1.00 61.13 C ATOM 0 H ILE A 20 3.649 4.059 9.117 1.00 72.31 H new ATOM 0 HA ILE A 20 1.448 5.696 8.865 1.00 33.31 H new ATOM 0 HB ILE A 20 3.354 4.834 6.650 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.650 5.516 8.570 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.717 6.781 7.359 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.902 7.075 5.735 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.418 6.099 5.847 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.738 7.373 7.048 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.431 7.726 9.598 1.00 61.13 H new ATOM 0 HD12 ILE A 20 3.005 8.068 8.589 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.937 6.783 9.818 1.00 61.13 H new