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+ 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 18 LYS NZ :NH3+ -165:sc=-0.00781 (180deg=-0.235) 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=-0.012) 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 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 ATOM 296 N CYS A 21 1.113 2.858 7.313 1.00 45.53 N ATOM 297 CA CYS A 21 0.188 2.010 6.571 1.00 4.24 C ATOM 298 C CYS A 21 0.134 0.608 7.172 1.00 2.02 C ATOM 299 O CYS A 21 0.942 -0.257 6.830 1.00 61.32 O ATOM 300 CB CYS A 21 0.605 1.930 5.101 1.00 73.55 C ATOM 301 SG CYS A 21 0.533 3.524 4.220 1.00 24.15 S ATOM 0 H CYS A 21 1.924 2.368 7.691 1.00 45.53 H new ATOM 0 HA CYS A 21 -0.805 2.454 6.637 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.621 1.541 5.043 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.040 1.215 4.590 1.00 73.55 H new ATOM 306 N ILE A 22 -0.823 0.391 8.067 1.00 3.24 N ATOM 307 CA ILE A 22 -0.984 -0.905 8.715 1.00 15.53 C ATOM 308 C ILE A 22 -2.096 -1.714 8.056 1.00 20.44 C ATOM 309 O ILE A 22 -3.195 -1.218 7.808 1.00 73.33 O ATOM 310 CB ILE A 22 -1.295 -0.751 10.215 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.231 0.115 10.893 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.380 -2.115 10.881 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.513 0.384 12.354 1.00 41.44 C ATOM 0 H ILE A 22 -1.499 1.096 8.360 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.037 -1.434 8.602 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.260 -0.256 10.322 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.738 -0.377 10.803 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -0.157 1.065 10.365 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.600 -1.989 11.941 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.172 -2.700 10.413 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.429 -2.635 10.767 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.282 1.003 12.770 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.466 0.904 12.451 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.558 -0.561 12.896 1.00 41.44 H new ATOM 325 N PRO A 23 -1.807 -2.992 7.768 1.00 3.11 N ATOM 326 CA PRO A 23 -2.771 -3.898 7.137 1.00 22.31 C ATOM 327 C PRO A 23 -3.919 -4.266 8.071 1.00 64.35 C ATOM 328 O PRO A 23 -5.088 -4.205 7.690 1.00 64.41 O ATOM 329 CB PRO A 23 -1.932 -5.135 6.808 1.00 71.00 C ATOM 330 CG PRO A 23 -0.810 -5.104 7.788 1.00 71.35 C ATOM 331 CD PRO A 23 -0.518 -3.650 8.036 1.00 74.24 C ATOM 0 HA PRO A 23 -3.247 -3.445 6.267 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -2.518 -6.049 6.906 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -1.563 -5.102 5.783 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.086 -5.610 8.713 1.00 71.35 H new ATOM 0 HG3 PRO A 23 0.067 -5.617 7.393 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.183 -3.476 9.059 1.00 74.24 H new ATOM 0 HD3 PRO A 23 0.267 -3.280 7.376 1.00 74.24 H new ATOM 339 N THR A 24 -3.578 -4.648 9.298 1.00 35.23 N ATOM 340 CA THR A 24 -4.579 -5.026 10.287 1.00 52.02 C ATOM 341 C THR A 24 -5.394 -3.818 10.734 1.00 41.21 C ATOM 342 O THR A 24 -6.492 -3.962 11.274 1.00 51.11 O ATOM 343 CB THR A 24 -3.931 -5.680 11.521 1.00 24.44 C ATOM 344 OG1 THR A 24 -2.934 -6.622 11.110 1.00 60.50 O ATOM 345 CG2 THR A 24 -4.977 -6.382 12.374 1.00 2.22 C ATOM 0 H THR A 24 -2.615 -4.704 9.630 1.00 35.23 H new ATOM 0 HA THR A 24 -5.239 -5.749 9.808 1.00 52.02 H new ATOM 0 HB THR A 24 -3.465 -4.895 12.117 1.00 24.44 H new ATOM 0 HG1 THR A 24 -2.526 -7.032 11.901 1.00 60.50 H new ATOM 0 HG21 THR A 24 -4.495 -6.836 13.240 1.00 2.22 H new ATOM 0 HG22 THR A 24 -5.719 -5.657 12.710 1.00 2.22 H new ATOM 0 HG23 THR A 24 -5.468 -7.156 11.784 1.00 2.22 H new ATOM 353 N LEU A 25 -4.851 -2.627 10.507 1.00 73.44 N ATOM 354 CA LEU A 25 -5.528 -1.392 10.886 1.00 11.53 C ATOM 355 C LEU A 25 -5.755 -1.337 12.394 1.00 74.14 C ATOM 356 O LEU A 25 -5.743 -2.355 13.086 1.00 21.24 O ATOM 357 CB LEU A 25 -6.865 -1.275 10.153 1.00 35.20 C ATOM 358 CG LEU A 25 -6.805 -0.709 8.734 1.00 34.14 C ATOM 359 CD1 LEU A 25 -8.167 -0.804 8.063 1.00 23.31 C ATOM 360 CD2 LEU A 25 -6.319 0.733 8.755 1.00 13.33 C ATOM 0 H LEU A 25 -3.943 -2.490 10.062 1.00 73.44 H new ATOM 0 HA LEU A 25 -4.891 -0.555 10.602 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.320 -2.264 10.109 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -7.528 -0.645 10.746 1.00 35.20 H new ATOM 0 HG LEU A 25 -6.096 -1.302 8.157 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -8.105 -0.396 7.054 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.477 -1.848 8.014 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -8.897 -0.236 8.639 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -6.283 1.120 7.736 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -7.003 1.339 9.349 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -5.323 0.775 9.195 1.00 13.33 H new ATOM 372 N PRO A 26 -5.969 -0.120 12.916 1.00 73.52 N ATOM 373 CA PRO A 26 -6.206 0.097 14.346 1.00 3.22 C ATOM 374 C PRO A 26 -7.558 -0.443 14.798 1.00 5.35 C ATOM 375 O PRO A 26 -8.419 -0.788 13.988 1.00 41.33 O ATOM 376 CB PRO A 26 -6.165 1.621 14.485 1.00 25.40 C ATOM 377 CG PRO A 26 -6.538 2.134 13.137 1.00 11.45 C ATOM 378 CD PRO A 26 -5.997 1.137 12.150 1.00 24.41 C ATOM 0 HA PRO A 26 -5.473 -0.421 14.964 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -6.862 1.968 15.248 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.174 1.965 14.779 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.620 2.230 13.042 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.114 3.123 12.965 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -6.634 1.057 11.269 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.003 1.417 11.800 1.00 24.41 H new ATOM 386 N PRO A 27 -7.753 -0.518 16.123 1.00 30.52 N ATOM 387 CA PRO A 27 -9.000 -1.014 16.713 1.00 3.15 C ATOM 388 C PRO A 27 -10.165 -0.055 16.497 1.00 53.11 C ATOM 389 O PRO A 27 -10.001 1.015 15.909 1.00 12.54 O ATOM 390 CB PRO A 27 -8.668 -1.126 18.203 1.00 62.32 C ATOM 391 CG PRO A 27 -7.571 -0.142 18.421 1.00 12.35 C ATOM 392 CD PRO A 27 -6.771 -0.124 17.148 1.00 13.31 C ATOM 0 HA PRO A 27 -9.319 -1.954 16.262 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.536 -0.895 18.821 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.352 -2.136 18.463 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.972 0.847 18.644 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.950 -0.432 19.268 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.356 0.864 16.948 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -5.933 -0.820 17.190 1.00 13.31 H new ATOM 400 N LEU A 28 -11.342 -0.443 16.976 1.00 52.22 N ATOM 401 CA LEU A 28 -12.536 0.384 16.836 1.00 63.02 C ATOM 402 C LEU A 28 -13.069 0.806 18.202 1.00 11.23 C ATOM 403 O LEU A 28 -13.676 1.868 18.343 1.00 22.14 O ATOM 404 CB LEU A 28 -13.618 -0.375 16.066 1.00 52.01 C ATOM 405 CG LEU A 28 -13.610 -0.197 14.547 1.00 52.11 C ATOM 406 CD1 LEU A 28 -14.606 -1.142 13.894 1.00 54.41 C ATOM 407 CD2 LEU A 28 -13.921 1.246 14.178 1.00 1.33 C ATOM 0 H LEU A 28 -11.495 -1.325 17.465 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.264 1.281 16.280 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.516 -1.437 16.288 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -14.592 -0.062 16.443 1.00 52.01 H new ATOM 0 HG LEU A 28 -12.614 -0.439 14.177 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -14.586 -1.001 12.813 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -14.339 -2.172 14.131 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -15.607 -0.931 14.269 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -13.911 1.354 13.093 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -14.905 1.515 14.561 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -13.170 1.903 14.615 1.00 1.33 H new ATOM 419 N THR A 29 -12.836 -0.032 19.207 1.00 54.15 N ATOM 420 CA THR A 29 -13.292 0.254 20.562 1.00 42.35 C ATOM 421 C THR A 29 -12.597 1.487 21.126 1.00 42.22 C ATOM 422 O THR A 29 -13.165 2.213 21.942 1.00 4.55 O ATOM 423 CB THR A 29 -13.040 -0.939 21.503 1.00 35.23 C ATOM 424 OG1 THR A 29 -11.633 -1.180 21.623 1.00 34.35 O ATOM 425 CG2 THR A 29 -13.731 -2.192 20.986 1.00 54.42 C ATOM 0 H THR A 29 -12.334 -0.914 19.108 1.00 54.15 H new ATOM 0 HA THR A 29 -14.364 0.440 20.502 1.00 42.35 H new ATOM 0 HB THR A 29 -13.451 -0.694 22.482 1.00 35.23 H new ATOM 0 HG1 THR A 29 -11.481 -1.939 22.224 1.00 34.35 H new ATOM 0 HG21 THR A 29 -13.539 -3.021 21.667 1.00 54.42 H new ATOM 0 HG22 THR A 29 -14.805 -2.016 20.923 1.00 54.42 H new ATOM 0 HG23 THR A 29 -13.345 -2.438 19.997 1.00 54.42 H new ATOM 433 N GLY A 30 -11.365 1.721 20.686 1.00 5.11 N ATOM 434 CA GLY A 30 -10.613 2.869 21.158 1.00 14.12 C ATOM 435 C GLY A 30 -11.004 4.150 20.448 1.00 72.32 C ATOM 436 O GLY A 30 -10.751 5.246 20.946 1.00 71.11 O ATOM 0 H GLY A 30 -10.874 1.136 20.010 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -10.772 2.988 22.230 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -9.548 2.687 21.012 1.00 14.12 H new ATOM 440 N GLY A 31 -11.624 4.012 19.280 1.00 25.30 N ATOM 441 CA GLY A 31 -12.039 5.176 18.519 1.00 65.12 C ATOM 442 C GLY A 31 -12.872 6.139 19.341 1.00 75.03 C ATOM 443 O GLY A 31 -12.889 7.341 19.074 1.00 24.12 O ATOM 0 H GLY A 31 -11.846 3.115 18.847 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -11.157 5.694 18.142 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -12.614 4.853 17.651 1.00 65.12 H new ATOM 447 N HIS A 32 -13.567 5.612 20.344 1.00 15.21 N ATOM 448 CA HIS A 32 -14.407 6.433 21.207 1.00 61.41 C ATOM 449 C HIS A 32 -14.008 6.269 22.670 1.00 51.14 C ATOM 450 O HIS A 32 -13.182 5.420 23.007 1.00 20.32 O ATOM 451 CB HIS A 32 -15.879 6.064 21.024 1.00 71.20 C ATOM 452 CG HIS A 32 -16.246 4.745 21.632 1.00 34.13 C ATOM 453 ND1 HIS A 32 -16.905 4.629 22.837 1.00 74.11 N ATOM 454 CD2 HIS A 32 -16.043 3.481 21.193 1.00 35.11 C ATOM 455 CE1 HIS A 32 -17.091 3.351 23.114 1.00 12.22 C ATOM 456 NE2 HIS A 32 -16.577 2.633 22.132 1.00 11.43 N ATOM 0 H HIS A 32 -13.565 4.619 20.579 1.00 15.21 H new ATOM 0 HA HIS A 32 -14.264 7.476 20.924 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -16.498 6.844 21.467 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -16.109 6.041 19.959 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -15.552 3.193 20.275 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -17.580 2.960 23.994 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -16.577 1.614 22.080 1.00 11.43 H new ATOM 464 N ALA A 33 -14.598 7.086 23.536 1.00 32.43 N ATOM 465 CA ALA A 33 -14.305 7.030 24.962 1.00 33.44 C ATOM 466 C ALA A 33 -14.951 5.809 25.608 1.00 13.02 C ATOM 467 O ALA A 33 -14.445 5.277 26.597 1.00 74.44 O ATOM 468 CB ALA A 33 -14.776 8.304 25.649 1.00 33.01 C ATOM 0 H ALA A 33 -15.283 7.795 23.274 1.00 32.43 H new ATOM 0 HA ALA A 33 -13.225 6.944 25.082 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -14.550 8.248 26.714 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -14.264 9.162 25.214 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -15.852 8.415 25.511 1.00 33.01 H new TER 474 ALA A 33