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 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+ 174:sc= -0.176 (180deg=-0.178) USER MOD Single : A 5 ASN : amide:sc= -0.0631 X(o=-0.063,f=-0.38) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00736 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0807) 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 1.514 0.526 -1.078 1.00 62.34 N ATOM 2 CA GLY A 1 2.185 0.212 -2.326 1.00 74.25 C ATOM 3 C GLY A 1 2.608 1.453 -3.085 1.00 11.45 C ATOM 4 O GLY A 1 2.175 1.676 -4.216 1.00 74.31 O ATOM 0 H2 GLY A 1 1.155 -0.350 -0.647 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.063 -0.400 -2.119 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.521 -0.384 -2.952 1.00 74.25 H new ATOM 8 N VAL A 2 3.457 2.266 -2.463 1.00 3.20 N ATOM 9 CA VAL A 2 3.938 3.492 -3.087 1.00 22.34 C ATOM 10 C VAL A 2 5.299 3.894 -2.529 1.00 42.34 C ATOM 11 O VAL A 2 6.220 4.216 -3.282 1.00 30.45 O ATOM 12 CB VAL A 2 2.948 4.653 -2.881 1.00 63.42 C ATOM 13 CG1 VAL A 2 1.750 4.504 -3.807 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.503 4.722 -1.428 1.00 0.11 C ATOM 0 H VAL A 2 3.825 2.097 -1.527 1.00 3.20 H new ATOM 0 HA VAL A 2 4.031 3.289 -4.154 1.00 22.34 H new ATOM 0 HB VAL A 2 3.454 5.587 -3.127 1.00 63.42 H new ATOM 0 HG11 VAL A 2 1.061 5.334 -3.647 1.00 34.40 H new ATOM 0 HG12 VAL A 2 2.088 4.508 -4.843 1.00 34.40 H new ATOM 0 HG13 VAL A 2 1.241 3.564 -3.595 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.804 5.548 -1.301 1.00 0.11 H new ATOM 0 HG22 VAL A 2 2.015 3.787 -1.152 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.372 4.880 -0.789 1.00 0.11 H new ATOM 24 N LEU A 3 5.419 3.875 -1.207 1.00 3.24 N ATOM 25 CA LEU A 3 6.669 4.237 -0.547 1.00 4.33 C ATOM 26 C LEU A 3 6.496 4.267 0.969 1.00 31.14 C ATOM 27 O LEU A 3 5.503 4.782 1.480 1.00 61.12 O ATOM 28 CB LEU A 3 7.154 5.600 -1.043 1.00 32.30 C ATOM 29 CG LEU A 3 8.096 6.359 -0.107 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.357 5.548 0.153 1.00 51.20 C ATOM 31 CD2 LEU A 3 8.446 7.720 -0.691 1.00 22.20 C ATOM 0 H LEU A 3 4.666 3.613 -0.570 1.00 3.24 H new ATOM 0 HA LEU A 3 7.414 3.481 -0.794 1.00 4.33 H new ATOM 0 HB2 LEU A 3 7.660 5.458 -1.998 1.00 32.30 H new ATOM 0 HB3 LEU A 3 6.282 6.226 -1.234 1.00 32.30 H new ATOM 0 HG LEU A 3 7.586 6.514 0.844 1.00 12.33 H new ATOM 0 HD11 LEU A 3 10.016 6.103 0.821 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.090 4.598 0.615 1.00 51.20 H new ATOM 0 HD13 LEU A 3 9.870 5.361 -0.790 1.00 51.20 H new ATOM 0 HD21 LEU A 3 9.117 8.246 -0.012 1.00 22.20 H new ATOM 0 HD22 LEU A 3 8.937 7.587 -1.655 1.00 22.20 H new ATOM 0 HD23 LEU A 3 7.535 8.303 -0.825 1.00 22.20 H new ATOM 43 N GLY A 4 7.472 3.712 1.682 1.00 61.02 N ATOM 44 CA GLY A 4 7.409 3.687 3.131 1.00 4.32 C ATOM 45 C GLY A 4 8.603 2.989 3.751 1.00 61.44 C ATOM 46 O GLY A 4 9.727 3.483 3.677 1.00 63.24 O ATOM 0 H GLY A 4 8.305 3.280 1.282 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.354 4.709 3.507 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.495 3.183 3.443 1.00 4.32 H new ATOM 50 N ASN A 5 8.358 1.836 4.367 1.00 14.04 N ATOM 51 CA ASN A 5 9.422 1.070 5.005 1.00 32.54 C ATOM 52 C ASN A 5 9.126 -0.426 4.944 1.00 3.12 C ATOM 53 O ASN A 5 9.725 -1.156 4.154 1.00 64.31 O ATOM 54 CB ASN A 5 9.593 1.509 6.460 1.00 63.13 C ATOM 55 CG ASN A 5 10.469 0.557 7.252 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.459 0.035 6.739 1.00 21.44 O ATOM 57 ND2 ASN A 5 10.108 0.328 8.509 1.00 5.14 N ATOM 0 H ASN A 5 7.433 1.413 4.437 1.00 14.04 H new ATOM 0 HA ASN A 5 10.349 1.262 4.464 1.00 32.54 H new ATOM 0 HB2 ASN A 5 10.030 2.507 6.487 1.00 63.13 H new ATOM 0 HB3 ASN A 5 8.614 1.577 6.934 1.00 63.13 H new ATOM 0 HD21 ASN A 5 10.659 -0.303 9.091 1.00 5.14 H new ATOM 0 HD22 ASN A 5 9.279 0.783 8.893 1.00 5.14 H new ATOM 64 N ASP A 6 8.199 -0.874 5.784 1.00 35.02 N ATOM 65 CA ASP A 6 7.822 -2.282 5.825 1.00 35.45 C ATOM 66 C ASP A 6 7.033 -2.670 4.579 1.00 42.10 C ATOM 67 O ASP A 6 7.583 -3.237 3.636 1.00 34.45 O ATOM 68 CB ASP A 6 6.996 -2.574 7.079 1.00 42.25 C ATOM 69 CG ASP A 6 6.402 -3.969 7.069 1.00 51.25 C ATOM 70 OD1 ASP A 6 7.168 -4.939 6.893 1.00 73.53 O ATOM 71 OD2 ASP A 6 5.171 -4.090 7.238 1.00 43.20 O1- ATOM 0 H ASP A 6 7.695 -0.283 6.445 1.00 35.02 H new ATOM 0 HA ASP A 6 8.735 -2.877 5.854 1.00 35.45 H new ATOM 0 HB2 ASP A 6 7.626 -2.457 7.961 1.00 42.25 H new ATOM 0 HB3 ASP A 6 6.193 -1.841 7.161 1.00 42.25 H new ATOM 76 N ALA A 7 5.740 -2.362 4.584 1.00 75.22 N ATOM 77 CA ALA A 7 4.875 -2.678 3.454 1.00 14.22 C ATOM 78 C ALA A 7 3.449 -2.200 3.704 1.00 42.45 C ATOM 79 O ALA A 7 3.070 -1.918 4.840 1.00 44.53 O ATOM 80 CB ALA A 7 4.892 -4.174 3.178 1.00 62.52 C ATOM 0 H ALA A 7 5.269 -1.894 5.358 1.00 75.22 H new ATOM 0 HA ALA A 7 5.257 -2.154 2.578 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.242 -4.395 2.332 1.00 62.52 H new ATOM 0 HB2 ALA A 7 5.909 -4.490 2.946 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.537 -4.710 4.058 1.00 62.52 H new ATOM 86 N GLU A 8 2.664 -2.110 2.635 1.00 11.14 N ATOM 87 CA GLU A 8 1.280 -1.664 2.739 1.00 75.51 C ATOM 88 C GLU A 8 0.317 -2.838 2.586 1.00 42.04 C ATOM 89 O GLU A 8 -0.832 -2.774 3.022 1.00 2.14 O ATOM 90 CB GLU A 8 0.980 -0.603 1.679 1.00 13.23 C ATOM 91 CG GLU A 8 0.588 -1.184 0.330 1.00 32.11 C ATOM 92 CD GLU A 8 0.135 -0.122 -0.653 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.337 1.077 -0.367 1.00 41.33 O ATOM 0 H GLU A 8 2.963 -2.340 1.687 1.00 11.14 H new ATOM 0 HA GLU A 8 1.140 -1.228 3.728 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.175 0.038 2.037 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.858 0.030 1.551 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.437 -1.724 -0.090 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.213 -1.910 0.470 1.00 32.11 H new ATOM 100 N GLY A 9 0.795 -3.911 1.962 1.00 41.22 N ATOM 101 CA GLY A 9 -0.036 -5.084 1.761 1.00 65.24 C ATOM 102 C GLY A 9 0.239 -5.769 0.437 1.00 63.20 C ATOM 103 O GLY A 9 0.072 -6.982 0.311 1.00 4.01 O ATOM 0 H GLY A 9 1.742 -3.989 1.592 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.134 -5.790 2.574 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.086 -4.794 1.805 1.00 65.24 H new ATOM 107 N ILE A 10 0.661 -4.990 -0.554 1.00 24.13 N ATOM 108 CA ILE A 10 0.959 -5.529 -1.875 1.00 13.42 C ATOM 109 C ILE A 10 2.179 -6.443 -1.834 1.00 15.31 C ATOM 110 O ILE A 10 3.006 -6.352 -0.926 1.00 52.41 O ATOM 111 CB ILE A 10 1.207 -4.406 -2.899 1.00 34.13 C ATOM 112 CG1 ILE A 10 0.191 -3.278 -2.707 1.00 0.23 C ATOM 113 CG2 ILE A 10 1.134 -4.955 -4.316 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.240 -3.760 -2.628 1.00 3.24 C ATOM 0 H ILE A 10 0.804 -3.984 -0.467 1.00 24.13 H new ATOM 0 HA ILE A 10 0.087 -6.105 -2.184 1.00 13.42 H new ATOM 0 HB ILE A 10 2.206 -4.002 -2.738 1.00 34.13 H new ATOM 0 HG12 ILE A 10 0.433 -2.733 -1.794 1.00 0.23 H new ATOM 0 HG13 ILE A 10 0.283 -2.573 -3.533 1.00 0.23 H new ATOM 0 HG21 ILE A 10 1.311 -4.149 -5.028 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.892 -5.728 -4.446 1.00 73.34 H new ATOM 0 HG23 ILE A 10 0.146 -5.382 -4.490 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -1.904 -2.907 -2.492 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -1.501 -4.279 -3.550 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -1.348 -4.442 -1.785 1.00 3.24 H new ATOM 126 N THR A 11 2.287 -7.323 -2.824 1.00 22.22 N ATOM 127 CA THR A 11 3.406 -8.253 -2.902 1.00 42.12 C ATOM 128 C THR A 11 4.739 -7.518 -2.817 1.00 5.54 C ATOM 129 O THR A 11 5.737 -8.073 -2.357 1.00 30.15 O ATOM 130 CB THR A 11 3.367 -9.072 -4.206 1.00 52.23 C ATOM 131 OG1 THR A 11 2.039 -9.555 -4.442 1.00 51.32 O ATOM 132 CG2 THR A 11 4.334 -10.244 -4.139 1.00 24.35 C ATOM 0 H THR A 11 1.612 -7.411 -3.584 1.00 22.22 H new ATOM 0 HA THR A 11 3.313 -8.931 -2.053 1.00 42.12 H new ATOM 0 HB THR A 11 3.668 -8.421 -5.027 1.00 52.23 H new ATOM 0 HG1 THR A 11 2.022 -10.073 -5.274 1.00 51.32 H new ATOM 0 HG21 THR A 11 4.288 -10.807 -5.071 1.00 24.35 H new ATOM 0 HG22 THR A 11 5.347 -9.871 -3.989 1.00 24.35 H new ATOM 0 HG23 THR A 11 4.060 -10.895 -3.308 1.00 24.35 H new ATOM 140 N LEU A 12 4.748 -6.266 -3.262 1.00 42.33 N ATOM 141 CA LEU A 12 5.959 -5.453 -3.236 1.00 52.12 C ATOM 142 C LEU A 12 6.444 -5.245 -1.804 1.00 23.43 C ATOM 143 O LEU A 12 5.642 -5.065 -0.886 1.00 15.54 O ATOM 144 CB LEU A 12 5.704 -4.100 -3.902 1.00 32.55 C ATOM 145 CG LEU A 12 5.527 -4.123 -5.421 1.00 74.22 C ATOM 146 CD1 LEU A 12 5.056 -2.767 -5.923 1.00 72.55 C ATOM 147 CD2 LEU A 12 6.827 -4.524 -6.103 1.00 74.22 C ATOM 0 H LEU A 12 3.930 -5.792 -3.645 1.00 42.33 H new ATOM 0 HA LEU A 12 6.734 -5.982 -3.790 1.00 52.12 H new ATOM 0 HB2 LEU A 12 4.810 -3.662 -3.459 1.00 32.55 H new ATOM 0 HB3 LEU A 12 6.536 -3.437 -3.663 1.00 32.55 H new ATOM 0 HG LEU A 12 4.767 -4.864 -5.668 1.00 74.22 H new ATOM 0 HD11 LEU A 12 4.935 -2.802 -7.006 1.00 72.55 H new ATOM 0 HD12 LEU A 12 4.101 -2.519 -5.459 1.00 72.55 H new ATOM 0 HD13 LEU A 12 5.793 -2.007 -5.664 1.00 72.55 H new ATOM 0 HD21 LEU A 12 6.683 -4.535 -7.183 1.00 74.22 H new ATOM 0 HD22 LEU A 12 7.608 -3.807 -5.849 1.00 74.22 H new ATOM 0 HD23 LEU A 12 7.123 -5.517 -5.766 1.00 74.22 H new ATOM 159 N LEU A 13 7.759 -5.268 -1.622 1.00 42.53 N ATOM 160 CA LEU A 13 8.352 -5.079 -0.302 1.00 43.11 C ATOM 161 C LEU A 13 8.417 -3.599 0.059 1.00 14.51 C ATOM 162 O LEU A 13 7.870 -3.156 1.070 1.00 22.33 O ATOM 163 CB LEU A 13 9.754 -5.688 -0.259 1.00 5.32 C ATOM 164 CG LEU A 13 10.760 -4.993 0.659 1.00 14.01 C ATOM 165 CD1 LEU A 13 10.247 -4.966 2.090 1.00 73.32 C ATOM 166 CD2 LEU A 13 12.113 -5.685 0.589 1.00 3.10 C ATOM 0 H LEU A 13 8.435 -5.416 -2.371 1.00 42.53 H new ATOM 0 HA LEU A 13 7.720 -5.585 0.428 1.00 43.11 H new ATOM 0 HB2 LEU A 13 9.667 -6.729 0.053 1.00 5.32 H new ATOM 0 HB3 LEU A 13 10.158 -5.691 -1.271 1.00 5.32 H new ATOM 0 HG LEU A 13 10.882 -3.965 0.319 1.00 14.01 H new ATOM 0 HD11 LEU A 13 10.976 -4.468 2.729 1.00 73.32 H new ATOM 0 HD12 LEU A 13 9.302 -4.425 2.127 1.00 73.32 H new ATOM 0 HD13 LEU A 13 10.095 -5.987 2.441 1.00 73.32 H new ATOM 0 HD21 LEU A 13 12.816 -5.177 1.249 1.00 3.10 H new ATOM 0 HD22 LEU A 13 12.007 -6.724 0.902 1.00 3.10 H new ATOM 0 HD23 LEU A 13 12.486 -5.651 -0.434 1.00 3.10 H new ATOM 178 N PRO A 14 9.099 -2.812 -0.787 1.00 44.14 N ATOM 179 CA PRO A 14 9.249 -1.369 -0.579 1.00 1.44 C ATOM 180 C PRO A 14 7.939 -0.615 -0.781 1.00 24.23 C ATOM 181 O PRO A 14 7.679 -0.078 -1.858 1.00 42.45 O ATOM 182 CB PRO A 14 10.269 -0.962 -1.645 1.00 53.41 C ATOM 183 CG PRO A 14 10.133 -1.991 -2.713 1.00 61.43 C ATOM 184 CD PRO A 14 9.776 -3.272 -2.011 1.00 25.12 C ATOM 0 HA PRO A 14 9.558 -1.134 0.439 1.00 1.44 H new ATOM 0 HB2 PRO A 14 10.063 0.037 -2.029 1.00 53.41 H new ATOM 0 HB3 PRO A 14 11.280 -0.945 -1.239 1.00 53.41 H new ATOM 0 HG2 PRO A 14 9.361 -1.710 -3.429 1.00 61.43 H new ATOM 0 HG3 PRO A 14 11.063 -2.098 -3.272 1.00 61.43 H new ATOM 0 HD2 PRO A 14 9.123 -3.896 -2.621 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.661 -3.865 -1.782 1.00 25.12 H new ATOM 192 N LEU A 15 7.117 -0.578 0.262 1.00 25.00 N ATOM 193 CA LEU A 15 5.833 0.111 0.200 1.00 63.21 C ATOM 194 C LEU A 15 5.605 0.952 1.452 1.00 33.43 C ATOM 195 O LEU A 15 6.531 1.194 2.228 1.00 14.01 O ATOM 196 CB LEU A 15 4.696 -0.900 0.037 1.00 13.14 C ATOM 197 CG LEU A 15 4.939 -2.026 -0.967 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.702 -2.902 -1.097 1.00 63.42 C ATOM 199 CD2 LEU A 15 5.336 -1.457 -2.322 1.00 12.54 C ATOM 0 H LEU A 15 7.317 -1.017 1.161 1.00 25.00 H new ATOM 0 HA LEU A 15 5.847 0.775 -0.664 1.00 63.21 H new ATOM 0 HB2 LEU A 15 4.491 -1.346 1.010 1.00 13.14 H new ATOM 0 HB3 LEU A 15 3.797 -0.361 -0.262 1.00 13.14 H new ATOM 0 HG LEU A 15 5.759 -2.643 -0.600 1.00 53.31 H new ATOM 0 HD11 LEU A 15 3.894 -3.698 -1.816 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.462 -3.339 -0.128 1.00 63.42 H new ATOM 0 HD13 LEU A 15 2.863 -2.298 -1.440 1.00 63.42 H new ATOM 0 HD21 LEU A 15 5.505 -2.273 -3.024 1.00 12.54 H new ATOM 0 HD22 LEU A 15 4.537 -0.816 -2.696 1.00 12.54 H new ATOM 0 HD23 LEU A 15 6.250 -0.873 -2.218 1.00 12.54 H new ATOM 211 N CYS A 16 4.367 1.394 1.645 1.00 61.13 N ATOM 212 CA CYS A 16 4.016 2.206 2.803 1.00 24.35 C ATOM 213 C CYS A 16 4.643 1.641 4.074 1.00 71.34 C ATOM 214 O CYS A 16 4.954 0.452 4.150 1.00 1.25 O ATOM 215 CB CYS A 16 2.495 2.278 2.960 1.00 2.42 C ATOM 216 SG CYS A 16 1.916 3.692 3.953 1.00 15.21 S ATOM 0 H CYS A 16 3.589 1.203 1.013 1.00 61.13 H new ATOM 0 HA CYS A 16 4.406 3.211 2.642 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.040 2.332 1.971 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.144 1.355 3.422 1.00 2.42 H new ATOM 221 N PHE A 17 4.826 2.502 5.070 1.00 24.31 N ATOM 222 CA PHE A 17 5.416 2.089 6.338 1.00 63.23 C ATOM 223 C PHE A 17 4.530 1.067 7.044 1.00 60.43 C ATOM 224 O PHE A 17 3.379 0.856 6.661 1.00 41.01 O ATOM 225 CB PHE A 17 5.633 3.304 7.243 1.00 2.55 C ATOM 226 CG PHE A 17 6.313 4.452 6.553 1.00 51.31 C ATOM 227 CD1 PHE A 17 5.570 5.488 6.010 1.00 45.30 C ATOM 228 CD2 PHE A 17 7.693 4.495 6.447 1.00 20.24 C ATOM 229 CE1 PHE A 17 6.192 6.546 5.374 1.00 71.32 C ATOM 230 CE2 PHE A 17 8.321 5.550 5.813 1.00 71.33 C ATOM 231 CZ PHE A 17 7.569 6.577 5.275 1.00 34.13 C ATOM 0 H PHE A 17 4.574 3.489 5.023 1.00 24.31 H new ATOM 0 HA PHE A 17 6.379 1.624 6.127 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.669 3.640 7.625 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.230 3.003 8.104 1.00 2.55 H new ATOM 0 HD1 PHE A 17 4.493 5.469 6.085 1.00 45.30 H new ATOM 0 HD2 PHE A 17 8.285 3.694 6.865 1.00 20.24 H new ATOM 0 HE1 PHE A 17 5.602 7.347 4.955 1.00 71.32 H new ATOM 0 HE2 PHE A 17 9.398 5.572 5.738 1.00 71.33 H new ATOM 0 HZ PHE A 17 8.057 7.402 4.778 1.00 34.13 H new ATOM 241 N LYS A 18 5.075 0.434 8.078 1.00 1.21 N ATOM 242 CA LYS A 18 4.336 -0.566 8.839 1.00 62.13 C ATOM 243 C LYS A 18 3.179 0.075 9.600 1.00 15.42 C ATOM 244 O LYS A 18 2.014 -0.282 9.421 1.00 3.42 O ATOM 245 CB LYS A 18 5.269 -1.283 9.818 1.00 0.31 C ATOM 246 CG LYS A 18 4.582 -1.726 11.098 1.00 31.53 C ATOM 247 CD LYS A 18 5.436 -2.714 11.876 1.00 52.31 C ATOM 248 CE LYS A 18 4.645 -3.374 12.995 1.00 61.14 C ATOM 249 NZ LYS A 18 3.671 -4.371 12.471 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.026 0.596 8.408 1.00 1.21 H new ATOM 0 HA LYS A 18 3.928 -1.293 8.137 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.698 -2.155 9.325 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.097 -0.620 10.070 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.373 -0.856 11.720 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.622 -2.184 10.857 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.818 -3.478 11.199 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.300 -2.199 12.295 1.00 52.31 H new ATOM 0 HE2 LYS A 18 5.332 -3.865 13.685 1.00 61.14 H new ATOM 0 HE3 LYS A 18 4.113 -2.611 13.563 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 3.300 -4.940 13.258 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 2.886 -3.876 12.001 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 4.146 -4.994 11.787 1.00 1.02 H new ATOM 263 N PRO A 19 3.505 1.044 10.467 1.00 32.10 N ATOM 264 CA PRO A 19 2.506 1.756 11.270 1.00 3.04 C ATOM 265 C PRO A 19 1.628 2.673 10.425 1.00 51.54 C ATOM 266 O PRO A 19 0.402 2.652 10.539 1.00 31.43 O ATOM 267 CB PRO A 19 3.354 2.578 12.244 1.00 72.15 C ATOM 268 CG PRO A 19 4.657 2.765 11.547 1.00 62.23 C ATOM 269 CD PRO A 19 4.873 1.521 10.731 1.00 70.32 C ATOM 0 HA PRO A 19 1.813 1.071 11.759 1.00 3.04 H new ATOM 0 HB2 PRO A 19 2.884 3.536 12.468 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.484 2.057 13.193 1.00 72.15 H new ATOM 0 HG2 PRO A 19 4.636 3.650 10.911 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.466 2.907 12.264 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.409 1.735 9.807 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.459 0.780 11.275 1.00 70.32 H new ATOM 277 N ILE A 20 2.263 3.474 9.576 1.00 72.31 N ATOM 278 CA ILE A 20 1.539 4.396 8.710 1.00 33.31 C ATOM 279 C ILE A 20 0.535 3.654 7.834 1.00 13.21 C ATOM 280 O ILE A 20 -0.442 4.236 7.360 1.00 71.52 O ATOM 281 CB ILE A 20 2.499 5.194 7.808 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.594 5.853 8.650 1.00 10.13 C ATOM 283 CG2 ILE A 20 1.733 6.240 7.013 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.058 6.751 9.743 1.00 61.13 C ATOM 0 H ILE A 20 3.277 3.503 9.469 1.00 72.31 H new ATOM 0 HA ILE A 20 1.007 5.089 9.362 1.00 33.31 H new ATOM 0 HB ILE A 20 2.970 4.506 7.106 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.212 5.076 9.100 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.242 6.437 7.996 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.426 6.795 6.381 1.00 33.12 H new ATOM 0 HG22 ILE A 20 0.987 5.748 6.389 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.237 6.927 7.699 1.00 33.12 H new ATOM 0 HD11 ILE A 20 3.890 7.184 10.299 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.464 7.550 9.299 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.434 6.168 10.420 1.00 61.13 H new ATOM 296 N CYS A 21 0.781 2.366 7.623 1.00 45.53 N ATOM 297 CA CYS A 21 -0.100 1.542 6.805 1.00 4.24 C ATOM 298 C CYS A 21 -0.202 0.127 7.368 1.00 2.02 C ATOM 299 O CYS A 21 0.586 -0.750 7.015 1.00 61.32 O ATOM 300 CB CYS A 21 0.406 1.493 5.362 1.00 73.55 C ATOM 301 SG CYS A 21 0.102 3.019 4.415 1.00 24.15 S ATOM 0 H CYS A 21 1.585 1.870 8.008 1.00 45.53 H new ATOM 0 HA CYS A 21 -1.093 1.992 6.820 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.477 1.291 5.371 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.072 0.658 4.849 1.00 73.55 H new ATOM 306 N ILE A 22 -1.176 -0.085 8.246 1.00 3.24 N ATOM 307 CA ILE A 22 -1.381 -1.392 8.858 1.00 15.53 C ATOM 308 C ILE A 22 -2.568 -2.113 8.229 1.00 20.44 C ATOM 309 O ILE A 22 -3.646 -1.545 8.047 1.00 73.33 O ATOM 310 CB ILE A 22 -1.611 -1.274 10.376 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.446 -0.533 11.035 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.786 -2.653 10.994 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.635 -0.306 12.518 1.00 41.44 C ATOM 0 H ILE A 22 -1.836 0.631 8.550 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.473 -1.969 8.681 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.523 -0.702 10.547 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.471 -1.101 10.877 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -0.314 0.430 10.542 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.948 -2.553 12.067 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.646 -3.148 10.542 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.890 -3.248 10.816 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.229 0.224 12.918 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.534 0.288 12.684 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.737 -1.267 13.023 1.00 41.44 H new ATOM 325 N PRO A 23 -2.370 -3.396 7.890 1.00 3.11 N ATOM 326 CA PRO A 23 -3.415 -4.223 7.279 1.00 22.31 C ATOM 327 C PRO A 23 -4.539 -4.553 8.255 1.00 64.35 C ATOM 328 O PRO A 23 -5.719 -4.411 7.931 1.00 64.41 O ATOM 329 CB PRO A 23 -2.667 -5.497 6.875 1.00 71.00 C ATOM 330 CG PRO A 23 -1.503 -5.563 7.803 1.00 71.35 C ATOM 331 CD PRO A 23 -1.112 -4.137 8.079 1.00 74.24 C ATOM 0 HA PRO A 23 -3.902 -3.715 6.447 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.302 -6.377 6.974 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.343 -5.453 5.835 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.768 -6.080 8.725 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.677 -6.114 7.354 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.722 -4.016 9.090 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.336 -3.793 7.395 1.00 74.24 H new ATOM 339 N THR A 24 -4.167 -4.993 9.453 1.00 35.23 N ATOM 340 CA THR A 24 -5.143 -5.343 10.476 1.00 52.02 C ATOM 341 C THR A 24 -5.813 -4.098 11.046 1.00 41.21 C ATOM 342 O THR A 24 -6.804 -4.190 11.772 1.00 51.11 O ATOM 343 CB THR A 24 -4.493 -6.134 11.627 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.501 -7.027 11.108 1.00 60.50 O ATOM 345 CG2 THR A 24 -5.539 -6.924 12.400 1.00 2.22 C ATOM 0 H THR A 24 -3.195 -5.115 9.738 1.00 35.23 H new ATOM 0 HA THR A 24 -5.894 -5.969 9.994 1.00 52.02 H new ATOM 0 HB THR A 24 -4.022 -5.423 12.306 1.00 24.44 H new ATOM 0 HG1 THR A 24 -3.091 -7.525 11.846 1.00 60.50 H new ATOM 0 HG21 THR A 24 -5.056 -7.474 13.207 1.00 2.22 H new ATOM 0 HG22 THR A 24 -6.277 -6.239 12.818 1.00 2.22 H new ATOM 0 HG23 THR A 24 -6.035 -7.625 11.729 1.00 2.22 H new ATOM 353 N LEU A 25 -5.267 -2.933 10.713 1.00 73.44 N ATOM 354 CA LEU A 25 -5.813 -1.668 11.191 1.00 11.53 C ATOM 355 C LEU A 25 -5.750 -1.588 12.713 1.00 74.14 C ATOM 356 O LEU A 25 -5.626 -2.597 13.408 1.00 21.24 O ATOM 357 CB LEU A 25 -7.259 -1.503 10.720 1.00 35.20 C ATOM 358 CG LEU A 25 -7.458 -0.695 9.438 1.00 34.14 C ATOM 359 CD1 LEU A 25 -8.066 -1.565 8.348 1.00 23.31 C ATOM 360 CD2 LEU A 25 -8.336 0.520 9.704 1.00 13.33 C ATOM 0 H LEU A 25 -4.447 -2.839 10.114 1.00 73.44 H new ATOM 0 HA LEU A 25 -5.208 -0.861 10.778 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.687 -2.494 10.571 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -7.828 -1.027 11.518 1.00 35.20 H new ATOM 0 HG LEU A 25 -6.483 -0.347 9.096 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -8.201 -0.973 7.443 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -7.401 -2.403 8.138 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -9.032 -1.943 8.681 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -8.467 1.084 8.780 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -9.309 0.193 10.070 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -7.862 1.155 10.452 1.00 13.33 H new ATOM 372 N PRO A 26 -5.838 -0.360 13.246 1.00 73.52 N ATOM 373 CA PRO A 26 -5.797 -0.120 14.692 1.00 3.22 C ATOM 374 C PRO A 26 -7.049 -0.625 15.400 1.00 5.35 C ATOM 375 O PRO A 26 -8.053 -0.961 14.772 1.00 41.33 O ATOM 376 CB PRO A 26 -5.701 1.404 14.795 1.00 25.40 C ATOM 377 CG PRO A 26 -6.313 1.908 13.533 1.00 11.45 C ATOM 378 CD PRO A 26 -5.987 0.887 12.479 1.00 24.41 C ATOM 0 HA PRO A 26 -4.970 -0.646 15.169 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -6.234 1.776 15.670 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -4.665 1.730 14.891 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.391 2.026 13.642 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -5.911 2.886 13.267 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -6.781 0.809 11.736 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.072 1.141 11.943 1.00 24.41 H new ATOM 386 N PRO A 27 -6.991 -0.679 16.739 1.00 30.52 N ATOM 387 CA PRO A 27 -8.113 -1.141 17.561 1.00 3.15 C ATOM 388 C PRO A 27 -9.280 -0.159 17.554 1.00 53.11 C ATOM 389 O PRO A 27 -9.168 0.950 17.029 1.00 12.54 O ATOM 390 CB PRO A 27 -7.508 -1.241 18.964 1.00 62.32 C ATOM 391 CG PRO A 27 -6.371 -0.278 18.955 1.00 12.35 C ATOM 392 CD PRO A 27 -5.826 -0.293 17.553 1.00 13.31 C ATOM 0 HA PRO A 27 -8.528 -2.079 17.193 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -8.239 -0.983 19.730 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -7.167 -2.254 19.177 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -6.704 0.722 19.233 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -5.606 -0.571 19.674 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -5.438 0.683 17.262 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -5.008 -1.006 17.447 1.00 13.31 H new ATOM 400 N LEU A 28 -10.399 -0.573 18.138 1.00 52.22 N ATOM 401 CA LEU A 28 -11.588 0.271 18.199 1.00 63.02 C ATOM 402 C LEU A 28 -11.736 0.903 19.580 1.00 11.23 C ATOM 403 O LEU A 28 -12.829 1.314 19.973 1.00 22.14 O ATOM 404 CB LEU A 28 -12.836 -0.547 17.863 1.00 52.01 C ATOM 405 CG LEU A 28 -13.189 -0.653 16.380 1.00 52.11 C ATOM 406 CD1 LEU A 28 -11.986 -1.122 15.577 1.00 54.41 C ATOM 407 CD2 LEU A 28 -14.367 -1.595 16.178 1.00 1.33 C ATOM 0 H LEU A 28 -10.508 -1.488 18.576 1.00 52.22 H new ATOM 0 HA LEU A 28 -11.476 1.069 17.465 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -12.703 -1.554 18.257 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -13.685 -0.109 18.388 1.00 52.01 H new ATOM 0 HG LEU A 28 -13.475 0.336 16.023 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -12.257 -1.192 14.523 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -11.169 -0.410 15.696 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -11.669 -2.101 15.935 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -14.604 -1.658 15.116 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -14.109 -2.586 16.552 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -15.233 -1.217 16.721 1.00 1.33 H new ATOM 419 N THR A 29 -10.629 0.981 20.312 1.00 54.15 N ATOM 420 CA THR A 29 -10.635 1.564 21.647 1.00 42.35 C ATOM 421 C THR A 29 -10.538 3.084 21.584 1.00 42.22 C ATOM 422 O THR A 29 -10.963 3.782 22.504 1.00 4.55 O ATOM 423 CB THR A 29 -9.475 1.022 22.503 1.00 35.23 C ATOM 424 OG1 THR A 29 -9.399 -0.403 22.379 1.00 34.35 O ATOM 425 CG2 THR A 29 -9.657 1.400 23.965 1.00 54.42 C ATOM 0 H THR A 29 -9.716 0.647 20.002 1.00 54.15 H new ATOM 0 HA THR A 29 -11.581 1.282 22.110 1.00 42.35 H new ATOM 0 HB THR A 29 -8.548 1.468 22.142 1.00 35.23 H new ATOM 0 HG1 THR A 29 -8.658 -0.740 22.925 1.00 34.35 H new ATOM 0 HG21 THR A 29 -8.825 1.006 24.549 1.00 54.42 H new ATOM 0 HG22 THR A 29 -9.684 2.486 24.059 1.00 54.42 H new ATOM 0 HG23 THR A 29 -10.592 0.980 24.336 1.00 54.42 H new ATOM 433 N GLY A 30 -9.976 3.592 20.492 1.00 5.11 N ATOM 434 CA GLY A 30 -9.834 5.027 20.329 1.00 14.12 C ATOM 435 C GLY A 30 -10.709 5.574 19.219 1.00 72.32 C ATOM 436 O GLY A 30 -11.027 6.763 19.198 1.00 71.11 O ATOM 0 H GLY A 30 -9.616 3.035 19.717 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -10.088 5.523 21.266 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -8.792 5.264 20.116 1.00 14.12 H new ATOM 440 N GLY A 31 -11.100 4.705 18.292 1.00 25.30 N ATOM 441 CA GLY A 31 -11.939 5.127 17.186 1.00 65.12 C ATOM 442 C GLY A 31 -13.264 5.701 17.649 1.00 75.03 C ATOM 443 O GLY A 31 -13.875 6.511 16.952 1.00 24.12 O ATOM 0 H GLY A 31 -10.851 3.716 18.287 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -11.409 5.875 16.597 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -12.124 4.277 16.530 1.00 65.12 H new ATOM 447 N HIS A 32 -13.709 5.280 18.829 1.00 15.21 N ATOM 448 CA HIS A 32 -14.971 5.757 19.384 1.00 61.41 C ATOM 449 C HIS A 32 -14.753 6.412 20.745 1.00 51.14 C ATOM 450 O HIS A 32 -14.312 5.763 21.693 1.00 20.32 O ATOM 451 CB HIS A 32 -15.964 4.603 19.514 1.00 71.20 C ATOM 452 CG HIS A 32 -17.395 5.045 19.553 1.00 34.13 C ATOM 453 ND1 HIS A 32 -18.179 5.159 18.425 1.00 74.11 N ATOM 454 CD2 HIS A 32 -18.183 5.400 20.595 1.00 35.11 C ATOM 455 CE1 HIS A 32 -19.387 5.567 18.770 1.00 12.22 C ATOM 456 NE2 HIS A 32 -19.416 5.720 20.081 1.00 11.43 N ATOM 0 H HIS A 32 -13.215 4.610 19.419 1.00 15.21 H new ATOM 0 HA HIS A 32 -15.380 6.503 18.703 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -15.826 3.920 18.676 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -15.741 4.043 20.422 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -17.896 5.427 21.636 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -20.211 5.745 18.095 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -20.223 6.026 20.624 1.00 11.43 H new ATOM 464 N ALA A 33 -15.064 7.701 20.833 1.00 32.43 N ATOM 465 CA ALA A 33 -14.903 8.443 22.077 1.00 33.44 C ATOM 466 C ALA A 33 -16.227 8.553 22.826 1.00 13.02 C ATOM 467 O ALA A 33 -16.280 9.079 23.938 1.00 74.44 O ATOM 468 CB ALA A 33 -14.336 9.827 21.797 1.00 33.01 C ATOM 0 H ALA A 33 -15.429 8.253 20.057 1.00 32.43 H new ATOM 0 HA ALA A 33 -14.203 7.897 22.709 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -14.221 10.370 22.735 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -13.365 9.731 21.312 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -15.016 10.373 21.143 1.00 33.01 H new TER 474 ALA A 33