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+ 158:sc=-0.00288 (180deg=-0.0603) USER MOD Single : A 5 ASN : amide:sc= -0.536 X(o=-0.54,f=-0.82!) 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= 0.00539 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= -0.374 X(o=-0.37,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.493 -0.821 -0.293 1.00 62.34 N ATOM 2 CA GLY A 1 2.299 -0.743 -1.497 1.00 74.25 C ATOM 3 C GLY A 1 2.290 0.643 -2.111 1.00 11.45 C ATOM 4 O GLY A 1 1.663 0.867 -3.147 1.00 74.31 O ATOM 0 H2 GLY A 1 1.222 -1.810 -0.120 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.325 -1.027 -1.263 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.928 -1.463 -2.227 1.00 74.25 H new ATOM 8 N VAL A 2 2.985 1.577 -1.470 1.00 3.20 N ATOM 9 CA VAL A 2 3.054 2.949 -1.959 1.00 22.34 C ATOM 10 C VAL A 2 4.339 3.631 -1.503 1.00 42.34 C ATOM 11 O VAL A 2 5.027 4.278 -2.295 1.00 30.45 O ATOM 12 CB VAL A 2 1.848 3.778 -1.479 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.600 3.411 -2.267 1.00 34.40 C ATOM 14 CG2 VAL A 2 1.625 3.578 0.013 1.00 0.11 C ATOM 0 H VAL A 2 3.508 1.409 -0.611 1.00 3.20 H new ATOM 0 HA VAL A 2 3.040 2.898 -3.048 1.00 22.34 H new ATOM 0 HB VAL A 2 2.061 4.833 -1.653 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -0.242 4.007 -1.914 1.00 34.40 H new ATOM 0 HG12 VAL A 2 0.767 3.610 -3.326 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.379 2.353 -2.127 1.00 34.40 H new ATOM 0 HG21 VAL A 2 0.769 4.171 0.336 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.433 2.524 0.214 1.00 0.11 H new ATOM 0 HG23 VAL A 2 2.513 3.896 0.559 1.00 0.11 H new ATOM 24 N LEU A 3 4.659 3.482 -0.222 1.00 3.24 N ATOM 25 CA LEU A 3 5.863 4.083 0.341 1.00 4.33 C ATOM 26 C LEU A 3 5.988 3.763 1.827 1.00 31.14 C ATOM 27 O LEU A 3 4.996 3.751 2.555 1.00 61.12 O ATOM 28 CB LEU A 3 5.845 5.598 0.133 1.00 32.30 C ATOM 29 CG LEU A 3 6.838 6.402 0.974 1.00 12.33 C ATOM 30 CD1 LEU A 3 8.259 5.918 0.731 1.00 51.20 C ATOM 31 CD2 LEU A 3 6.718 7.888 0.665 1.00 22.20 C ATOM 0 H LEU A 3 4.101 2.950 0.446 1.00 3.24 H new ATOM 0 HA LEU A 3 6.725 3.662 -0.176 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.041 5.803 -0.919 1.00 32.30 H new ATOM 0 HB3 LEU A 3 4.840 5.962 0.346 1.00 32.30 H new ATOM 0 HG LEU A 3 6.600 6.250 2.027 1.00 12.33 H new ATOM 0 HD11 LEU A 3 8.951 6.502 1.338 1.00 51.20 H new ATOM 0 HD12 LEU A 3 8.336 4.865 1.003 1.00 51.20 H new ATOM 0 HD13 LEU A 3 8.509 6.039 -0.323 1.00 51.20 H new ATOM 0 HD21 LEU A 3 7.432 8.445 1.272 1.00 22.20 H new ATOM 0 HD22 LEU A 3 6.929 8.058 -0.391 1.00 22.20 H new ATOM 0 HD23 LEU A 3 5.707 8.226 0.892 1.00 22.20 H new ATOM 43 N GLY A 4 7.214 3.505 2.271 1.00 61.02 N ATOM 44 CA GLY A 4 7.447 3.191 3.668 1.00 4.32 C ATOM 45 C GLY A 4 8.634 2.269 3.866 1.00 61.44 C ATOM 46 O GLY A 4 9.732 2.549 3.387 1.00 63.24 O ATOM 0 H GLY A 4 8.051 3.508 1.687 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.613 4.115 4.222 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.555 2.724 4.086 1.00 4.32 H new ATOM 50 N ASN A 5 8.413 1.167 4.575 1.00 14.04 N ATOM 51 CA ASN A 5 9.475 0.202 4.837 1.00 32.54 C ATOM 52 C ASN A 5 8.936 -1.225 4.790 1.00 3.12 C ATOM 53 O ASN A 5 9.413 -2.054 4.015 1.00 64.31 O ATOM 54 CB ASN A 5 10.114 0.473 6.200 1.00 63.13 C ATOM 55 CG ASN A 5 11.335 1.367 6.098 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.637 1.905 5.033 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.044 1.530 7.210 1.00 5.14 N ATOM 0 H ASN A 5 7.509 0.920 4.978 1.00 14.04 H new ATOM 0 HA ASN A 5 10.232 0.312 4.060 1.00 32.54 H new ATOM 0 HB2 ASN A 5 9.379 0.939 6.857 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.397 -0.474 6.660 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.876 2.121 7.203 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.757 1.065 8.071 1.00 5.14 H new ATOM 64 N ASP A 6 7.941 -1.503 5.624 1.00 35.02 N ATOM 65 CA ASP A 6 7.336 -2.829 5.678 1.00 35.45 C ATOM 66 C ASP A 6 6.734 -3.206 4.328 1.00 42.10 C ATOM 67 O ASP A 6 6.956 -2.526 3.326 1.00 34.45 O ATOM 68 CB ASP A 6 6.258 -2.878 6.762 1.00 42.25 C ATOM 69 CG ASP A 6 6.223 -4.211 7.483 1.00 51.25 C ATOM 70 OD1 ASP A 6 7.243 -4.578 8.103 1.00 73.53 O ATOM 71 OD2 ASP A 6 5.175 -4.887 7.428 1.00 43.20 O1- ATOM 0 H ASP A 6 7.536 -0.828 6.272 1.00 35.02 H new ATOM 0 HA ASP A 6 8.118 -3.548 5.922 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.437 -2.082 7.485 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.284 -2.686 6.311 1.00 42.25 H new ATOM 76 N ALA A 7 5.973 -4.296 4.308 1.00 75.22 N ATOM 77 CA ALA A 7 5.339 -4.763 3.082 1.00 14.22 C ATOM 78 C ALA A 7 3.830 -4.890 3.258 1.00 42.45 C ATOM 79 O ALA A 7 3.355 -5.703 4.050 1.00 44.53 O ATOM 80 CB ALA A 7 5.936 -6.095 2.653 1.00 62.52 C ATOM 0 H ALA A 7 5.781 -4.872 5.128 1.00 75.22 H new ATOM 0 HA ALA A 7 5.527 -4.025 2.302 1.00 14.22 H new ATOM 0 HB1 ALA A 7 5.453 -6.432 1.736 1.00 62.52 H new ATOM 0 HB2 ALA A 7 7.005 -5.975 2.477 1.00 62.52 H new ATOM 0 HB3 ALA A 7 5.779 -6.834 3.438 1.00 62.52 H new ATOM 86 N GLU A 8 3.081 -4.080 2.516 1.00 11.14 N ATOM 87 CA GLU A 8 1.625 -4.103 2.592 1.00 75.51 C ATOM 88 C GLU A 8 1.065 -5.361 1.936 1.00 42.04 C ATOM 89 O GLU A 8 -0.082 -5.738 2.170 1.00 2.14 O ATOM 90 CB GLU A 8 1.038 -2.859 1.921 1.00 13.23 C ATOM 91 CG GLU A 8 0.845 -3.011 0.422 1.00 32.11 C ATOM 92 CD GLU A 8 0.231 -1.780 -0.215 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.242 -1.879 -1.366 1.00 41.33 O ATOM 0 H GLU A 8 3.458 -3.400 1.856 1.00 11.14 H new ATOM 0 HA GLU A 8 1.342 -4.107 3.645 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.077 -2.627 2.381 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.695 -2.010 2.110 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.808 -3.215 -0.046 1.00 32.11 H new ATOM 0 HG3 GLU A 8 0.207 -3.873 0.227 1.00 32.11 H new ATOM 100 N GLY A 9 1.884 -6.007 1.112 1.00 41.22 N ATOM 101 CA GLY A 9 1.454 -7.215 0.433 1.00 65.24 C ATOM 102 C GLY A 9 2.153 -7.414 -0.897 1.00 63.20 C ATOM 103 O GLY A 9 2.153 -8.516 -1.446 1.00 4.01 O ATOM 0 H GLY A 9 2.839 -5.715 0.902 1.00 41.22 H new ATOM 0 HA2 GLY A 9 1.647 -8.076 1.073 1.00 65.24 H new ATOM 0 HA3 GLY A 9 0.377 -7.173 0.271 1.00 65.24 H new ATOM 107 N ILE A 10 2.749 -6.346 -1.415 1.00 24.13 N ATOM 108 CA ILE A 10 3.455 -6.409 -2.689 1.00 13.42 C ATOM 109 C ILE A 10 4.918 -6.788 -2.489 1.00 15.31 C ATOM 110 O ILE A 10 5.446 -6.709 -1.379 1.00 52.41 O ATOM 111 CB ILE A 10 3.382 -5.066 -3.440 1.00 34.13 C ATOM 112 CG1 ILE A 10 2.049 -4.370 -3.156 1.00 0.23 C ATOM 113 CG2 ILE A 10 3.563 -5.285 -4.935 1.00 73.34 C ATOM 114 CD1 ILE A 10 0.842 -5.210 -3.507 1.00 3.24 C ATOM 0 H ILE A 10 2.757 -5.427 -0.973 1.00 24.13 H new ATOM 0 HA ILE A 10 2.962 -7.177 -3.285 1.00 13.42 H new ATOM 0 HB ILE A 10 4.189 -4.424 -3.086 1.00 34.13 H new ATOM 0 HG12 ILE A 10 2.004 -4.107 -2.099 1.00 0.23 H new ATOM 0 HG13 ILE A 10 2.008 -3.437 -3.718 1.00 0.23 H new ATOM 0 HG21 ILE A 10 3.509 -4.327 -5.452 1.00 73.34 H new ATOM 0 HG22 ILE A 10 4.534 -5.743 -5.121 1.00 73.34 H new ATOM 0 HG23 ILE A 10 2.775 -5.942 -5.305 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -0.067 -4.654 -3.279 1.00 3.24 H new ATOM 0 HD12 ILE A 10 0.863 -5.451 -4.570 1.00 3.24 H new ATOM 0 HD13 ILE A 10 0.858 -6.132 -2.925 1.00 3.24 H new ATOM 126 N THR A 11 5.571 -7.199 -3.572 1.00 22.22 N ATOM 127 CA THR A 11 6.974 -7.590 -3.517 1.00 42.12 C ATOM 128 C THR A 11 7.884 -6.429 -3.901 1.00 5.54 C ATOM 129 O THR A 11 9.086 -6.454 -3.636 1.00 30.15 O ATOM 130 CB THR A 11 7.262 -8.783 -4.447 1.00 52.23 C ATOM 131 OG1 THR A 11 6.281 -9.807 -4.248 1.00 51.32 O ATOM 132 CG2 THR A 11 8.651 -9.347 -4.189 1.00 24.35 C ATOM 0 H THR A 11 5.150 -7.270 -4.498 1.00 22.22 H new ATOM 0 HA THR A 11 7.180 -7.884 -2.488 1.00 42.12 H new ATOM 0 HB THR A 11 7.216 -8.432 -5.478 1.00 52.23 H new ATOM 0 HG1 THR A 11 6.470 -10.561 -4.844 1.00 51.32 H new ATOM 0 HG21 THR A 11 8.832 -10.189 -4.858 1.00 24.35 H new ATOM 0 HG22 THR A 11 9.397 -8.573 -4.370 1.00 24.35 H new ATOM 0 HG23 THR A 11 8.721 -9.684 -3.155 1.00 24.35 H new ATOM 140 N LEU A 12 7.303 -5.411 -4.527 1.00 42.33 N ATOM 141 CA LEU A 12 8.062 -4.238 -4.948 1.00 52.12 C ATOM 142 C LEU A 12 8.879 -3.674 -3.791 1.00 23.43 C ATOM 143 O LEU A 12 8.692 -4.063 -2.637 1.00 15.54 O ATOM 144 CB LEU A 12 7.119 -3.164 -5.493 1.00 32.55 C ATOM 145 CG LEU A 12 6.240 -3.579 -6.673 1.00 74.22 C ATOM 146 CD1 LEU A 12 4.937 -2.795 -6.670 1.00 72.55 C ATOM 147 CD2 LEU A 12 6.981 -3.378 -7.987 1.00 74.22 C ATOM 0 H LEU A 12 6.309 -5.374 -4.754 1.00 42.33 H new ATOM 0 HA LEU A 12 8.748 -4.544 -5.737 1.00 52.12 H new ATOM 0 HB2 LEU A 12 6.471 -2.832 -4.682 1.00 32.55 H new ATOM 0 HB3 LEU A 12 7.716 -2.304 -5.796 1.00 32.55 H new ATOM 0 HG LEU A 12 6.004 -4.638 -6.570 1.00 74.22 H new ATOM 0 HD11 LEU A 12 4.325 -3.104 -7.517 1.00 72.55 H new ATOM 0 HD12 LEU A 12 4.398 -2.989 -5.743 1.00 72.55 H new ATOM 0 HD13 LEU A 12 5.153 -1.730 -6.748 1.00 72.55 H new ATOM 0 HD21 LEU A 12 6.340 -3.679 -8.816 1.00 74.22 H new ATOM 0 HD22 LEU A 12 7.248 -2.327 -8.097 1.00 74.22 H new ATOM 0 HD23 LEU A 12 7.887 -3.984 -7.990 1.00 74.22 H new ATOM 159 N LEU A 13 9.785 -2.754 -4.106 1.00 42.53 N ATOM 160 CA LEU A 13 10.630 -2.134 -3.091 1.00 43.11 C ATOM 161 C LEU A 13 9.828 -1.157 -2.237 1.00 14.51 C ATOM 162 O LEU A 13 9.725 -1.299 -1.019 1.00 22.33 O ATOM 163 CB LEU A 13 11.803 -1.408 -3.751 1.00 5.32 C ATOM 164 CG LEU A 13 12.318 -0.165 -3.024 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.754 -0.517 -1.610 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.467 0.467 -3.797 1.00 3.10 C ATOM 0 H LEU A 13 9.953 -2.421 -5.055 1.00 42.53 H new ATOM 0 HA LEU A 13 11.016 -2.922 -2.444 1.00 43.11 H new ATOM 0 HB2 LEU A 13 12.629 -2.112 -3.854 1.00 5.32 H new ATOM 0 HB3 LEU A 13 11.504 -1.118 -4.758 1.00 5.32 H new ATOM 0 HG LEU A 13 11.506 0.560 -2.962 1.00 14.01 H new ATOM 0 HD11 LEU A 13 13.118 0.379 -1.108 1.00 73.32 H new ATOM 0 HD12 LEU A 13 11.906 -0.924 -1.058 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.551 -1.259 -1.649 1.00 73.32 H new ATOM 0 HD21 LEU A 13 13.821 1.350 -3.265 1.00 3.10 H new ATOM 0 HD22 LEU A 13 14.282 -0.251 -3.890 1.00 3.10 H new ATOM 0 HD23 LEU A 13 13.122 0.755 -4.790 1.00 3.10 H new ATOM 178 N PRO A 14 9.243 -0.142 -2.891 1.00 44.14 N ATOM 179 CA PRO A 14 8.437 0.877 -2.212 1.00 1.44 C ATOM 180 C PRO A 14 7.115 0.320 -1.693 1.00 24.23 C ATOM 181 O PRO A 14 6.135 0.227 -2.433 1.00 42.45 O ATOM 182 CB PRO A 14 8.186 1.918 -3.305 1.00 53.41 C ATOM 183 CG PRO A 14 8.293 1.159 -4.583 1.00 61.43 C ATOM 184 CD PRO A 14 9.322 0.089 -4.343 1.00 25.12 C ATOM 0 HA PRO A 14 8.942 1.276 -1.332 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.203 2.376 -3.198 1.00 53.41 H new ATOM 0 HB3 PRO A 14 8.919 2.723 -3.260 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.333 0.723 -4.859 1.00 61.43 H new ATOM 0 HG3 PRO A 14 8.593 1.813 -5.402 1.00 61.43 H new ATOM 0 HD2 PRO A 14 9.098 -0.817 -4.907 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.318 0.414 -4.644 1.00 25.12 H new ATOM 192 N LEU A 15 7.095 -0.049 -0.417 1.00 25.00 N ATOM 193 CA LEU A 15 5.892 -0.597 0.202 1.00 63.21 C ATOM 194 C LEU A 15 5.480 0.228 1.416 1.00 33.43 C ATOM 195 O LEU A 15 6.281 0.983 1.968 1.00 14.01 O ATOM 196 CB LEU A 15 6.125 -2.052 0.614 1.00 13.14 C ATOM 197 CG LEU A 15 5.810 -3.108 -0.445 1.00 53.31 C ATOM 198 CD1 LEU A 15 4.314 -3.375 -0.505 1.00 63.42 C ATOM 199 CD2 LEU A 15 6.331 -2.670 -1.806 1.00 12.54 C ATOM 0 H LEU A 15 7.897 0.021 0.209 1.00 25.00 H new ATOM 0 HA LEU A 15 5.086 -0.558 -0.530 1.00 63.21 H new ATOM 0 HB2 LEU A 15 7.168 -2.162 0.909 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.520 -2.260 1.497 1.00 13.14 H new ATOM 0 HG LEU A 15 6.312 -4.035 -0.167 1.00 53.31 H new ATOM 0 HD11 LEU A 15 4.109 -4.129 -1.265 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.969 -3.734 0.465 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.790 -2.454 -0.758 1.00 63.42 H new ATOM 0 HD21 LEU A 15 6.098 -3.434 -2.548 1.00 12.54 H new ATOM 0 HD22 LEU A 15 5.858 -1.730 -2.092 1.00 12.54 H new ATOM 0 HD23 LEU A 15 7.411 -2.532 -1.755 1.00 12.54 H new ATOM 211 N CYS A 16 4.226 0.078 1.829 1.00 61.13 N ATOM 212 CA CYS A 16 3.707 0.808 2.980 1.00 24.35 C ATOM 213 C CYS A 16 4.577 0.572 4.211 1.00 71.34 C ATOM 214 O CYS A 16 5.467 -0.278 4.202 1.00 1.25 O ATOM 215 CB CYS A 16 2.266 0.384 3.271 1.00 2.42 C ATOM 216 SG CYS A 16 1.204 1.732 3.884 1.00 15.21 S ATOM 0 H CYS A 16 3.550 -0.543 1.384 1.00 61.13 H new ATOM 0 HA CYS A 16 3.725 1.872 2.743 1.00 24.35 H new ATOM 0 HB2 CYS A 16 1.828 -0.024 2.360 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.277 -0.419 4.007 1.00 2.42 H new ATOM 221 N PHE A 17 4.311 1.329 5.270 1.00 24.31 N ATOM 222 CA PHE A 17 5.069 1.204 6.510 1.00 63.23 C ATOM 223 C PHE A 17 4.519 0.071 7.371 1.00 60.43 C ATOM 224 O PHE A 17 3.483 -0.515 7.059 1.00 41.01 O ATOM 225 CB PHE A 17 5.032 2.519 7.291 1.00 2.55 C ATOM 226 CG PHE A 17 6.204 3.416 7.013 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.500 2.956 7.181 1.00 45.30 C ATOM 228 CD2 PHE A 17 6.009 4.718 6.582 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.581 3.779 6.926 1.00 71.32 C ATOM 230 CE2 PHE A 17 7.086 5.545 6.325 1.00 71.33 C ATOM 231 CZ PHE A 17 8.373 5.076 6.498 1.00 34.13 C ATOM 0 H PHE A 17 3.576 2.036 5.295 1.00 24.31 H new ATOM 0 HA PHE A 17 6.103 0.972 6.253 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.112 3.051 7.048 1.00 2.55 H new ATOM 0 HB3 PHE A 17 4.999 2.298 8.358 1.00 2.55 H new ATOM 0 HD1 PHE A 17 7.668 1.943 7.515 1.00 45.30 H new ATOM 0 HD2 PHE A 17 5.005 5.091 6.445 1.00 20.24 H new ATOM 0 HE1 PHE A 17 9.586 3.409 7.061 1.00 71.32 H new ATOM 0 HE2 PHE A 17 6.921 6.558 5.989 1.00 71.33 H new ATOM 0 HZ PHE A 17 9.215 5.722 6.299 1.00 34.13 H new ATOM 241 N LYS A 18 5.222 -0.233 8.457 1.00 1.21 N ATOM 242 CA LYS A 18 4.805 -1.294 9.366 1.00 62.13 C ATOM 243 C LYS A 18 3.530 -0.907 10.107 1.00 15.42 C ATOM 244 O LYS A 18 2.503 -1.582 10.020 1.00 3.42 O ATOM 245 CB LYS A 18 5.919 -1.599 10.371 1.00 0.31 C ATOM 246 CG LYS A 18 5.407 -2.067 11.722 1.00 31.53 C ATOM 247 CD LYS A 18 6.521 -2.668 12.563 1.00 52.31 C ATOM 248 CE LYS A 18 6.657 -4.163 12.323 1.00 61.14 C ATOM 249 NZ LYS A 18 7.804 -4.744 13.074 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.083 0.241 8.729 1.00 1.21 H new ATOM 0 HA LYS A 18 4.603 -2.187 8.774 1.00 62.13 H new ATOM 0 HB2 LYS A 18 6.573 -2.365 9.954 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.525 -0.704 10.512 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.961 -1.227 12.254 1.00 31.53 H new ATOM 0 HG3 LYS A 18 4.620 -2.807 11.577 1.00 31.53 H new ATOM 0 HD2 LYS A 18 7.463 -2.174 12.327 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.320 -2.485 13.619 1.00 52.31 H new ATOM 0 HE2 LYS A 18 5.736 -4.664 12.622 1.00 61.14 H new ATOM 0 HE3 LYS A 18 6.789 -4.349 11.257 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 7.862 -5.765 12.884 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 8.686 -4.284 12.771 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 7.666 -4.589 14.093 1.00 1.02 H new ATOM 263 N PRO A 19 3.592 0.205 10.854 1.00 32.10 N ATOM 264 CA PRO A 19 2.450 0.708 11.622 1.00 3.04 C ATOM 265 C PRO A 19 1.343 1.254 10.727 1.00 51.54 C ATOM 266 O PRO A 19 0.203 1.417 11.162 1.00 31.43 O ATOM 267 CB PRO A 19 3.057 1.832 12.466 1.00 72.15 C ATOM 268 CG PRO A 19 4.249 2.283 11.695 1.00 62.23 C ATOM 269 CD PRO A 19 4.783 1.059 11.004 1.00 70.32 C ATOM 0 HA PRO A 19 1.978 -0.079 12.210 1.00 3.04 H new ATOM 0 HB2 PRO A 19 2.347 2.647 12.610 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.338 1.475 13.457 1.00 72.15 H new ATOM 0 HG2 PRO A 19 3.978 3.052 10.972 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.000 2.717 12.356 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.226 1.304 10.039 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.557 0.569 11.595 1.00 70.32 H new ATOM 277 N ILE A 20 1.686 1.533 9.474 1.00 72.31 N ATOM 278 CA ILE A 20 0.720 2.059 8.517 1.00 33.31 C ATOM 279 C ILE A 20 0.122 0.941 7.669 1.00 13.21 C ATOM 280 O ILE A 20 0.759 -0.087 7.439 1.00 71.52 O ATOM 281 CB ILE A 20 1.362 3.106 7.587 1.00 73.31 C ATOM 282 CG1 ILE A 20 2.198 4.097 8.399 1.00 10.13 C ATOM 283 CG2 ILE A 20 0.290 3.836 6.792 1.00 33.12 C ATOM 284 CD1 ILE A 20 1.388 4.894 9.398 1.00 61.13 C ATOM 0 H ILE A 20 2.625 1.404 9.098 1.00 72.31 H new ATOM 0 HA ILE A 20 -0.071 2.536 9.096 1.00 33.31 H new ATOM 0 HB ILE A 20 2.021 2.593 6.886 1.00 73.31 H new ATOM 0 HG12 ILE A 20 2.979 3.552 8.929 1.00 10.13 H new ATOM 0 HG13 ILE A 20 2.696 4.785 7.716 1.00 10.13 H new ATOM 0 HG21 ILE A 20 0.759 4.572 6.140 1.00 33.12 H new ATOM 0 HG22 ILE A 20 -0.267 3.119 6.189 1.00 33.12 H new ATOM 0 HG23 ILE A 20 -0.391 4.340 7.477 1.00 33.12 H new ATOM 0 HD11 ILE A 20 2.045 5.576 9.938 1.00 61.13 H new ATOM 0 HD12 ILE A 20 0.624 5.466 8.873 1.00 61.13 H new ATOM 0 HD13 ILE A 20 0.911 4.215 10.104 1.00 61.13 H new ATOM 296 N CYS A 21 -1.105 1.150 7.206 1.00 45.53 N ATOM 297 CA CYS A 21 -1.791 0.162 6.382 1.00 4.24 C ATOM 298 C CYS A 21 -1.929 -1.164 7.125 1.00 2.02 C ATOM 299 O CYS A 21 -1.408 -2.190 6.687 1.00 61.32 O ATOM 300 CB CYS A 21 -1.033 -0.053 5.070 1.00 73.55 C ATOM 301 SG CYS A 21 -0.928 1.432 4.021 1.00 24.15 S ATOM 0 H CYS A 21 -1.646 1.996 7.387 1.00 45.53 H new ATOM 0 HA CYS A 21 -2.789 0.540 6.160 1.00 4.24 H new ATOM 0 HB2 CYS A 21 -0.024 -0.396 5.298 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -1.521 -0.849 4.507 1.00 73.55 H new ATOM 306 N ILE A 22 -2.634 -1.134 8.251 1.00 3.24 N ATOM 307 CA ILE A 22 -2.842 -2.332 9.053 1.00 15.53 C ATOM 308 C ILE A 22 -4.189 -2.977 8.741 1.00 20.44 C ATOM 309 O ILE A 22 -5.223 -2.312 8.678 1.00 73.33 O ATOM 310 CB ILE A 22 -2.773 -2.020 10.560 1.00 22.41 C ATOM 311 CG1 ILE A 22 -1.437 -1.359 10.905 1.00 4.40 C ATOM 312 CG2 ILE A 22 -2.966 -3.291 11.374 1.00 13.45 C ATOM 313 CD1 ILE A 22 -1.357 -0.866 12.333 1.00 41.44 C ATOM 0 H ILE A 22 -3.071 -0.293 8.628 1.00 3.24 H new ATOM 0 HA ILE A 22 -2.041 -3.026 8.796 1.00 15.53 H new ATOM 0 HB ILE A 22 -3.576 -1.327 10.809 1.00 22.41 H new ATOM 0 HG12 ILE A 22 -0.632 -2.073 10.730 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -1.271 -0.520 10.230 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -2.915 -3.054 12.437 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -3.939 -3.725 11.146 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -2.182 -4.006 11.124 1.00 13.45 H new ATOM 0 HD11 ILE A 22 -0.383 -0.409 12.506 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -2.140 -0.128 12.508 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -1.491 -1.705 13.016 1.00 41.44 H new ATOM 325 N PRO A 23 -4.178 -4.303 8.542 1.00 3.11 N ATOM 326 CA PRO A 23 -5.391 -5.067 8.235 1.00 22.31 C ATOM 327 C PRO A 23 -6.338 -5.155 9.427 1.00 64.35 C ATOM 328 O PRO A 23 -7.538 -4.911 9.299 1.00 64.41 O ATOM 329 CB PRO A 23 -4.854 -6.455 7.875 1.00 71.00 C ATOM 330 CG PRO A 23 -3.548 -6.552 8.585 1.00 71.35 C ATOM 331 CD PRO A 23 -2.981 -5.159 8.601 1.00 74.24 C ATOM 0 HA PRO A 23 -5.976 -4.602 7.441 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -5.539 -7.240 8.197 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -4.728 -6.564 6.798 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -3.682 -6.931 9.598 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -2.876 -7.241 8.074 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -2.398 -4.973 9.503 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -2.320 -4.984 7.752 1.00 74.24 H new ATOM 339 N THR A 24 -5.791 -5.505 10.587 1.00 35.23 N ATOM 340 CA THR A 24 -6.587 -5.625 11.802 1.00 52.02 C ATOM 341 C THR A 24 -7.198 -4.285 12.194 1.00 41.21 C ATOM 342 O THR A 24 -8.196 -4.233 12.914 1.00 51.11 O ATOM 343 CB THR A 24 -5.743 -6.155 12.976 1.00 24.44 C ATOM 344 OG1 THR A 24 -4.490 -5.464 13.030 1.00 60.50 O ATOM 345 CG2 THR A 24 -5.497 -7.650 12.835 1.00 2.22 C ATOM 0 H THR A 24 -4.800 -5.710 10.710 1.00 35.23 H new ATOM 0 HA THR A 24 -7.385 -6.336 11.588 1.00 52.02 H new ATOM 0 HB THR A 24 -6.295 -5.979 13.899 1.00 24.44 H new ATOM 0 HG1 THR A 24 -3.960 -5.806 13.780 1.00 60.50 H new ATOM 0 HG21 THR A 24 -4.899 -8.001 13.676 1.00 2.22 H new ATOM 0 HG22 THR A 24 -6.451 -8.176 12.824 1.00 2.22 H new ATOM 0 HG23 THR A 24 -4.964 -7.845 11.904 1.00 2.22 H new ATOM 353 N LEU A 25 -6.595 -3.203 11.716 1.00 73.44 N ATOM 354 CA LEU A 25 -7.081 -1.860 12.016 1.00 11.53 C ATOM 355 C LEU A 25 -7.040 -1.590 13.517 1.00 74.14 C ATOM 356 O LEU A 25 -7.003 -2.507 14.337 1.00 21.24 O ATOM 357 CB LEU A 25 -8.507 -1.684 11.493 1.00 35.20 C ATOM 358 CG LEU A 25 -8.639 -1.312 10.015 1.00 34.14 C ATOM 359 CD1 LEU A 25 -10.098 -1.336 9.587 1.00 23.31 C ATOM 360 CD2 LEU A 25 -8.027 0.057 9.754 1.00 13.33 C ATOM 0 H LEU A 25 -5.768 -3.229 11.119 1.00 73.44 H new ATOM 0 HA LEU A 25 -6.428 -1.143 11.518 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -9.052 -2.612 11.663 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -8.998 -0.913 12.086 1.00 35.20 H new ATOM 0 HG LEU A 25 -8.096 -2.050 9.424 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -10.172 -1.069 8.533 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -10.505 -2.336 9.738 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -10.664 -0.620 10.183 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -8.130 0.306 8.698 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -8.542 0.806 10.355 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -6.971 0.040 10.022 1.00 13.33 H new ATOM 372 N PRO A 26 -7.050 -0.300 13.886 1.00 73.52 N ATOM 373 CA PRO A 26 -7.018 0.121 15.290 1.00 3.22 C ATOM 374 C PRO A 26 -8.317 -0.199 16.021 1.00 5.35 C ATOM 375 O PRO A 26 -9.331 -0.543 15.414 1.00 41.33 O ATOM 376 CB PRO A 26 -6.814 1.636 15.201 1.00 25.40 C ATOM 377 CG PRO A 26 -7.364 2.014 13.869 1.00 11.45 C ATOM 378 CD PRO A 26 -7.094 0.846 12.962 1.00 24.41 C ATOM 0 HA PRO A 26 -6.241 -0.396 15.853 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.335 2.154 16.006 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.759 1.899 15.283 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -8.433 2.220 13.932 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.887 2.919 13.492 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.878 0.729 12.213 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -6.154 0.964 12.423 1.00 24.41 H new ATOM 386 N PRO A 27 -8.288 -0.085 17.357 1.00 30.52 N ATOM 387 CA PRO A 27 -9.456 -0.357 18.200 1.00 3.15 C ATOM 388 C PRO A 27 -10.548 0.694 18.035 1.00 53.11 C ATOM 389 O PRO A 27 -10.461 1.564 17.168 1.00 12.54 O ATOM 390 CB PRO A 27 -8.886 -0.318 19.620 1.00 62.32 C ATOM 391 CG PRO A 27 -7.682 0.554 19.521 1.00 12.35 C ATOM 392 CD PRO A 27 -7.114 0.320 18.148 1.00 13.31 C ATOM 0 HA PRO A 27 -9.932 -1.303 17.943 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.611 0.087 20.327 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.624 -1.317 19.969 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.947 1.602 19.661 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.954 0.303 20.293 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.650 1.221 17.746 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -6.348 -0.456 18.157 1.00 13.31 H new ATOM 400 N LEU A 28 -11.576 0.609 18.873 1.00 52.22 N ATOM 401 CA LEU A 28 -12.686 1.554 18.820 1.00 63.02 C ATOM 402 C LEU A 28 -13.021 2.079 20.213 1.00 11.23 C ATOM 403 O LEU A 28 -14.173 2.401 20.507 1.00 22.14 O ATOM 404 CB LEU A 28 -13.918 0.890 18.203 1.00 52.01 C ATOM 405 CG LEU A 28 -14.948 1.834 17.581 1.00 52.11 C ATOM 406 CD1 LEU A 28 -14.344 2.582 16.403 1.00 54.41 C ATOM 407 CD2 LEU A 28 -16.185 1.061 17.146 1.00 1.33 C ATOM 0 H LEU A 28 -11.664 -0.104 19.597 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.385 2.396 18.197 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.584 0.192 17.435 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -14.414 0.301 18.975 1.00 52.01 H new ATOM 0 HG LEU A 28 -15.245 2.564 18.334 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -15.092 3.249 15.973 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -13.489 3.166 16.743 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -14.018 1.868 15.647 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -16.907 1.748 16.706 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -15.904 0.309 16.409 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -16.631 0.571 18.012 1.00 1.33 H new ATOM 419 N THR A 29 -12.006 2.165 21.067 1.00 54.15 N ATOM 420 CA THR A 29 -12.192 2.652 22.428 1.00 42.35 C ATOM 421 C THR A 29 -11.288 3.846 22.713 1.00 42.22 C ATOM 422 O THR A 29 -10.315 3.736 23.458 1.00 4.55 O ATOM 423 CB THR A 29 -11.907 1.547 23.463 1.00 35.23 C ATOM 424 OG1 THR A 29 -10.786 0.761 23.044 1.00 34.35 O ATOM 425 CG2 THR A 29 -13.122 0.651 23.647 1.00 54.42 C ATOM 0 H THR A 29 -11.047 1.904 20.840 1.00 54.15 H new ATOM 0 HA THR A 29 -13.234 2.961 22.514 1.00 42.35 H new ATOM 0 HB THR A 29 -11.680 2.023 24.417 1.00 35.23 H new ATOM 0 HG1 THR A 29 -10.610 0.062 23.708 1.00 34.35 H new ATOM 0 HG21 THR A 29 -12.896 -0.121 24.382 1.00 54.42 H new ATOM 0 HG22 THR A 29 -13.965 1.248 23.995 1.00 54.42 H new ATOM 0 HG23 THR A 29 -13.377 0.183 22.696 1.00 54.42 H new ATOM 433 N GLY A 30 -11.617 4.987 22.116 1.00 5.11 N ATOM 434 CA GLY A 30 -10.825 6.186 22.319 1.00 14.12 C ATOM 435 C GLY A 30 -10.468 6.873 21.016 1.00 72.32 C ATOM 436 O GLY A 30 -10.207 8.075 20.991 1.00 71.11 O ATOM 0 H GLY A 30 -12.418 5.103 21.495 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -11.378 6.880 22.952 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -9.910 5.927 22.852 1.00 14.12 H new ATOM 440 N GLY A 31 -10.456 6.108 19.929 1.00 25.30 N ATOM 441 CA GLY A 31 -10.125 6.667 18.632 1.00 65.12 C ATOM 442 C GLY A 31 -11.285 7.422 18.013 1.00 75.03 C ATOM 443 O GLY A 31 -11.088 8.290 17.162 1.00 24.12 O ATOM 0 H GLY A 31 -10.670 5.111 19.924 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -9.273 7.338 18.736 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -9.819 5.864 17.961 1.00 65.12 H new ATOM 447 N HIS A 32 -12.500 7.091 18.440 1.00 15.21 N ATOM 448 CA HIS A 32 -13.697 7.744 17.922 1.00 61.41 C ATOM 449 C HIS A 32 -13.835 9.154 18.487 1.00 51.14 C ATOM 450 O HIS A 32 -14.444 10.025 17.866 1.00 20.32 O ATOM 451 CB HIS A 32 -14.940 6.921 18.263 1.00 71.20 C ATOM 452 CG HIS A 32 -15.083 6.631 19.725 1.00 34.13 C ATOM 453 ND1 HIS A 32 -14.650 5.457 20.305 1.00 74.11 N ATOM 454 CD2 HIS A 32 -15.615 7.370 20.726 1.00 35.11 C ATOM 455 CE1 HIS A 32 -14.910 5.487 21.600 1.00 12.22 C ATOM 456 NE2 HIS A 32 -15.495 6.637 21.881 1.00 11.43 N ATOM 0 H HIS A 32 -12.681 6.375 19.143 1.00 15.21 H new ATOM 0 HA HIS A 32 -13.603 7.814 16.838 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -15.825 7.455 17.919 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -14.903 5.979 17.716 1.00 71.20 H new ATOM 0 HD1 HIS A 32 -14.200 4.686 19.811 1.00 74.11 H new ATOM 0 HD2 HIS A 32 -16.052 8.353 20.634 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -14.683 4.704 22.308 1.00 12.22 H new ATOM 464 N ALA A 33 -13.265 9.372 19.668 1.00 32.43 N ATOM 465 CA ALA A 33 -13.323 10.676 20.315 1.00 33.44 C ATOM 466 C ALA A 33 -12.781 11.768 19.400 1.00 13.02 C ATOM 467 O ALA A 33 -11.829 11.547 18.650 1.00 74.44 O ATOM 468 CB ALA A 33 -12.550 10.650 21.625 1.00 33.01 C ATOM 0 H ALA A 33 -12.758 8.662 20.196 1.00 32.43 H new ATOM 0 HA ALA A 33 -14.368 10.902 20.527 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -12.602 11.631 22.098 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -12.985 9.904 22.290 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -11.508 10.397 21.428 1.00 33.01 H new TER 474 ALA A 33