USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 152 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU 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 16 CYS SG : rot 180:sc= 0.00224 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0 HG CYS A 16 0.005 1.277 4.099 1.00 15.21 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