USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 Single : A 1 GLY N :NH3+ 165:sc= 0.0093 (180deg=0.00153) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -140:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.0758! F(o=-1.9,f=-0.076!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.920 -7.679 -2.492 1.00 0.00 N ATOM 2 CA GLY A 1 -0.493 -7.669 -2.769 1.00 0.00 C ATOM 3 C GLY A 1 0.115 -6.299 -2.461 1.00 0.00 C ATOM 4 O GLY A 1 0.469 -5.554 -3.373 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.354 -8.513 -2.937 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.074 -7.716 -1.464 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.354 -6.816 -2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.003 -8.434 -2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.320 -7.921 -3.815 1.00 0.00 H new ATOM 7 N ALA A 2 0.217 -6.009 -1.172 1.00 0.00 N ATOM 8 CA ALA A 2 0.776 -4.742 -0.733 1.00 0.00 C ATOM 9 C ALA A 2 -0.046 -3.594 -1.323 1.00 0.00 C ATOM 10 O ALA A 2 -0.911 -3.817 -2.168 1.00 0.00 O ATOM 11 CB ALA A 2 2.251 -4.668 -1.133 1.00 0.00 C ATOM 0 H ALA A 2 -0.078 -6.630 -0.418 1.00 0.00 H new ATOM 0 HA ALA A 2 0.728 -4.658 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.670 -3.717 -0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.797 -5.487 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.339 -4.747 -2.217 1.00 0.00 H new ATOM 17 N TYR A 3 0.254 -2.392 -0.854 1.00 0.00 N ATOM 18 CA TYR A 3 -0.447 -1.209 -1.324 1.00 0.00 C ATOM 19 C TYR A 3 0.154 -0.702 -2.637 1.00 0.00 C ATOM 20 O TYR A 3 -0.521 -0.028 -3.413 1.00 0.00 O ATOM 21 CB TYR A 3 -0.252 -0.145 -0.243 1.00 0.00 C ATOM 22 CG TYR A 3 0.891 -0.447 0.728 1.00 0.00 C ATOM 23 CD1 TYR A 3 2.197 -0.195 0.357 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.618 -0.971 1.975 1.00 0.00 C ATOM 25 CE1 TYR A 3 3.273 -0.479 1.271 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.694 -1.256 2.889 1.00 0.00 C ATOM 27 CZ TYR A 3 2.968 -0.996 2.492 1.00 0.00 C ATOM 28 OH TYR A 3 3.984 -1.264 3.355 1.00 0.00 O ATOM 0 H TYR A 3 0.973 -2.212 -0.153 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.498 -1.432 -1.505 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.063 0.815 -0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.178 -0.042 0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.412 0.215 -0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.403 -1.168 2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.299 -0.286 0.994 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.493 -1.667 3.867 1.00 0.00 H new ATOM 0 HH TYR A 3 3.618 -1.628 4.188 1.00 0.00 H new ATOM 38 N THR A 4 1.417 -1.045 -2.844 1.00 0.00 N ATOM 39 CA THR A 4 2.116 -0.633 -4.049 1.00 0.00 C ATOM 40 C THR A 4 2.396 -1.842 -4.944 1.00 0.00 C ATOM 41 O THR A 4 2.073 -1.829 -6.131 1.00 0.00 O ATOM 42 CB THR A 4 3.382 0.117 -3.628 1.00 0.00 C ATOM 43 OG1 THR A 4 2.893 1.254 -2.923 1.00 0.00 O ATOM 44 CG2 THR A 4 4.133 0.712 -4.820 1.00 0.00 C ATOM 0 H THR A 4 1.974 -1.604 -2.197 1.00 0.00 H new ATOM 0 HA THR A 4 1.505 0.041 -4.649 1.00 0.00 H new ATOM 0 HB THR A 4 4.042 -0.560 -3.085 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.432 2.039 -3.154 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.023 1.233 -4.466 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.427 -0.087 -5.500 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.485 1.415 -5.344 1.00 0.00 H new ATOM 52 N GLY A 5 2.992 -2.860 -4.340 1.00 0.00 N ATOM 53 CA GLY A 5 3.319 -4.074 -5.067 1.00 0.00 C ATOM 54 C GLY A 5 4.827 -4.332 -5.054 1.00 0.00 C ATOM 55 O GLY A 5 5.275 -5.430 -5.383 1.00 0.00 O ATOM 0 H GLY A 5 3.257 -2.868 -3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.798 -4.921 -4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.970 -3.991 -6.096 1.00 0.00 H new ATOM 59 N LEU A 6 5.568 -3.303 -4.671 1.00 0.00 N ATOM 60 CA LEU A 6 7.016 -3.404 -4.611 1.00 0.00 C ATOM 61 C LEU A 6 7.404 -4.593 -3.729 1.00 0.00 C ATOM 62 O LEU A 6 8.084 -5.512 -4.183 1.00 0.00 O ATOM 63 CB LEU A 6 7.628 -2.077 -4.159 1.00 0.00 C ATOM 64 CG LEU A 6 9.078 -2.138 -3.673 1.00 0.00 C ATOM 65 CD1 LEU A 6 10.015 -2.578 -4.799 1.00 0.00 C ATOM 66 CD2 LEU A 6 9.506 -0.804 -3.058 1.00 0.00 C ATOM 0 H LEU A 6 5.192 -2.395 -4.399 1.00 0.00 H new ATOM 0 HA LEU A 6 7.426 -3.595 -5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.573 -1.373 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.013 -1.671 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 6 9.144 -2.890 -2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.039 -2.613 -4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.722 -3.567 -5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.952 -1.867 -5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.540 -0.874 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.421 -0.015 -3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.863 -0.571 -2.210 1.00 0.00 H new ATOM 78 N PRO A 7 6.942 -4.535 -2.451 1.00 0.00 N ATOM 79 CA PRO A 7 7.233 -5.595 -1.501 1.00 0.00 C ATOM 80 C PRO A 7 6.386 -6.836 -1.788 1.00 0.00 C ATOM 81 O PRO A 7 6.873 -7.961 -1.692 1.00 0.00 O ATOM 82 CB PRO A 7 6.955 -4.987 -0.136 1.00 0.00 C ATOM 83 CG PRO A 7 6.079 -3.772 -0.392 1.00 0.00 C ATOM 84 CD PRO A 7 6.134 -3.462 -1.879 1.00 0.00 C ATOM 0 HA PRO A 7 8.263 -5.945 -1.563 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.451 -5.702 0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.882 -4.702 0.361 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.053 -3.969 -0.081 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.430 -2.919 0.189 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.136 -3.441 -2.317 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.583 -2.486 -2.064 1.00 0.00 H new ATOM 92 N ASN A 8 5.131 -6.589 -2.134 1.00 0.00 N ATOM 93 CA ASN A 8 4.210 -7.672 -2.435 1.00 0.00 C ATOM 94 C ASN A 8 4.044 -8.553 -1.195 1.00 0.00 C ATOM 95 O ASN A 8 4.919 -9.357 -0.878 1.00 0.00 O ATOM 96 CB ASN A 8 4.744 -8.549 -3.569 1.00 0.00 C ATOM 97 CG ASN A 8 3.656 -9.487 -4.095 1.00 0.00 C ATOM 98 OD1 ASN A 8 3.631 -10.673 -3.809 1.00 0.00 O ATOM 99 ND2 ASN A 8 2.760 -8.892 -4.878 1.00 0.00 N ATOM 0 H ASN A 8 4.730 -5.654 -2.213 1.00 0.00 H new ATOM 0 HA ASN A 8 3.259 -7.233 -2.736 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.109 -7.919 -4.380 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.592 -9.134 -3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.994 -9.433 -5.279 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.839 -7.895 -5.077 1.00 0.00 H new ATOM 106 N LYS A 9 2.914 -8.373 -0.527 1.00 0.00 N ATOM 107 CA LYS A 9 2.621 -9.142 0.670 1.00 0.00 C ATOM 108 C LYS A 9 1.218 -9.741 0.557 1.00 0.00 C ATOM 109 O LYS A 9 1.055 -10.864 0.084 1.00 0.00 O ATOM 110 CB LYS A 9 2.824 -8.283 1.921 1.00 0.00 C ATOM 111 CG LYS A 9 4.310 -8.149 2.259 1.00 0.00 C ATOM 112 CD LYS A 9 4.530 -7.113 3.362 1.00 0.00 C ATOM 113 CE LYS A 9 5.996 -7.080 3.799 1.00 0.00 C ATOM 114 NZ LYS A 9 6.210 -6.028 4.818 1.00 0.00 N ATOM 0 H LYS A 9 2.190 -7.705 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 9 3.316 -9.976 0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.393 -7.295 1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.295 -8.729 2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.702 -9.114 2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.865 -7.859 1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.231 -6.127 3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.897 -7.348 4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.283 -8.050 4.204 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.635 -6.894 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.210 -6.019 5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.956 -5.102 4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.615 -6.223 5.648 1.00 0.00 H new ATOM 127 N LYS A 10 0.240 -8.963 0.998 1.00 0.00 N ATOM 128 CA LYS A 10 -1.144 -9.403 0.952 1.00 0.00 C ATOM 129 C LYS A 10 -2.046 -8.291 1.492 1.00 0.00 C ATOM 130 O LYS A 10 -2.845 -7.721 0.751 1.00 0.00 O ATOM 131 CB LYS A 10 -1.308 -10.737 1.684 1.00 0.00 C ATOM 132 CG LYS A 10 -1.780 -11.833 0.727 1.00 0.00 C ATOM 133 CD LYS A 10 -1.902 -13.176 1.449 1.00 0.00 C ATOM 134 CE LYS A 10 -2.398 -14.267 0.498 1.00 0.00 C ATOM 135 NZ LYS A 10 -2.500 -15.564 1.205 1.00 0.00 N ATOM 0 H LYS A 10 0.379 -8.031 1.389 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.449 -9.591 -0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.359 -11.027 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.026 -10.624 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.744 -11.557 0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.078 -11.924 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.934 -13.461 1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.590 -13.080 2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.371 -13.990 0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.715 -14.359 -0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.838 -16.293 0.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.565 -15.835 1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.169 -15.476 1.996 1.00 0.00 H new ATOM 148 N PRO A 11 -1.884 -8.009 2.812 1.00 0.00 N ATOM 149 CA PRO A 11 -2.674 -6.976 3.459 1.00 0.00 C ATOM 150 C PRO A 11 -2.182 -5.582 3.065 1.00 0.00 C ATOM 151 O PRO A 11 -0.999 -5.394 2.784 1.00 0.00 O ATOM 152 CB PRO A 11 -2.542 -7.254 4.948 1.00 0.00 C ATOM 153 CG PRO A 11 -1.317 -8.141 5.099 1.00 0.00 C ATOM 154 CD PRO A 11 -0.947 -8.664 3.720 1.00 0.00 C ATOM 0 HA PRO A 11 -3.721 -6.995 3.155 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.425 -6.327 5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.433 -7.750 5.333 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.489 -7.578 5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.526 -8.968 5.778 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.085 -8.420 3.468 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.040 -9.749 3.670 1.00 0.00 H new ATOM 162 N ASN A 12 -3.114 -4.640 3.058 1.00 0.00 N ATOM 163 CA ASN A 12 -2.790 -3.269 2.703 1.00 0.00 C ATOM 164 C ASN A 12 -4.003 -2.377 2.972 1.00 0.00 C ATOM 165 O ASN A 12 -4.902 -2.277 2.137 1.00 0.00 O ATOM 166 CB ASN A 12 -2.437 -3.153 1.219 1.00 0.00 C ATOM 167 CG ASN A 12 -3.392 -3.986 0.361 1.00 0.00 C ATOM 168 OD1 ASN A 12 -2.887 -5.151 -0.035 1.00 0.00 O flip ATOM 169 ND2 ASN A 12 -4.513 -3.597 0.078 1.00 0.00 N flip ATOM 0 H ASN A 12 -4.094 -4.800 3.293 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.934 -2.959 3.302 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.483 -2.108 0.911 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.412 -3.488 1.058 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.839 -2.691 0.415 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.125 -4.178 -0.496 1.00 0.00 H new ATOM 176 N VAL A 13 -3.990 -1.751 4.139 1.00 0.00 N ATOM 177 CA VAL A 13 -5.079 -0.870 4.528 1.00 0.00 C ATOM 178 C VAL A 13 -5.193 0.271 3.515 1.00 0.00 C ATOM 179 O VAL A 13 -6.274 0.537 2.993 1.00 0.00 O ATOM 180 CB VAL A 13 -4.867 -0.378 5.962 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.629 0.925 6.212 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.269 -1.452 6.975 1.00 0.00 C ATOM 0 H VAL A 13 -3.243 -1.836 4.828 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.027 -1.408 4.520 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.804 -0.175 6.094 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.462 1.253 7.238 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.274 1.692 5.523 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.695 0.760 6.053 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.109 -1.077 7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.322 -1.701 6.843 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.663 -2.345 6.819 1.00 0.00 H new ATOM 192 N PRO A 14 -4.032 0.932 3.262 1.00 0.00 N ATOM 193 CA PRO A 14 -3.991 2.039 2.321 1.00 0.00 C ATOM 194 C PRO A 14 -4.059 1.534 0.878 1.00 0.00 C ATOM 195 O PRO A 14 -3.784 0.365 0.612 1.00 0.00 O ATOM 196 CB PRO A 14 -2.697 2.773 2.633 1.00 0.00 C ATOM 197 CG PRO A 14 -1.839 1.792 3.416 1.00 0.00 C ATOM 198 CD PRO A 14 -2.732 0.645 3.862 1.00 0.00 C ATOM 0 HA PRO A 14 -4.846 2.708 2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.195 3.086 1.717 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.890 3.674 3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.022 1.421 2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.388 2.283 4.279 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.343 -0.315 3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.800 0.595 4.949 1.00 0.00 H new ATOM 206 N THR A 15 -4.426 2.441 -0.015 1.00 0.00 N ATOM 207 CA THR A 15 -4.534 2.103 -1.424 1.00 0.00 C ATOM 208 C THR A 15 -3.186 2.293 -2.123 1.00 0.00 C ATOM 209 O THR A 15 -2.890 1.613 -3.104 1.00 0.00 O ATOM 210 CB THR A 15 -5.657 2.948 -2.029 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.822 2.537 -1.319 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.955 2.573 -3.482 1.00 0.00 C ATOM 0 H THR A 15 -4.652 3.410 0.210 1.00 0.00 H new ATOM 0 HA THR A 15 -4.790 1.052 -1.560 1.00 0.00 H new ATOM 0 HB THR A 15 -5.387 4.003 -1.975 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.598 3.037 -1.647 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.759 3.203 -3.863 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.061 2.722 -4.087 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.258 1.527 -3.533 1.00 0.00 H new ATOM 220 N ILE A 16 -2.406 3.221 -1.590 1.00 0.00 N ATOM 221 CA ILE A 16 -1.096 3.510 -2.150 1.00 0.00 C ATOM 222 C ILE A 16 -0.222 4.168 -1.080 1.00 0.00 C ATOM 223 O ILE A 16 -0.699 5.001 -0.310 1.00 0.00 O ATOM 224 CB ILE A 16 -1.231 4.339 -3.429 1.00 0.00 C ATOM 225 CG1 ILE A 16 0.042 4.256 -4.273 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.613 5.785 -3.107 1.00 0.00 C ATOM 227 CD1 ILE A 16 -0.090 3.189 -5.362 1.00 0.00 C ATOM 0 H ILE A 16 -2.655 3.783 -0.776 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.597 2.588 -2.447 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.040 3.918 -4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.243 5.225 -4.731 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.893 4.024 -3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.702 6.353 -4.033 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.566 5.800 -2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.843 6.234 -2.480 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.829 3.151 -5.947 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.267 2.218 -4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.926 3.437 -6.015 1.00 0.00 H new ATOM 239 N ARG A 17 1.041 3.770 -1.067 1.00 0.00 N ATOM 240 CA ARG A 17 1.986 4.310 -0.104 1.00 0.00 C ATOM 241 C ARG A 17 2.178 5.811 -0.334 1.00 0.00 C ATOM 242 O ARG A 17 2.613 6.529 0.564 1.00 0.00 O ATOM 243 CB ARG A 17 3.341 3.608 -0.208 1.00 0.00 C ATOM 244 CG ARG A 17 4.140 4.132 -1.403 1.00 0.00 C ATOM 245 CD ARG A 17 5.421 3.320 -1.605 1.00 0.00 C ATOM 246 NE ARG A 17 6.228 3.911 -2.696 1.00 0.00 N ATOM 247 CZ ARG A 17 7.450 3.467 -3.059 1.00 0.00 C ATOM 248 NH1 ARG A 17 8.017 2.422 -2.419 1.00 0.00 N ATOM 249 NH2 ARG A 17 8.082 4.070 -4.049 1.00 0.00 N ATOM 0 H ARG A 17 1.433 3.080 -1.708 1.00 0.00 H new ATOM 0 HA ARG A 17 1.578 4.140 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.907 3.765 0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.191 2.533 -0.310 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.528 4.083 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.391 5.181 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.000 3.303 -0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.172 2.286 -1.845 1.00 0.00 H new ATOM 0 HE ARG A 17 5.836 4.703 -3.205 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.522 1.962 -1.655 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.941 2.093 -2.699 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.646 4.859 -4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.006 3.747 -4.336 1.00 0.00 H new ATOM 262 N THR A 18 1.843 6.239 -1.542 1.00 0.00 N ATOM 263 CA THR A 18 1.974 7.641 -1.902 1.00 0.00 C ATOM 264 C THR A 18 1.033 8.499 -1.053 1.00 0.00 C ATOM 265 O THR A 18 1.253 9.699 -0.897 1.00 0.00 O ATOM 266 CB THR A 18 1.722 7.769 -3.405 1.00 0.00 C ATOM 267 OG1 THR A 18 2.699 6.916 -3.995 1.00 0.00 O ATOM 268 CG2 THR A 18 2.069 9.159 -3.941 1.00 0.00 C ATOM 0 H THR A 18 1.481 5.640 -2.284 1.00 0.00 H new ATOM 0 HA THR A 18 2.978 8.011 -1.694 1.00 0.00 H new ATOM 0 HB THR A 18 0.676 7.549 -3.617 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.606 6.938 -4.970 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.872 9.196 -5.012 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.460 9.907 -3.434 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.124 9.366 -3.759 1.00 0.00 H new ATOM 276 N ALA A 19 0.005 7.849 -0.527 1.00 0.00 N ATOM 277 CA ALA A 19 -0.970 8.538 0.302 1.00 0.00 C ATOM 278 C ALA A 19 -0.294 9.012 1.589 1.00 0.00 C ATOM 279 O ALA A 19 -0.603 10.090 2.096 1.00 0.00 O ATOM 280 CB ALA A 19 -2.156 7.609 0.574 1.00 0.00 C ATOM 0 H ALA A 19 -0.174 6.853 -0.659 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.356 9.419 -0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.887 8.125 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.619 7.324 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.807 6.715 1.091 1.00 0.00 H new ATOM 286 N LYS A 20 0.616 8.185 2.082 1.00 0.00 N ATOM 287 CA LYS A 20 1.338 8.506 3.301 1.00 0.00 C ATOM 288 C LYS A 20 2.232 9.722 3.053 1.00 0.00 C ATOM 289 O LYS A 20 2.351 10.596 3.911 1.00 0.00 O ATOM 290 CB LYS A 20 2.095 7.280 3.814 1.00 0.00 C ATOM 291 CG LYS A 20 1.126 6.174 4.238 1.00 0.00 C ATOM 292 CD LYS A 20 1.850 5.085 5.031 1.00 0.00 C ATOM 293 CE LYS A 20 0.980 3.834 5.165 1.00 0.00 C ATOM 294 NZ LYS A 20 1.591 2.876 6.114 1.00 0.00 N ATOM 0 H LYS A 20 0.870 7.292 1.659 1.00 0.00 H new ATOM 0 HA LYS A 20 0.643 8.778 4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.760 6.907 3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.722 7.563 4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.326 6.599 4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.659 5.737 3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.786 4.830 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.107 5.461 6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.016 4.112 5.510 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.859 3.362 4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.987 2.033 6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.532 2.597 5.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.684 3.324 7.048 1.00 0.00 H new ATOM 307 N VAL A 21 2.839 9.740 1.875 1.00 0.00 N ATOM 308 CA VAL A 21 3.719 10.835 1.503 1.00 0.00 C ATOM 309 C VAL A 21 2.894 12.112 1.332 1.00 0.00 C ATOM 310 O VAL A 21 3.325 13.192 1.733 1.00 0.00 O ATOM 311 CB VAL A 21 4.514 10.464 0.249 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.185 11.698 -0.359 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.544 9.375 0.555 1.00 0.00 C ATOM 0 H VAL A 21 2.739 9.014 1.166 1.00 0.00 H new ATOM 0 HA VAL A 21 4.449 11.023 2.291 1.00 0.00 H new ATOM 0 HB VAL A 21 3.814 10.066 -0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.744 11.407 -1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.424 12.429 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.866 12.138 0.369 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.095 9.130 -0.353 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.238 9.734 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.034 8.484 0.921 1.00 0.00 H new ATOM 323 N GLN A 22 1.722 11.946 0.737 1.00 0.00 N ATOM 324 CA GLN A 22 0.833 13.071 0.508 1.00 0.00 C ATOM 325 C GLN A 22 0.299 13.605 1.839 1.00 0.00 C ATOM 326 O GLN A 22 0.132 14.812 2.006 1.00 0.00 O ATOM 327 CB GLN A 22 -0.315 12.683 -0.426 1.00 0.00 C ATOM 328 CG GLN A 22 -1.154 13.906 -0.803 1.00 0.00 C ATOM 329 CD GLN A 22 -2.191 13.552 -1.871 1.00 0.00 C ATOM 330 OE1 GLN A 22 -2.054 13.880 -3.038 1.00 0.00 O ATOM 331 NE2 GLN A 22 -3.231 12.865 -1.408 1.00 0.00 N ATOM 0 H GLN A 22 1.368 11.048 0.407 1.00 0.00 H new ATOM 0 HA GLN A 22 1.401 13.864 0.021 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.086 12.221 -1.328 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.947 11.939 0.059 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.657 14.293 0.083 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.503 14.698 -1.172 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.283 12.623 -0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.977 12.580 -2.042 1.00 0.00 H new TER 340 GLN A 22