USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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 Set 1.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -129:sc= 0.00331 (180deg=-0.175) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0624 X(o=-0.062,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 0.00182 (180deg=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.717 -2.099 -1.366 1.00 0.00 N ATOM 8 CA GLU A 1 -14.070 -0.653 -1.351 1.00 0.00 C ATOM 9 C GLU A 1 -12.869 0.277 -0.978 1.00 0.00 C ATOM 10 O GLU A 1 -11.696 -0.067 -1.154 1.00 0.00 O ATOM 11 CB GLU A 1 -15.310 -0.513 -0.403 1.00 0.00 C ATOM 12 CG GLU A 1 -16.627 -1.066 -0.964 1.00 0.00 C ATOM 13 CD GLU A 1 -17.770 -1.057 0.053 1.00 0.00 C ATOM 14 OE1 GLU A 1 -18.042 -2.017 0.774 1.00 0.00 O ATOM 15 OE2 GLU A 1 -18.448 0.136 0.065 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.027 -2.523 -2.264 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.687 -2.206 -1.270 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.190 -2.580 -0.575 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.327 -0.308 -2.352 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.090 -1.024 0.534 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.449 0.542 -0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.919 -0.477 -1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.466 -2.087 -1.310 1.00 0.00 H new ATOM 23 N SER A 2 -13.192 1.477 -0.472 1.00 0.00 N ATOM 24 CA SER A 2 -12.209 2.513 -0.053 1.00 0.00 C ATOM 25 C SER A 2 -11.172 2.028 0.976 1.00 0.00 C ATOM 26 O SER A 2 -9.980 2.290 0.818 1.00 0.00 O ATOM 27 CB SER A 2 -12.976 3.741 0.449 1.00 0.00 C ATOM 28 OG SER A 2 -12.138 4.889 0.518 1.00 0.00 O ATOM 0 H SER A 2 -14.160 1.769 -0.336 1.00 0.00 H new ATOM 0 HA SER A 2 -11.612 2.770 -0.928 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.816 3.943 -0.215 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.392 3.533 1.435 1.00 0.00 H new ATOM 0 HG SER A 2 -12.658 5.655 0.840 1.00 0.00 H new ATOM 34 N ALA A 3 -11.658 1.336 2.022 1.00 0.00 N ATOM 35 CA ALA A 3 -10.776 0.746 3.067 1.00 0.00 C ATOM 36 C ALA A 3 -10.029 -0.593 2.747 1.00 0.00 C ATOM 37 O ALA A 3 -9.448 -1.259 3.607 1.00 0.00 O ATOM 38 CB ALA A 3 -11.571 0.653 4.367 1.00 0.00 C ATOM 0 H ALA A 3 -12.652 1.167 2.174 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.934 1.434 3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.943 0.223 5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.893 1.650 4.669 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.445 0.020 4.214 1.00 0.00 H new ATOM 44 N LYS A 4 -10.088 -0.925 1.466 1.00 0.00 N ATOM 45 CA LYS A 4 -9.453 -2.067 0.781 1.00 0.00 C ATOM 46 C LYS A 4 -8.914 -1.681 -0.659 1.00 0.00 C ATOM 47 O LYS A 4 -8.684 -2.531 -1.524 1.00 0.00 O ATOM 48 CB LYS A 4 -10.385 -3.305 0.733 1.00 0.00 C ATOM 49 CG LYS A 4 -10.734 -4.011 2.063 1.00 0.00 C ATOM 50 CD LYS A 4 -9.538 -4.692 2.761 1.00 0.00 C ATOM 51 CE LYS A 4 -9.943 -5.404 4.064 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.786 -6.049 4.710 1.00 0.00 N ATOM 0 H LYS A 4 -10.627 -0.358 0.811 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.584 -2.342 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.320 -2.999 0.263 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.925 -4.043 0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.167 -3.279 2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.501 -4.761 1.871 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.088 -5.415 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.776 -3.944 2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.389 -4.684 4.750 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.705 -6.153 3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.094 -6.519 5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.376 -6.754 4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.070 -5.330 4.937 1.00 0.00 H new ATOM 65 N HIS A 5 -8.726 -0.371 -0.871 1.00 0.00 N ATOM 66 CA HIS A 5 -8.182 0.299 -2.069 1.00 0.00 C ATOM 67 C HIS A 5 -7.074 1.247 -1.521 1.00 0.00 C ATOM 68 O HIS A 5 -5.976 1.244 -2.081 1.00 0.00 O ATOM 69 CB HIS A 5 -9.251 0.968 -2.965 1.00 0.00 C ATOM 70 CG HIS A 5 -8.641 1.580 -4.226 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.464 2.946 -4.422 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.005 0.842 -5.239 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.721 2.899 -5.576 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.405 1.694 -6.145 1.00 0.00 N ATOM 0 H HIS A 5 -8.970 0.308 -0.150 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.760 -0.413 -2.778 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.001 0.229 -3.247 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.765 1.744 -2.398 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.988 -0.236 -5.300 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.385 3.816 -6.037 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.878 1.486 -6.993 1.00 0.00 H new ATOM 82 N MET A 6 -7.356 2.084 -0.486 1.00 0.00 N ATOM 83 CA MET A 6 -6.369 2.970 0.163 1.00 0.00 C ATOM 84 C MET A 6 -5.447 2.032 0.973 1.00 0.00 C ATOM 85 O MET A 6 -4.244 2.106 0.771 1.00 0.00 O ATOM 86 CB MET A 6 -6.997 4.113 1.003 1.00 0.00 C ATOM 87 CG MET A 6 -8.134 4.884 0.311 1.00 0.00 C ATOM 88 SD MET A 6 -8.028 6.650 0.697 1.00 0.00 S ATOM 89 CE MET A 6 -9.376 7.298 -0.311 1.00 0.00 C ATOM 0 H MET A 6 -8.288 2.158 -0.079 1.00 0.00 H new ATOM 0 HA MET A 6 -5.803 3.529 -0.582 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.378 3.692 1.933 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.211 4.819 1.272 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.077 4.737 -0.768 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.098 4.492 0.636 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.440 8.378 -0.182 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.189 7.069 -1.360 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.315 6.839 -0.001 1.00 0.00 H new ATOM 99 N PHE A 7 -5.980 1.144 1.840 1.00 0.00 N ATOM 100 CA PHE A 7 -5.181 0.155 2.603 1.00 0.00 C ATOM 101 C PHE A 7 -4.426 -0.840 1.668 1.00 0.00 C ATOM 102 O PHE A 7 -3.327 -1.272 2.023 1.00 0.00 O ATOM 103 CB PHE A 7 -6.135 -0.597 3.558 1.00 0.00 C ATOM 104 CG PHE A 7 -6.333 0.078 4.916 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.472 -0.213 5.978 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.357 1.013 5.093 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.634 0.427 7.202 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.519 1.650 6.317 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.658 1.358 7.375 1.00 0.00 C ATOM 0 H PHE A 7 -6.980 1.091 2.032 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.412 0.678 3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.106 -0.702 3.073 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.749 -1.603 3.719 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.680 -0.936 5.848 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.025 1.241 4.275 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.966 0.203 8.020 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.312 2.371 6.449 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.784 1.852 8.327 1.00 0.00 H new ATOM 119 N ASP A 8 -5.011 -1.192 0.496 1.00 0.00 N ATOM 120 CA ASP A 8 -4.359 -2.085 -0.505 1.00 0.00 C ATOM 121 C ASP A 8 -3.104 -1.373 -1.080 1.00 0.00 C ATOM 122 O ASP A 8 -2.021 -1.962 -1.058 1.00 0.00 O ATOM 123 CB ASP A 8 -5.362 -2.441 -1.626 1.00 0.00 C ATOM 124 CG ASP A 8 -4.930 -3.588 -2.551 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.129 -4.775 -2.295 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.299 -3.135 -3.681 1.00 0.00 O ATOM 0 H ASP A 8 -5.938 -0.871 0.216 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.047 -3.014 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.315 -2.705 -1.168 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.535 -1.552 -2.233 1.00 0.00 H new ATOM 132 N ARG A 9 -3.267 -0.112 -1.566 1.00 0.00 N ATOM 133 CA ARG A 9 -2.132 0.692 -2.087 1.00 0.00 C ATOM 134 C ARG A 9 -1.124 1.020 -0.961 1.00 0.00 C ATOM 135 O ARG A 9 0.045 0.686 -1.128 1.00 0.00 O ATOM 136 CB ARG A 9 -2.524 1.885 -2.987 1.00 0.00 C ATOM 137 CG ARG A 9 -3.247 3.082 -2.330 1.00 0.00 C ATOM 138 CD ARG A 9 -4.089 3.960 -3.282 1.00 0.00 C ATOM 139 NE ARG A 9 -3.273 4.727 -4.261 1.00 0.00 N ATOM 140 CZ ARG A 9 -3.212 4.485 -5.586 1.00 0.00 C ATOM 141 NH1 ARG A 9 -3.880 3.511 -6.201 1.00 0.00 N ATOM 142 NH2 ARG A 9 -2.439 5.262 -6.321 1.00 0.00 N ATOM 0 H ARG A 9 -4.168 0.365 -1.607 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.607 0.056 -2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.616 2.261 -3.458 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.163 1.506 -3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.899 2.702 -1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.501 3.713 -1.848 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.790 3.325 -3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.682 4.657 -2.691 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.713 5.500 -3.900 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.486 2.890 -5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.786 3.386 -7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.911 6.017 -5.883 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.369 5.107 -7.327 1.00 0.00 H new ATOM 155 N ILE A 10 -1.552 1.580 0.189 1.00 0.00 N ATOM 156 CA ILE A 10 -0.676 1.882 1.369 1.00 0.00 C ATOM 157 C ILE A 10 0.219 0.666 1.784 1.00 0.00 C ATOM 158 O ILE A 10 1.415 0.834 2.035 1.00 0.00 O ATOM 159 CB ILE A 10 -1.627 2.436 2.474 1.00 0.00 C ATOM 160 CG1 ILE A 10 -2.101 3.870 2.115 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.130 2.357 3.928 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.343 4.344 2.862 1.00 0.00 C ATOM 0 H ILE A 10 -2.526 1.843 0.339 1.00 0.00 H new ATOM 0 HA ILE A 10 0.078 2.636 1.142 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.468 1.743 2.467 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.287 4.566 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.301 3.913 1.044 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.885 2.775 4.594 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.948 1.316 4.194 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.205 2.924 4.028 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.595 5.355 2.543 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.176 3.676 2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.147 4.340 3.934 1.00 0.00 H new ATOM 174 N GLY A 11 -0.396 -0.532 1.828 1.00 0.00 N ATOM 175 CA GLY A 11 0.301 -1.800 2.135 1.00 0.00 C ATOM 176 C GLY A 11 1.432 -2.262 1.173 1.00 0.00 C ATOM 177 O GLY A 11 2.188 -3.173 1.512 1.00 0.00 O ATOM 0 H GLY A 11 -1.394 -0.650 1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.727 -1.713 3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.447 -2.591 2.175 1.00 0.00 H new ATOM 181 N LYS A 12 1.465 -1.682 -0.037 1.00 0.00 N ATOM 182 CA LYS A 12 2.483 -1.912 -1.092 1.00 0.00 C ATOM 183 C LYS A 12 2.849 -0.613 -1.901 1.00 0.00 C ATOM 184 O LYS A 12 3.106 -0.654 -3.108 1.00 0.00 O ATOM 185 CB LYS A 12 2.162 -3.163 -1.962 1.00 0.00 C ATOM 186 CG LYS A 12 0.822 -3.127 -2.735 1.00 0.00 C ATOM 187 CD LYS A 12 0.560 -4.381 -3.595 1.00 0.00 C ATOM 188 CE LYS A 12 -0.856 -4.456 -4.206 1.00 0.00 C ATOM 189 NZ LYS A 12 -1.105 -3.440 -5.246 1.00 0.00 N ATOM 0 H LYS A 12 0.755 -1.009 -0.326 1.00 0.00 H new ATOM 0 HA LYS A 12 3.413 -2.162 -0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.970 -3.297 -2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.162 -4.040 -1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.006 -3.011 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.809 -2.248 -3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.292 -4.412 -4.402 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.724 -5.267 -2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.006 -5.447 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.592 -4.338 -3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.072 -3.548 -5.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.993 -2.490 -4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.425 -3.565 -6.023 1.00 0.00 H new ATOM 202 N ASP A 13 2.922 0.532 -1.191 1.00 0.00 N ATOM 203 CA ASP A 13 3.302 1.866 -1.716 1.00 0.00 C ATOM 204 C ASP A 13 4.373 2.307 -0.737 1.00 0.00 C ATOM 205 O ASP A 13 5.505 2.506 -1.179 1.00 0.00 O ATOM 206 CB ASP A 13 2.133 2.839 -1.888 1.00 0.00 C ATOM 207 CG ASP A 13 2.420 4.056 -2.773 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.829 5.130 -2.333 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.172 3.803 -4.098 1.00 0.00 O ATOM 0 H ASP A 13 2.709 0.556 -0.194 1.00 0.00 H new ATOM 0 HA ASP A 13 3.665 1.835 -2.743 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.288 2.295 -2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.826 3.191 -0.903 1.00 0.00 H new ATOM 215 N VAL A 14 4.019 2.552 0.543 1.00 0.00 N ATOM 216 CA VAL A 14 5.052 2.898 1.561 1.00 0.00 C ATOM 217 C VAL A 14 5.379 1.664 2.479 1.00 0.00 C ATOM 218 O VAL A 14 5.509 1.671 3.705 1.00 0.00 O ATOM 219 CB VAL A 14 4.822 4.243 2.259 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.785 5.369 1.214 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.572 4.247 3.156 1.00 0.00 C ATOM 0 H VAL A 14 3.062 2.520 0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 5.986 3.103 1.037 1.00 0.00 H new ATOM 0 HB VAL A 14 5.660 4.417 2.934 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.621 6.324 1.714 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.733 5.398 0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.974 5.185 0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.462 5.226 3.623 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.690 4.032 2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.677 3.486 3.929 1.00 0.00 H new ATOM 231 N TYR A 15 5.570 0.625 1.684 1.00 0.00 N ATOM 232 CA TYR A 15 5.955 -0.749 1.998 1.00 0.00 C ATOM 233 C TYR A 15 6.870 -1.110 0.792 1.00 0.00 C ATOM 234 O TYR A 15 7.940 -1.674 1.030 1.00 0.00 O ATOM 235 CB TYR A 15 4.806 -1.728 2.292 1.00 0.00 C ATOM 236 CG TYR A 15 5.296 -3.161 2.571 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.838 -3.485 3.818 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.334 -4.108 1.539 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.406 -4.738 4.034 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.905 -5.359 1.756 1.00 0.00 C ATOM 241 CZ TYR A 15 6.439 -5.676 3.004 1.00 0.00 C ATOM 242 OH TYR A 15 7.023 -6.901 3.208 1.00 0.00 O ATOM 0 H TYR A 15 5.444 0.735 0.678 1.00 0.00 H new ATOM 0 HA TYR A 15 6.463 -0.835 2.958 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.241 -1.369 3.152 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.122 -1.742 1.444 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.816 -2.760 4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.919 -3.867 0.572 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.821 -4.983 5.000 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.934 -6.085 0.957 1.00 0.00 H new ATOM 0 HH TYR A 15 6.959 -7.434 2.388 1.00 0.00 H new ATOM 252 N ASP A 16 6.449 -0.877 -0.482 1.00 0.00 N ATOM 253 CA ASP A 16 7.317 -1.136 -1.648 1.00 0.00 C ATOM 254 C ASP A 16 8.401 -0.028 -1.751 1.00 0.00 C ATOM 255 O ASP A 16 9.533 -0.373 -2.093 1.00 0.00 O ATOM 256 CB ASP A 16 6.494 -1.413 -2.912 1.00 0.00 C ATOM 257 CG ASP A 16 7.285 -2.009 -4.085 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.462 -3.217 -4.237 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.768 -1.043 -4.931 1.00 0.00 O ATOM 0 H ASP A 16 5.525 -0.515 -0.718 1.00 0.00 H new ATOM 0 HA ASP A 16 7.876 -2.063 -1.516 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.683 -2.095 -2.657 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.035 -0.480 -3.240 1.00 0.00 H new ATOM 265 N LYS A 17 8.098 1.266 -1.473 1.00 0.00 N ATOM 266 CA LYS A 17 9.124 2.335 -1.487 1.00 0.00 C ATOM 267 C LYS A 17 10.141 2.164 -0.296 1.00 0.00 C ATOM 268 O LYS A 17 11.261 2.671 -0.407 1.00 0.00 O ATOM 269 CB LYS A 17 8.476 3.745 -1.478 1.00 0.00 C ATOM 270 CG LYS A 17 7.799 4.150 -2.808 1.00 0.00 C ATOM 271 CD LYS A 17 7.012 5.475 -2.710 1.00 0.00 C ATOM 272 CE LYS A 17 6.444 5.993 -4.047 1.00 0.00 C ATOM 273 NZ LYS A 17 5.368 5.147 -4.600 1.00 0.00 N ATOM 0 H LYS A 17 7.160 1.590 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 17 9.684 2.240 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.734 3.784 -0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.243 4.481 -1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.560 4.243 -3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.122 3.355 -3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.188 5.340 -2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.666 6.239 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.062 7.004 -3.903 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.253 6.059 -4.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.139 5.463 -5.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.684 4.157 -4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.522 5.225 -4.000 1.00 0.00 H new ATOM 286 N VAL A 18 9.775 1.460 0.815 1.00 0.00 N ATOM 287 CA VAL A 18 10.659 1.193 1.968 1.00 0.00 C ATOM 288 C VAL A 18 11.571 -0.032 1.707 1.00 0.00 C ATOM 289 O VAL A 18 12.795 0.063 1.845 1.00 0.00 O ATOM 290 CB VAL A 18 9.915 1.174 3.342 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.873 2.297 3.546 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.314 -0.158 3.828 1.00 0.00 C ATOM 0 H VAL A 18 8.843 1.061 0.927 1.00 0.00 H new ATOM 0 HA VAL A 18 11.327 2.049 2.064 1.00 0.00 H new ATOM 0 HB VAL A 18 10.781 1.360 3.977 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.415 2.194 4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.365 3.267 3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.103 2.223 2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.832 -0.009 4.794 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.577 -0.510 3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.106 -0.900 3.928 1.00 0.00 H new ATOM 302 N LYS A 19 10.950 -1.166 1.333 1.00 0.00 N ATOM 303 CA LYS A 19 11.664 -2.423 0.982 1.00 0.00 C ATOM 304 C LYS A 19 12.628 -2.284 -0.262 1.00 0.00 C ATOM 305 O LYS A 19 13.489 -3.144 -0.463 1.00 0.00 O ATOM 306 CB LYS A 19 10.579 -3.521 0.799 1.00 0.00 C ATOM 307 CG LYS A 19 11.086 -4.979 0.765 1.00 0.00 C ATOM 308 CD LYS A 19 9.930 -5.999 0.721 1.00 0.00 C ATOM 309 CE LYS A 19 10.419 -7.458 0.707 1.00 0.00 C ATOM 310 NZ LYS A 19 9.287 -8.402 0.681 1.00 0.00 N ATOM 0 H LYS A 19 9.935 -1.244 1.263 1.00 0.00 H new ATOM 0 HA LYS A 19 12.347 -2.695 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.857 -3.428 1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.043 -3.322 -0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.725 -5.119 -0.107 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.701 -5.168 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.284 -5.846 1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.324 -5.816 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.053 -7.623 -0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.033 -7.647 1.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.648 -9.377 0.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.697 -8.259 1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.716 -8.236 -0.173 1.00 0.00 H new