USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 7 HIS : no HD1:sc= -0.0617 X(o=-0.062,f=0) USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -123:sc= -0.096 (180deg=-1.01) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -158:sc= -0.214 (180deg=-0.843) USER MOD Single : A 22 ASN : amide:sc= -0.0424 X(o=-0.042,f=-0.11) USER MOD Single : A 23 SER OG : rot 87:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 -12.862 0.229 1.680 1.00 0.00 N ATOM 37 CA LYS A 4 -12.777 -1.034 0.954 1.00 0.00 C ATOM 38 C LYS A 4 -11.526 -1.065 0.098 1.00 0.00 C ATOM 39 O LYS A 4 -11.042 -2.129 -0.272 1.00 0.00 O ATOM 40 CB LYS A 4 -14.016 -1.262 0.086 1.00 0.00 C ATOM 41 CG LYS A 4 -15.309 -1.305 0.880 1.00 0.00 C ATOM 42 CD LYS A 4 -16.479 -1.844 0.063 1.00 0.00 C ATOM 43 CE LYS A 4 -16.822 -0.963 -1.132 1.00 0.00 C ATOM 44 NZ LYS A 4 -16.028 -1.309 -2.343 1.00 0.00 N ATOM 0 HA LYS A 4 -12.727 -1.839 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -14.081 -0.467 -0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.901 -2.199 -0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -15.169 -1.929 1.763 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -15.548 -0.302 1.233 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -16.239 -2.847 -0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.355 -1.933 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -17.884 -1.060 -1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -16.646 0.081 -0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.510 -0.469 -2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.351 -2.064 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.667 -1.637 -3.095 1.00 0.00 H new ATOM 58 N PHE A 5 -10.992 0.114 -0.187 1.00 0.00 N ATOM 59 CA PHE A 5 -9.736 0.221 -0.913 1.00 0.00 C ATOM 60 C PHE A 5 -8.571 -0.075 0.021 1.00 0.00 C ATOM 61 O PHE A 5 -7.410 -0.043 -0.377 1.00 0.00 O ATOM 62 CB PHE A 5 -9.589 1.611 -1.533 1.00 0.00 C ATOM 63 CG PHE A 5 -10.531 1.859 -2.675 1.00 0.00 C ATOM 64 CD1 PHE A 5 -11.859 2.185 -2.445 1.00 0.00 C ATOM 65 CD2 PHE A 5 -10.087 1.762 -3.982 1.00 0.00 C ATOM 66 CE1 PHE A 5 -12.723 2.408 -3.498 1.00 0.00 C ATOM 67 CE2 PHE A 5 -10.944 1.984 -5.038 1.00 0.00 C ATOM 68 CZ PHE A 5 -12.264 2.308 -4.795 1.00 0.00 C ATOM 0 H PHE A 5 -11.408 1.008 0.073 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.734 -0.511 -1.721 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.758 2.364 -0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.565 1.738 -1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.221 2.265 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.055 1.509 -4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -13.756 2.660 -3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.584 1.905 -6.053 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.938 2.483 -5.621 1.00 0.00 H new ATOM 78 N LEU A 6 -8.906 -0.374 1.272 1.00 0.00 N ATOM 79 CA LEU A 6 -7.913 -0.758 2.268 1.00 0.00 C ATOM 80 C LEU A 6 -7.646 -2.252 2.164 1.00 0.00 C ATOM 81 O LEU A 6 -6.717 -2.780 2.774 1.00 0.00 O ATOM 82 CB LEU A 6 -8.411 -0.393 3.671 1.00 0.00 C ATOM 83 CG LEU A 6 -7.421 -0.635 4.811 1.00 0.00 C ATOM 84 CD1 LEU A 6 -6.195 0.248 4.653 1.00 0.00 C ATOM 85 CD2 LEU A 6 -8.087 -0.382 6.151 1.00 0.00 C ATOM 0 H LEU A 6 -9.864 -0.357 1.621 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.983 -0.220 2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.690 0.661 3.675 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.317 -0.963 3.874 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.100 -1.676 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.503 0.060 5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.704 0.023 3.706 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.497 1.295 4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.370 -0.558 6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.435 0.650 6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.936 -1.056 6.269 1.00 0.00 H new ATOM 97 N HIS A 7 -8.463 -2.915 1.354 1.00 0.00 N ATOM 98 CA HIS A 7 -8.352 -4.350 1.139 1.00 0.00 C ATOM 99 C HIS A 7 -6.973 -4.699 0.589 1.00 0.00 C ATOM 100 O HIS A 7 -6.259 -5.528 1.153 1.00 0.00 O ATOM 101 CB HIS A 7 -9.454 -4.815 0.177 1.00 0.00 C ATOM 102 CG HIS A 7 -9.482 -6.293 -0.078 1.00 0.00 C ATOM 103 ND1 HIS A 7 -10.377 -7.143 0.532 1.00 0.00 N ATOM 104 CD2 HIS A 7 -8.746 -7.067 -0.912 1.00 0.00 C ATOM 105 CE1 HIS A 7 -10.190 -8.371 0.088 1.00 0.00 C ATOM 106 NE2 HIS A 7 -9.208 -8.353 -0.791 1.00 0.00 N ATOM 0 H HIS A 7 -9.218 -2.473 0.830 1.00 0.00 H new ATOM 0 HA HIS A 7 -8.477 -4.865 2.091 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -10.420 -4.511 0.579 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.328 -4.298 -0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.944 -6.733 -1.553 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -10.748 -9.244 0.393 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.850 -9.162 -1.298 1.00 0.00 H new ATOM 115 N SER A 8 -6.601 -4.066 -0.511 1.00 0.00 N ATOM 116 CA SER A 8 -5.300 -4.298 -1.097 1.00 0.00 C ATOM 117 C SER A 8 -4.319 -3.204 -0.696 1.00 0.00 C ATOM 118 O SER A 8 -3.128 -3.295 -0.987 1.00 0.00 O ATOM 119 CB SER A 8 -5.426 -4.386 -2.615 1.00 0.00 C ATOM 120 OG SER A 8 -6.394 -5.353 -2.991 1.00 0.00 O ATOM 0 H SER A 8 -7.181 -3.392 -1.011 1.00 0.00 H new ATOM 0 HA SER A 8 -4.910 -5.244 -0.721 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.705 -3.412 -3.017 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.460 -4.645 -3.049 1.00 0.00 H new ATOM 0 HG SER A 8 -6.458 -5.389 -3.968 1.00 0.00 H new ATOM 126 N ALA A 9 -4.807 -2.186 0.002 1.00 0.00 N ATOM 127 CA ALA A 9 -3.931 -1.141 0.512 1.00 0.00 C ATOM 128 C ALA A 9 -2.930 -1.733 1.493 1.00 0.00 C ATOM 129 O ALA A 9 -1.825 -1.222 1.657 1.00 0.00 O ATOM 130 CB ALA A 9 -4.726 -0.030 1.177 1.00 0.00 C ATOM 0 H ALA A 9 -5.794 -2.063 0.226 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.393 -0.708 -0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.043 0.735 1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.408 0.413 0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.298 -0.440 2.010 1.00 0.00 H new ATOM 136 N LYS A 10 -3.313 -2.833 2.127 1.00 0.00 N ATOM 137 CA LYS A 10 -2.428 -3.485 3.082 1.00 0.00 C ATOM 138 C LYS A 10 -1.561 -4.549 2.405 1.00 0.00 C ATOM 139 O LYS A 10 -0.426 -4.789 2.813 1.00 0.00 O ATOM 140 CB LYS A 10 -3.224 -4.118 4.228 1.00 0.00 C ATOM 141 CG LYS A 10 -2.331 -4.739 5.291 1.00 0.00 C ATOM 142 CD LYS A 10 -3.119 -5.399 6.408 1.00 0.00 C ATOM 143 CE LYS A 10 -2.181 -6.025 7.428 1.00 0.00 C ATOM 144 NZ LYS A 10 -2.916 -6.649 8.556 1.00 0.00 N ATOM 0 H LYS A 10 -4.217 -3.287 2.000 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.774 -2.715 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.856 -3.359 4.689 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.888 -4.883 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.680 -5.479 4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.686 -3.968 5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.756 -4.661 6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.777 -6.163 5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.564 -6.778 6.938 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.506 -5.262 7.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.237 -7.063 9.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.485 -5.927 9.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.542 -7.396 8.192 1.00 0.00 H new ATOM 158 N LYS A 11 -2.080 -5.162 1.351 1.00 0.00 N ATOM 159 CA LYS A 11 -1.400 -6.296 0.728 1.00 0.00 C ATOM 160 C LYS A 11 -0.864 -5.914 -0.638 1.00 0.00 C ATOM 161 O LYS A 11 -0.658 -6.762 -1.508 1.00 0.00 O ATOM 162 CB LYS A 11 -2.333 -7.502 0.622 1.00 0.00 C ATOM 163 CG LYS A 11 -2.669 -8.114 1.968 1.00 0.00 C ATOM 164 CD LYS A 11 -3.397 -9.435 1.817 1.00 0.00 C ATOM 165 CE LYS A 11 -3.584 -10.110 3.162 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.217 -11.447 3.032 1.00 0.00 N ATOM 0 H LYS A 11 -2.961 -4.899 0.910 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.558 -6.574 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.255 -7.198 0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.868 -8.259 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.752 -8.267 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.287 -7.421 2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.369 -9.268 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.834 -10.090 1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.616 -10.214 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.200 -9.478 3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.326 -11.873 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.152 -11.347 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.617 -12.059 2.443 1.00 0.00 H new ATOM 180 N PHE A 12 -0.656 -4.626 -0.807 1.00 0.00 N ATOM 181 CA PHE A 12 -0.077 -4.079 -2.017 1.00 0.00 C ATOM 182 C PHE A 12 0.437 -2.682 -1.726 1.00 0.00 C ATOM 183 O PHE A 12 1.573 -2.355 -2.040 1.00 0.00 O ATOM 184 CB PHE A 12 -1.110 -4.048 -3.151 1.00 0.00 C ATOM 185 CG PHE A 12 -0.608 -3.412 -4.418 1.00 0.00 C ATOM 186 CD1 PHE A 12 0.236 -4.105 -5.271 1.00 0.00 C ATOM 187 CD2 PHE A 12 -0.978 -2.117 -4.754 1.00 0.00 C ATOM 188 CE1 PHE A 12 0.700 -3.521 -6.433 1.00 0.00 C ATOM 189 CE2 PHE A 12 -0.514 -1.529 -5.916 1.00 0.00 C ATOM 190 CZ PHE A 12 0.326 -2.232 -6.756 1.00 0.00 C ATOM 0 H PHE A 12 -0.885 -3.923 -0.104 1.00 0.00 H new ATOM 0 HA PHE A 12 0.748 -4.713 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.426 -5.068 -3.369 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.993 -3.507 -2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.534 -5.113 -5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.635 -1.563 -4.101 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.356 -4.073 -7.090 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.808 -0.521 -6.166 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.690 -1.775 -7.664 1.00 0.00 H new ATOM 200 N GLY A 13 -0.400 -1.880 -1.082 1.00 0.00 N ATOM 201 CA GLY A 13 -0.024 -0.514 -0.766 1.00 0.00 C ATOM 202 C GLY A 13 1.156 -0.437 0.182 1.00 0.00 C ATOM 203 O GLY A 13 2.209 0.098 -0.161 1.00 0.00 O ATOM 0 H GLY A 13 -1.334 -2.150 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.221 0.014 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.876 -0.000 -0.321 1.00 0.00 H new ATOM 207 N LYS A 14 0.971 -0.995 1.366 1.00 0.00 N ATOM 208 CA LYS A 14 1.997 -1.002 2.408 1.00 0.00 C ATOM 209 C LYS A 14 3.282 -1.661 1.916 1.00 0.00 C ATOM 210 O LYS A 14 4.385 -1.247 2.271 1.00 0.00 O ATOM 211 CB LYS A 14 1.485 -1.740 3.649 1.00 0.00 C ATOM 212 CG LYS A 14 0.208 -1.159 4.234 1.00 0.00 C ATOM 213 CD LYS A 14 0.419 0.246 4.783 1.00 0.00 C ATOM 214 CE LYS A 14 -0.891 0.848 5.273 1.00 0.00 C ATOM 215 NZ LYS A 14 -0.711 2.195 5.876 1.00 0.00 N ATOM 0 H LYS A 14 0.104 -1.459 1.638 1.00 0.00 H new ATOM 0 HA LYS A 14 2.218 0.034 2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.311 -2.785 3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.262 -1.725 4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.565 -1.136 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.154 -1.809 5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.137 0.215 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.847 0.882 4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.589 0.918 4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.340 0.181 6.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.632 2.559 6.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.067 2.128 6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.308 2.841 5.168 1.00 0.00 H new ATOM 229 N ALA A 15 3.131 -2.681 1.086 1.00 0.00 N ATOM 230 CA ALA A 15 4.273 -3.400 0.554 1.00 0.00 C ATOM 231 C ALA A 15 4.987 -2.570 -0.506 1.00 0.00 C ATOM 232 O ALA A 15 6.217 -2.497 -0.529 1.00 0.00 O ATOM 233 CB ALA A 15 3.834 -4.732 -0.024 1.00 0.00 C ATOM 0 H ALA A 15 2.227 -3.028 0.767 1.00 0.00 H new ATOM 0 HA ALA A 15 4.972 -3.586 1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.701 -5.261 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.369 -5.332 0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.116 -4.562 -0.826 1.00 0.00 H new ATOM 239 N PHE A 16 4.203 -1.929 -1.365 1.00 0.00 N ATOM 240 CA PHE A 16 4.736 -1.139 -2.466 1.00 0.00 C ATOM 241 C PHE A 16 5.471 0.088 -1.939 1.00 0.00 C ATOM 242 O PHE A 16 6.531 0.456 -2.447 1.00 0.00 O ATOM 243 CB PHE A 16 3.597 -0.706 -3.394 1.00 0.00 C ATOM 244 CG PHE A 16 4.020 -0.431 -4.806 1.00 0.00 C ATOM 245 CD1 PHE A 16 4.105 -1.464 -5.723 1.00 0.00 C ATOM 246 CD2 PHE A 16 4.320 0.857 -5.218 1.00 0.00 C ATOM 247 CE1 PHE A 16 4.481 -1.221 -7.027 1.00 0.00 C ATOM 248 CE2 PHE A 16 4.699 1.107 -6.521 1.00 0.00 C ATOM 249 CZ PHE A 16 4.779 0.066 -7.427 1.00 0.00 C ATOM 0 H PHE A 16 3.184 -1.943 -1.318 1.00 0.00 H new ATOM 0 HA PHE A 16 5.443 -1.753 -3.025 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.834 -1.485 -3.401 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.133 0.191 -2.985 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.874 -2.473 -5.413 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.257 1.673 -4.513 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.542 -2.035 -7.734 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.933 2.114 -6.833 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.075 0.260 -8.448 1.00 0.00 H new ATOM 259 N VAL A 17 4.918 0.715 -0.902 1.00 0.00 N ATOM 260 CA VAL A 17 5.539 1.905 -0.338 1.00 0.00 C ATOM 261 C VAL A 17 6.800 1.534 0.427 1.00 0.00 C ATOM 262 O VAL A 17 7.683 2.364 0.635 1.00 0.00 O ATOM 263 CB VAL A 17 4.583 2.701 0.579 1.00 0.00 C ATOM 264 CG1 VAL A 17 3.350 3.151 -0.189 1.00 0.00 C ATOM 265 CG2 VAL A 17 4.184 1.887 1.796 1.00 0.00 C ATOM 0 H VAL A 17 4.055 0.423 -0.444 1.00 0.00 H new ATOM 0 HA VAL A 17 5.795 2.552 -1.177 1.00 0.00 H new ATOM 0 HB VAL A 17 5.116 3.586 0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.691 3.709 0.476 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.652 3.788 -1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.822 2.278 -0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.511 2.474 2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.679 0.976 1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.075 1.626 2.367 1.00 0.00 H new ATOM 275 N GLY A 18 6.886 0.272 0.814 1.00 0.00 N ATOM 276 CA GLY A 18 8.072 -0.224 1.467 1.00 0.00 C ATOM 277 C GLY A 18 9.229 -0.348 0.498 1.00 0.00 C ATOM 278 O GLY A 18 10.385 -0.423 0.906 1.00 0.00 O ATOM 0 H GLY A 18 6.148 -0.420 0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.348 0.447 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.863 -1.197 1.912 1.00 0.00 H new ATOM 282 N GLU A 19 8.911 -0.360 -0.792 1.00 0.00 N ATOM 283 CA GLU A 19 9.925 -0.460 -1.832 1.00 0.00 C ATOM 284 C GLU A 19 10.329 0.927 -2.304 1.00 0.00 C ATOM 285 O GLU A 19 11.513 1.253 -2.382 1.00 0.00 O ATOM 286 CB GLU A 19 9.400 -1.257 -3.023 1.00 0.00 C ATOM 287 CG GLU A 19 8.963 -2.670 -2.684 1.00 0.00 C ATOM 288 CD GLU A 19 8.513 -3.438 -3.909 1.00 0.00 C ATOM 289 OE1 GLU A 19 9.383 -3.828 -4.719 1.00 0.00 O ATOM 290 OE2 GLU A 19 7.295 -3.652 -4.069 1.00 0.00 O ATOM 0 H GLU A 19 7.955 -0.301 -1.142 1.00 0.00 H new ATOM 0 HA GLU A 19 10.790 -0.973 -1.411 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.556 -0.723 -3.459 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.177 -1.303 -3.786 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.788 -3.200 -2.208 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.148 -2.633 -1.961 1.00 0.00 H new ATOM 297 N ILE A 20 9.331 1.748 -2.614 1.00 0.00 N ATOM 298 CA ILE A 20 9.576 3.091 -3.131 1.00 0.00 C ATOM 299 C ILE A 20 10.149 4.011 -2.059 1.00 0.00 C ATOM 300 O ILE A 20 10.595 5.120 -2.357 1.00 0.00 O ATOM 301 CB ILE A 20 8.298 3.717 -3.725 1.00 0.00 C ATOM 302 CG1 ILE A 20 7.171 3.740 -2.690 1.00 0.00 C ATOM 303 CG2 ILE A 20 7.870 2.954 -4.966 1.00 0.00 C ATOM 304 CD1 ILE A 20 5.860 4.279 -3.225 1.00 0.00 C ATOM 0 H ILE A 20 8.345 1.508 -2.516 1.00 0.00 H new ATOM 0 HA ILE A 20 10.312 2.985 -3.928 1.00 0.00 H new ATOM 0 HB ILE A 20 8.517 4.747 -4.007 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.012 2.728 -2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.483 4.347 -1.840 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.967 3.405 -5.377 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.666 2.993 -5.710 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.670 1.915 -4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.110 4.264 -2.434 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.002 5.303 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.523 3.659 -4.056 1.00 0.00 H new ATOM 316 N MET A 21 10.134 3.548 -0.813 1.00 0.00 N ATOM 317 CA MET A 21 10.782 4.273 0.272 1.00 0.00 C ATOM 318 C MET A 21 12.285 4.336 0.024 1.00 0.00 C ATOM 319 O MET A 21 12.923 5.363 0.245 1.00 0.00 O ATOM 320 CB MET A 21 10.498 3.604 1.622 1.00 0.00 C ATOM 321 CG MET A 21 11.173 4.289 2.805 1.00 0.00 C ATOM 322 SD MET A 21 10.721 3.549 4.387 1.00 0.00 S ATOM 323 CE MET A 21 8.962 3.884 4.423 1.00 0.00 C ATOM 0 H MET A 21 9.682 2.678 -0.531 1.00 0.00 H new ATOM 0 HA MET A 21 10.379 5.285 0.302 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.421 3.589 1.790 1.00 0.00 H new ATOM 0 HB3 MET A 21 10.828 2.566 1.579 1.00 0.00 H new ATOM 0 HG2 MET A 21 12.255 4.238 2.680 1.00 0.00 H new ATOM 0 HG3 MET A 21 10.902 5.345 2.812 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.607 3.856 5.453 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.771 4.870 4.000 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.436 3.130 3.838 1.00 0.00 H new ATOM 333 N ASN A 22 12.837 3.233 -0.464 1.00 0.00 N ATOM 334 CA ASN A 22 14.257 3.158 -0.791 1.00 0.00 C ATOM 335 C ASN A 22 14.462 3.201 -2.303 1.00 0.00 C ATOM 336 O ASN A 22 15.489 2.759 -2.816 1.00 0.00 O ATOM 337 CB ASN A 22 14.880 1.883 -0.209 1.00 0.00 C ATOM 338 CG ASN A 22 14.128 0.626 -0.606 1.00 0.00 C ATOM 339 OD1 ASN A 22 13.193 0.211 0.077 1.00 0.00 O ATOM 340 ND2 ASN A 22 14.543 0.001 -1.698 1.00 0.00 N ATOM 0 H ASN A 22 12.320 2.372 -0.643 1.00 0.00 H new ATOM 0 HA ASN A 22 14.754 4.021 -0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 22 15.914 1.803 -0.545 1.00 0.00 H new ATOM 0 HB3 ASN A 22 14.903 1.959 0.878 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.083 -0.858 -2.000 1.00 0.00 H new ATOM 0 HD22 ASN A 22 15.323 0.379 -2.237 1.00 0.00 H new ATOM 347 N SER A 23 13.477 3.734 -3.010 1.00 0.00 N ATOM 348 CA SER A 23 13.558 3.864 -4.456 1.00 0.00 C ATOM 349 C SER A 23 13.058 5.241 -4.884 1.00 0.00 C ATOM 350 O SER A 23 11.912 5.337 -5.363 1.00 0.00 O ATOM 351 CB SER A 23 12.737 2.763 -5.135 1.00 0.00 C ATOM 352 OG SER A 23 13.120 1.472 -4.673 1.00 0.00 O ATOM 353 OXT SER A 23 13.802 6.229 -4.699 1.00 0.00 O ATOM 0 H SER A 23 12.610 4.084 -2.604 1.00 0.00 H new ATOM 0 HA SER A 23 14.599 3.757 -4.763 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.677 2.923 -4.937 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.872 2.820 -6.215 1.00 0.00 H new ATOM 0 HG SER A 23 12.614 1.251 -3.864 1.00 0.00 H new