USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 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 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -23:sc=-0.00602! USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 13 THR OG1 : rot -122:sc= 1.24 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.558 0.331 -0.712 1.00 52.33 N ATOM 2 CA GLY A 1 1.565 -0.292 -2.029 1.00 13.24 C ATOM 3 C GLY A 1 2.647 -1.340 -2.094 1.00 53.32 C ATOM 4 O GLY A 1 3.355 -1.509 -1.115 1.00 23.12 O ATOM 0 H2 GLY A 1 0.810 1.053 -0.673 1.00 52.33 H new ATOM 0 HA2 GLY A 1 0.595 -0.745 -2.232 1.00 13.24 H new ATOM 0 HA3 GLY A 1 1.731 0.463 -2.797 1.00 13.24 H new ATOM 8 N LEU A 2 2.773 -2.057 -3.234 1.00 51.03 N ATOM 9 CA LEU A 2 3.767 -3.124 -3.364 1.00 44.44 C ATOM 10 C LEU A 2 4.547 -2.910 -4.643 1.00 10.23 C ATOM 11 O LEU A 2 4.777 -3.860 -5.375 1.00 2.43 O ATOM 12 CB LEU A 2 3.028 -4.493 -3.360 1.00 63.21 C ATOM 13 CG LEU A 2 2.171 -4.747 -2.082 1.00 45.35 C ATOM 14 CD1 LEU A 2 1.261 -5.990 -2.293 1.00 34.30 C ATOM 15 CD2 LEU A 2 3.054 -4.958 -0.819 1.00 33.14 C ATOM 0 H LEU A 2 2.200 -1.911 -4.065 1.00 51.03 H new ATOM 0 HA LEU A 2 4.471 -3.113 -2.532 1.00 44.44 H new ATOM 0 HB2 LEU A 2 2.381 -4.548 -4.236 1.00 63.21 H new ATOM 0 HB3 LEU A 2 3.763 -5.292 -3.457 1.00 63.21 H new ATOM 0 HG LEU A 2 1.560 -3.860 -1.917 1.00 45.35 H new ATOM 0 HD11 LEU A 2 0.665 -6.161 -1.396 1.00 34.30 H new ATOM 0 HD12 LEU A 2 0.599 -5.816 -3.141 1.00 34.30 H new ATOM 0 HD13 LEU A 2 1.880 -6.865 -2.490 1.00 34.30 H new ATOM 0 HD21 LEU A 2 2.415 -5.131 0.047 1.00 33.14 H new ATOM 0 HD22 LEU A 2 3.704 -5.820 -0.969 1.00 33.14 H new ATOM 0 HD23 LEU A 2 3.663 -4.070 -0.648 1.00 33.14 H new ATOM 27 N SER A 3 4.945 -1.647 -4.924 1.00 3.51 N ATOM 28 CA SER A 3 5.559 -1.319 -6.211 1.00 0.24 C ATOM 29 C SER A 3 6.335 -0.016 -6.096 1.00 35.44 C ATOM 30 O SER A 3 6.476 0.458 -4.978 1.00 13.02 O ATOM 31 CB SER A 3 4.397 -1.239 -7.242 1.00 33.22 C ATOM 32 OG SER A 3 3.558 -2.405 -7.221 1.00 35.03 O ATOM 0 H SER A 3 4.850 -0.859 -4.283 1.00 3.51 H new ATOM 0 HA SER A 3 6.280 -2.070 -6.532 1.00 0.24 H new ATOM 0 HB2 SER A 3 3.792 -0.357 -7.034 1.00 33.22 H new ATOM 0 HB3 SER A 3 4.812 -1.112 -8.242 1.00 33.22 H new ATOM 0 HG SER A 3 4.061 -3.163 -6.856 1.00 35.03 H new ATOM 38 N GLN A 4 6.839 0.557 -7.220 1.00 61.55 N ATOM 39 CA GLN A 4 7.616 1.790 -7.209 1.00 40.32 C ATOM 40 C GLN A 4 6.935 2.870 -8.044 1.00 10.25 C ATOM 41 O GLN A 4 7.555 3.479 -8.914 1.00 51.32 O ATOM 42 CB GLN A 4 9.028 1.534 -7.740 1.00 34.23 C ATOM 43 CG GLN A 4 9.054 0.771 -9.054 1.00 63.13 C ATOM 44 CD GLN A 4 10.024 1.367 -10.056 1.00 15.43 C ATOM 45 OE1 GLN A 4 9.615 1.952 -11.060 1.00 24.22 O ATOM 46 NE2 GLN A 4 11.316 1.223 -9.787 1.00 50.13 N ATOM 0 H GLN A 4 6.709 0.164 -8.152 1.00 61.55 H new ATOM 0 HA GLN A 4 7.681 2.139 -6.178 1.00 40.32 H new ATOM 0 HB2 GLN A 4 9.536 2.489 -7.874 1.00 34.23 H new ATOM 0 HB3 GLN A 4 9.592 0.975 -6.994 1.00 34.23 H new ATOM 0 HG2 GLN A 4 9.328 -0.266 -8.862 1.00 63.13 H new ATOM 0 HG3 GLN A 4 8.053 0.762 -9.484 1.00 63.13 H new ATOM 0 HE21 GLN A 4 11.609 0.731 -8.943 1.00 50.13 H new ATOM 0 HE22 GLN A 4 12.015 1.605 -10.424 1.00 50.13 H new ATOM 55 N GLY A 5 5.654 3.102 -7.771 1.00 62.02 N ATOM 56 CA GLY A 5 4.910 4.108 -8.506 1.00 0.21 C ATOM 57 C GLY A 5 5.234 5.517 -8.050 1.00 31.03 C ATOM 58 O GLY A 5 6.385 5.829 -7.744 1.00 52.44 O ATOM 0 H GLY A 5 5.119 2.611 -7.054 1.00 62.02 H new ATOM 0 HA2 GLY A 5 5.130 4.014 -9.569 1.00 0.21 H new ATOM 0 HA3 GLY A 5 3.842 3.927 -8.385 1.00 0.21 H new ATOM 62 N VAL A 6 4.217 6.371 -8.004 1.00 55.35 N ATOM 63 CA VAL A 6 4.398 7.755 -7.583 1.00 45.20 C ATOM 64 C VAL A 6 3.716 8.016 -6.245 1.00 51.41 C ATOM 65 O VAL A 6 4.160 8.858 -5.465 1.00 22.11 O ATOM 66 CB VAL A 6 3.844 8.739 -8.631 1.00 34.44 C ATOM 67 CG1 VAL A 6 4.310 8.352 -10.026 1.00 3.22 C ATOM 68 CG2 VAL A 6 2.325 8.788 -8.562 1.00 53.12 C ATOM 0 H VAL A 6 3.258 6.128 -8.253 1.00 55.35 H new ATOM 0 HA VAL A 6 5.471 7.916 -7.478 1.00 45.20 H new ATOM 0 HB VAL A 6 4.228 9.735 -8.409 1.00 34.44 H new ATOM 0 HG11 VAL A 6 3.909 9.058 -10.753 1.00 3.22 H new ATOM 0 HG12 VAL A 6 5.399 8.371 -10.064 1.00 3.22 H new ATOM 0 HG13 VAL A 6 3.957 7.348 -10.262 1.00 3.22 H new ATOM 0 HG21 VAL A 6 1.949 9.488 -9.309 1.00 53.12 H new ATOM 0 HG22 VAL A 6 1.920 7.795 -8.758 1.00 53.12 H new ATOM 0 HG23 VAL A 6 2.016 9.116 -7.569 1.00 53.12 H new ATOM 78 N GLU A 7 2.598 7.337 -5.877 1.00 31.43 N ATOM 79 CA GLU A 7 1.882 7.658 -4.635 1.00 72.52 C ATOM 80 C GLU A 7 2.364 6.698 -3.561 1.00 32.21 C ATOM 81 O GLU A 7 2.226 5.510 -3.809 1.00 74.14 O ATOM 82 CB GLU A 7 0.324 7.628 -4.766 1.00 52.34 C ATOM 83 CG GLU A 7 -0.234 6.555 -5.742 1.00 20.02 C ATOM 84 CD GLU A 7 -1.716 6.324 -5.585 1.00 44.12 C ATOM 85 OE1 GLU A 7 -2.428 7.243 -5.097 1.00 44.44 O ATOM 86 OE2 GLU A 7 -2.185 5.212 -5.955 1.00 24.43 O ATOM 0 H GLU A 7 2.186 6.578 -6.419 1.00 31.43 H new ATOM 0 HA GLU A 7 2.110 8.691 -4.371 1.00 72.52 H new ATOM 0 HB2 GLU A 7 -0.105 7.457 -3.779 1.00 52.34 H new ATOM 0 HB3 GLU A 7 -0.017 8.609 -5.096 1.00 52.34 H new ATOM 0 HG2 GLU A 7 -0.027 6.863 -6.767 1.00 20.02 H new ATOM 0 HG3 GLU A 7 0.293 5.615 -5.579 1.00 20.02 H new ATOM 93 N PRO A 8 2.941 7.096 -2.391 1.00 75.42 N ATOM 94 CA PRO A 8 3.454 6.104 -1.456 1.00 40.35 C ATOM 95 C PRO A 8 2.339 5.473 -0.663 1.00 2.25 C ATOM 96 O PRO A 8 1.245 6.015 -0.687 1.00 63.44 O ATOM 97 CB PRO A 8 4.343 6.984 -0.546 1.00 33.32 C ATOM 98 CG PRO A 8 3.612 8.345 -0.559 1.00 25.42 C ATOM 99 CD PRO A 8 3.118 8.494 -2.021 1.00 4.50 C ATOM 0 HA PRO A 8 3.973 5.271 -1.930 1.00 40.35 H new ATOM 0 HB2 PRO A 8 4.418 6.576 0.462 1.00 33.32 H new ATOM 0 HB3 PRO A 8 5.359 7.067 -0.933 1.00 33.32 H new ATOM 0 HG2 PRO A 8 2.781 8.358 0.146 1.00 25.42 H new ATOM 0 HG3 PRO A 8 4.280 9.159 -0.279 1.00 25.42 H new ATOM 0 HD2 PRO A 8 2.189 9.060 -2.088 1.00 4.50 H new ATOM 0 HD3 PRO A 8 3.847 9.000 -2.654 1.00 4.50 H new ATOM 107 N ASP A 9 2.606 4.350 0.049 1.00 64.13 N ATOM 108 CA ASP A 9 1.593 3.762 0.927 1.00 4.31 C ATOM 109 C ASP A 9 1.889 4.191 2.348 1.00 23.02 C ATOM 110 O ASP A 9 1.049 4.850 2.941 1.00 3.14 O ATOM 111 CB ASP A 9 1.539 2.212 0.845 1.00 13.51 C ATOM 112 CG ASP A 9 1.509 1.678 -0.568 1.00 44.43 C ATOM 113 OD1 ASP A 9 1.444 2.455 -1.508 1.00 44.54 O ATOM 0 H ASP A 9 3.496 3.851 0.027 1.00 64.13 H new ATOM 0 HA ASP A 9 0.617 4.120 0.599 1.00 4.31 H new ATOM 0 HB2 ASP A 9 2.406 1.800 1.361 1.00 13.51 H new ATOM 0 HB3 ASP A 9 0.654 1.860 1.376 1.00 13.51 H new ATOM 118 N ILE A 10 3.073 3.830 2.909 1.00 23.13 N ATOM 119 CA ILE A 10 3.374 4.131 4.311 1.00 44.13 C ATOM 120 C ILE A 10 4.862 4.401 4.464 1.00 74.41 C ATOM 121 O ILE A 10 5.215 5.515 4.819 1.00 74.13 O ATOM 122 CB ILE A 10 2.927 3.001 5.298 1.00 64.14 C ATOM 123 CG1 ILE A 10 1.482 2.507 4.986 1.00 42.52 C ATOM 124 CG2 ILE A 10 3.067 3.495 6.767 1.00 61.32 C ATOM 125 CD1 ILE A 10 0.997 1.364 5.917 1.00 44.25 C ATOM 0 H ILE A 10 3.816 3.339 2.412 1.00 23.13 H new ATOM 0 HA ILE A 10 2.797 5.017 4.578 1.00 44.13 H new ATOM 0 HB ILE A 10 3.583 2.141 5.163 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.794 3.348 5.070 1.00 42.52 H new ATOM 0 HG13 ILE A 10 1.441 2.164 3.952 1.00 42.52 H new ATOM 0 HG21 ILE A 10 2.754 2.704 7.448 1.00 61.32 H new ATOM 0 HG22 ILE A 10 4.107 3.755 6.966 1.00 61.32 H new ATOM 0 HG23 ILE A 10 2.438 4.373 6.917 1.00 61.32 H new ATOM 0 HD11 ILE A 10 -0.016 1.074 5.639 1.00 44.25 H new ATOM 0 HD12 ILE A 10 1.661 0.506 5.816 1.00 44.25 H new ATOM 0 HD13 ILE A 10 1.005 1.709 6.951 1.00 44.25 H new ATOM 137 N GLY A 11 5.748 3.405 4.215 1.00 45.12 N ATOM 138 CA GLY A 11 7.180 3.608 4.412 1.00 33.40 C ATOM 139 C GLY A 11 7.804 3.999 3.095 1.00 42.15 C ATOM 140 O GLY A 11 7.533 5.099 2.641 1.00 31.41 O ATOM 0 H GLY A 11 5.490 2.475 3.884 1.00 45.12 H new ATOM 0 HA2 GLY A 11 7.352 4.386 5.156 1.00 33.40 H new ATOM 0 HA3 GLY A 11 7.641 2.696 4.792 1.00 33.40 H new ATOM 144 N GLN A 12 8.630 3.120 2.477 1.00 74.02 N ATOM 145 CA GLN A 12 9.325 3.463 1.235 1.00 61.54 C ATOM 146 C GLN A 12 8.793 2.535 0.169 1.00 32.13 C ATOM 147 O GLN A 12 9.569 1.857 -0.486 1.00 30.04 O ATOM 148 CB GLN A 12 10.854 3.312 1.480 1.00 11.51 C ATOM 149 CG GLN A 12 11.340 4.287 2.591 1.00 23.33 C ATOM 150 CD GLN A 12 12.622 3.844 3.258 1.00 53.42 C ATOM 151 OE1 GLN A 12 13.316 2.987 2.733 1.00 2.11 O ATOM 152 NE2 GLN A 12 12.958 4.418 4.435 1.00 40.13 N ATOM 0 H GLN A 12 8.823 2.180 2.823 1.00 74.02 H new ATOM 0 HA GLN A 12 9.156 4.489 0.909 1.00 61.54 H new ATOM 0 HB2 GLN A 12 11.080 2.285 1.768 1.00 11.51 H new ATOM 0 HB3 GLN A 12 11.395 3.510 0.555 1.00 11.51 H new ATOM 0 HG2 GLN A 12 11.487 5.276 2.157 1.00 23.33 H new ATOM 0 HG3 GLN A 12 10.560 4.383 3.347 1.00 23.33 H new ATOM 0 HE21 GLN A 12 12.355 5.131 4.845 1.00 40.13 H new ATOM 0 HE22 GLN A 12 13.815 4.138 4.913 1.00 40.13 H new ATOM 161 N THR A 13 7.449 2.507 0.007 1.00 64.54 N ATOM 162 CA THR A 13 6.821 1.635 -0.983 1.00 63.35 C ATOM 163 C THR A 13 5.694 2.395 -1.637 1.00 54.21 C ATOM 164 O THR A 13 5.268 3.389 -1.071 1.00 41.50 O ATOM 165 CB THR A 13 6.319 0.311 -0.353 1.00 63.15 C ATOM 166 OG1 THR A 13 5.927 -0.565 -1.425 1.00 50.42 O ATOM 167 CG2 THR A 13 5.122 0.545 0.603 1.00 14.52 C ATOM 0 H THR A 13 6.796 3.075 0.547 1.00 64.54 H new ATOM 0 HA THR A 13 7.560 1.351 -1.732 1.00 63.35 H new ATOM 0 HB THR A 13 7.120 -0.129 0.241 1.00 63.15 H new ATOM 0 HG1 THR A 13 4.985 -0.813 -1.317 1.00 50.42 H new ATOM 0 HG21 THR A 13 4.800 -0.408 1.023 1.00 14.52 H new ATOM 0 HG22 THR A 13 5.425 1.213 1.409 1.00 14.52 H new ATOM 0 HG23 THR A 13 4.297 0.994 0.050 1.00 14.52 H new ATOM 175 N TYR A 14 5.229 1.957 -2.828 1.00 32.22 N ATOM 176 CA TYR A 14 4.296 2.766 -3.610 1.00 21.25 C ATOM 177 C TYR A 14 3.383 1.881 -4.437 1.00 62.25 C ATOM 178 O TYR A 14 3.668 0.700 -4.549 1.00 33.35 O ATOM 179 CB TYR A 14 5.139 3.686 -4.535 1.00 23.20 C ATOM 180 CG TYR A 14 6.035 4.751 -3.881 1.00 33.24 C ATOM 181 CD1 TYR A 14 7.224 4.399 -3.231 1.00 74.12 C ATOM 182 CD2 TYR A 14 5.698 6.105 -3.968 1.00 63.22 C ATOM 183 CE1 TYR A 14 8.008 5.366 -2.597 1.00 64.43 C ATOM 184 CE2 TYR A 14 6.516 7.085 -3.398 1.00 4.05 C ATOM 185 CZ TYR A 14 7.661 6.721 -2.689 1.00 43.54 C ATOM 186 OH TYR A 14 8.439 7.716 -2.090 1.00 65.13 O ATOM 0 H TYR A 14 5.484 1.066 -3.253 1.00 32.22 H new ATOM 0 HA TYR A 14 3.664 3.360 -2.949 1.00 21.25 H new ATOM 0 HB2 TYR A 14 5.775 3.048 -5.149 1.00 23.20 H new ATOM 0 HB3 TYR A 14 4.453 4.197 -5.210 1.00 23.20 H new ATOM 0 HD1 TYR A 14 7.539 3.366 -3.220 1.00 74.12 H new ATOM 0 HD2 TYR A 14 4.794 6.398 -4.482 1.00 63.22 H new ATOM 0 HE1 TYR A 14 8.882 5.069 -2.036 1.00 64.43 H new ATOM 0 HE2 TYR A 14 6.260 8.129 -3.507 1.00 4.05 H new ATOM 0 HH TYR A 14 8.039 8.593 -2.264 1.00 65.13 H new ATOM 196 N PHE A 15 2.277 2.424 -5.005 1.00 13.41 N ATOM 197 CA PHE A 15 1.321 1.598 -5.756 1.00 21.42 C ATOM 198 C PHE A 15 1.786 1.367 -7.179 1.00 40.41 C ATOM 199 O PHE A 15 2.802 1.926 -7.554 1.00 64.44 O ATOM 200 CB PHE A 15 -0.092 2.246 -5.706 1.00 31.45 C ATOM 201 CG PHE A 15 -0.655 2.188 -4.277 1.00 1.44 C ATOM 202 CD1 PHE A 15 -1.209 0.989 -3.808 1.00 51.11 C ATOM 203 CD2 PHE A 15 -0.641 3.303 -3.433 1.00 33.33 C ATOM 204 CE1 PHE A 15 -1.783 0.922 -2.536 1.00 24.34 C ATOM 205 CE2 PHE A 15 -1.231 3.246 -2.166 1.00 4.31 C ATOM 206 CZ PHE A 15 -1.805 2.055 -1.717 1.00 30.20 C ATOM 0 H PHE A 15 2.035 3.414 -4.955 1.00 13.41 H new ATOM 0 HA PHE A 15 1.263 0.617 -5.285 1.00 21.42 H new ATOM 0 HB2 PHE A 15 -0.037 3.282 -6.041 1.00 31.45 H new ATOM 0 HB3 PHE A 15 -0.763 1.726 -6.390 1.00 31.45 H new ATOM 0 HD1 PHE A 15 -1.192 0.110 -4.435 1.00 51.11 H new ATOM 0 HD2 PHE A 15 -0.170 4.217 -3.763 1.00 33.33 H new ATOM 0 HE1 PHE A 15 -2.210 -0.006 -2.185 1.00 24.34 H new ATOM 0 HE2 PHE A 15 -1.243 4.123 -1.535 1.00 4.31 H new ATOM 0 HZ PHE A 15 -2.264 2.009 -0.741 1.00 30.20 H new ATOM 216 N GLU A 16 1.073 0.527 -7.973 1.00 23.33 N ATOM 217 CA GLU A 16 1.515 0.172 -9.331 1.00 1.43 C ATOM 218 C GLU A 16 0.898 1.156 -10.317 1.00 32.22 C ATOM 219 O GLU A 16 0.227 2.074 -9.868 1.00 53.13 O ATOM 220 CB GLU A 16 1.128 -1.327 -9.574 1.00 52.33 C ATOM 221 CG GLU A 16 2.125 -2.186 -10.407 1.00 2.14 C ATOM 222 CD GLU A 16 1.715 -3.637 -10.349 1.00 54.33 C ATOM 223 OE1 GLU A 16 0.697 -3.991 -11.006 1.00 22.14 O ATOM 224 OE2 GLU A 16 2.400 -4.432 -9.649 1.00 12.24 O ATOM 0 H GLU A 16 0.196 0.089 -7.691 1.00 23.33 H new ATOM 0 HA GLU A 16 2.594 0.251 -9.468 1.00 1.43 H new ATOM 0 HB2 GLU A 16 0.997 -1.805 -8.603 1.00 52.33 H new ATOM 0 HB3 GLU A 16 0.160 -1.351 -10.074 1.00 52.33 H new ATOM 0 HG2 GLU A 16 2.140 -1.843 -11.442 1.00 2.14 H new ATOM 0 HG3 GLU A 16 3.136 -2.068 -10.017 1.00 2.14 H new ATOM 231 N GLU A 17 1.111 0.983 -11.648 1.00 25.50 N ATOM 232 CA GLU A 17 0.572 1.864 -12.677 1.00 5.12 C ATOM 233 C GLU A 17 -0.641 1.233 -13.353 1.00 33.01 C ATOM 234 O GLU A 17 -0.806 1.326 -14.569 1.00 61.12 O ATOM 235 CB GLU A 17 1.645 2.181 -13.722 1.00 33.45 C ATOM 236 CG GLU A 17 2.259 0.945 -14.357 1.00 20.31 C ATOM 237 CD GLU A 17 3.332 1.283 -15.374 1.00 13.42 C ATOM 238 OE1 GLU A 17 3.585 2.487 -15.590 1.00 12.35 O ATOM 239 OE2 GLU A 17 3.918 0.346 -15.954 1.00 35.42 O ATOM 0 H GLU A 17 1.669 0.216 -12.024 1.00 25.50 H new ATOM 0 HA GLU A 17 0.257 2.791 -12.197 1.00 5.12 H new ATOM 0 HB2 GLU A 17 1.207 2.801 -14.504 1.00 33.45 H new ATOM 0 HB3 GLU A 17 2.434 2.769 -13.253 1.00 33.45 H new ATOM 0 HG2 GLU A 17 2.688 0.316 -13.577 1.00 20.31 H new ATOM 0 HG3 GLU A 17 1.475 0.363 -14.841 1.00 20.31 H new ATOM 246 N SER A 18 -1.488 0.590 -12.555 1.00 11.40 N ATOM 247 CA SER A 18 -2.685 -0.060 -13.076 1.00 23.43 C ATOM 248 C SER A 18 -3.704 0.973 -13.546 1.00 61.21 C ATOM 249 O SER A 18 -3.708 2.113 -13.082 1.00 21.03 O ATOM 250 CB SER A 18 -3.309 -0.959 -12.006 1.00 42.31 C ATOM 251 OG SER A 18 -2.731 -2.253 -12.026 1.00 50.51 O ATOM 0 H SER A 18 -1.367 0.505 -11.546 1.00 11.40 H new ATOM 0 HA SER A 18 -2.394 -0.671 -13.930 1.00 23.43 H new ATOM 0 HB2 SER A 18 -3.169 -0.510 -11.023 1.00 42.31 H new ATOM 0 HB3 SER A 18 -4.384 -1.035 -12.172 1.00 42.31 H new ATOM 0 HG SER A 18 -3.146 -2.807 -11.332 1.00 50.51 H new ATOM 257 N ARG A 19 -4.567 0.565 -14.471 1.00 22.00 N ATOM 258 CA ARG A 19 -5.590 1.455 -15.006 1.00 74.51 C ATOM 259 C ARG A 19 -6.876 1.309 -14.246 1.00 0.00 C ATOM 260 O ARG A 19 -7.685 2.236 -14.222 1.00 0.00 O ATOM 261 CB ARG A 19 -5.827 1.161 -16.489 1.00 1.03 C ATOM 262 CG ARG A 19 -4.927 1.958 -17.419 1.00 1.24 C ATOM 263 CD ARG A 19 -4.519 1.141 -18.635 1.00 2.34 C ATOM 264 NE ARG A 19 -4.703 1.883 -19.879 1.00 72.01 N ATOM 265 CZ ARG A 19 -3.971 2.937 -20.222 1.00 63.20 C ATOM 266 NH1 ARG A 19 -3.010 3.370 -19.418 1.00 44.20 N ATOM 267 NH2 ARG A 19 -4.199 3.559 -21.372 1.00 3.14 N ATOM 268 OXT ARG A 19 -7.141 0.175 -13.595 1.00 0.00 O ATOM 0 H ARG A 19 -4.578 -0.376 -14.865 1.00 22.00 H new ATOM 0 HA ARG A 19 -5.237 2.480 -14.897 1.00 74.51 H new ATOM 0 HB2 ARG A 19 -5.671 0.097 -16.669 1.00 1.03 H new ATOM 0 HB3 ARG A 19 -6.868 1.376 -16.732 1.00 1.03 H new ATOM 0 HG2 ARG A 19 -5.445 2.861 -17.743 1.00 1.24 H new ATOM 0 HG3 ARG A 19 -4.036 2.278 -16.879 1.00 1.24 H new ATOM 0 HD2 ARG A 19 -3.474 0.846 -18.540 1.00 2.34 H new ATOM 0 HD3 ARG A 19 -5.107 0.224 -18.670 1.00 2.34 H new ATOM 0 HE ARG A 19 -5.434 1.575 -20.520 1.00 72.01 H new ATOM 0 HH11 ARG A 19 -2.831 2.894 -18.534 1.00 44.20 H new ATOM 0 HH12 ARG A 19 -2.449 4.180 -19.683 1.00 44.20 H new ATOM 0 HH21 ARG A 19 -4.937 3.228 -21.993 1.00 3.14 H new ATOM 0 HH22 ARG A 19 -3.636 4.368 -21.634 1.00 3.14 H new TER 282 ARG A 19