USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 2 TYR OH : rot 30:sc= -1.45! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.13 K(o=-1.1,f=-1.7!) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0144) USER MOD Single : A 15 THR OG1 : rot -31:sc= 0.324 USER MOD Single : A 16 HIS : no HE2:sc= 0.117 K(o=0.12,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.271 -0.711 -1.918 1.00 11.24 N ATOM 24 CA TYR A 2 -0.521 -1.281 -3.001 1.00 31.53 C ATOM 25 C TYR A 2 -1.361 -0.208 -3.686 1.00 11.34 C ATOM 26 O TYR A 2 -2.526 -0.431 -4.012 1.00 71.14 O ATOM 27 CB TYR A 2 -1.428 -2.391 -2.467 1.00 75.31 C ATOM 28 CG TYR A 2 -1.586 -3.555 -3.420 1.00 15.32 C ATOM 29 CD1 TYR A 2 -1.905 -3.346 -4.756 1.00 32.02 C ATOM 30 CD2 TYR A 2 -1.416 -4.863 -2.984 1.00 21.04 C ATOM 31 CE1 TYR A 2 -2.051 -4.406 -5.629 1.00 72.23 C ATOM 32 CE2 TYR A 2 -1.559 -5.929 -3.850 1.00 64.25 C ATOM 33 CZ TYR A 2 -1.877 -5.696 -5.172 1.00 43.31 C ATOM 34 OH TYR A 2 -2.020 -6.754 -6.039 1.00 61.44 O ATOM 0 HA TYR A 2 0.165 -1.703 -3.736 1.00 31.53 H new ATOM 0 HB2 TYR A 2 -1.023 -2.757 -1.524 1.00 75.31 H new ATOM 0 HB3 TYR A 2 -2.411 -1.973 -2.251 1.00 75.31 H new ATOM 0 HD1 TYR A 2 -2.041 -2.338 -5.118 1.00 32.02 H new ATOM 0 HD2 TYR A 2 -1.168 -5.049 -1.950 1.00 21.04 H new ATOM 0 HE1 TYR A 2 -2.300 -4.226 -6.664 1.00 72.23 H new ATOM 0 HE2 TYR A 2 -1.423 -6.940 -3.494 1.00 64.25 H new ATOM 0 HH TYR A 2 -1.770 -6.472 -6.943 1.00 61.44 H new ATOM 44 N GLU A 3 -0.759 0.958 -3.900 1.00 12.12 N ATOM 45 CA GLU A 3 -1.451 2.067 -4.546 1.00 14.13 C ATOM 46 C GLU A 3 -0.867 2.342 -5.928 1.00 41.03 C ATOM 47 O GLU A 3 -1.535 2.150 -6.945 1.00 45.31 O ATOM 48 CB GLU A 3 -1.360 3.327 -3.682 1.00 35.32 C ATOM 49 CG GLU A 3 -1.713 3.091 -2.223 1.00 21.22 C ATOM 50 CD GLU A 3 -1.456 4.308 -1.356 1.00 41.53 C ATOM 51 OE1 GLU A 3 -2.209 5.297 -1.485 1.00 21.44 O ATOM 52 OE2 GLU A 3 -0.503 4.274 -0.551 1.00 24.32 O ATOM 0 H GLU A 3 0.205 1.159 -3.636 1.00 12.12 H new ATOM 0 HA GLU A 3 -2.499 1.789 -4.662 1.00 14.13 H new ATOM 0 HB2 GLU A 3 -0.348 3.726 -3.742 1.00 35.32 H new ATOM 0 HB3 GLU A 3 -2.027 4.086 -4.090 1.00 35.32 H new ATOM 0 HG2 GLU A 3 -2.764 2.812 -2.148 1.00 21.22 H new ATOM 0 HG3 GLU A 3 -1.132 2.250 -1.844 1.00 21.22 H new ATOM 59 N ILE A 4 0.383 2.793 -5.957 1.00 33.51 N ATOM 60 CA ILE A 4 1.057 3.093 -7.213 1.00 42.45 C ATOM 61 C ILE A 4 2.383 2.347 -7.318 1.00 72.13 C ATOM 62 O ILE A 4 3.234 2.682 -8.143 1.00 31.00 O ATOM 63 CB ILE A 4 1.318 4.604 -7.365 1.00 21.31 C ATOM 64 CG1 ILE A 4 0.097 5.403 -6.905 1.00 60.11 C ATOM 65 CG2 ILE A 4 1.665 4.939 -8.808 1.00 11.22 C ATOM 66 CD1 ILE A 4 -1.165 5.073 -7.672 1.00 5.41 C ATOM 0 H ILE A 4 0.949 2.958 -5.125 1.00 33.51 H new ATOM 0 HA ILE A 4 0.394 2.764 -8.013 1.00 42.45 H new ATOM 0 HB ILE A 4 2.165 4.877 -6.736 1.00 21.31 H new ATOM 0 HG12 ILE A 4 -0.072 5.215 -5.845 1.00 60.11 H new ATOM 0 HG13 ILE A 4 0.309 6.467 -7.010 1.00 60.11 H new ATOM 0 HG21 ILE A 4 1.847 6.010 -8.899 1.00 11.22 H new ATOM 0 HG22 ILE A 4 2.561 4.393 -9.103 1.00 11.22 H new ATOM 0 HG23 ILE A 4 0.837 4.655 -9.457 1.00 11.22 H new ATOM 0 HD11 ILE A 4 -1.990 5.676 -7.293 1.00 5.41 H new ATOM 0 HD12 ILE A 4 -1.015 5.288 -8.730 1.00 5.41 H new ATOM 0 HD13 ILE A 4 -1.401 4.016 -7.547 1.00 5.41 H new ATOM 78 N THR A 5 2.552 1.331 -6.478 1.00 33.22 N ATOM 79 CA THR A 5 3.773 0.535 -6.476 1.00 10.53 C ATOM 80 C THR A 5 3.482 -0.920 -6.824 1.00 10.22 C ATOM 81 O THR A 5 4.022 -1.458 -7.791 1.00 23.44 O ATOM 82 CB THR A 5 4.479 0.593 -5.108 1.00 14.13 C ATOM 83 OG1 THR A 5 5.175 1.836 -4.968 1.00 3.32 O ATOM 84 CG2 THR A 5 5.456 -0.562 -4.954 1.00 64.11 C ATOM 0 H THR A 5 1.858 1.040 -5.790 1.00 33.22 H new ATOM 0 HA THR A 5 4.430 0.962 -7.234 1.00 10.53 H new ATOM 0 HB THR A 5 3.721 0.513 -4.329 1.00 14.13 H new ATOM 0 HG1 THR A 5 5.620 1.865 -4.095 1.00 3.32 H new ATOM 0 HG21 THR A 5 5.942 -0.500 -3.980 1.00 64.11 H new ATOM 0 HG22 THR A 5 4.918 -1.507 -5.031 1.00 64.11 H new ATOM 0 HG23 THR A 5 6.209 -0.509 -5.740 1.00 64.11 H new ATOM 92 N THR A 6 2.624 -1.553 -6.030 1.00 73.22 N ATOM 93 CA THR A 6 2.261 -2.947 -6.254 1.00 41.12 C ATOM 94 C THR A 6 1.020 -3.058 -7.132 1.00 51.32 C ATOM 95 O THR A 6 0.732 -4.120 -7.684 1.00 52.15 O ATOM 96 CB THR A 6 2.003 -3.681 -4.925 1.00 11.12 C ATOM 97 OG1 THR A 6 3.182 -3.653 -4.113 1.00 21.40 O ATOM 98 CG2 THR A 6 1.587 -5.123 -5.175 1.00 15.53 C ATOM 0 H THR A 6 2.167 -1.122 -5.226 1.00 73.22 H new ATOM 0 HA THR A 6 3.105 -3.415 -6.761 1.00 41.12 H new ATOM 0 HB THR A 6 1.192 -3.171 -4.405 1.00 11.12 H new ATOM 0 HG1 THR A 6 3.009 -4.120 -3.269 1.00 21.40 H new ATOM 0 HG21 THR A 6 1.410 -5.621 -4.222 1.00 15.53 H new ATOM 0 HG22 THR A 6 0.673 -5.140 -5.768 1.00 15.53 H new ATOM 0 HG23 THR A 6 2.379 -5.642 -5.714 1.00 15.53 H new ATOM 106 N ILE A 7 0.289 -1.955 -7.257 1.00 60.13 N ATOM 107 CA ILE A 7 -0.921 -1.929 -8.070 1.00 65.23 C ATOM 108 C ILE A 7 -0.599 -2.164 -9.542 1.00 63.22 C ATOM 109 O ILE A 7 -1.403 -2.733 -10.282 1.00 3.04 O ATOM 110 CB ILE A 7 -1.666 -0.589 -7.927 1.00 74.41 C ATOM 111 CG1 ILE A 7 -3.172 -0.830 -7.803 1.00 13.14 C ATOM 112 CG2 ILE A 7 -1.365 0.314 -9.114 1.00 31.04 C ATOM 113 CD1 ILE A 7 -3.908 0.295 -7.108 1.00 74.52 C ATOM 0 H ILE A 7 0.513 -1.068 -6.806 1.00 60.13 H new ATOM 0 HA ILE A 7 -1.562 -2.733 -7.708 1.00 65.23 H new ATOM 0 HB ILE A 7 -1.320 -0.092 -7.021 1.00 74.41 H new ATOM 0 HG12 ILE A 7 -3.593 -0.968 -8.799 1.00 13.14 H new ATOM 0 HG13 ILE A 7 -3.340 -1.757 -7.254 1.00 13.14 H new ATOM 0 HG21 ILE A 7 -1.899 1.257 -8.998 1.00 31.04 H new ATOM 0 HG22 ILE A 7 -0.293 0.507 -9.162 1.00 31.04 H new ATOM 0 HG23 ILE A 7 -1.687 -0.175 -10.034 1.00 31.04 H new ATOM 0 HD11 ILE A 7 -4.970 0.057 -7.055 1.00 74.52 H new ATOM 0 HD12 ILE A 7 -3.514 0.419 -6.100 1.00 74.52 H new ATOM 0 HD13 ILE A 7 -3.771 1.220 -7.668 1.00 74.52 H new ATOM 125 N HIS A 8 0.584 -1.724 -9.961 1.00 75.25 N ATOM 126 CA HIS A 8 1.014 -1.889 -11.346 1.00 14.25 C ATOM 127 C HIS A 8 2.151 -2.901 -11.444 1.00 50.12 C ATOM 128 O HIS A 8 2.686 -3.144 -12.525 1.00 72.30 O ATOM 129 CB HIS A 8 1.458 -0.546 -11.927 1.00 20.33 C ATOM 130 CG HIS A 8 0.579 -0.053 -13.034 1.00 52.51 C ATOM 131 ND1 HIS A 8 1.045 0.209 -14.305 1.00 52.23 N ATOM 132 CD2 HIS A 8 -0.746 0.226 -13.056 1.00 23.31 C ATOM 133 CE1 HIS A 8 0.045 0.629 -15.061 1.00 24.35 C ATOM 134 NE2 HIS A 8 -1.052 0.647 -14.326 1.00 54.23 N ATOM 0 H HIS A 8 1.261 -1.251 -9.362 1.00 75.25 H new ATOM 0 HA HIS A 8 0.168 -2.263 -11.922 1.00 14.25 H new ATOM 0 HB2 HIS A 8 1.476 0.197 -11.130 1.00 20.33 H new ATOM 0 HB3 HIS A 8 2.478 -0.640 -12.299 1.00 20.33 H new ATOM 0 HD2 HIS A 8 -1.434 0.134 -12.228 1.00 23.31 H new ATOM 0 HE1 HIS A 8 0.114 0.909 -16.102 1.00 24.35 H new ATOM 0 HE2 HIS A 8 -1.977 0.928 -14.650 1.00 54.23 H new ATOM 142 N ASN A 9 2.516 -3.487 -10.308 1.00 53.33 N ATOM 143 CA ASN A 9 3.591 -4.471 -10.267 1.00 74.50 C ATOM 144 C ASN A 9 3.035 -5.873 -10.035 1.00 64.50 C ATOM 145 O ASN A 9 3.546 -6.853 -10.579 1.00 62.42 O ATOM 146 CB ASN A 9 4.592 -4.118 -9.165 1.00 73.51 C ATOM 147 CG ASN A 9 5.123 -5.347 -8.451 1.00 54.42 C ATOM 148 OD1 ASN A 9 5.581 -6.297 -9.085 1.00 62.01 O ATOM 149 ND2 ASN A 9 5.062 -5.332 -7.125 1.00 1.13 N ATOM 0 H ASN A 9 2.083 -3.297 -9.404 1.00 53.33 H new ATOM 0 HA ASN A 9 4.101 -4.456 -11.230 1.00 74.50 H new ATOM 0 HB2 ASN A 9 5.425 -3.565 -9.598 1.00 73.51 H new ATOM 0 HB3 ASN A 9 4.114 -3.459 -8.441 1.00 73.51 H new ATOM 0 HD21 ASN A 9 5.403 -6.130 -6.590 1.00 1.13 H new ATOM 0 HD22 ASN A 9 4.674 -4.522 -6.641 1.00 1.13 H new ATOM 156 N LEU A 10 1.987 -5.962 -9.225 1.00 14.35 N ATOM 157 CA LEU A 10 1.360 -7.244 -8.920 1.00 44.34 C ATOM 158 C LEU A 10 0.065 -7.417 -9.707 1.00 63.42 C ATOM 159 O LEU A 10 -0.582 -8.462 -9.635 1.00 61.30 O ATOM 160 CB LEU A 10 1.078 -7.353 -7.421 1.00 1.31 C ATOM 161 CG LEU A 10 0.237 -8.552 -6.982 1.00 1.13 C ATOM 162 CD1 LEU A 10 0.831 -9.845 -7.518 1.00 31.33 C ATOM 163 CD2 LEU A 10 0.129 -8.601 -5.465 1.00 4.34 C ATOM 0 H LEU A 10 1.552 -5.161 -8.767 1.00 14.35 H new ATOM 0 HA LEU A 10 2.050 -8.036 -9.212 1.00 44.34 H new ATOM 0 HB2 LEU A 10 2.031 -7.391 -6.894 1.00 1.31 H new ATOM 0 HB3 LEU A 10 0.572 -6.443 -7.100 1.00 1.31 H new ATOM 0 HG LEU A 10 -0.766 -8.439 -7.394 1.00 1.13 H new ATOM 0 HD11 LEU A 10 0.219 -10.688 -7.196 1.00 31.33 H new ATOM 0 HD12 LEU A 10 0.855 -9.810 -8.607 1.00 31.33 H new ATOM 0 HD13 LEU A 10 1.845 -9.965 -7.136 1.00 31.33 H new ATOM 0 HD21 LEU A 10 -0.473 -9.461 -5.171 1.00 4.34 H new ATOM 0 HD22 LEU A 10 1.125 -8.690 -5.032 1.00 4.34 H new ATOM 0 HD23 LEU A 10 -0.343 -7.687 -5.104 1.00 4.34 H new ATOM 175 N PHE A 11 -0.306 -6.387 -10.460 1.00 72.31 N ATOM 176 CA PHE A 11 -1.524 -6.426 -11.262 1.00 65.31 C ATOM 177 C PHE A 11 -1.207 -6.231 -12.742 1.00 5.52 C ATOM 178 O PHE A 11 -2.088 -6.334 -13.595 1.00 63.03 O ATOM 179 CB PHE A 11 -2.504 -5.350 -10.792 1.00 42.41 C ATOM 180 CG PHE A 11 -3.884 -5.875 -10.515 1.00 44.45 C ATOM 181 CD1 PHE A 11 -4.184 -6.463 -9.297 1.00 61.05 C ATOM 182 CD2 PHE A 11 -4.880 -5.779 -11.473 1.00 74.40 C ATOM 183 CE1 PHE A 11 -5.452 -6.948 -9.041 1.00 14.32 C ATOM 184 CE2 PHE A 11 -6.151 -6.262 -11.222 1.00 11.12 C ATOM 185 CZ PHE A 11 -6.438 -6.846 -10.004 1.00 4.14 C ATOM 0 H PHE A 11 0.219 -5.515 -10.532 1.00 72.31 H new ATOM 0 HA PHE A 11 -1.983 -7.406 -11.133 1.00 65.31 H new ATOM 0 HB2 PHE A 11 -2.113 -4.884 -9.888 1.00 42.41 H new ATOM 0 HB3 PHE A 11 -2.566 -4.570 -11.551 1.00 42.41 H new ATOM 0 HD1 PHE A 11 -3.418 -6.543 -8.539 1.00 61.05 H new ATOM 0 HD2 PHE A 11 -4.661 -5.322 -12.427 1.00 74.40 H new ATOM 0 HE1 PHE A 11 -5.673 -7.407 -8.089 1.00 14.32 H new ATOM 0 HE2 PHE A 11 -6.918 -6.183 -11.978 1.00 11.12 H new ATOM 0 HZ PHE A 11 -7.431 -7.222 -9.804 1.00 4.14 H new ATOM 195 N ARG A 12 0.058 -5.946 -13.037 1.00 73.54 N ATOM 196 CA ARG A 12 0.492 -5.734 -14.413 1.00 35.20 C ATOM 197 C ARG A 12 -0.012 -6.853 -15.321 1.00 3.15 C ATOM 198 O ARG A 12 -0.371 -6.617 -16.474 1.00 64.24 O ATOM 199 CB ARG A 12 2.018 -5.654 -14.482 1.00 74.33 C ATOM 200 CG ARG A 12 2.721 -6.699 -13.632 1.00 5.13 C ATOM 201 CD ARG A 12 3.816 -7.408 -14.413 1.00 64.12 C ATOM 202 NE ARG A 12 3.277 -8.200 -15.515 1.00 71.04 N ATOM 203 CZ ARG A 12 4.029 -8.745 -16.465 1.00 75.14 C ATOM 204 NH1 ARG A 12 5.345 -8.585 -16.448 1.00 34.15 N ATOM 205 NH2 ARG A 12 3.464 -9.452 -17.436 1.00 32.54 N ATOM 0 H ARG A 12 0.799 -5.857 -12.342 1.00 73.54 H new ATOM 0 HA ARG A 12 0.070 -4.791 -14.760 1.00 35.20 H new ATOM 0 HB2 ARG A 12 2.333 -5.770 -15.519 1.00 74.33 H new ATOM 0 HB3 ARG A 12 2.336 -4.662 -14.161 1.00 74.33 H new ATOM 0 HG2 ARG A 12 3.151 -6.223 -12.751 1.00 5.13 H new ATOM 0 HG3 ARG A 12 1.994 -7.430 -13.277 1.00 5.13 H new ATOM 0 HD2 ARG A 12 4.517 -6.671 -14.805 1.00 64.12 H new ATOM 0 HD3 ARG A 12 4.378 -8.057 -13.741 1.00 64.12 H new ATOM 0 HE ARG A 12 2.268 -8.343 -15.558 1.00 71.04 H new ATOM 0 HH11 ARG A 12 5.783 -8.042 -15.704 1.00 34.15 H new ATOM 0 HH12 ARG A 12 5.919 -9.005 -17.179 1.00 34.15 H new ATOM 0 HH21 ARG A 12 2.452 -9.577 -17.453 1.00 32.54 H new ATOM 0 HH22 ARG A 12 4.042 -9.870 -18.165 1.00 32.54 H new ATOM 219 N LYS A 13 -0.035 -8.072 -14.792 1.00 2.54 N ATOM 220 CA LYS A 13 -0.494 -9.228 -15.552 1.00 53.40 C ATOM 221 C LYS A 13 -1.964 -9.079 -15.933 1.00 22.20 C ATOM 222 O LYS A 13 -2.344 -9.308 -17.082 1.00 41.42 O ATOM 223 CB LYS A 13 -0.294 -10.510 -14.741 1.00 44.11 C ATOM 224 CG LYS A 13 -0.877 -11.746 -15.403 1.00 52.14 C ATOM 225 CD LYS A 13 -0.303 -11.957 -16.794 1.00 63.21 C ATOM 226 CE LYS A 13 0.240 -13.368 -16.965 1.00 11.14 C ATOM 227 NZ LYS A 13 -0.836 -14.392 -16.863 1.00 32.24 N ATOM 0 H LYS A 13 0.259 -8.285 -13.839 1.00 2.54 H new ATOM 0 HA LYS A 13 0.096 -9.288 -16.466 1.00 53.40 H new ATOM 0 HB2 LYS A 13 0.773 -10.664 -14.578 1.00 44.11 H new ATOM 0 HB3 LYS A 13 -0.751 -10.384 -13.760 1.00 44.11 H new ATOM 0 HG2 LYS A 13 -0.671 -12.621 -14.787 1.00 52.14 H new ATOM 0 HG3 LYS A 13 -1.961 -11.649 -15.467 1.00 52.14 H new ATOM 0 HD2 LYS A 13 -1.076 -11.771 -17.540 1.00 63.21 H new ATOM 0 HD3 LYS A 13 0.494 -11.235 -16.973 1.00 63.21 H new ATOM 0 HE2 LYS A 13 0.732 -13.453 -17.934 1.00 11.14 H new ATOM 0 HE3 LYS A 13 0.998 -13.560 -16.205 1.00 11.14 H new ATOM 0 HZ1 LYS A 13 -0.449 -15.327 -17.102 1.00 32.24 H new ATOM 0 HZ2 LYS A 13 -1.208 -14.409 -15.892 1.00 32.24 H new ATOM 0 HZ3 LYS A 13 -1.603 -14.156 -17.524 1.00 32.24 H new ATOM 241 N LEU A 14 -2.786 -8.694 -14.963 1.00 24.31 N ATOM 242 CA LEU A 14 -4.214 -8.514 -15.197 1.00 51.41 C ATOM 243 C LEU A 14 -4.474 -7.271 -16.042 1.00 54.31 C ATOM 244 O LEU A 14 -5.246 -7.308 -17.001 1.00 61.44 O ATOM 245 CB LEU A 14 -4.959 -8.404 -13.866 1.00 35.32 C ATOM 246 CG LEU A 14 -4.934 -9.649 -12.978 1.00 72.33 C ATOM 247 CD1 LEU A 14 -5.812 -9.449 -11.753 1.00 1.04 C ATOM 248 CD2 LEU A 14 -5.383 -10.873 -13.764 1.00 22.25 C ATOM 0 H LEU A 14 -2.488 -8.501 -14.007 1.00 24.31 H new ATOM 0 HA LEU A 14 -4.581 -9.385 -15.741 1.00 51.41 H new ATOM 0 HB2 LEU A 14 -4.536 -7.572 -13.303 1.00 35.32 H new ATOM 0 HB3 LEU A 14 -5.999 -8.151 -14.074 1.00 35.32 H new ATOM 0 HG LEU A 14 -3.910 -9.812 -12.642 1.00 72.33 H new ATOM 0 HD11 LEU A 14 -5.782 -10.345 -11.133 1.00 1.04 H new ATOM 0 HD12 LEU A 14 -5.446 -8.598 -11.178 1.00 1.04 H new ATOM 0 HD13 LEU A 14 -6.838 -9.260 -12.068 1.00 1.04 H new ATOM 0 HD21 LEU A 14 -5.359 -11.750 -13.117 1.00 22.25 H new ATOM 0 HD22 LEU A 14 -6.398 -10.719 -14.129 1.00 22.25 H new ATOM 0 HD23 LEU A 14 -4.713 -11.028 -14.610 1.00 22.25 H new ATOM 260 N THR A 15 -3.824 -6.169 -15.681 1.00 41.21 N ATOM 261 CA THR A 15 -3.984 -4.915 -16.406 1.00 43.30 C ATOM 262 C THR A 15 -3.755 -5.110 -17.900 1.00 71.44 C ATOM 263 O THR A 15 -4.425 -4.491 -18.728 1.00 21.04 O ATOM 264 CB THR A 15 -3.013 -3.838 -15.886 1.00 42.34 C ATOM 265 OG1 THR A 15 -1.672 -4.160 -16.272 1.00 41.21 O ATOM 266 CG2 THR A 15 -3.096 -3.720 -14.372 1.00 43.30 C ATOM 0 H THR A 15 -3.181 -6.120 -14.890 1.00 41.21 H new ATOM 0 HA THR A 15 -5.008 -4.582 -16.239 1.00 43.30 H new ATOM 0 HB THR A 15 -3.297 -2.882 -16.325 1.00 42.34 H new ATOM 0 HG1 THR A 15 -1.571 -5.133 -16.324 1.00 41.21 H new ATOM 0 HG21 THR A 15 -2.401 -2.953 -14.028 1.00 43.30 H new ATOM 0 HG22 THR A 15 -4.111 -3.446 -14.083 1.00 43.30 H new ATOM 0 HG23 THR A 15 -2.835 -4.676 -13.918 1.00 43.30 H new ATOM 274 N HIS A 16 -2.805 -5.976 -18.241 1.00 34.03 N ATOM 275 CA HIS A 16 -2.489 -6.254 -19.637 1.00 75.42 C ATOM 276 C HIS A 16 -3.422 -7.321 -20.203 1.00 53.12 C ATOM 277 O HIS A 16 -3.686 -7.354 -21.405 1.00 54.42 O ATOM 278 CB HIS A 16 -1.036 -6.708 -19.773 1.00 4.05 C ATOM 279 CG HIS A 16 -0.072 -5.579 -19.971 1.00 2.22 C ATOM 280 ND1 HIS A 16 0.613 -4.983 -18.933 1.00 21.02 N ATOM 281 CD2 HIS A 16 0.321 -4.938 -21.096 1.00 43.41 C ATOM 282 CE1 HIS A 16 1.385 -4.023 -19.411 1.00 34.10 C ATOM 283 NE2 HIS A 16 1.226 -3.975 -20.721 1.00 64.34 N ATOM 0 H HIS A 16 -2.241 -6.497 -17.569 1.00 34.03 H new ATOM 0 HA HIS A 16 -2.629 -5.334 -20.205 1.00 75.42 H new ATOM 0 HB2 HIS A 16 -0.753 -7.264 -18.880 1.00 4.05 H new ATOM 0 HB3 HIS A 16 -0.956 -7.395 -20.615 1.00 4.05 H new ATOM 0 HD1 HIS A 16 0.536 -5.243 -17.950 1.00 21.02 H new ATOM 0 HD2 HIS A 16 -0.014 -5.145 -22.102 1.00 43.41 H new ATOM 0 HE1 HIS A 16 2.035 -3.386 -18.829 1.00 34.10 H new ATOM 291 N ARG A 17 -3.917 -8.191 -19.329 1.00 71.44 N ATOM 292 CA ARG A 17 -4.819 -9.260 -19.743 1.00 25.14 C ATOM 293 C ARG A 17 -6.267 -8.906 -19.417 1.00 63.13 C ATOM 294 O ARG A 17 -6.970 -8.310 -20.234 1.00 70.34 O ATOM 295 CB ARG A 17 -4.437 -10.573 -19.056 1.00 5.43 C ATOM 296 CG ARG A 17 -3.374 -11.364 -19.801 1.00 54.35 C ATOM 297 CD ARG A 17 -2.118 -10.536 -20.026 1.00 33.34 C ATOM 298 NE ARG A 17 -1.109 -11.268 -20.786 1.00 73.34 N ATOM 299 CZ ARG A 17 0.146 -10.856 -20.929 1.00 75.51 C ATOM 300 NH1 ARG A 17 0.543 -9.724 -20.365 1.00 64.42 N ATOM 301 NH2 ARG A 17 1.005 -11.578 -21.637 1.00 5.12 N ATOM 0 H ARG A 17 -3.709 -8.177 -18.330 1.00 71.44 H new ATOM 0 HA ARG A 17 -4.727 -9.382 -20.822 1.00 25.14 H new ATOM 0 HB2 ARG A 17 -4.078 -10.356 -18.050 1.00 5.43 H new ATOM 0 HB3 ARG A 17 -5.329 -11.190 -18.949 1.00 5.43 H new ATOM 0 HG2 ARG A 17 -3.123 -12.261 -19.235 1.00 54.35 H new ATOM 0 HG3 ARG A 17 -3.771 -11.694 -20.761 1.00 54.35 H new ATOM 0 HD2 ARG A 17 -2.378 -9.620 -20.557 1.00 33.34 H new ATOM 0 HD3 ARG A 17 -1.702 -10.239 -19.063 1.00 33.34 H new ATOM 0 HE ARG A 17 -1.383 -12.144 -21.232 1.00 73.34 H new ATOM 0 HH11 ARG A 17 -0.115 -9.167 -19.820 1.00 64.42 H new ATOM 0 HH12 ARG A 17 1.507 -9.410 -20.476 1.00 64.42 H new ATOM 0 HH21 ARG A 17 0.702 -12.450 -22.072 1.00 5.12 H new ATOM 0 HH22 ARG A 17 1.968 -11.261 -21.747 1.00 5.12 H new ATOM 315 N LEU A 18 -6.706 -9.277 -18.220 1.00 12.12 N ATOM 316 CA LEU A 18 -8.071 -8.999 -17.786 1.00 30.21 C ATOM 317 C LEU A 18 -8.077 -8.184 -16.497 1.00 13.41 C ATOM 318 O LEU A 18 -8.331 -8.714 -15.415 1.00 61.44 O ATOM 319 CB LEU A 18 -8.838 -10.307 -17.579 1.00 45.34 C ATOM 320 CG LEU A 18 -8.192 -11.321 -16.635 1.00 64.43 C ATOM 321 CD1 LEU A 18 -9.211 -11.845 -15.636 1.00 74.31 C ATOM 322 CD2 LEU A 18 -7.578 -12.469 -17.425 1.00 4.55 C ATOM 0 H LEU A 18 -6.137 -9.771 -17.532 1.00 12.12 H new ATOM 0 HA LEU A 18 -8.562 -8.416 -18.565 1.00 30.21 H new ATOM 0 HB2 LEU A 18 -9.830 -10.067 -17.198 1.00 45.34 H new ATOM 0 HB3 LEU A 18 -8.976 -10.782 -18.550 1.00 45.34 H new ATOM 0 HG LEU A 18 -7.397 -10.819 -16.083 1.00 64.43 H new ATOM 0 HD11 LEU A 18 -8.733 -12.566 -14.972 1.00 74.31 H new ATOM 0 HD12 LEU A 18 -9.604 -11.016 -15.048 1.00 74.31 H new ATOM 0 HD13 LEU A 18 -10.028 -12.330 -16.170 1.00 74.31 H new ATOM 0 HD21 LEU A 18 -7.123 -13.181 -16.737 1.00 4.55 H new ATOM 0 HD22 LEU A 18 -8.355 -12.969 -18.004 1.00 4.55 H new ATOM 0 HD23 LEU A 18 -6.817 -12.079 -18.101 1.00 4.55 H new ATOM 334 N PHE A 19 -7.799 -6.890 -16.620 1.00 23.11 N ATOM 335 CA PHE A 19 -7.773 -6.000 -15.465 1.00 34.32 C ATOM 336 C PHE A 19 -9.027 -6.179 -14.613 1.00 63.20 C ATOM 337 O PHE A 19 -8.961 -6.683 -13.491 1.00 53.45 O ATOM 338 CB PHE A 19 -7.655 -4.544 -15.919 1.00 11.13 C ATOM 339 CG PHE A 19 -7.257 -3.603 -14.817 1.00 73.25 C ATOM 340 CD1 PHE A 19 -6.234 -3.932 -13.943 1.00 71.22 C ATOM 341 CD2 PHE A 19 -7.907 -2.390 -14.656 1.00 71.13 C ATOM 342 CE1 PHE A 19 -5.865 -3.069 -12.929 1.00 13.32 C ATOM 343 CE2 PHE A 19 -7.542 -1.522 -13.644 1.00 74.42 C ATOM 344 CZ PHE A 19 -6.521 -1.863 -12.779 1.00 12.43 C ATOM 0 H PHE A 19 -7.589 -6.434 -17.508 1.00 23.11 H new ATOM 0 HA PHE A 19 -6.903 -6.256 -14.860 1.00 34.32 H new ATOM 0 HB2 PHE A 19 -6.921 -4.481 -16.723 1.00 11.13 H new ATOM 0 HB3 PHE A 19 -8.610 -4.222 -16.333 1.00 11.13 H new ATOM 0 HD1 PHE A 19 -5.719 -4.874 -14.055 1.00 71.22 H new ATOM 0 HD2 PHE A 19 -8.708 -2.120 -15.329 1.00 71.13 H new ATOM 0 HE1 PHE A 19 -5.065 -3.337 -12.255 1.00 13.32 H new ATOM 0 HE2 PHE A 19 -8.055 -0.578 -13.530 1.00 74.42 H new ATOM 0 HZ PHE A 19 -6.236 -1.187 -11.986 1.00 12.43 H new