USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 12 LYS NZ :NH3+ 137:sc= -0.452 (180deg=-1.9!) USER MOD Set 1.2: A 13 ASN : amide:sc= 0 X(o=-0.45,f=-0.65) USER MOD Single : A 1 PHE N :NH3+ -168:sc= -0.0132 (180deg=-0.205) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -81:sc= 1.22 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.588 0.244 -0.410 1.00 23.15 N ATOM 2 CA PHE A 1 2.684 0.302 -1.370 1.00 60.20 C ATOM 3 C PHE A 1 3.110 -1.101 -1.795 1.00 11.35 C ATOM 4 O PHE A 1 3.506 -1.322 -2.940 1.00 4.44 O ATOM 5 CB PHE A 1 3.877 1.050 -0.771 1.00 32.44 C ATOM 6 CG PHE A 1 4.615 1.897 -1.767 1.00 65.41 C ATOM 7 CD1 PHE A 1 4.104 3.119 -2.172 1.00 32.05 C ATOM 8 CD2 PHE A 1 5.821 1.470 -2.300 1.00 24.02 C ATOM 9 CE1 PHE A 1 4.781 3.901 -3.088 1.00 42.11 C ATOM 10 CE2 PHE A 1 6.503 2.248 -3.216 1.00 64.12 C ATOM 11 CZ PHE A 1 5.982 3.464 -3.612 1.00 1.32 C ATOM 0 H1 PHE A 1 1.181 1.194 -0.290 1.00 23.15 H new ATOM 0 H2 PHE A 1 0.854 -0.405 -0.759 1.00 23.15 H new ATOM 0 H3 PHE A 1 1.946 -0.098 0.505 1.00 23.15 H new ATOM 0 HA PHE A 1 2.333 0.839 -2.251 1.00 60.20 H new ATOM 0 HB2 PHE A 1 3.526 1.684 0.044 1.00 32.44 H new ATOM 0 HB3 PHE A 1 4.568 0.327 -0.338 1.00 32.44 H new ATOM 0 HD1 PHE A 1 3.165 3.465 -1.767 1.00 32.05 H new ATOM 0 HD2 PHE A 1 6.232 0.519 -1.996 1.00 24.02 H new ATOM 0 HE1 PHE A 1 4.372 4.853 -3.394 1.00 42.11 H new ATOM 0 HE2 PHE A 1 7.443 1.905 -3.622 1.00 64.12 H new ATOM 0 HZ PHE A 1 6.512 4.072 -4.330 1.00 1.32 H new ATOM 21 N LEU A 2 3.026 -2.045 -0.864 1.00 55.10 N ATOM 22 CA LEU A 2 3.402 -3.427 -1.140 1.00 43.01 C ATOM 23 C LEU A 2 2.266 -4.382 -0.789 1.00 54.32 C ATOM 24 O LEU A 2 1.365 -4.056 -0.015 1.00 24.31 O ATOM 25 CB LEU A 2 4.659 -3.801 -0.352 1.00 41.23 C ATOM 26 CG LEU A 2 4.807 -3.150 1.023 1.00 4.42 C ATOM 27 CD1 LEU A 2 5.352 -4.150 2.031 1.00 11.33 C ATOM 28 CD2 LEU A 2 5.711 -1.928 0.940 1.00 14.32 C ATOM 0 H LEU A 2 2.701 -1.879 0.088 1.00 55.10 H new ATOM 0 HA LEU A 2 3.609 -3.515 -2.207 1.00 43.01 H new ATOM 0 HB2 LEU A 2 4.674 -4.883 -0.223 1.00 41.23 H new ATOM 0 HB3 LEU A 2 5.531 -3.539 -0.952 1.00 41.23 H new ATOM 0 HG LEU A 2 3.822 -2.827 1.359 1.00 4.42 H new ATOM 0 HD11 LEU A 2 5.451 -3.669 3.004 1.00 11.33 H new ATOM 0 HD12 LEU A 2 4.668 -4.995 2.112 1.00 11.33 H new ATOM 0 HD13 LEU A 2 6.329 -4.504 1.701 1.00 11.33 H new ATOM 0 HD21 LEU A 2 5.805 -1.477 1.928 1.00 14.32 H new ATOM 0 HD22 LEU A 2 6.696 -2.228 0.583 1.00 14.32 H new ATOM 0 HD23 LEU A 2 5.280 -1.203 0.250 1.00 14.32 H new ATOM 40 N PRO A 3 2.307 -5.590 -1.370 1.00 30.11 N ATOM 41 CA PRO A 3 1.290 -6.618 -1.131 1.00 74.24 C ATOM 42 C PRO A 3 1.360 -7.186 0.282 1.00 72.51 C ATOM 43 O PRO A 3 2.437 -7.282 0.871 1.00 74.50 O ATOM 44 CB PRO A 3 1.630 -7.699 -2.160 1.00 71.41 C ATOM 45 CG PRO A 3 3.084 -7.521 -2.431 1.00 11.53 C ATOM 46 CD PRO A 3 3.350 -6.046 -2.303 1.00 65.14 C ATOM 0 HA PRO A 3 0.279 -6.221 -1.227 1.00 74.24 H new ATOM 0 HB2 PRO A 3 1.419 -8.695 -1.772 1.00 71.41 H new ATOM 0 HB3 PRO A 3 1.040 -7.580 -3.069 1.00 71.41 H new ATOM 0 HG2 PRO A 3 3.686 -8.089 -1.722 1.00 11.53 H new ATOM 0 HG3 PRO A 3 3.342 -7.879 -3.427 1.00 11.53 H new ATOM 0 HD2 PRO A 3 4.350 -5.850 -1.915 1.00 65.14 H new ATOM 0 HD3 PRO A 3 3.277 -5.540 -3.266 1.00 65.14 H new ATOM 54 N LYS A 4 0.205 -7.563 0.821 1.00 3.33 N ATOM 55 CA LYS A 4 0.135 -8.124 2.165 1.00 10.33 C ATOM 56 C LYS A 4 -0.413 -9.547 2.133 1.00 41.11 C ATOM 57 O LYS A 4 -1.144 -9.962 3.033 1.00 22.32 O ATOM 58 CB LYS A 4 -0.744 -7.248 3.060 1.00 13.45 C ATOM 59 CG LYS A 4 -1.738 -6.396 2.290 1.00 11.52 C ATOM 60 CD LYS A 4 -2.946 -6.041 3.141 1.00 2.43 C ATOM 61 CE LYS A 4 -2.545 -5.240 4.371 1.00 53.43 C ATOM 62 NZ LYS A 4 -3.575 -4.226 4.732 1.00 44.12 N ATOM 0 H LYS A 4 -0.695 -7.490 0.347 1.00 3.33 H new ATOM 0 HA LYS A 4 1.145 -8.152 2.573 1.00 10.33 H new ATOM 0 HB2 LYS A 4 -1.288 -7.886 3.757 1.00 13.45 H new ATOM 0 HB3 LYS A 4 -0.105 -6.597 3.656 1.00 13.45 H new ATOM 0 HG2 LYS A 4 -1.250 -5.482 1.951 1.00 11.52 H new ATOM 0 HG3 LYS A 4 -2.065 -6.932 1.399 1.00 11.52 H new ATOM 0 HD2 LYS A 4 -3.655 -5.466 2.546 1.00 2.43 H new ATOM 0 HD3 LYS A 4 -3.456 -6.954 3.450 1.00 2.43 H new ATOM 0 HE2 LYS A 4 -2.392 -5.917 5.211 1.00 53.43 H new ATOM 0 HE3 LYS A 4 -1.594 -4.741 4.186 1.00 53.43 H new ATOM 0 HZ1 LYS A 4 -3.265 -3.701 5.575 1.00 44.12 H new ATOM 0 HZ2 LYS A 4 -3.703 -3.564 3.940 1.00 44.12 H new ATOM 0 HZ3 LYS A 4 -4.477 -4.704 4.934 1.00 44.12 H new ATOM 76 N LEU A 5 -0.055 -10.290 1.092 1.00 64.21 N ATOM 77 CA LEU A 5 -0.509 -11.668 0.943 1.00 32.42 C ATOM 78 C LEU A 5 -0.415 -12.419 2.268 1.00 42.12 C ATOM 79 O LEU A 5 -1.282 -13.227 2.598 1.00 34.54 O ATOM 80 CB LEU A 5 0.319 -12.387 -0.123 1.00 70.14 C ATOM 81 CG LEU A 5 -0.473 -13.141 -1.193 1.00 4.04 C ATOM 82 CD1 LEU A 5 0.331 -13.241 -2.480 1.00 73.10 C ATOM 83 CD2 LEU A 5 -0.858 -14.526 -0.693 1.00 53.23 C ATOM 0 H LEU A 5 0.549 -9.961 0.338 1.00 64.21 H new ATOM 0 HA LEU A 5 -1.553 -11.648 0.631 1.00 32.42 H new ATOM 0 HB2 LEU A 5 0.953 -11.652 -0.619 1.00 70.14 H new ATOM 0 HB3 LEU A 5 0.982 -13.094 0.376 1.00 70.14 H new ATOM 0 HG LEU A 5 -1.387 -12.585 -1.402 1.00 4.04 H new ATOM 0 HD11 LEU A 5 -0.248 -13.780 -3.230 1.00 73.10 H new ATOM 0 HD12 LEU A 5 0.556 -12.240 -2.847 1.00 73.10 H new ATOM 0 HD13 LEU A 5 1.262 -13.775 -2.287 1.00 73.10 H new ATOM 0 HD21 LEU A 5 -1.421 -15.049 -1.466 1.00 53.23 H new ATOM 0 HD22 LEU A 5 0.044 -15.091 -0.456 1.00 53.23 H new ATOM 0 HD23 LEU A 5 -1.473 -14.432 0.202 1.00 53.23 H new ATOM 95 N PHE A 6 0.643 -12.144 3.024 1.00 62.05 N ATOM 96 CA PHE A 6 0.851 -12.792 4.313 1.00 35.23 C ATOM 97 C PHE A 6 0.960 -11.758 5.430 1.00 23.31 C ATOM 98 O PHE A 6 0.968 -12.103 6.611 1.00 34.43 O ATOM 99 CB PHE A 6 2.113 -13.656 4.277 1.00 71.13 C ATOM 100 CG PHE A 6 1.998 -14.919 5.081 1.00 23.32 C ATOM 101 CD1 PHE A 6 2.673 -15.054 6.284 1.00 51.11 C ATOM 102 CD2 PHE A 6 1.216 -15.972 4.634 1.00 23.34 C ATOM 103 CE1 PHE A 6 2.569 -16.215 7.027 1.00 43.11 C ATOM 104 CE2 PHE A 6 1.109 -17.135 5.373 1.00 34.32 C ATOM 105 CZ PHE A 6 1.787 -17.257 6.570 1.00 31.33 C ATOM 0 H PHE A 6 1.370 -11.476 2.766 1.00 62.05 H new ATOM 0 HA PHE A 6 -0.010 -13.429 4.514 1.00 35.23 H new ATOM 0 HB2 PHE A 6 2.338 -13.913 3.242 1.00 71.13 H new ATOM 0 HB3 PHE A 6 2.954 -13.072 4.651 1.00 71.13 H new ATOM 0 HD1 PHE A 6 3.287 -14.243 6.645 1.00 51.11 H new ATOM 0 HD2 PHE A 6 0.684 -15.883 3.698 1.00 23.34 H new ATOM 0 HE1 PHE A 6 3.099 -16.307 7.964 1.00 43.11 H new ATOM 0 HE2 PHE A 6 0.495 -17.948 5.015 1.00 34.32 H new ATOM 0 HZ PHE A 6 1.706 -18.166 7.148 1.00 31.33 H new ATOM 115 N ALA A 7 1.046 -10.489 5.047 1.00 42.34 N ATOM 116 CA ALA A 7 1.154 -9.404 6.014 1.00 23.14 C ATOM 117 C ALA A 7 -0.168 -9.183 6.741 1.00 0.01 C ATOM 118 O ALA A 7 -0.191 -8.727 7.885 1.00 75.53 O ATOM 119 CB ALA A 7 1.600 -8.123 5.324 1.00 20.52 C ATOM 0 H ALA A 7 1.043 -10.187 4.073 1.00 42.34 H new ATOM 0 HA ALA A 7 1.903 -9.684 6.754 1.00 23.14 H new ATOM 0 HB1 ALA A 7 1.676 -7.322 6.059 1.00 20.52 H new ATOM 0 HB2 ALA A 7 2.572 -8.281 4.857 1.00 20.52 H new ATOM 0 HB3 ALA A 7 0.871 -7.848 4.561 1.00 20.52 H new ATOM 125 N LYS A 8 -1.268 -9.508 6.070 1.00 0.41 N ATOM 126 CA LYS A 8 -2.595 -9.345 6.651 1.00 32.35 C ATOM 127 C LYS A 8 -3.009 -10.596 7.420 1.00 32.02 C ATOM 128 O LYS A 8 -3.713 -10.512 8.427 1.00 75.32 O ATOM 129 CB LYS A 8 -3.621 -9.044 5.556 1.00 21.13 C ATOM 130 CG LYS A 8 -3.681 -10.105 4.471 1.00 70.00 C ATOM 131 CD LYS A 8 -5.094 -10.630 4.282 1.00 54.10 C ATOM 132 CE LYS A 8 -5.399 -10.894 2.815 1.00 34.15 C ATOM 133 NZ LYS A 8 -6.068 -9.731 2.170 1.00 40.34 N ATOM 0 H LYS A 8 -1.266 -9.886 5.123 1.00 0.41 H new ATOM 0 HA LYS A 8 -2.559 -8.507 7.347 1.00 32.35 H new ATOM 0 HB2 LYS A 8 -4.607 -8.945 6.011 1.00 21.13 H new ATOM 0 HB3 LYS A 8 -3.382 -8.083 5.100 1.00 21.13 H new ATOM 0 HG2 LYS A 8 -3.319 -9.687 3.532 1.00 70.00 H new ATOM 0 HG3 LYS A 8 -3.017 -10.930 4.730 1.00 70.00 H new ATOM 0 HD2 LYS A 8 -5.221 -11.550 4.852 1.00 54.10 H new ATOM 0 HD3 LYS A 8 -5.808 -9.908 4.679 1.00 54.10 H new ATOM 0 HE2 LYS A 8 -4.473 -11.119 2.286 1.00 34.15 H new ATOM 0 HE3 LYS A 8 -6.037 -11.774 2.729 1.00 34.15 H new ATOM 0 HZ1 LYS A 8 -6.259 -9.950 1.171 1.00 40.34 H new ATOM 0 HZ2 LYS A 8 -6.964 -9.531 2.658 1.00 40.34 H new ATOM 0 HZ3 LYS A 8 -5.449 -8.898 2.229 1.00 40.34 H new ATOM 147 N ILE A 9 -2.567 -11.753 6.940 1.00 25.35 N ATOM 148 CA ILE A 9 -2.889 -13.020 7.585 1.00 74.32 C ATOM 149 C ILE A 9 -2.103 -13.195 8.880 1.00 52.43 C ATOM 150 O ILE A 9 -2.543 -13.888 9.798 1.00 4.41 O ATOM 151 CB ILE A 9 -2.599 -14.214 6.656 1.00 24.23 C ATOM 152 CG1 ILE A 9 -1.115 -14.585 6.716 1.00 53.15 C ATOM 153 CG2 ILE A 9 -3.012 -13.888 5.229 1.00 71.20 C ATOM 154 CD1 ILE A 9 -0.795 -15.632 7.759 1.00 33.02 C ATOM 0 H ILE A 9 -1.985 -11.840 6.107 1.00 25.35 H new ATOM 0 HA ILE A 9 -3.955 -12.996 7.811 1.00 74.32 H new ATOM 0 HB ILE A 9 -3.183 -15.070 6.995 1.00 24.23 H new ATOM 0 HG12 ILE A 9 -0.800 -14.950 5.738 1.00 53.15 H new ATOM 0 HG13 ILE A 9 -0.533 -13.687 6.924 1.00 53.15 H new ATOM 0 HG21 ILE A 9 -2.801 -14.742 4.585 1.00 71.20 H new ATOM 0 HG22 ILE A 9 -4.079 -13.667 5.200 1.00 71.20 H new ATOM 0 HG23 ILE A 9 -2.453 -13.021 4.877 1.00 71.20 H new ATOM 0 HD11 ILE A 9 0.274 -15.845 7.745 1.00 33.02 H new ATOM 0 HD12 ILE A 9 -1.078 -15.262 8.745 1.00 33.02 H new ATOM 0 HD13 ILE A 9 -1.350 -16.544 7.541 1.00 33.02 H new ATOM 166 N THR A 10 -0.937 -12.559 8.948 1.00 33.30 N ATOM 167 CA THR A 10 -0.089 -12.643 10.130 1.00 15.15 C ATOM 168 C THR A 10 -0.506 -11.618 11.179 1.00 32.34 C ATOM 169 O THR A 10 -0.500 -10.414 10.923 1.00 24.14 O ATOM 170 CB THR A 10 1.393 -12.423 9.775 1.00 22.23 C ATOM 171 OG1 THR A 10 1.535 -11.248 8.969 1.00 30.05 O ATOM 172 CG2 THR A 10 1.955 -13.625 9.031 1.00 23.24 C ATOM 0 H THR A 10 -0.559 -11.980 8.198 1.00 33.30 H new ATOM 0 HA THR A 10 -0.212 -13.647 10.537 1.00 15.15 H new ATOM 0 HB THR A 10 1.951 -12.296 10.703 1.00 22.23 H new ATOM 0 HG1 THR A 10 1.323 -11.463 8.037 1.00 30.05 H new ATOM 0 HG21 THR A 10 3.003 -13.447 8.791 1.00 23.24 H new ATOM 0 HG22 THR A 10 1.872 -14.512 9.658 1.00 23.24 H new ATOM 0 HG23 THR A 10 1.393 -13.778 8.110 1.00 23.24 H new ATOM 180 N LYS A 11 -0.868 -12.103 12.362 1.00 31.33 N ATOM 181 CA LYS A 11 -1.286 -11.230 13.452 1.00 13.14 C ATOM 182 C LYS A 11 -0.387 -11.412 14.671 1.00 35.32 C ATOM 183 O LYS A 11 -0.751 -11.036 15.786 1.00 41.23 O ATOM 184 CB LYS A 11 -2.741 -11.514 13.831 1.00 35.25 C ATOM 185 CG LYS A 11 -3.066 -12.995 13.931 1.00 50.33 C ATOM 186 CD LYS A 11 -2.466 -13.615 15.181 1.00 5.43 C ATOM 187 CE LYS A 11 -3.186 -14.897 15.569 1.00 64.25 C ATOM 188 NZ LYS A 11 -3.170 -15.119 17.041 1.00 14.10 N ATOM 0 H LYS A 11 -0.880 -13.097 12.590 1.00 31.33 H new ATOM 0 HA LYS A 11 -1.201 -10.198 13.111 1.00 13.14 H new ATOM 0 HB2 LYS A 11 -2.958 -11.038 14.787 1.00 35.25 H new ATOM 0 HB3 LYS A 11 -3.397 -11.056 13.090 1.00 35.25 H new ATOM 0 HG2 LYS A 11 -4.147 -13.131 13.940 1.00 50.33 H new ATOM 0 HG3 LYS A 11 -2.687 -13.512 13.050 1.00 50.33 H new ATOM 0 HD2 LYS A 11 -1.410 -13.826 15.012 1.00 5.43 H new ATOM 0 HD3 LYS A 11 -2.521 -12.902 16.004 1.00 5.43 H new ATOM 0 HE2 LYS A 11 -4.218 -14.854 15.220 1.00 64.25 H new ATOM 0 HE3 LYS A 11 -2.715 -15.743 15.069 1.00 64.25 H new ATOM 0 HZ1 LYS A 11 -3.671 -16.003 17.264 1.00 14.10 H new ATOM 0 HZ2 LYS A 11 -2.186 -15.186 17.371 1.00 14.10 H new ATOM 0 HZ3 LYS A 11 -3.642 -14.324 17.517 1.00 14.10 H new ATOM 202 N LYS A 12 0.788 -11.991 14.452 1.00 4.02 N ATOM 203 CA LYS A 12 1.741 -12.221 15.532 1.00 63.15 C ATOM 204 C LYS A 12 3.050 -11.483 15.269 1.00 51.33 C ATOM 205 O LYS A 12 3.307 -10.430 15.851 1.00 21.22 O ATOM 206 CB LYS A 12 2.012 -13.719 15.690 1.00 14.02 C ATOM 207 CG LYS A 12 1.745 -14.522 14.429 1.00 61.12 C ATOM 208 CD LYS A 12 2.537 -15.819 14.416 1.00 74.11 C ATOM 209 CE LYS A 12 3.974 -15.591 13.973 1.00 55.34 C ATOM 210 NZ LYS A 12 4.877 -15.338 15.129 1.00 42.01 N ATOM 0 H LYS A 12 1.104 -12.310 13.536 1.00 4.02 H new ATOM 0 HA LYS A 12 1.306 -11.837 16.455 1.00 63.15 H new ATOM 0 HB2 LYS A 12 3.050 -13.862 15.989 1.00 14.02 H new ATOM 0 HB3 LYS A 12 1.392 -14.109 16.497 1.00 14.02 H new ATOM 0 HG2 LYS A 12 0.680 -14.744 14.356 1.00 61.12 H new ATOM 0 HG3 LYS A 12 2.007 -13.926 13.555 1.00 61.12 H new ATOM 0 HD2 LYS A 12 2.528 -16.262 15.412 1.00 74.11 H new ATOM 0 HD3 LYS A 12 2.058 -16.532 13.746 1.00 74.11 H new ATOM 0 HE2 LYS A 12 4.326 -16.462 13.421 1.00 55.34 H new ATOM 0 HE3 LYS A 12 4.013 -14.743 13.289 1.00 55.34 H new ATOM 0 HZ1 LYS A 12 5.763 -15.868 15.000 1.00 42.01 H new ATOM 0 HZ2 LYS A 12 5.088 -14.321 15.189 1.00 42.01 H new ATOM 0 HZ3 LYS A 12 4.413 -15.648 16.007 1.00 42.01 H new ATOM 224 N ASN A 13 3.872 -12.041 14.387 1.00 64.24 N ATOM 225 CA ASN A 13 5.154 -11.435 14.046 1.00 2.51 C ATOM 226 C ASN A 13 4.978 -9.967 13.668 1.00 1.12 C ATOM 227 O ASN A 13 5.885 -9.155 13.852 1.00 72.33 O ATOM 228 CB ASN A 13 5.811 -12.195 12.892 1.00 2.41 C ATOM 229 CG ASN A 13 7.139 -12.811 13.288 1.00 42.25 C ATOM 230 OD1 ASN A 13 8.014 -12.134 13.828 1.00 13.14 O ATOM 231 ND2 ASN A 13 7.296 -14.102 13.018 1.00 12.32 N ATOM 0 H ASN A 13 3.673 -12.912 13.895 1.00 64.24 H new ATOM 0 HA ASN A 13 5.799 -11.492 14.923 1.00 2.51 H new ATOM 0 HB2 ASN A 13 5.138 -12.980 12.547 1.00 2.41 H new ATOM 0 HB3 ASN A 13 5.964 -11.516 12.054 1.00 2.41 H new ATOM 0 HD21 ASN A 13 8.169 -14.571 13.259 1.00 12.32 H new ATOM 0 HD22 ASN A 13 6.544 -14.624 12.569 1.00 12.32 H new ATOM 238 N MET A 14 3.805 -9.634 13.140 1.00 33.22 N ATOM 239 CA MET A 14 3.509 -8.264 12.738 1.00 1.13 C ATOM 240 C MET A 14 3.610 -7.315 13.928 1.00 43.51 C ATOM 241 O MET A 14 4.319 -6.310 13.874 1.00 63.22 O ATOM 242 CB MET A 14 2.111 -8.181 12.122 1.00 2.21 C ATOM 243 CG MET A 14 1.830 -6.857 11.430 1.00 51.01 C ATOM 244 SD MET A 14 1.701 -7.023 9.639 1.00 20.11 S ATOM 245 CE MET A 14 2.618 -5.583 9.099 1.00 51.44 C ATOM 0 H MET A 14 3.044 -10.294 12.981 1.00 33.22 H new ATOM 0 HA MET A 14 4.245 -7.963 11.992 1.00 1.13 H new ATOM 0 HB2 MET A 14 1.991 -8.991 11.402 1.00 2.21 H new ATOM 0 HB3 MET A 14 1.368 -8.338 12.904 1.00 2.21 H new ATOM 0 HG2 MET A 14 0.903 -6.437 11.820 1.00 51.01 H new ATOM 0 HG3 MET A 14 2.625 -6.151 11.669 1.00 51.01 H new ATOM 0 HE1 MET A 14 2.628 -5.546 8.010 1.00 51.44 H new ATOM 0 HE2 MET A 14 2.143 -4.682 9.489 1.00 51.44 H new ATOM 0 HE3 MET A 14 3.641 -5.643 9.470 1.00 51.44 H new ATOM 255 N ALA A 15 2.897 -7.639 15.001 1.00 74.41 N ATOM 256 CA ALA A 15 2.908 -6.816 16.204 1.00 71.32 C ATOM 257 C ALA A 15 4.201 -7.009 16.989 1.00 71.11 C ATOM 258 O ALA A 15 4.399 -6.397 18.039 1.00 34.31 O ATOM 259 CB ALA A 15 1.705 -7.141 17.077 1.00 52.12 C ATOM 0 H ALA A 15 2.304 -8.467 15.062 1.00 74.41 H new ATOM 0 HA ALA A 15 2.851 -5.771 15.900 1.00 71.32 H new ATOM 0 HB1 ALA A 15 1.726 -6.519 17.972 1.00 52.12 H new ATOM 0 HB2 ALA A 15 0.788 -6.945 16.521 1.00 52.12 H new ATOM 0 HB3 ALA A 15 1.738 -8.192 17.365 1.00 52.12 H new ATOM 265 N HIS A 16 5.079 -7.864 16.473 1.00 11.15 N ATOM 266 CA HIS A 16 6.354 -8.137 17.127 1.00 32.41 C ATOM 267 C HIS A 16 7.498 -7.437 16.400 1.00 22.32 C ATOM 268 O HIS A 16 8.585 -7.267 16.953 1.00 23.20 O ATOM 269 CB HIS A 16 6.612 -9.643 17.178 1.00 22.50 C ATOM 270 CG HIS A 16 6.609 -10.205 18.566 1.00 33.24 C ATOM 271 ND1 HIS A 16 5.580 -10.977 19.063 1.00 30.34 N ATOM 272 CD2 HIS A 16 7.518 -10.105 19.564 1.00 14.54 C ATOM 273 CE1 HIS A 16 5.855 -11.326 20.308 1.00 44.25 C ATOM 274 NE2 HIS A 16 7.026 -10.809 20.636 1.00 70.35 N ATOM 0 H HIS A 16 4.931 -8.379 15.605 1.00 11.15 H new ATOM 0 HA HIS A 16 6.303 -7.750 18.145 1.00 32.41 H new ATOM 0 HB2 HIS A 16 5.852 -10.154 16.587 1.00 22.50 H new ATOM 0 HB3 HIS A 16 7.574 -9.854 16.711 1.00 22.50 H new ATOM 0 HD2 HIS A 16 8.456 -9.571 19.525 1.00 14.54 H new ATOM 0 HE1 HIS A 16 5.229 -11.931 20.948 1.00 44.25 H new ATOM 0 HE2 HIS A 16 7.489 -10.915 21.538 1.00 70.35 H new ATOM 282 N ILE A 17 7.246 -7.035 15.159 1.00 0.34 N ATOM 283 CA ILE A 17 8.255 -6.353 14.358 1.00 21.20 C ATOM 284 C ILE A 17 8.840 -5.161 15.108 1.00 32.20 C ATOM 285 O ILE A 17 10.043 -4.907 15.048 1.00 12.24 O ATOM 286 CB ILE A 17 7.675 -5.867 13.017 1.00 72.12 C ATOM 287 CG1 ILE A 17 6.668 -4.739 13.251 1.00 44.44 C ATOM 288 CG2 ILE A 17 7.021 -7.022 12.273 1.00 14.11 C ATOM 289 CD1 ILE A 17 5.741 -4.504 12.079 1.00 34.12 C ATOM 0 H ILE A 17 6.352 -7.170 14.686 1.00 0.34 H new ATOM 0 HA ILE A 17 9.045 -7.078 14.162 1.00 21.20 H new ATOM 0 HB ILE A 17 8.490 -5.480 12.404 1.00 72.12 H new ATOM 0 HG12 ILE A 17 6.073 -4.972 14.134 1.00 44.44 H new ATOM 0 HG13 ILE A 17 7.210 -3.818 13.466 1.00 44.44 H new ATOM 0 HG21 ILE A 17 6.616 -6.663 11.327 1.00 14.11 H new ATOM 0 HG22 ILE A 17 7.763 -7.796 12.079 1.00 14.11 H new ATOM 0 HG23 ILE A 17 6.215 -7.435 12.879 1.00 14.11 H new ATOM 0 HD11 ILE A 17 5.055 -3.691 12.315 1.00 34.12 H new ATOM 0 HD12 ILE A 17 6.327 -4.240 11.199 1.00 34.12 H new ATOM 0 HD13 ILE A 17 5.172 -5.412 11.877 1.00 34.12 H new ATOM 301 N ARG A 18 7.980 -4.435 15.815 1.00 5.41 N ATOM 302 CA ARG A 18 8.412 -3.269 16.578 1.00 73.41 C ATOM 303 C ARG A 18 8.281 -3.522 18.077 1.00 23.30 C ATOM 304 O ARG A 18 9.279 -3.707 18.775 1.00 45.43 O ATOM 305 CB ARG A 18 7.589 -2.042 16.183 1.00 15.24 C ATOM 306 CG ARG A 18 8.320 -0.726 16.390 1.00 3.32 C ATOM 307 CD ARG A 18 7.760 0.370 15.497 1.00 74.33 C ATOM 308 NE ARG A 18 8.058 0.132 14.087 1.00 53.11 N ATOM 309 CZ ARG A 18 9.238 0.385 13.533 1.00 61.04 C ATOM 310 NH1 ARG A 18 10.226 0.880 14.265 1.00 11.13 N ATOM 311 NH2 ARG A 18 9.432 0.142 12.243 1.00 63.04 N ATOM 0 H ARG A 18 6.981 -4.633 15.876 1.00 5.41 H new ATOM 0 HA ARG A 18 9.461 -3.083 16.349 1.00 73.41 H new ATOM 0 HB2 ARG A 18 7.304 -2.128 15.135 1.00 15.24 H new ATOM 0 HB3 ARG A 18 6.667 -2.031 16.764 1.00 15.24 H new ATOM 0 HG2 ARG A 18 8.238 -0.423 17.434 1.00 3.32 H new ATOM 0 HG3 ARG A 18 9.381 -0.861 16.180 1.00 3.32 H new ATOM 0 HD2 ARG A 18 6.680 0.433 15.634 1.00 74.33 H new ATOM 0 HD3 ARG A 18 8.176 1.331 15.798 1.00 74.33 H new ATOM 0 HE ARG A 18 7.319 -0.249 13.496 1.00 53.11 H new ATOM 0 HH11 ARG A 18 10.081 1.068 15.257 1.00 11.13 H new ATOM 0 HH12 ARG A 18 11.131 1.073 13.836 1.00 11.13 H new ATOM 0 HH21 ARG A 18 8.674 -0.239 11.676 1.00 63.04 H new ATOM 0 HH22 ARG A 18 10.339 0.337 11.818 1.00 63.04 H new ATOM 325 N CYS A 19 7.046 -3.529 18.565 1.00 30.12 N ATOM 326 CA CYS A 19 6.785 -3.758 19.982 1.00 51.11 C ATOM 327 C CYS A 19 7.471 -2.699 20.839 1.00 32.21 C ATOM 328 O CYS A 19 7.809 -2.947 21.996 1.00 42.11 O ATOM 329 CB CYS A 19 7.263 -5.152 20.391 1.00 4.43 C ATOM 330 SG CYS A 19 6.157 -6.005 21.539 1.00 54.52 S ATOM 0 H CYS A 19 6.210 -3.379 18.001 1.00 30.12 H new ATOM 0 HA CYS A 19 5.709 -3.689 20.144 1.00 51.11 H new ATOM 0 HB2 CYS A 19 7.379 -5.762 19.495 1.00 4.43 H new ATOM 0 HB3 CYS A 19 8.249 -5.067 20.849 1.00 4.43 H new ATOM 0 HG CYS A 19 6.646 -7.175 21.824 1.00 54.52 H new TER 336 CYS A 19