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 Single : A 1 CYS N :NH3+ -156:sc= 0.0119 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.026 (180deg=-0.273) USER MOD Single : A 11 THR OG1 : rot -98:sc= 1.22 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.594 -6.459 -8.399 1.00 4.01 N ATOM 2 CA CYS A 1 0.795 -5.245 -8.519 1.00 51.12 C ATOM 3 C CYS A 1 0.849 -4.428 -7.232 1.00 61.41 C ATOM 4 O CYS A 1 1.569 -4.774 -6.295 1.00 33.21 O ATOM 5 CB CYS A 1 -0.655 -5.596 -8.854 1.00 55.33 C ATOM 6 SG CYS A 1 -1.175 -5.085 -10.509 1.00 70.12 S ATOM 0 H1 CYS A 1 1.881 -6.780 -9.345 1.00 4.01 H new ATOM 0 H2 CYS A 1 2.441 -6.262 -7.828 1.00 4.01 H new ATOM 0 H3 CYS A 1 1.030 -7.201 -7.938 1.00 4.01 H new ATOM 0 HA CYS A 1 1.212 -4.644 -9.327 1.00 51.12 H new ATOM 0 HB2 CYS A 1 -0.788 -6.674 -8.760 1.00 55.33 H new ATOM 0 HB3 CYS A 1 -1.310 -5.129 -8.119 1.00 55.33 H new ATOM 0 HG CYS A 1 -2.415 -5.427 -10.699 1.00 70.12 H new ATOM 12 N PHE A 2 0.085 -3.342 -7.194 1.00 74.11 N ATOM 13 CA PHE A 2 0.047 -2.474 -6.023 1.00 23.11 C ATOM 14 C PHE A 2 -0.907 -1.304 -6.243 1.00 41.13 C ATOM 15 O PHE A 2 -0.952 -0.720 -7.327 1.00 4.01 O ATOM 16 CB PHE A 2 1.449 -1.951 -5.705 1.00 5.40 C ATOM 17 CG PHE A 2 1.872 -2.193 -4.284 1.00 50.01 C ATOM 18 CD1 PHE A 2 1.161 -1.639 -3.232 1.00 1.21 C ATOM 19 CD2 PHE A 2 2.980 -2.975 -4.001 1.00 4.41 C ATOM 20 CE1 PHE A 2 1.547 -1.860 -1.923 1.00 70.12 C ATOM 21 CE2 PHE A 2 3.371 -3.200 -2.694 1.00 52.23 C ATOM 22 CZ PHE A 2 2.654 -2.641 -1.654 1.00 50.13 C ATOM 0 H PHE A 2 -0.517 -3.042 -7.961 1.00 74.11 H new ATOM 0 HA PHE A 2 -0.315 -3.060 -5.179 1.00 23.11 H new ATOM 0 HB2 PHE A 2 2.166 -2.426 -6.375 1.00 5.40 H new ATOM 0 HB3 PHE A 2 1.484 -0.881 -5.909 1.00 5.40 H new ATOM 0 HD1 PHE A 2 0.295 -1.027 -3.437 1.00 1.21 H new ATOM 0 HD2 PHE A 2 3.545 -3.414 -4.810 1.00 4.41 H new ATOM 0 HE1 PHE A 2 0.984 -1.423 -1.112 1.00 70.12 H new ATOM 0 HE2 PHE A 2 4.236 -3.812 -2.486 1.00 52.23 H new ATOM 0 HZ PHE A 2 2.958 -2.814 -0.632 1.00 50.13 H new ATOM 32 N LEU A 3 -1.669 -0.967 -5.209 1.00 21.03 N ATOM 33 CA LEU A 3 -2.624 0.133 -5.288 1.00 3.22 C ATOM 34 C LEU A 3 -3.702 -0.155 -6.327 1.00 71.41 C ATOM 35 O LEU A 3 -3.537 -0.995 -7.212 1.00 70.03 O ATOM 36 CB LEU A 3 -1.902 1.437 -5.634 1.00 21.25 C ATOM 37 CG LEU A 3 -1.740 2.438 -4.489 1.00 65.02 C ATOM 38 CD1 LEU A 3 -0.341 2.352 -3.899 1.00 65.12 C ATOM 39 CD2 LEU A 3 -2.031 3.851 -4.972 1.00 2.42 C ATOM 0 H LEU A 3 -1.644 -1.440 -4.305 1.00 21.03 H new ATOM 0 HA LEU A 3 -3.103 0.237 -4.314 1.00 3.22 H new ATOM 0 HB2 LEU A 3 -0.912 1.190 -6.017 1.00 21.25 H new ATOM 0 HB3 LEU A 3 -2.444 1.926 -6.443 1.00 21.25 H new ATOM 0 HG LEU A 3 -2.457 2.187 -3.708 1.00 65.02 H new ATOM 0 HD11 LEU A 3 -0.244 3.071 -3.086 1.00 65.12 H new ATOM 0 HD12 LEU A 3 -0.169 1.346 -3.516 1.00 65.12 H new ATOM 0 HD13 LEU A 3 0.394 2.577 -4.672 1.00 65.12 H new ATOM 0 HD21 LEU A 3 -1.911 4.550 -4.145 1.00 2.42 H new ATOM 0 HD22 LEU A 3 -1.338 4.112 -5.771 1.00 2.42 H new ATOM 0 HD23 LEU A 3 -3.053 3.904 -5.347 1.00 2.42 H new ATOM 51 N PRO A 4 -4.833 0.558 -6.220 1.00 71.24 N ATOM 52 CA PRO A 4 -5.960 0.398 -7.144 1.00 60.13 C ATOM 53 C PRO A 4 -5.644 0.924 -8.540 1.00 72.13 C ATOM 54 O PRO A 4 -4.691 1.680 -8.730 1.00 20.25 O ATOM 55 CB PRO A 4 -7.070 1.230 -6.498 1.00 2.45 C ATOM 56 CG PRO A 4 -6.352 2.247 -5.678 1.00 53.15 C ATOM 57 CD PRO A 4 -5.099 1.576 -5.190 1.00 24.30 C ATOM 0 HA PRO A 4 -6.223 -0.650 -7.288 1.00 60.13 H new ATOM 0 HB2 PRO A 4 -7.701 1.702 -7.251 1.00 2.45 H new ATOM 0 HB3 PRO A 4 -7.721 0.611 -5.880 1.00 2.45 H new ATOM 0 HG2 PRO A 4 -6.116 3.130 -6.271 1.00 53.15 H new ATOM 0 HG3 PRO A 4 -6.967 2.579 -4.842 1.00 53.15 H new ATOM 0 HD2 PRO A 4 -4.274 2.282 -5.101 1.00 24.30 H new ATOM 0 HD3 PRO A 4 -5.241 1.126 -4.207 1.00 24.30 H new ATOM 65 N LYS A 5 -6.451 0.520 -9.516 1.00 65.10 N ATOM 66 CA LYS A 5 -6.259 0.952 -10.896 1.00 21.45 C ATOM 67 C LYS A 5 -7.469 1.736 -11.393 1.00 44.40 C ATOM 68 O LYS A 5 -7.886 1.590 -12.543 1.00 14.25 O ATOM 69 CB LYS A 5 -6.015 -0.258 -11.801 1.00 0.02 C ATOM 70 CG LYS A 5 -6.505 -1.569 -11.210 1.00 52.40 C ATOM 71 CD LYS A 5 -6.760 -2.606 -12.290 1.00 61.52 C ATOM 72 CE LYS A 5 -5.495 -2.914 -13.077 1.00 20.10 C ATOM 73 NZ LYS A 5 -5.573 -4.236 -13.758 1.00 53.24 N ATOM 0 H LYS A 5 -7.244 -0.106 -9.377 1.00 65.10 H new ATOM 0 HA LYS A 5 -5.387 1.605 -10.929 1.00 21.45 H new ATOM 0 HB2 LYS A 5 -6.512 -0.092 -12.757 1.00 0.02 H new ATOM 0 HB3 LYS A 5 -4.947 -0.338 -12.006 1.00 0.02 H new ATOM 0 HG2 LYS A 5 -5.766 -1.950 -10.505 1.00 52.40 H new ATOM 0 HG3 LYS A 5 -7.422 -1.395 -10.647 1.00 52.40 H new ATOM 0 HD2 LYS A 5 -7.139 -3.521 -11.835 1.00 61.52 H new ATOM 0 HD3 LYS A 5 -7.533 -2.244 -12.968 1.00 61.52 H new ATOM 0 HE2 LYS A 5 -5.330 -2.133 -13.819 1.00 20.10 H new ATOM 0 HE3 LYS A 5 -4.637 -2.902 -12.405 1.00 20.10 H new ATOM 0 HZ1 LYS A 5 -4.692 -4.408 -14.283 1.00 53.24 H new ATOM 0 HZ2 LYS A 5 -5.705 -4.985 -13.048 1.00 53.24 H new ATOM 0 HZ3 LYS A 5 -6.376 -4.239 -14.419 1.00 53.24 H new ATOM 87 N LEU A 6 -8.026 2.570 -10.522 1.00 32.12 N ATOM 88 CA LEU A 6 -9.188 3.380 -10.873 1.00 65.24 C ATOM 89 C LEU A 6 -9.017 4.006 -12.254 1.00 32.41 C ATOM 90 O LEU A 6 -9.964 4.071 -13.038 1.00 41.53 O ATOM 91 CB LEU A 6 -9.406 4.475 -9.828 1.00 24.12 C ATOM 92 CG LEU A 6 -10.763 4.471 -9.125 1.00 34.45 C ATOM 93 CD1 LEU A 6 -10.766 5.452 -7.963 1.00 22.23 C ATOM 94 CD2 LEU A 6 -11.875 4.804 -10.109 1.00 21.11 C ATOM 0 H LEU A 6 -7.692 2.703 -9.567 1.00 32.12 H new ATOM 0 HA LEU A 6 -10.062 2.728 -10.894 1.00 65.24 H new ATOM 0 HB2 LEU A 6 -8.627 4.387 -9.071 1.00 24.12 H new ATOM 0 HB3 LEU A 6 -9.273 5.443 -10.312 1.00 24.12 H new ATOM 0 HG LEU A 6 -10.942 3.471 -8.730 1.00 34.45 H new ATOM 0 HD11 LEU A 6 -11.740 5.435 -7.475 1.00 22.23 H new ATOM 0 HD12 LEU A 6 -9.996 5.169 -7.246 1.00 22.23 H new ATOM 0 HD13 LEU A 6 -10.564 6.457 -8.334 1.00 22.23 H new ATOM 0 HD21 LEU A 6 -12.834 4.796 -9.591 1.00 21.11 H new ATOM 0 HD22 LEU A 6 -11.700 5.792 -10.535 1.00 21.11 H new ATOM 0 HD23 LEU A 6 -11.888 4.062 -10.908 1.00 21.11 H new ATOM 106 N PHE A 7 -7.804 4.462 -12.545 1.00 43.33 N ATOM 107 CA PHE A 7 -7.509 5.082 -13.832 1.00 25.20 C ATOM 108 C PHE A 7 -6.381 4.342 -14.546 1.00 31.11 C ATOM 109 O PHE A 7 -6.105 4.592 -15.719 1.00 13.02 O ATOM 110 CB PHE A 7 -7.128 6.551 -13.639 1.00 43.12 C ATOM 111 CG PHE A 7 -7.615 7.446 -14.743 1.00 4.35 C ATOM 112 CD1 PHE A 7 -6.731 7.956 -15.680 1.00 60.32 C ATOM 113 CD2 PHE A 7 -8.956 7.779 -14.842 1.00 31.15 C ATOM 114 CE1 PHE A 7 -7.176 8.780 -16.697 1.00 61.41 C ATOM 115 CE2 PHE A 7 -9.407 8.602 -15.856 1.00 62.13 C ATOM 116 CZ PHE A 7 -8.515 9.104 -16.784 1.00 75.25 C ATOM 0 H PHE A 7 -7.009 4.414 -11.908 1.00 43.33 H new ATOM 0 HA PHE A 7 -8.406 5.024 -14.449 1.00 25.20 H new ATOM 0 HB2 PHE A 7 -7.535 6.902 -12.691 1.00 43.12 H new ATOM 0 HB3 PHE A 7 -6.043 6.631 -13.569 1.00 43.12 H new ATOM 0 HD1 PHE A 7 -5.682 7.707 -15.615 1.00 60.32 H new ATOM 0 HD2 PHE A 7 -9.657 7.391 -14.118 1.00 31.15 H new ATOM 0 HE1 PHE A 7 -6.477 9.170 -17.422 1.00 61.41 H new ATOM 0 HE2 PHE A 7 -10.455 8.853 -15.923 1.00 62.13 H new ATOM 0 HZ PHE A 7 -8.865 9.749 -17.576 1.00 75.25 H new ATOM 126 N ALA A 8 -5.733 3.430 -13.829 1.00 4.13 N ATOM 127 CA ALA A 8 -4.636 2.653 -14.393 1.00 33.41 C ATOM 128 C ALA A 8 -5.146 1.654 -15.426 1.00 74.03 C ATOM 129 O ALA A 8 -4.429 1.286 -16.357 1.00 21.14 O ATOM 130 CB ALA A 8 -3.878 1.931 -13.289 1.00 1.34 C ATOM 0 H ALA A 8 -5.949 3.211 -12.856 1.00 4.13 H new ATOM 0 HA ALA A 8 -3.957 3.342 -14.895 1.00 33.41 H new ATOM 0 HB1 ALA A 8 -3.062 1.355 -13.725 1.00 1.34 H new ATOM 0 HB2 ALA A 8 -3.473 2.661 -12.588 1.00 1.34 H new ATOM 0 HB3 ALA A 8 -4.555 1.259 -12.762 1.00 1.34 H new ATOM 136 N LYS A 9 -6.390 1.218 -15.257 1.00 70.20 N ATOM 137 CA LYS A 9 -6.998 0.262 -16.175 1.00 24.30 C ATOM 138 C LYS A 9 -7.682 0.979 -17.334 1.00 1.51 C ATOM 139 O LYS A 9 -7.623 0.527 -18.478 1.00 1.23 O ATOM 140 CB LYS A 9 -8.010 -0.615 -15.435 1.00 14.45 C ATOM 141 CG LYS A 9 -9.173 0.165 -14.845 1.00 10.00 C ATOM 142 CD LYS A 9 -9.659 -0.455 -13.546 1.00 23.33 C ATOM 143 CE LYS A 9 -10.184 -1.866 -13.764 1.00 2.03 C ATOM 144 NZ LYS A 9 -11.334 -1.890 -14.709 1.00 42.24 N ATOM 0 H LYS A 9 -6.997 1.512 -14.492 1.00 70.20 H new ATOM 0 HA LYS A 9 -6.206 -0.369 -16.578 1.00 24.30 H new ATOM 0 HB2 LYS A 9 -8.399 -1.366 -16.123 1.00 14.45 H new ATOM 0 HB3 LYS A 9 -7.498 -1.150 -14.635 1.00 14.45 H new ATOM 0 HG2 LYS A 9 -8.867 1.196 -14.665 1.00 10.00 H new ATOM 0 HG3 LYS A 9 -9.993 0.197 -15.563 1.00 10.00 H new ATOM 0 HD2 LYS A 9 -8.843 -0.477 -12.824 1.00 23.33 H new ATOM 0 HD3 LYS A 9 -10.446 0.165 -13.118 1.00 23.33 H new ATOM 0 HE2 LYS A 9 -9.383 -2.496 -14.151 1.00 2.03 H new ATOM 0 HE3 LYS A 9 -10.490 -2.291 -12.808 1.00 2.03 H new ATOM 0 HZ1 LYS A 9 -11.801 -2.818 -14.664 1.00 42.24 H new ATOM 0 HZ2 LYS A 9 -12.014 -1.148 -14.447 1.00 42.24 H new ATOM 0 HZ3 LYS A 9 -10.992 -1.721 -15.676 1.00 42.24 H new ATOM 158 N ILE A 10 -8.329 2.100 -17.031 1.00 22.22 N ATOM 159 CA ILE A 10 -9.021 2.881 -18.048 1.00 74.42 C ATOM 160 C ILE A 10 -8.035 3.492 -19.038 1.00 13.34 C ATOM 161 O ILE A 10 -8.374 3.744 -20.194 1.00 52.44 O ATOM 162 CB ILE A 10 -9.864 4.006 -17.418 1.00 64.51 C ATOM 163 CG1 ILE A 10 -8.979 5.208 -17.083 1.00 0.11 C ATOM 164 CG2 ILE A 10 -10.574 3.500 -16.172 1.00 15.24 C ATOM 165 CD1 ILE A 10 -8.903 6.231 -18.195 1.00 15.25 C ATOM 0 H ILE A 10 -8.388 2.487 -16.089 1.00 22.22 H new ATOM 0 HA ILE A 10 -9.683 2.195 -18.576 1.00 74.42 H new ATOM 0 HB ILE A 10 -10.618 4.323 -18.138 1.00 64.51 H new ATOM 0 HG12 ILE A 10 -9.360 5.690 -16.183 1.00 0.11 H new ATOM 0 HG13 ILE A 10 -7.973 4.856 -16.855 1.00 0.11 H new ATOM 0 HG21 ILE A 10 -11.166 4.306 -15.738 1.00 15.24 H new ATOM 0 HG22 ILE A 10 -11.230 2.671 -16.438 1.00 15.24 H new ATOM 0 HG23 ILE A 10 -9.836 3.160 -15.446 1.00 15.24 H new ATOM 0 HD11 ILE A 10 -8.259 7.055 -17.888 1.00 15.25 H new ATOM 0 HD12 ILE A 10 -8.493 5.765 -19.091 1.00 15.25 H new ATOM 0 HD13 ILE A 10 -9.902 6.611 -18.408 1.00 15.25 H new ATOM 177 N THR A 11 -6.811 3.728 -18.576 1.00 31.13 N ATOM 178 CA THR A 11 -5.775 4.309 -19.419 1.00 44.23 C ATOM 179 C THR A 11 -5.067 3.236 -20.239 1.00 52.43 C ATOM 180 O THR A 11 -4.489 2.299 -19.688 1.00 40.43 O ATOM 181 CB THR A 11 -4.730 5.071 -18.582 1.00 13.12 C ATOM 182 OG1 THR A 11 -4.278 4.251 -17.499 1.00 21.23 O ATOM 183 CG2 THR A 11 -5.315 6.365 -18.035 1.00 65.10 C ATOM 0 H THR A 11 -6.513 3.525 -17.622 1.00 31.13 H new ATOM 0 HA THR A 11 -6.271 5.009 -20.091 1.00 44.23 H new ATOM 0 HB THR A 11 -3.887 5.316 -19.228 1.00 13.12 H new ATOM 0 HG1 THR A 11 -4.767 4.488 -16.683 1.00 21.23 H new ATOM 0 HG21 THR A 11 -4.559 6.886 -17.447 1.00 65.10 H new ATOM 0 HG22 THR A 11 -5.632 6.999 -18.863 1.00 65.10 H new ATOM 0 HG23 THR A 11 -6.173 6.138 -17.403 1.00 65.10 H new ATOM 191 N LYS A 12 -5.116 3.379 -21.559 1.00 42.34 N ATOM 192 CA LYS A 12 -4.478 2.424 -22.457 1.00 22.41 C ATOM 193 C LYS A 12 -3.422 3.108 -23.319 1.00 41.00 C ATOM 194 O LYS A 12 -2.987 2.565 -24.335 1.00 33.11 O ATOM 195 CB LYS A 12 -5.525 1.754 -23.350 1.00 22.11 C ATOM 196 CG LYS A 12 -6.556 2.720 -23.908 1.00 21.43 C ATOM 197 CD LYS A 12 -5.957 3.619 -24.976 1.00 60.12 C ATOM 198 CE LYS A 12 -6.845 3.688 -26.209 1.00 33.41 C ATOM 199 NZ LYS A 12 -6.734 5.002 -26.900 1.00 61.23 N ATOM 0 H LYS A 12 -5.592 4.148 -22.031 1.00 42.34 H new ATOM 0 HA LYS A 12 -3.988 1.664 -21.849 1.00 22.41 H new ATOM 0 HB2 LYS A 12 -5.020 1.257 -24.178 1.00 22.11 H new ATOM 0 HB3 LYS A 12 -6.037 0.980 -22.778 1.00 22.11 H new ATOM 0 HG2 LYS A 12 -7.391 2.160 -24.329 1.00 21.43 H new ATOM 0 HG3 LYS A 12 -6.958 3.331 -23.100 1.00 21.43 H new ATOM 0 HD2 LYS A 12 -5.815 4.621 -24.572 1.00 60.12 H new ATOM 0 HD3 LYS A 12 -4.972 3.246 -25.256 1.00 60.12 H new ATOM 0 HE2 LYS A 12 -6.570 2.890 -26.899 1.00 33.41 H new ATOM 0 HE3 LYS A 12 -7.882 3.516 -25.920 1.00 33.41 H new ATOM 0 HZ1 LYS A 12 -7.354 5.009 -27.735 1.00 61.23 H new ATOM 0 HZ2 LYS A 12 -7.020 5.761 -26.250 1.00 61.23 H new ATOM 0 HZ3 LYS A 12 -5.750 5.155 -27.199 1.00 61.23 H new ATOM 213 N LYS A 13 -3.012 4.303 -22.907 1.00 23.31 N ATOM 214 CA LYS A 13 -2.004 5.061 -23.639 1.00 55.03 C ATOM 215 C LYS A 13 -0.655 5.000 -22.930 1.00 14.31 C ATOM 216 O LYS A 13 0.278 4.355 -23.405 1.00 74.23 O ATOM 217 CB LYS A 13 -2.446 6.518 -23.794 1.00 51.12 C ATOM 218 CG LYS A 13 -3.918 6.743 -23.494 1.00 21.23 C ATOM 219 CD LYS A 13 -4.397 8.083 -24.026 1.00 33.13 C ATOM 220 CE LYS A 13 -4.755 8.001 -25.502 1.00 33.13 C ATOM 221 NZ LYS A 13 -4.715 9.337 -26.157 1.00 50.43 N ATOM 0 H LYS A 13 -3.363 4.768 -22.069 1.00 23.31 H new ATOM 0 HA LYS A 13 -1.895 4.613 -24.627 1.00 55.03 H new ATOM 0 HB2 LYS A 13 -1.849 7.143 -23.129 1.00 51.12 H new ATOM 0 HB3 LYS A 13 -2.237 6.846 -24.812 1.00 51.12 H new ATOM 0 HG2 LYS A 13 -4.508 5.942 -23.940 1.00 21.23 H new ATOM 0 HG3 LYS A 13 -4.082 6.698 -22.417 1.00 21.23 H new ATOM 0 HD2 LYS A 13 -5.267 8.412 -23.457 1.00 33.13 H new ATOM 0 HD3 LYS A 13 -3.619 8.833 -23.880 1.00 33.13 H new ATOM 0 HE2 LYS A 13 -4.062 7.328 -26.007 1.00 33.13 H new ATOM 0 HE3 LYS A 13 -5.751 7.573 -25.611 1.00 33.13 H new ATOM 0 HZ1 LYS A 13 -4.965 9.239 -27.162 1.00 50.43 H new ATOM 0 HZ2 LYS A 13 -5.395 9.972 -25.692 1.00 50.43 H new ATOM 0 HZ3 LYS A 13 -3.758 9.735 -26.076 1.00 50.43 H new ATOM 235 N ASN A 14 -0.561 5.676 -21.789 1.00 62.12 N ATOM 236 CA ASN A 14 0.674 5.698 -21.014 1.00 23.40 C ATOM 237 C ASN A 14 1.053 4.293 -20.554 1.00 72.24 C ATOM 238 O ASN A 14 2.201 4.035 -20.195 1.00 0.04 O ATOM 239 CB ASN A 14 0.524 6.620 -19.802 1.00 62.42 C ATOM 240 CG ASN A 14 1.416 7.843 -19.893 1.00 32.04 C ATOM 241 OD1 ASN A 14 2.307 8.038 -19.066 1.00 62.41 O ATOM 242 ND2 ASN A 14 1.178 8.675 -20.900 1.00 63.32 N ATOM 0 H ASN A 14 -1.325 6.215 -21.381 1.00 62.12 H new ATOM 0 HA ASN A 14 1.469 6.078 -21.655 1.00 23.40 H new ATOM 0 HB2 ASN A 14 -0.515 6.937 -19.716 1.00 62.42 H new ATOM 0 HB3 ASN A 14 0.764 6.065 -18.895 1.00 62.42 H new ATOM 0 HD21 ASN A 14 1.745 9.516 -21.012 1.00 63.32 H new ATOM 0 HD22 ASN A 14 0.429 8.473 -21.562 1.00 63.32 H new ATOM 249 N MET A 15 0.079 3.389 -20.570 1.00 70.41 N ATOM 250 CA MET A 15 0.311 2.009 -20.157 1.00 14.42 C ATOM 251 C MET A 15 1.389 1.358 -21.017 1.00 73.20 C ATOM 252 O MET A 15 2.365 0.816 -20.500 1.00 21.12 O ATOM 253 CB MET A 15 -0.986 1.203 -20.246 1.00 74.14 C ATOM 254 CG MET A 15 -0.903 -0.158 -19.574 1.00 55.12 C ATOM 255 SD MET A 15 -1.935 -0.268 -18.099 1.00 61.04 S ATOM 256 CE MET A 15 -2.773 -1.824 -18.388 1.00 74.20 C ATOM 0 H MET A 15 -0.878 3.587 -20.864 1.00 70.41 H new ATOM 0 HA MET A 15 0.654 2.018 -19.122 1.00 14.42 H new ATOM 0 HB2 MET A 15 -1.792 1.776 -19.789 1.00 74.14 H new ATOM 0 HB3 MET A 15 -1.248 1.066 -21.295 1.00 74.14 H new ATOM 0 HG2 MET A 15 -1.206 -0.928 -20.283 1.00 55.12 H new ATOM 0 HG3 MET A 15 0.133 -0.363 -19.304 1.00 55.12 H new ATOM 0 HE1 MET A 15 -3.450 -2.032 -17.559 1.00 74.20 H new ATOM 0 HE2 MET A 15 -3.343 -1.764 -19.315 1.00 74.20 H new ATOM 0 HE3 MET A 15 -2.037 -2.625 -18.466 1.00 74.20 H new ATOM 266 N ALA A 16 1.205 1.414 -22.332 1.00 13.30 N ATOM 267 CA ALA A 16 2.163 0.831 -23.263 1.00 55.22 C ATOM 268 C ALA A 16 3.407 1.704 -23.389 1.00 31.42 C ATOM 269 O ALA A 16 4.333 1.378 -24.132 1.00 25.24 O ATOM 270 CB ALA A 16 1.517 0.629 -24.626 1.00 45.13 C ATOM 0 H ALA A 16 0.401 1.857 -22.777 1.00 13.30 H new ATOM 0 HA ALA A 16 2.470 -0.139 -22.871 1.00 55.22 H new ATOM 0 HB1 ALA A 16 2.243 0.193 -25.312 1.00 45.13 H new ATOM 0 HB2 ALA A 16 0.663 -0.041 -24.528 1.00 45.13 H new ATOM 0 HB3 ALA A 16 1.182 1.590 -25.016 1.00 45.13 H new ATOM 276 N HIS A 17 3.422 2.814 -22.659 1.00 15.34 N ATOM 277 CA HIS A 17 4.553 3.734 -22.689 1.00 1.22 C ATOM 278 C HIS A 17 5.397 3.599 -21.425 1.00 64.53 C ATOM 279 O HIS A 17 6.550 4.032 -21.388 1.00 35.41 O ATOM 280 CB HIS A 17 4.063 5.175 -22.836 1.00 75.21 C ATOM 281 CG HIS A 17 4.447 5.808 -24.138 1.00 12.22 C ATOM 282 ND1 HIS A 17 5.398 6.801 -24.240 1.00 11.43 N ATOM 283 CD2 HIS A 17 4.003 5.583 -25.397 1.00 4.43 C ATOM 284 CE1 HIS A 17 5.522 7.161 -25.505 1.00 13.33 C ATOM 285 NE2 HIS A 17 4.687 6.437 -26.228 1.00 33.24 N ATOM 0 H HIS A 17 2.664 3.098 -22.039 1.00 15.34 H new ATOM 0 HA HIS A 17 5.173 3.479 -23.549 1.00 1.22 H new ATOM 0 HB2 HIS A 17 2.977 5.193 -22.739 1.00 75.21 H new ATOM 0 HB3 HIS A 17 4.466 5.772 -22.018 1.00 75.21 H new ATOM 0 HD2 HIS A 17 3.251 4.866 -25.693 1.00 4.43 H new ATOM 0 HE1 HIS A 17 6.192 7.919 -25.884 1.00 13.33 H new ATOM 0 HE2 HIS A 17 4.569 6.501 -27.239 1.00 33.24 H new ATOM 293 N ILE A 18 4.817 2.996 -20.393 1.00 74.13 N ATOM 294 CA ILE A 18 5.516 2.804 -19.129 1.00 60.50 C ATOM 295 C ILE A 18 6.865 2.126 -19.345 1.00 3.53 C ATOM 296 O ILE A 18 7.857 2.477 -18.705 1.00 13.43 O ATOM 297 CB ILE A 18 4.682 1.960 -18.147 1.00 21.30 C ATOM 298 CG1 ILE A 18 4.570 0.518 -18.647 1.00 1.00 C ATOM 299 CG2 ILE A 18 3.301 2.571 -17.964 1.00 2.34 C ATOM 300 CD1 ILE A 18 3.438 -0.257 -18.009 1.00 4.32 C ATOM 0 H ILE A 18 3.864 2.632 -20.408 1.00 74.13 H new ATOM 0 HA ILE A 18 5.673 3.794 -18.702 1.00 60.50 H new ATOM 0 HB ILE A 18 5.185 1.952 -17.180 1.00 21.30 H new ATOM 0 HG12 ILE A 18 4.430 0.527 -19.728 1.00 1.00 H new ATOM 0 HG13 ILE A 18 5.509 0.000 -18.452 1.00 1.00 H new ATOM 0 HG21 ILE A 18 2.724 1.963 -17.267 1.00 2.34 H new ATOM 0 HG22 ILE A 18 3.400 3.582 -17.568 1.00 2.34 H new ATOM 0 HG23 ILE A 18 2.789 2.606 -18.925 1.00 2.34 H new ATOM 0 HD11 ILE A 18 3.419 -1.270 -18.411 1.00 4.32 H new ATOM 0 HD12 ILE A 18 3.587 -0.297 -16.930 1.00 4.32 H new ATOM 0 HD13 ILE A 18 2.491 0.237 -18.226 1.00 4.32 H new ATOM 312 N ARG A 19 6.896 1.156 -20.252 1.00 34.53 N ATOM 313 CA ARG A 19 8.123 0.429 -20.553 1.00 4.43 C ATOM 314 C ARG A 19 8.660 0.816 -21.928 1.00 24.13 C ATOM 315 O ARG A 19 9.089 1.950 -22.141 1.00 53.21 O ATOM 316 CB ARG A 19 7.876 -1.079 -20.496 1.00 20.23 C ATOM 317 CG ARG A 19 9.073 -1.874 -20.000 1.00 71.43 C ATOM 318 CD ARG A 19 8.764 -3.362 -19.934 1.00 5.03 C ATOM 319 NE ARG A 19 7.760 -3.668 -18.918 1.00 41.25 N ATOM 320 CZ ARG A 19 8.007 -3.654 -17.613 1.00 73.23 C ATOM 321 NH1 ARG A 19 9.218 -3.351 -17.167 1.00 71.12 N ATOM 322 NH2 ARG A 19 7.040 -3.944 -16.751 1.00 43.23 N ATOM 0 H ARG A 19 6.085 0.855 -20.792 1.00 34.53 H new ATOM 0 HA ARG A 19 8.867 0.696 -19.802 1.00 4.43 H new ATOM 0 HB2 ARG A 19 7.025 -1.275 -19.844 1.00 20.23 H new ATOM 0 HB3 ARG A 19 7.603 -1.432 -21.491 1.00 20.23 H new ATOM 0 HG2 ARG A 19 9.922 -1.707 -20.662 1.00 71.43 H new ATOM 0 HG3 ARG A 19 9.364 -1.517 -19.012 1.00 71.43 H new ATOM 0 HD2 ARG A 19 8.410 -3.702 -20.907 1.00 5.03 H new ATOM 0 HD3 ARG A 19 9.679 -3.913 -19.717 1.00 5.03 H new ATOM 0 HE ARG A 19 6.818 -3.905 -19.228 1.00 41.25 H new ATOM 0 HH11 ARG A 19 9.963 -3.128 -17.827 1.00 71.12 H new ATOM 0 HH12 ARG A 19 9.404 -3.341 -16.164 1.00 71.12 H new ATOM 0 HH21 ARG A 19 6.107 -4.178 -17.091 1.00 43.23 H new ATOM 0 HH22 ARG A 19 7.230 -3.933 -15.749 1.00 43.23 H new TER 336 ARG A 19