USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 254 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 5 CYS SG : rot 133:sc= -1.09! USER MOD Set 1.2: A 8 CYS SG : rot -61:sc= -4.8! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.7! C(o=-19!,f=-25!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -2.86! X(o=-19!,f=-20) USER MOD Single : A 1 TYR N :NH3+ 143:sc= 0.611 (180deg=0.199) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -118:sc= 0.664 (180deg=-0.0036) USER MOD Single : A 10 LYS NZ :NH3+ -136:sc= -0.0267 (180deg=-0.203) USER MOD Single : A 13 MET CE :methyl 149:sc= -1.01 (180deg=-2.97!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.54 X(o=-0.54,f=-0.23) USER MOD Single : A 19 THR OG1 : rot 79:sc= 1.09 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= -0.0169 (180deg=-0.45) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.385 14.890 5.038 1.00 2.09 N ATOM 2 CA TYR A 1 -8.696 13.817 4.266 1.00 1.48 C ATOM 3 C TYR A 1 -8.088 14.373 2.980 1.00 1.12 C ATOM 4 O TYR A 1 -8.781 15.000 2.177 1.00 1.44 O ATOM 5 CB TYR A 1 -9.704 12.707 3.934 1.00 1.73 C ATOM 6 CG TYR A 1 -10.595 12.314 5.095 1.00 2.39 C ATOM 7 CD1 TYR A 1 -10.053 11.885 6.300 1.00 3.44 C ATOM 8 CD2 TYR A 1 -11.979 12.376 4.982 1.00 2.60 C ATOM 9 CE1 TYR A 1 -10.865 11.529 7.360 1.00 4.29 C ATOM 10 CE2 TYR A 1 -12.797 12.022 6.037 1.00 3.57 C ATOM 11 CZ TYR A 1 -12.235 11.599 7.223 1.00 4.29 C ATOM 12 OH TYR A 1 -13.048 11.245 8.276 1.00 5.32 O ATOM 0 H1 TYR A 1 -10.243 14.503 5.481 1.00 2.09 H new ATOM 0 H2 TYR A 1 -8.747 15.251 5.776 1.00 2.09 H new ATOM 0 H3 TYR A 1 -9.647 15.666 4.397 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.887 13.411 4.873 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.330 13.036 3.104 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.160 11.826 3.593 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -8.980 11.829 6.410 1.00 3.44 H new ATOM 0 HD2 TYR A 1 -12.422 12.706 4.054 1.00 2.60 H new ATOM 0 HE1 TYR A 1 -10.429 11.198 8.291 1.00 4.29 H new ATOM 0 HE2 TYR A 1 -13.871 12.076 5.934 1.00 3.57 H new ATOM 0 HH TYR A 1 -13.987 11.352 8.015 1.00 5.32 H new ATOM 22 N LYS A 2 -6.787 14.143 2.793 1.00 0.88 N ATOM 23 CA LYS A 2 -6.087 14.625 1.606 1.00 0.93 C ATOM 24 C LYS A 2 -6.045 13.560 0.511 1.00 0.72 C ATOM 25 O LYS A 2 -6.497 13.799 -0.609 1.00 0.91 O ATOM 26 CB LYS A 2 -4.662 15.063 1.966 1.00 1.41 C ATOM 27 CG LYS A 2 -4.050 16.019 0.955 1.00 2.00 C ATOM 28 CD LYS A 2 -2.650 16.450 1.369 1.00 2.61 C ATOM 29 CE LYS A 2 -1.590 15.501 0.830 1.00 3.34 C ATOM 30 NZ LYS A 2 -1.195 15.840 -0.566 1.00 4.02 N ATOM 0 H LYS A 2 -6.200 13.627 3.448 1.00 0.88 H new ATOM 0 HA LYS A 2 -6.639 15.483 1.223 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -4.673 15.541 2.946 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.029 14.180 2.049 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -4.009 15.539 -0.023 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -4.687 16.898 0.852 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -2.456 17.458 1.004 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -2.587 16.487 2.457 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -0.711 15.536 1.474 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -1.968 14.479 0.862 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -1.427 15.045 -1.195 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -1.710 16.689 -0.876 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -0.172 16.023 -0.603 1.00 4.02 H new ATOM 44 N PHE A 3 -5.489 12.391 0.838 1.00 0.49 N ATOM 45 CA PHE A 3 -5.377 11.301 -0.122 1.00 0.44 C ATOM 46 C PHE A 3 -6.186 10.077 0.311 1.00 0.52 C ATOM 47 O PHE A 3 -6.744 10.039 1.409 1.00 1.33 O ATOM 48 CB PHE A 3 -3.909 10.911 -0.283 1.00 0.43 C ATOM 49 CG PHE A 3 -3.223 11.571 -1.445 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.666 11.363 -2.743 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.131 12.399 -1.240 1.00 1.37 C ATOM 52 CE1 PHE A 3 -3.033 11.968 -3.811 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.494 13.006 -2.305 1.00 1.56 C ATOM 54 CZ PHE A 3 -1.946 12.791 -3.592 1.00 1.31 C ATOM 0 H PHE A 3 -5.111 12.179 1.761 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.781 11.650 -1.072 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.374 11.164 0.632 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.842 9.830 -0.402 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.516 10.720 -2.920 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -1.774 12.572 -0.236 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -3.388 11.798 -4.817 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -0.643 13.648 -2.131 1.00 1.56 H new ATOM 0 HZ PHE A 3 -1.450 13.266 -4.426 1.00 1.31 H new ATOM 64 N ALA A 4 -6.231 9.075 -0.569 1.00 0.50 N ATOM 65 CA ALA A 4 -6.952 7.831 -0.308 1.00 0.42 C ATOM 66 C ALA A 4 -6.443 6.710 -1.215 1.00 0.41 C ATOM 67 O ALA A 4 -6.093 6.953 -2.373 1.00 0.55 O ATOM 68 CB ALA A 4 -8.449 8.033 -0.501 1.00 0.49 C ATOM 0 H ALA A 4 -5.770 9.104 -1.479 1.00 0.50 H new ATOM 0 HA ALA A 4 -6.771 7.542 0.727 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.971 7.097 -0.303 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.804 8.800 0.188 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.645 8.347 -1.526 1.00 0.49 H new ATOM 74 N CYS A 5 -6.397 5.485 -0.687 1.00 0.36 N ATOM 75 CA CYS A 5 -5.921 4.339 -1.460 1.00 0.37 C ATOM 76 C CYS A 5 -6.915 3.952 -2.553 1.00 0.45 C ATOM 77 O CYS A 5 -8.124 3.913 -2.320 1.00 0.50 O ATOM 78 CB CYS A 5 -5.672 3.131 -0.554 1.00 0.38 C ATOM 79 SG CYS A 5 -4.511 1.925 -1.239 1.00 0.40 S ATOM 0 H CYS A 5 -6.682 5.263 0.267 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.983 4.638 -1.927 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.292 3.482 0.406 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.622 2.635 -0.358 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.636 1.602 -0.333 1.00 0.40 H new ATOM 85 N PRO A 6 -6.410 3.651 -3.763 1.00 0.49 N ATOM 86 CA PRO A 6 -7.251 3.250 -4.896 1.00 0.59 C ATOM 87 C PRO A 6 -7.792 1.822 -4.749 1.00 0.60 C ATOM 88 O PRO A 6 -8.769 1.454 -5.405 1.00 0.67 O ATOM 89 CB PRO A 6 -6.296 3.344 -6.088 1.00 0.63 C ATOM 90 CG PRO A 6 -4.944 3.099 -5.509 1.00 0.56 C ATOM 91 CD PRO A 6 -4.976 3.667 -4.117 1.00 0.48 C ATOM 0 HA PRO A 6 -8.138 3.876 -4.990 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.540 2.604 -6.851 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.352 4.323 -6.564 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.716 2.033 -5.490 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.171 3.580 -6.108 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.387 3.065 -3.426 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.568 4.677 -4.088 1.00 0.48 H new ATOM 99 N GLU A 7 -7.148 1.023 -3.889 1.00 0.56 N ATOM 100 CA GLU A 7 -7.559 -0.361 -3.660 1.00 0.62 C ATOM 101 C GLU A 7 -8.339 -0.503 -2.352 1.00 0.64 C ATOM 102 O GLU A 7 -9.426 -1.084 -2.335 1.00 0.74 O ATOM 103 CB GLU A 7 -6.331 -1.277 -3.637 1.00 0.64 C ATOM 104 CG GLU A 7 -6.672 -2.759 -3.600 1.00 1.05 C ATOM 105 CD GLU A 7 -6.166 -3.444 -2.344 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.737 -3.198 -1.260 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.197 -4.227 -2.444 1.00 2.44 O ATOM 0 H GLU A 7 -6.339 1.315 -3.341 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.216 -0.655 -4.479 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.722 -1.076 -4.518 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.722 -1.032 -2.767 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.753 -2.881 -3.665 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.243 -3.249 -4.474 1.00 1.05 H new ATOM 114 N CYS A 8 -7.778 0.019 -1.257 1.00 0.56 N ATOM 115 CA CYS A 8 -8.425 -0.062 0.052 1.00 0.60 C ATOM 116 C CYS A 8 -9.055 1.275 0.448 1.00 0.55 C ATOM 117 O CYS A 8 -8.844 2.293 -0.212 1.00 0.52 O ATOM 118 CB CYS A 8 -7.417 -0.506 1.113 1.00 0.62 C ATOM 119 SG CYS A 8 -6.155 0.726 1.494 1.00 0.51 S ATOM 0 H CYS A 8 -6.879 0.501 -1.253 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.223 -0.801 -0.014 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -7.955 -0.754 2.028 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.927 -1.419 0.774 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.459 0.979 0.426 1.00 0.51 H new ATOM 125 N PRO A 9 -9.854 1.279 1.530 1.00 0.60 N ATOM 126 CA PRO A 9 -10.536 2.475 2.016 1.00 0.60 C ATOM 127 C PRO A 9 -9.717 3.284 3.033 1.00 0.53 C ATOM 128 O PRO A 9 -10.272 3.811 4.000 1.00 0.61 O ATOM 129 CB PRO A 9 -11.784 1.884 2.670 1.00 0.71 C ATOM 130 CG PRO A 9 -11.351 0.551 3.195 1.00 0.74 C ATOM 131 CD PRO A 9 -10.175 0.103 2.358 1.00 0.69 C ATOM 0 HA PRO A 9 -10.729 3.191 1.218 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.150 2.524 3.472 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.596 1.780 1.950 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.070 0.624 4.246 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.165 -0.171 3.132 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.330 -0.188 2.982 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.429 -0.760 1.743 1.00 0.69 H new ATOM 139 N LYS A 10 -8.403 3.399 2.808 1.00 0.45 N ATOM 140 CA LYS A 10 -7.544 4.163 3.709 1.00 0.40 C ATOM 141 C LYS A 10 -7.497 5.631 3.287 1.00 0.36 C ATOM 142 O LYS A 10 -7.755 5.965 2.129 1.00 0.45 O ATOM 143 CB LYS A 10 -6.128 3.575 3.757 1.00 0.42 C ATOM 144 CG LYS A 10 -6.084 2.111 4.170 1.00 0.59 C ATOM 145 CD LYS A 10 -6.177 1.949 5.680 1.00 0.95 C ATOM 146 CE LYS A 10 -7.608 1.688 6.130 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.084 0.333 5.732 1.00 2.02 N ATOM 0 H LYS A 10 -7.918 2.976 2.017 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.969 4.100 4.711 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.668 3.680 2.774 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.526 4.158 4.454 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.905 1.574 3.695 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.159 1.660 3.812 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.539 1.124 5.998 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.801 2.849 6.167 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.671 1.790 7.213 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.266 2.443 5.700 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -9.050 0.402 5.353 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -7.453 -0.056 5.003 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.082 -0.293 6.562 1.00 2.02 H new ATOM 161 N ARG A 11 -7.176 6.501 4.240 1.00 0.35 N ATOM 162 CA ARG A 11 -7.102 7.944 3.989 1.00 0.36 C ATOM 163 C ARG A 11 -6.033 8.587 4.869 1.00 0.40 C ATOM 164 O ARG A 11 -6.009 8.376 6.083 1.00 0.48 O ATOM 165 CB ARG A 11 -8.464 8.609 4.244 1.00 0.44 C ATOM 166 CG ARG A 11 -9.393 7.798 5.140 1.00 0.53 C ATOM 167 CD ARG A 11 -10.660 8.565 5.480 1.00 1.11 C ATOM 168 NE ARG A 11 -11.552 8.702 4.328 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.873 8.883 4.417 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.470 8.950 5.606 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.600 9.000 3.311 1.00 2.89 N ATOM 0 H ARG A 11 -6.961 6.233 5.200 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.831 8.093 2.944 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.300 9.586 4.698 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.957 8.781 3.287 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.656 6.865 4.642 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.871 7.532 6.059 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -11.187 8.053 6.286 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.394 9.555 5.851 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.139 8.656 3.397 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.918 8.863 6.459 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.479 9.088 5.663 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.150 8.952 2.397 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.609 9.138 3.376 1.00 2.89 H new ATOM 185 N PHE A 12 -5.131 9.351 4.246 1.00 0.44 N ATOM 186 CA PHE A 12 -4.043 9.998 4.979 1.00 0.53 C ATOM 187 C PHE A 12 -3.852 11.445 4.535 1.00 0.62 C ATOM 188 O PHE A 12 -4.091 11.789 3.377 1.00 0.66 O ATOM 189 CB PHE A 12 -2.731 9.233 4.779 1.00 0.56 C ATOM 190 CG PHE A 12 -2.850 7.733 4.887 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.693 7.030 4.043 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.106 7.026 5.820 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.793 5.662 4.120 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.207 5.649 5.904 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.053 4.968 5.049 1.00 0.47 C ATOM 0 H PHE A 12 -5.133 9.535 3.243 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.315 9.990 6.034 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.328 9.482 3.797 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -2.008 9.580 5.517 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.281 7.566 3.313 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.442 7.555 6.487 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.453 5.131 3.450 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.626 5.107 6.636 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.133 3.893 5.110 1.00 0.47 H new ATOM 205 N MET A 13 -3.399 12.283 5.468 1.00 0.69 N ATOM 206 CA MET A 13 -3.148 13.694 5.179 1.00 0.79 C ATOM 207 C MET A 13 -1.782 13.880 4.511 1.00 0.70 C ATOM 208 O MET A 13 -1.543 14.886 3.844 1.00 0.76 O ATOM 209 CB MET A 13 -3.220 14.525 6.465 1.00 0.91 C ATOM 210 CG MET A 13 -4.641 14.834 6.911 1.00 1.48 C ATOM 211 SD MET A 13 -5.317 13.570 8.005 1.00 1.96 S ATOM 212 CE MET A 13 -6.440 12.723 6.895 1.00 3.12 C ATOM 0 H MET A 13 -3.199 12.009 6.430 1.00 0.69 H new ATOM 0 HA MET A 13 -3.919 14.040 4.491 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.706 13.989 7.263 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.684 15.462 6.313 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.656 15.797 7.422 1.00 1.48 H new ATOM 0 HG3 MET A 13 -5.280 14.929 6.033 1.00 1.48 H new ATOM 0 HE1 MET A 13 -6.509 11.673 7.178 1.00 3.12 H new ATOM 0 HE2 MET A 13 -7.427 13.181 6.957 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.068 12.799 5.873 1.00 3.12 H new ATOM 222 N ARG A 14 -0.891 12.896 4.689 1.00 0.58 N ATOM 223 CA ARG A 14 0.444 12.944 4.098 1.00 0.52 C ATOM 224 C ARG A 14 0.503 12.098 2.828 1.00 0.48 C ATOM 225 O ARG A 14 -0.300 11.182 2.644 1.00 0.48 O ATOM 226 CB ARG A 14 1.489 12.445 5.102 1.00 0.51 C ATOM 227 CG ARG A 14 1.629 13.333 6.331 1.00 0.65 C ATOM 228 CD ARG A 14 2.233 12.573 7.503 1.00 1.57 C ATOM 229 NE ARG A 14 3.693 12.494 7.414 1.00 2.36 N ATOM 230 CZ ARG A 14 4.502 12.382 8.471 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.005 12.324 9.704 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.818 12.322 8.291 1.00 4.38 N ATOM 0 H ARG A 14 -1.075 12.057 5.239 1.00 0.58 H new ATOM 0 HA ARG A 14 0.664 13.980 3.839 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.222 11.438 5.421 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.455 12.375 4.603 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.256 14.192 6.091 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.651 13.722 6.614 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.953 13.063 8.435 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.817 11.566 7.535 1.00 1.57 H new ATOM 0 HE ARG A 14 4.118 12.527 6.487 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.996 12.365 9.850 1.00 3.59 H new ATOM 0 HH12 ARG A 14 4.633 12.238 10.503 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.206 12.362 7.349 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.439 12.236 9.095 1.00 4.38 H new ATOM 246 N SER A 15 1.458 12.412 1.955 1.00 0.50 N ATOM 247 CA SER A 15 1.622 11.682 0.701 1.00 0.55 C ATOM 248 C SER A 15 2.658 10.564 0.842 1.00 0.51 C ATOM 249 O SER A 15 2.449 9.455 0.351 1.00 0.54 O ATOM 250 CB SER A 15 2.002 12.641 -0.426 1.00 0.66 C ATOM 251 OG SER A 15 3.302 12.382 -0.937 1.00 0.69 O ATOM 0 H SER A 15 2.130 13.167 2.093 1.00 0.50 H new ATOM 0 HA SER A 15 0.669 11.216 0.451 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.273 12.558 -1.232 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.956 13.666 -0.059 1.00 0.66 H new ATOM 0 HG SER A 15 3.503 13.017 -1.656 1.00 0.69 H new ATOM 257 N ASP A 16 3.775 10.865 1.512 1.00 0.49 N ATOM 258 CA ASP A 16 4.841 9.884 1.711 1.00 0.53 C ATOM 259 C ASP A 16 4.412 8.785 2.677 1.00 0.48 C ATOM 260 O ASP A 16 4.560 7.598 2.377 1.00 0.52 O ATOM 261 CB ASP A 16 6.111 10.565 2.226 1.00 0.59 C ATOM 262 CG ASP A 16 7.348 10.134 1.463 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.929 9.085 1.817 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.737 10.843 0.511 1.00 1.27 O ATOM 0 H ASP A 16 3.962 11.779 1.924 1.00 0.49 H new ATOM 0 HA ASP A 16 5.050 9.426 0.744 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.997 11.646 2.148 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.241 10.334 3.283 1.00 0.59 H new ATOM 269 N HIS A 17 3.874 9.180 3.835 1.00 0.44 N ATOM 270 CA HIS A 17 3.421 8.213 4.833 1.00 0.44 C ATOM 271 C HIS A 17 2.311 7.336 4.265 1.00 0.38 C ATOM 272 O HIS A 17 2.310 6.120 4.464 1.00 0.42 O ATOM 273 CB HIS A 17 2.926 8.920 6.095 1.00 0.48 C ATOM 274 CG HIS A 17 3.957 9.035 7.168 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.636 9.163 8.500 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.310 9.052 7.104 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.743 9.254 9.210 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.773 9.188 8.388 1.00 0.76 N ATOM 0 H HIS A 17 3.743 10.156 4.101 1.00 0.44 H new ATOM 0 HA HIS A 17 4.271 7.584 5.097 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.581 9.919 5.828 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.065 8.379 6.488 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.911 8.973 6.210 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.798 9.364 10.283 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.754 9.231 8.663 1.00 0.76 H new ATOM 287 N LEU A 18 1.375 7.960 3.548 1.00 0.35 N ATOM 288 CA LEU A 18 0.271 7.236 2.937 1.00 0.35 C ATOM 289 C LEU A 18 0.793 6.183 1.974 1.00 0.37 C ATOM 290 O LEU A 18 0.362 5.031 2.009 1.00 0.39 O ATOM 291 CB LEU A 18 -0.638 8.203 2.189 1.00 0.44 C ATOM 292 CG LEU A 18 -1.937 7.601 1.663 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.976 8.689 1.482 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.703 6.862 0.358 1.00 0.85 C ATOM 0 H LEU A 18 1.364 8.966 3.379 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.296 6.743 3.727 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.883 9.032 2.853 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.084 8.621 1.349 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.306 6.881 2.393 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.900 8.250 1.106 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.167 9.173 2.440 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.609 9.428 0.769 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.644 6.442 0.004 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.311 7.555 -0.387 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.985 6.058 0.519 1.00 0.85 H new ATOM 306 N THR A 19 1.729 6.585 1.114 1.00 0.42 N ATOM 307 CA THR A 19 2.310 5.669 0.148 1.00 0.50 C ATOM 308 C THR A 19 3.015 4.516 0.863 1.00 0.55 C ATOM 309 O THR A 19 3.025 3.387 0.367 1.00 0.62 O ATOM 310 CB THR A 19 3.285 6.402 -0.780 1.00 0.59 C ATOM 311 OG1 THR A 19 2.612 7.403 -1.522 1.00 0.59 O ATOM 312 CG2 THR A 19 3.978 5.488 -1.769 1.00 0.73 C ATOM 0 H THR A 19 2.096 7.536 1.071 1.00 0.42 H new ATOM 0 HA THR A 19 1.504 5.259 -0.461 1.00 0.50 H new ATOM 0 HB THR A 19 4.038 6.834 -0.121 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.474 8.192 -0.957 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.653 6.073 -2.394 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.547 4.732 -1.228 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.233 5.000 -2.398 1.00 0.73 H new ATOM 320 N LEU A 20 3.579 4.799 2.045 1.00 0.54 N ATOM 321 CA LEU A 20 4.255 3.774 2.834 1.00 0.63 C ATOM 322 C LEU A 20 3.267 2.663 3.191 1.00 0.62 C ATOM 323 O LEU A 20 3.622 1.484 3.207 1.00 0.71 O ATOM 324 CB LEU A 20 4.857 4.382 4.106 1.00 0.64 C ATOM 325 CG LEU A 20 5.905 3.514 4.807 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.308 4.033 4.521 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.646 3.468 6.306 1.00 0.87 C ATOM 0 H LEU A 20 3.578 5.726 2.470 1.00 0.54 H new ATOM 0 HA LEU A 20 5.067 3.352 2.242 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.312 5.340 3.852 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.050 4.588 4.809 1.00 0.64 H new ATOM 0 HG LEU A 20 5.828 2.500 4.415 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.039 3.403 5.028 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.492 4.011 3.447 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.398 5.057 4.883 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.401 2.846 6.787 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.693 4.477 6.715 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.658 3.047 6.492 1.00 0.87 H new ATOM 339 N HIS A 21 2.019 3.057 3.456 1.00 0.53 N ATOM 340 CA HIS A 21 0.957 2.121 3.789 1.00 0.53 C ATOM 341 C HIS A 21 0.680 1.174 2.629 1.00 0.54 C ATOM 342 O HIS A 21 0.595 -0.037 2.804 1.00 0.60 O ATOM 343 CB HIS A 21 -0.327 2.903 4.143 1.00 0.47 C ATOM 344 CG HIS A 21 -1.456 2.755 3.156 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.131 3.812 2.596 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.032 1.640 2.638 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.077 3.315 1.791 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.055 2.003 1.782 1.00 0.47 N ATOM 0 H HIS A 21 1.723 4.033 3.444 1.00 0.53 H new ATOM 0 HA HIS A 21 1.275 1.527 4.646 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.675 2.575 5.122 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.078 3.960 4.231 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.944 4.801 2.764 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.736 0.625 2.861 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.770 3.917 1.222 1.00 0.88 H new ATOM 356 N ILE A 22 0.500 1.758 1.450 1.00 0.51 N ATOM 357 CA ILE A 22 0.174 1.000 0.242 1.00 0.54 C ATOM 358 C ILE A 22 1.191 -0.109 -0.047 1.00 0.63 C ATOM 359 O ILE A 22 0.897 -1.034 -0.807 1.00 0.70 O ATOM 360 CB ILE A 22 0.008 1.927 -0.983 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.849 3.143 -0.614 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.651 1.182 -2.134 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.486 4.389 -1.377 1.00 0.51 C ATOM 0 H ILE A 22 0.575 2.764 1.302 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.783 0.515 0.433 1.00 0.54 H new ATOM 0 HB ILE A 22 0.999 2.259 -1.293 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.897 2.907 -0.797 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.748 3.338 0.454 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.759 1.852 -2.987 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.033 0.330 -2.418 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.634 0.829 -1.823 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.133 5.209 -1.064 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.553 4.650 -1.175 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.615 4.212 -2.445 1.00 0.51 H new ATOM 375 N LEU A 23 2.369 -0.046 0.589 1.00 0.65 N ATOM 376 CA LEU A 23 3.381 -1.083 0.414 1.00 0.75 C ATOM 377 C LEU A 23 2.791 -2.456 0.751 1.00 0.79 C ATOM 378 O LEU A 23 3.204 -3.471 0.187 1.00 0.86 O ATOM 379 CB LEU A 23 4.600 -0.802 1.298 1.00 0.84 C ATOM 380 CG LEU A 23 5.568 0.252 0.753 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.526 0.713 1.840 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.336 -0.295 -0.442 1.00 1.27 C ATOM 0 H LEU A 23 2.638 0.707 1.222 1.00 0.65 H new ATOM 0 HA LEU A 23 3.702 -1.080 -0.628 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.251 -0.480 2.279 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.146 -1.734 1.444 1.00 0.84 H new ATOM 0 HG LEU A 23 4.987 1.113 0.423 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.205 1.462 1.433 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.960 1.147 2.664 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.101 -0.139 2.204 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.019 0.468 -0.816 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.905 -1.174 -0.138 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.635 -0.572 -1.229 1.00 1.27 H new ATOM 394 N LEU A 24 1.805 -2.474 1.664 1.00 0.77 N ATOM 395 CA LEU A 24 1.133 -3.716 2.064 1.00 0.85 C ATOM 396 C LEU A 24 0.619 -4.463 0.832 1.00 0.79 C ATOM 397 O LEU A 24 0.874 -5.657 0.665 1.00 0.83 O ATOM 398 CB LEU A 24 -0.052 -3.428 3.000 1.00 0.91 C ATOM 399 CG LEU A 24 0.238 -2.505 4.189 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.945 -1.573 4.441 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.549 -3.323 5.434 1.00 1.80 C ATOM 0 H LEU A 24 1.457 -1.640 2.138 1.00 0.77 H new ATOM 0 HA LEU A 24 1.863 -4.329 2.592 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.856 -2.986 2.411 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.424 -4.377 3.385 1.00 0.91 H new ATOM 0 HG LEU A 24 1.111 -1.897 3.951 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.723 -0.924 5.288 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.124 -0.964 3.555 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.834 -2.164 4.660 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.753 -2.652 6.269 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.305 -3.955 5.677 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.423 -3.948 5.250 1.00 1.80 H new ATOM 413 N HIS A 25 -0.103 -3.738 -0.027 1.00 0.72 N ATOM 414 CA HIS A 25 -0.661 -4.310 -1.254 1.00 0.70 C ATOM 415 C HIS A 25 0.450 -4.727 -2.216 1.00 0.73 C ATOM 416 O HIS A 25 0.345 -5.760 -2.882 1.00 0.75 O ATOM 417 CB HIS A 25 -1.594 -3.304 -1.941 1.00 0.69 C ATOM 418 CG HIS A 25 -2.524 -2.601 -0.999 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.446 -3.245 -0.205 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.651 -1.279 -0.723 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.090 -2.314 0.511 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.644 -1.105 0.234 1.00 0.72 N ATOM 0 H HIS A 25 -0.315 -2.749 0.106 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.234 -5.196 -0.980 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.991 -2.561 -2.463 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.182 -3.825 -2.696 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -2.072 -0.487 -1.175 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -4.874 -2.527 1.223 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -3.962 -0.224 0.638 1.00 0.72 H new ATOM 430 N GLU A 26 1.514 -3.920 -2.277 1.00 0.80 N ATOM 431 CA GLU A 26 2.655 -4.201 -3.150 1.00 0.89 C ATOM 432 C GLU A 26 3.198 -5.613 -2.914 1.00 0.78 C ATOM 433 O GLU A 26 3.581 -6.301 -3.861 1.00 0.90 O ATOM 434 CB GLU A 26 3.764 -3.171 -2.919 1.00 1.15 C ATOM 435 CG GLU A 26 4.797 -3.124 -4.034 1.00 1.74 C ATOM 436 CD GLU A 26 6.201 -2.871 -3.516 1.00 2.61 C ATOM 437 OE1 GLU A 26 6.869 -3.848 -3.113 1.00 2.91 O ATOM 438 OE2 GLU A 26 6.631 -1.699 -3.511 1.00 3.48 O ATOM 0 H GLU A 26 1.607 -3.064 -1.730 1.00 0.80 H new ATOM 0 HA GLU A 26 2.312 -4.135 -4.182 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.314 -2.184 -2.811 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.267 -3.397 -1.979 1.00 1.15 H new ATOM 0 HG2 GLU A 26 4.779 -4.067 -4.581 1.00 1.74 H new ATOM 0 HG3 GLU A 26 4.528 -2.340 -4.742 1.00 1.74 H new ATOM 445 N ASN A 27 3.218 -6.039 -1.647 1.00 0.80 N ATOM 446 CA ASN A 27 3.703 -7.370 -1.290 1.00 0.85 C ATOM 447 C ASN A 27 2.661 -8.433 -1.642 1.00 0.76 C ATOM 448 O ASN A 27 1.881 -8.865 -0.789 1.00 1.61 O ATOM 449 CB ASN A 27 4.042 -7.430 0.205 1.00 1.35 C ATOM 450 CG ASN A 27 4.985 -8.570 0.542 1.00 1.93 C ATOM 451 OD1 ASN A 27 4.566 -9.722 0.660 1.00 2.60 O ATOM 452 ND2 ASN A 27 6.267 -8.256 0.700 1.00 2.43 N ATOM 0 H ASN A 27 2.904 -5.480 -0.854 1.00 0.80 H new ATOM 0 HA ASN A 27 4.609 -7.572 -1.862 1.00 0.85 H new ATOM 0 HB2 ASN A 27 4.495 -6.486 0.510 1.00 1.35 H new ATOM 0 HB3 ASN A 27 3.122 -7.542 0.779 1.00 1.35 H new ATOM 0 HD21 ASN A 27 6.946 -8.983 0.928 1.00 2.43 H new ATOM 0 HD22 ASN A 27 6.572 -7.289 0.593 1.00 2.43 H new ATOM 459 N LYS A 28 2.650 -8.845 -2.911 1.00 0.98 N ATOM 460 CA LYS A 28 1.703 -9.852 -3.389 1.00 1.34 C ATOM 461 C LYS A 28 2.110 -10.383 -4.766 1.00 2.12 C ATOM 462 O LYS A 28 3.122 -9.962 -5.330 1.00 2.87 O ATOM 463 CB LYS A 28 0.290 -9.259 -3.454 1.00 1.96 C ATOM 464 CG LYS A 28 -0.776 -10.156 -2.845 1.00 2.53 C ATOM 465 CD LYS A 28 -1.895 -9.343 -2.209 1.00 3.45 C ATOM 466 CE LYS A 28 -1.661 -9.139 -0.719 1.00 4.19 C ATOM 467 NZ LYS A 28 -1.035 -7.819 -0.428 1.00 4.53 N ATOM 0 H LYS A 28 3.288 -8.496 -3.627 1.00 0.98 H new ATOM 0 HA LYS A 28 1.712 -10.685 -2.686 1.00 1.34 H new ATOM 0 HB2 LYS A 28 0.284 -8.299 -2.937 1.00 1.96 H new ATOM 0 HB3 LYS A 28 0.035 -9.062 -4.495 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -1.190 -10.805 -3.616 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -0.323 -10.803 -2.094 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -1.967 -8.374 -2.703 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -2.847 -9.851 -2.362 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -2.611 -9.215 -0.189 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -1.020 -9.935 -0.340 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -0.098 -7.966 -0.001 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -0.932 -7.281 -1.312 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -1.637 -7.287 0.232 1.00 4.53 H new ATOM 481 N LYS A 29 1.311 -11.311 -5.299 1.00 2.71 N ATOM 482 CA LYS A 29 1.579 -11.903 -6.611 1.00 3.85 C ATOM 483 C LYS A 29 1.585 -10.841 -7.715 1.00 4.78 C ATOM 484 O LYS A 29 2.363 -11.000 -8.679 1.00 5.38 O ATOM 485 CB LYS A 29 0.543 -12.989 -6.932 1.00 4.19 C ATOM 486 CG LYS A 29 -0.894 -12.484 -6.960 1.00 4.80 C ATOM 487 CD LYS A 29 -1.559 -12.762 -8.300 1.00 5.50 C ATOM 488 CE LYS A 29 -1.294 -11.647 -9.300 1.00 6.30 C ATOM 489 NZ LYS A 29 -2.093 -11.815 -10.546 1.00 7.15 N ATOM 0 H LYS A 29 0.473 -11.669 -4.841 1.00 2.71 H new ATOM 0 HA LYS A 29 2.570 -12.355 -6.572 1.00 3.85 H new ATOM 0 HB2 LYS A 29 0.782 -13.430 -7.900 1.00 4.19 H new ATOM 0 HB3 LYS A 29 0.624 -13.784 -6.191 1.00 4.19 H new ATOM 0 HG2 LYS A 29 -1.464 -12.963 -6.164 1.00 4.80 H new ATOM 0 HG3 LYS A 29 -0.908 -11.412 -6.762 1.00 4.80 H new ATOM 0 HD2 LYS A 29 -1.190 -13.706 -8.701 1.00 5.50 H new ATOM 0 HD3 LYS A 29 -2.634 -12.875 -8.157 1.00 5.50 H new ATOM 0 HE2 LYS A 29 -1.532 -10.686 -8.843 1.00 6.30 H new ATOM 0 HE3 LYS A 29 -0.233 -11.628 -9.549 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 -1.883 -11.035 -11.201 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 -1.848 -12.720 -10.996 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 -3.106 -11.808 -10.312 1.00 7.15 H new TER 503 LYS A 29