USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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 145:sc= -0.765! USER MOD Set 1.2: A 8 CYS SG : rot -56:sc= -2.89! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.32! C(o=-16!,f=-21!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -3.31! C(o=-16!,f=-18!) USER MOD Set 2.1: A 1 TYR N :NH3+ 161:sc= 0.358 (180deg=0.0952) USER MOD Set 2.2: A 13 MET CE :methyl 180:sc= -0.0116 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.59) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.06 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.354 14.236 5.949 1.00 2.09 N ATOM 2 CA TYR A 1 -7.532 13.423 5.008 1.00 1.48 C ATOM 3 C TYR A 1 -7.738 13.875 3.564 1.00 1.12 C ATOM 4 O TYR A 1 -8.873 13.983 3.094 1.00 1.44 O ATOM 5 CB TYR A 1 -7.915 11.948 5.162 1.00 1.73 C ATOM 6 CG TYR A 1 -7.772 11.425 6.575 1.00 2.39 C ATOM 7 CD1 TYR A 1 -6.519 11.198 7.130 1.00 2.60 C ATOM 8 CD2 TYR A 1 -8.892 11.162 7.355 1.00 3.44 C ATOM 9 CE1 TYR A 1 -6.386 10.722 8.419 1.00 3.57 C ATOM 10 CE2 TYR A 1 -8.767 10.686 8.645 1.00 4.29 C ATOM 11 CZ TYR A 1 -7.512 10.468 9.173 1.00 4.29 C ATOM 12 OH TYR A 1 -7.383 9.993 10.458 1.00 5.32 O ATOM 0 H1 TYR A 1 -8.454 13.728 6.851 1.00 2.09 H new ATOM 0 H2 TYR A 1 -7.887 15.150 6.117 1.00 2.09 H new ATOM 0 H3 TYR A 1 -9.295 14.398 5.537 1.00 2.09 H new ATOM 0 HA TYR A 1 -6.478 13.560 5.249 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -8.947 11.814 4.838 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -7.292 11.349 4.498 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -5.634 11.397 6.543 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -9.876 11.333 6.945 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -5.404 10.549 8.835 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -9.648 10.485 9.237 1.00 4.29 H new ATOM 0 HH TYR A 1 -8.272 9.868 10.851 1.00 5.32 H new ATOM 22 N LYS A 2 -6.633 14.145 2.870 1.00 0.88 N ATOM 23 CA LYS A 2 -6.687 14.596 1.480 1.00 0.93 C ATOM 24 C LYS A 2 -6.528 13.433 0.500 1.00 0.72 C ATOM 25 O LYS A 2 -7.232 13.366 -0.508 1.00 0.91 O ATOM 26 CB LYS A 2 -5.601 15.644 1.222 1.00 1.41 C ATOM 27 CG LYS A 2 -6.017 17.059 1.594 1.00 2.00 C ATOM 28 CD LYS A 2 -5.801 18.030 0.441 1.00 2.61 C ATOM 29 CE LYS A 2 -4.848 19.151 0.825 1.00 3.34 C ATOM 30 NZ LYS A 2 -4.468 19.987 -0.350 1.00 4.02 N ATOM 0 H LYS A 2 -5.689 14.059 3.248 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.669 15.040 1.317 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -4.708 15.376 1.788 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -5.329 15.620 0.167 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -7.068 17.065 1.883 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.446 17.390 2.461 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -5.403 17.492 -0.419 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -6.758 18.453 0.137 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -5.315 19.781 1.582 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -3.950 18.726 1.273 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -3.818 20.739 -0.045 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -3.999 19.392 -1.062 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -5.322 20.414 -0.763 1.00 4.02 H new ATOM 44 N PHE A 3 -5.589 12.530 0.789 1.00 0.49 N ATOM 45 CA PHE A 3 -5.328 11.389 -0.076 1.00 0.44 C ATOM 46 C PHE A 3 -6.183 10.178 0.299 1.00 0.52 C ATOM 47 O PHE A 3 -6.753 10.113 1.391 1.00 1.33 O ATOM 48 CB PHE A 3 -3.851 11.014 0.001 1.00 0.43 C ATOM 49 CG PHE A 3 -2.951 11.901 -0.813 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.548 13.135 -0.325 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.508 11.501 -2.063 1.00 1.37 C ATOM 52 CE1 PHE A 3 -1.718 13.951 -1.070 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.678 12.314 -2.812 1.00 1.56 C ATOM 54 CZ PHE A 3 -1.283 13.540 -2.315 1.00 1.31 C ATOM 0 H PHE A 3 -4.998 12.571 1.619 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.590 11.679 -1.093 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.532 11.048 1.043 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.730 9.984 -0.336 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -2.886 13.462 0.647 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.815 10.543 -2.457 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -1.410 14.909 -0.679 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.339 11.990 -3.785 1.00 1.56 H new ATOM 0 HZ PHE A 3 -0.635 14.177 -2.899 1.00 1.31 H new ATOM 64 N ALA A 4 -6.252 9.215 -0.624 1.00 0.50 N ATOM 65 CA ALA A 4 -7.017 7.987 -0.420 1.00 0.42 C ATOM 66 C ALA A 4 -6.437 6.846 -1.256 1.00 0.41 C ATOM 67 O ALA A 4 -5.907 7.075 -2.347 1.00 0.55 O ATOM 68 CB ALA A 4 -8.482 8.212 -0.769 1.00 0.49 C ATOM 0 H ALA A 4 -5.781 9.266 -1.528 1.00 0.50 H new ATOM 0 HA ALA A 4 -6.949 7.709 0.632 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.039 7.289 -0.612 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.892 8.996 -0.132 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.565 8.513 -1.813 1.00 0.49 H new ATOM 74 N CYS A 5 -6.529 5.619 -0.741 1.00 0.36 N ATOM 75 CA CYS A 5 -6.002 4.451 -1.448 1.00 0.37 C ATOM 76 C CYS A 5 -6.952 3.981 -2.548 1.00 0.45 C ATOM 77 O CYS A 5 -8.165 3.912 -2.345 1.00 0.50 O ATOM 78 CB CYS A 5 -5.746 3.296 -0.478 1.00 0.38 C ATOM 79 SG CYS A 5 -4.607 2.043 -1.113 1.00 0.40 S ATOM 0 H CYS A 5 -6.961 5.409 0.159 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.061 4.756 -1.906 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.346 3.698 0.453 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.696 2.820 -0.237 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.887 1.577 -0.137 1.00 0.40 H new ATOM 85 N PRO A 6 -6.404 3.634 -3.728 1.00 0.49 N ATOM 86 CA PRO A 6 -7.200 3.148 -4.859 1.00 0.59 C ATOM 87 C PRO A 6 -7.632 1.687 -4.686 1.00 0.60 C ATOM 88 O PRO A 6 -8.559 1.226 -5.353 1.00 0.67 O ATOM 89 CB PRO A 6 -6.240 3.290 -6.040 1.00 0.63 C ATOM 90 CG PRO A 6 -4.884 3.113 -5.443 1.00 0.56 C ATOM 91 CD PRO A 6 -4.961 3.677 -4.049 1.00 0.48 C ATOM 0 HA PRO A 6 -8.132 3.702 -4.976 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.438 2.539 -6.805 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.339 4.265 -6.517 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.603 2.060 -5.422 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.129 3.633 -6.032 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.377 3.084 -3.345 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.572 4.695 -4.008 1.00 0.48 H new ATOM 99 N GLU A 7 -6.952 0.964 -3.785 1.00 0.56 N ATOM 100 CA GLU A 7 -7.259 -0.438 -3.522 1.00 0.62 C ATOM 101 C GLU A 7 -8.121 -0.589 -2.269 1.00 0.64 C ATOM 102 O GLU A 7 -9.139 -1.280 -2.289 1.00 0.74 O ATOM 103 CB GLU A 7 -5.963 -1.236 -3.353 1.00 0.64 C ATOM 104 CG GLU A 7 -5.526 -1.973 -4.607 1.00 1.05 C ATOM 105 CD GLU A 7 -4.143 -2.581 -4.470 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.154 -1.882 -4.778 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.048 -3.756 -4.052 1.00 1.92 O ATOM 0 H GLU A 7 -6.183 1.335 -3.227 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.818 -0.825 -4.374 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.167 -0.557 -3.047 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.095 -1.957 -2.547 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.245 -2.761 -4.831 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.535 -1.284 -5.451 1.00 1.05 H new ATOM 114 N CYS A 8 -7.699 0.057 -1.177 1.00 0.56 N ATOM 115 CA CYS A 8 -8.427 -0.011 0.088 1.00 0.60 C ATOM 116 C CYS A 8 -9.059 1.335 0.439 1.00 0.55 C ATOM 117 O CYS A 8 -8.804 2.345 -0.220 1.00 0.52 O ATOM 118 CB CYS A 8 -7.485 -0.463 1.206 1.00 0.62 C ATOM 119 SG CYS A 8 -6.245 0.764 1.671 1.00 0.51 S ATOM 0 H CYS A 8 -6.857 0.632 -1.147 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.232 -0.738 -0.021 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.078 -0.715 2.085 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.977 -1.375 0.891 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.557 1.105 0.622 1.00 0.51 H new ATOM 125 N PRO A 9 -9.906 1.361 1.482 1.00 0.60 N ATOM 126 CA PRO A 9 -10.592 2.573 1.922 1.00 0.60 C ATOM 127 C PRO A 9 -9.795 3.387 2.951 1.00 0.53 C ATOM 128 O PRO A 9 -10.377 3.974 3.866 1.00 0.61 O ATOM 129 CB PRO A 9 -11.869 2.011 2.542 1.00 0.71 C ATOM 130 CG PRO A 9 -11.480 0.674 3.092 1.00 0.74 C ATOM 131 CD PRO A 9 -10.279 0.200 2.307 1.00 0.69 C ATOM 0 HA PRO A 9 -10.753 3.277 1.105 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.247 2.666 3.327 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.660 1.916 1.798 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.241 0.749 4.153 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.304 -0.034 3.000 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.464 -0.098 2.967 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.522 -0.665 1.690 1.00 0.69 H new ATOM 139 N LYS A 10 -8.466 3.436 2.795 1.00 0.45 N ATOM 140 CA LYS A 10 -7.623 4.197 3.712 1.00 0.40 C ATOM 141 C LYS A 10 -7.541 5.659 3.277 1.00 0.36 C ATOM 142 O LYS A 10 -7.784 5.990 2.114 1.00 0.45 O ATOM 143 CB LYS A 10 -6.216 3.590 3.809 1.00 0.42 C ATOM 144 CG LYS A 10 -6.196 2.164 4.340 1.00 0.59 C ATOM 145 CD LYS A 10 -6.257 2.132 5.860 1.00 0.95 C ATOM 146 CE LYS A 10 -7.690 2.030 6.360 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.780 1.286 7.648 1.00 2.02 N ATOM 0 H LYS A 10 -7.959 2.961 2.048 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.080 4.150 4.701 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.755 3.606 2.821 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.604 4.217 4.457 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.040 1.610 3.930 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.290 1.661 4.001 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.680 1.284 6.230 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -5.794 3.033 6.263 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -8.101 3.031 6.490 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -8.301 1.530 5.609 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.773 1.239 7.953 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -7.412 0.322 7.518 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -7.218 1.777 8.372 1.00 2.02 H new ATOM 161 N ARG A 11 -7.204 6.525 4.226 1.00 0.35 N ATOM 162 CA ARG A 11 -7.092 7.961 3.967 1.00 0.36 C ATOM 163 C ARG A 11 -6.016 8.579 4.856 1.00 0.40 C ATOM 164 O ARG A 11 -5.983 8.330 6.063 1.00 0.48 O ATOM 165 CB ARG A 11 -8.438 8.654 4.205 1.00 0.44 C ATOM 166 CG ARG A 11 -9.081 8.304 5.540 1.00 0.53 C ATOM 167 CD ARG A 11 -10.577 8.581 5.530 1.00 1.11 C ATOM 168 NE ARG A 11 -11.360 7.388 5.856 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.696 7.355 5.883 1.00 2.28 C ATOM 170 NH1 ARG A 11 -13.405 8.448 5.604 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.325 6.226 6.191 1.00 2.89 N ATOM 0 H ARG A 11 -7.002 6.258 5.189 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.807 8.103 2.924 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.295 9.733 4.153 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.122 8.384 3.401 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.907 7.252 5.764 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.609 8.881 6.335 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.804 9.370 6.247 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.871 8.949 4.547 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.855 6.529 6.076 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.929 9.318 5.368 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -14.424 8.414 5.627 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.788 5.386 6.407 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.344 6.200 6.212 1.00 2.89 H new ATOM 185 N PHE A 12 -5.120 9.360 4.251 1.00 0.44 N ATOM 186 CA PHE A 12 -4.026 9.981 4.995 1.00 0.53 C ATOM 187 C PHE A 12 -3.831 11.440 4.594 1.00 0.62 C ATOM 188 O PHE A 12 -4.094 11.824 3.452 1.00 0.66 O ATOM 189 CB PHE A 12 -2.723 9.211 4.767 1.00 0.56 C ATOM 190 CG PHE A 12 -2.849 7.710 4.873 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.706 7.013 4.035 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.100 6.997 5.795 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.813 5.646 4.110 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.208 5.620 5.877 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.067 4.946 5.030 1.00 0.47 C ATOM 0 H PHE A 12 -5.131 9.576 3.254 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.291 9.948 6.052 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.338 9.460 3.778 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.984 9.552 5.492 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.299 7.554 3.312 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.425 7.521 6.456 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.483 5.120 3.446 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.622 5.073 6.601 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.153 3.871 5.090 1.00 0.47 H new ATOM 205 N MET A 13 -3.350 12.244 5.542 1.00 0.69 N ATOM 206 CA MET A 13 -3.094 13.662 5.297 1.00 0.79 C ATOM 207 C MET A 13 -1.754 13.859 4.581 1.00 0.70 C ATOM 208 O MET A 13 -1.545 14.874 3.913 1.00 0.76 O ATOM 209 CB MET A 13 -3.098 14.441 6.616 1.00 0.91 C ATOM 210 CG MET A 13 -4.482 14.608 7.223 1.00 1.48 C ATOM 211 SD MET A 13 -5.394 15.989 6.505 1.00 1.96 S ATOM 212 CE MET A 13 -6.417 16.478 7.892 1.00 3.12 C ATOM 0 H MET A 13 -3.129 11.936 6.489 1.00 0.69 H new ATOM 0 HA MET A 13 -3.890 14.042 4.656 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.456 13.928 7.332 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.664 15.426 6.447 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.050 13.689 7.080 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.387 14.760 8.298 1.00 1.48 H new ATOM 0 HE1 MET A 13 -7.041 17.324 7.604 1.00 3.12 H new ATOM 0 HE2 MET A 13 -7.052 15.643 8.188 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.781 16.765 8.730 1.00 3.12 H new ATOM 222 N ARG A 14 -0.853 12.881 4.722 1.00 0.58 N ATOM 223 CA ARG A 14 0.464 12.942 4.091 1.00 0.52 C ATOM 224 C ARG A 14 0.492 12.109 2.811 1.00 0.48 C ATOM 225 O ARG A 14 -0.332 11.212 2.625 1.00 0.48 O ATOM 226 CB ARG A 14 1.540 12.437 5.057 1.00 0.51 C ATOM 227 CG ARG A 14 1.658 13.261 6.330 1.00 0.65 C ATOM 228 CD ARG A 14 2.004 12.390 7.528 1.00 1.57 C ATOM 229 NE ARG A 14 3.384 12.589 7.971 1.00 2.36 N ATOM 230 CZ ARG A 14 3.738 13.301 9.047 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.819 13.912 9.794 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.022 13.408 9.373 1.00 4.38 N ATOM 0 H ARG A 14 -1.015 12.036 5.270 1.00 0.58 H new ATOM 0 HA ARG A 14 0.668 13.982 3.836 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.319 11.403 5.324 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.503 12.436 4.546 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.425 14.025 6.201 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.718 13.781 6.516 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.324 12.616 8.349 1.00 1.57 H new ATOM 0 HD3 ARG A 14 1.854 11.342 7.269 1.00 1.57 H new ATOM 0 HE ARG A 14 4.127 12.156 7.422 1.00 2.36 H new ATOM 0 HH11 ARG A 14 1.832 13.840 9.548 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.103 14.452 10.612 1.00 3.59 H new ATOM 0 HH21 ARG A 14 5.733 12.948 8.804 1.00 4.38 H new ATOM 0 HH22 ARG A 14 5.297 13.950 10.192 1.00 4.38 H new ATOM 246 N SER A 15 1.447 12.413 1.934 1.00 0.50 N ATOM 247 CA SER A 15 1.589 11.693 0.671 1.00 0.55 C ATOM 248 C SER A 15 2.613 10.564 0.794 1.00 0.51 C ATOM 249 O SER A 15 2.365 9.442 0.351 1.00 0.54 O ATOM 250 CB SER A 15 1.975 12.658 -0.447 1.00 0.66 C ATOM 251 OG SER A 15 2.955 12.106 -1.314 1.00 0.69 O ATOM 0 H SER A 15 2.134 13.154 2.075 1.00 0.50 H new ATOM 0 HA SER A 15 0.628 11.243 0.423 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.087 12.918 -1.023 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.355 13.582 -0.012 1.00 0.66 H new ATOM 0 HG SER A 15 3.173 12.754 -2.016 1.00 0.69 H new ATOM 257 N ASP A 16 3.764 10.870 1.400 1.00 0.49 N ATOM 258 CA ASP A 16 4.828 9.881 1.580 1.00 0.53 C ATOM 259 C ASP A 16 4.421 8.802 2.581 1.00 0.48 C ATOM 260 O ASP A 16 4.554 7.610 2.300 1.00 0.52 O ATOM 261 CB ASP A 16 6.118 10.558 2.040 1.00 0.59 C ATOM 262 CG ASP A 16 7.355 9.887 1.476 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.807 8.882 2.067 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.872 10.362 0.443 1.00 1.14 O ATOM 0 H ASP A 16 3.982 11.794 1.773 1.00 0.49 H new ATOM 0 HA ASP A 16 5.000 9.404 0.615 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.105 11.604 1.735 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.165 10.544 3.129 1.00 0.59 H new ATOM 269 N HIS A 17 3.921 9.224 3.746 1.00 0.44 N ATOM 270 CA HIS A 17 3.492 8.282 4.780 1.00 0.44 C ATOM 271 C HIS A 17 2.368 7.390 4.261 1.00 0.38 C ATOM 272 O HIS A 17 2.361 6.183 4.506 1.00 0.42 O ATOM 273 CB HIS A 17 3.025 9.024 6.032 1.00 0.48 C ATOM 274 CG HIS A 17 4.120 9.319 7.007 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.880 9.625 8.329 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.464 9.366 6.849 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.028 9.851 8.940 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.004 9.699 8.065 1.00 0.76 N ATOM 0 H HIS A 17 3.804 10.206 3.995 1.00 0.44 H new ATOM 0 HA HIS A 17 4.348 7.659 5.040 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.556 9.962 5.733 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.259 8.429 6.530 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.009 9.177 5.936 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.148 10.116 9.980 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.999 9.811 8.261 1.00 0.76 H new ATOM 287 N LEU A 18 1.427 7.991 3.530 1.00 0.35 N ATOM 288 CA LEU A 18 0.310 7.253 2.959 1.00 0.35 C ATOM 289 C LEU A 18 0.815 6.164 2.028 1.00 0.37 C ATOM 290 O LEU A 18 0.377 5.015 2.107 1.00 0.39 O ATOM 291 CB LEU A 18 -0.602 8.199 2.190 1.00 0.44 C ATOM 292 CG LEU A 18 -1.901 7.585 1.680 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.943 8.665 1.487 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.671 6.832 0.384 1.00 0.85 C ATOM 0 H LEU A 18 1.421 8.990 3.322 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.251 6.792 3.772 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.847 9.043 2.834 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.050 8.597 1.339 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.262 6.874 2.423 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.868 8.217 1.123 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.131 9.163 2.438 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.582 9.394 0.761 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.612 6.403 0.040 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.287 7.517 -0.372 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.948 6.034 0.551 1.00 0.85 H new ATOM 306 N THR A 19 1.744 6.533 1.145 1.00 0.42 N ATOM 307 CA THR A 19 2.313 5.584 0.204 1.00 0.50 C ATOM 308 C THR A 19 3.018 4.452 0.951 1.00 0.55 C ATOM 309 O THR A 19 3.019 3.308 0.494 1.00 0.62 O ATOM 310 CB THR A 19 3.286 6.282 -0.753 1.00 0.59 C ATOM 311 OG1 THR A 19 2.634 7.321 -1.463 1.00 0.59 O ATOM 312 CG2 THR A 19 3.900 5.349 -1.776 1.00 0.73 C ATOM 0 H THR A 19 2.114 7.480 1.066 1.00 0.42 H new ATOM 0 HA THR A 19 1.501 5.160 -0.387 1.00 0.50 H new ATOM 0 HB THR A 19 4.081 6.672 -0.117 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.511 8.094 -0.873 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.578 5.910 -2.420 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.454 4.562 -1.264 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.111 4.903 -2.381 1.00 0.73 H new ATOM 320 N LEU A 20 3.593 4.775 2.118 1.00 0.54 N ATOM 321 CA LEU A 20 4.270 3.775 2.941 1.00 0.63 C ATOM 322 C LEU A 20 3.295 2.654 3.301 1.00 0.62 C ATOM 323 O LEU A 20 3.673 1.485 3.361 1.00 0.71 O ATOM 324 CB LEU A 20 4.836 4.421 4.211 1.00 0.64 C ATOM 325 CG LEU A 20 5.858 3.572 4.973 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.040 4.423 5.412 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.205 2.903 6.174 1.00 0.87 C ATOM 0 H LEU A 20 3.601 5.717 2.508 1.00 0.54 H new ATOM 0 HA LEU A 20 5.099 3.353 2.374 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.303 5.368 3.941 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.008 4.654 4.881 1.00 0.64 H new ATOM 0 HG LEU A 20 6.226 2.794 4.304 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.755 3.802 5.952 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.523 4.854 4.535 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.690 5.223 6.064 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.945 2.304 6.704 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.808 3.666 6.844 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.393 2.260 5.835 1.00 0.87 H new ATOM 339 N HIS A 21 2.032 3.030 3.518 1.00 0.53 N ATOM 340 CA HIS A 21 0.978 2.082 3.845 1.00 0.53 C ATOM 341 C HIS A 21 0.735 1.123 2.695 1.00 0.54 C ATOM 342 O HIS A 21 0.680 -0.087 2.886 1.00 0.60 O ATOM 343 CB HIS A 21 -0.325 2.848 4.171 1.00 0.47 C ATOM 344 CG HIS A 21 -1.457 2.637 3.193 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.179 3.658 2.623 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.994 1.491 2.701 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.114 3.109 1.836 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.041 1.798 1.850 1.00 0.47 N ATOM 0 H HIS A 21 1.718 3.999 3.471 1.00 0.53 H new ATOM 0 HA HIS A 21 1.291 1.503 4.714 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.664 2.551 5.164 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.099 3.913 4.217 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.030 4.656 2.772 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.656 0.493 2.938 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.836 3.673 1.263 1.00 0.88 H new ATOM 356 N ILE A 22 0.551 1.691 1.511 1.00 0.51 N ATOM 357 CA ILE A 22 0.251 0.916 0.308 1.00 0.54 C ATOM 358 C ILE A 22 1.299 -0.165 0.016 1.00 0.63 C ATOM 359 O ILE A 22 1.056 -1.052 -0.803 1.00 0.70 O ATOM 360 CB ILE A 22 0.045 1.833 -0.920 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.842 3.025 -0.545 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.603 1.064 -2.062 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.501 4.292 -1.281 1.00 0.51 C ATOM 0 H ILE A 22 0.605 2.697 1.354 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.686 0.397 0.509 1.00 0.54 H new ATOM 0 HB ILE A 22 1.022 2.192 -1.243 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.882 2.769 -0.745 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.758 3.205 0.527 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.739 1.727 -2.916 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.038 0.230 -2.349 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.572 0.683 -1.740 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.172 5.090 -0.962 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.529 4.574 -1.062 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.613 4.131 -2.353 1.00 0.51 H new ATOM 375 N LEU A 23 2.444 -0.124 0.711 1.00 0.65 N ATOM 376 CA LEU A 23 3.471 -1.146 0.530 1.00 0.75 C ATOM 377 C LEU A 23 2.867 -2.535 0.751 1.00 0.79 C ATOM 378 O LEU A 23 3.250 -3.495 0.082 1.00 0.86 O ATOM 379 CB LEU A 23 4.642 -0.924 1.493 1.00 0.84 C ATOM 380 CG LEU A 23 5.867 -0.242 0.878 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.678 1.266 0.839 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.124 -0.606 1.657 1.00 1.27 C ATOM 0 H LEU A 23 2.676 0.597 1.394 1.00 0.65 H new ATOM 0 HA LEU A 23 3.850 -1.075 -0.489 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.293 -0.322 2.332 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.947 -1.889 1.898 1.00 0.84 H new ATOM 0 HG LEU A 23 5.981 -0.597 -0.146 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.559 1.732 0.399 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.801 1.507 0.238 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.537 1.641 1.853 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.986 -0.113 1.207 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.018 -0.280 2.692 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.269 -1.686 1.630 1.00 1.27 H new ATOM 394 N LEU A 24 1.904 -2.629 1.687 1.00 0.77 N ATOM 395 CA LEU A 24 1.234 -3.904 1.975 1.00 0.85 C ATOM 396 C LEU A 24 0.593 -4.486 0.712 1.00 0.79 C ATOM 397 O LEU A 24 0.682 -5.689 0.463 1.00 0.83 O ATOM 398 CB LEU A 24 0.163 -3.745 3.067 1.00 0.91 C ATOM 399 CG LEU A 24 -0.744 -2.515 2.946 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.099 -2.883 2.360 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.913 -1.857 4.307 1.00 1.80 C ATOM 0 H LEU A 24 1.577 -1.844 2.250 1.00 0.77 H new ATOM 0 HA LEU A 24 1.999 -4.591 2.336 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.465 -4.636 3.065 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.662 -3.709 4.035 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.270 -1.808 2.266 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.719 -1.989 2.287 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.962 -3.311 1.367 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.589 -3.612 3.005 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.559 -0.984 4.211 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.363 -2.567 5.001 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.061 -1.548 4.685 1.00 1.80 H new ATOM 413 N HIS A 25 -0.049 -3.622 -0.080 1.00 0.72 N ATOM 414 CA HIS A 25 -0.704 -4.045 -1.320 1.00 0.70 C ATOM 415 C HIS A 25 0.305 -4.654 -2.292 1.00 0.73 C ATOM 416 O HIS A 25 0.075 -5.733 -2.838 1.00 0.75 O ATOM 417 CB HIS A 25 -1.412 -2.860 -1.986 1.00 0.69 C ATOM 418 CG HIS A 25 -2.565 -2.325 -1.194 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.726 -3.026 -0.958 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.719 -1.128 -0.575 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.531 -2.250 -0.221 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.965 -1.087 0.039 1.00 0.72 N ATOM 0 H HIS A 25 -0.129 -2.624 0.116 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.443 -4.804 -1.063 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.690 -2.059 -2.145 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.769 -3.167 -2.969 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -1.989 -0.332 -0.561 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.515 -2.539 0.117 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.360 -0.317 0.579 1.00 0.72 H new ATOM 430 N GLU A 26 1.423 -3.954 -2.500 1.00 0.80 N ATOM 431 CA GLU A 26 2.472 -4.426 -3.402 1.00 0.89 C ATOM 432 C GLU A 26 3.054 -5.752 -2.912 1.00 0.78 C ATOM 433 O GLU A 26 3.101 -6.730 -3.658 1.00 0.90 O ATOM 434 CB GLU A 26 3.584 -3.376 -3.522 1.00 1.15 C ATOM 435 CG GLU A 26 4.364 -3.454 -4.825 1.00 1.74 C ATOM 436 CD GLU A 26 5.219 -4.704 -4.927 1.00 2.61 C ATOM 437 OE1 GLU A 26 6.171 -4.841 -4.130 1.00 2.91 O ATOM 438 OE2 GLU A 26 4.933 -5.548 -5.802 1.00 3.48 O ATOM 0 H GLU A 26 1.623 -3.058 -2.055 1.00 0.80 H new ATOM 0 HA GLU A 26 2.028 -4.586 -4.385 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.144 -2.383 -3.432 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.275 -3.496 -2.688 1.00 1.15 H new ATOM 0 HG2 GLU A 26 3.667 -3.427 -5.662 1.00 1.74 H new ATOM 0 HG3 GLU A 26 5.002 -2.575 -4.914 1.00 1.74 H new ATOM 445 N ASN A 27 3.489 -5.774 -1.652 1.00 0.80 N ATOM 446 CA ASN A 27 4.063 -6.975 -1.055 1.00 0.85 C ATOM 447 C ASN A 27 3.582 -7.148 0.385 1.00 0.76 C ATOM 448 O ASN A 27 3.873 -6.319 1.250 1.00 1.61 O ATOM 449 CB ASN A 27 5.593 -6.911 -1.093 1.00 1.35 C ATOM 450 CG ASN A 27 6.233 -8.282 -0.980 1.00 1.93 C ATOM 451 OD1 ASN A 27 6.475 -8.777 0.121 1.00 2.60 O ATOM 452 ND2 ASN A 27 6.509 -8.906 -2.121 1.00 2.43 N ATOM 0 H ASN A 27 3.454 -4.970 -1.025 1.00 0.80 H new ATOM 0 HA ASN A 27 3.731 -7.835 -1.636 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.911 -6.440 -2.023 1.00 1.35 H new ATOM 0 HB3 ASN A 27 5.948 -6.279 -0.279 1.00 1.35 H new ATOM 0 HD21 ASN A 27 6.938 -9.831 -2.105 1.00 2.43 H new ATOM 0 HD22 ASN A 27 6.292 -8.459 -3.012 1.00 2.43 H new ATOM 459 N LYS A 28 2.846 -8.232 0.633 1.00 0.98 N ATOM 460 CA LYS A 28 2.324 -8.517 1.967 1.00 1.34 C ATOM 461 C LYS A 28 3.303 -9.384 2.757 1.00 2.12 C ATOM 462 O LYS A 28 3.372 -10.599 2.560 1.00 2.87 O ATOM 463 CB LYS A 28 0.961 -9.212 1.869 1.00 1.96 C ATOM 464 CG LYS A 28 -0.170 -8.427 2.515 1.00 2.53 C ATOM 465 CD LYS A 28 -1.386 -9.304 2.761 1.00 3.45 C ATOM 466 CE LYS A 28 -2.565 -8.492 3.280 1.00 4.19 C ATOM 467 NZ LYS A 28 -3.172 -9.105 4.494 1.00 4.53 N ATOM 0 H LYS A 28 2.599 -8.926 -0.073 1.00 0.98 H new ATOM 0 HA LYS A 28 2.199 -7.571 2.494 1.00 1.34 H new ATOM 0 HB2 LYS A 28 0.722 -9.379 0.819 1.00 1.96 H new ATOM 0 HB3 LYS A 28 1.028 -10.192 2.341 1.00 1.96 H new ATOM 0 HG2 LYS A 28 0.172 -8.004 3.460 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -0.447 -7.591 1.873 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -1.668 -9.805 1.835 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -1.134 -10.083 3.481 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -2.234 -7.480 3.512 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -3.321 -8.410 2.499 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -3.971 -8.522 4.815 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -3.511 -10.062 4.267 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -2.459 -9.160 5.249 1.00 4.53 H new ATOM 481 N LYS A 29 4.064 -8.747 3.647 1.00 2.71 N ATOM 482 CA LYS A 29 5.046 -9.455 4.467 1.00 3.85 C ATOM 483 C LYS A 29 5.160 -8.826 5.856 1.00 4.78 C ATOM 484 O LYS A 29 5.074 -9.577 6.851 1.00 5.38 O ATOM 485 CB LYS A 29 6.415 -9.453 3.777 1.00 4.19 C ATOM 486 CG LYS A 29 7.080 -10.820 3.736 1.00 4.80 C ATOM 487 CD LYS A 29 7.758 -11.152 5.058 1.00 5.50 C ATOM 488 CE LYS A 29 8.838 -12.209 4.881 1.00 6.30 C ATOM 489 NZ LYS A 29 8.273 -13.586 4.847 1.00 7.15 N ATOM 0 H LYS A 29 4.019 -7.742 3.818 1.00 2.71 H new ATOM 0 HA LYS A 29 4.706 -10.484 4.585 1.00 3.85 H new ATOM 0 HB2 LYS A 29 6.298 -9.085 2.758 1.00 4.19 H new ATOM 0 HB3 LYS A 29 7.072 -8.754 4.295 1.00 4.19 H new ATOM 0 HG2 LYS A 29 6.334 -11.581 3.507 1.00 4.80 H new ATOM 0 HG3 LYS A 29 7.816 -10.843 2.933 1.00 4.80 H new ATOM 0 HD2 LYS A 29 8.198 -10.248 5.480 1.00 5.50 H new ATOM 0 HD3 LYS A 29 7.014 -11.507 5.771 1.00 5.50 H new ATOM 0 HE2 LYS A 29 9.383 -12.018 3.957 1.00 6.30 H new ATOM 0 HE3 LYS A 29 9.557 -12.132 5.697 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 9.043 -14.274 4.725 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 7.774 -13.779 5.739 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 7.606 -13.668 4.053 1.00 7.15 H new TER 503 LYS A 29