USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 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 138:sc= -2.89! USER MOD Set 1.2: A 8 CYS SG : rot -54:sc= -4.01! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.6! C(o=-20!,f=-25!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -1.73 F(o=-22!,f=-20) USER MOD Single : A 1 TYR N :NH3+ -173:sc= -0.128 (180deg=-0.236) 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+ -108:sc= 0.528 (180deg=-0.0522) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.022 USER MOD Single : A 17 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.973 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 138:sc= -0.154 (180deg=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -6.753 13.261 5.969 1.00 2.09 N ATOM 2 CA TYR A 1 -7.563 12.327 5.133 1.00 1.48 C ATOM 3 C TYR A 1 -7.816 12.893 3.729 1.00 1.12 C ATOM 4 O TYR A 1 -8.844 12.604 3.111 1.00 1.44 O ATOM 5 CB TYR A 1 -8.893 12.053 5.852 1.00 1.73 C ATOM 6 CG TYR A 1 -9.803 13.262 5.964 1.00 2.39 C ATOM 7 CD1 TYR A 1 -9.571 14.246 6.917 1.00 2.60 C ATOM 8 CD2 TYR A 1 -10.894 13.413 5.117 1.00 3.44 C ATOM 9 CE1 TYR A 1 -10.399 15.347 7.021 1.00 3.57 C ATOM 10 CE2 TYR A 1 -11.726 14.511 5.215 1.00 4.29 C ATOM 11 CZ TYR A 1 -11.475 15.475 6.168 1.00 4.29 C ATOM 12 OH TYR A 1 -12.302 16.570 6.270 1.00 5.32 O ATOM 0 H1 TYR A 1 -6.503 12.796 6.865 1.00 2.09 H new ATOM 0 H2 TYR A 1 -5.885 13.519 5.459 1.00 2.09 H new ATOM 0 H3 TYR A 1 -7.307 14.119 6.167 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.008 11.398 5.004 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -9.423 11.262 5.322 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -8.681 11.679 6.853 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -8.730 14.149 7.587 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -11.095 12.659 4.370 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -10.205 16.104 7.767 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -12.569 14.614 4.548 1.00 4.29 H new ATOM 0 HH TYR A 1 -13.011 16.509 5.596 1.00 5.32 H new ATOM 22 N LYS A 2 -6.873 13.693 3.229 1.00 0.88 N ATOM 23 CA LYS A 2 -6.997 14.294 1.900 1.00 0.93 C ATOM 24 C LYS A 2 -6.810 13.249 0.799 1.00 0.72 C ATOM 25 O LYS A 2 -7.552 13.237 -0.183 1.00 0.91 O ATOM 26 CB LYS A 2 -5.976 15.423 1.728 1.00 1.41 C ATOM 27 CG LYS A 2 -6.326 16.399 0.615 1.00 2.00 C ATOM 28 CD LYS A 2 -5.534 16.112 -0.652 1.00 2.61 C ATOM 29 CE LYS A 2 -6.226 16.675 -1.883 1.00 3.34 C ATOM 30 NZ LYS A 2 -7.174 15.698 -2.488 1.00 4.02 N ATOM 0 H LYS A 2 -6.016 13.940 3.724 1.00 0.88 H new ATOM 0 HA LYS A 2 -8.003 14.705 1.813 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.892 15.971 2.667 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.998 14.988 1.524 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -7.393 16.338 0.399 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -6.125 17.418 0.947 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -4.537 16.544 -0.565 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -5.406 15.036 -0.766 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -6.765 17.583 -1.612 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -5.477 16.958 -2.622 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -7.624 16.123 -3.324 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -6.656 14.841 -2.771 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -7.905 15.447 -1.792 1.00 4.02 H new ATOM 44 N PHE A 3 -5.813 12.379 0.968 1.00 0.49 N ATOM 45 CA PHE A 3 -5.526 11.339 -0.010 1.00 0.44 C ATOM 46 C PHE A 3 -6.302 10.056 0.293 1.00 0.52 C ATOM 47 O PHE A 3 -6.907 9.920 1.359 1.00 1.33 O ATOM 48 CB PHE A 3 -4.027 11.042 -0.031 1.00 0.43 C ATOM 49 CG PHE A 3 -3.263 11.841 -1.047 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.743 13.084 -0.719 1.00 1.37 C ATOM 51 CD2 PHE A 3 -3.063 11.351 -2.328 1.00 1.53 C ATOM 52 CE1 PHE A 3 -2.039 13.823 -1.651 1.00 1.56 C ATOM 53 CE2 PHE A 3 -2.361 12.086 -3.263 1.00 1.73 C ATOM 54 CZ PHE A 3 -1.848 13.323 -2.924 1.00 1.31 C ATOM 0 H PHE A 3 -5.191 12.378 1.777 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.842 11.703 -0.988 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.613 11.240 0.958 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.880 9.981 -0.232 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -2.890 13.479 0.275 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -3.461 10.384 -2.598 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -1.639 14.790 -1.384 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -2.213 11.694 -4.258 1.00 1.73 H new ATOM 0 HZ PHE A 3 -1.298 13.899 -3.654 1.00 1.31 H new ATOM 64 N ALA A 4 -6.272 9.116 -0.655 1.00 0.50 N ATOM 65 CA ALA A 4 -6.964 7.838 -0.501 1.00 0.42 C ATOM 66 C ALA A 4 -6.333 6.758 -1.381 1.00 0.41 C ATOM 67 O ALA A 4 -5.794 7.052 -2.450 1.00 0.55 O ATOM 68 CB ALA A 4 -8.441 7.995 -0.832 1.00 0.49 C ATOM 0 H ALA A 4 -5.774 9.218 -1.539 1.00 0.50 H new ATOM 0 HA ALA A 4 -6.866 7.524 0.538 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.944 7.036 -0.713 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.889 8.726 -0.159 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.549 8.336 -1.862 1.00 0.49 H new ATOM 74 N CYS A 5 -6.406 5.506 -0.924 1.00 0.36 N ATOM 75 CA CYS A 5 -5.841 4.381 -1.669 1.00 0.37 C ATOM 76 C CYS A 5 -6.777 3.941 -2.795 1.00 0.45 C ATOM 77 O CYS A 5 -7.993 3.866 -2.609 1.00 0.50 O ATOM 78 CB CYS A 5 -5.573 3.196 -0.737 1.00 0.38 C ATOM 79 SG CYS A 5 -4.407 1.981 -1.396 1.00 0.40 S ATOM 0 H CYS A 5 -6.850 5.247 -0.043 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.900 4.716 -2.105 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.189 3.574 0.211 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.518 2.697 -0.522 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.593 1.606 -0.455 1.00 0.40 H new ATOM 85 N PRO A 6 -6.218 3.630 -3.981 1.00 0.49 N ATOM 86 CA PRO A 6 -7.008 3.180 -5.133 1.00 0.59 C ATOM 87 C PRO A 6 -7.540 1.752 -4.962 1.00 0.60 C ATOM 88 O PRO A 6 -8.461 1.339 -5.668 1.00 0.67 O ATOM 89 CB PRO A 6 -6.010 3.245 -6.291 1.00 0.63 C ATOM 90 CG PRO A 6 -4.678 3.056 -5.653 1.00 0.56 C ATOM 91 CD PRO A 6 -4.775 3.683 -4.289 1.00 0.48 C ATOM 0 HA PRO A 6 -7.897 3.793 -5.280 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.209 2.468 -7.029 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.068 4.201 -6.811 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.429 1.998 -5.578 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.893 3.528 -6.244 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.188 3.133 -3.553 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.404 4.708 -4.292 1.00 0.48 H new ATOM 99 N GLU A 7 -6.950 1.002 -4.023 1.00 0.56 N ATOM 100 CA GLU A 7 -7.360 -0.375 -3.763 1.00 0.62 C ATOM 101 C GLU A 7 -8.213 -0.470 -2.498 1.00 0.64 C ATOM 102 O GLU A 7 -9.290 -1.069 -2.515 1.00 0.74 O ATOM 103 CB GLU A 7 -6.128 -1.274 -3.634 1.00 0.64 C ATOM 104 CG GLU A 7 -6.458 -2.757 -3.558 1.00 1.05 C ATOM 105 CD GLU A 7 -5.999 -3.391 -2.258 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.630 -3.128 -1.213 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.008 -4.152 -2.288 1.00 2.44 O ATOM 0 H GLU A 7 -6.186 1.330 -3.432 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.965 -0.712 -4.605 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.472 -1.100 -4.487 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.573 -0.988 -2.741 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.534 -2.892 -3.663 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.989 -3.273 -4.395 1.00 1.05 H new ATOM 114 N CYS A 8 -7.726 0.118 -1.401 1.00 0.56 N ATOM 115 CA CYS A 8 -8.447 0.088 -0.130 1.00 0.60 C ATOM 116 C CYS A 8 -9.017 1.463 0.222 1.00 0.55 C ATOM 117 O CYS A 8 -8.699 2.464 -0.420 1.00 0.52 O ATOM 118 CB CYS A 8 -7.529 -0.402 0.991 1.00 0.62 C ATOM 119 SG CYS A 8 -6.218 0.756 1.439 1.00 0.51 S ATOM 0 H CYS A 8 -6.838 0.619 -1.370 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.281 -0.605 -0.238 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.133 -0.608 1.875 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.076 -1.346 0.687 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.538 1.074 0.377 1.00 0.51 H new ATOM 125 N PRO A 9 -9.885 1.519 1.246 1.00 0.60 N ATOM 126 CA PRO A 9 -10.524 2.754 1.689 1.00 0.60 C ATOM 127 C PRO A 9 -9.744 3.489 2.788 1.00 0.53 C ATOM 128 O PRO A 9 -10.329 3.926 3.783 1.00 0.61 O ATOM 129 CB PRO A 9 -11.860 2.237 2.220 1.00 0.71 C ATOM 130 CG PRO A 9 -11.549 0.886 2.784 1.00 0.74 C ATOM 131 CD PRO A 9 -10.334 0.367 2.047 1.00 0.69 C ATOM 0 HA PRO A 9 -10.599 3.494 0.892 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.266 2.901 2.983 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.603 2.173 1.426 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.352 0.951 3.854 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.395 0.211 2.656 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.559 0.035 2.738 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.584 -0.485 1.415 1.00 0.69 H new ATOM 139 N LYS A 10 -8.428 3.641 2.605 1.00 0.45 N ATOM 140 CA LYS A 10 -7.602 4.339 3.588 1.00 0.40 C ATOM 141 C LYS A 10 -7.504 5.826 3.251 1.00 0.36 C ATOM 142 O LYS A 10 -7.749 6.235 2.115 1.00 0.45 O ATOM 143 CB LYS A 10 -6.199 3.722 3.672 1.00 0.42 C ATOM 144 CG LYS A 10 -6.192 2.277 4.149 1.00 0.59 C ATOM 145 CD LYS A 10 -6.388 2.182 5.655 1.00 0.95 C ATOM 146 CE LYS A 10 -5.107 2.509 6.410 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.194 3.819 7.114 1.00 2.02 N ATOM 0 H LYS A 10 -7.919 3.293 1.793 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.081 4.230 4.561 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.730 3.773 2.689 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.588 4.321 4.348 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.983 1.723 3.643 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.247 1.807 3.874 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -7.178 2.867 5.963 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.718 1.177 5.917 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.902 1.721 7.134 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.269 2.527 5.713 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -4.596 4.516 6.626 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.180 4.148 7.114 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.866 3.708 8.095 1.00 2.02 H new ATOM 161 N ARG A 11 -7.148 6.627 4.252 1.00 0.35 N ATOM 162 CA ARG A 11 -7.017 8.076 4.083 1.00 0.36 C ATOM 163 C ARG A 11 -5.931 8.624 5.004 1.00 0.40 C ATOM 164 O ARG A 11 -5.885 8.287 6.188 1.00 0.48 O ATOM 165 CB ARG A 11 -8.354 8.777 4.359 1.00 0.44 C ATOM 166 CG ARG A 11 -9.095 8.248 5.581 1.00 0.53 C ATOM 167 CD ARG A 11 -8.762 9.051 6.829 1.00 1.11 C ATOM 168 NE ARG A 11 -8.296 8.200 7.924 1.00 1.71 N ATOM 169 CZ ARG A 11 -7.476 8.610 8.897 1.00 2.28 C ATOM 170 NH1 ARG A 11 -7.026 9.864 8.921 1.00 2.70 N ATOM 171 NH2 ARG A 11 -7.105 7.763 9.851 1.00 2.89 N ATOM 0 H ARG A 11 -6.943 6.297 5.195 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.731 8.275 3.050 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.172 9.843 4.492 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.995 8.670 3.484 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.169 8.285 5.400 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.834 7.202 5.741 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -7.995 9.788 6.591 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.645 9.603 7.150 1.00 1.11 H new ATOM 0 HE ARG A 11 -8.617 7.232 7.946 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -7.307 10.521 8.193 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -6.401 10.167 9.668 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -7.446 6.802 9.840 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -6.479 8.074 10.594 1.00 2.89 H new ATOM 185 N PHE A 12 -5.039 9.449 4.451 1.00 0.44 N ATOM 186 CA PHE A 12 -3.936 10.008 5.232 1.00 0.53 C ATOM 187 C PHE A 12 -3.729 11.490 4.938 1.00 0.62 C ATOM 188 O PHE A 12 -4.042 11.971 3.846 1.00 0.66 O ATOM 189 CB PHE A 12 -2.639 9.247 4.941 1.00 0.56 C ATOM 190 CG PHE A 12 -2.777 7.745 4.961 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.641 7.105 4.088 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.035 6.973 5.842 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.763 5.738 4.086 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.157 5.595 5.846 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.024 4.979 4.963 1.00 0.47 C ATOM 0 H PHE A 12 -5.059 9.742 3.474 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.198 9.902 6.285 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.265 9.552 3.964 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.888 9.540 5.675 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.229 7.692 3.397 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.356 7.452 6.531 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.440 5.258 3.395 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.576 5.002 6.537 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.121 3.903 4.962 1.00 0.47 H new ATOM 205 N MET A 13 -3.181 12.204 5.922 1.00 0.69 N ATOM 206 CA MET A 13 -2.904 13.633 5.783 1.00 0.79 C ATOM 207 C MET A 13 -1.595 13.858 5.020 1.00 0.70 C ATOM 208 O MET A 13 -1.404 14.905 4.399 1.00 0.76 O ATOM 209 CB MET A 13 -2.825 14.298 7.160 1.00 0.91 C ATOM 210 CG MET A 13 -4.183 14.528 7.807 1.00 1.48 C ATOM 211 SD MET A 13 -5.017 15.994 7.171 1.00 1.96 S ATOM 212 CE MET A 13 -4.579 17.202 8.419 1.00 3.12 C ATOM 0 H MET A 13 -2.920 11.813 6.827 1.00 0.69 H new ATOM 0 HA MET A 13 -3.720 14.084 5.218 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.219 13.677 7.819 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.312 15.255 7.063 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.813 13.655 7.639 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.055 14.627 8.885 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.023 18.165 8.165 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.953 16.875 9.389 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.495 17.303 8.463 1.00 3.12 H new ATOM 222 N ARG A 14 -0.699 12.866 5.070 1.00 0.58 N ATOM 223 CA ARG A 14 0.588 12.948 4.385 1.00 0.52 C ATOM 224 C ARG A 14 0.548 12.183 3.064 1.00 0.48 C ATOM 225 O ARG A 14 -0.260 11.269 2.890 1.00 0.48 O ATOM 226 CB ARG A 14 1.701 12.387 5.277 1.00 0.51 C ATOM 227 CG ARG A 14 1.892 13.159 6.574 1.00 0.65 C ATOM 228 CD ARG A 14 1.110 12.530 7.718 1.00 1.57 C ATOM 229 NE ARG A 14 1.986 11.886 8.697 1.00 2.36 N ATOM 230 CZ ARG A 14 2.660 12.541 9.647 1.00 3.31 C ATOM 231 NH1 ARG A 14 2.562 13.865 9.757 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.434 11.870 10.493 1.00 4.38 N ATOM 0 H ARG A 14 -0.846 11.995 5.581 1.00 0.58 H new ATOM 0 HA ARG A 14 0.794 13.997 4.174 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.476 11.347 5.513 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.638 12.392 4.720 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.951 13.188 6.829 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.569 14.191 6.435 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.515 13.297 8.214 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.412 11.794 7.318 1.00 1.57 H new ATOM 0 HE ARG A 14 2.089 10.872 8.652 1.00 2.36 H new ATOM 0 HH11 ARG A 14 1.969 14.388 9.113 1.00 3.59 H new ATOM 0 HH12 ARG A 14 3.080 14.356 10.485 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.513 10.856 10.417 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.949 12.369 11.218 1.00 4.38 H new ATOM 246 N SER A 15 1.426 12.563 2.137 1.00 0.50 N ATOM 247 CA SER A 15 1.495 11.914 0.830 1.00 0.55 C ATOM 248 C SER A 15 2.525 10.783 0.823 1.00 0.51 C ATOM 249 O SER A 15 2.261 9.699 0.299 1.00 0.54 O ATOM 250 CB SER A 15 1.808 12.941 -0.257 1.00 0.66 C ATOM 251 OG SER A 15 3.141 12.828 -0.731 1.00 0.69 O ATOM 0 H SER A 15 2.100 13.318 2.268 1.00 0.50 H new ATOM 0 HA SER A 15 0.521 11.472 0.621 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.116 12.810 -1.089 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.648 13.945 0.136 1.00 0.66 H new ATOM 0 HG SER A 15 3.299 13.501 -1.426 1.00 0.69 H new ATOM 257 N ASP A 16 3.697 11.043 1.407 1.00 0.49 N ATOM 258 CA ASP A 16 4.768 10.056 1.467 1.00 0.53 C ATOM 259 C ASP A 16 4.417 8.914 2.417 1.00 0.48 C ATOM 260 O ASP A 16 4.518 7.743 2.049 1.00 0.52 O ATOM 261 CB ASP A 16 6.065 10.721 1.901 1.00 0.59 C ATOM 262 CG ASP A 16 6.482 11.850 0.976 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.152 11.568 -0.040 1.00 1.27 O ATOM 264 OD2 ASP A 16 6.136 13.015 1.267 1.00 1.14 O ATOM 0 H ASP A 16 3.925 11.935 1.846 1.00 0.49 H new ATOM 0 HA ASP A 16 4.897 9.635 0.470 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.948 11.110 2.913 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.858 9.974 1.936 1.00 0.59 H new ATOM 269 N HIS A 17 3.997 9.262 3.637 1.00 0.44 N ATOM 270 CA HIS A 17 3.623 8.257 4.632 1.00 0.44 C ATOM 271 C HIS A 17 2.463 7.406 4.128 1.00 0.38 C ATOM 272 O HIS A 17 2.452 6.188 4.315 1.00 0.42 O ATOM 273 CB HIS A 17 3.239 8.922 5.954 1.00 0.48 C ATOM 274 CG HIS A 17 4.399 9.179 6.861 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.262 9.327 8.222 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.719 9.328 6.598 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.444 9.559 8.758 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.346 9.564 7.794 1.00 0.76 N ATOM 0 H HIS A 17 3.908 10.227 3.957 1.00 0.44 H new ATOM 0 HA HIS A 17 4.487 7.613 4.799 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.739 9.867 5.742 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.518 8.289 6.472 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.190 9.271 5.628 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.641 9.718 9.808 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.347 9.718 7.919 1.00 0.76 H new ATOM 287 N LEU A 18 1.494 8.052 3.477 1.00 0.35 N ATOM 288 CA LEU A 18 0.340 7.354 2.931 1.00 0.35 C ATOM 289 C LEU A 18 0.779 6.299 1.929 1.00 0.37 C ATOM 290 O LEU A 18 0.321 5.158 1.977 1.00 0.39 O ATOM 291 CB LEU A 18 -0.599 8.343 2.252 1.00 0.44 C ATOM 292 CG LEU A 18 -1.899 7.752 1.720 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.949 8.836 1.610 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.683 7.078 0.376 1.00 0.85 C ATOM 0 H LEU A 18 1.490 9.059 3.317 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.184 6.865 3.752 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.843 9.133 2.963 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.068 8.812 1.424 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.246 6.992 2.420 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.876 8.407 1.229 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.127 9.271 2.593 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.601 9.612 0.928 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.627 6.665 0.020 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.313 7.809 -0.342 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.954 6.275 0.485 1.00 0.85 H new ATOM 306 N THR A 19 1.673 6.686 1.020 1.00 0.42 N ATOM 307 CA THR A 19 2.171 5.764 0.013 1.00 0.50 C ATOM 308 C THR A 19 2.881 4.582 0.674 1.00 0.55 C ATOM 309 O THR A 19 2.830 3.460 0.166 1.00 0.62 O ATOM 310 CB THR A 19 3.112 6.477 -0.965 1.00 0.59 C ATOM 311 OG1 THR A 19 2.463 7.582 -1.574 1.00 0.59 O ATOM 312 CG2 THR A 19 3.621 5.580 -2.075 1.00 0.73 C ATOM 0 H THR A 19 2.062 7.627 0.964 1.00 0.42 H new ATOM 0 HA THR A 19 1.319 5.386 -0.552 1.00 0.50 H new ATOM 0 HB THR A 19 3.960 6.798 -0.361 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.390 8.315 -0.928 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.281 6.150 -2.729 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.171 4.744 -1.644 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.778 5.200 -2.652 1.00 0.73 H new ATOM 320 N LEU A 20 3.520 4.836 1.824 1.00 0.54 N ATOM 321 CA LEU A 20 4.208 3.783 2.565 1.00 0.63 C ATOM 322 C LEU A 20 3.214 2.691 2.960 1.00 0.62 C ATOM 323 O LEU A 20 3.541 1.504 2.952 1.00 0.71 O ATOM 324 CB LEU A 20 4.889 4.360 3.811 1.00 0.64 C ATOM 325 CG LEU A 20 5.902 3.433 4.490 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.141 3.268 3.623 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.276 3.971 5.863 1.00 0.87 C ATOM 0 H LEU A 20 3.572 5.759 2.256 1.00 0.54 H new ATOM 0 HA LEU A 20 4.976 3.348 1.926 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.396 5.284 3.533 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.119 4.624 4.536 1.00 0.64 H new ATOM 0 HG LEU A 20 5.442 2.453 4.618 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.849 2.606 4.122 1.00 0.84 H new ATOM 0 HD12 LEU A 20 6.858 2.838 2.662 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.605 4.241 3.463 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.996 3.301 6.332 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.717 4.962 5.758 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.383 4.036 6.484 1.00 0.87 H new ATOM 339 N HIS A 21 1.987 3.112 3.287 1.00 0.53 N ATOM 340 CA HIS A 21 0.920 2.199 3.662 1.00 0.53 C ATOM 341 C HIS A 21 0.608 1.232 2.524 1.00 0.54 C ATOM 342 O HIS A 21 0.513 0.026 2.728 1.00 0.60 O ATOM 343 CB HIS A 21 -0.347 3.006 4.024 1.00 0.47 C ATOM 344 CG HIS A 21 -1.499 2.866 3.061 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.148 3.929 2.481 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.126 1.755 2.594 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.129 3.442 1.710 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.156 2.129 1.745 1.00 0.47 N ATOM 0 H HIS A 21 1.714 4.095 3.297 1.00 0.53 H new ATOM 0 HA HIS A 21 1.246 1.619 4.526 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.683 2.698 5.014 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.079 4.060 4.093 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.923 4.915 2.614 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.863 0.738 2.845 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.810 4.050 1.134 1.00 0.88 H new ATOM 356 N ILE A 22 0.410 1.803 1.339 1.00 0.51 N ATOM 357 CA ILE A 22 0.052 1.045 0.138 1.00 0.54 C ATOM 358 C ILE A 22 1.081 -0.032 -0.215 1.00 0.63 C ATOM 359 O ILE A 22 0.755 -0.994 -0.913 1.00 0.70 O ATOM 360 CB ILE A 22 -0.169 1.989 -1.070 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.017 3.199 -0.659 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.853 1.254 -2.212 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.667 4.464 -1.394 1.00 0.51 C ATOM 0 H ILE A 22 0.493 2.807 1.181 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.883 0.534 0.368 1.00 0.54 H new ATOM 0 HB ILE A 22 0.808 2.334 -1.407 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.069 2.969 -0.831 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.898 3.367 0.411 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.998 1.937 -3.049 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.232 0.417 -2.530 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.821 0.881 -1.877 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.309 5.275 -1.049 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.375 4.720 -1.202 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.813 4.315 -2.464 1.00 0.51 H new ATOM 375 N LEU A 23 2.313 0.112 0.279 1.00 0.65 N ATOM 376 CA LEU A 23 3.358 -0.876 0.014 1.00 0.75 C ATOM 377 C LEU A 23 2.975 -2.254 0.574 1.00 0.79 C ATOM 378 O LEU A 23 3.466 -3.278 0.096 1.00 0.86 O ATOM 379 CB LEU A 23 4.693 -0.421 0.611 1.00 0.84 C ATOM 380 CG LEU A 23 5.736 0.039 -0.411 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.787 0.914 0.254 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.386 -1.160 -1.086 1.00 1.27 C ATOM 0 H LEU A 23 2.609 0.897 0.860 1.00 0.65 H new ATOM 0 HA LEU A 23 3.465 -0.963 -1.067 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.503 0.396 1.307 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.113 -1.242 1.192 1.00 0.84 H new ATOM 0 HG LEU A 23 5.231 0.631 -1.174 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.519 1.231 -0.488 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.308 1.791 0.689 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.288 0.348 1.039 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.125 -0.814 -1.809 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.876 -1.779 -0.335 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.624 -1.747 -1.598 1.00 1.27 H new ATOM 394 N LEU A 24 2.094 -2.272 1.585 1.00 0.77 N ATOM 395 CA LEU A 24 1.648 -3.522 2.202 1.00 0.85 C ATOM 396 C LEU A 24 0.763 -4.351 1.257 1.00 0.79 C ATOM 397 O LEU A 24 0.579 -5.551 1.473 1.00 0.83 O ATOM 398 CB LEU A 24 0.920 -3.226 3.528 1.00 0.91 C ATOM 399 CG LEU A 24 -0.604 -2.998 3.467 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.015 -2.158 2.264 1.00 1.74 C ATOM 401 CD2 LEU A 24 -1.346 -4.328 3.472 1.00 1.80 C ATOM 0 H LEU A 24 1.678 -1.433 1.990 1.00 0.77 H new ATOM 0 HA LEU A 24 2.532 -4.125 2.411 1.00 0.85 H new ATOM 0 HB2 LEU A 24 1.109 -4.056 4.208 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.375 -2.340 3.972 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.880 -2.436 4.359 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.097 -2.025 2.265 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.530 -1.183 2.318 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -0.713 -2.663 1.347 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -2.420 -4.146 3.429 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.043 -4.917 2.607 1.00 1.80 H new ATOM 0 HD23 LEU A 24 -1.107 -4.874 4.385 1.00 1.80 H new ATOM 413 N HIS A 25 0.224 -3.715 0.211 1.00 0.72 N ATOM 414 CA HIS A 25 -0.629 -4.405 -0.756 1.00 0.70 C ATOM 415 C HIS A 25 0.202 -5.292 -1.684 1.00 0.73 C ATOM 416 O HIS A 25 -0.257 -6.352 -2.112 1.00 0.75 O ATOM 417 CB HIS A 25 -1.435 -3.394 -1.578 1.00 0.69 C ATOM 418 CG HIS A 25 -2.425 -2.613 -0.767 1.00 0.68 C ATOM 419 ND1 HIS A 25 -2.593 -1.272 -0.645 1.00 0.82 N flip ATOM 420 CD2 HIS A 25 -3.377 -3.189 0.046 1.00 0.62 C flip ATOM 421 CE1 HIS A 25 -3.640 -1.020 0.235 1.00 0.84 C flip ATOM 422 NE2 HIS A 25 -4.078 -2.202 0.620 1.00 0.72 N flip ATOM 0 H HIS A 25 0.365 -2.724 0.015 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.320 -5.040 -0.201 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.747 -2.701 -2.061 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.964 -3.923 -2.371 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -3.531 -4.248 0.194 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -4.017 -0.055 0.540 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.850 -2.347 1.270 1.00 0.72 H new ATOM 430 N GLU A 26 1.429 -4.852 -1.986 1.00 0.80 N ATOM 431 CA GLU A 26 2.330 -5.607 -2.859 1.00 0.89 C ATOM 432 C GLU A 26 2.552 -7.021 -2.325 1.00 0.78 C ATOM 433 O GLU A 26 2.401 -8.000 -3.058 1.00 0.90 O ATOM 434 CB GLU A 26 3.674 -4.882 -2.993 1.00 1.15 C ATOM 435 CG GLU A 26 4.165 -4.764 -4.427 1.00 1.74 C ATOM 436 CD GLU A 26 5.579 -4.220 -4.516 1.00 2.61 C ATOM 437 OE1 GLU A 26 5.748 -2.987 -4.411 1.00 3.48 O ATOM 438 OE2 GLU A 26 6.515 -5.027 -4.690 1.00 2.91 O ATOM 0 H GLU A 26 1.819 -3.976 -1.638 1.00 0.80 H new ATOM 0 HA GLU A 26 1.864 -5.679 -3.842 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.582 -3.883 -2.567 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.423 -5.412 -2.404 1.00 1.15 H new ATOM 0 HG2 GLU A 26 4.126 -5.744 -4.902 1.00 1.74 H new ATOM 0 HG3 GLU A 26 3.493 -4.112 -4.985 1.00 1.74 H new ATOM 445 N ASN A 27 2.904 -7.119 -1.040 1.00 0.80 N ATOM 446 CA ASN A 27 3.139 -8.411 -0.403 1.00 0.85 C ATOM 447 C ASN A 27 1.951 -8.802 0.474 1.00 0.76 C ATOM 448 O ASN A 27 1.773 -8.267 1.570 1.00 1.61 O ATOM 449 CB ASN A 27 4.423 -8.369 0.432 1.00 1.35 C ATOM 450 CG ASN A 27 4.868 -9.749 0.882 1.00 1.93 C ATOM 451 OD1 ASN A 27 4.624 -10.151 2.019 1.00 2.60 O ATOM 452 ND2 ASN A 27 5.525 -10.483 -0.011 1.00 2.43 N ATOM 0 H ASN A 27 3.032 -6.317 -0.423 1.00 0.80 H new ATOM 0 HA ASN A 27 3.254 -9.162 -1.184 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.218 -7.907 -0.153 1.00 1.35 H new ATOM 0 HB3 ASN A 27 4.263 -7.739 1.307 1.00 1.35 H new ATOM 0 HD21 ASN A 27 5.848 -11.418 0.236 1.00 2.43 H new ATOM 0 HD22 ASN A 27 5.706 -10.111 -0.943 1.00 2.43 H new ATOM 459 N LYS A 28 1.140 -9.738 -0.020 1.00 0.98 N ATOM 460 CA LYS A 28 -0.037 -10.204 0.711 1.00 1.34 C ATOM 461 C LYS A 28 0.038 -11.708 0.974 1.00 2.12 C ATOM 462 O LYS A 28 0.706 -12.443 0.243 1.00 2.87 O ATOM 463 CB LYS A 28 -1.312 -9.873 -0.070 1.00 1.96 C ATOM 464 CG LYS A 28 -2.124 -8.740 0.539 1.00 2.53 C ATOM 465 CD LYS A 28 -3.002 -9.230 1.682 1.00 3.45 C ATOM 466 CE LYS A 28 -4.353 -9.722 1.182 1.00 4.19 C ATOM 467 NZ LYS A 28 -4.325 -11.168 0.821 1.00 4.53 N ATOM 0 H LYS A 28 1.278 -10.188 -0.925 1.00 0.98 H new ATOM 0 HA LYS A 28 -0.062 -9.689 1.672 1.00 1.34 H new ATOM 0 HB2 LYS A 28 -1.043 -9.607 -1.092 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -1.935 -10.766 -0.127 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -1.451 -7.964 0.904 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -2.748 -8.285 -0.230 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -2.494 -10.036 2.211 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -3.151 -8.422 2.399 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -5.106 -9.556 1.952 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -4.652 -9.137 0.312 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -5.192 -11.628 1.164 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -4.266 -11.267 -0.213 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -3.497 -11.619 1.259 1.00 4.53 H new ATOM 481 N LYS A 29 -0.655 -12.157 2.022 1.00 2.71 N ATOM 482 CA LYS A 29 -0.672 -13.574 2.386 1.00 3.85 C ATOM 483 C LYS A 29 -1.453 -14.402 1.363 1.00 4.78 C ATOM 484 O LYS A 29 -2.437 -13.878 0.795 1.00 5.38 O ATOM 485 CB LYS A 29 -1.271 -13.762 3.787 1.00 4.19 C ATOM 486 CG LYS A 29 -2.730 -13.341 3.899 1.00 4.80 C ATOM 487 CD LYS A 29 -3.666 -14.539 3.823 1.00 5.50 C ATOM 488 CE LYS A 29 -4.919 -14.220 3.023 1.00 6.30 C ATOM 489 NZ LYS A 29 -5.663 -15.451 2.638 1.00 7.15 N ATOM 0 H LYS A 29 -1.212 -11.560 2.633 1.00 2.71 H new ATOM 0 HA LYS A 29 0.359 -13.928 2.391 1.00 3.85 H new ATOM 0 HB2 LYS A 29 -1.184 -14.811 4.070 1.00 4.19 H new ATOM 0 HB3 LYS A 29 -0.682 -13.188 4.503 1.00 4.19 H new ATOM 0 HG2 LYS A 29 -2.886 -12.815 4.841 1.00 4.80 H new ATOM 0 HG3 LYS A 29 -2.970 -12.640 3.099 1.00 4.80 H new ATOM 0 HD2 LYS A 29 -3.145 -15.380 3.365 1.00 5.50 H new ATOM 0 HD3 LYS A 29 -3.945 -14.848 4.830 1.00 5.50 H new ATOM 0 HE2 LYS A 29 -5.569 -13.572 3.611 1.00 6.30 H new ATOM 0 HE3 LYS A 29 -4.645 -13.666 2.125 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 -6.510 -15.189 2.094 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 -5.052 -16.058 2.055 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 -5.948 -15.967 3.495 1.00 7.15 H new TER 503 LYS A 29