USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 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 26 SER OG : rot -130:sc= 0 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -2.38! C(o=-3.1!,f=-2.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=-0.1) USER MOD Single : A 30 LYS NZ :NH3+ -120:sc= -0.0045 (180deg=-0.342) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 3.855 -1.307 -2.265 1.00 51.24 N ATOM 9 CA ALA A 2 4.797 -2.370 -2.590 1.00 23.31 C ATOM 10 C ALA A 2 5.880 -1.873 -3.542 1.00 10.14 C ATOM 11 O ALA A 2 5.627 -1.656 -4.727 1.00 41.40 O ATOM 12 CB ALA A 2 4.064 -3.558 -3.196 1.00 25.12 C ATOM 0 HA ALA A 2 5.280 -2.688 -1.666 1.00 23.31 H new ATOM 0 HB1 ALA A 2 4.780 -4.345 -3.434 1.00 25.12 H new ATOM 0 HB2 ALA A 2 3.333 -3.937 -2.482 1.00 25.12 H new ATOM 0 HB3 ALA A 2 3.554 -3.245 -4.107 1.00 25.12 H new ATOM 18 N CYS A 3 7.087 -1.693 -3.015 1.00 71.54 N ATOM 19 CA CYS A 3 8.209 -1.220 -3.817 1.00 73.32 C ATOM 20 C CYS A 3 9.538 -1.633 -3.190 1.00 55.44 C ATOM 21 O CYS A 3 9.569 -2.356 -2.194 1.00 12.22 O ATOM 22 CB CYS A 3 8.152 0.302 -3.964 1.00 32.51 C ATOM 23 SG CYS A 3 8.034 1.197 -2.382 1.00 0.10 S ATOM 0 H CYS A 3 7.313 -1.868 -2.036 1.00 71.54 H new ATOM 0 HA CYS A 3 8.136 -1.676 -4.804 1.00 73.32 H new ATOM 0 HB2 CYS A 3 9.043 0.639 -4.494 1.00 32.51 H new ATOM 0 HB3 CYS A 3 7.294 0.565 -4.583 1.00 32.51 H new ATOM 28 N LEU A 4 10.633 -1.168 -3.781 1.00 0.33 N ATOM 29 CA LEU A 4 11.966 -1.487 -3.281 1.00 32.12 C ATOM 30 C LEU A 4 12.661 -0.239 -2.748 1.00 0.54 C ATOM 31 O LEU A 4 12.941 0.696 -3.497 1.00 3.12 O ATOM 32 CB LEU A 4 12.809 -2.121 -4.389 1.00 2.35 C ATOM 33 CG LEU A 4 12.246 -3.397 -5.014 1.00 72.03 C ATOM 34 CD1 LEU A 4 13.025 -3.766 -6.267 1.00 55.14 C ATOM 35 CD2 LEU A 4 12.274 -4.541 -4.011 1.00 0.53 C ATOM 0 H LEU A 4 10.624 -0.569 -4.607 1.00 0.33 H new ATOM 0 HA LEU A 4 11.860 -2.198 -2.462 1.00 32.12 H new ATOM 0 HB2 LEU A 4 12.947 -1.384 -5.180 1.00 2.35 H new ATOM 0 HB3 LEU A 4 13.796 -2.344 -3.984 1.00 2.35 H new ATOM 0 HG LEU A 4 11.209 -3.213 -5.296 1.00 72.03 H new ATOM 0 HD11 LEU A 4 12.610 -4.677 -6.698 1.00 55.14 H new ATOM 0 HD12 LEU A 4 12.953 -2.955 -6.992 1.00 55.14 H new ATOM 0 HD13 LEU A 4 14.071 -3.930 -6.010 1.00 55.14 H new ATOM 0 HD21 LEU A 4 11.869 -5.441 -4.474 1.00 0.53 H new ATOM 0 HD22 LEU A 4 13.302 -4.725 -3.697 1.00 0.53 H new ATOM 0 HD23 LEU A 4 11.671 -4.278 -3.142 1.00 0.53 H new ATOM 47 N GLY A 5 12.939 -0.231 -1.447 1.00 72.53 N ATOM 48 CA GLY A 5 13.601 0.906 -0.836 1.00 41.13 C ATOM 49 C GLY A 5 15.030 1.070 -1.314 1.00 24.14 C ATOM 50 O GLY A 5 15.506 0.300 -2.148 1.00 61.22 O ATOM 0 H GLY A 5 12.717 -0.993 -0.806 1.00 72.53 H new ATOM 0 HA2 GLY A 5 13.040 1.813 -1.060 1.00 41.13 H new ATOM 0 HA3 GLY A 5 13.595 0.787 0.247 1.00 41.13 H new ATOM 54 N PHE A 6 15.717 2.077 -0.785 1.00 25.03 N ATOM 55 CA PHE A 6 17.101 2.341 -1.164 1.00 14.32 C ATOM 56 C PHE A 6 18.018 1.216 -0.694 1.00 12.11 C ATOM 57 O PHE A 6 17.945 0.779 0.454 1.00 51.22 O ATOM 58 CB PHE A 6 17.567 3.674 -0.575 1.00 42.31 C ATOM 59 CG PHE A 6 18.986 4.021 -0.926 1.00 71.21 C ATOM 60 CD1 PHE A 6 19.294 4.570 -2.160 1.00 72.13 C ATOM 61 CD2 PHE A 6 20.012 3.797 -0.022 1.00 34.11 C ATOM 62 CE1 PHE A 6 20.598 4.890 -2.486 1.00 43.34 C ATOM 63 CE2 PHE A 6 21.318 4.116 -0.342 1.00 73.41 C ATOM 64 CZ PHE A 6 21.612 4.662 -1.576 1.00 74.23 C ATOM 0 H PHE A 6 15.339 2.724 -0.093 1.00 25.03 H new ATOM 0 HA PHE A 6 17.150 2.395 -2.252 1.00 14.32 H new ATOM 0 HB2 PHE A 6 16.909 4.468 -0.928 1.00 42.31 H new ATOM 0 HB3 PHE A 6 17.468 3.637 0.510 1.00 42.31 H new ATOM 0 HD1 PHE A 6 18.506 4.750 -2.876 1.00 72.13 H new ATOM 0 HD2 PHE A 6 19.788 3.368 0.944 1.00 34.11 H new ATOM 0 HE1 PHE A 6 20.824 5.318 -3.451 1.00 43.34 H new ATOM 0 HE2 PHE A 6 22.108 3.938 0.372 1.00 73.41 H new ATOM 0 HZ PHE A 6 22.632 4.910 -1.829 1.00 74.23 H new ATOM 74 N GLY A 7 18.882 0.751 -1.591 1.00 75.35 N ATOM 75 CA GLY A 7 19.800 -0.320 -1.251 1.00 44.22 C ATOM 76 C GLY A 7 19.223 -1.692 -1.537 1.00 22.00 C ATOM 77 O GLY A 7 19.717 -2.700 -1.031 1.00 3.21 O ATOM 0 H GLY A 7 18.963 1.097 -2.547 1.00 75.35 H new ATOM 0 HA2 GLY A 7 20.725 -0.194 -1.814 1.00 44.22 H new ATOM 0 HA3 GLY A 7 20.058 -0.251 -0.194 1.00 44.22 H new ATOM 81 N LYS A 8 18.173 -1.733 -2.349 1.00 54.34 N ATOM 82 CA LYS A 8 17.526 -2.991 -2.702 1.00 70.03 C ATOM 83 C LYS A 8 17.936 -3.440 -4.101 1.00 54.44 C ATOM 84 O LYS A 8 18.252 -2.616 -4.960 1.00 30.02 O ATOM 85 CB LYS A 8 16.004 -2.845 -2.627 1.00 44.11 C ATOM 86 CG LYS A 8 15.499 -2.450 -1.250 1.00 53.24 C ATOM 87 CD LYS A 8 15.687 -3.572 -0.244 1.00 23.32 C ATOM 88 CE LYS A 8 14.474 -4.489 -0.197 1.00 44.12 C ATOM 89 NZ LYS A 8 14.632 -5.567 0.818 1.00 2.42 N ATOM 0 H LYS A 8 17.751 -0.908 -2.776 1.00 54.34 H new ATOM 0 HA LYS A 8 17.848 -3.749 -1.987 1.00 70.03 H new ATOM 0 HB2 LYS A 8 15.683 -2.096 -3.351 1.00 44.11 H new ATOM 0 HB3 LYS A 8 15.542 -3.788 -2.918 1.00 44.11 H new ATOM 0 HG2 LYS A 8 16.029 -1.561 -0.908 1.00 53.24 H new ATOM 0 HG3 LYS A 8 14.443 -2.188 -1.310 1.00 53.24 H new ATOM 0 HD2 LYS A 8 16.572 -4.152 -0.505 1.00 23.32 H new ATOM 0 HD3 LYS A 8 15.863 -3.149 0.745 1.00 23.32 H new ATOM 0 HE2 LYS A 8 13.584 -3.903 0.032 1.00 44.12 H new ATOM 0 HE3 LYS A 8 14.318 -4.935 -1.179 1.00 44.12 H new ATOM 0 HZ1 LYS A 8 13.785 -6.170 0.819 1.00 2.42 H new ATOM 0 HZ2 LYS A 8 15.466 -6.143 0.586 1.00 2.42 H new ATOM 0 HZ3 LYS A 8 14.755 -5.142 1.759 1.00 2.42 H new ATOM 103 N SER A 9 17.926 -4.750 -4.324 1.00 40.04 N ATOM 104 CA SER A 9 18.299 -5.308 -5.619 1.00 51.21 C ATOM 105 C SER A 9 17.119 -5.272 -6.586 1.00 43.11 C ATOM 106 O SER A 9 16.162 -6.034 -6.445 1.00 1.41 O ATOM 107 CB SER A 9 18.795 -6.746 -5.455 1.00 12.32 C ATOM 108 OG SER A 9 20.156 -6.774 -5.063 1.00 64.02 O ATOM 0 H SER A 9 17.664 -5.445 -3.625 1.00 40.04 H new ATOM 0 HA SER A 9 19.103 -4.699 -6.031 1.00 51.21 H new ATOM 0 HB2 SER A 9 18.188 -7.261 -4.710 1.00 12.32 H new ATOM 0 HB3 SER A 9 18.673 -7.286 -6.394 1.00 12.32 H new ATOM 0 HG SER A 9 20.449 -7.704 -4.963 1.00 64.02 H new ATOM 114 N CYS A 10 17.195 -4.381 -7.569 1.00 63.22 N ATOM 115 CA CYS A 10 16.135 -4.244 -8.561 1.00 4.53 C ATOM 116 C CYS A 10 16.643 -4.606 -9.953 1.00 70.04 C ATOM 117 O CYS A 10 17.824 -4.896 -10.139 1.00 30.34 O ATOM 118 CB CYS A 10 15.591 -2.814 -8.560 1.00 52.25 C ATOM 119 SG CYS A 10 16.864 -1.533 -8.803 1.00 33.31 S ATOM 0 H CYS A 10 17.980 -3.743 -7.700 1.00 63.22 H new ATOM 0 HA CYS A 10 15.332 -4.932 -8.297 1.00 4.53 H new ATOM 0 HB2 CYS A 10 14.843 -2.721 -9.347 1.00 52.25 H new ATOM 0 HB3 CYS A 10 15.083 -2.631 -7.613 1.00 52.25 H new ATOM 124 N ASN A 11 15.741 -4.586 -10.929 1.00 61.44 N ATOM 125 CA ASN A 11 16.097 -4.913 -12.306 1.00 31.15 C ATOM 126 C ASN A 11 16.041 -3.672 -13.191 1.00 75.23 C ATOM 127 O ASN A 11 15.121 -2.858 -13.104 1.00 4.34 O ATOM 128 CB ASN A 11 15.158 -5.989 -12.855 1.00 40.13 C ATOM 129 CG ASN A 11 15.688 -6.624 -14.126 1.00 62.41 C ATOM 130 OD1 ASN A 11 15.082 -6.281 -15.257 1.00 71.33 O flip ATOM 131 ND2 ASN A 11 16.632 -7.414 -14.091 1.00 32.35 N flip ATOM 0 H ASN A 11 14.759 -4.347 -10.793 1.00 61.44 H new ATOM 0 HA ASN A 11 17.118 -5.295 -12.311 1.00 31.15 H new ATOM 0 HB2 ASN A 11 15.013 -6.761 -12.099 1.00 40.13 H new ATOM 0 HB3 ASN A 11 14.181 -5.548 -13.052 1.00 40.13 H new ATOM 0 HD21 ASN A 11 17.068 -7.649 -13.199 1.00 32.35 H new ATOM 0 HD22 ASN A 11 16.978 -7.833 -14.954 1.00 32.35 H new ATOM 138 N PRO A 12 17.046 -3.524 -14.066 1.00 43.51 N ATOM 139 CA PRO A 12 17.134 -2.385 -14.986 1.00 33.41 C ATOM 140 C PRO A 12 16.065 -2.435 -16.073 1.00 24.12 C ATOM 141 O PRO A 12 15.472 -1.414 -16.421 1.00 23.14 O ATOM 142 CB PRO A 12 18.528 -2.532 -15.600 1.00 3.33 C ATOM 143 CG PRO A 12 18.841 -3.984 -15.489 1.00 35.22 C ATOM 144 CD PRO A 12 18.175 -4.455 -14.225 1.00 63.42 C ATOM 0 HA PRO A 12 16.976 -1.435 -14.475 1.00 33.41 H new ATOM 0 HB2 PRO A 12 18.539 -2.203 -16.639 1.00 3.33 H new ATOM 0 HB3 PRO A 12 19.261 -1.927 -15.066 1.00 3.33 H new ATOM 0 HG2 PRO A 12 18.467 -4.531 -16.354 1.00 35.22 H new ATOM 0 HG3 PRO A 12 19.918 -4.149 -15.448 1.00 35.22 H new ATOM 0 HD2 PRO A 12 17.835 -5.487 -14.311 1.00 63.42 H new ATOM 0 HD3 PRO A 12 18.854 -4.412 -13.373 1.00 63.42 H new ATOM 152 N SER A 13 15.825 -3.629 -16.606 1.00 13.15 N ATOM 153 CA SER A 13 14.830 -3.811 -17.656 1.00 14.32 C ATOM 154 C SER A 13 13.434 -3.463 -17.148 1.00 13.23 C ATOM 155 O SER A 13 12.537 -3.149 -17.930 1.00 3.05 O ATOM 156 CB SER A 13 14.854 -5.253 -18.167 1.00 0.44 C ATOM 157 OG SER A 13 14.523 -5.312 -19.543 1.00 51.42 O ATOM 0 H SER A 13 16.306 -4.484 -16.328 1.00 13.15 H new ATOM 0 HA SER A 13 15.077 -3.138 -18.477 1.00 14.32 H new ATOM 0 HB2 SER A 13 15.844 -5.682 -18.009 1.00 0.44 H new ATOM 0 HB3 SER A 13 14.150 -5.857 -17.594 1.00 0.44 H new ATOM 0 HG SER A 13 14.547 -6.244 -19.846 1.00 51.42 H new ATOM 163 N ASN A 14 13.258 -3.521 -15.832 1.00 23.24 N ATOM 164 CA ASN A 14 11.972 -3.213 -15.218 1.00 31.15 C ATOM 165 C ASN A 14 12.163 -2.543 -13.860 1.00 65.41 C ATOM 166 O ASN A 14 11.844 -3.121 -12.821 1.00 14.21 O ATOM 167 CB ASN A 14 11.141 -4.488 -15.057 1.00 65.10 C ATOM 168 CG ASN A 14 9.651 -4.209 -15.037 1.00 1.45 C ATOM 169 OD1 ASN A 14 9.115 -3.573 -15.944 1.00 71.14 O ATOM 170 ND2 ASN A 14 8.975 -4.683 -13.997 1.00 75.42 N ATOM 0 H ASN A 14 13.990 -3.779 -15.170 1.00 23.24 H new ATOM 0 HA ASN A 14 11.442 -2.522 -15.873 1.00 31.15 H new ATOM 0 HB2 ASN A 14 11.369 -5.172 -15.874 1.00 65.10 H new ATOM 0 HB3 ASN A 14 11.426 -4.990 -14.132 1.00 65.10 H new ATOM 0 HD21 ASN A 14 7.970 -4.525 -13.927 1.00 75.42 H new ATOM 0 HD22 ASN A 14 9.461 -5.205 -13.268 1.00 75.42 H new ATOM 177 N ASP A 15 12.687 -1.323 -13.878 1.00 13.53 N ATOM 178 CA ASP A 15 12.920 -0.573 -12.649 1.00 14.32 C ATOM 179 C ASP A 15 11.668 -0.556 -11.777 1.00 31.11 C ATOM 180 O ASP A 15 10.628 -0.035 -12.178 1.00 51.13 O ATOM 181 CB ASP A 15 13.349 0.859 -12.973 1.00 62.13 C ATOM 182 CG ASP A 15 12.355 1.573 -13.868 1.00 11.14 C ATOM 183 OD1 ASP A 15 12.445 1.412 -15.103 1.00 22.00 O ATOM 184 OD2 ASP A 15 11.486 2.292 -13.332 1.00 41.43 O ATOM 0 H ASP A 15 12.959 -0.832 -14.730 1.00 13.53 H new ATOM 0 HA ASP A 15 13.719 -1.068 -12.097 1.00 14.32 H new ATOM 0 HB2 ASP A 15 13.465 1.419 -12.045 1.00 62.13 H new ATOM 0 HB3 ASP A 15 14.324 0.842 -13.459 1.00 62.13 H new ATOM 189 N GLN A 16 11.777 -1.131 -10.583 1.00 54.14 N ATOM 190 CA GLN A 16 10.653 -1.183 -9.656 1.00 74.31 C ATOM 191 C GLN A 16 11.098 -0.833 -8.240 1.00 42.33 C ATOM 192 O GLN A 16 11.257 -1.712 -7.393 1.00 3.54 O ATOM 193 CB GLN A 16 10.015 -2.573 -9.673 1.00 74.51 C ATOM 194 CG GLN A 16 9.497 -2.989 -11.041 1.00 2.31 C ATOM 195 CD GLN A 16 7.983 -3.037 -11.102 1.00 63.51 C ATOM 196 OE1 GLN A 16 7.375 -4.086 -10.885 1.00 42.02 O ATOM 197 NE2 GLN A 16 7.366 -1.900 -11.399 1.00 34.05 N ATOM 0 H GLN A 16 12.631 -1.567 -10.236 1.00 54.14 H new ATOM 0 HA GLN A 16 9.915 -0.448 -9.978 1.00 74.31 H new ATOM 0 HB2 GLN A 16 10.749 -3.304 -9.334 1.00 74.51 H new ATOM 0 HB3 GLN A 16 9.191 -2.594 -8.960 1.00 74.51 H new ATOM 0 HG2 GLN A 16 9.865 -2.290 -11.792 1.00 2.31 H new ATOM 0 HG3 GLN A 16 9.898 -3.970 -11.294 1.00 2.31 H new ATOM 0 HE21 GLN A 16 7.910 -1.054 -11.571 1.00 34.05 H new ATOM 0 HE22 GLN A 16 6.348 -1.872 -11.455 1.00 34.05 H new ATOM 206 N CYS A 17 11.298 0.457 -7.991 1.00 5.03 N ATOM 207 CA CYS A 17 11.727 0.925 -6.678 1.00 74.11 C ATOM 208 C CYS A 17 10.662 1.817 -6.045 1.00 25.33 C ATOM 209 O CYS A 17 9.571 1.982 -6.590 1.00 14.15 O ATOM 210 CB CYS A 17 13.047 1.690 -6.792 1.00 31.33 C ATOM 211 SG CYS A 17 14.473 0.648 -7.238 1.00 43.22 S ATOM 0 H CYS A 17 11.170 1.197 -8.681 1.00 5.03 H new ATOM 0 HA CYS A 17 11.874 0.054 -6.039 1.00 74.11 H new ATOM 0 HB2 CYS A 17 12.936 2.475 -7.540 1.00 31.33 H new ATOM 0 HB3 CYS A 17 13.253 2.182 -5.841 1.00 31.33 H new ATOM 216 N CYS A 18 10.989 2.389 -4.891 1.00 13.41 N ATOM 217 CA CYS A 18 10.063 3.264 -4.182 1.00 53.21 C ATOM 218 C CYS A 18 10.159 4.695 -4.703 1.00 43.22 C ATOM 219 O CYS A 18 11.083 5.433 -4.359 1.00 22.53 O ATOM 220 CB CYS A 18 10.351 3.236 -2.680 1.00 14.33 C ATOM 221 SG CYS A 18 10.031 1.626 -1.891 1.00 72.42 S ATOM 0 H CYS A 18 11.888 2.262 -4.427 1.00 13.41 H new ATOM 0 HA CYS A 18 9.051 2.899 -4.358 1.00 53.21 H new ATOM 0 HB2 CYS A 18 11.394 3.508 -2.516 1.00 14.33 H new ATOM 0 HB3 CYS A 18 9.742 3.996 -2.190 1.00 14.33 H new ATOM 226 N LYS A 19 9.199 5.082 -5.536 1.00 34.13 N ATOM 227 CA LYS A 19 9.173 6.424 -6.104 1.00 54.31 C ATOM 228 C LYS A 19 8.963 7.472 -5.016 1.00 2.23 C ATOM 229 O LYS A 19 9.462 8.593 -5.116 1.00 1.03 O ATOM 230 CB LYS A 19 8.064 6.535 -7.153 1.00 60.23 C ATOM 231 CG LYS A 19 8.165 5.496 -8.256 1.00 73.54 C ATOM 232 CD LYS A 19 9.454 5.644 -9.047 1.00 12.51 C ATOM 233 CE LYS A 19 9.416 4.833 -10.333 1.00 51.40 C ATOM 234 NZ LYS A 19 8.630 5.517 -11.397 1.00 51.30 N ATOM 0 H LYS A 19 8.428 4.484 -5.833 1.00 34.13 H new ATOM 0 HA LYS A 19 10.136 6.608 -6.580 1.00 54.31 H new ATOM 0 HB2 LYS A 19 7.097 6.436 -6.659 1.00 60.23 H new ATOM 0 HB3 LYS A 19 8.094 7.530 -7.598 1.00 60.23 H new ATOM 0 HG2 LYS A 19 8.117 4.497 -7.822 1.00 73.54 H new ATOM 0 HG3 LYS A 19 7.312 5.593 -8.928 1.00 73.54 H new ATOM 0 HD2 LYS A 19 9.618 6.695 -9.284 1.00 12.51 H new ATOM 0 HD3 LYS A 19 10.296 5.320 -8.436 1.00 12.51 H new ATOM 0 HE2 LYS A 19 10.433 4.663 -10.685 1.00 51.40 H new ATOM 0 HE3 LYS A 19 8.981 3.854 -10.132 1.00 51.40 H new ATOM 0 HZ1 LYS A 19 8.628 4.932 -12.257 1.00 51.30 H new ATOM 0 HZ2 LYS A 19 7.652 5.657 -11.071 1.00 51.30 H new ATOM 0 HZ3 LYS A 19 9.060 6.440 -11.607 1.00 51.30 H new ATOM 248 N SER A 20 8.224 7.099 -3.976 1.00 54.40 N ATOM 249 CA SER A 20 7.947 8.008 -2.870 1.00 13.22 C ATOM 250 C SER A 20 9.243 8.541 -2.267 1.00 51.21 C ATOM 251 O SER A 20 9.324 9.704 -1.870 1.00 71.41 O ATOM 252 CB SER A 20 7.124 7.299 -1.793 1.00 21.53 C ATOM 253 OG SER A 20 6.446 8.233 -0.970 1.00 64.34 O ATOM 0 H SER A 20 7.806 6.174 -3.876 1.00 54.40 H new ATOM 0 HA SER A 20 7.374 8.850 -3.259 1.00 13.22 H new ATOM 0 HB2 SER A 20 6.401 6.633 -2.264 1.00 21.53 H new ATOM 0 HB3 SER A 20 7.778 6.678 -1.181 1.00 21.53 H new ATOM 0 HG SER A 20 5.926 7.754 -0.291 1.00 64.34 H new ATOM 259 N SER A 21 10.255 7.682 -2.202 1.00 41.13 N ATOM 260 CA SER A 21 11.547 8.064 -1.645 1.00 23.03 C ATOM 261 C SER A 21 12.509 8.494 -2.748 1.00 3.21 C ATOM 262 O SER A 21 13.725 8.515 -2.554 1.00 34.22 O ATOM 263 CB SER A 21 12.149 6.901 -0.853 1.00 15.21 C ATOM 264 OG SER A 21 12.976 7.373 0.197 1.00 71.45 O ATOM 0 H SER A 21 10.205 6.717 -2.528 1.00 41.13 H new ATOM 0 HA SER A 21 11.390 8.909 -0.974 1.00 23.03 H new ATOM 0 HB2 SER A 21 11.350 6.285 -0.442 1.00 15.21 H new ATOM 0 HB3 SER A 21 12.731 6.265 -1.520 1.00 15.21 H new ATOM 0 HG SER A 21 13.347 6.611 0.689 1.00 71.45 H new ATOM 270 N SER A 22 11.956 8.837 -3.907 1.00 14.14 N ATOM 271 CA SER A 22 12.763 9.263 -5.043 1.00 44.43 C ATOM 272 C SER A 22 13.831 8.224 -5.371 1.00 43.31 C ATOM 273 O SER A 22 15.027 8.520 -5.357 1.00 20.34 O ATOM 274 CB SER A 22 13.422 10.613 -4.751 1.00 12.05 C ATOM 275 OG SER A 22 13.608 11.359 -5.941 1.00 72.31 O ATOM 0 H SER A 22 10.951 8.828 -4.083 1.00 14.14 H new ATOM 0 HA SER A 22 12.105 9.367 -5.905 1.00 44.43 H new ATOM 0 HB2 SER A 22 12.803 11.180 -4.056 1.00 12.05 H new ATOM 0 HB3 SER A 22 14.384 10.454 -4.264 1.00 12.05 H new ATOM 0 HG SER A 22 14.029 12.217 -5.726 1.00 72.31 H new ATOM 281 N LEU A 23 13.391 7.006 -5.666 1.00 42.13 N ATOM 282 CA LEU A 23 14.308 5.921 -5.998 1.00 41.02 C ATOM 283 C LEU A 23 14.168 5.518 -7.463 1.00 11.53 C ATOM 284 O LEU A 23 13.171 5.835 -8.111 1.00 31.21 O ATOM 285 CB LEU A 23 14.046 4.712 -5.098 1.00 1.41 C ATOM 286 CG LEU A 23 14.334 4.909 -3.609 1.00 41.42 C ATOM 287 CD1 LEU A 23 14.076 3.623 -2.841 1.00 23.42 C ATOM 288 CD2 LEU A 23 15.766 5.379 -3.401 1.00 3.44 C ATOM 0 H LEU A 23 12.405 6.745 -5.682 1.00 42.13 H new ATOM 0 HA LEU A 23 15.325 6.276 -5.833 1.00 41.02 H new ATOM 0 HB2 LEU A 23 13.002 4.420 -5.210 1.00 1.41 H new ATOM 0 HB3 LEU A 23 14.650 3.879 -5.457 1.00 1.41 H new ATOM 0 HG LEU A 23 13.662 5.677 -3.227 1.00 41.42 H new ATOM 0 HD11 LEU A 23 14.286 3.782 -1.783 1.00 23.42 H new ATOM 0 HD12 LEU A 23 13.034 3.329 -2.963 1.00 23.42 H new ATOM 0 HD13 LEU A 23 14.723 2.834 -3.225 1.00 23.42 H new ATOM 0 HD21 LEU A 23 15.954 5.514 -2.336 1.00 3.44 H new ATOM 0 HD22 LEU A 23 16.455 4.634 -3.799 1.00 3.44 H new ATOM 0 HD23 LEU A 23 15.917 6.326 -3.919 1.00 3.44 H new ATOM 300 N ALA A 24 15.173 4.817 -7.977 1.00 51.20 N ATOM 301 CA ALA A 24 15.160 4.368 -9.363 1.00 72.55 C ATOM 302 C ALA A 24 16.206 3.284 -9.599 1.00 64.30 C ATOM 303 O ALA A 24 17.236 3.243 -8.925 1.00 12.35 O ATOM 304 CB ALA A 24 15.393 5.542 -10.302 1.00 5.44 C ATOM 0 H ALA A 24 16.006 4.548 -7.454 1.00 51.20 H new ATOM 0 HA ALA A 24 14.179 3.941 -9.570 1.00 72.55 H new ATOM 0 HB1 ALA A 24 15.381 5.191 -11.334 1.00 5.44 H new ATOM 0 HB2 ALA A 24 14.606 6.282 -10.161 1.00 5.44 H new ATOM 0 HB3 ALA A 24 16.360 5.995 -10.085 1.00 5.44 H new ATOM 310 N CYS A 25 15.937 2.406 -10.560 1.00 14.05 N ATOM 311 CA CYS A 25 16.854 1.320 -10.884 1.00 0.42 C ATOM 312 C CYS A 25 17.759 1.703 -12.052 1.00 14.23 C ATOM 313 O CYS A 25 17.298 1.854 -13.183 1.00 63.13 O ATOM 314 CB CYS A 25 16.073 0.050 -11.224 1.00 63.54 C ATOM 315 SG CYS A 25 16.987 -1.493 -10.902 1.00 61.24 S ATOM 0 H CYS A 25 15.090 2.426 -11.128 1.00 14.05 H new ATOM 0 HA CYS A 25 17.478 1.131 -10.011 1.00 0.42 H new ATOM 0 HB2 CYS A 25 15.148 0.039 -10.647 1.00 63.54 H new ATOM 0 HB3 CYS A 25 15.791 0.080 -12.277 1.00 63.54 H new ATOM 320 N SER A 26 19.048 1.859 -11.768 1.00 72.41 N ATOM 321 CA SER A 26 20.017 2.227 -12.793 1.00 50.25 C ATOM 322 C SER A 26 20.687 0.988 -13.379 1.00 34.53 C ATOM 323 O SER A 26 21.006 0.041 -12.659 1.00 34.52 O ATOM 324 CB SER A 26 21.076 3.166 -12.211 1.00 34.51 C ATOM 325 OG SER A 26 21.354 4.235 -13.099 1.00 34.54 O ATOM 0 H SER A 26 19.445 1.736 -10.837 1.00 72.41 H new ATOM 0 HA SER A 26 19.484 2.742 -13.592 1.00 50.25 H new ATOM 0 HB2 SER A 26 20.730 3.563 -11.257 1.00 34.51 H new ATOM 0 HB3 SER A 26 21.991 2.608 -12.011 1.00 34.51 H new ATOM 0 HG SER A 26 22.323 4.315 -13.221 1.00 34.54 H new ATOM 331 N THR A 27 20.897 1.000 -14.691 1.00 42.34 N ATOM 332 CA THR A 27 21.527 -0.122 -15.375 1.00 44.13 C ATOM 333 C THR A 27 23.037 -0.115 -15.166 1.00 64.42 C ATOM 334 O THR A 27 23.747 -0.994 -15.658 1.00 14.34 O ATOM 335 CB THR A 27 21.230 -0.098 -16.886 1.00 53.34 C ATOM 336 OG1 THR A 27 20.044 0.664 -17.140 1.00 30.00 O ATOM 337 CG2 THR A 27 21.057 -1.509 -17.427 1.00 21.35 C ATOM 0 H THR A 27 20.640 1.775 -15.302 1.00 42.34 H new ATOM 0 HA THR A 27 21.107 -1.031 -14.944 1.00 44.13 H new ATOM 0 HB THR A 27 22.076 0.367 -17.392 1.00 53.34 H new ATOM 0 HG1 THR A 27 19.863 0.676 -18.103 1.00 30.00 H new ATOM 0 HG21 THR A 27 20.848 -1.466 -18.496 1.00 21.35 H new ATOM 0 HG22 THR A 27 21.971 -2.078 -17.259 1.00 21.35 H new ATOM 0 HG23 THR A 27 20.227 -1.996 -16.915 1.00 21.35 H new ATOM 345 N LYS A 28 23.524 0.880 -14.433 1.00 42.22 N ATOM 346 CA LYS A 28 24.951 1.001 -14.157 1.00 33.35 C ATOM 347 C LYS A 28 25.311 0.307 -12.847 1.00 24.11 C ATOM 348 O LYS A 28 26.251 -0.487 -12.792 1.00 30.32 O ATOM 349 CB LYS A 28 25.356 2.475 -14.093 1.00 41.04 C ATOM 350 CG LYS A 28 26.854 2.689 -13.956 1.00 34.32 C ATOM 351 CD LYS A 28 27.559 2.575 -15.297 1.00 53.20 C ATOM 352 CE LYS A 28 28.310 3.852 -15.642 1.00 11.14 C ATOM 353 NZ LYS A 28 29.314 3.631 -16.719 1.00 51.30 N ATOM 0 H LYS A 28 22.951 1.615 -14.019 1.00 42.22 H new ATOM 0 HA LYS A 28 25.495 0.516 -14.967 1.00 33.35 H new ATOM 0 HB2 LYS A 28 25.006 2.979 -14.994 1.00 41.04 H new ATOM 0 HB3 LYS A 28 24.852 2.945 -13.249 1.00 41.04 H new ATOM 0 HG2 LYS A 28 27.044 3.673 -13.527 1.00 34.32 H new ATOM 0 HG3 LYS A 28 27.266 1.954 -13.264 1.00 34.32 H new ATOM 0 HD2 LYS A 28 28.256 1.737 -15.273 1.00 53.20 H new ATOM 0 HD3 LYS A 28 26.828 2.360 -16.076 1.00 53.20 H new ATOM 0 HE2 LYS A 28 27.600 4.616 -15.958 1.00 11.14 H new ATOM 0 HE3 LYS A 28 28.811 4.231 -14.751 1.00 11.14 H new ATOM 0 HZ1 LYS A 28 29.804 4.525 -16.925 1.00 51.30 H new ATOM 0 HZ2 LYS A 28 30.006 2.920 -16.408 1.00 51.30 H new ATOM 0 HZ3 LYS A 28 28.834 3.294 -17.578 1.00 51.30 H new ATOM 367 N HIS A 29 24.558 0.611 -11.794 1.00 63.45 N ATOM 368 CA HIS A 29 24.798 0.014 -10.485 1.00 71.12 C ATOM 369 C HIS A 29 23.803 -1.109 -10.210 1.00 32.33 C ATOM 370 O HIS A 29 24.052 -1.985 -9.380 1.00 40.44 O ATOM 371 CB HIS A 29 24.700 1.077 -9.391 1.00 41.41 C ATOM 372 CG HIS A 29 25.734 2.155 -9.509 1.00 73.10 C ATOM 373 ND1 HIS A 29 27.012 1.924 -9.972 1.00 53.35 N ATOM 374 CD2 HIS A 29 25.672 3.476 -9.222 1.00 52.32 C ATOM 375 CE1 HIS A 29 27.692 3.057 -9.964 1.00 32.10 C ATOM 376 NE2 HIS A 29 26.901 4.014 -9.513 1.00 42.24 N ATOM 0 H HIS A 29 23.777 1.267 -11.822 1.00 63.45 H new ATOM 0 HA HIS A 29 25.804 -0.407 -10.483 1.00 71.12 H new ATOM 0 HB2 HIS A 29 23.709 1.530 -9.424 1.00 41.41 H new ATOM 0 HB3 HIS A 29 24.798 0.596 -8.418 1.00 41.41 H new ATOM 0 HD2 HIS A 29 24.815 4.008 -8.836 1.00 52.32 H new ATOM 0 HE1 HIS A 29 28.719 3.180 -10.273 1.00 32.10 H new ATOM 0 HE2 HIS A 29 27.161 4.994 -9.399 1.00 42.24 H new ATOM 384 N LYS A 30 22.674 -1.078 -10.910 1.00 30.11 N ATOM 385 CA LYS A 30 21.641 -2.093 -10.742 1.00 54.01 C ATOM 386 C LYS A 30 21.123 -2.110 -9.307 1.00 61.43 C ATOM 387 O LYS A 30 21.259 -3.109 -8.601 1.00 72.50 O ATOM 388 CB LYS A 30 22.187 -3.473 -11.115 1.00 52.03 C ATOM 389 CG LYS A 30 22.076 -3.791 -12.596 1.00 55.04 C ATOM 390 CD LYS A 30 21.915 -5.283 -12.836 1.00 2.11 C ATOM 391 CE LYS A 30 23.245 -6.012 -12.717 1.00 35.42 C ATOM 392 NZ LYS A 30 23.541 -6.399 -11.310 1.00 31.14 N ATOM 0 H LYS A 30 22.451 -0.360 -11.600 1.00 30.11 H new ATOM 0 HA LYS A 30 20.813 -1.846 -11.406 1.00 54.01 H new ATOM 0 HB2 LYS A 30 23.234 -3.533 -10.816 1.00 52.03 H new ATOM 0 HB3 LYS A 30 21.649 -4.233 -10.548 1.00 52.03 H new ATOM 0 HG2 LYS A 30 21.224 -3.259 -13.020 1.00 55.04 H new ATOM 0 HG3 LYS A 30 22.966 -3.432 -13.114 1.00 55.04 H new ATOM 0 HD2 LYS A 30 21.207 -5.694 -12.116 1.00 2.11 H new ATOM 0 HD3 LYS A 30 21.494 -5.450 -13.828 1.00 2.11 H new ATOM 0 HE2 LYS A 30 23.228 -6.904 -13.343 1.00 35.42 H new ATOM 0 HE3 LYS A 30 24.044 -5.374 -13.094 1.00 35.42 H new ATOM 0 HZ1 LYS A 30 24.428 -5.950 -11.006 1.00 31.14 H new ATOM 0 HZ2 LYS A 30 22.765 -6.085 -10.693 1.00 31.14 H new ATOM 0 HZ3 LYS A 30 23.637 -7.433 -11.247 1.00 31.14 H new ATOM 406 N TRP A 31 20.529 -1.001 -8.884 1.00 43.52 N ATOM 407 CA TRP A 31 19.990 -0.890 -7.534 1.00 10.25 C ATOM 408 C TRP A 31 19.233 0.422 -7.355 1.00 64.13 C ATOM 409 O TRP A 31 19.474 1.392 -8.075 1.00 60.41 O ATOM 410 CB TRP A 31 21.116 -0.987 -6.503 1.00 61.41 C ATOM 411 CG TRP A 31 21.888 0.288 -6.344 1.00 33.32 C ATOM 412 CD1 TRP A 31 22.278 1.139 -7.338 1.00 11.13 C ATOM 413 CD2 TRP A 31 22.364 0.854 -5.118 1.00 32.21 C ATOM 414 NE1 TRP A 31 22.968 2.200 -6.804 1.00 0.54 N ATOM 415 CE2 TRP A 31 23.034 2.049 -5.444 1.00 14.43 C ATOM 416 CE3 TRP A 31 22.288 0.468 -3.777 1.00 13.41 C ATOM 417 CZ2 TRP A 31 23.623 2.859 -4.477 1.00 2.23 C ATOM 418 CZ3 TRP A 31 22.874 1.273 -2.818 1.00 53.04 C ATOM 419 CH2 TRP A 31 23.534 2.458 -3.172 1.00 33.44 C ATOM 0 H TRP A 31 20.408 -0.165 -9.456 1.00 43.52 H new ATOM 0 HA TRP A 31 19.293 -1.714 -7.380 1.00 10.25 H new ATOM 0 HB2 TRP A 31 20.693 -1.270 -5.539 1.00 61.41 H new ATOM 0 HB3 TRP A 31 21.800 -1.783 -6.797 1.00 61.41 H new ATOM 0 HD1 TRP A 31 22.074 0.999 -8.389 1.00 11.13 H new ATOM 0 HE1 TRP A 31 23.367 2.975 -7.334 1.00 0.54 H new ATOM 0 HE3 TRP A 31 21.781 -0.443 -3.495 1.00 13.41 H new ATOM 0 HZ2 TRP A 31 24.132 3.772 -4.748 1.00 2.23 H new ATOM 0 HZ3 TRP A 31 22.822 0.984 -1.779 1.00 53.04 H new ATOM 0 HH2 TRP A 31 23.981 3.066 -2.400 1.00 33.44 H new ATOM 430 N CYS A 32 18.318 0.446 -6.392 1.00 42.02 N ATOM 431 CA CYS A 32 17.526 1.639 -6.119 1.00 72.13 C ATOM 432 C CYS A 32 18.412 2.779 -5.626 1.00 53.31 C ATOM 433 O CYS A 32 18.716 2.875 -4.437 1.00 34.01 O ATOM 434 CB CYS A 32 16.445 1.332 -5.081 1.00 1.23 C ATOM 435 SG CYS A 32 15.320 -0.020 -5.555 1.00 42.12 S ATOM 0 H CYS A 32 18.107 -0.348 -5.787 1.00 42.02 H new ATOM 0 HA CYS A 32 17.049 1.949 -7.049 1.00 72.13 H new ATOM 0 HB2 CYS A 32 16.926 1.076 -4.137 1.00 1.23 H new ATOM 0 HB3 CYS A 32 15.858 2.234 -4.906 1.00 1.23 H new ATOM 440 N LYS A 33 18.823 3.643 -6.548 1.00 70.14 N ATOM 441 CA LYS A 33 19.673 4.778 -6.209 1.00 55.34 C ATOM 442 C LYS A 33 18.856 6.064 -6.129 1.00 12.03 C ATOM 443 O LYS A 33 17.938 6.278 -6.921 1.00 14.34 O ATOM 444 CB LYS A 33 20.788 4.934 -7.246 1.00 11.44 C ATOM 445 CG LYS A 33 20.292 4.911 -8.681 1.00 41.01 C ATOM 446 CD LYS A 33 21.182 5.739 -9.592 1.00 44.51 C ATOM 447 CE LYS A 33 22.583 5.154 -9.685 1.00 3.43 C ATOM 448 NZ LYS A 33 23.358 5.746 -10.811 1.00 21.24 N ATOM 0 H LYS A 33 18.581 3.579 -7.537 1.00 70.14 H new ATOM 0 HA LYS A 33 20.117 4.588 -5.232 1.00 55.34 H new ATOM 0 HB2 LYS A 33 21.311 5.873 -7.066 1.00 11.44 H new ATOM 0 HB3 LYS A 33 21.515 4.133 -7.109 1.00 11.44 H new ATOM 0 HG2 LYS A 33 20.260 3.882 -9.039 1.00 41.01 H new ATOM 0 HG3 LYS A 33 19.272 5.294 -8.721 1.00 41.01 H new ATOM 0 HD2 LYS A 33 20.740 5.788 -10.587 1.00 44.51 H new ATOM 0 HD3 LYS A 33 21.238 6.761 -9.217 1.00 44.51 H new ATOM 0 HE2 LYS A 33 23.112 5.329 -8.748 1.00 3.43 H new ATOM 0 HE3 LYS A 33 22.518 4.074 -9.817 1.00 3.43 H new ATOM 0 HZ1 LYS A 33 24.307 5.321 -10.840 1.00 21.24 H new ATOM 0 HZ2 LYS A 33 22.866 5.558 -11.708 1.00 21.24 H new ATOM 0 HZ3 LYS A 33 23.443 6.773 -10.672 1.00 21.24 H new ATOM 462 N TYR A 34 19.196 6.917 -5.169 1.00 25.53 N ATOM 463 CA TYR A 34 18.494 8.181 -4.984 1.00 71.24 C ATOM 464 C TYR A 34 18.573 9.037 -6.245 1.00 33.40 C ATOM 465 O TYR A 34 19.659 9.321 -6.747 1.00 43.24 O ATOM 466 CB TYR A 34 19.081 8.946 -3.797 1.00 52.23 C ATOM 467 CG TYR A 34 18.546 8.490 -2.459 1.00 12.44 C ATOM 468 CD1 TYR A 34 17.178 8.426 -2.220 1.00 43.44 C ATOM 469 CD2 TYR A 34 19.407 8.125 -1.432 1.00 23.32 C ATOM 470 CE1 TYR A 34 16.685 8.011 -0.999 1.00 12.13 C ATOM 471 CE2 TYR A 34 18.923 7.707 -0.208 1.00 33.24 C ATOM 472 CZ TYR A 34 17.561 7.652 0.004 1.00 31.02 C ATOM 473 OH TYR A 34 17.074 7.238 1.223 1.00 62.31 O ATOM 0 H TYR A 34 19.954 6.755 -4.506 1.00 25.53 H new ATOM 0 HA TYR A 34 17.446 7.959 -4.782 1.00 71.24 H new ATOM 0 HB2 TYR A 34 20.165 8.833 -3.803 1.00 52.23 H new ATOM 0 HB3 TYR A 34 18.870 10.008 -3.920 1.00 52.23 H new ATOM 0 HD1 TYR A 34 16.489 8.706 -3.003 1.00 43.44 H new ATOM 0 HD2 TYR A 34 20.474 8.169 -1.594 1.00 23.32 H new ATOM 0 HE1 TYR A 34 15.619 7.968 -0.830 1.00 12.13 H new ATOM 0 HE2 TYR A 34 19.607 7.425 0.579 1.00 33.24 H new ATOM 0 HH TYR A 34 17.822 7.021 1.817 1.00 62.31 H new ATOM 483 N GLU A 35 17.412 9.444 -6.750 1.00 22.25 N ATOM 484 CA GLU A 35 17.349 10.267 -7.951 1.00 43.14 C ATOM 485 C GLU A 35 17.596 11.736 -7.618 1.00 70.34 C ATOM 486 O GLU A 35 16.728 12.414 -7.067 1.00 73.52 O ATOM 487 CB GLU A 35 15.989 10.109 -8.634 1.00 40.11 C ATOM 488 CG GLU A 35 15.945 8.978 -9.648 1.00 54.41 C ATOM 489 CD GLU A 35 14.552 8.746 -10.202 1.00 22.22 C ATOM 490 OE1 GLU A 35 13.688 8.255 -9.446 1.00 22.54 O ATOM 491 OE2 GLU A 35 14.327 9.054 -11.391 1.00 14.35 O ATOM 0 H GLU A 35 16.503 9.217 -6.346 1.00 22.25 H new ATOM 0 HA GLU A 35 18.131 9.931 -8.632 1.00 43.14 H new ATOM 0 HB2 GLU A 35 15.228 9.934 -7.873 1.00 40.11 H new ATOM 0 HB3 GLU A 35 15.732 11.043 -9.133 1.00 40.11 H new ATOM 0 HG2 GLU A 35 16.626 9.204 -10.469 1.00 54.41 H new ATOM 0 HG3 GLU A 35 16.303 8.061 -9.180 1.00 54.41 H new ATOM 498 N LEU A 36 18.786 12.221 -7.956 1.00 74.21 N ATOM 499 CA LEU A 36 19.148 13.609 -7.693 1.00 45.12 C ATOM 500 C LEU A 36 19.302 14.388 -8.996 1.00 15.13 C ATOM 501 O LEU A 36 20.328 14.296 -9.669 1.00 32.01 O ATOM 502 CB LEU A 36 20.449 13.674 -6.891 1.00 64.31 C ATOM 503 CG LEU A 36 20.401 13.075 -5.485 1.00 2.53 C ATOM 504 CD1 LEU A 36 21.746 13.230 -4.792 1.00 43.43 C ATOM 505 CD2 LEU A 36 19.299 13.729 -4.665 1.00 13.35 C ATOM 0 H LEU A 36 19.516 11.674 -8.412 1.00 74.21 H new ATOM 0 HA LEU A 36 18.346 14.064 -7.111 1.00 45.12 H new ATOM 0 HB2 LEU A 36 21.227 13.161 -7.456 1.00 64.31 H new ATOM 0 HB3 LEU A 36 20.750 14.718 -6.809 1.00 64.31 H new ATOM 0 HG LEU A 36 20.181 12.011 -5.572 1.00 2.53 H new ATOM 0 HD11 LEU A 36 21.692 12.798 -3.793 1.00 43.43 H new ATOM 0 HD12 LEU A 36 22.514 12.715 -5.369 1.00 43.43 H new ATOM 0 HD13 LEU A 36 21.997 14.288 -4.717 1.00 43.43 H new ATOM 0 HD21 LEU A 36 19.279 13.291 -3.667 1.00 13.35 H new ATOM 0 HD22 LEU A 36 19.490 14.799 -4.587 1.00 13.35 H new ATOM 0 HD23 LEU A 36 18.338 13.566 -5.152 1.00 13.35 H new