USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=11 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 -114:sc= 0.316 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 178:sc= 0.339 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -110:sc= -0.281 (180deg=-1.32!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.09! C(o=-2.1!,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0355 K(o=-0.035,f=-1.1) USER MOD Single : A 16 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.046) 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 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.0284 X(o=-0.028,f=-0.16) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= -0.0214 (180deg=-0.43) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 3.713 -1.279 -2.480 1.00 72.40 N ATOM 9 CA ALA A 2 4.714 -2.321 -2.674 1.00 1.15 C ATOM 10 C ALA A 2 5.819 -1.853 -3.615 1.00 14.43 C ATOM 11 O ALA A 2 5.615 -1.749 -4.825 1.00 21.52 O ATOM 12 CB ALA A 2 4.062 -3.587 -3.210 1.00 41.42 C ATOM 0 HA ALA A 2 5.166 -2.540 -1.707 1.00 1.15 H new ATOM 0 HB1 ALA A 2 4.822 -4.356 -3.350 1.00 41.42 H new ATOM 0 HB2 ALA A 2 3.314 -3.940 -2.500 1.00 41.42 H new ATOM 0 HB3 ALA A 2 3.582 -3.373 -4.165 1.00 41.42 H new ATOM 18 N CYS A 3 6.988 -1.569 -3.052 1.00 25.21 N ATOM 19 CA CYS A 3 8.126 -1.110 -3.840 1.00 72.32 C ATOM 20 C CYS A 3 9.442 -1.541 -3.199 1.00 34.24 C ATOM 21 O CYS A 3 9.452 -2.266 -2.203 1.00 14.14 O ATOM 22 CB CYS A 3 8.091 0.412 -3.986 1.00 1.34 C ATOM 23 SG CYS A 3 7.975 1.308 -2.404 1.00 31.25 S ATOM 0 H CYS A 3 7.173 -1.649 -2.052 1.00 25.21 H new ATOM 0 HA CYS A 3 8.058 -1.565 -4.828 1.00 72.32 H new ATOM 0 HB2 CYS A 3 8.990 0.737 -4.510 1.00 1.34 H new ATOM 0 HB3 CYS A 3 7.241 0.687 -4.610 1.00 1.34 H new ATOM 28 N LEU A 4 10.550 -1.090 -3.776 1.00 30.53 N ATOM 29 CA LEU A 4 11.872 -1.428 -3.261 1.00 24.42 C ATOM 30 C LEU A 4 12.582 -0.188 -2.726 1.00 71.34 C ATOM 31 O LEU A 4 12.850 0.755 -3.470 1.00 30.35 O ATOM 32 CB LEU A 4 12.717 -2.080 -4.357 1.00 31.40 C ATOM 33 CG LEU A 4 12.139 -3.349 -4.984 1.00 73.42 C ATOM 34 CD1 LEU A 4 12.922 -3.733 -6.230 1.00 74.51 C ATOM 35 CD2 LEU A 4 12.141 -4.491 -3.978 1.00 0.43 C ATOM 0 H LEU A 4 10.559 -0.490 -4.600 1.00 30.53 H new ATOM 0 HA LEU A 4 11.745 -2.134 -2.440 1.00 24.42 H new ATOM 0 HB2 LEU A 4 12.877 -1.348 -5.149 1.00 31.40 H new ATOM 0 HB3 LEU A 4 13.696 -2.318 -3.940 1.00 31.40 H new ATOM 0 HG LEU A 4 11.108 -3.150 -5.275 1.00 73.42 H new ATOM 0 HD11 LEU A 4 12.496 -4.638 -6.663 1.00 74.51 H new ATOM 0 HD12 LEU A 4 12.868 -2.923 -6.958 1.00 74.51 H new ATOM 0 HD13 LEU A 4 13.964 -3.913 -5.964 1.00 74.51 H new ATOM 0 HD21 LEU A 4 11.726 -5.386 -4.442 1.00 0.43 H new ATOM 0 HD22 LEU A 4 13.163 -4.690 -3.656 1.00 0.43 H new ATOM 0 HD23 LEU A 4 11.535 -4.216 -3.114 1.00 0.43 H new ATOM 47 N GLY A 5 12.885 -0.198 -1.432 1.00 24.02 N ATOM 48 CA GLY A 5 13.563 0.930 -0.820 1.00 41.23 C ATOM 49 C GLY A 5 14.992 1.081 -1.305 1.00 35.52 C ATOM 50 O GLY A 5 15.451 0.314 -2.152 1.00 4.33 O ATOM 0 H GLY A 5 12.673 -0.967 -0.796 1.00 24.02 H new ATOM 0 HA2 GLY A 5 13.010 1.844 -1.038 1.00 41.23 H new ATOM 0 HA3 GLY A 5 13.561 0.807 0.263 1.00 41.23 H new ATOM 54 N PHE A 6 15.696 2.072 -0.768 1.00 75.40 N ATOM 55 CA PHE A 6 17.080 2.322 -1.153 1.00 33.23 C ATOM 56 C PHE A 6 17.985 1.181 -0.699 1.00 62.50 C ATOM 57 O PHE A 6 17.912 0.732 0.444 1.00 10.43 O ATOM 58 CB PHE A 6 17.567 3.643 -0.554 1.00 52.11 C ATOM 59 CG PHE A 6 18.983 3.982 -0.923 1.00 54.40 C ATOM 60 CD1 PHE A 6 19.273 4.566 -2.146 1.00 10.44 C ATOM 61 CD2 PHE A 6 20.023 3.718 -0.047 1.00 41.12 C ATOM 62 CE1 PHE A 6 20.575 4.879 -2.488 1.00 21.13 C ATOM 63 CE2 PHE A 6 21.327 4.029 -0.384 1.00 23.24 C ATOM 64 CZ PHE A 6 21.603 4.611 -1.605 1.00 63.12 C ATOM 0 H PHE A 6 15.331 2.715 -0.065 1.00 75.40 H new ATOM 0 HA PHE A 6 17.123 2.386 -2.240 1.00 33.23 H new ATOM 0 HB2 PHE A 6 16.911 4.447 -0.886 1.00 52.11 H new ATOM 0 HB3 PHE A 6 17.485 3.593 0.532 1.00 52.11 H new ATOM 0 HD1 PHE A 6 18.473 4.779 -2.839 1.00 10.44 H new ATOM 0 HD2 PHE A 6 19.813 3.264 0.910 1.00 41.12 H new ATOM 0 HE1 PHE A 6 20.788 5.333 -3.445 1.00 21.13 H new ATOM 0 HE2 PHE A 6 22.129 3.817 0.307 1.00 23.24 H new ATOM 0 HZ PHE A 6 22.621 4.856 -1.869 1.00 63.12 H new ATOM 74 N GLY A 7 18.839 0.714 -1.605 1.00 40.24 N ATOM 75 CA GLY A 7 19.746 -0.371 -1.281 1.00 21.13 C ATOM 76 C GLY A 7 19.140 -1.734 -1.552 1.00 45.12 C ATOM 77 O GLY A 7 19.627 -2.749 -1.054 1.00 4.13 O ATOM 0 H GLY A 7 18.919 1.068 -2.558 1.00 40.24 H new ATOM 0 HA2 GLY A 7 20.661 -0.261 -1.863 1.00 21.13 H new ATOM 0 HA3 GLY A 7 20.027 -0.304 -0.230 1.00 21.13 H new ATOM 81 N LYS A 8 18.074 -1.758 -2.344 1.00 35.34 N ATOM 82 CA LYS A 8 17.399 -3.006 -2.681 1.00 71.10 C ATOM 83 C LYS A 8 17.796 -3.479 -4.076 1.00 31.43 C ATOM 84 O LYS A 8 18.091 -2.670 -4.955 1.00 72.54 O ATOM 85 CB LYS A 8 15.881 -2.826 -2.605 1.00 21.13 C ATOM 86 CG LYS A 8 15.384 -2.431 -1.225 1.00 20.42 C ATOM 87 CD LYS A 8 15.601 -3.545 -0.214 1.00 73.43 C ATOM 88 CE LYS A 8 14.746 -4.762 -0.534 1.00 62.24 C ATOM 89 NZ LYS A 8 15.489 -5.763 -1.349 1.00 24.34 N ATOM 0 H LYS A 8 17.658 -0.927 -2.765 1.00 35.34 H new ATOM 0 HA LYS A 8 17.705 -3.762 -1.958 1.00 71.10 H new ATOM 0 HB2 LYS A 8 15.577 -2.064 -3.323 1.00 21.13 H new ATOM 0 HB3 LYS A 8 15.398 -3.756 -2.904 1.00 21.13 H new ATOM 0 HG2 LYS A 8 15.903 -1.532 -0.894 1.00 20.42 H new ATOM 0 HG3 LYS A 8 14.323 -2.186 -1.276 1.00 20.42 H new ATOM 0 HD2 LYS A 8 16.653 -3.830 -0.205 1.00 73.43 H new ATOM 0 HD3 LYS A 8 15.361 -3.183 0.786 1.00 73.43 H new ATOM 0 HE2 LYS A 8 14.412 -5.225 0.394 1.00 62.24 H new ATOM 0 HE3 LYS A 8 13.852 -4.447 -1.072 1.00 62.24 H new ATOM 0 HZ1 LYS A 8 15.098 -5.785 -2.312 1.00 24.34 H new ATOM 0 HZ2 LYS A 8 16.494 -5.500 -1.390 1.00 24.34 H new ATOM 0 HZ3 LYS A 8 15.394 -6.703 -0.915 1.00 24.34 H new ATOM 103 N SER A 9 17.800 -4.794 -4.271 1.00 34.22 N ATOM 104 CA SER A 9 18.162 -5.375 -5.558 1.00 45.12 C ATOM 105 C SER A 9 16.994 -5.302 -6.536 1.00 14.21 C ATOM 106 O SER A 9 16.016 -6.040 -6.410 1.00 21.03 O ATOM 107 CB SER A 9 18.603 -6.829 -5.380 1.00 34.23 C ATOM 108 OG SER A 9 19.841 -6.907 -4.695 1.00 50.12 O ATOM 0 H SER A 9 17.556 -5.477 -3.554 1.00 34.22 H new ATOM 0 HA SER A 9 18.992 -4.799 -5.967 1.00 45.12 H new ATOM 0 HB2 SER A 9 17.842 -7.378 -4.825 1.00 34.23 H new ATOM 0 HB3 SER A 9 18.693 -7.307 -6.356 1.00 34.23 H new ATOM 0 HG SER A 9 20.100 -7.847 -4.593 1.00 50.12 H new ATOM 114 N CYS A 10 17.102 -4.406 -7.511 1.00 55.23 N ATOM 115 CA CYS A 10 16.055 -4.234 -8.512 1.00 10.24 C ATOM 116 C CYS A 10 16.566 -4.600 -9.902 1.00 41.21 C ATOM 117 O CYS A 10 17.741 -4.919 -10.078 1.00 71.43 O ATOM 118 CB CYS A 10 15.548 -2.790 -8.506 1.00 73.43 C ATOM 119 SG CYS A 10 16.857 -1.541 -8.713 1.00 64.22 S ATOM 0 H CYS A 10 17.904 -3.787 -7.630 1.00 55.23 H new ATOM 0 HA CYS A 10 15.232 -4.902 -8.260 1.00 10.24 H new ATOM 0 HB2 CYS A 10 14.817 -2.670 -9.305 1.00 73.43 H new ATOM 0 HB3 CYS A 10 15.028 -2.603 -7.567 1.00 73.43 H new ATOM 124 N ASN A 11 15.674 -4.550 -10.886 1.00 43.03 N ATOM 125 CA ASN A 11 16.035 -4.876 -12.261 1.00 75.43 C ATOM 126 C ASN A 11 16.062 -3.622 -13.129 1.00 0.31 C ATOM 127 O ASN A 11 15.189 -2.758 -13.042 1.00 42.24 O ATOM 128 CB ASN A 11 15.047 -5.890 -12.842 1.00 71.23 C ATOM 129 CG ASN A 11 15.649 -6.701 -13.974 1.00 52.41 C ATOM 130 OD1 ASN A 11 16.619 -7.434 -13.780 1.00 54.40 O ATOM 131 ND2 ASN A 11 15.075 -6.571 -15.164 1.00 74.45 N ATOM 0 H ASN A 11 14.697 -4.287 -10.757 1.00 43.03 H new ATOM 0 HA ASN A 11 17.034 -5.313 -12.254 1.00 75.43 H new ATOM 0 HB2 ASN A 11 14.716 -6.564 -12.052 1.00 71.23 H new ATOM 0 HB3 ASN A 11 14.163 -5.365 -13.205 1.00 71.23 H new ATOM 0 HD21 ASN A 11 15.436 -7.090 -15.964 1.00 74.45 H new ATOM 0 HD22 ASN A 11 14.273 -5.952 -15.278 1.00 74.45 H new ATOM 138 N PRO A 12 17.088 -3.518 -13.987 1.00 10.13 N ATOM 139 CA PRO A 12 17.254 -2.374 -14.888 1.00 13.42 C ATOM 140 C PRO A 12 16.201 -2.347 -15.991 1.00 21.02 C ATOM 141 O PRO A 12 15.673 -1.289 -16.333 1.00 4.11 O ATOM 142 CB PRO A 12 18.647 -2.590 -15.483 1.00 61.04 C ATOM 143 CG PRO A 12 18.875 -4.059 -15.390 1.00 30.31 C ATOM 144 CD PRO A 12 18.165 -4.510 -14.143 1.00 52.04 C ATOM 0 HA PRO A 12 17.142 -1.424 -14.365 1.00 13.42 H new ATOM 0 HB2 PRO A 12 18.694 -2.247 -16.517 1.00 61.04 H new ATOM 0 HB3 PRO A 12 19.405 -2.036 -14.929 1.00 61.04 H new ATOM 0 HG2 PRO A 12 18.483 -4.571 -16.269 1.00 30.31 H new ATOM 0 HG3 PRO A 12 19.940 -4.286 -15.337 1.00 30.31 H new ATOM 0 HD2 PRO A 12 17.769 -5.520 -14.249 1.00 52.04 H new ATOM 0 HD3 PRO A 12 18.832 -4.518 -13.281 1.00 52.04 H new ATOM 152 N SER A 13 15.900 -3.518 -16.543 1.00 41.25 N ATOM 153 CA SER A 13 14.912 -3.628 -17.611 1.00 4.14 C ATOM 154 C SER A 13 13.512 -3.319 -17.089 1.00 23.41 C ATOM 155 O SER A 13 12.628 -2.926 -17.848 1.00 40.12 O ATOM 156 CB SER A 13 14.944 -5.030 -18.221 1.00 20.52 C ATOM 157 OG SER A 13 14.323 -5.047 -19.495 1.00 3.54 O ATOM 0 H SER A 13 16.325 -4.404 -16.269 1.00 41.25 H new ATOM 0 HA SER A 13 15.162 -2.899 -18.382 1.00 4.14 H new ATOM 0 HB2 SER A 13 15.977 -5.367 -18.312 1.00 20.52 H new ATOM 0 HB3 SER A 13 14.438 -5.730 -17.557 1.00 20.52 H new ATOM 0 HG SER A 13 14.358 -5.954 -19.864 1.00 3.54 H new ATOM 163 N ASN A 14 13.320 -3.501 -15.787 1.00 35.55 N ATOM 164 CA ASN A 14 12.027 -3.244 -15.162 1.00 2.53 C ATOM 165 C ASN A 14 12.203 -2.547 -13.816 1.00 1.31 C ATOM 166 O ASN A 14 11.889 -3.111 -12.768 1.00 2.34 O ATOM 167 CB ASN A 14 11.258 -4.553 -14.974 1.00 53.52 C ATOM 168 CG ASN A 14 9.755 -4.348 -14.994 1.00 2.22 C ATOM 169 OD1 ASN A 14 9.271 -3.217 -14.942 1.00 32.23 O ATOM 170 ND2 ASN A 14 9.010 -5.444 -15.069 1.00 72.31 N ATOM 0 H ASN A 14 14.042 -3.825 -15.144 1.00 35.55 H new ATOM 0 HA ASN A 14 11.458 -2.588 -15.820 1.00 2.53 H new ATOM 0 HB2 ASN A 14 11.537 -5.252 -15.762 1.00 53.52 H new ATOM 0 HB3 ASN A 14 11.547 -5.009 -14.027 1.00 53.52 H new ATOM 0 HD21 ASN A 14 7.993 -5.369 -15.086 1.00 72.31 H new ATOM 0 HD22 ASN A 14 9.455 -6.361 -15.110 1.00 72.31 H new ATOM 177 N ASP A 15 12.706 -1.318 -13.854 1.00 0.33 N ATOM 178 CA ASP A 15 12.922 -0.542 -12.638 1.00 22.44 C ATOM 179 C ASP A 15 11.666 -0.527 -11.772 1.00 60.33 C ATOM 180 O ASP A 15 10.626 -0.012 -12.181 1.00 42.42 O ATOM 181 CB ASP A 15 13.334 0.889 -12.986 1.00 73.13 C ATOM 182 CG ASP A 15 12.271 1.619 -13.784 1.00 62.55 C ATOM 183 OD1 ASP A 15 12.135 1.331 -14.992 1.00 2.30 O ATOM 184 OD2 ASP A 15 11.576 2.477 -13.202 1.00 3.51 O ATOM 0 H ASP A 15 12.972 -0.838 -14.714 1.00 0.33 H new ATOM 0 HA ASP A 15 13.725 -1.015 -12.073 1.00 22.44 H new ATOM 0 HB2 ASP A 15 13.537 1.439 -12.067 1.00 73.13 H new ATOM 0 HB3 ASP A 15 14.263 0.868 -13.557 1.00 73.13 H new ATOM 189 N GLN A 16 11.771 -1.097 -10.576 1.00 52.10 N ATOM 190 CA GLN A 16 10.642 -1.150 -9.654 1.00 62.13 C ATOM 191 C GLN A 16 11.080 -0.795 -8.237 1.00 55.11 C ATOM 192 O GLN A 16 11.237 -1.671 -7.387 1.00 21.34 O ATOM 193 CB GLN A 16 10.008 -2.542 -9.671 1.00 51.12 C ATOM 194 CG GLN A 16 9.546 -2.983 -11.051 1.00 24.53 C ATOM 195 CD GLN A 16 8.097 -3.426 -11.067 1.00 74.31 C ATOM 196 OE1 GLN A 16 7.770 -4.502 -11.570 1.00 14.15 O ATOM 197 NE2 GLN A 16 7.218 -2.597 -10.516 1.00 31.20 N ATOM 0 H GLN A 16 12.625 -1.528 -10.223 1.00 52.10 H new ATOM 0 HA GLN A 16 9.903 -0.418 -9.981 1.00 62.13 H new ATOM 0 HB2 GLN A 16 10.729 -3.265 -9.290 1.00 51.12 H new ATOM 0 HB3 GLN A 16 9.156 -2.553 -8.991 1.00 51.12 H new ATOM 0 HG2 GLN A 16 9.678 -2.161 -11.754 1.00 24.53 H new ATOM 0 HG3 GLN A 16 10.176 -3.802 -11.396 1.00 24.53 H new ATOM 0 HE21 GLN A 16 7.533 -1.716 -10.111 1.00 31.20 H new ATOM 0 HE22 GLN A 16 6.228 -2.842 -10.498 1.00 31.20 H new ATOM 206 N CYS A 17 11.275 0.496 -7.990 1.00 33.05 N ATOM 207 CA CYS A 17 11.695 0.968 -6.676 1.00 12.22 C ATOM 208 C CYS A 17 10.632 1.871 -6.057 1.00 35.25 C ATOM 209 O CYS A 17 9.542 2.034 -6.607 1.00 44.14 O ATOM 210 CB CYS A 17 13.021 1.723 -6.782 1.00 43.13 C ATOM 211 SG CYS A 17 14.437 0.676 -7.250 1.00 1.52 S ATOM 0 H CYS A 17 11.149 1.234 -8.683 1.00 33.05 H new ATOM 0 HA CYS A 17 11.829 0.099 -6.032 1.00 12.22 H new ATOM 0 HB2 CYS A 17 12.915 2.521 -7.516 1.00 43.13 H new ATOM 0 HB3 CYS A 17 13.234 2.197 -5.824 1.00 43.13 H new ATOM 216 N CYS A 18 10.955 2.455 -4.908 1.00 4.11 N ATOM 217 CA CYS A 18 10.030 3.341 -4.212 1.00 51.14 C ATOM 218 C CYS A 18 10.136 4.767 -4.747 1.00 22.54 C ATOM 219 O CYS A 18 11.088 5.486 -4.443 1.00 11.20 O ATOM 220 CB CYS A 18 10.310 3.326 -2.708 1.00 53.23 C ATOM 221 SG CYS A 18 9.972 1.726 -1.905 1.00 43.40 S ATOM 0 H CYS A 18 11.852 2.330 -4.439 1.00 4.11 H new ATOM 0 HA CYS A 18 9.017 2.980 -4.389 1.00 51.14 H new ATOM 0 HB2 CYS A 18 11.354 3.591 -2.541 1.00 53.23 H new ATOM 0 HB3 CYS A 18 9.705 4.096 -2.229 1.00 53.23 H new ATOM 226 N LYS A 19 9.152 5.168 -5.544 1.00 44.41 N ATOM 227 CA LYS A 19 9.132 6.508 -6.120 1.00 65.44 C ATOM 228 C LYS A 19 8.942 7.564 -5.036 1.00 72.43 C ATOM 229 O LYS A 19 9.453 8.678 -5.145 1.00 41.03 O ATOM 230 CB LYS A 19 8.015 6.621 -7.160 1.00 43.31 C ATOM 231 CG LYS A 19 8.069 5.545 -8.231 1.00 3.51 C ATOM 232 CD LYS A 19 9.317 5.675 -9.089 1.00 32.43 C ATOM 233 CE LYS A 19 9.186 4.889 -10.385 1.00 11.23 C ATOM 234 NZ LYS A 19 10.318 5.159 -11.314 1.00 0.14 N ATOM 0 H LYS A 19 8.358 4.584 -5.806 1.00 44.41 H new ATOM 0 HA LYS A 19 10.092 6.682 -6.606 1.00 65.44 H new ATOM 0 HB2 LYS A 19 7.052 6.569 -6.653 1.00 43.31 H new ATOM 0 HB3 LYS A 19 8.072 7.600 -7.637 1.00 43.31 H new ATOM 0 HG2 LYS A 19 8.050 4.562 -7.761 1.00 3.51 H new ATOM 0 HG3 LYS A 19 7.183 5.614 -8.862 1.00 3.51 H new ATOM 0 HD2 LYS A 19 9.496 6.726 -9.316 1.00 32.43 H new ATOM 0 HD3 LYS A 19 10.182 5.317 -8.531 1.00 32.43 H new ATOM 0 HE2 LYS A 19 9.146 3.823 -10.161 1.00 11.23 H new ATOM 0 HE3 LYS A 19 8.246 5.147 -10.873 1.00 11.23 H new ATOM 0 HZ1 LYS A 19 10.192 4.605 -12.185 1.00 0.14 H new ATOM 0 HZ2 LYS A 19 10.341 6.172 -11.548 1.00 0.14 H new ATOM 0 HZ3 LYS A 19 11.213 4.889 -10.858 1.00 0.14 H new ATOM 248 N SER A 20 8.204 7.205 -3.990 1.00 62.03 N ATOM 249 CA SER A 20 7.945 8.123 -2.887 1.00 75.14 C ATOM 250 C SER A 20 9.251 8.615 -2.271 1.00 34.41 C ATOM 251 O SER A 20 9.350 9.760 -1.832 1.00 12.25 O ATOM 252 CB SER A 20 7.088 7.440 -1.819 1.00 2.40 C ATOM 253 OG SER A 20 6.692 8.362 -0.818 1.00 32.21 O ATOM 0 H SER A 20 7.775 6.286 -3.883 1.00 62.03 H new ATOM 0 HA SER A 20 7.404 8.983 -3.281 1.00 75.14 H new ATOM 0 HB2 SER A 20 6.205 7.000 -2.283 1.00 2.40 H new ATOM 0 HB3 SER A 20 7.649 6.624 -1.365 1.00 2.40 H new ATOM 0 HG SER A 20 6.144 7.902 -0.148 1.00 32.21 H new ATOM 259 N SER A 21 10.250 7.739 -2.242 1.00 45.42 N ATOM 260 CA SER A 21 11.550 8.082 -1.676 1.00 61.24 C ATOM 261 C SER A 21 12.526 8.501 -2.772 1.00 11.44 C ATOM 262 O SER A 21 13.741 8.478 -2.578 1.00 2.44 O ATOM 263 CB SER A 21 12.120 6.895 -0.898 1.00 33.45 C ATOM 264 OG SER A 21 11.126 6.293 -0.085 1.00 41.54 O ATOM 0 H SER A 21 10.185 6.787 -2.603 1.00 45.42 H new ATOM 0 HA SER A 21 11.412 8.922 -0.995 1.00 61.24 H new ATOM 0 HB2 SER A 21 12.520 6.158 -1.594 1.00 33.45 H new ATOM 0 HB3 SER A 21 12.950 7.229 -0.276 1.00 33.45 H new ATOM 0 HG SER A 21 11.515 5.536 0.401 1.00 41.54 H new ATOM 270 N SER A 22 11.984 8.885 -3.923 1.00 70.42 N ATOM 271 CA SER A 22 12.806 9.306 -5.052 1.00 15.12 C ATOM 272 C SER A 22 13.872 8.262 -5.368 1.00 32.44 C ATOM 273 O SER A 22 15.068 8.554 -5.350 1.00 63.24 O ATOM 274 CB SER A 22 13.467 10.653 -4.753 1.00 62.24 C ATOM 275 OG SER A 22 13.688 11.388 -5.945 1.00 20.42 O ATOM 0 H SER A 22 10.980 8.913 -4.099 1.00 70.42 H new ATOM 0 HA SER A 22 12.158 9.412 -5.922 1.00 15.12 H new ATOM 0 HB2 SER A 22 12.835 11.230 -4.078 1.00 62.24 H new ATOM 0 HB3 SER A 22 14.415 10.491 -4.241 1.00 62.24 H new ATOM 0 HG SER A 22 14.110 12.245 -5.727 1.00 20.42 H new ATOM 281 N LEU A 23 13.430 7.043 -5.656 1.00 34.54 N ATOM 282 CA LEU A 23 14.345 5.952 -5.976 1.00 13.43 C ATOM 283 C LEU A 23 14.209 5.539 -7.438 1.00 2.32 C ATOM 284 O LEU A 23 13.214 5.851 -8.092 1.00 5.34 O ATOM 285 CB LEU A 23 14.076 4.751 -5.068 1.00 11.35 C ATOM 286 CG LEU A 23 14.376 4.953 -3.582 1.00 32.23 C ATOM 287 CD1 LEU A 23 14.092 3.678 -2.802 1.00 40.22 C ATOM 288 CD2 LEU A 23 15.820 5.391 -3.384 1.00 34.03 C ATOM 0 H LEU A 23 12.443 6.785 -5.675 1.00 34.54 H new ATOM 0 HA LEU A 23 15.363 6.304 -5.810 1.00 13.43 H new ATOM 0 HB2 LEU A 23 13.028 4.470 -5.172 1.00 11.35 H new ATOM 0 HB3 LEU A 23 14.669 3.910 -5.427 1.00 11.35 H new ATOM 0 HG LEU A 23 13.724 5.740 -3.203 1.00 32.23 H new ATOM 0 HD11 LEU A 23 14.311 3.841 -1.747 1.00 40.22 H new ATOM 0 HD12 LEU A 23 13.042 3.407 -2.917 1.00 40.22 H new ATOM 0 HD13 LEU A 23 14.719 2.871 -3.183 1.00 40.22 H new ATOM 0 HD21 LEU A 23 16.016 5.530 -2.321 1.00 34.03 H new ATOM 0 HD22 LEU A 23 16.489 4.627 -3.779 1.00 34.03 H new ATOM 0 HD23 LEU A 23 15.991 6.330 -3.910 1.00 34.03 H new ATOM 300 N ALA A 24 15.216 4.834 -7.944 1.00 34.13 N ATOM 301 CA ALA A 24 15.207 4.374 -9.327 1.00 12.12 C ATOM 302 C ALA A 24 16.255 3.290 -9.552 1.00 23.04 C ATOM 303 O ALA A 24 17.284 3.256 -8.875 1.00 14.50 O ATOM 304 CB ALA A 24 15.442 5.542 -10.273 1.00 13.52 C ATOM 0 H ALA A 24 16.048 4.569 -7.417 1.00 34.13 H new ATOM 0 HA ALA A 24 14.227 3.944 -9.534 1.00 12.12 H new ATOM 0 HB1 ALA A 24 15.433 5.184 -11.302 1.00 13.52 H new ATOM 0 HB2 ALA A 24 14.654 6.283 -10.139 1.00 13.52 H new ATOM 0 HB3 ALA A 24 16.408 5.997 -10.056 1.00 13.52 H new ATOM 310 N CYS A 25 15.989 2.404 -10.505 1.00 54.15 N ATOM 311 CA CYS A 25 16.908 1.317 -10.819 1.00 41.22 C ATOM 312 C CYS A 25 17.815 1.692 -11.988 1.00 1.33 C ATOM 313 O CYS A 25 17.348 1.898 -13.108 1.00 65.31 O ATOM 314 CB CYS A 25 16.130 0.043 -11.152 1.00 72.21 C ATOM 315 SG CYS A 25 17.041 -1.496 -10.808 1.00 23.44 S ATOM 0 H CYS A 25 15.143 2.418 -11.074 1.00 54.15 H new ATOM 0 HA CYS A 25 17.530 1.136 -9.942 1.00 41.22 H new ATOM 0 HB2 CYS A 25 15.201 0.038 -10.582 1.00 72.21 H new ATOM 0 HB3 CYS A 25 15.856 0.063 -12.207 1.00 72.21 H new ATOM 320 N SER A 26 19.114 1.779 -11.717 1.00 54.35 N ATOM 321 CA SER A 26 20.086 2.133 -12.745 1.00 22.12 C ATOM 322 C SER A 26 20.770 0.886 -13.298 1.00 1.14 C ATOM 323 O SER A 26 21.077 -0.049 -12.557 1.00 52.01 O ATOM 324 CB SER A 26 21.133 3.093 -12.177 1.00 41.20 C ATOM 325 OG SER A 26 21.382 4.163 -13.072 1.00 42.30 O ATOM 0 H SER A 26 19.517 1.609 -10.795 1.00 54.35 H new ATOM 0 HA SER A 26 19.554 2.626 -13.559 1.00 22.12 H new ATOM 0 HB2 SER A 26 20.789 3.487 -11.221 1.00 41.20 H new ATOM 0 HB3 SER A 26 22.060 2.553 -11.984 1.00 41.20 H new ATOM 0 HG SER A 26 22.302 4.104 -13.404 1.00 42.30 H new ATOM 331 N THR A 27 21.007 0.879 -14.606 1.00 13.32 N ATOM 332 CA THR A 27 21.653 -0.252 -15.260 1.00 12.52 C ATOM 333 C THR A 27 23.159 -0.237 -15.023 1.00 14.20 C ATOM 334 O THR A 27 23.882 -1.109 -15.505 1.00 2.50 O ATOM 335 CB THR A 27 21.383 -0.253 -16.776 1.00 41.54 C ATOM 336 OG1 THR A 27 20.055 0.216 -17.038 1.00 64.52 O ATOM 337 CG2 THR A 27 21.558 -1.648 -17.356 1.00 71.02 C ATOM 0 H THR A 27 20.761 1.645 -15.234 1.00 13.32 H new ATOM 0 HA THR A 27 21.228 -1.155 -14.822 1.00 12.52 H new ATOM 0 HB THR A 27 22.103 0.413 -17.251 1.00 41.54 H new ATOM 0 HG1 THR A 27 19.892 0.214 -18.004 1.00 64.52 H new ATOM 0 HG21 THR A 27 21.362 -1.624 -18.428 1.00 71.02 H new ATOM 0 HG22 THR A 27 22.578 -1.989 -17.181 1.00 71.02 H new ATOM 0 HG23 THR A 27 20.859 -2.332 -16.875 1.00 71.02 H new ATOM 345 N LYS A 28 23.626 0.759 -14.277 1.00 33.41 N ATOM 346 CA LYS A 28 25.046 0.887 -13.974 1.00 21.45 C ATOM 347 C LYS A 28 25.393 0.160 -12.678 1.00 65.43 C ATOM 348 O LYS A 28 26.340 -0.627 -12.631 1.00 35.22 O ATOM 349 CB LYS A 28 25.434 2.363 -13.862 1.00 72.21 C ATOM 350 CG LYS A 28 26.192 2.886 -15.070 1.00 73.51 C ATOM 351 CD LYS A 28 25.963 4.374 -15.270 1.00 44.42 C ATOM 352 CE LYS A 28 26.878 5.203 -14.381 1.00 33.12 C ATOM 353 NZ LYS A 28 26.859 6.644 -14.755 1.00 52.14 N ATOM 0 H LYS A 28 23.041 1.489 -13.871 1.00 33.41 H new ATOM 0 HA LYS A 28 25.608 0.431 -14.789 1.00 21.45 H new ATOM 0 HB2 LYS A 28 24.531 2.958 -13.725 1.00 72.21 H new ATOM 0 HB3 LYS A 28 26.046 2.502 -12.971 1.00 72.21 H new ATOM 0 HG2 LYS A 28 27.258 2.695 -14.943 1.00 73.51 H new ATOM 0 HG3 LYS A 28 25.875 2.345 -15.962 1.00 73.51 H new ATOM 0 HD2 LYS A 28 26.137 4.633 -16.315 1.00 44.42 H new ATOM 0 HD3 LYS A 28 24.923 4.616 -15.050 1.00 44.42 H new ATOM 0 HE2 LYS A 28 26.570 5.094 -13.341 1.00 33.12 H new ATOM 0 HE3 LYS A 28 27.897 4.823 -14.454 1.00 33.12 H new ATOM 0 HZ1 LYS A 28 27.495 7.174 -14.126 1.00 52.14 H new ATOM 0 HZ2 LYS A 28 27.177 6.751 -15.739 1.00 52.14 H new ATOM 0 HZ3 LYS A 28 25.892 7.014 -14.661 1.00 52.14 H new ATOM 367 N HIS A 29 24.622 0.427 -11.630 1.00 34.14 N ATOM 368 CA HIS A 29 24.847 -0.204 -10.334 1.00 11.11 C ATOM 369 C HIS A 29 23.813 -1.295 -10.074 1.00 14.14 C ATOM 370 O HIS A 29 24.020 -2.175 -9.238 1.00 14.01 O ATOM 371 CB HIS A 29 24.795 0.841 -9.219 1.00 23.34 C ATOM 372 CG HIS A 29 25.956 1.787 -9.230 1.00 23.32 C ATOM 373 ND1 HIS A 29 27.230 1.411 -9.603 1.00 14.22 N ATOM 374 CD2 HIS A 29 26.031 3.100 -8.912 1.00 50.44 C ATOM 375 CE1 HIS A 29 28.038 2.452 -9.513 1.00 15.52 C ATOM 376 NE2 HIS A 29 27.335 3.490 -9.096 1.00 53.44 N ATOM 0 H HIS A 29 23.835 1.076 -11.652 1.00 34.14 H new ATOM 0 HA HIS A 29 25.836 -0.662 -10.347 1.00 11.11 H new ATOM 0 HB2 HIS A 29 23.871 1.412 -9.310 1.00 23.34 H new ATOM 0 HB3 HIS A 29 24.761 0.331 -8.256 1.00 23.34 H new ATOM 0 HD2 HIS A 29 25.217 3.725 -8.576 1.00 50.44 H new ATOM 0 HE1 HIS A 29 29.094 2.454 -9.741 1.00 15.52 H new ATOM 0 HE2 HIS A 29 27.701 4.429 -8.937 1.00 53.44 H new ATOM 384 N LYS A 30 22.698 -1.231 -10.794 1.00 40.30 N ATOM 385 CA LYS A 30 21.631 -2.212 -10.642 1.00 72.53 C ATOM 386 C LYS A 30 21.090 -2.212 -9.216 1.00 55.22 C ATOM 387 O LYS A 30 21.183 -3.213 -8.507 1.00 31.43 O ATOM 388 CB LYS A 30 22.139 -3.609 -11.005 1.00 65.43 C ATOM 389 CG LYS A 30 22.045 -3.925 -12.488 1.00 43.32 C ATOM 390 CD LYS A 30 21.904 -5.418 -12.733 1.00 12.40 C ATOM 391 CE LYS A 30 23.222 -6.145 -12.518 1.00 22.11 C ATOM 392 NZ LYS A 30 23.402 -6.560 -11.099 1.00 73.01 N ATOM 0 H LYS A 30 22.510 -0.509 -11.489 1.00 40.30 H new ATOM 0 HA LYS A 30 20.822 -1.938 -11.319 1.00 72.53 H new ATOM 0 HB2 LYS A 30 23.178 -3.703 -10.687 1.00 65.43 H new ATOM 0 HB3 LYS A 30 21.567 -4.351 -10.447 1.00 65.43 H new ATOM 0 HG2 LYS A 30 21.191 -3.403 -12.919 1.00 43.32 H new ATOM 0 HG3 LYS A 30 22.935 -3.554 -12.997 1.00 43.32 H new ATOM 0 HD2 LYS A 30 21.148 -5.828 -12.063 1.00 12.40 H new ATOM 0 HD3 LYS A 30 21.555 -5.589 -13.751 1.00 12.40 H new ATOM 0 HE2 LYS A 30 23.261 -7.024 -13.161 1.00 22.11 H new ATOM 0 HE3 LYS A 30 24.047 -5.497 -12.814 1.00 22.11 H new ATOM 0 HZ1 LYS A 30 24.058 -7.366 -11.053 1.00 73.01 H new ATOM 0 HZ2 LYS A 30 23.790 -5.766 -10.552 1.00 73.01 H new ATOM 0 HZ3 LYS A 30 22.483 -6.839 -10.700 1.00 73.01 H new ATOM 406 N TRP A 31 20.523 -1.083 -8.804 1.00 62.51 N ATOM 407 CA TRP A 31 19.966 -0.954 -7.463 1.00 35.14 C ATOM 408 C TRP A 31 19.215 0.364 -7.310 1.00 1.31 C ATOM 409 O TRP A 31 19.472 1.324 -8.037 1.00 41.31 O ATOM 410 CB TRP A 31 21.076 -1.047 -6.415 1.00 63.21 C ATOM 411 CG TRP A 31 21.891 0.206 -6.300 1.00 71.42 C ATOM 412 CD1 TRP A 31 22.271 1.033 -7.318 1.00 75.45 C ATOM 413 CD2 TRP A 31 22.428 0.772 -5.100 1.00 35.34 C ATOM 414 NE1 TRP A 31 23.011 2.079 -6.823 1.00 71.12 N ATOM 415 CE2 TRP A 31 23.121 1.942 -5.465 1.00 12.33 C ATOM 416 CE3 TRP A 31 22.388 0.405 -3.752 1.00 2.03 C ATOM 417 CZ2 TRP A 31 23.769 2.745 -4.530 1.00 12.41 C ATOM 418 CZ3 TRP A 31 23.032 1.203 -2.825 1.00 61.13 C ATOM 419 CH2 TRP A 31 23.714 2.362 -3.217 1.00 41.53 C ATOM 0 H TRP A 31 20.437 -0.245 -9.379 1.00 62.51 H new ATOM 0 HA TRP A 31 19.262 -1.772 -7.309 1.00 35.14 H new ATOM 0 HB2 TRP A 31 20.632 -1.274 -5.445 1.00 63.21 H new ATOM 0 HB3 TRP A 31 21.735 -1.878 -6.666 1.00 63.21 H new ATOM 0 HD1 TRP A 31 22.026 0.886 -8.359 1.00 75.45 H new ATOM 0 HE1 TRP A 31 23.413 2.835 -7.377 1.00 71.12 H new ATOM 0 HE3 TRP A 31 21.863 -0.486 -3.440 1.00 2.03 H new ATOM 0 HZ2 TRP A 31 24.296 3.638 -4.830 1.00 12.41 H new ATOM 0 HZ3 TRP A 31 23.009 0.928 -1.781 1.00 61.13 H new ATOM 0 HH2 TRP A 31 24.206 2.965 -2.469 1.00 41.53 H new ATOM 430 N CYS A 32 18.287 0.405 -6.360 1.00 53.21 N ATOM 431 CA CYS A 32 17.498 1.606 -6.112 1.00 3.21 C ATOM 432 C CYS A 32 18.386 2.749 -5.626 1.00 73.41 C ATOM 433 O CYS A 32 18.653 2.877 -4.431 1.00 43.22 O ATOM 434 CB CYS A 32 16.406 1.320 -5.080 1.00 12.03 C ATOM 435 SG CYS A 32 15.269 -0.022 -5.553 1.00 72.22 S ATOM 0 H CYS A 32 18.063 -0.380 -5.749 1.00 53.21 H new ATOM 0 HA CYS A 32 17.032 1.905 -7.051 1.00 3.21 H new ATOM 0 HB2 CYS A 32 16.876 1.065 -4.130 1.00 12.03 H new ATOM 0 HB3 CYS A 32 15.829 2.230 -4.916 1.00 12.03 H new ATOM 440 N LYS A 33 18.839 3.577 -6.561 1.00 63.40 N ATOM 441 CA LYS A 33 19.695 4.710 -6.230 1.00 62.33 C ATOM 442 C LYS A 33 18.889 6.003 -6.177 1.00 12.40 C ATOM 443 O LYS A 33 17.971 6.208 -6.972 1.00 64.54 O ATOM 444 CB LYS A 33 20.822 4.841 -7.257 1.00 63.23 C ATOM 445 CG LYS A 33 20.337 4.840 -8.696 1.00 71.15 C ATOM 446 CD LYS A 33 21.203 5.724 -9.578 1.00 11.54 C ATOM 447 CE LYS A 33 22.578 5.114 -9.800 1.00 1.00 C ATOM 448 NZ LYS A 33 23.207 5.606 -11.057 1.00 74.23 N ATOM 0 H LYS A 33 18.627 3.485 -7.555 1.00 63.40 H new ATOM 0 HA LYS A 33 20.128 4.531 -5.246 1.00 62.33 H new ATOM 0 HB2 LYS A 33 21.369 5.764 -7.068 1.00 63.23 H new ATOM 0 HB3 LYS A 33 21.525 4.020 -7.119 1.00 63.23 H new ATOM 0 HG2 LYS A 33 20.344 3.821 -9.082 1.00 71.15 H new ATOM 0 HG3 LYS A 33 19.305 5.188 -8.733 1.00 71.15 H new ATOM 0 HD2 LYS A 33 20.711 5.874 -10.539 1.00 11.54 H new ATOM 0 HD3 LYS A 33 21.310 6.706 -9.118 1.00 11.54 H new ATOM 0 HE2 LYS A 33 23.222 5.353 -8.954 1.00 1.00 H new ATOM 0 HE3 LYS A 33 22.492 4.028 -9.838 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 24.156 5.193 -11.155 1.00 74.23 H new ATOM 0 HZ2 LYS A 33 22.622 5.326 -11.870 1.00 74.23 H new ATOM 0 HZ3 LYS A 33 23.282 6.643 -11.025 1.00 74.23 H new ATOM 462 N TYR A 34 19.238 6.874 -5.236 1.00 54.14 N ATOM 463 CA TYR A 34 18.545 8.148 -5.079 1.00 63.33 C ATOM 464 C TYR A 34 18.629 8.975 -6.359 1.00 20.34 C ATOM 465 O TYR A 34 19.718 9.256 -6.858 1.00 72.10 O ATOM 466 CB TYR A 34 19.140 8.935 -3.910 1.00 61.43 C ATOM 467 CG TYR A 34 18.618 8.500 -2.560 1.00 21.44 C ATOM 468 CD1 TYR A 34 17.255 8.488 -2.291 1.00 12.32 C ATOM 469 CD2 TYR A 34 19.488 8.101 -1.552 1.00 74.10 C ATOM 470 CE1 TYR A 34 16.773 8.092 -1.058 1.00 1.40 C ATOM 471 CE2 TYR A 34 19.015 7.702 -0.317 1.00 12.01 C ATOM 472 CZ TYR A 34 17.657 7.700 -0.075 1.00 31.34 C ATOM 473 OH TYR A 34 17.182 7.304 1.155 1.00 40.40 O ATOM 0 H TYR A 34 19.996 6.721 -4.571 1.00 54.14 H new ATOM 0 HA TYR A 34 17.496 7.939 -4.871 1.00 63.33 H new ATOM 0 HB2 TYR A 34 20.224 8.825 -3.924 1.00 61.43 H new ATOM 0 HB3 TYR A 34 18.925 9.994 -4.049 1.00 61.43 H new ATOM 0 HD1 TYR A 34 16.560 8.794 -3.059 1.00 12.32 H new ATOM 0 HD2 TYR A 34 20.552 8.103 -1.738 1.00 74.10 H new ATOM 0 HE1 TYR A 34 15.710 8.090 -0.865 1.00 1.40 H new ATOM 0 HE2 TYR A 34 19.705 7.393 0.455 1.00 12.01 H new ATOM 0 HH TYR A 34 17.935 7.058 1.733 1.00 40.40 H new ATOM 483 N GLU A 35 17.470 9.361 -6.883 1.00 10.14 N ATOM 484 CA GLU A 35 17.412 10.156 -8.104 1.00 33.22 C ATOM 485 C GLU A 35 17.570 11.642 -7.794 1.00 64.41 C ATOM 486 O GLU A 35 16.653 12.282 -7.279 1.00 73.30 O ATOM 487 CB GLU A 35 16.088 9.914 -8.833 1.00 45.33 C ATOM 488 CG GLU A 35 16.093 8.670 -9.706 1.00 13.24 C ATOM 489 CD GLU A 35 14.979 8.675 -10.734 1.00 52.34 C ATOM 490 OE1 GLU A 35 13.811 8.878 -10.342 1.00 54.40 O ATOM 491 OE2 GLU A 35 15.275 8.476 -11.931 1.00 54.10 O ATOM 0 H GLU A 35 16.560 9.136 -6.482 1.00 10.14 H new ATOM 0 HA GLU A 35 18.236 9.847 -8.748 1.00 33.22 H new ATOM 0 HB2 GLU A 35 15.288 9.828 -8.097 1.00 45.33 H new ATOM 0 HB3 GLU A 35 15.860 10.781 -9.452 1.00 45.33 H new ATOM 0 HG2 GLU A 35 17.053 8.593 -10.216 1.00 13.24 H new ATOM 0 HG3 GLU A 35 15.996 7.787 -9.074 1.00 13.24 H new ATOM 498 N LEU A 36 18.741 12.184 -8.111 1.00 11.00 N ATOM 499 CA LEU A 36 19.022 13.595 -7.867 1.00 32.53 C ATOM 500 C LEU A 36 18.693 14.436 -9.096 1.00 12.14 C ATOM 501 O LEU A 36 19.563 14.718 -9.919 1.00 23.41 O ATOM 502 CB LEU A 36 20.491 13.783 -7.483 1.00 55.54 C ATOM 503 CG LEU A 36 20.855 13.447 -6.037 1.00 65.22 C ATOM 504 CD1 LEU A 36 21.094 11.953 -5.881 1.00 31.02 C ATOM 505 CD2 LEU A 36 22.083 14.233 -5.600 1.00 14.32 C ATOM 0 H LEU A 36 19.511 11.668 -8.537 1.00 11.00 H new ATOM 0 HA LEU A 36 18.392 13.929 -7.043 1.00 32.53 H new ATOM 0 HB2 LEU A 36 21.100 13.165 -8.143 1.00 55.54 H new ATOM 0 HB3 LEU A 36 20.766 14.820 -7.674 1.00 55.54 H new ATOM 0 HG LEU A 36 20.020 13.730 -5.397 1.00 65.22 H new ATOM 0 HD11 LEU A 36 21.352 11.732 -4.845 1.00 31.02 H new ATOM 0 HD12 LEU A 36 20.189 11.409 -6.154 1.00 31.02 H new ATOM 0 HD13 LEU A 36 21.912 11.645 -6.532 1.00 31.02 H new ATOM 0 HD21 LEU A 36 22.328 13.981 -4.568 1.00 14.32 H new ATOM 0 HD22 LEU A 36 22.925 13.981 -6.245 1.00 14.32 H new ATOM 0 HD23 LEU A 36 21.877 15.301 -5.674 1.00 14.32 H new