USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 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 -120:sc= 0.209 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 177:sc= 0.222 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 46:sc= 0.441 USER MOD Single : A 11 ASN : amide:sc= -2.11! 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= -0.119 K(o=-0.12,f=-2!) USER MOD Single : A 16 GLN : amide:sc=-0.00163 X(o=-0.0016,f=-0.1) 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=-0.00662 X(o=-0.0066,f=-0.13) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 3.995 -1.264 -2.025 1.00 21.24 N ATOM 9 CA ALA A 2 4.780 -2.358 -2.584 1.00 13.01 C ATOM 10 C ALA A 2 5.855 -1.834 -3.530 1.00 22.44 C ATOM 11 O ALA A 2 5.577 -1.511 -4.685 1.00 30.22 O ATOM 12 CB ALA A 2 3.872 -3.343 -3.307 1.00 3.54 C ATOM 0 HA ALA A 2 5.276 -2.874 -1.762 1.00 13.01 H new ATOM 0 HB1 ALA A 2 4.471 -4.155 -3.720 1.00 3.54 H new ATOM 0 HB2 ALA A 2 3.144 -3.750 -2.605 1.00 3.54 H new ATOM 0 HB3 ALA A 2 3.350 -2.831 -4.115 1.00 3.54 H new ATOM 18 N CYS A 3 7.085 -1.752 -3.032 1.00 72.44 N ATOM 19 CA CYS A 3 8.203 -1.267 -3.832 1.00 52.12 C ATOM 20 C CYS A 3 9.535 -1.670 -3.206 1.00 51.12 C ATOM 21 O CYS A 3 9.572 -2.395 -2.211 1.00 11.30 O ATOM 22 CB CYS A 3 8.133 0.255 -3.974 1.00 31.13 C ATOM 23 SG CYS A 3 7.997 1.144 -2.389 1.00 60.52 S ATOM 0 H CYS A 3 7.332 -2.015 -2.078 1.00 72.44 H new ATOM 0 HA CYS A 3 8.134 -1.721 -4.821 1.00 52.12 H new ATOM 0 HB2 CYS A 3 9.024 0.602 -4.498 1.00 31.13 H new ATOM 0 HB3 CYS A 3 7.277 0.512 -4.597 1.00 31.13 H new ATOM 28 N LEU A 4 10.627 -1.195 -3.796 1.00 34.33 N ATOM 29 CA LEU A 4 11.962 -1.505 -3.296 1.00 71.25 C ATOM 30 C LEU A 4 12.646 -0.253 -2.759 1.00 5.41 C ATOM 31 O LEU A 4 12.912 0.690 -3.503 1.00 54.23 O ATOM 32 CB LEU A 4 12.811 -2.128 -4.406 1.00 51.01 C ATOM 33 CG LEU A 4 12.260 -3.408 -5.035 1.00 34.23 C ATOM 34 CD1 LEU A 4 13.034 -3.760 -6.295 1.00 61.42 C ATOM 35 CD2 LEU A 4 12.310 -4.556 -4.037 1.00 71.53 C ATOM 0 H LEU A 4 10.614 -0.594 -4.620 1.00 34.33 H new ATOM 0 HA LEU A 4 11.861 -2.220 -2.479 1.00 71.25 H new ATOM 0 HB2 LEU A 4 12.942 -1.387 -5.195 1.00 51.01 H new ATOM 0 HB3 LEU A 4 13.800 -2.342 -4.002 1.00 51.01 H new ATOM 0 HG LEU A 4 11.219 -3.237 -5.310 1.00 34.23 H new ATOM 0 HD11 LEU A 4 12.627 -4.674 -6.728 1.00 61.42 H new ATOM 0 HD12 LEU A 4 12.946 -2.946 -7.015 1.00 61.42 H new ATOM 0 HD13 LEU A 4 14.084 -3.913 -6.046 1.00 61.42 H new ATOM 0 HD21 LEU A 4 11.914 -5.459 -4.501 1.00 71.53 H new ATOM 0 HD22 LEU A 4 13.342 -4.728 -3.731 1.00 71.53 H new ATOM 0 HD23 LEU A 4 11.710 -4.304 -3.163 1.00 71.53 H new ATOM 47 N GLY A 5 12.932 -0.251 -1.460 1.00 62.43 N ATOM 48 CA GLY A 5 13.586 0.889 -0.846 1.00 14.35 C ATOM 49 C GLY A 5 15.012 1.068 -1.325 1.00 42.45 C ATOM 50 O GLY A 5 15.488 0.317 -2.177 1.00 35.42 O ATOM 0 H GLY A 5 12.722 -1.019 -0.822 1.00 62.43 H new ATOM 0 HA2 GLY A 5 13.016 1.792 -1.066 1.00 14.35 H new ATOM 0 HA3 GLY A 5 13.583 0.766 0.237 1.00 14.35 H new ATOM 54 N PHE A 6 15.697 2.068 -0.780 1.00 22.11 N ATOM 55 CA PHE A 6 17.078 2.345 -1.160 1.00 14.55 C ATOM 56 C PHE A 6 18.003 1.220 -0.706 1.00 2.43 C ATOM 57 O PHE A 6 17.921 0.754 0.430 1.00 72.24 O ATOM 58 CB PHE A 6 17.537 3.674 -0.556 1.00 45.21 C ATOM 59 CG PHE A 6 18.951 4.036 -0.911 1.00 3.30 C ATOM 60 CD1 PHE A 6 19.244 4.628 -2.129 1.00 71.24 C ATOM 61 CD2 PHE A 6 19.988 3.786 -0.026 1.00 74.11 C ATOM 62 CE1 PHE A 6 20.544 4.961 -2.459 1.00 1.24 C ATOM 63 CE2 PHE A 6 21.290 4.118 -0.350 1.00 32.53 C ATOM 64 CZ PHE A 6 21.568 4.707 -1.567 1.00 61.12 C ATOM 0 H PHE A 6 15.319 2.700 -0.074 1.00 22.11 H new ATOM 0 HA PHE A 6 17.124 2.412 -2.247 1.00 14.55 H new ATOM 0 HB2 PHE A 6 16.871 4.468 -0.895 1.00 45.21 H new ATOM 0 HB3 PHE A 6 17.445 3.622 0.529 1.00 45.21 H new ATOM 0 HD1 PHE A 6 18.447 4.832 -2.829 1.00 71.24 H new ATOM 0 HD2 PHE A 6 19.776 3.326 0.928 1.00 74.11 H new ATOM 0 HE1 PHE A 6 20.759 5.419 -3.413 1.00 1.24 H new ATOM 0 HE2 PHE A 6 22.089 3.917 0.348 1.00 32.53 H new ATOM 0 HZ PHE A 6 22.584 4.969 -1.822 1.00 61.12 H new ATOM 74 N GLY A 7 18.885 0.789 -1.603 1.00 34.11 N ATOM 75 CA GLY A 7 19.813 -0.278 -1.277 1.00 73.13 C ATOM 76 C GLY A 7 19.239 -1.652 -1.561 1.00 63.25 C ATOM 77 O GLY A 7 19.744 -2.659 -1.065 1.00 21.25 O ATOM 0 H GLY A 7 18.973 1.160 -2.549 1.00 34.11 H new ATOM 0 HA2 GLY A 7 20.730 -0.145 -1.850 1.00 73.13 H new ATOM 0 HA3 GLY A 7 20.083 -0.211 -0.223 1.00 73.13 H new ATOM 81 N LYS A 8 18.180 -1.695 -2.362 1.00 72.42 N ATOM 82 CA LYS A 8 17.536 -2.956 -2.712 1.00 55.32 C ATOM 83 C LYS A 8 17.940 -3.403 -4.113 1.00 42.12 C ATOM 84 O LYS A 8 18.227 -2.577 -4.980 1.00 22.21 O ATOM 85 CB LYS A 8 16.014 -2.814 -2.630 1.00 71.31 C ATOM 86 CG LYS A 8 15.513 -2.427 -1.250 1.00 34.55 C ATOM 87 CD LYS A 8 15.703 -3.556 -0.251 1.00 30.55 C ATOM 88 CE LYS A 8 14.517 -4.508 -0.252 1.00 74.33 C ATOM 89 NZ LYS A 8 14.738 -5.672 0.650 1.00 60.44 N ATOM 0 H LYS A 8 17.749 -0.871 -2.781 1.00 72.42 H new ATOM 0 HA LYS A 8 17.864 -3.713 -2.000 1.00 55.32 H new ATOM 0 HB2 LYS A 8 15.688 -2.063 -3.349 1.00 71.31 H new ATOM 0 HB3 LYS A 8 15.553 -3.757 -2.923 1.00 71.31 H new ATOM 0 HG2 LYS A 8 16.045 -1.541 -0.904 1.00 34.55 H new ATOM 0 HG3 LYS A 8 14.457 -2.163 -1.306 1.00 34.55 H new ATOM 0 HD2 LYS A 8 16.613 -4.106 -0.491 1.00 30.55 H new ATOM 0 HD3 LYS A 8 15.836 -3.141 0.748 1.00 30.55 H new ATOM 0 HE2 LYS A 8 13.621 -3.972 0.060 1.00 74.33 H new ATOM 0 HE3 LYS A 8 14.338 -4.864 -1.267 1.00 74.33 H new ATOM 0 HZ1 LYS A 8 13.907 -6.297 0.621 1.00 60.44 H new ATOM 0 HZ2 LYS A 8 15.578 -6.199 0.337 1.00 60.44 H new ATOM 0 HZ3 LYS A 8 14.883 -5.335 1.623 1.00 60.44 H new ATOM 103 N SER A 9 17.960 -4.714 -4.328 1.00 74.44 N ATOM 104 CA SER A 9 18.331 -5.271 -5.624 1.00 23.11 C ATOM 105 C SER A 9 17.154 -5.225 -6.593 1.00 50.31 C ATOM 106 O SER A 9 16.199 -5.991 -6.465 1.00 71.45 O ATOM 107 CB SER A 9 18.817 -6.713 -5.463 1.00 4.33 C ATOM 108 OG SER A 9 17.859 -7.501 -4.778 1.00 52.43 O ATOM 0 H SER A 9 17.724 -5.411 -3.622 1.00 74.44 H new ATOM 0 HA SER A 9 19.140 -4.666 -6.033 1.00 23.11 H new ATOM 0 HB2 SER A 9 19.014 -7.145 -6.444 1.00 4.33 H new ATOM 0 HB3 SER A 9 19.759 -6.723 -4.915 1.00 4.33 H new ATOM 0 HG SER A 9 16.969 -7.333 -5.153 1.00 52.43 H new ATOM 114 N CYS A 10 17.229 -4.319 -7.563 1.00 25.42 N ATOM 115 CA CYS A 10 16.171 -4.170 -8.555 1.00 25.53 C ATOM 116 C CYS A 10 16.683 -4.514 -9.951 1.00 34.11 C ATOM 117 O CYS A 10 17.864 -4.801 -10.137 1.00 43.22 O ATOM 118 CB CYS A 10 15.625 -2.742 -8.537 1.00 54.32 C ATOM 119 SG CYS A 10 16.899 -1.455 -8.739 1.00 73.42 S ATOM 0 H CYS A 10 18.012 -3.677 -7.683 1.00 25.42 H new ATOM 0 HA CYS A 10 15.368 -4.862 -8.301 1.00 25.53 H new ATOM 0 HB2 CYS A 10 14.888 -2.636 -9.333 1.00 54.32 H new ATOM 0 HB3 CYS A 10 15.103 -2.576 -7.595 1.00 54.32 H new ATOM 124 N ASN A 11 15.783 -4.482 -10.929 1.00 31.43 N ATOM 125 CA ASN A 11 16.142 -4.791 -12.308 1.00 42.42 C ATOM 126 C ASN A 11 16.138 -3.529 -13.166 1.00 72.13 C ATOM 127 O ASN A 11 15.249 -2.683 -13.066 1.00 2.15 O ATOM 128 CB ASN A 11 15.173 -5.821 -12.891 1.00 61.05 C ATOM 129 CG ASN A 11 15.793 -6.625 -14.018 1.00 41.32 C ATOM 130 OD1 ASN A 11 16.784 -7.329 -13.821 1.00 55.13 O ATOM 131 ND2 ASN A 11 15.211 -6.522 -15.207 1.00 61.44 N ATOM 0 H ASN A 11 14.800 -4.245 -10.792 1.00 31.43 H new ATOM 0 HA ASN A 11 17.149 -5.208 -12.311 1.00 42.42 H new ATOM 0 HB2 ASN A 11 14.848 -6.498 -12.101 1.00 61.05 H new ATOM 0 HB3 ASN A 11 14.283 -5.311 -13.259 1.00 61.05 H new ATOM 0 HD21 ASN A 11 15.584 -7.039 -16.004 1.00 61.44 H new ATOM 0 HD22 ASN A 11 14.391 -5.926 -15.324 1.00 61.44 H new ATOM 138 N PRO A 12 17.154 -3.399 -14.032 1.00 71.01 N ATOM 139 CA PRO A 12 17.290 -2.245 -14.926 1.00 14.13 C ATOM 140 C PRO A 12 16.227 -2.230 -16.019 1.00 61.54 C ATOM 141 O PRO A 12 15.676 -1.180 -16.349 1.00 30.23 O ATOM 142 CB PRO A 12 18.682 -2.430 -15.535 1.00 54.20 C ATOM 143 CG PRO A 12 18.939 -3.895 -15.455 1.00 33.02 C ATOM 144 CD PRO A 12 18.248 -4.369 -14.206 1.00 3.22 C ATOM 0 HA PRO A 12 17.164 -1.301 -14.395 1.00 14.13 H new ATOM 0 HB2 PRO A 12 18.713 -2.078 -16.566 1.00 54.20 H new ATOM 0 HB3 PRO A 12 19.434 -1.866 -14.983 1.00 54.20 H new ATOM 0 HG2 PRO A 12 18.550 -4.408 -16.335 1.00 33.02 H new ATOM 0 HG3 PRO A 12 20.008 -4.102 -15.412 1.00 33.02 H new ATOM 0 HD2 PRO A 12 17.870 -5.385 -14.317 1.00 3.22 H new ATOM 0 HD3 PRO A 12 18.923 -4.372 -13.350 1.00 3.22 H new ATOM 152 N SER A 13 15.944 -3.403 -16.578 1.00 51.45 N ATOM 153 CA SER A 13 14.949 -3.524 -17.638 1.00 2.21 C ATOM 154 C SER A 13 13.547 -3.260 -17.099 1.00 35.03 C ATOM 155 O SER A 13 12.644 -2.882 -17.844 1.00 62.05 O ATOM 156 CB SER A 13 15.012 -4.916 -18.269 1.00 30.24 C ATOM 157 OG SER A 13 14.359 -4.936 -19.526 1.00 72.40 O ATOM 0 H SER A 13 16.389 -4.282 -16.315 1.00 51.45 H new ATOM 0 HA SER A 13 15.173 -2.777 -18.400 1.00 2.21 H new ATOM 0 HB2 SER A 13 16.053 -5.216 -18.391 1.00 30.24 H new ATOM 0 HB3 SER A 13 14.547 -5.642 -17.602 1.00 30.24 H new ATOM 0 HG SER A 13 14.415 -5.836 -19.909 1.00 72.40 H new ATOM 163 N ASN A 14 13.372 -3.463 -15.797 1.00 0.32 N ATOM 164 CA ASN A 14 12.080 -3.248 -15.156 1.00 54.23 C ATOM 165 C ASN A 14 12.249 -2.552 -13.809 1.00 21.30 C ATOM 166 O ASN A 14 11.944 -3.123 -12.762 1.00 12.24 O ATOM 167 CB ASN A 14 11.353 -4.581 -14.967 1.00 11.21 C ATOM 168 CG ASN A 14 9.845 -4.424 -14.981 1.00 75.20 C ATOM 169 OD1 ASN A 14 9.325 -3.336 -15.230 1.00 34.41 O ATOM 170 ND2 ASN A 14 9.134 -5.514 -14.713 1.00 2.42 N ATOM 0 H ASN A 14 14.109 -3.776 -15.165 1.00 0.32 H new ATOM 0 HA ASN A 14 11.484 -2.605 -15.804 1.00 54.23 H new ATOM 0 HB2 ASN A 14 11.651 -5.270 -15.758 1.00 11.21 H new ATOM 0 HB3 ASN A 14 11.660 -5.028 -14.022 1.00 11.21 H new ATOM 0 HD21 ASN A 14 8.115 -5.470 -14.708 1.00 2.42 H new ATOM 0 HD22 ASN A 14 9.607 -6.395 -14.512 1.00 2.42 H new ATOM 177 N ASP A 15 12.737 -1.317 -13.844 1.00 71.23 N ATOM 178 CA ASP A 15 12.946 -0.542 -12.627 1.00 33.54 C ATOM 179 C ASP A 15 11.691 -0.546 -11.759 1.00 23.04 C ATOM 180 O ASP A 15 10.647 -0.031 -12.159 1.00 25.34 O ATOM 181 CB ASP A 15 13.338 0.895 -12.972 1.00 73.02 C ATOM 182 CG ASP A 15 12.264 1.613 -13.766 1.00 0.01 C ATOM 183 OD1 ASP A 15 12.225 1.440 -15.002 1.00 1.31 O ATOM 184 OD2 ASP A 15 11.463 2.348 -13.151 1.00 41.42 O ATOM 0 H ASP A 15 12.995 -0.831 -14.703 1.00 71.23 H new ATOM 0 HA ASP A 15 13.757 -1.006 -12.065 1.00 33.54 H new ATOM 0 HB2 ASP A 15 13.535 1.446 -12.052 1.00 73.02 H new ATOM 0 HB3 ASP A 15 14.266 0.888 -13.544 1.00 73.02 H new ATOM 189 N GLN A 16 11.802 -1.131 -10.570 1.00 51.40 N ATOM 190 CA GLN A 16 10.676 -1.202 -9.647 1.00 34.42 C ATOM 191 C GLN A 16 11.110 -0.843 -8.230 1.00 14.43 C ATOM 192 O GLN A 16 11.283 -1.718 -7.381 1.00 50.10 O ATOM 193 CB GLN A 16 10.063 -2.604 -9.665 1.00 13.21 C ATOM 194 CG GLN A 16 9.556 -3.028 -11.034 1.00 33.54 C ATOM 195 CD GLN A 16 8.127 -3.533 -10.996 1.00 32.41 C ATOM 196 OE1 GLN A 16 7.742 -4.276 -10.092 1.00 64.42 O ATOM 197 NE2 GLN A 16 7.331 -3.132 -11.980 1.00 15.23 N ATOM 0 H GLN A 16 12.659 -1.562 -10.224 1.00 51.40 H new ATOM 0 HA GLN A 16 9.926 -0.480 -9.972 1.00 34.42 H new ATOM 0 HB2 GLN A 16 10.809 -3.322 -9.324 1.00 13.21 H new ATOM 0 HB3 GLN A 16 9.238 -2.640 -8.954 1.00 13.21 H new ATOM 0 HG2 GLN A 16 9.621 -2.183 -11.719 1.00 33.54 H new ATOM 0 HG3 GLN A 16 10.203 -3.810 -11.431 1.00 33.54 H new ATOM 0 HE21 GLN A 16 7.692 -2.516 -12.709 1.00 15.23 H new ATOM 0 HE22 GLN A 16 6.359 -3.440 -12.007 1.00 15.23 H new ATOM 206 N CYS A 17 11.284 0.451 -7.980 1.00 70.21 N ATOM 207 CA CYS A 17 11.699 0.927 -6.666 1.00 54.52 C ATOM 208 C CYS A 17 10.617 1.803 -6.039 1.00 22.52 C ATOM 209 O CYS A 17 9.523 1.945 -6.586 1.00 21.53 O ATOM 210 CB CYS A 17 13.007 1.714 -6.775 1.00 74.41 C ATOM 211 SG CYS A 17 14.448 0.698 -7.233 1.00 4.35 S ATOM 0 H CYS A 17 11.144 1.188 -8.671 1.00 70.21 H new ATOM 0 HA CYS A 17 11.857 0.059 -6.026 1.00 54.52 H new ATOM 0 HB2 CYS A 17 12.883 2.504 -7.515 1.00 74.41 H new ATOM 0 HB3 CYS A 17 13.207 2.200 -5.820 1.00 74.41 H new ATOM 216 N CYS A 18 10.931 2.387 -4.888 1.00 3.52 N ATOM 217 CA CYS A 18 9.988 3.249 -4.185 1.00 22.43 C ATOM 218 C CYS A 18 10.063 4.680 -4.710 1.00 34.54 C ATOM 219 O CYS A 18 11.005 5.414 -4.412 1.00 13.14 O ATOM 220 CB CYS A 18 10.271 3.230 -2.681 1.00 63.23 C ATOM 221 SG CYS A 18 9.982 1.614 -1.890 1.00 40.53 S ATOM 0 H CYS A 18 11.832 2.279 -4.422 1.00 3.52 H new ATOM 0 HA CYS A 18 8.983 2.868 -4.364 1.00 22.43 H new ATOM 0 HB2 CYS A 18 11.307 3.524 -2.513 1.00 63.23 H new ATOM 0 HB3 CYS A 18 9.644 3.978 -2.195 1.00 63.23 H new ATOM 226 N LYS A 19 9.062 5.069 -5.493 1.00 5.23 N ATOM 227 CA LYS A 19 9.012 6.412 -6.059 1.00 32.11 C ATOM 228 C LYS A 19 8.822 7.457 -4.964 1.00 52.12 C ATOM 229 O LYS A 19 9.338 8.571 -5.060 1.00 34.41 O ATOM 230 CB LYS A 19 7.876 6.515 -7.080 1.00 22.24 C ATOM 231 CG LYS A 19 7.887 5.404 -8.115 1.00 71.23 C ATOM 232 CD LYS A 19 9.098 5.503 -9.027 1.00 25.01 C ATOM 233 CE LYS A 19 8.926 4.654 -10.277 1.00 40.44 C ATOM 234 NZ LYS A 19 8.233 5.401 -11.363 1.00 42.44 N ATOM 0 H LYS A 19 8.275 4.473 -5.750 1.00 5.23 H new ATOM 0 HA LYS A 19 9.961 6.604 -6.560 1.00 32.11 H new ATOM 0 HB2 LYS A 19 6.922 6.500 -6.553 1.00 22.24 H new ATOM 0 HB3 LYS A 19 7.943 7.476 -7.590 1.00 22.24 H new ATOM 0 HG2 LYS A 19 7.887 4.437 -7.612 1.00 71.23 H new ATOM 0 HG3 LYS A 19 6.976 5.452 -8.712 1.00 71.23 H new ATOM 0 HD2 LYS A 19 9.256 6.543 -9.312 1.00 25.01 H new ATOM 0 HD3 LYS A 19 9.989 5.181 -8.487 1.00 25.01 H new ATOM 0 HE2 LYS A 19 9.903 4.324 -10.629 1.00 40.44 H new ATOM 0 HE3 LYS A 19 8.356 3.758 -10.032 1.00 40.44 H new ATOM 0 HZ1 LYS A 19 8.135 4.788 -12.198 1.00 42.44 H new ATOM 0 HZ2 LYS A 19 7.290 5.694 -11.036 1.00 42.44 H new ATOM 0 HZ3 LYS A 19 8.789 6.243 -11.615 1.00 42.44 H new ATOM 248 N SER A 20 8.080 7.090 -3.924 1.00 54.24 N ATOM 249 CA SER A 20 7.820 7.997 -2.813 1.00 10.34 C ATOM 250 C SER A 20 9.126 8.511 -2.214 1.00 40.02 C ATOM 251 O SER A 20 9.218 9.665 -1.796 1.00 5.01 O ATOM 252 CB SER A 20 6.994 7.293 -1.734 1.00 40.14 C ATOM 253 OG SER A 20 5.608 7.386 -2.013 1.00 34.55 O ATOM 0 H SER A 20 7.648 6.171 -3.828 1.00 54.24 H new ATOM 0 HA SER A 20 7.256 8.848 -3.196 1.00 10.34 H new ATOM 0 HB2 SER A 20 7.287 6.245 -1.673 1.00 40.14 H new ATOM 0 HB3 SER A 20 7.203 7.739 -0.762 1.00 40.14 H new ATOM 0 HG SER A 20 5.101 6.927 -1.311 1.00 34.55 H new ATOM 259 N SER A 21 10.134 7.645 -2.177 1.00 74.11 N ATOM 260 CA SER A 21 11.434 8.008 -1.627 1.00 1.33 C ATOM 261 C SER A 21 12.385 8.459 -2.732 1.00 31.15 C ATOM 262 O SER A 21 13.602 8.476 -2.549 1.00 42.04 O ATOM 263 CB SER A 21 12.039 6.825 -0.869 1.00 3.35 C ATOM 264 OG SER A 21 11.586 6.794 0.474 1.00 72.14 O ATOM 0 H SER A 21 10.075 6.687 -2.522 1.00 74.11 H new ATOM 0 HA SER A 21 11.289 8.838 -0.935 1.00 1.33 H new ATOM 0 HB2 SER A 21 11.771 5.894 -1.368 1.00 3.35 H new ATOM 0 HB3 SER A 21 13.127 6.895 -0.888 1.00 3.35 H new ATOM 0 HG SER A 21 11.986 6.028 0.936 1.00 72.14 H new ATOM 270 N SER A 22 11.819 8.823 -3.878 1.00 5.20 N ATOM 271 CA SER A 22 12.616 9.271 -5.015 1.00 33.42 C ATOM 272 C SER A 22 13.707 8.257 -5.346 1.00 51.11 C ATOM 273 O SER A 22 14.894 8.586 -5.358 1.00 12.43 O ATOM 274 CB SER A 22 13.243 10.634 -4.720 1.00 1.41 C ATOM 275 OG SER A 22 12.320 11.683 -4.959 1.00 62.22 O ATOM 0 H SER A 22 10.813 8.817 -4.044 1.00 5.20 H new ATOM 0 HA SER A 22 11.955 9.363 -5.877 1.00 33.42 H new ATOM 0 HB2 SER A 22 13.576 10.668 -3.683 1.00 1.41 H new ATOM 0 HB3 SER A 22 14.126 10.774 -5.343 1.00 1.41 H new ATOM 0 HG SER A 22 12.745 12.544 -4.761 1.00 62.22 H new ATOM 281 N LEU A 23 13.297 7.023 -5.615 1.00 73.41 N ATOM 282 CA LEU A 23 14.238 5.959 -5.947 1.00 62.22 C ATOM 283 C LEU A 23 14.113 5.559 -7.414 1.00 35.43 C ATOM 284 O LEU A 23 13.114 5.861 -8.066 1.00 71.43 O ATOM 285 CB LEU A 23 13.999 4.742 -5.052 1.00 62.52 C ATOM 286 CG LEU A 23 14.291 4.935 -3.564 1.00 13.23 C ATOM 287 CD1 LEU A 23 14.043 3.644 -2.799 1.00 3.21 C ATOM 288 CD2 LEU A 23 15.721 5.413 -3.358 1.00 53.41 C ATOM 0 H LEU A 23 12.319 6.734 -5.610 1.00 73.41 H new ATOM 0 HA LEU A 23 15.247 6.334 -5.777 1.00 62.22 H new ATOM 0 HB2 LEU A 23 12.959 4.435 -5.161 1.00 62.52 H new ATOM 0 HB3 LEU A 23 14.614 3.920 -5.419 1.00 62.52 H new ATOM 0 HG LEU A 23 13.615 5.698 -3.177 1.00 13.23 H new ATOM 0 HD11 LEU A 23 14.256 3.801 -1.742 1.00 3.21 H new ATOM 0 HD12 LEU A 23 13.002 3.344 -2.919 1.00 3.21 H new ATOM 0 HD13 LEU A 23 14.693 2.860 -3.188 1.00 3.21 H new ATOM 0 HD21 LEU A 23 15.911 5.545 -2.293 1.00 53.41 H new ATOM 0 HD22 LEU A 23 16.413 4.674 -3.761 1.00 53.41 H new ATOM 0 HD23 LEU A 23 15.865 6.363 -3.872 1.00 53.41 H new ATOM 300 N ALA A 24 15.132 4.875 -7.925 1.00 15.44 N ATOM 301 CA ALA A 24 15.133 4.430 -9.312 1.00 62.25 C ATOM 302 C ALA A 24 16.199 3.364 -9.546 1.00 11.42 C ATOM 303 O ALA A 24 17.225 3.339 -8.866 1.00 23.01 O ATOM 304 CB ALA A 24 15.352 5.611 -10.246 1.00 1.32 C ATOM 0 H ALA A 24 15.967 4.617 -7.399 1.00 15.44 H new ATOM 0 HA ALA A 24 14.160 3.987 -9.526 1.00 62.25 H new ATOM 0 HB1 ALA A 24 15.350 5.263 -11.279 1.00 1.32 H new ATOM 0 HB2 ALA A 24 14.552 6.338 -10.107 1.00 1.32 H new ATOM 0 HB3 ALA A 24 16.311 6.079 -10.022 1.00 1.32 H new ATOM 310 N CYS A 25 15.949 2.485 -10.510 1.00 51.44 N ATOM 311 CA CYS A 25 16.886 1.416 -10.833 1.00 40.31 C ATOM 312 C CYS A 25 17.778 1.811 -12.006 1.00 63.24 C ATOM 313 O CYS A 25 17.305 1.980 -13.130 1.00 41.21 O ATOM 314 CB CYS A 25 16.129 0.129 -11.164 1.00 71.34 C ATOM 315 SG CYS A 25 17.072 -1.394 -10.834 1.00 62.44 S ATOM 0 H CYS A 25 15.104 2.492 -11.082 1.00 51.44 H new ATOM 0 HA CYS A 25 17.517 1.244 -9.961 1.00 40.31 H new ATOM 0 HB2 CYS A 25 15.206 0.104 -10.585 1.00 71.34 H new ATOM 0 HB3 CYS A 25 15.846 0.147 -12.216 1.00 71.34 H new ATOM 320 N SER A 26 19.072 1.955 -11.737 1.00 12.24 N ATOM 321 CA SER A 26 20.030 2.333 -12.768 1.00 44.25 C ATOM 322 C SER A 26 20.709 1.100 -13.357 1.00 43.21 C ATOM 323 O SER A 26 21.032 0.152 -12.640 1.00 50.14 O ATOM 324 CB SER A 26 21.083 3.283 -12.193 1.00 53.24 C ATOM 325 OG SER A 26 21.390 4.319 -13.110 1.00 62.14 O ATOM 0 H SER A 26 19.481 1.815 -10.813 1.00 12.24 H new ATOM 0 HA SER A 26 19.487 2.843 -13.564 1.00 44.25 H new ATOM 0 HB2 SER A 26 20.718 3.714 -11.261 1.00 53.24 H new ATOM 0 HB3 SER A 26 21.988 2.725 -11.953 1.00 53.24 H new ATOM 0 HG SER A 26 22.343 4.285 -13.335 1.00 62.14 H new ATOM 331 N THR A 27 20.924 1.120 -14.669 1.00 73.10 N ATOM 332 CA THR A 27 21.563 0.005 -15.356 1.00 33.31 C ATOM 333 C THR A 27 23.072 0.019 -15.142 1.00 31.04 C ATOM 334 O THR A 27 23.788 -0.852 -15.636 1.00 21.35 O ATOM 335 CB THR A 27 21.270 0.034 -16.868 1.00 1.11 C ATOM 336 OG1 THR A 27 19.893 0.353 -17.094 1.00 75.02 O ATOM 337 CG2 THR A 27 21.597 -1.306 -17.509 1.00 24.23 C ATOM 0 H THR A 27 20.665 1.897 -15.277 1.00 73.10 H new ATOM 0 HA THR A 27 21.147 -0.908 -14.930 1.00 33.31 H new ATOM 0 HB THR A 27 21.899 0.799 -17.323 1.00 1.11 H new ATOM 0 HG1 THR A 27 19.715 0.371 -18.058 1.00 75.02 H new ATOM 0 HG21 THR A 27 21.382 -1.261 -18.577 1.00 24.23 H new ATOM 0 HG22 THR A 27 22.653 -1.532 -17.361 1.00 24.23 H new ATOM 0 HG23 THR A 27 20.991 -2.087 -17.049 1.00 24.23 H new ATOM 345 N LYS A 28 23.550 1.013 -14.401 1.00 43.35 N ATOM 346 CA LYS A 28 24.975 1.141 -14.119 1.00 61.22 C ATOM 347 C LYS A 28 25.336 0.440 -12.813 1.00 52.22 C ATOM 348 O LYS A 28 26.279 -0.350 -12.761 1.00 35.40 O ATOM 349 CB LYS A 28 25.371 2.617 -14.045 1.00 1.13 C ATOM 350 CG LYS A 28 26.873 2.844 -14.035 1.00 51.31 C ATOM 351 CD LYS A 28 27.454 2.792 -15.438 1.00 53.22 C ATOM 352 CE LYS A 28 28.820 2.124 -15.451 1.00 41.14 C ATOM 353 NZ LYS A 28 29.925 3.122 -15.469 1.00 63.12 N ATOM 0 H LYS A 28 22.971 1.742 -13.985 1.00 43.35 H new ATOM 0 HA LYS A 28 25.525 0.665 -14.931 1.00 61.22 H new ATOM 0 HB2 LYS A 28 24.938 3.144 -14.895 1.00 1.13 H new ATOM 0 HB3 LYS A 28 24.940 3.056 -13.145 1.00 1.13 H new ATOM 0 HG2 LYS A 28 27.093 3.812 -13.585 1.00 51.31 H new ATOM 0 HG3 LYS A 28 27.352 2.088 -13.413 1.00 51.31 H new ATOM 0 HD2 LYS A 28 26.775 2.247 -16.094 1.00 53.22 H new ATOM 0 HD3 LYS A 28 27.539 3.803 -15.836 1.00 53.22 H new ATOM 0 HE2 LYS A 28 28.921 1.486 -14.573 1.00 41.14 H new ATOM 0 HE3 LYS A 28 28.900 1.478 -16.325 1.00 41.14 H new ATOM 0 HZ1 LYS A 28 30.840 2.627 -15.477 1.00 63.12 H new ATOM 0 HZ2 LYS A 28 29.844 3.714 -16.320 1.00 63.12 H new ATOM 0 HZ3 LYS A 28 29.864 3.723 -14.622 1.00 63.12 H new ATOM 367 N HIS A 29 24.579 0.734 -11.761 1.00 2.25 N ATOM 368 CA HIS A 29 24.818 0.130 -10.455 1.00 4.45 C ATOM 369 C HIS A 29 23.826 -0.997 -10.187 1.00 60.33 C ATOM 370 O HIS A 29 24.077 -1.877 -9.364 1.00 33.25 O ATOM 371 CB HIS A 29 24.716 1.187 -9.354 1.00 70.02 C ATOM 372 CG HIS A 29 25.770 2.248 -9.442 1.00 71.52 C ATOM 373 ND1 HIS A 29 27.046 2.004 -9.903 1.00 63.43 N ATOM 374 CD2 HIS A 29 25.730 3.563 -9.126 1.00 45.14 C ATOM 375 CE1 HIS A 29 27.747 3.123 -9.866 1.00 30.13 C ATOM 376 NE2 HIS A 29 26.971 4.085 -9.398 1.00 64.45 N ATOM 0 H HIS A 29 23.795 1.386 -11.787 1.00 2.25 H new ATOM 0 HA HIS A 29 25.825 -0.288 -10.455 1.00 4.45 H new ATOM 0 HB2 HIS A 29 23.734 1.657 -9.403 1.00 70.02 H new ATOM 0 HB3 HIS A 29 24.786 0.696 -8.383 1.00 70.02 H new ATOM 0 HD2 HIS A 29 24.880 4.102 -8.733 1.00 45.14 H new ATOM 0 HE1 HIS A 29 28.778 3.233 -10.167 1.00 30.13 H new ATOM 0 HE2 HIS A 29 27.249 5.057 -9.261 1.00 64.45 H new ATOM 384 N LYS A 30 22.698 -0.964 -10.888 1.00 72.55 N ATOM 385 CA LYS A 30 21.667 -1.983 -10.728 1.00 70.13 C ATOM 386 C LYS A 30 21.148 -2.011 -9.294 1.00 54.24 C ATOM 387 O LYS A 30 21.286 -3.013 -8.594 1.00 21.43 O ATOM 388 CB LYS A 30 22.217 -3.359 -11.109 1.00 64.33 C ATOM 389 CG LYS A 30 22.114 -3.666 -12.593 1.00 72.23 C ATOM 390 CD LYS A 30 22.015 -5.161 -12.848 1.00 44.00 C ATOM 391 CE LYS A 30 23.298 -5.879 -12.456 1.00 13.21 C ATOM 392 NZ LYS A 30 23.188 -7.352 -12.644 1.00 24.01 N ATOM 0 H LYS A 30 22.474 -0.242 -11.573 1.00 72.55 H new ATOM 0 HA LYS A 30 20.839 -1.733 -11.391 1.00 70.13 H new ATOM 0 HB2 LYS A 30 23.262 -3.420 -10.806 1.00 64.33 H new ATOM 0 HB3 LYS A 30 21.678 -4.124 -10.550 1.00 64.33 H new ATOM 0 HG2 LYS A 30 21.239 -3.166 -13.009 1.00 72.23 H new ATOM 0 HG3 LYS A 30 22.986 -3.265 -13.110 1.00 72.23 H new ATOM 0 HD2 LYS A 30 21.179 -5.573 -12.283 1.00 44.00 H new ATOM 0 HD3 LYS A 30 21.805 -5.338 -13.903 1.00 44.00 H new ATOM 0 HE2 LYS A 30 24.125 -5.497 -13.054 1.00 13.21 H new ATOM 0 HE3 LYS A 30 23.532 -5.662 -11.414 1.00 13.21 H new ATOM 0 HZ1 LYS A 30 24.082 -7.805 -12.366 1.00 24.01 H new ATOM 0 HZ2 LYS A 30 22.415 -7.721 -12.054 1.00 24.01 H new ATOM 0 HZ3 LYS A 30 22.990 -7.561 -13.643 1.00 24.01 H new ATOM 406 N TRP A 31 20.549 -0.906 -8.866 1.00 0.44 N ATOM 407 CA TRP A 31 20.008 -0.805 -7.515 1.00 55.31 C ATOM 408 C TRP A 31 19.233 0.496 -7.335 1.00 4.42 C ATOM 409 O TRP A 31 19.470 1.474 -8.045 1.00 13.54 O ATOM 410 CB TRP A 31 21.134 -0.889 -6.484 1.00 63.21 C ATOM 411 CG TRP A 31 21.903 0.389 -6.338 1.00 51.21 C ATOM 412 CD1 TRP A 31 22.270 1.244 -7.338 1.00 75.23 C ATOM 413 CD2 TRP A 31 22.400 0.956 -5.121 1.00 65.30 C ATOM 414 NE1 TRP A 31 22.965 2.308 -6.816 1.00 61.42 N ATOM 415 CE2 TRP A 31 23.058 2.155 -5.458 1.00 62.11 C ATOM 416 CE3 TRP A 31 22.353 0.568 -3.779 1.00 53.04 C ATOM 417 CZ2 TRP A 31 23.663 2.966 -4.502 1.00 0.04 C ATOM 418 CZ3 TRP A 31 22.954 1.374 -2.831 1.00 73.03 C ATOM 419 CH2 TRP A 31 23.601 2.562 -3.196 1.00 1.13 C ATOM 0 H TRP A 31 20.425 -0.068 -9.434 1.00 0.44 H new ATOM 0 HA TRP A 31 19.323 -1.639 -7.362 1.00 55.31 H new ATOM 0 HB2 TRP A 31 20.712 -1.163 -5.517 1.00 63.21 H new ATOM 0 HB3 TRP A 31 21.820 -1.687 -6.770 1.00 63.21 H new ATOM 0 HD1 TRP A 31 22.047 1.104 -8.385 1.00 75.23 H new ATOM 0 HE1 TRP A 31 23.349 3.086 -7.353 1.00 61.42 H new ATOM 0 HE3 TRP A 31 21.856 -0.346 -3.488 1.00 53.04 H new ATOM 0 HZ2 TRP A 31 24.163 3.881 -4.781 1.00 0.04 H new ATOM 0 HZ3 TRP A 31 22.925 1.083 -1.791 1.00 73.03 H new ATOM 0 HH2 TRP A 31 24.060 3.171 -2.431 1.00 1.13 H new ATOM 430 N CYS A 32 18.308 0.502 -6.381 1.00 71.03 N ATOM 431 CA CYS A 32 17.498 1.683 -6.108 1.00 4.14 C ATOM 432 C CYS A 32 18.368 2.836 -5.615 1.00 12.32 C ATOM 433 O CYS A 32 18.659 2.944 -4.423 1.00 42.14 O ATOM 434 CB CYS A 32 16.423 1.360 -5.068 1.00 50.43 C ATOM 435 SG CYS A 32 15.297 0.014 -5.557 1.00 11.42 S ATOM 0 H CYS A 32 18.101 -0.298 -5.784 1.00 71.03 H new ATOM 0 HA CYS A 32 17.016 1.986 -7.037 1.00 4.14 H new ATOM 0 HB2 CYS A 32 16.909 1.090 -4.130 1.00 50.43 H new ATOM 0 HB3 CYS A 32 15.836 2.258 -4.876 1.00 50.43 H new ATOM 440 N LYS A 33 18.779 3.697 -6.540 1.00 22.12 N ATOM 441 CA LYS A 33 19.614 4.844 -6.201 1.00 71.55 C ATOM 442 C LYS A 33 18.780 6.118 -6.119 1.00 10.02 C ATOM 443 O LYS A 33 17.888 6.342 -6.937 1.00 74.40 O ATOM 444 CB LYS A 33 20.725 5.015 -7.239 1.00 45.13 C ATOM 445 CG LYS A 33 20.225 5.006 -8.673 1.00 43.24 C ATOM 446 CD LYS A 33 21.059 5.916 -9.560 1.00 71.44 C ATOM 447 CE LYS A 33 22.495 5.426 -9.667 1.00 41.22 C ATOM 448 NZ LYS A 33 23.131 5.847 -10.946 1.00 72.35 N ATOM 0 H LYS A 33 18.547 3.622 -7.531 1.00 22.12 H new ATOM 0 HA LYS A 33 20.062 4.661 -5.224 1.00 71.55 H new ATOM 0 HB2 LYS A 33 21.245 5.954 -7.050 1.00 45.13 H new ATOM 0 HB3 LYS A 33 21.455 4.215 -7.113 1.00 45.13 H new ATOM 0 HG2 LYS A 33 20.255 3.989 -9.063 1.00 43.24 H new ATOM 0 HG3 LYS A 33 19.184 5.327 -8.698 1.00 43.24 H new ATOM 0 HD2 LYS A 33 20.615 5.964 -10.554 1.00 71.44 H new ATOM 0 HD3 LYS A 33 21.048 6.929 -9.157 1.00 71.44 H new ATOM 0 HE2 LYS A 33 23.074 5.813 -8.829 1.00 41.22 H new ATOM 0 HE3 LYS A 33 22.514 4.339 -9.593 1.00 41.22 H new ATOM 0 HZ1 LYS A 33 24.124 5.537 -10.958 1.00 72.35 H new ATOM 0 HZ2 LYS A 33 22.624 5.415 -11.745 1.00 72.35 H new ATOM 0 HZ3 LYS A 33 23.090 6.883 -11.029 1.00 72.35 H new ATOM 462 N TYR A 34 19.077 6.951 -5.127 1.00 62.44 N ATOM 463 CA TYR A 34 18.354 8.202 -4.938 1.00 0.42 C ATOM 464 C TYR A 34 18.467 9.089 -6.174 1.00 54.21 C ATOM 465 O TYR A 34 19.567 9.403 -6.628 1.00 34.24 O ATOM 466 CB TYR A 34 18.891 8.945 -3.713 1.00 54.20 C ATOM 467 CG TYR A 34 18.307 8.458 -2.406 1.00 1.31 C ATOM 468 CD1 TYR A 34 16.940 8.526 -2.165 1.00 3.44 C ATOM 469 CD2 TYR A 34 19.122 7.931 -1.412 1.00 2.21 C ATOM 470 CE1 TYR A 34 16.403 8.083 -0.972 1.00 14.54 C ATOM 471 CE2 TYR A 34 18.593 7.485 -0.217 1.00 21.55 C ATOM 472 CZ TYR A 34 17.233 7.563 -0.001 1.00 70.10 C ATOM 473 OH TYR A 34 16.702 7.120 1.189 1.00 43.30 O ATOM 0 H TYR A 34 19.813 6.782 -4.442 1.00 62.44 H new ATOM 0 HA TYR A 34 17.302 7.964 -4.779 1.00 0.42 H new ATOM 0 HB2 TYR A 34 19.975 8.837 -3.679 1.00 54.20 H new ATOM 0 HB3 TYR A 34 18.680 10.009 -3.822 1.00 54.20 H new ATOM 0 HD1 TYR A 34 16.287 8.932 -2.923 1.00 3.44 H new ATOM 0 HD2 TYR A 34 20.188 7.869 -1.577 1.00 2.21 H new ATOM 0 HE1 TYR A 34 15.338 8.144 -0.800 1.00 14.54 H new ATOM 0 HE2 TYR A 34 19.241 7.077 0.545 1.00 21.55 H new ATOM 0 HH TYR A 34 17.421 6.783 1.763 1.00 43.30 H new ATOM 483 N GLU A 35 17.319 9.490 -6.713 1.00 45.03 N ATOM 484 CA GLU A 35 17.289 10.341 -7.897 1.00 73.32 C ATOM 485 C GLU A 35 17.595 11.791 -7.533 1.00 72.34 C ATOM 486 O GLU A 35 16.756 12.491 -6.965 1.00 33.42 O ATOM 487 CB GLU A 35 15.923 10.252 -8.581 1.00 14.44 C ATOM 488 CG GLU A 35 15.817 9.119 -9.587 1.00 25.53 C ATOM 489 CD GLU A 35 14.387 8.670 -9.812 1.00 72.34 C ATOM 490 OE1 GLU A 35 13.724 8.280 -8.828 1.00 64.24 O ATOM 491 OE2 GLU A 35 13.930 8.709 -10.974 1.00 73.21 O ATOM 0 H GLU A 35 16.400 9.240 -6.349 1.00 45.03 H new ATOM 0 HA GLU A 35 18.056 9.989 -8.586 1.00 73.32 H new ATOM 0 HB2 GLU A 35 15.153 10.124 -7.820 1.00 14.44 H new ATOM 0 HB3 GLU A 35 15.717 11.196 -9.087 1.00 14.44 H new ATOM 0 HG2 GLU A 35 16.247 9.440 -10.536 1.00 25.53 H new ATOM 0 HG3 GLU A 35 16.409 8.273 -9.239 1.00 25.53 H new ATOM 498 N LEU A 36 18.802 12.235 -7.865 1.00 1.25 N ATOM 499 CA LEU A 36 19.221 13.602 -7.573 1.00 32.11 C ATOM 500 C LEU A 36 18.725 14.564 -8.647 1.00 43.35 C ATOM 501 O LEU A 36 19.406 14.801 -9.645 1.00 64.00 O ATOM 502 CB LEU A 36 20.745 13.678 -7.468 1.00 30.24 C ATOM 503 CG LEU A 36 21.343 13.309 -6.110 1.00 22.43 C ATOM 504 CD1 LEU A 36 21.604 11.812 -6.030 1.00 53.41 C ATOM 505 CD2 LEU A 36 22.626 14.089 -5.862 1.00 50.02 C ATOM 0 H LEU A 36 19.508 11.669 -8.336 1.00 1.25 H new ATOM 0 HA LEU A 36 18.783 13.894 -6.619 1.00 32.11 H new ATOM 0 HB2 LEU A 36 21.175 13.019 -8.223 1.00 30.24 H new ATOM 0 HB3 LEU A 36 21.056 14.693 -7.716 1.00 30.24 H new ATOM 0 HG LEU A 36 20.624 13.574 -5.335 1.00 22.43 H new ATOM 0 HD11 LEU A 36 22.030 11.568 -5.057 1.00 53.41 H new ATOM 0 HD12 LEU A 36 20.667 11.272 -6.162 1.00 53.41 H new ATOM 0 HD13 LEU A 36 22.303 11.522 -6.814 1.00 53.41 H new ATOM 0 HD21 LEU A 36 23.037 13.813 -4.891 1.00 50.02 H new ATOM 0 HD22 LEU A 36 23.350 13.856 -6.642 1.00 50.02 H new ATOM 0 HD23 LEU A 36 22.411 15.157 -5.875 1.00 50.02 H new