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 -110:sc= 0.115 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 176:sc= 0.118 (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 : amide:sc= -1.88 K(o=-1.9,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -126:sc= 0.2 (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= -0.0433 X(o=-0.043,f=-0.14) 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 3.840 -1.267 -2.391 1.00 64.33 N ATOM 9 CA ALA A 2 4.703 -2.356 -2.833 1.00 20.11 C ATOM 10 C ALA A 2 5.805 -1.844 -3.755 1.00 32.44 C ATOM 11 O ALA A 2 5.574 -1.601 -4.939 1.00 60.05 O ATOM 12 CB ALA A 2 3.882 -3.429 -3.533 1.00 42.23 C ATOM 0 HA ALA A 2 5.176 -2.792 -1.953 1.00 20.11 H new ATOM 0 HB1 ALA A 2 4.539 -4.236 -3.858 1.00 42.23 H new ATOM 0 HB2 ALA A 2 3.136 -3.824 -2.843 1.00 42.23 H new ATOM 0 HB3 ALA A 2 3.382 -2.997 -4.400 1.00 42.23 H new ATOM 18 N CYS A 3 7.003 -1.682 -3.204 1.00 30.25 N ATOM 19 CA CYS A 3 8.141 -1.198 -3.975 1.00 61.14 C ATOM 20 C CYS A 3 9.457 -1.629 -3.333 1.00 74.35 C ATOM 21 O CYS A 3 9.467 -2.374 -2.352 1.00 51.41 O ATOM 22 CB CYS A 3 8.093 0.327 -4.092 1.00 24.31 C ATOM 23 SG CYS A 3 7.952 1.190 -2.494 1.00 54.43 S ATOM 0 H CYS A 3 7.211 -1.879 -2.225 1.00 30.25 H new ATOM 0 HA CYS A 3 8.084 -1.634 -4.972 1.00 61.14 H new ATOM 0 HB2 CYS A 3 8.994 0.670 -4.600 1.00 24.31 H new ATOM 0 HB3 CYS A 3 7.247 0.606 -4.720 1.00 24.31 H new ATOM 28 N LEU A 4 10.565 -1.157 -3.894 1.00 15.43 N ATOM 29 CA LEU A 4 11.887 -1.492 -3.377 1.00 34.35 C ATOM 30 C LEU A 4 12.593 -0.251 -2.842 1.00 4.13 C ATOM 31 O LEU A 4 12.896 0.676 -3.592 1.00 72.34 O ATOM 32 CB LEU A 4 12.734 -2.144 -4.471 1.00 52.30 C ATOM 33 CG LEU A 4 12.160 -3.416 -5.096 1.00 50.42 C ATOM 34 CD1 LEU A 4 12.950 -3.805 -6.336 1.00 5.42 C ATOM 35 CD2 LEU A 4 12.157 -4.553 -4.085 1.00 10.42 C ATOM 0 H LEU A 4 10.574 -0.541 -4.707 1.00 15.43 H new ATOM 0 HA LEU A 4 11.761 -2.197 -2.556 1.00 34.35 H new ATOM 0 HB2 LEU A 4 12.892 -1.413 -5.264 1.00 52.30 H new ATOM 0 HB3 LEU A 4 13.713 -2.378 -4.053 1.00 52.30 H new ATOM 0 HG LEU A 4 11.130 -3.219 -5.393 1.00 50.42 H new ATOM 0 HD11 LEU A 4 12.527 -4.712 -6.767 1.00 5.42 H new ATOM 0 HD12 LEU A 4 12.900 -2.998 -7.067 1.00 5.42 H new ATOM 0 HD13 LEU A 4 13.990 -3.984 -6.064 1.00 5.42 H new ATOM 0 HD21 LEU A 4 11.745 -5.450 -4.547 1.00 10.42 H new ATOM 0 HD22 LEU A 4 13.177 -4.750 -3.756 1.00 10.42 H new ATOM 0 HD23 LEU A 4 11.546 -4.275 -3.226 1.00 10.42 H new ATOM 47 N GLY A 5 12.856 -0.241 -1.538 1.00 51.22 N ATOM 48 CA GLY A 5 13.527 0.890 -0.925 1.00 42.54 C ATOM 49 C GLY A 5 14.960 1.039 -1.396 1.00 43.04 C ATOM 50 O GLY A 5 15.424 0.279 -2.247 1.00 30.45 O ATOM 0 H GLY A 5 12.616 -0.996 -0.896 1.00 51.22 H new ATOM 0 HA2 GLY A 5 12.976 1.803 -1.153 1.00 42.54 H new ATOM 0 HA3 GLY A 5 13.514 0.772 0.159 1.00 42.54 H new ATOM 54 N PHE A 6 15.664 2.022 -0.845 1.00 11.13 N ATOM 55 CA PHE A 6 17.052 2.270 -1.215 1.00 63.25 C ATOM 56 C PHE A 6 17.950 1.124 -0.759 1.00 21.33 C ATOM 57 O PHE A 6 17.856 0.661 0.378 1.00 54.55 O ATOM 58 CB PHE A 6 17.538 3.587 -0.606 1.00 72.24 C ATOM 59 CG PHE A 6 18.960 3.921 -0.956 1.00 31.30 C ATOM 60 CD1 PHE A 6 19.268 4.515 -2.169 1.00 12.52 C ATOM 61 CD2 PHE A 6 19.989 3.639 -0.072 1.00 11.23 C ATOM 62 CE1 PHE A 6 20.575 4.824 -2.494 1.00 4.45 C ATOM 63 CE2 PHE A 6 21.298 3.946 -0.391 1.00 2.13 C ATOM 64 CZ PHE A 6 21.592 4.538 -1.604 1.00 10.35 C ATOM 0 H PHE A 6 15.295 2.660 -0.140 1.00 11.13 H new ATOM 0 HA PHE A 6 17.105 2.339 -2.302 1.00 63.25 H new ATOM 0 HB2 PHE A 6 16.890 4.395 -0.944 1.00 72.24 H new ATOM 0 HB3 PHE A 6 17.442 3.534 0.478 1.00 72.24 H new ATOM 0 HD1 PHE A 6 18.477 4.739 -2.869 1.00 12.52 H new ATOM 0 HD2 PHE A 6 19.766 3.174 0.877 1.00 11.23 H new ATOM 0 HE1 PHE A 6 20.801 5.288 -3.442 1.00 4.45 H new ATOM 0 HE2 PHE A 6 22.091 3.723 0.308 1.00 2.13 H new ATOM 0 HZ PHE A 6 22.615 4.777 -1.856 1.00 10.35 H new ATOM 74 N GLY A 7 18.822 0.669 -1.654 1.00 54.22 N ATOM 75 CA GLY A 7 19.723 -0.419 -1.326 1.00 25.23 C ATOM 76 C GLY A 7 19.117 -1.780 -1.607 1.00 11.33 C ATOM 77 O GLY A 7 19.597 -2.797 -1.107 1.00 60.42 O ATOM 0 H GLY A 7 18.920 1.035 -2.601 1.00 54.22 H new ATOM 0 HA2 GLY A 7 20.644 -0.309 -1.899 1.00 25.23 H new ATOM 0 HA3 GLY A 7 19.994 -0.356 -0.272 1.00 25.23 H new ATOM 81 N LYS A 8 18.057 -1.799 -2.408 1.00 11.04 N ATOM 82 CA LYS A 8 17.382 -3.044 -2.755 1.00 23.12 C ATOM 83 C LYS A 8 17.791 -3.515 -4.147 1.00 1.40 C ATOM 84 O LYS A 8 18.124 -2.706 -5.013 1.00 55.41 O ATOM 85 CB LYS A 8 15.864 -2.860 -2.692 1.00 63.33 C ATOM 86 CG LYS A 8 15.355 -2.467 -1.316 1.00 43.45 C ATOM 87 CD LYS A 8 15.540 -3.591 -0.311 1.00 4.42 C ATOM 88 CE LYS A 8 15.315 -3.107 1.113 1.00 14.15 C ATOM 89 NZ LYS A 8 13.894 -2.727 1.352 1.00 65.32 N ATOM 0 H LYS A 8 17.647 -0.966 -2.829 1.00 11.04 H new ATOM 0 HA LYS A 8 17.680 -3.803 -2.032 1.00 23.12 H new ATOM 0 HB2 LYS A 8 15.569 -2.096 -3.411 1.00 63.33 H new ATOM 0 HB3 LYS A 8 15.381 -3.788 -2.997 1.00 63.33 H new ATOM 0 HG2 LYS A 8 15.884 -1.579 -0.971 1.00 43.45 H new ATOM 0 HG3 LYS A 8 14.299 -2.204 -1.379 1.00 43.45 H new ATOM 0 HD2 LYS A 8 14.845 -4.400 -0.536 1.00 4.42 H new ATOM 0 HD3 LYS A 8 16.546 -4.001 -0.403 1.00 4.42 H new ATOM 0 HE2 LYS A 8 15.604 -3.891 1.813 1.00 14.15 H new ATOM 0 HE3 LYS A 8 15.958 -2.250 1.311 1.00 14.15 H new ATOM 0 HZ1 LYS A 8 13.782 -2.403 2.334 1.00 65.32 H new ATOM 0 HZ2 LYS A 8 13.625 -1.961 0.701 1.00 65.32 H new ATOM 0 HZ3 LYS A 8 13.282 -3.552 1.188 1.00 65.32 H new ATOM 103 N SER A 9 17.763 -4.827 -4.355 1.00 72.12 N ATOM 104 CA SER A 9 18.133 -5.405 -5.642 1.00 32.01 C ATOM 105 C SER A 9 16.970 -5.328 -6.626 1.00 71.15 C ATOM 106 O SER A 9 15.992 -6.068 -6.510 1.00 2.42 O ATOM 107 CB SER A 9 18.570 -6.860 -5.464 1.00 62.33 C ATOM 108 OG SER A 9 19.843 -6.938 -4.847 1.00 22.53 O ATOM 0 H SER A 9 17.488 -5.510 -3.649 1.00 72.12 H new ATOM 0 HA SER A 9 18.966 -4.830 -6.045 1.00 32.01 H new ATOM 0 HB2 SER A 9 17.836 -7.392 -4.859 1.00 62.33 H new ATOM 0 HB3 SER A 9 18.602 -7.355 -6.435 1.00 62.33 H new ATOM 0 HG SER A 9 20.099 -7.878 -4.743 1.00 22.53 H new ATOM 114 N CYS A 10 17.083 -4.428 -7.597 1.00 3.41 N ATOM 115 CA CYS A 10 16.043 -4.252 -8.603 1.00 12.41 C ATOM 116 C CYS A 10 16.563 -4.610 -9.992 1.00 42.40 C ATOM 117 O CYS A 10 17.739 -4.928 -10.162 1.00 61.13 O ATOM 118 CB CYS A 10 15.534 -2.809 -8.593 1.00 53.22 C ATOM 119 SG CYS A 10 16.843 -1.557 -8.784 1.00 3.13 S ATOM 0 H CYS A 10 17.886 -3.809 -7.708 1.00 3.41 H new ATOM 0 HA CYS A 10 15.219 -4.923 -8.359 1.00 12.41 H new ATOM 0 HB2 CYS A 10 14.808 -2.686 -9.397 1.00 53.22 H new ATOM 0 HB3 CYS A 10 15.007 -2.628 -7.657 1.00 53.22 H new ATOM 124 N ASN A 11 15.678 -4.554 -10.982 1.00 31.32 N ATOM 125 CA ASN A 11 16.047 -4.873 -12.356 1.00 42.12 C ATOM 126 C ASN A 11 16.080 -3.613 -13.217 1.00 22.45 C ATOM 127 O ASN A 11 15.208 -2.749 -13.129 1.00 50.21 O ATOM 128 CB ASN A 11 15.063 -5.884 -12.949 1.00 45.44 C ATOM 129 CG ASN A 11 15.695 -6.739 -14.031 1.00 22.04 C ATOM 130 OD1 ASN A 11 16.688 -7.427 -13.793 1.00 2.34 O ATOM 131 ND2 ASN A 11 15.120 -6.700 -15.227 1.00 44.21 N ATOM 0 H ASN A 11 14.700 -4.291 -10.858 1.00 31.32 H new ATOM 0 HA ASN A 11 17.045 -5.311 -12.346 1.00 42.12 H new ATOM 0 HB2 ASN A 11 14.685 -6.528 -12.155 1.00 45.44 H new ATOM 0 HB3 ASN A 11 14.206 -5.353 -13.363 1.00 45.44 H new ATOM 0 HD21 ASN A 11 15.500 -7.255 -15.994 1.00 44.21 H new ATOM 0 HD22 ASN A 11 14.298 -6.115 -15.379 1.00 44.21 H new ATOM 138 N PRO A 12 17.110 -3.506 -14.069 1.00 2.10 N ATOM 139 CA PRO A 12 17.281 -2.357 -14.963 1.00 5.33 C ATOM 140 C PRO A 12 16.234 -2.323 -16.070 1.00 41.44 C ATOM 141 O PRO A 12 15.711 -1.261 -16.411 1.00 64.40 O ATOM 142 CB PRO A 12 18.677 -2.571 -15.553 1.00 63.41 C ATOM 143 CG PRO A 12 18.903 -4.041 -15.467 1.00 20.41 C ATOM 144 CD PRO A 12 18.187 -4.498 -14.226 1.00 74.44 C ATOM 0 HA PRO A 12 17.167 -1.410 -14.436 1.00 5.33 H new ATOM 0 HB2 PRO A 12 18.729 -2.222 -16.584 1.00 63.41 H new ATOM 0 HB3 PRO A 12 19.433 -2.021 -14.992 1.00 63.41 H new ATOM 0 HG2 PRO A 12 18.515 -4.548 -16.350 1.00 20.41 H new ATOM 0 HG3 PRO A 12 19.967 -4.270 -15.410 1.00 20.41 H new ATOM 0 HD2 PRO A 12 17.791 -5.507 -14.339 1.00 74.44 H new ATOM 0 HD3 PRO A 12 18.850 -4.511 -13.361 1.00 74.44 H new ATOM 152 N SER A 13 15.932 -3.490 -16.629 1.00 33.32 N ATOM 153 CA SER A 13 14.949 -3.593 -17.701 1.00 35.12 C ATOM 154 C SER A 13 13.543 -3.313 -17.178 1.00 30.24 C ATOM 155 O SER A 13 12.646 -2.954 -17.939 1.00 12.02 O ATOM 156 CB SER A 13 15.001 -4.983 -18.337 1.00 75.35 C ATOM 157 OG SER A 13 14.453 -4.966 -19.644 1.00 60.54 O ATOM 0 H SER A 13 16.354 -4.378 -16.357 1.00 33.32 H new ATOM 0 HA SER A 13 15.192 -2.846 -18.457 1.00 35.12 H new ATOM 0 HB2 SER A 13 16.034 -5.330 -18.377 1.00 75.35 H new ATOM 0 HB3 SER A 13 14.450 -5.691 -17.717 1.00 75.35 H new ATOM 0 HG SER A 13 14.499 -5.866 -20.030 1.00 60.54 H new ATOM 163 N ASN A 14 13.360 -3.481 -15.872 1.00 2.11 N ATOM 164 CA ASN A 14 12.064 -3.247 -15.245 1.00 61.23 C ATOM 165 C ASN A 14 12.228 -2.532 -13.908 1.00 14.13 C ATOM 166 O ASN A 14 11.954 -3.100 -12.851 1.00 32.35 O ATOM 167 CB ASN A 14 11.327 -4.572 -15.041 1.00 72.20 C ATOM 168 CG ASN A 14 9.821 -4.415 -15.126 1.00 51.02 C ATOM 169 OD1 ASN A 14 9.268 -3.546 -14.287 1.00 4.21 O flip ATOM 170 ND2 ASN A 14 9.162 -5.067 -15.937 1.00 65.24 N flip ATOM 0 H ASN A 14 14.093 -3.778 -15.228 1.00 2.11 H new ATOM 0 HA ASN A 14 11.477 -2.611 -15.907 1.00 61.23 H new ATOM 0 HB2 ASN A 14 11.658 -5.288 -15.793 1.00 72.20 H new ATOM 0 HB3 ASN A 14 11.592 -4.986 -14.068 1.00 72.20 H new ATOM 0 HD21 ASN A 14 9.629 -5.724 -16.563 1.00 65.24 H new ATOM 0 HD22 ASN A 14 8.150 -4.950 -15.983 1.00 65.24 H new ATOM 177 N ASP A 15 12.675 -1.282 -13.962 1.00 72.23 N ATOM 178 CA ASP A 15 12.873 -0.488 -12.756 1.00 3.33 C ATOM 179 C ASP A 15 11.630 -0.522 -11.872 1.00 24.01 C ATOM 180 O ASP A 15 10.566 -0.045 -12.264 1.00 72.41 O ATOM 181 CB ASP A 15 13.215 0.958 -13.121 1.00 75.44 C ATOM 182 CG ASP A 15 12.940 1.923 -11.985 1.00 30.31 C ATOM 183 OD1 ASP A 15 13.271 1.587 -10.828 1.00 52.21 O ATOM 184 OD2 ASP A 15 12.395 3.014 -12.252 1.00 60.22 O ATOM 0 H ASP A 15 12.907 -0.797 -14.829 1.00 72.23 H new ATOM 0 HA ASP A 15 13.705 -0.920 -12.199 1.00 3.33 H new ATOM 0 HB2 ASP A 15 14.267 1.020 -13.400 1.00 75.44 H new ATOM 0 HB3 ASP A 15 12.636 1.256 -13.995 1.00 75.44 H new ATOM 189 N GLN A 16 11.774 -1.090 -10.679 1.00 4.32 N ATOM 190 CA GLN A 16 10.662 -1.188 -9.741 1.00 4.53 C ATOM 191 C GLN A 16 11.110 -0.833 -8.327 1.00 23.34 C ATOM 192 O GLN A 16 11.307 -1.713 -7.488 1.00 2.14 O ATOM 193 CB GLN A 16 10.071 -2.598 -9.763 1.00 24.31 C ATOM 194 CG GLN A 16 9.587 -3.033 -11.137 1.00 30.45 C ATOM 195 CD GLN A 16 8.088 -3.256 -11.183 1.00 62.41 C ATOM 196 OE1 GLN A 16 7.308 -2.304 -11.215 1.00 20.25 O ATOM 197 NE2 GLN A 16 7.677 -4.519 -11.188 1.00 41.01 N ATOM 0 H GLN A 16 12.649 -1.489 -10.339 1.00 4.32 H new ATOM 0 HA GLN A 16 9.896 -0.476 -10.049 1.00 4.53 H new ATOM 0 HB2 GLN A 16 10.823 -3.304 -9.412 1.00 24.31 H new ATOM 0 HB3 GLN A 16 9.238 -2.645 -9.062 1.00 24.31 H new ATOM 0 HG2 GLN A 16 9.861 -2.275 -11.871 1.00 30.45 H new ATOM 0 HG3 GLN A 16 10.097 -3.953 -11.423 1.00 30.45 H new ATOM 0 HE21 GLN A 16 8.359 -5.277 -11.161 1.00 41.01 H new ATOM 0 HE22 GLN A 16 6.680 -4.731 -11.219 1.00 41.01 H new ATOM 206 N CYS A 17 11.270 0.460 -8.069 1.00 2.45 N ATOM 207 CA CYS A 17 11.696 0.932 -6.756 1.00 52.04 C ATOM 208 C CYS A 17 10.624 1.812 -6.121 1.00 13.53 C ATOM 209 O CYS A 17 9.528 1.964 -6.662 1.00 31.24 O ATOM 210 CB CYS A 17 13.008 1.710 -6.872 1.00 51.40 C ATOM 211 SG CYS A 17 14.444 0.684 -7.324 1.00 53.32 S ATOM 0 H CYS A 17 11.111 1.201 -8.752 1.00 2.45 H new ATOM 0 HA CYS A 17 11.852 0.063 -6.117 1.00 52.04 H new ATOM 0 HB2 CYS A 17 12.887 2.496 -7.618 1.00 51.40 H new ATOM 0 HB3 CYS A 17 13.212 2.202 -5.921 1.00 51.40 H new ATOM 216 N CYS A 18 10.948 2.391 -4.969 1.00 53.54 N ATOM 217 CA CYS A 18 10.014 3.257 -4.259 1.00 21.23 C ATOM 218 C CYS A 18 10.114 4.694 -4.762 1.00 73.00 C ATOM 219 O CYS A 18 11.038 5.426 -4.407 1.00 21.40 O ATOM 220 CB CYS A 18 10.288 3.212 -2.754 1.00 64.53 C ATOM 221 SG CYS A 18 9.948 1.596 -1.985 1.00 24.32 S ATOM 0 H CYS A 18 11.850 2.276 -4.508 1.00 53.54 H new ATOM 0 HA CYS A 18 9.004 2.894 -4.449 1.00 21.23 H new ATOM 0 HB2 CYS A 18 11.331 3.474 -2.577 1.00 64.53 H new ATOM 0 HB3 CYS A 18 9.681 3.972 -2.262 1.00 64.53 H new ATOM 226 N LYS A 19 9.155 5.092 -5.591 1.00 50.32 N ATOM 227 CA LYS A 19 9.132 6.442 -6.143 1.00 71.42 C ATOM 228 C LYS A 19 8.924 7.476 -5.042 1.00 53.40 C ATOM 229 O LYS A 19 9.442 8.590 -5.118 1.00 52.41 O ATOM 230 CB LYS A 19 8.024 6.567 -7.192 1.00 1.14 C ATOM 231 CG LYS A 19 8.155 5.577 -8.336 1.00 31.00 C ATOM 232 CD LYS A 19 9.433 5.804 -9.127 1.00 35.15 C ATOM 233 CE LYS A 19 9.439 5.001 -10.418 1.00 70.41 C ATOM 234 NZ LYS A 19 10.015 3.641 -10.223 1.00 2.40 N ATOM 0 H LYS A 19 8.383 4.499 -5.896 1.00 50.32 H new ATOM 0 HA LYS A 19 10.095 6.631 -6.617 1.00 71.42 H new ATOM 0 HB2 LYS A 19 7.058 6.423 -6.707 1.00 1.14 H new ATOM 0 HB3 LYS A 19 8.030 7.579 -7.596 1.00 1.14 H new ATOM 0 HG2 LYS A 19 8.146 4.561 -7.942 1.00 31.00 H new ATOM 0 HG3 LYS A 19 7.295 5.670 -8.999 1.00 31.00 H new ATOM 0 HD2 LYS A 19 9.537 6.865 -9.356 1.00 35.15 H new ATOM 0 HD3 LYS A 19 10.293 5.524 -8.519 1.00 35.15 H new ATOM 0 HE2 LYS A 19 8.420 4.913 -10.796 1.00 70.41 H new ATOM 0 HE3 LYS A 19 10.015 5.534 -11.175 1.00 70.41 H new ATOM 0 HZ1 LYS A 19 10.784 3.488 -10.906 1.00 2.40 H new ATOM 0 HZ2 LYS A 19 10.389 3.558 -9.256 1.00 2.40 H new ATOM 0 HZ3 LYS A 19 9.274 2.926 -10.370 1.00 2.40 H new ATOM 248 N SER A 20 8.163 7.100 -4.019 1.00 4.23 N ATOM 249 CA SER A 20 7.885 7.997 -2.903 1.00 22.21 C ATOM 250 C SER A 20 9.181 8.513 -2.285 1.00 10.40 C ATOM 251 O SER A 20 9.258 9.661 -1.847 1.00 3.12 O ATOM 252 CB SER A 20 7.051 7.279 -1.840 1.00 52.12 C ATOM 253 OG SER A 20 7.775 6.207 -1.262 1.00 33.03 O ATOM 0 H SER A 20 7.728 6.181 -3.940 1.00 4.23 H new ATOM 0 HA SER A 20 7.321 8.848 -3.285 1.00 22.21 H new ATOM 0 HB2 SER A 20 6.760 7.986 -1.063 1.00 52.12 H new ATOM 0 HB3 SER A 20 6.132 6.901 -2.288 1.00 52.12 H new ATOM 0 HG SER A 20 7.221 5.766 -0.585 1.00 33.03 H new ATOM 259 N SER A 21 10.197 7.657 -2.254 1.00 31.13 N ATOM 260 CA SER A 21 11.489 8.024 -1.686 1.00 41.04 C ATOM 261 C SER A 21 12.461 8.453 -2.781 1.00 60.04 C ATOM 262 O SER A 21 13.676 8.450 -2.584 1.00 61.13 O ATOM 263 CB SER A 21 12.076 6.851 -0.899 1.00 12.13 C ATOM 264 OG SER A 21 11.480 6.748 0.383 1.00 55.13 O ATOM 0 H SER A 21 10.151 6.704 -2.616 1.00 31.13 H new ATOM 0 HA SER A 21 11.335 8.865 -1.010 1.00 41.04 H new ATOM 0 HB2 SER A 21 11.921 5.924 -1.451 1.00 12.13 H new ATOM 0 HB3 SER A 21 13.153 6.982 -0.793 1.00 12.13 H new ATOM 0 HG SER A 21 11.871 5.990 0.866 1.00 55.13 H new ATOM 270 N SER A 22 11.916 8.822 -3.936 1.00 62.44 N ATOM 271 CA SER A 22 12.734 9.250 -5.065 1.00 70.22 C ATOM 272 C SER A 22 13.814 8.218 -5.376 1.00 74.32 C ATOM 273 O SER A 22 15.008 8.511 -5.306 1.00 30.35 O ATOM 274 CB SER A 22 13.378 10.606 -4.770 1.00 64.40 C ATOM 275 OG SER A 22 13.602 11.335 -5.964 1.00 70.23 O ATOM 0 H SER A 22 10.912 8.833 -4.114 1.00 62.44 H new ATOM 0 HA SER A 22 12.086 9.345 -5.936 1.00 70.22 H new ATOM 0 HB2 SER A 22 12.734 11.181 -4.105 1.00 64.40 H new ATOM 0 HB3 SER A 22 14.323 10.457 -4.248 1.00 64.40 H new ATOM 0 HG SER A 22 14.013 12.198 -5.748 1.00 70.23 H new ATOM 281 N LEU A 23 13.385 7.008 -5.721 1.00 2.52 N ATOM 282 CA LEU A 23 14.314 5.931 -6.043 1.00 61.24 C ATOM 283 C LEU A 23 14.181 5.517 -7.505 1.00 65.05 C ATOM 284 O LEU A 23 13.186 5.824 -8.160 1.00 13.41 O ATOM 285 CB LEU A 23 14.063 4.726 -5.136 1.00 32.45 C ATOM 286 CG LEU A 23 14.360 4.931 -3.650 1.00 32.03 C ATOM 287 CD1 LEU A 23 14.078 3.657 -2.868 1.00 14.41 C ATOM 288 CD2 LEU A 23 15.802 5.373 -3.450 1.00 62.12 C ATOM 0 H LEU A 23 12.400 6.749 -5.785 1.00 2.52 H new ATOM 0 HA LEU A 23 15.327 6.297 -5.878 1.00 61.24 H new ATOM 0 HB2 LEU A 23 13.019 4.430 -5.240 1.00 32.45 H new ATOM 0 HB3 LEU A 23 14.668 3.894 -5.495 1.00 32.45 H new ATOM 0 HG LEU A 23 13.705 5.716 -3.274 1.00 32.03 H new ATOM 0 HD11 LEU A 23 14.295 3.822 -1.813 1.00 14.41 H new ATOM 0 HD12 LEU A 23 13.029 3.383 -2.984 1.00 14.41 H new ATOM 0 HD13 LEU A 23 14.707 2.851 -3.246 1.00 14.41 H new ATOM 0 HD21 LEU A 23 15.995 5.514 -2.387 1.00 62.12 H new ATOM 0 HD22 LEU A 23 16.474 4.610 -3.843 1.00 62.12 H new ATOM 0 HD23 LEU A 23 15.971 6.312 -3.977 1.00 62.12 H new ATOM 300 N ALA A 24 15.191 4.816 -8.011 1.00 3.04 N ATOM 301 CA ALA A 24 15.186 4.356 -9.394 1.00 14.13 C ATOM 302 C ALA A 24 16.238 3.276 -9.617 1.00 62.24 C ATOM 303 O ALA A 24 17.265 3.244 -8.938 1.00 14.32 O ATOM 304 CB ALA A 24 15.417 5.525 -10.340 1.00 1.24 C ATOM 0 H ALA A 24 16.024 4.554 -7.483 1.00 3.04 H new ATOM 0 HA ALA A 24 14.208 3.922 -9.603 1.00 14.13 H new ATOM 0 HB1 ALA A 24 15.411 5.167 -11.369 1.00 1.24 H new ATOM 0 HB2 ALA A 24 14.625 6.262 -10.208 1.00 1.24 H new ATOM 0 HB3 ALA A 24 16.381 5.985 -10.122 1.00 1.24 H new ATOM 310 N CYS A 25 15.977 2.391 -10.574 1.00 22.23 N ATOM 311 CA CYS A 25 16.901 1.307 -10.887 1.00 2.53 C ATOM 312 C CYS A 25 17.810 1.687 -12.053 1.00 15.14 C ATOM 313 O CYS A 25 17.344 1.896 -13.173 1.00 64.10 O ATOM 314 CB CYS A 25 16.128 0.031 -11.223 1.00 30.20 C ATOM 315 SG CYS A 25 17.043 -1.506 -10.877 1.00 2.32 S ATOM 0 H CYS A 25 15.133 2.403 -11.146 1.00 22.23 H new ATOM 0 HA CYS A 25 17.522 1.127 -10.009 1.00 2.53 H new ATOM 0 HB2 CYS A 25 15.197 0.023 -10.656 1.00 30.20 H new ATOM 0 HB3 CYS A 25 15.857 0.050 -12.279 1.00 30.20 H new ATOM 320 N SER A 26 19.108 1.774 -11.780 1.00 54.32 N ATOM 321 CA SER A 26 20.081 2.132 -12.805 1.00 4.00 C ATOM 322 C SER A 26 20.785 0.890 -13.343 1.00 25.15 C ATOM 323 O SER A 26 21.098 -0.036 -12.592 1.00 53.45 O ATOM 324 CB SER A 26 21.112 3.112 -12.240 1.00 34.33 C ATOM 325 OG SER A 26 21.348 4.180 -13.141 1.00 31.43 O ATOM 0 H SER A 26 19.510 1.602 -10.858 1.00 54.32 H new ATOM 0 HA SER A 26 19.547 2.611 -13.626 1.00 4.00 H new ATOM 0 HB2 SER A 26 20.759 3.507 -11.287 1.00 34.33 H new ATOM 0 HB3 SER A 26 22.046 2.587 -12.041 1.00 34.33 H new ATOM 0 HG SER A 26 22.249 4.097 -13.518 1.00 31.43 H new ATOM 331 N THR A 27 21.033 0.876 -14.649 1.00 2.33 N ATOM 332 CA THR A 27 21.699 -0.251 -15.289 1.00 31.13 C ATOM 333 C THR A 27 23.202 -0.217 -15.037 1.00 30.20 C ATOM 334 O THR A 27 23.940 -1.087 -15.501 1.00 33.03 O ATOM 335 CB THR A 27 21.444 -0.265 -16.808 1.00 25.22 C ATOM 336 OG1 THR A 27 20.134 0.239 -17.090 1.00 4.42 O ATOM 337 CG2 THR A 27 21.582 -1.673 -17.367 1.00 22.55 C ATOM 0 H THR A 27 20.782 1.633 -15.284 1.00 2.33 H new ATOM 0 HA THR A 27 21.281 -1.157 -14.850 1.00 31.13 H new ATOM 0 HB THR A 27 22.188 0.373 -17.285 1.00 25.22 H new ATOM 0 HG1 THR A 27 19.981 0.228 -18.058 1.00 4.42 H new ATOM 0 HG21 THR A 27 21.397 -1.658 -18.441 1.00 22.55 H new ATOM 0 HG22 THR A 27 22.590 -2.043 -17.177 1.00 22.55 H new ATOM 0 HG23 THR A 27 20.858 -2.329 -16.884 1.00 22.55 H new ATOM 345 N LYS A 28 23.651 0.792 -14.299 1.00 11.41 N ATOM 346 CA LYS A 28 25.067 0.939 -13.983 1.00 13.51 C ATOM 347 C LYS A 28 25.417 0.197 -12.697 1.00 42.42 C ATOM 348 O LYS A 28 26.376 -0.574 -12.656 1.00 22.04 O ATOM 349 CB LYS A 28 25.428 2.420 -13.845 1.00 3.15 C ATOM 350 CG LYS A 28 26.222 2.965 -15.020 1.00 33.25 C ATOM 351 CD LYS A 28 25.987 4.454 -15.208 1.00 40.23 C ATOM 352 CE LYS A 28 26.953 5.281 -14.373 1.00 72.13 C ATOM 353 NZ LYS A 28 26.806 6.739 -14.637 1.00 12.22 N ATOM 0 H LYS A 28 23.054 1.521 -13.908 1.00 11.41 H new ATOM 0 HA LYS A 28 25.644 0.505 -14.800 1.00 13.51 H new ATOM 0 HB2 LYS A 28 24.512 3.000 -13.736 1.00 3.15 H new ATOM 0 HB3 LYS A 28 26.005 2.561 -12.931 1.00 3.15 H new ATOM 0 HG2 LYS A 28 27.284 2.781 -14.859 1.00 33.25 H new ATOM 0 HG3 LYS A 28 25.940 2.433 -15.929 1.00 33.25 H new ATOM 0 HD2 LYS A 28 26.102 4.711 -16.261 1.00 40.23 H new ATOM 0 HD3 LYS A 28 24.962 4.700 -14.930 1.00 40.23 H new ATOM 0 HE2 LYS A 28 26.779 5.084 -13.315 1.00 72.13 H new ATOM 0 HE3 LYS A 28 27.976 4.974 -14.590 1.00 72.13 H new ATOM 0 HZ1 LYS A 28 27.481 7.268 -14.049 1.00 12.22 H new ATOM 0 HZ2 LYS A 28 26.997 6.931 -15.641 1.00 12.22 H new ATOM 0 HZ3 LYS A 28 25.837 7.038 -14.405 1.00 12.22 H new ATOM 367 N HIS A 29 24.633 0.434 -11.650 1.00 44.20 N ATOM 368 CA HIS A 29 24.860 -0.214 -10.363 1.00 43.02 C ATOM 369 C HIS A 29 23.825 -1.307 -10.115 1.00 50.14 C ATOM 370 O HIS A 29 24.027 -2.191 -9.283 1.00 61.30 O ATOM 371 CB HIS A 29 24.812 0.816 -9.234 1.00 61.11 C ATOM 372 CG HIS A 29 25.977 1.757 -9.232 1.00 10.21 C ATOM 373 ND1 HIS A 29 27.258 1.370 -9.562 1.00 25.41 N ATOM 374 CD2 HIS A 29 26.048 3.077 -8.939 1.00 23.21 C ATOM 375 CE1 HIS A 29 28.068 2.410 -9.470 1.00 60.53 C ATOM 376 NE2 HIS A 29 27.358 3.458 -9.094 1.00 43.24 N ATOM 0 H HIS A 29 23.835 1.070 -11.667 1.00 44.20 H new ATOM 0 HA HIS A 29 25.849 -0.673 -10.384 1.00 43.02 H new ATOM 0 HB2 HIS A 29 23.890 1.392 -9.318 1.00 61.11 H new ATOM 0 HB3 HIS A 29 24.776 0.294 -8.278 1.00 61.11 H new ATOM 0 HD2 HIS A 29 25.227 3.712 -8.639 1.00 23.21 H new ATOM 0 HE1 HIS A 29 29.130 2.404 -9.668 1.00 60.53 H new ATOM 0 HE2 HIS A 29 27.724 4.398 -8.943 1.00 43.24 H new ATOM 384 N LYS A 30 22.715 -1.240 -10.843 1.00 0.54 N ATOM 385 CA LYS A 30 21.647 -2.223 -10.703 1.00 44.30 C ATOM 386 C LYS A 30 21.097 -2.230 -9.280 1.00 63.33 C ATOM 387 O LYS A 30 21.187 -3.236 -8.576 1.00 1.22 O ATOM 388 CB LYS A 30 22.159 -3.617 -11.071 1.00 21.33 C ATOM 389 CG LYS A 30 22.079 -3.923 -12.556 1.00 54.45 C ATOM 390 CD LYS A 30 21.942 -5.414 -12.813 1.00 24.23 C ATOM 391 CE LYS A 30 23.237 -6.152 -12.510 1.00 65.21 C ATOM 392 NZ LYS A 30 23.032 -7.625 -12.436 1.00 62.33 N ATOM 0 H LYS A 30 22.532 -0.515 -11.536 1.00 0.54 H new ATOM 0 HA LYS A 30 20.841 -1.947 -11.383 1.00 44.30 H new ATOM 0 HB2 LYS A 30 23.195 -3.712 -10.745 1.00 21.33 H new ATOM 0 HB3 LYS A 30 21.582 -4.363 -10.524 1.00 21.33 H new ATOM 0 HG2 LYS A 30 21.228 -3.399 -12.991 1.00 54.45 H new ATOM 0 HG3 LYS A 30 22.973 -3.548 -13.054 1.00 54.45 H new ATOM 0 HD2 LYS A 30 21.139 -5.818 -12.197 1.00 24.23 H new ATOM 0 HD3 LYS A 30 21.661 -5.581 -13.853 1.00 24.23 H new ATOM 0 HE2 LYS A 30 23.973 -5.926 -13.282 1.00 65.21 H new ATOM 0 HE3 LYS A 30 23.646 -5.794 -11.565 1.00 65.21 H new ATOM 0 HZ1 LYS A 30 23.938 -8.092 -12.228 1.00 62.33 H new ATOM 0 HZ2 LYS A 30 22.349 -7.843 -11.683 1.00 62.33 H new ATOM 0 HZ3 LYS A 30 22.666 -7.971 -13.346 1.00 62.33 H new ATOM 406 N TRP A 31 20.528 -1.105 -8.866 1.00 15.25 N ATOM 407 CA TRP A 31 19.961 -0.983 -7.527 1.00 24.22 C ATOM 408 C TRP A 31 19.220 0.340 -7.367 1.00 62.43 C ATOM 409 O TRP A 31 19.489 1.304 -8.085 1.00 32.42 O ATOM 410 CB TRP A 31 21.064 -1.095 -6.473 1.00 0.44 C ATOM 411 CG TRP A 31 21.885 0.152 -6.338 1.00 1.12 C ATOM 412 CD1 TRP A 31 22.279 0.987 -7.344 1.00 73.03 C ATOM 413 CD2 TRP A 31 22.414 0.703 -5.127 1.00 23.11 C ATOM 414 NE1 TRP A 31 23.021 2.024 -6.832 1.00 31.30 N ATOM 415 CE2 TRP A 31 23.118 1.873 -5.474 1.00 32.10 C ATOM 416 CE3 TRP A 31 22.361 0.323 -3.783 1.00 72.02 C ATOM 417 CZ2 TRP A 31 23.762 2.663 -4.526 1.00 22.35 C ATOM 418 CZ3 TRP A 31 23.001 1.108 -2.843 1.00 61.31 C ATOM 419 CH2 TRP A 31 23.694 2.267 -3.217 1.00 74.04 C ATOM 0 H TRP A 31 20.446 -0.264 -9.437 1.00 15.25 H new ATOM 0 HA TRP A 31 19.248 -1.795 -7.386 1.00 24.22 H new ATOM 0 HB2 TRP A 31 20.613 -1.331 -5.509 1.00 0.44 H new ATOM 0 HB3 TRP A 31 21.719 -1.927 -6.730 1.00 0.44 H new ATOM 0 HD1 TRP A 31 22.042 0.852 -8.389 1.00 73.03 H new ATOM 0 HE1 TRP A 31 23.433 2.783 -7.375 1.00 31.30 H new ATOM 0 HE3 TRP A 31 21.829 -0.568 -3.484 1.00 72.02 H new ATOM 0 HZ2 TRP A 31 24.296 3.557 -4.813 1.00 22.35 H new ATOM 0 HZ3 TRP A 31 22.966 0.823 -1.802 1.00 61.31 H new ATOM 0 HH2 TRP A 31 24.184 2.859 -2.458 1.00 74.04 H new ATOM 430 N CYS A 32 18.286 0.380 -6.423 1.00 25.53 N ATOM 431 CA CYS A 32 17.506 1.584 -6.169 1.00 12.31 C ATOM 432 C CYS A 32 18.400 2.717 -5.673 1.00 13.30 C ATOM 433 O CYS A 32 18.681 2.824 -4.479 1.00 42.22 O ATOM 434 CB CYS A 32 16.408 1.299 -5.142 1.00 2.11 C ATOM 435 SG CYS A 32 15.255 -0.023 -5.634 1.00 2.34 S ATOM 0 H CYS A 32 18.051 -0.409 -5.821 1.00 25.53 H new ATOM 0 HA CYS A 32 17.045 1.893 -7.107 1.00 12.31 H new ATOM 0 HB2 CYS A 32 16.873 1.027 -4.195 1.00 2.11 H new ATOM 0 HB3 CYS A 32 15.842 2.214 -4.968 1.00 2.11 H new ATOM 440 N LYS A 33 18.843 3.562 -6.598 1.00 62.41 N ATOM 441 CA LYS A 33 19.704 4.688 -6.257 1.00 52.10 C ATOM 442 C LYS A 33 18.903 5.985 -6.195 1.00 3.05 C ATOM 443 O LYS A 33 18.001 6.208 -7.002 1.00 11.32 O ATOM 444 CB LYS A 33 20.833 4.822 -7.281 1.00 40.22 C ATOM 445 CG LYS A 33 20.351 4.818 -8.722 1.00 3.33 C ATOM 446 CD LYS A 33 21.206 5.719 -9.598 1.00 32.22 C ATOM 447 CE LYS A 33 22.626 5.190 -9.723 1.00 23.22 C ATOM 448 NZ LYS A 33 23.273 5.631 -10.990 1.00 31.42 N ATOM 0 H LYS A 33 18.620 3.488 -7.590 1.00 62.41 H new ATOM 0 HA LYS A 33 20.135 4.499 -5.274 1.00 52.10 H new ATOM 0 HB2 LYS A 33 21.377 5.748 -7.091 1.00 40.22 H new ATOM 0 HB3 LYS A 33 21.539 4.003 -7.140 1.00 40.22 H new ATOM 0 HG2 LYS A 33 20.375 3.800 -9.112 1.00 3.33 H new ATOM 0 HG3 LYS A 33 19.313 5.150 -8.761 1.00 3.33 H new ATOM 0 HD2 LYS A 33 20.757 5.797 -10.588 1.00 32.22 H new ATOM 0 HD3 LYS A 33 21.227 6.724 -9.177 1.00 32.22 H new ATOM 0 HE2 LYS A 33 23.218 5.534 -8.874 1.00 23.22 H new ATOM 0 HE3 LYS A 33 22.613 4.101 -9.682 1.00 23.22 H new ATOM 0 HZ1 LYS A 33 24.261 5.307 -11.006 1.00 31.42 H new ATOM 0 HZ2 LYS A 33 22.762 5.226 -11.800 1.00 31.42 H new ATOM 0 HZ3 LYS A 33 23.248 6.669 -11.049 1.00 31.42 H new ATOM 462 N TYR A 34 19.240 6.837 -5.233 1.00 23.03 N ATOM 463 CA TYR A 34 18.552 8.111 -5.065 1.00 10.41 C ATOM 464 C TYR A 34 18.660 8.960 -6.328 1.00 64.43 C ATOM 465 O TYR A 34 19.758 9.237 -6.810 1.00 63.51 O ATOM 466 CB TYR A 34 19.132 8.875 -3.873 1.00 71.01 C ATOM 467 CG TYR A 34 18.538 8.466 -2.544 1.00 73.44 C ATOM 468 CD1 TYR A 34 17.164 8.494 -2.337 1.00 23.12 C ATOM 469 CD2 TYR A 34 19.350 8.049 -1.497 1.00 1.32 C ATOM 470 CE1 TYR A 34 16.617 8.121 -1.124 1.00 43.52 C ATOM 471 CE2 TYR A 34 18.812 7.674 -0.281 1.00 72.42 C ATOM 472 CZ TYR A 34 17.445 7.712 -0.100 1.00 20.23 C ATOM 473 OH TYR A 34 16.904 7.339 1.109 1.00 30.42 O ATOM 0 H TYR A 34 19.986 6.668 -4.558 1.00 23.03 H new ATOM 0 HA TYR A 34 17.499 7.903 -4.878 1.00 10.41 H new ATOM 0 HB2 TYR A 34 20.210 8.720 -3.843 1.00 71.01 H new ATOM 0 HB3 TYR A 34 18.968 9.942 -4.022 1.00 71.01 H new ATOM 0 HD1 TYR A 34 16.513 8.813 -3.138 1.00 23.12 H new ATOM 0 HD2 TYR A 34 20.421 8.017 -1.636 1.00 1.32 H new ATOM 0 HE1 TYR A 34 15.547 8.150 -0.979 1.00 43.52 H new ATOM 0 HE2 TYR A 34 19.458 7.353 0.523 1.00 72.42 H new ATOM 0 HH TYR A 34 17.622 7.077 1.722 1.00 30.42 H new ATOM 483 N GLU A 35 17.512 9.369 -6.859 1.00 3.13 N ATOM 484 CA GLU A 35 17.478 10.186 -8.066 1.00 73.12 C ATOM 485 C GLU A 35 17.627 11.666 -7.726 1.00 51.03 C ATOM 486 O GLU A 35 16.696 12.296 -7.224 1.00 13.44 O ATOM 487 CB GLU A 35 16.170 9.955 -8.827 1.00 44.42 C ATOM 488 CG GLU A 35 16.251 8.834 -9.849 1.00 73.13 C ATOM 489 CD GLU A 35 15.044 8.794 -10.767 1.00 63.41 C ATOM 490 OE1 GLU A 35 14.032 9.451 -10.445 1.00 22.43 O ATOM 491 OE2 GLU A 35 15.112 8.105 -11.807 1.00 12.42 O ATOM 0 H GLU A 35 16.594 9.148 -6.473 1.00 3.13 H new ATOM 0 HA GLU A 35 18.315 9.891 -8.698 1.00 73.12 H new ATOM 0 HB2 GLU A 35 15.379 9.727 -8.112 1.00 44.42 H new ATOM 0 HB3 GLU A 35 15.886 10.877 -9.334 1.00 44.42 H new ATOM 0 HG2 GLU A 35 17.154 8.957 -10.447 1.00 73.13 H new ATOM 0 HG3 GLU A 35 16.340 7.880 -9.330 1.00 73.13 H new ATOM 498 N LEU A 36 18.805 12.215 -8.004 1.00 34.44 N ATOM 499 CA LEU A 36 19.078 13.621 -7.727 1.00 74.23 C ATOM 500 C LEU A 36 18.759 14.486 -8.942 1.00 52.32 C ATOM 501 O LEU A 36 17.931 15.394 -8.870 1.00 73.03 O ATOM 502 CB LEU A 36 20.541 13.807 -7.324 1.00 65.24 C ATOM 503 CG LEU A 36 20.886 13.470 -5.873 1.00 63.43 C ATOM 504 CD1 LEU A 36 21.111 11.974 -5.712 1.00 3.32 C ATOM 505 CD2 LEU A 36 22.114 14.247 -5.422 1.00 40.43 C ATOM 0 H LEU A 36 19.586 11.708 -8.421 1.00 34.44 H new ATOM 0 HA LEU A 36 18.438 13.935 -6.902 1.00 74.23 H new ATOM 0 HB2 LEU A 36 21.158 13.189 -7.976 1.00 65.24 H new ATOM 0 HB3 LEU A 36 20.819 14.844 -7.511 1.00 65.24 H new ATOM 0 HG LEU A 36 20.045 13.761 -5.243 1.00 63.43 H new ATOM 0 HD11 LEU A 36 21.355 11.753 -4.673 1.00 3.32 H new ATOM 0 HD12 LEU A 36 20.205 11.437 -5.994 1.00 3.32 H new ATOM 0 HD13 LEU A 36 21.934 11.659 -6.354 1.00 3.32 H new ATOM 0 HD21 LEU A 36 22.345 13.994 -4.387 1.00 40.43 H new ATOM 0 HD22 LEU A 36 22.962 13.988 -6.056 1.00 40.43 H new ATOM 0 HD23 LEU A 36 21.917 15.316 -5.499 1.00 40.43 H new