USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 246 hydrogens (11 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 32 TYR OH : rot 130:sc= -0.0373 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.8!) USER MOD Set 2.1: A 24 THR OG1 : rot 24:sc= 1.18 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.00261 X(o=1.2,f=0.74) USER MOD Set 3.1: A 2 GLN : amide:sc= -8.59! C(o=-8.6!,f=-19!) USER MOD Set 3.2: A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 THR N :NH3+ 161:sc= 0.21 (180deg=0.0195) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0883 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.0551 F(o=-1.3,f=-0.055) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0556 K(o=-0.056,f=-0.88) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.053 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00624 USER MOD Single : A 23 THR OG1 : rot -55:sc= -0.988! USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0723 F(o=-2.7!,f=-0.072) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 162:sc= 0.451 USER MOD Single : A 101 BGC O2 : rot 153:sc= 0.0297 USER MOD Single : A 101 BGC O3 : rot -24:sc= 0.0352 USER MOD Single : A 101 BGC O4 : rot 33:sc= 0.0269 USER MOD Single : A 101 BGC O6 : rot 69:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.121 1.809 9.143 1.00 0.00 N ATOM 2 CA THR A 1 3.472 2.869 8.402 1.00 0.00 C ATOM 3 C THR A 1 3.869 2.762 6.924 1.00 0.00 C ATOM 4 O THR A 1 4.990 2.395 6.611 1.00 0.00 O ATOM 5 CB THR A 1 3.899 4.221 8.987 1.00 0.00 C ATOM 6 OG1 THR A 1 3.785 4.137 10.414 1.00 0.00 O ATOM 7 CG2 THR A 1 2.992 5.343 8.502 1.00 0.00 C ATOM 0 H1 THR A 1 4.130 2.048 10.155 1.00 0.00 H new ATOM 0 H2 THR A 1 3.602 0.919 9.002 1.00 0.00 H new ATOM 0 H3 THR A 1 5.098 1.697 8.805 1.00 0.00 H new ATOM 0 HA THR A 1 2.388 2.782 8.479 1.00 0.00 H new ATOM 0 HB THR A 1 4.919 4.438 8.671 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.054 4.990 10.814 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.320 6.288 8.934 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.039 5.405 7.415 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.966 5.140 8.810 1.00 0.00 H new ATOM 17 N GLN A 2 2.961 3.033 6.036 1.00 0.00 N ATOM 18 CA GLN A 2 3.227 2.939 4.628 1.00 0.00 C ATOM 19 C GLN A 2 3.474 4.327 4.055 1.00 0.00 C ATOM 20 O GLN A 2 2.688 5.254 4.287 1.00 0.00 O ATOM 21 CB GLN A 2 2.062 2.249 3.919 1.00 0.00 C ATOM 22 CG GLN A 2 2.313 1.963 2.450 1.00 0.00 C ATOM 23 CD GLN A 2 3.539 1.114 2.228 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.632 1.627 2.068 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.372 -0.162 2.218 1.00 0.00 N ATOM 0 H GLN A 2 2.011 3.327 6.265 1.00 0.00 H new ATOM 0 HA GLN A 2 4.123 2.339 4.468 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.845 1.310 4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.174 2.874 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.444 1.458 2.028 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.426 2.905 1.914 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.441 -0.556 2.356 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.171 -0.780 2.073 1.00 0.00 H new ATOM 34 N SER A 3 4.585 4.472 3.366 1.00 0.00 N ATOM 35 CA SER A 3 4.962 5.711 2.745 1.00 0.00 C ATOM 36 C SER A 3 4.057 6.048 1.541 1.00 0.00 C ATOM 37 O SER A 3 3.313 5.186 1.031 1.00 0.00 O ATOM 38 CB SER A 3 6.473 5.702 2.356 1.00 0.00 C ATOM 39 OG SER A 3 6.866 4.734 1.304 1.00 0.00 O ATOM 0 H SER A 3 5.257 3.718 3.223 1.00 0.00 H new ATOM 0 HA SER A 3 4.816 6.507 3.476 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.748 6.703 2.023 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.057 5.492 3.252 1.00 0.00 H new ATOM 44 N HIS A 4 4.103 7.300 1.106 1.00 0.00 N ATOM 45 CA HIS A 4 3.300 7.779 -0.010 1.00 0.00 C ATOM 46 C HIS A 4 3.704 7.006 -1.266 1.00 0.00 C ATOM 47 O HIS A 4 4.891 6.865 -1.547 1.00 0.00 O ATOM 48 CB HIS A 4 3.525 9.299 -0.191 1.00 0.00 C ATOM 49 CG HIS A 4 2.515 10.020 -1.060 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.223 9.744 -1.333 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.772 11.221 -1.678 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.731 10.764 -2.091 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.684 11.648 -2.286 1.00 0.00 N flip ATOM 0 H HIS A 4 4.701 8.015 1.520 1.00 0.00 H new ATOM 0 HA HIS A 4 2.239 7.616 0.180 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.527 9.766 0.794 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.516 9.451 -0.618 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.707 8.919 -1.027 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.721 11.736 -1.667 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.278 10.835 -2.470 1.00 0.00 H new ATOM 62 N TYR A 5 2.705 6.481 -1.975 1.00 0.00 N ATOM 63 CA TYR A 5 2.870 5.647 -3.181 1.00 0.00 C ATOM 64 C TYR A 5 3.236 4.204 -2.854 1.00 0.00 C ATOM 65 O TYR A 5 3.444 3.385 -3.756 1.00 0.00 O ATOM 66 CB TYR A 5 3.801 6.253 -4.254 1.00 0.00 C ATOM 67 CG TYR A 5 3.226 7.474 -4.936 1.00 0.00 C ATOM 68 CD1 TYR A 5 3.370 8.740 -4.396 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.529 7.351 -6.125 1.00 0.00 C ATOM 70 CE1 TYR A 5 2.825 9.840 -5.019 1.00 0.00 C ATOM 71 CE2 TYR A 5 1.988 8.445 -6.754 1.00 0.00 C ATOM 72 CZ TYR A 5 2.138 9.686 -6.201 1.00 0.00 C ATOM 73 OH TYR A 5 1.583 10.778 -6.819 1.00 0.00 O ATOM 0 H TYR A 5 1.727 6.624 -1.724 1.00 0.00 H new ATOM 0 HA TYR A 5 1.880 5.632 -3.637 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.751 6.520 -3.790 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.016 5.494 -5.007 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.917 8.867 -3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.408 6.373 -6.568 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.936 10.821 -4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.447 8.326 -7.681 1.00 0.00 H new ATOM 0 HH TYR A 5 1.135 10.495 -7.643 1.00 0.00 H new ATOM 83 N GLY A 6 3.270 3.889 -1.575 1.00 0.00 N ATOM 84 CA GLY A 6 3.533 2.537 -1.157 1.00 0.00 C ATOM 85 C GLY A 6 2.262 1.719 -1.159 1.00 0.00 C ATOM 86 O GLY A 6 1.151 2.290 -1.191 1.00 0.00 O ATOM 0 H GLY A 6 3.119 4.551 -0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.265 2.081 -1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.969 2.538 -0.158 1.00 0.00 H new ATOM 90 N GLN A 7 2.403 0.407 -1.093 1.00 0.00 N ATOM 91 CA GLN A 7 1.264 -0.484 -1.151 1.00 0.00 C ATOM 92 C GLN A 7 0.621 -0.602 0.232 1.00 0.00 C ATOM 93 O GLN A 7 1.122 -1.290 1.094 1.00 0.00 O ATOM 94 CB GLN A 7 1.692 -1.854 -1.667 1.00 0.00 C ATOM 95 CG GLN A 7 0.546 -2.763 -2.091 1.00 0.00 C ATOM 96 CD GLN A 7 1.054 -4.121 -2.539 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.174 -4.244 -3.006 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.230 -5.129 -2.463 1.00 0.00 N ATOM 0 H GLN A 7 3.302 -0.065 -0.999 1.00 0.00 H new ATOM 0 HA GLN A 7 0.527 -0.074 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.360 -1.714 -2.517 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.267 -2.356 -0.889 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.148 -2.888 -1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.011 -2.295 -2.903 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.701 -4.998 -2.068 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.517 -6.048 -2.799 1.00 0.00 H new ATOM 107 N CYS A 8 -0.510 0.033 0.407 1.00 0.00 N ATOM 108 CA CYS A 8 -1.164 0.139 1.731 1.00 0.00 C ATOM 109 C CYS A 8 -1.951 -1.098 2.138 1.00 0.00 C ATOM 110 O CYS A 8 -2.740 -1.062 3.092 1.00 0.00 O ATOM 111 CB CYS A 8 -2.068 1.355 1.776 1.00 0.00 C ATOM 112 SG CYS A 8 -3.345 1.394 0.486 1.00 0.00 S ATOM 0 H CYS A 8 -1.019 0.496 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.353 0.239 2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.554 1.395 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.454 2.251 1.689 1.00 0.00 H new ATOM 117 N GLY A 9 -1.751 -2.180 1.442 1.00 0.00 N ATOM 118 CA GLY A 9 -2.409 -3.384 1.817 1.00 0.00 C ATOM 119 C GLY A 9 -3.475 -3.797 0.860 1.00 0.00 C ATOM 120 O GLY A 9 -4.575 -3.256 0.871 1.00 0.00 O ATOM 0 H GLY A 9 -1.145 -2.248 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.672 -4.183 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.848 -3.257 2.806 1.00 0.00 H new ATOM 124 N GLY A 10 -3.125 -4.678 -0.026 1.00 0.00 N ATOM 125 CA GLY A 10 -4.096 -5.285 -0.887 1.00 0.00 C ATOM 126 C GLY A 10 -4.433 -6.640 -0.340 1.00 0.00 C ATOM 127 O GLY A 10 -4.099 -6.935 0.822 1.00 0.00 O ATOM 0 H GLY A 10 -2.167 -4.995 -0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.991 -4.666 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.703 -5.372 -1.900 1.00 0.00 H new ATOM 131 N ILE A 11 -5.073 -7.461 -1.126 1.00 0.00 N ATOM 132 CA ILE A 11 -5.334 -8.830 -0.724 1.00 0.00 C ATOM 133 C ILE A 11 -3.998 -9.573 -0.591 1.00 0.00 C ATOM 134 O ILE A 11 -3.184 -9.570 -1.518 1.00 0.00 O ATOM 135 CB ILE A 11 -6.245 -9.571 -1.746 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.611 -8.882 -1.860 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.422 -11.035 -1.354 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.534 -9.520 -2.879 1.00 0.00 C ATOM 0 H ILE A 11 -5.427 -7.213 -2.050 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.859 -8.812 0.231 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.756 -9.531 -2.720 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.097 -8.896 -0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.459 -7.836 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.062 -11.532 -2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.449 -11.526 -1.331 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.881 -11.094 -0.367 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.480 -8.978 -2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.070 -9.483 -3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.718 -10.559 -2.604 1.00 0.00 H new ATOM 150 N GLY A 12 -3.748 -10.124 0.574 1.00 0.00 N ATOM 151 CA GLY A 12 -2.539 -10.886 0.798 1.00 0.00 C ATOM 152 C GLY A 12 -1.371 -10.019 1.225 1.00 0.00 C ATOM 153 O GLY A 12 -0.225 -10.466 1.226 1.00 0.00 O ATOM 0 H GLY A 12 -4.366 -10.059 1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.726 -11.639 1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.276 -11.419 -0.116 1.00 0.00 H new ATOM 157 N TYR A 13 -1.640 -8.778 1.559 1.00 0.00 N ATOM 158 CA TYR A 13 -0.596 -7.884 2.005 1.00 0.00 C ATOM 159 C TYR A 13 -0.879 -7.482 3.440 1.00 0.00 C ATOM 160 O TYR A 13 -1.810 -6.718 3.698 1.00 0.00 O ATOM 161 CB TYR A 13 -0.529 -6.642 1.096 1.00 0.00 C ATOM 162 CG TYR A 13 0.680 -5.728 1.309 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.760 -5.781 0.441 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.739 -4.818 2.363 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.858 -4.960 0.606 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.837 -3.995 2.535 1.00 0.00 C ATOM 167 CZ TYR A 13 2.893 -4.071 1.652 1.00 0.00 C ATOM 168 OH TYR A 13 3.993 -3.251 1.816 1.00 0.00 O ATOM 0 H TYR A 13 -2.572 -8.365 1.530 1.00 0.00 H new ATOM 0 HA TYR A 13 0.369 -8.388 1.952 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.532 -6.974 0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.435 -6.056 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.742 -6.480 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.086 -4.755 3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.686 -5.017 -0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.867 -3.296 3.358 1.00 0.00 H new ATOM 0 HH TYR A 13 4.394 -3.063 0.942 1.00 0.00 H new ATOM 178 N SER A 14 -0.111 -8.004 4.360 1.00 0.00 N ATOM 179 CA SER A 14 -0.292 -7.700 5.758 1.00 0.00 C ATOM 180 C SER A 14 0.885 -6.884 6.303 1.00 0.00 C ATOM 181 O SER A 14 1.089 -6.793 7.520 1.00 0.00 O ATOM 182 CB SER A 14 -0.484 -9.000 6.542 1.00 0.00 C ATOM 183 OG SER A 14 0.570 -9.918 6.279 1.00 0.00 O ATOM 0 H SER A 14 0.655 -8.649 4.164 1.00 0.00 H new ATOM 0 HA SER A 14 -1.185 -7.086 5.876 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.523 -8.782 7.609 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.439 -9.452 6.274 1.00 0.00 H new ATOM 0 HG SER A 14 0.424 -10.739 6.793 1.00 0.00 H new ATOM 189 N GLY A 15 1.652 -6.290 5.402 1.00 0.00 N ATOM 190 CA GLY A 15 2.761 -5.441 5.801 1.00 0.00 C ATOM 191 C GLY A 15 2.287 -4.038 6.195 1.00 0.00 C ATOM 192 O GLY A 15 1.211 -3.902 6.798 1.00 0.00 O ATOM 0 H GLY A 15 1.527 -6.380 4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.285 -5.897 6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.476 -5.367 4.982 1.00 0.00 H new ATOM 196 N PRO A 16 3.064 -2.978 5.887 1.00 0.00 N ATOM 197 CA PRO A 16 2.679 -1.601 6.204 1.00 0.00 C ATOM 198 C PRO A 16 1.377 -1.177 5.503 1.00 0.00 C ATOM 199 O PRO A 16 1.339 -0.954 4.289 1.00 0.00 O ATOM 200 CB PRO A 16 3.871 -0.746 5.746 1.00 0.00 C ATOM 201 CG PRO A 16 4.698 -1.625 4.866 1.00 0.00 C ATOM 202 CD PRO A 16 4.385 -3.047 5.232 1.00 0.00 C ATOM 0 HA PRO A 16 2.468 -1.482 7.267 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.532 0.138 5.206 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.450 -0.395 6.600 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.471 -1.440 3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.759 -1.418 5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.358 -3.687 4.350 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.139 -3.460 5.902 1.00 0.00 H new ATOM 210 N THR A 17 0.322 -1.123 6.274 1.00 0.00 N ATOM 211 CA THR A 17 -0.992 -0.798 5.794 1.00 0.00 C ATOM 212 C THR A 17 -1.374 0.645 6.102 1.00 0.00 C ATOM 213 O THR A 17 -1.907 1.365 5.242 1.00 0.00 O ATOM 214 CB THR A 17 -1.988 -1.746 6.457 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.639 -1.865 7.862 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.951 -3.114 5.797 1.00 0.00 C ATOM 0 H THR A 17 0.356 -1.309 7.276 1.00 0.00 H new ATOM 0 HA THR A 17 -1.005 -0.909 4.710 1.00 0.00 H new ATOM 0 HB THR A 17 -2.997 -1.348 6.349 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.270 -2.470 8.306 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.669 -3.773 6.286 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.208 -3.016 4.742 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.950 -3.535 5.889 1.00 0.00 H new ATOM 224 N VAL A 18 -1.106 1.063 7.328 1.00 0.00 N ATOM 225 CA VAL A 18 -1.438 2.397 7.784 1.00 0.00 C ATOM 226 C VAL A 18 -0.541 3.400 7.101 1.00 0.00 C ATOM 227 O VAL A 18 0.661 3.390 7.297 1.00 0.00 O ATOM 228 CB VAL A 18 -1.306 2.531 9.326 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.646 3.945 9.785 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.196 1.514 10.030 1.00 0.00 C ATOM 0 H VAL A 18 -0.651 0.484 8.034 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.479 2.592 7.526 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.269 2.329 9.593 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.545 4.010 10.868 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.965 4.654 9.314 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.671 4.183 9.501 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.090 1.623 11.109 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.235 1.683 9.748 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.900 0.507 9.736 1.00 0.00 H new ATOM 240 N CYS A 19 -1.125 4.236 6.301 1.00 0.00 N ATOM 241 CA CYS A 19 -0.398 5.216 5.530 1.00 0.00 C ATOM 242 C CYS A 19 0.086 6.373 6.402 1.00 0.00 C ATOM 243 O CYS A 19 -0.415 6.581 7.515 1.00 0.00 O ATOM 244 CB CYS A 19 -1.289 5.736 4.412 1.00 0.00 C ATOM 245 SG CYS A 19 -1.928 4.436 3.318 1.00 0.00 S ATOM 0 H CYS A 19 -2.134 4.264 6.158 1.00 0.00 H new ATOM 0 HA CYS A 19 0.485 4.736 5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.129 6.274 4.851 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.726 6.455 3.816 1.00 0.00 H new ATOM 250 N ALA A 20 1.089 7.078 5.915 1.00 0.00 N ATOM 251 CA ALA A 20 1.639 8.250 6.583 1.00 0.00 C ATOM 252 C ALA A 20 0.585 9.364 6.705 1.00 0.00 C ATOM 253 O ALA A 20 -0.386 9.407 5.925 1.00 0.00 O ATOM 254 CB ALA A 20 2.854 8.752 5.813 1.00 0.00 C ATOM 0 H ALA A 20 1.553 6.853 5.035 1.00 0.00 H new ATOM 0 HA ALA A 20 1.941 7.966 7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.265 9.629 6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.610 7.968 5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.557 9.019 4.799 1.00 0.00 H new ATOM 260 N SER A 21 0.778 10.247 7.661 1.00 0.00 N ATOM 261 CA SER A 21 -0.131 11.344 7.912 1.00 0.00 C ATOM 262 C SER A 21 -0.218 12.247 6.675 1.00 0.00 C ATOM 263 O SER A 21 0.785 12.833 6.244 1.00 0.00 O ATOM 264 CB SER A 21 0.383 12.141 9.106 1.00 0.00 C ATOM 265 OG SER A 21 0.715 11.269 10.188 1.00 0.00 O ATOM 0 H SER A 21 1.579 10.223 8.292 1.00 0.00 H new ATOM 0 HA SER A 21 -1.127 10.957 8.128 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.261 12.718 8.814 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.375 12.855 9.427 1.00 0.00 H new ATOM 0 HG SER A 21 1.045 11.797 10.945 1.00 0.00 H new ATOM 271 N GLY A 22 -1.383 12.327 6.095 1.00 0.00 N ATOM 272 CA GLY A 22 -1.572 13.134 4.926 1.00 0.00 C ATOM 273 C GLY A 22 -1.800 12.294 3.696 1.00 0.00 C ATOM 274 O GLY A 22 -2.098 12.824 2.627 1.00 0.00 O ATOM 0 H GLY A 22 -2.219 11.839 6.416 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.424 13.797 5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.698 13.767 4.776 1.00 0.00 H new ATOM 278 N THR A 23 -1.648 10.988 3.831 1.00 0.00 N ATOM 279 CA THR A 23 -1.860 10.092 2.716 1.00 0.00 C ATOM 280 C THR A 23 -3.019 9.159 3.026 1.00 0.00 C ATOM 281 O THR A 23 -3.241 8.808 4.194 1.00 0.00 O ATOM 282 CB THR A 23 -0.583 9.258 2.376 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.224 8.414 3.466 1.00 0.00 O ATOM 284 CG2 THR A 23 0.595 10.160 2.072 1.00 0.00 C ATOM 0 H THR A 23 -1.379 10.529 4.701 1.00 0.00 H new ATOM 0 HA THR A 23 -2.092 10.701 1.842 1.00 0.00 H new ATOM 0 HB THR A 23 -0.821 8.656 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.112 8.955 4.275 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.469 9.551 1.839 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.357 10.794 1.218 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.809 10.784 2.940 1.00 0.00 H new ATOM 292 N THR A 24 -3.758 8.775 2.022 1.00 0.00 N ATOM 293 CA THR A 24 -4.888 7.905 2.209 1.00 0.00 C ATOM 294 C THR A 24 -4.786 6.635 1.357 1.00 0.00 C ATOM 295 O THR A 24 -4.401 6.695 0.195 1.00 0.00 O ATOM 296 CB THR A 24 -6.216 8.661 1.964 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.099 9.577 0.832 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.641 9.422 3.214 1.00 0.00 C ATOM 0 H THR A 24 -3.596 9.054 1.055 1.00 0.00 H new ATOM 0 HA THR A 24 -4.881 7.579 3.249 1.00 0.00 H new ATOM 0 HB THR A 24 -6.981 7.921 1.728 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.385 9.270 0.235 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.577 9.946 3.020 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.782 8.721 4.037 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.869 10.144 3.481 1.00 0.00 H new ATOM 306 N CYS A 25 -5.099 5.500 1.952 1.00 0.00 N ATOM 307 CA CYS A 25 -5.010 4.207 1.282 1.00 0.00 C ATOM 308 C CYS A 25 -6.073 4.063 0.206 1.00 0.00 C ATOM 309 O CYS A 25 -7.270 3.997 0.497 1.00 0.00 O ATOM 310 CB CYS A 25 -5.125 3.054 2.292 1.00 0.00 C ATOM 311 SG CYS A 25 -5.077 1.390 1.534 1.00 0.00 S ATOM 0 H CYS A 25 -5.424 5.443 2.917 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.032 4.159 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.313 3.136 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.057 3.162 2.846 1.00 0.00 H new ATOM 316 N GLN A 26 -5.640 4.049 -1.021 1.00 0.00 N ATOM 317 CA GLN A 26 -6.511 3.907 -2.142 1.00 0.00 C ATOM 318 C GLN A 26 -6.345 2.516 -2.712 1.00 0.00 C ATOM 319 O GLN A 26 -5.254 2.155 -3.155 1.00 0.00 O ATOM 320 CB GLN A 26 -6.152 4.939 -3.219 1.00 0.00 C ATOM 321 CG GLN A 26 -6.112 6.373 -2.714 1.00 0.00 C ATOM 322 CD GLN A 26 -7.425 6.838 -2.132 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.501 6.406 -2.546 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.357 7.703 -1.170 1.00 0.00 N ATOM 0 H GLN A 26 -4.655 4.138 -1.271 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.542 4.066 -1.825 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.179 4.686 -3.640 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.878 4.870 -4.029 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.334 6.462 -1.955 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.833 7.033 -3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.449 8.040 -0.851 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.212 8.047 -0.732 1.00 0.00 H new ATOM 333 N VAL A 27 -7.380 1.725 -2.666 1.00 0.00 N ATOM 334 CA VAL A 27 -7.327 0.403 -3.249 1.00 0.00 C ATOM 335 C VAL A 27 -7.532 0.535 -4.744 1.00 0.00 C ATOM 336 O VAL A 27 -8.622 0.867 -5.210 1.00 0.00 O ATOM 337 CB VAL A 27 -8.376 -0.564 -2.643 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.289 -1.932 -3.310 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.162 -0.705 -1.150 1.00 0.00 C ATOM 0 H VAL A 27 -8.271 1.967 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.352 -0.031 -3.028 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.368 -0.148 -2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.032 -2.598 -2.872 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.479 -1.829 -4.378 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.294 -2.349 -3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.906 -1.387 -0.739 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.164 -1.100 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.262 0.271 -0.674 1.00 0.00 H new ATOM 349 N LEU A 28 -6.482 0.327 -5.475 1.00 0.00 N ATOM 350 CA LEU A 28 -6.503 0.489 -6.903 1.00 0.00 C ATOM 351 C LEU A 28 -6.912 -0.816 -7.548 1.00 0.00 C ATOM 352 O LEU A 28 -7.943 -0.908 -8.216 1.00 0.00 O ATOM 353 CB LEU A 28 -5.111 0.913 -7.391 1.00 0.00 C ATOM 354 CG LEU A 28 -4.570 2.234 -6.832 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.137 2.442 -7.261 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.405 3.396 -7.307 1.00 0.00 C ATOM 0 H LEU A 28 -5.579 0.038 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.222 1.261 -7.178 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.405 0.121 -7.142 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.137 0.986 -8.478 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.618 2.181 -5.744 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.769 3.384 -6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.523 1.622 -6.888 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.083 2.470 -8.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.004 4.323 -6.899 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.382 3.439 -8.396 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.434 3.267 -6.970 1.00 0.00 H new ATOM 368 N ASN A 29 -6.123 -1.825 -7.303 1.00 0.00 N ATOM 369 CA ASN A 29 -6.338 -3.145 -7.856 1.00 0.00 C ATOM 370 C ASN A 29 -6.655 -4.039 -6.672 1.00 0.00 C ATOM 371 O ASN A 29 -6.466 -3.603 -5.544 1.00 0.00 O ATOM 372 CB ASN A 29 -5.065 -3.688 -8.575 1.00 0.00 C ATOM 373 CG ASN A 29 -4.539 -2.892 -9.779 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.609 -1.590 -9.728 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -4.020 -3.480 -10.738 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.299 -1.759 -6.706 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.137 -3.118 -8.597 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.264 -3.753 -7.838 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.274 -4.704 -8.909 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.980 -4.499 -10.750 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.633 -2.945 -11.515 1.00 0.00 H new ATOM 382 N PRO A 30 -7.141 -5.284 -6.870 1.00 0.00 N ATOM 383 CA PRO A 30 -7.456 -6.186 -5.748 1.00 0.00 C ATOM 384 C PRO A 30 -6.269 -6.404 -4.784 1.00 0.00 C ATOM 385 O PRO A 30 -6.444 -6.452 -3.559 1.00 0.00 O ATOM 386 CB PRO A 30 -7.842 -7.496 -6.440 1.00 0.00 C ATOM 387 CG PRO A 30 -8.339 -7.073 -7.776 1.00 0.00 C ATOM 388 CD PRO A 30 -7.485 -5.907 -8.174 1.00 0.00 C ATOM 0 HA PRO A 30 -8.241 -5.772 -5.115 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.987 -8.167 -6.528 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.610 -8.030 -5.881 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.257 -7.884 -8.500 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.391 -6.791 -7.732 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.595 -6.225 -8.716 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.023 -5.215 -8.822 1.00 0.00 H new ATOM 396 N TYR A 31 -5.071 -6.521 -5.318 1.00 0.00 N ATOM 397 CA TYR A 31 -3.922 -6.751 -4.465 1.00 0.00 C ATOM 398 C TYR A 31 -3.091 -5.476 -4.348 1.00 0.00 C ATOM 399 O TYR A 31 -2.374 -5.278 -3.366 1.00 0.00 O ATOM 400 CB TYR A 31 -3.045 -7.889 -5.029 1.00 0.00 C ATOM 401 CG TYR A 31 -3.795 -9.172 -5.347 1.00 0.00 C ATOM 402 CD1 TYR A 31 -3.850 -10.212 -4.439 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.446 -9.337 -6.566 1.00 0.00 C ATOM 404 CE1 TYR A 31 -4.529 -11.376 -4.728 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.126 -10.493 -6.861 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.162 -11.508 -5.942 1.00 0.00 C ATOM 407 OH TYR A 31 -5.841 -12.664 -6.231 1.00 0.00 O ATOM 0 H TYR A 31 -4.868 -6.462 -6.316 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.282 -7.040 -3.478 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.556 -7.536 -5.937 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.258 -8.113 -4.309 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.352 -10.111 -3.486 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.416 -8.540 -7.294 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.564 -12.179 -4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.629 -10.601 -7.811 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.233 -12.598 -7.127 1.00 0.00 H new ATOM 417 N TYR A 32 -3.177 -4.615 -5.331 1.00 0.00 N ATOM 418 CA TYR A 32 -2.431 -3.384 -5.280 1.00 0.00 C ATOM 419 C TYR A 32 -3.253 -2.229 -4.718 1.00 0.00 C ATOM 420 O TYR A 32 -4.204 -1.757 -5.341 1.00 0.00 O ATOM 421 CB TYR A 32 -1.827 -3.019 -6.638 1.00 0.00 C ATOM 422 CG TYR A 32 -0.881 -1.848 -6.554 1.00 0.00 C ATOM 423 CD1 TYR A 32 0.325 -1.976 -5.880 1.00 0.00 C ATOM 424 CD2 TYR A 32 -1.188 -0.618 -7.131 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.198 -0.925 -5.773 1.00 0.00 C ATOM 426 CE2 TYR A 32 -0.307 0.447 -7.030 1.00 0.00 C ATOM 427 CZ TYR A 32 0.884 0.281 -6.348 1.00 0.00 C ATOM 428 OH TYR A 32 1.765 1.324 -6.234 1.00 0.00 O ATOM 0 H TYR A 32 -3.749 -4.741 -6.166 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.606 -3.560 -4.590 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.296 -3.882 -7.040 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.629 -2.784 -7.337 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.581 -2.924 -5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.120 -0.493 -7.662 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.129 -1.045 -5.239 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.549 1.398 -7.480 1.00 0.00 H new ATOM 0 HH TYR A 32 1.925 1.715 -7.118 1.00 0.00 H new ATOM 438 N SER A 33 -2.847 -1.754 -3.594 1.00 0.00 N ATOM 439 CA SER A 33 -3.452 -0.622 -2.967 1.00 0.00 C ATOM 440 C SER A 33 -2.332 0.373 -2.755 1.00 0.00 C ATOM 441 O SER A 33 -1.214 -0.048 -2.524 1.00 0.00 O ATOM 442 CB SER A 33 -4.056 -1.056 -1.635 1.00 0.00 C ATOM 443 OG SER A 33 -4.942 -2.148 -1.811 1.00 0.00 O ATOM 0 H SER A 33 -2.067 -2.148 -3.069 1.00 0.00 H new ATOM 0 HA SER A 33 -4.252 -0.185 -3.565 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.260 -1.336 -0.945 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.589 -0.219 -1.184 1.00 0.00 H new ATOM 0 HG SER A 33 -5.095 -2.587 -0.949 1.00 0.00 H new ATOM 449 N GLN A 34 -2.594 1.644 -2.846 1.00 0.00 N ATOM 450 CA GLN A 34 -1.534 2.630 -2.745 1.00 0.00 C ATOM 451 C GLN A 34 -1.920 3.794 -1.835 1.00 0.00 C ATOM 452 O GLN A 34 -3.049 4.265 -1.872 1.00 0.00 O ATOM 453 CB GLN A 34 -1.165 3.127 -4.149 1.00 0.00 C ATOM 454 CG GLN A 34 -0.160 4.255 -4.163 1.00 0.00 C ATOM 455 CD GLN A 34 0.261 4.658 -5.555 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.363 5.495 -6.189 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.344 4.117 -6.012 1.00 0.00 N ATOM 0 H GLN A 34 -3.527 2.031 -2.990 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.665 2.154 -2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.765 2.292 -4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.072 3.457 -4.655 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.587 5.120 -3.655 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.721 3.955 -3.596 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.840 3.421 -5.456 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.701 4.387 -6.928 1.00 0.00 H new ATOM 466 N CYS A 35 -0.993 4.224 -0.996 1.00 0.00 N ATOM 467 CA CYS A 35 -1.225 5.389 -0.156 1.00 0.00 C ATOM 468 C CYS A 35 -1.059 6.638 -0.970 1.00 0.00 C ATOM 469 O CYS A 35 0.045 6.943 -1.445 1.00 0.00 O ATOM 470 CB CYS A 35 -0.272 5.453 1.034 1.00 0.00 C ATOM 471 SG CYS A 35 -0.354 4.026 2.122 1.00 0.00 S ATOM 0 H CYS A 35 -0.078 3.788 -0.878 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.241 5.305 0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.748 5.555 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.492 6.350 1.613 1.00 0.00 H new ATOM 476 N LEU A 36 -2.122 7.335 -1.141 1.00 0.00 N ATOM 477 CA LEU A 36 -2.145 8.558 -1.851 1.00 0.00 C ATOM 478 C LEU A 36 -2.657 9.606 -0.932 1.00 0.00 C ATOM 479 O LEU A 36 -3.867 9.599 -0.621 1.00 0.00 O ATOM 480 CB LEU A 36 -2.978 8.453 -3.125 1.00 0.00 C ATOM 481 CG LEU A 36 -2.373 7.594 -4.232 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.334 7.459 -5.393 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.061 8.204 -4.706 1.00 0.00 C ATOM 484 OXT LEU A 36 -1.848 10.384 -0.454 1.00 0.00 O ATOM 0 H LEU A 36 -3.033 7.058 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.139 8.820 -2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.956 8.048 -2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.142 9.457 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.180 6.599 -3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.882 6.843 -6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.256 6.991 -5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.557 8.446 -5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.636 7.585 -5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.244 9.207 -5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.362 8.257 -3.871 1.00 0.00 H new TER 496 LEU A 36 HETATM 497 C2 BGC A 101 7.341 2.519 0.518 1.00 0.00 C HETATM 498 C3 BGC A 101 7.114 1.057 0.819 1.00 0.00 C HETATM 499 C4 BGC A 101 7.763 0.707 2.136 1.00 0.00 C HETATM 500 C5 BGC A 101 7.165 1.587 3.246 1.00 0.00 C HETATM 501 C6 BGC A 101 7.845 1.377 4.582 1.00 0.00 C HETATM 502 C1 BGC A 101 6.706 3.371 1.625 1.00 0.00 C HETATM 503 O2 BGC A 101 6.782 2.835 -0.736 1.00 0.00 O HETATM 504 O3 BGC A 101 7.631 0.251 -0.232 1.00 0.00 O HETATM 505 O4 BGC A 101 7.528 -0.658 2.406 1.00 0.00 O HETATM 506 O5 BGC A 101 7.312 3.011 2.896 1.00 0.00 O HETATM 507 O6 BGC A 101 7.401 2.328 5.554 1.00 0.00 O HETATM 0 H6C2 BGC A 101 7.641 0.368 4.940 1.00 0.00 H new HETATM 0 H6C1 BGC A 101 8.925 1.459 4.458 1.00 0.00 H new HETATM 0 HD BGC A 101 7.501 -1.158 1.564 1.00 0.00 H new HETATM 0 HC BGC A 101 7.662 0.774 -1.060 1.00 0.00 H new HETATM 0 HB BGC A 101 6.538 3.784 -0.756 1.00 0.00 H new HETATM 0 H6 BGC A 101 6.467 2.145 5.788 1.00 0.00 H new HETATM 0 H5 BGC A 101 6.117 1.302 3.332 1.00 0.00 H new HETATM 0 H4 BGC A 101 8.837 0.885 2.092 1.00 0.00 H new HETATM 0 H3 BGC A 101 6.044 0.865 0.894 1.00 0.00 H new HETATM 0 H2 BGC A 101 8.410 2.729 0.484 1.00 0.00 H new