USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 265 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 28 THR OG1 : rot 180:sc= -2.22! USER MOD Set 1.2: A 37 HIS : no HD1:sc= -9.12! C(o=-11!,f=-10!) USER MOD Set 2.1: A 20 CYS SG : rot -20:sc= 0.594 USER MOD Set 2.2: A 25 CYS SG : rot 137:sc= -2.18! USER MOD Set 2.3: A 38 HIS : no HD1:sc= -4.42! C(o=-21!,f=-22!) USER MOD Set 2.4: A 44 CYS SG : rot 131:sc= -7.72! USER MOD Set 2.5: A 46 HIS : no HD1:sc= -6.92! C(o=-21!,f=-15!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -130:sc= -0.243 USER MOD Single : A 30 HIS : no HD1:sc= -17.6! C(o=-18!,f=-17!) USER MOD Single : A 32 THR OG1 : rot -3:sc= 0.471! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 160:sc= -1.95 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0894 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 89.975 -7.445 -1.505 1.00 0.00 N ATOM 52 CA LYS A 19 90.078 -6.101 -2.036 1.00 0.00 C ATOM 53 C LYS A 19 89.717 -5.066 -0.980 1.00 0.00 C ATOM 54 O LYS A 19 89.189 -5.392 0.082 1.00 0.00 O ATOM 55 CB LYS A 19 89.198 -5.931 -3.273 1.00 0.00 C ATOM 56 CG LYS A 19 89.227 -7.126 -4.218 1.00 0.00 C ATOM 57 CD LYS A 19 89.840 -6.773 -5.563 1.00 0.00 C ATOM 58 CE LYS A 19 89.590 -7.866 -6.589 1.00 0.00 C ATOM 59 NZ LYS A 19 89.653 -7.347 -7.982 1.00 0.00 N ATOM 0 HA LYS A 19 91.115 -5.941 -2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.170 -5.756 -2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.519 -5.042 -3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.796 -7.936 -3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 19 88.212 -7.495 -4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.420 -5.833 -5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 19 90.913 -6.619 -5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 19 90.329 -8.657 -6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 19 88.611 -8.312 -6.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 89.477 -8.124 -8.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 88.931 -6.610 -8.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 90.595 -6.944 -8.160 1.00 0.00 H new ATOM 73 N CYS A 20 90.020 -3.819 -1.293 1.00 0.00 N ATOM 74 CA CYS A 20 89.758 -2.701 -0.391 1.00 0.00 C ATOM 75 C CYS A 20 88.271 -2.348 -0.291 1.00 0.00 C ATOM 76 O CYS A 20 87.817 -1.922 0.765 1.00 0.00 O ATOM 77 CB CYS A 20 90.549 -1.466 -0.822 1.00 0.00 C ATOM 78 SG CYS A 20 90.251 -0.003 0.221 1.00 0.00 S ATOM 0 H CYS A 20 90.453 -3.548 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 20 90.083 -3.024 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.613 -1.703 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.293 -1.224 -1.854 1.00 0.00 H new ATOM 0 HG CYS A 20 89.131 -0.150 0.865 1.00 0.00 H new ATOM 83 N PRO A 21 87.498 -2.470 -1.391 1.00 0.00 N ATOM 84 CA PRO A 21 86.072 -2.138 -1.396 1.00 0.00 C ATOM 85 C PRO A 21 85.347 -2.521 -0.105 1.00 0.00 C ATOM 86 O PRO A 21 84.642 -3.527 -0.049 1.00 0.00 O ATOM 87 CB PRO A 21 85.545 -2.952 -2.570 1.00 0.00 C ATOM 88 CG PRO A 21 86.677 -2.981 -3.540 1.00 0.00 C ATOM 89 CD PRO A 21 87.947 -2.908 -2.728 1.00 0.00 C ATOM 0 HA PRO A 21 85.909 -1.063 -1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.261 -3.958 -2.260 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.659 -2.491 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.651 -3.893 -4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.613 -2.143 -4.234 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.447 -3.876 -2.683 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.656 -2.203 -3.161 1.00 0.00 H new ATOM 97 N THR A 22 85.532 -1.704 0.925 1.00 0.00 N ATOM 98 CA THR A 22 84.904 -1.928 2.219 1.00 0.00 C ATOM 99 C THR A 22 83.479 -1.381 2.207 1.00 0.00 C ATOM 100 O THR A 22 83.074 -0.733 1.239 1.00 0.00 O ATOM 101 CB THR A 22 85.726 -1.235 3.311 1.00 0.00 C ATOM 102 OG1 THR A 22 86.639 -0.314 2.741 1.00 0.00 O ATOM 103 CG2 THR A 22 86.524 -2.194 4.169 1.00 0.00 C ATOM 0 H THR A 22 86.119 -0.871 0.886 1.00 0.00 H new ATOM 0 HA THR A 22 84.866 -2.998 2.423 1.00 0.00 H new ATOM 0 HB THR A 22 84.994 -0.733 3.943 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.534 -0.470 3.110 1.00 0.00 H new ATOM 0 HG21 THR A 22 87.081 -1.633 4.920 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.846 -2.890 4.664 1.00 0.00 H new ATOM 0 HG23 THR A 22 87.220 -2.750 3.542 1.00 0.00 H new ATOM 111 N PRO A 23 82.693 -1.607 3.277 1.00 0.00 N ATOM 112 CA PRO A 23 81.315 -1.112 3.360 1.00 0.00 C ATOM 113 C PRO A 23 81.202 0.356 2.954 1.00 0.00 C ATOM 114 O PRO A 23 80.120 0.833 2.612 1.00 0.00 O ATOM 115 CB PRO A 23 80.942 -1.290 4.842 1.00 0.00 C ATOM 116 CG PRO A 23 82.202 -1.697 5.535 1.00 0.00 C ATOM 117 CD PRO A 23 83.065 -2.345 4.491 1.00 0.00 C ATOM 0 HA PRO A 23 80.654 -1.651 2.681 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.548 -0.363 5.260 1.00 0.00 H new ATOM 0 HB3 PRO A 23 80.168 -2.048 4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 23 82.702 -0.833 5.972 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.992 -2.389 6.350 1.00 0.00 H new ATOM 0 HD2 PRO A 23 84.126 -2.244 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.860 -3.411 4.398 1.00 0.00 H new ATOM 125 N GLY A 24 82.324 1.068 2.998 1.00 0.00 N ATOM 126 CA GLY A 24 82.329 2.467 2.634 1.00 0.00 C ATOM 127 C GLY A 24 83.024 2.725 1.310 1.00 0.00 C ATOM 128 O GLY A 24 82.423 3.278 0.388 1.00 0.00 O ATOM 0 H GLY A 24 83.231 0.696 3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.302 2.827 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.824 3.040 3.418 1.00 0.00 H new ATOM 132 N CYS A 25 84.296 2.338 1.215 1.00 0.00 N ATOM 133 CA CYS A 25 85.065 2.554 -0.007 1.00 0.00 C ATOM 134 C CYS A 25 84.369 1.959 -1.222 1.00 0.00 C ATOM 135 O CYS A 25 83.563 1.035 -1.102 1.00 0.00 O ATOM 136 CB CYS A 25 86.480 1.963 0.093 1.00 0.00 C ATOM 137 SG CYS A 25 87.526 2.429 -1.336 1.00 0.00 S ATOM 0 H CYS A 25 84.811 1.877 1.965 1.00 0.00 H new ATOM 0 HA CYS A 25 85.139 3.635 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.951 2.307 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.415 0.877 0.155 1.00 0.00 H new ATOM 0 HG CYS A 25 88.709 2.767 -0.916 1.00 0.00 H new ATOM 142 N ASP A 26 84.701 2.487 -2.395 1.00 0.00 N ATOM 143 CA ASP A 26 84.130 2.003 -3.640 1.00 0.00 C ATOM 144 C ASP A 26 85.110 1.066 -4.337 1.00 0.00 C ATOM 145 O ASP A 26 84.724 0.015 -4.845 1.00 0.00 O ATOM 146 CB ASP A 26 83.787 3.175 -4.558 1.00 0.00 C ATOM 147 CG ASP A 26 82.893 2.762 -5.709 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.656 2.819 -5.552 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.432 2.384 -6.770 1.00 0.00 O ATOM 0 H ASP A 26 85.365 3.253 -2.506 1.00 0.00 H new ATOM 0 HA ASP A 26 83.215 1.455 -3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.293 3.955 -3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.707 3.606 -4.952 1.00 0.00 H new ATOM 154 N GLY A 27 86.381 1.460 -4.355 1.00 0.00 N ATOM 155 CA GLY A 27 87.401 0.649 -4.990 1.00 0.00 C ATOM 156 C GLY A 27 87.442 0.868 -6.476 1.00 0.00 C ATOM 157 O GLY A 27 87.698 -0.054 -7.250 1.00 0.00 O ATOM 0 H GLY A 27 86.721 2.328 -3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.374 0.887 -4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 27 87.210 -0.404 -4.783 1.00 0.00 H new ATOM 161 N THR A 28 87.172 2.096 -6.864 1.00 0.00 N ATOM 162 CA THR A 28 87.156 2.478 -8.248 1.00 0.00 C ATOM 163 C THR A 28 87.738 3.883 -8.428 1.00 0.00 C ATOM 164 O THR A 28 87.186 4.721 -9.140 1.00 0.00 O ATOM 165 CB THR A 28 85.720 2.373 -8.775 1.00 0.00 C ATOM 166 OG1 THR A 28 85.701 1.908 -10.113 1.00 0.00 O ATOM 167 CG2 THR A 28 84.930 3.665 -8.725 1.00 0.00 C ATOM 0 H THR A 28 86.957 2.857 -6.220 1.00 0.00 H new ATOM 0 HA THR A 28 87.786 1.804 -8.829 1.00 0.00 H new ATOM 0 HB THR A 28 85.241 1.666 -8.098 1.00 0.00 H new ATOM 0 HG1 THR A 28 84.774 1.849 -10.426 1.00 0.00 H new ATOM 0 HG21 THR A 28 83.928 3.494 -9.118 1.00 0.00 H new ATOM 0 HG22 THR A 28 84.862 4.010 -7.693 1.00 0.00 H new ATOM 0 HG23 THR A 28 85.432 4.422 -9.328 1.00 0.00 H new ATOM 175 N GLY A 29 88.866 4.131 -7.771 1.00 0.00 N ATOM 176 CA GLY A 29 89.503 5.427 -7.865 1.00 0.00 C ATOM 177 C GLY A 29 90.793 5.505 -7.075 1.00 0.00 C ATOM 178 O GLY A 29 90.930 6.358 -6.218 1.00 0.00 O ATOM 0 H GLY A 29 89.348 3.457 -7.176 1.00 0.00 H new ATOM 0 HA2 GLY A 29 89.709 5.651 -8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 29 88.815 6.192 -7.505 1.00 0.00 H new ATOM 182 N HIS A 30 91.733 4.616 -7.398 1.00 0.00 N ATOM 183 CA HIS A 30 93.068 4.533 -6.762 1.00 0.00 C ATOM 184 C HIS A 30 93.447 5.742 -5.891 1.00 0.00 C ATOM 185 O HIS A 30 92.638 6.612 -5.605 1.00 0.00 O ATOM 186 CB HIS A 30 94.085 4.360 -7.876 1.00 0.00 C ATOM 187 CG HIS A 30 95.208 3.398 -7.608 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.488 3.832 -7.349 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.206 2.043 -7.652 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.227 2.738 -7.249 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.493 1.632 -7.425 1.00 0.00 N ATOM 0 H HIS A 30 91.594 3.913 -8.124 1.00 0.00 H new ATOM 0 HA HIS A 30 93.051 3.690 -6.071 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.559 4.031 -8.772 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.516 5.336 -8.100 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.351 1.408 -7.832 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.289 2.738 -7.050 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.828 0.669 -7.396 1.00 0.00 H new ATOM 199 N VAL A 31 94.702 5.763 -5.463 1.00 0.00 N ATOM 200 CA VAL A 31 95.225 6.839 -4.599 1.00 0.00 C ATOM 201 C VAL A 31 95.060 8.243 -5.187 1.00 0.00 C ATOM 202 O VAL A 31 94.886 9.203 -4.438 1.00 0.00 O ATOM 203 CB VAL A 31 96.709 6.606 -4.252 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.587 6.755 -5.488 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.153 7.557 -3.151 1.00 0.00 C ATOM 0 H VAL A 31 95.389 5.046 -5.696 1.00 0.00 H new ATOM 0 HA VAL A 31 94.617 6.794 -3.695 1.00 0.00 H new ATOM 0 HB VAL A 31 96.819 5.585 -3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.629 6.586 -5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.285 6.025 -6.239 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.476 7.761 -5.894 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.203 7.379 -2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.025 8.586 -3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.550 7.388 -2.259 1.00 0.00 H new ATOM 215 N THR A 32 95.104 8.382 -6.503 1.00 0.00 N ATOM 216 CA THR A 32 94.941 9.684 -7.122 1.00 0.00 C ATOM 217 C THR A 32 93.933 9.611 -8.263 1.00 0.00 C ATOM 218 O THR A 32 93.747 10.577 -9.002 1.00 0.00 O ATOM 219 CB THR A 32 96.282 10.201 -7.634 1.00 0.00 C ATOM 220 OG1 THR A 32 96.092 11.320 -8.481 1.00 0.00 O ATOM 221 CG2 THR A 32 97.069 9.161 -8.402 1.00 0.00 C ATOM 0 H THR A 32 95.250 7.614 -7.158 1.00 0.00 H new ATOM 0 HA THR A 32 94.564 10.377 -6.370 1.00 0.00 H new ATOM 0 HB THR A 32 96.851 10.473 -6.745 1.00 0.00 H new ATOM 0 HG1 THR A 32 95.133 11.488 -8.591 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.012 9.593 -8.738 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.271 8.307 -7.755 1.00 0.00 H new ATOM 0 HG23 THR A 32 96.492 8.833 -9.266 1.00 0.00 H new ATOM 229 N GLY A 33 93.277 8.460 -8.399 1.00 0.00 N ATOM 230 CA GLY A 33 92.311 8.289 -9.449 1.00 0.00 C ATOM 231 C GLY A 33 92.977 8.266 -10.800 1.00 0.00 C ATOM 232 O GLY A 33 92.316 8.352 -11.835 1.00 0.00 O ATOM 0 H GLY A 33 93.404 7.648 -7.795 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.762 7.360 -9.295 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.583 9.099 -9.413 1.00 0.00 H new ATOM 236 N LEU A 34 94.299 8.128 -10.790 1.00 0.00 N ATOM 237 CA LEU A 34 95.066 8.079 -12.023 1.00 0.00 C ATOM 238 C LEU A 34 95.259 6.641 -12.434 1.00 0.00 C ATOM 239 O LEU A 34 95.896 6.337 -13.443 1.00 0.00 O ATOM 240 CB LEU A 34 96.408 8.764 -11.855 1.00 0.00 C ATOM 241 CG LEU A 34 96.282 10.201 -11.404 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.630 10.747 -10.941 1.00 0.00 C ATOM 243 CD2 LEU A 34 95.704 11.061 -12.520 1.00 0.00 C ATOM 0 H LEU A 34 94.858 8.048 -9.941 1.00 0.00 H new ATOM 0 HA LEU A 34 94.516 8.609 -12.801 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.004 8.211 -11.129 1.00 0.00 H new ATOM 0 HB3 LEU A 34 96.948 8.731 -12.801 1.00 0.00 H new ATOM 0 HG LEU A 34 95.598 10.234 -10.556 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.513 11.783 -10.622 1.00 0.00 H new ATOM 0 HD12 LEU A 34 97.998 10.149 -10.107 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.344 10.700 -11.764 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.620 12.093 -12.178 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.361 11.019 -13.389 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.717 10.688 -12.793 1.00 0.00 H new ATOM 255 N TYR A 35 94.690 5.761 -11.626 1.00 0.00 N ATOM 256 CA TYR A 35 94.771 4.335 -11.873 1.00 0.00 C ATOM 257 C TYR A 35 93.378 3.792 -12.138 1.00 0.00 C ATOM 258 O TYR A 35 92.381 4.382 -11.714 1.00 0.00 O ATOM 259 CB TYR A 35 95.392 3.598 -10.685 1.00 0.00 C ATOM 260 CG TYR A 35 96.722 4.153 -10.222 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.843 5.483 -9.875 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.847 3.349 -10.136 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.050 6.007 -9.459 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.058 3.860 -9.720 1.00 0.00 C ATOM 265 CZ TYR A 35 99.157 5.191 -9.385 1.00 0.00 C ATOM 266 OH TYR A 35 100.363 5.709 -8.972 1.00 0.00 O ATOM 0 H TYR A 35 94.165 6.014 -10.789 1.00 0.00 H new ATOM 0 HA TYR A 35 95.409 4.173 -12.742 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.691 3.627 -9.850 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.525 2.550 -10.954 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.977 6.126 -9.930 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.774 2.304 -10.399 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.126 7.051 -9.193 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.925 3.219 -9.657 1.00 0.00 H new ATOM 0 HH TYR A 35 101.041 5.001 -8.975 1.00 0.00 H new ATOM 276 N PRO A 36 93.269 2.658 -12.828 1.00 0.00 N ATOM 277 CA PRO A 36 91.971 2.066 -13.109 1.00 0.00 C ATOM 278 C PRO A 36 91.360 1.434 -11.862 1.00 0.00 C ATOM 279 O PRO A 36 90.970 0.266 -11.890 1.00 0.00 O ATOM 280 CB PRO A 36 92.286 1.003 -14.160 1.00 0.00 C ATOM 281 CG PRO A 36 93.705 0.626 -13.906 1.00 0.00 C ATOM 282 CD PRO A 36 94.383 1.863 -13.378 1.00 0.00 C ATOM 0 HA PRO A 36 91.240 2.801 -13.446 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.624 0.142 -14.063 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.155 1.393 -15.169 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.768 -0.189 -13.185 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.185 0.280 -14.821 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.120 1.621 -12.612 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.908 2.401 -14.167 1.00 0.00 H new ATOM 290 N HIS A 37 91.313 2.204 -10.757 1.00 0.00 N ATOM 291 CA HIS A 37 90.780 1.724 -9.488 1.00 0.00 C ATOM 292 C HIS A 37 91.905 1.155 -8.667 1.00 0.00 C ATOM 293 O HIS A 37 93.058 1.167 -9.084 1.00 0.00 O ATOM 294 CB HIS A 37 89.698 0.651 -9.665 1.00 0.00 C ATOM 295 CG HIS A 37 88.733 0.924 -10.781 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.292 -0.081 -11.609 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.168 2.092 -11.166 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.475 0.494 -12.472 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.369 1.811 -12.244 1.00 0.00 N ATOM 0 H HIS A 37 91.644 3.169 -10.729 1.00 0.00 H new ATOM 0 HA HIS A 37 90.316 2.574 -8.988 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.181 -0.309 -9.845 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.140 0.557 -8.733 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.318 3.060 -10.711 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.957 -0.030 -13.262 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.803 2.476 -12.771 1.00 0.00 H new ATOM 307 N HIS A 38 91.558 0.621 -7.520 1.00 0.00 N ATOM 308 CA HIS A 38 92.550 -0.005 -6.649 1.00 0.00 C ATOM 309 C HIS A 38 92.068 -1.368 -6.173 1.00 0.00 C ATOM 310 O HIS A 38 91.000 -1.496 -5.574 1.00 0.00 O ATOM 311 CB HIS A 38 92.937 0.898 -5.470 1.00 0.00 C ATOM 312 CG HIS A 38 91.798 1.382 -4.631 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.133 2.568 -4.847 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.258 0.845 -3.513 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.230 2.717 -3.863 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.265 1.696 -3.018 1.00 0.00 N ATOM 0 H HIS A 38 90.603 0.602 -7.161 1.00 0.00 H new ATOM 0 HA HIS A 38 93.455 -0.153 -7.239 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.631 0.353 -4.830 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.473 1.764 -5.858 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.549 -0.096 -3.071 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.561 3.560 -3.772 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.691 1.560 -2.186 1.00 0.00 H new ATOM 324 N ARG A 39 92.859 -2.389 -6.491 1.00 0.00 N ATOM 325 CA ARG A 39 92.532 -3.769 -6.151 1.00 0.00 C ATOM 326 C ARG A 39 92.383 -3.984 -4.648 1.00 0.00 C ATOM 327 O ARG A 39 91.642 -4.869 -4.225 1.00 0.00 O ATOM 328 CB ARG A 39 93.608 -4.708 -6.699 1.00 0.00 C ATOM 329 CG ARG A 39 93.648 -4.769 -8.220 1.00 0.00 C ATOM 330 CD ARG A 39 94.817 -3.976 -8.783 1.00 0.00 C ATOM 331 NE ARG A 39 95.495 -4.690 -9.865 1.00 0.00 N ATOM 332 CZ ARG A 39 95.435 -4.336 -11.150 1.00 0.00 C ATOM 333 NH1 ARG A 39 94.721 -3.283 -11.531 1.00 0.00 N ATOM 334 NH2 ARG A 39 96.089 -5.045 -12.059 1.00 0.00 N ATOM 0 H ARG A 39 93.742 -2.283 -6.990 1.00 0.00 H new ATOM 0 HA ARG A 39 91.568 -3.991 -6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 39 94.582 -4.385 -6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 39 93.436 -5.711 -6.308 1.00 0.00 H new ATOM 0 HG2 ARG A 39 93.725 -5.808 -8.541 1.00 0.00 H new ATOM 0 HG3 ARG A 39 92.714 -4.378 -8.625 1.00 0.00 H new ATOM 0 HD2 ARG A 39 94.459 -3.015 -9.152 1.00 0.00 H new ATOM 0 HD3 ARG A 39 95.530 -3.766 -7.985 1.00 0.00 H new ATOM 0 HE ARG A 39 96.049 -5.511 -9.621 1.00 0.00 H new ATOM 0 HH11 ARG A 39 94.211 -2.735 -10.838 1.00 0.00 H new ATOM 0 HH12 ARG A 39 94.683 -3.022 -12.516 1.00 0.00 H new ATOM 0 HH21 ARG A 39 96.636 -5.858 -11.775 1.00 0.00 H new ATOM 0 HH22 ARG A 39 96.046 -4.778 -13.042 1.00 0.00 H new ATOM 348 N SER A 40 93.079 -3.185 -3.836 1.00 0.00 N ATOM 349 CA SER A 40 92.993 -3.342 -2.383 1.00 0.00 C ATOM 350 C SER A 40 93.971 -2.440 -1.639 1.00 0.00 C ATOM 351 O SER A 40 94.943 -2.920 -1.052 1.00 0.00 O ATOM 352 CB SER A 40 93.256 -4.801 -1.979 1.00 0.00 C ATOM 353 OG SER A 40 92.523 -5.151 -0.816 1.00 0.00 O ATOM 0 H SER A 40 93.697 -2.437 -4.152 1.00 0.00 H new ATOM 0 HA SER A 40 91.981 -3.051 -2.102 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.980 -5.464 -2.799 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.321 -4.945 -1.798 1.00 0.00 H new ATOM 0 HG SER A 40 92.444 -6.126 -0.760 1.00 0.00 H new ATOM 359 N LEU A 41 93.693 -1.141 -1.629 1.00 0.00 N ATOM 360 CA LEU A 41 94.539 -0.182 -0.917 1.00 0.00 C ATOM 361 C LEU A 41 95.783 0.175 -1.719 1.00 0.00 C ATOM 362 O LEU A 41 96.420 1.196 -1.454 1.00 0.00 O ATOM 363 CB LEU A 41 94.950 -0.717 0.458 1.00 0.00 C ATOM 364 CG LEU A 41 93.859 -1.478 1.214 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.408 -2.779 1.788 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.271 -0.613 2.317 1.00 0.00 C ATOM 0 H LEU A 41 92.891 -0.726 -2.104 1.00 0.00 H new ATOM 0 HA LEU A 41 93.944 0.721 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.809 -1.376 0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.279 0.121 1.073 1.00 0.00 H new ATOM 0 HG LEU A 41 93.064 -1.725 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.616 -3.304 2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.778 -3.407 0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.224 -2.557 2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.497 -1.171 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.057 -0.333 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 41 92.837 0.287 1.881 1.00 0.00 H new ATOM 378 N SER A 42 96.123 -0.647 -2.712 1.00 0.00 N ATOM 379 CA SER A 42 97.284 -0.373 -3.548 1.00 0.00 C ATOM 380 C SER A 42 97.241 1.073 -4.034 1.00 0.00 C ATOM 381 O SER A 42 98.267 1.667 -4.363 1.00 0.00 O ATOM 382 CB SER A 42 97.325 -1.332 -4.739 1.00 0.00 C ATOM 383 OG SER A 42 96.502 -2.464 -4.513 1.00 0.00 O ATOM 0 H SER A 42 95.615 -1.498 -2.953 1.00 0.00 H new ATOM 0 HA SER A 42 98.187 -0.523 -2.956 1.00 0.00 H new ATOM 0 HB2 SER A 42 96.995 -0.813 -5.639 1.00 0.00 H new ATOM 0 HB3 SER A 42 98.351 -1.654 -4.915 1.00 0.00 H new ATOM 0 HG SER A 42 96.545 -3.060 -5.290 1.00 0.00 H new ATOM 389 N GLY A 43 96.033 1.634 -4.047 1.00 0.00 N ATOM 390 CA GLY A 43 95.838 2.996 -4.447 1.00 0.00 C ATOM 391 C GLY A 43 95.039 3.728 -3.413 1.00 0.00 C ATOM 392 O GLY A 43 95.596 4.355 -2.512 1.00 0.00 O ATOM 0 H GLY A 43 95.177 1.148 -3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.803 3.484 -4.585 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.323 3.031 -5.407 1.00 0.00 H new ATOM 396 N CYS A 44 93.725 3.615 -3.533 1.00 0.00 N ATOM 397 CA CYS A 44 92.791 4.253 -2.593 1.00 0.00 C ATOM 398 C CYS A 44 93.221 5.700 -2.298 1.00 0.00 C ATOM 399 O CYS A 44 94.272 5.927 -1.697 1.00 0.00 O ATOM 400 CB CYS A 44 92.721 3.450 -1.289 1.00 0.00 C ATOM 401 SG CYS A 44 91.111 3.547 -0.436 1.00 0.00 S ATOM 0 H CYS A 44 93.270 3.085 -4.276 1.00 0.00 H new ATOM 0 HA CYS A 44 91.802 4.272 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.942 2.405 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.499 3.806 -0.614 1.00 0.00 H new ATOM 0 HG CYS A 44 90.708 2.349 -0.132 1.00 0.00 H new ATOM 406 N PRO A 45 92.422 6.701 -2.725 1.00 0.00 N ATOM 407 CA PRO A 45 92.722 8.123 -2.532 1.00 0.00 C ATOM 408 C PRO A 45 91.941 8.751 -1.391 1.00 0.00 C ATOM 409 O PRO A 45 92.017 9.955 -1.157 1.00 0.00 O ATOM 410 CB PRO A 45 92.183 8.693 -3.833 1.00 0.00 C ATOM 411 CG PRO A 45 90.907 7.938 -4.023 1.00 0.00 C ATOM 412 CD PRO A 45 91.146 6.550 -3.450 1.00 0.00 C ATOM 0 HA PRO A 45 93.772 8.300 -2.300 1.00 0.00 H new ATOM 0 HB2 PRO A 45 92.011 9.767 -3.763 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.874 8.534 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 45 90.082 8.433 -3.512 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.641 7.883 -5.079 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.338 6.244 -2.785 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.215 5.797 -4.235 1.00 0.00 H new ATOM 420 N HIS A 46 91.141 7.941 -0.732 1.00 0.00 N ATOM 421 CA HIS A 46 90.287 8.420 0.328 1.00 0.00 C ATOM 422 C HIS A 46 91.070 8.699 1.622 1.00 0.00 C ATOM 423 O HIS A 46 91.577 9.808 1.809 1.00 0.00 O ATOM 424 CB HIS A 46 89.160 7.410 0.530 1.00 0.00 C ATOM 425 CG HIS A 46 88.592 6.842 -0.751 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.965 7.629 -1.686 1.00 0.00 N ATOM 427 CD2 HIS A 46 88.550 5.551 -1.169 1.00 0.00 C ATOM 428 CE1 HIS A 46 87.558 6.801 -2.638 1.00 0.00 C ATOM 429 NE2 HIS A 46 87.890 5.537 -2.366 1.00 0.00 N ATOM 0 H HIS A 46 91.066 6.940 -0.915 1.00 0.00 H new ATOM 0 HA HIS A 46 89.858 9.381 0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.530 6.589 1.144 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.356 7.889 1.089 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.961 4.696 -0.653 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.024 7.111 -3.524 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.690 4.718 -2.941 1.00 0.00 H new ATOM 437 N LYS A 47 91.167 7.715 2.518 1.00 0.00 N ATOM 438 CA LYS A 47 91.887 7.888 3.770 1.00 0.00 C ATOM 439 C LYS A 47 91.242 8.947 4.656 1.00 0.00 C ATOM 440 O LYS A 47 91.847 9.983 4.935 1.00 0.00 O ATOM 441 CB LYS A 47 93.343 8.257 3.492 1.00 0.00 C ATOM 442 CG LYS A 47 94.311 7.635 4.479 1.00 0.00 C ATOM 443 CD LYS A 47 95.756 7.799 4.032 1.00 0.00 C ATOM 444 CE LYS A 47 96.370 6.472 3.616 1.00 0.00 C ATOM 445 NZ LYS A 47 97.286 6.622 2.452 1.00 0.00 N ATOM 0 H LYS A 47 90.754 6.791 2.395 1.00 0.00 H new ATOM 0 HA LYS A 47 91.846 6.939 4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.606 7.938 2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.449 9.341 3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 47 94.179 8.096 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.084 6.575 4.593 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.802 8.499 3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 47 96.341 8.232 4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 47 96.919 6.047 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.576 5.768 3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.683 5.694 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.758 7.003 1.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 98.058 7.273 2.699 1.00 0.00 H new ATOM 459 N ASP A 48 90.022 8.681 5.124 1.00 0.00 N ATOM 460 CA ASP A 48 89.339 9.633 6.006 1.00 0.00 C ATOM 461 C ASP A 48 88.808 8.946 7.261 1.00 0.00 C ATOM 462 O ASP A 48 88.329 9.610 8.182 1.00 0.00 O ATOM 463 CB ASP A 48 88.205 10.353 5.275 1.00 0.00 C ATOM 464 CG ASP A 48 87.937 11.735 5.842 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.912 12.426 6.207 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.754 12.125 5.922 1.00 0.00 O ATOM 0 H ASP A 48 89.494 7.834 4.914 1.00 0.00 H new ATOM 0 HA ASP A 48 90.076 10.376 6.310 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.455 10.439 4.218 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.297 9.754 5.340 1.00 0.00 H new ATOM 471 N ARG A 49 88.919 7.620 7.310 1.00 0.00 N ATOM 472 CA ARG A 49 88.471 6.861 8.478 1.00 0.00 C ATOM 473 C ARG A 49 86.985 7.076 8.788 1.00 0.00 C ATOM 474 O ARG A 49 86.566 8.190 9.099 1.00 0.00 O ATOM 475 CB ARG A 49 89.299 7.257 9.701 1.00 0.00 C ATOM 476 CG ARG A 49 88.933 6.483 10.957 1.00 0.00 C ATOM 477 CD ARG A 49 89.566 7.090 12.198 1.00 0.00 C ATOM 478 NE ARG A 49 89.327 6.270 13.386 1.00 0.00 N ATOM 479 CZ ARG A 49 88.354 6.495 14.267 1.00 0.00 C ATOM 480 NH1 ARG A 49 87.527 7.524 14.114 1.00 0.00 N ATOM 481 NH2 ARG A 49 88.203 5.686 15.306 1.00 0.00 N ATOM 0 H ARG A 49 89.312 7.051 6.560 1.00 0.00 H new ATOM 0 HA ARG A 49 88.611 5.806 8.244 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.355 7.100 9.481 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.168 8.323 9.889 1.00 0.00 H new ATOM 0 HG2 ARG A 49 87.849 6.468 11.072 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.257 5.447 10.853 1.00 0.00 H new ATOM 0 HD2 ARG A 49 90.639 7.200 12.042 1.00 0.00 H new ATOM 0 HD3 ARG A 49 89.163 8.090 12.359 1.00 0.00 H new ATOM 0 HE ARG A 49 89.945 5.475 13.550 1.00 0.00 H new ATOM 0 HH11 ARG A 49 87.634 8.150 13.316 1.00 0.00 H new ATOM 0 HH12 ARG A 49 86.785 7.688 14.795 1.00 0.00 H new ATOM 0 HH21 ARG A 49 88.832 4.892 15.430 1.00 0.00 H new ATOM 0 HH22 ARG A 49 87.458 5.857 15.982 1.00 0.00 H new ATOM 495 N VAL A 50 86.215 5.983 8.727 1.00 0.00 N ATOM 496 CA VAL A 50 84.771 5.978 9.020 1.00 0.00 C ATOM 497 C VAL A 50 83.911 6.021 7.749 1.00 0.00 C ATOM 498 O VAL A 50 83.300 5.013 7.397 1.00 0.00 O ATOM 499 CB VAL A 50 84.336 7.087 10.012 1.00 0.00 C ATOM 500 CG1 VAL A 50 82.874 6.912 10.394 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.219 7.071 11.251 1.00 0.00 C ATOM 0 H VAL A 50 86.578 5.065 8.470 1.00 0.00 H new ATOM 0 HA VAL A 50 84.593 5.023 9.515 1.00 0.00 H new ATOM 0 HB VAL A 50 84.451 8.054 9.523 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.583 7.698 11.091 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.254 6.973 9.499 1.00 0.00 H new ATOM 0 HG13 VAL A 50 82.735 5.939 10.866 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.899 7.856 11.936 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.136 6.103 11.745 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.256 7.243 10.961 1.00 0.00 H new ATOM 511 N PRO A 51 83.830 7.161 7.029 1.00 0.00 N ATOM 512 CA PRO A 51 83.020 7.232 5.816 1.00 0.00 C ATOM 513 C PRO A 51 83.678 6.504 4.647 1.00 0.00 C ATOM 514 O PRO A 51 84.755 5.927 4.791 1.00 0.00 O ATOM 515 CB PRO A 51 82.897 8.730 5.532 1.00 0.00 C ATOM 516 CG PRO A 51 84.029 9.384 6.248 1.00 0.00 C ATOM 517 CD PRO A 51 84.500 8.441 7.325 1.00 0.00 C ATOM 0 HA PRO A 51 82.052 6.747 5.945 1.00 0.00 H new ATOM 0 HB2 PRO A 51 82.947 8.928 4.461 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.940 9.115 5.883 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.840 9.608 5.555 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.710 10.331 6.683 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.584 8.332 7.308 1.00 0.00 H new ATOM 0 HD3 PRO A 51 84.232 8.807 8.316 1.00 0.00 H new ATOM 525 N PRO A 52 83.035 6.504 3.468 1.00 0.00 N ATOM 526 CA PRO A 52 83.573 5.829 2.286 1.00 0.00 C ATOM 527 C PRO A 52 85.001 6.261 1.967 1.00 0.00 C ATOM 528 O PRO A 52 85.215 7.304 1.352 1.00 0.00 O ATOM 529 CB PRO A 52 82.627 6.268 1.167 1.00 0.00 C ATOM 530 CG PRO A 52 81.348 6.585 1.856 1.00 0.00 C ATOM 531 CD PRO A 52 81.733 7.145 3.197 1.00 0.00 C ATOM 0 HA PRO A 52 83.625 4.749 2.425 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.017 7.137 0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.494 5.478 0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.764 7.306 1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.732 5.693 1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.817 8.231 3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.996 6.900 3.962 1.00 0.00 H new ATOM 539 N GLU A 53 85.981 5.458 2.382 1.00 0.00 N ATOM 540 CA GLU A 53 87.366 5.773 2.122 1.00 0.00 C ATOM 541 C GLU A 53 88.218 4.514 1.983 1.00 0.00 C ATOM 542 O GLU A 53 88.173 3.849 0.959 1.00 0.00 O ATOM 543 CB GLU A 53 87.910 6.704 3.205 1.00 0.00 C ATOM 544 CG GLU A 53 87.289 8.087 3.169 1.00 0.00 C ATOM 545 CD GLU A 53 86.065 8.194 4.048 1.00 0.00 C ATOM 546 OE1 GLU A 53 86.169 7.864 5.245 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.003 8.612 3.540 1.00 0.00 O ATOM 0 H GLU A 53 85.832 4.590 2.897 1.00 0.00 H new ATOM 0 HA GLU A 53 87.420 6.293 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.731 6.257 4.183 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.990 6.794 3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.028 8.822 3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.018 8.334 2.142 1.00 0.00 H new ATOM 554 N ILE A 54 89.009 4.201 2.994 1.00 0.00 N ATOM 555 CA ILE A 54 89.861 3.006 2.946 1.00 0.00 C ATOM 556 C ILE A 54 89.489 2.032 4.059 1.00 0.00 C ATOM 557 O ILE A 54 89.872 0.862 4.024 1.00 0.00 O ATOM 558 CB ILE A 54 91.372 3.334 3.055 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.653 4.776 2.617 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.186 2.341 2.227 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.121 5.093 2.421 1.00 0.00 C ATOM 0 H ILE A 54 89.086 4.745 3.853 1.00 0.00 H new ATOM 0 HA ILE A 54 89.684 2.553 1.970 1.00 0.00 H new ATOM 0 HB ILE A 54 91.673 3.242 4.099 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.124 4.970 1.684 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.243 5.456 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.246 2.581 2.311 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.012 1.330 2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.881 2.403 1.182 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.231 6.132 2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.656 4.935 3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.535 4.440 1.652 1.00 0.00 H new ATOM 573 N LEU A 55 88.736 2.536 5.039 1.00 0.00 N ATOM 574 CA LEU A 55 88.277 1.742 6.191 1.00 0.00 C ATOM 575 C LEU A 55 89.287 0.673 6.642 1.00 0.00 C ATOM 576 O LEU A 55 88.900 -0.368 7.172 1.00 0.00 O ATOM 577 CB LEU A 55 86.938 1.075 5.862 1.00 0.00 C ATOM 578 CG LEU A 55 85.700 1.938 6.126 1.00 0.00 C ATOM 579 CD1 LEU A 55 84.431 1.178 5.770 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.664 2.392 7.579 1.00 0.00 C ATOM 0 H LEU A 55 88.425 3.507 5.060 1.00 0.00 H new ATOM 0 HA LEU A 55 88.166 2.439 7.021 1.00 0.00 H new ATOM 0 HB2 LEU A 55 86.943 0.785 4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.854 0.158 6.445 1.00 0.00 H new ATOM 0 HG LEU A 55 85.757 2.823 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 55 83.563 1.808 5.965 1.00 0.00 H new ATOM 0 HD12 LEU A 55 84.453 0.907 4.715 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.366 0.274 6.376 1.00 0.00 H new ATOM 0 HD21 LEU A 55 84.778 3.004 7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.632 1.520 8.232 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.556 2.978 7.799 1.00 0.00 H new