USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 421 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 47 LYS NZ :NH3+ -160:sc= -0.0783 (180deg=-0.517) USER MOD Set 1.2: A 48 SER OG : rot 180:sc= -0.0342 USER MOD Set 2.1: A 33 LYS NZ :NH3+ 165:sc= -0.877 (180deg=-1.54) USER MOD Set 2.2: A 35 ASN : amide:sc= -0.937 K(o=-1.8,f=-6) USER MOD Single : A 8 GLN : amide:sc= -6.55! C(o=-6.5!,f=-6.1!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.361 USER MOD Single : A 11 GLN : amide:sc= -0.193 K(o=-0.19,f=-4!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 15 SER OG : rot -142:sc= -0.0519 USER MOD Single : A 16 SER OG : rot -36:sc= 0.755 USER MOD Single : A 19 LYS NZ :NH3+ -121:sc= -1.54 (180deg=-4.4!) USER MOD Single : A 20 THR OG1 : rot -151:sc= -0.723 USER MOD Single : A 23 THR OG1 : rot 106:sc= 0.377 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.257 F(o=-1,f=-0.26) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -0.028 (180deg=-0.263) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 47:sc= 0.855 USER MOD Single : A 44 THR OG1 : rot -14:sc= -0.0608 USER MOD Single : A 49 LYS NZ :NH3+ 163:sc= -0.0541 (180deg=-0.457) USER MOD Single : A 51 SER OG : rot 100:sc= 0.197 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= -0.379 K(o=-0.38,f=-1.6) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00269 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N VAL A 3 37.281 18.676 -7.846 1.00 0.00 N ATOM 38 CA VAL A 3 36.967 18.741 -6.392 1.00 0.00 C ATOM 39 C VAL A 3 38.126 18.171 -5.573 1.00 0.00 C ATOM 40 O VAL A 3 38.867 17.320 -6.027 1.00 0.00 O ATOM 41 CB VAL A 3 35.657 17.941 -6.180 1.00 0.00 C ATOM 42 CG1 VAL A 3 35.211 17.997 -4.710 1.00 0.00 C ATOM 43 CG2 VAL A 3 34.543 18.516 -7.092 1.00 0.00 C ATOM 0 HA VAL A 3 36.831 19.769 -6.057 1.00 0.00 H new ATOM 0 HB VAL A 3 35.841 16.899 -6.441 1.00 0.00 H new ATOM 0 HG11 VAL A 3 34.289 17.428 -4.587 1.00 0.00 H new ATOM 0 HG12 VAL A 3 35.989 17.569 -4.077 1.00 0.00 H new ATOM 0 HG13 VAL A 3 35.038 19.034 -4.421 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.622 17.952 -6.942 1.00 0.00 H new ATOM 0 HG22 VAL A 3 34.372 19.563 -6.842 1.00 0.00 H new ATOM 0 HG23 VAL A 3 34.850 18.438 -8.135 1.00 0.00 H new ATOM 53 N CYS A 4 38.219 18.688 -4.378 1.00 0.00 N ATOM 54 CA CYS A 4 39.279 18.278 -3.414 1.00 0.00 C ATOM 55 C CYS A 4 38.660 17.731 -2.112 1.00 0.00 C ATOM 56 O CYS A 4 37.460 17.788 -1.923 1.00 0.00 O ATOM 57 CB CYS A 4 40.114 19.476 -3.070 1.00 0.00 C ATOM 58 SG CYS A 4 41.060 20.382 -4.312 1.00 0.00 S ATOM 0 H CYS A 4 37.583 19.400 -4.020 1.00 0.00 H new ATOM 0 HA CYS A 4 39.883 17.498 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.447 20.197 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.825 19.154 -2.309 1.00 0.00 H new ATOM 63 N PRO A 5 39.507 17.213 -1.250 1.00 0.00 N ATOM 64 CA PRO A 5 39.263 17.156 0.196 1.00 0.00 C ATOM 65 C PRO A 5 39.851 18.358 0.961 1.00 0.00 C ATOM 66 O PRO A 5 40.489 19.217 0.375 1.00 0.00 O ATOM 67 CB PRO A 5 40.014 15.878 0.630 1.00 0.00 C ATOM 68 CG PRO A 5 40.811 15.433 -0.569 1.00 0.00 C ATOM 69 CD PRO A 5 40.807 16.596 -1.533 1.00 0.00 C ATOM 0 HA PRO A 5 38.194 17.165 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 5 40.667 16.079 1.479 1.00 0.00 H new ATOM 0 HB3 PRO A 5 39.315 15.102 0.943 1.00 0.00 H new ATOM 0 HG2 PRO A 5 41.829 15.168 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 5 40.367 14.548 -1.025 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.634 17.282 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 5 40.888 16.269 -2.570 1.00 0.00 H new ATOM 77 N PRO A 6 39.618 18.371 2.253 1.00 0.00 N ATOM 78 CA PRO A 6 40.290 19.295 3.183 1.00 0.00 C ATOM 79 C PRO A 6 41.808 19.193 3.103 1.00 0.00 C ATOM 80 O PRO A 6 42.350 18.106 3.161 1.00 0.00 O ATOM 81 CB PRO A 6 39.821 18.829 4.558 1.00 0.00 C ATOM 82 CG PRO A 6 39.285 17.453 4.329 1.00 0.00 C ATOM 83 CD PRO A 6 38.676 17.499 2.984 1.00 0.00 C ATOM 0 HA PRO A 6 40.048 20.334 2.957 1.00 0.00 H new ATOM 0 HB2 PRO A 6 40.642 18.820 5.275 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.054 19.491 4.960 1.00 0.00 H new ATOM 0 HG2 PRO A 6 40.078 16.707 4.378 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.549 17.185 5.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.603 16.509 2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 6 37.668 17.914 3.006 1.00 0.00 H new ATOM 91 N GLY A 7 42.413 20.339 2.980 1.00 0.00 N ATOM 92 CA GLY A 7 43.901 20.415 2.886 1.00 0.00 C ATOM 93 C GLY A 7 44.393 20.521 1.436 1.00 0.00 C ATOM 94 O GLY A 7 45.575 20.703 1.224 1.00 0.00 O ATOM 0 H GLY A 7 41.936 21.240 2.940 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.254 21.278 3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.337 19.531 3.351 1.00 0.00 H new ATOM 98 N GLN A 8 43.503 20.410 0.477 1.00 0.00 N ATOM 99 CA GLN A 8 43.933 20.507 -0.956 1.00 0.00 C ATOM 100 C GLN A 8 42.991 21.468 -1.685 1.00 0.00 C ATOM 101 O GLN A 8 41.888 21.729 -1.246 1.00 0.00 O ATOM 102 CB GLN A 8 43.847 19.137 -1.704 1.00 0.00 C ATOM 103 CG GLN A 8 44.588 17.947 -1.027 1.00 0.00 C ATOM 104 CD GLN A 8 43.889 17.473 0.265 1.00 0.00 C ATOM 105 OE1 GLN A 8 42.829 17.934 0.627 1.00 0.00 O ATOM 106 NE2 GLN A 8 44.433 16.543 1.000 1.00 0.00 N ATOM 0 H GLN A 8 42.505 20.258 0.623 1.00 0.00 H new ATOM 0 HA GLN A 8 44.969 20.846 -0.957 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.796 18.870 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 8 44.250 19.267 -2.708 1.00 0.00 H new ATOM 0 HG2 GLN A 8 44.650 17.115 -1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 8 45.610 18.245 -0.795 1.00 0.00 H new ATOM 0 HE21 GLN A 8 45.325 16.132 0.725 1.00 0.00 H new ATOM 0 HE22 GLN A 8 43.966 16.226 1.850 1.00 0.00 H new ATOM 115 N THR A 9 43.485 21.959 -2.790 1.00 0.00 N ATOM 116 CA THR A 9 42.723 22.914 -3.648 1.00 0.00 C ATOM 117 C THR A 9 43.031 22.644 -5.119 1.00 0.00 C ATOM 118 O THR A 9 43.937 21.903 -5.452 1.00 0.00 O ATOM 119 CB THR A 9 43.129 24.351 -3.256 1.00 0.00 C ATOM 120 OG1 THR A 9 42.457 25.226 -4.152 1.00 0.00 O ATOM 121 CG2 THR A 9 44.637 24.605 -3.466 1.00 0.00 C ATOM 0 H THR A 9 44.414 21.730 -3.144 1.00 0.00 H new ATOM 0 HA THR A 9 41.650 22.788 -3.500 1.00 0.00 H new ATOM 0 HB THR A 9 42.881 24.506 -2.206 1.00 0.00 H new ATOM 0 HG1 THR A 9 42.686 26.154 -3.937 1.00 0.00 H new ATOM 0 HG21 THR A 9 44.877 25.628 -3.177 1.00 0.00 H new ATOM 0 HG22 THR A 9 45.212 23.911 -2.853 1.00 0.00 H new ATOM 0 HG23 THR A 9 44.888 24.456 -4.516 1.00 0.00 H new ATOM 129 N PHE A 10 42.245 23.275 -5.950 1.00 0.00 N ATOM 130 CA PHE A 10 42.404 23.130 -7.427 1.00 0.00 C ATOM 131 C PHE A 10 43.790 23.666 -7.788 1.00 0.00 C ATOM 132 O PHE A 10 44.317 24.511 -7.088 1.00 0.00 O ATOM 133 CB PHE A 10 41.300 23.939 -8.125 1.00 0.00 C ATOM 134 CG PHE A 10 41.456 23.847 -9.652 1.00 0.00 C ATOM 135 CD1 PHE A 10 41.471 22.619 -10.284 1.00 0.00 C ATOM 136 CD2 PHE A 10 41.581 24.995 -10.412 1.00 0.00 C ATOM 137 CE1 PHE A 10 41.608 22.541 -11.651 1.00 0.00 C ATOM 138 CE2 PHE A 10 41.718 24.916 -11.780 1.00 0.00 C ATOM 139 CZ PHE A 10 41.731 23.688 -12.401 1.00 0.00 C ATOM 0 H PHE A 10 41.487 23.895 -5.663 1.00 0.00 H new ATOM 0 HA PHE A 10 42.317 22.091 -7.746 1.00 0.00 H new ATOM 0 HB2 PHE A 10 40.321 23.562 -7.829 1.00 0.00 H new ATOM 0 HB3 PHE A 10 41.349 24.981 -7.810 1.00 0.00 H new ATOM 0 HD1 PHE A 10 41.375 21.715 -9.702 1.00 0.00 H new ATOM 0 HD2 PHE A 10 41.571 25.961 -9.929 1.00 0.00 H new ATOM 0 HE1 PHE A 10 41.619 21.576 -12.137 1.00 0.00 H new ATOM 0 HE2 PHE A 10 41.815 25.818 -12.366 1.00 0.00 H new ATOM 0 HZ PHE A 10 41.837 23.625 -13.474 1.00 0.00 H new ATOM 149 N GLN A 11 44.345 23.172 -8.864 1.00 0.00 N ATOM 150 CA GLN A 11 45.698 23.647 -9.264 1.00 0.00 C ATOM 151 C GLN A 11 45.834 23.435 -10.772 1.00 0.00 C ATOM 152 O GLN A 11 45.293 22.492 -11.314 1.00 0.00 O ATOM 153 CB GLN A 11 46.693 22.825 -8.407 1.00 0.00 C ATOM 154 CG GLN A 11 48.144 23.290 -8.584 1.00 0.00 C ATOM 155 CD GLN A 11 49.017 22.549 -7.554 1.00 0.00 C ATOM 156 OE1 GLN A 11 49.982 21.893 -7.888 1.00 0.00 O ATOM 157 NE2 GLN A 11 48.704 22.633 -6.285 1.00 0.00 N ATOM 0 H GLN A 11 43.926 22.470 -9.474 1.00 0.00 H new ATOM 0 HA GLN A 11 45.888 24.706 -9.088 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.415 22.905 -7.356 1.00 0.00 H new ATOM 0 HB3 GLN A 11 46.617 21.772 -8.678 1.00 0.00 H new ATOM 0 HG2 GLN A 11 48.490 23.080 -9.596 1.00 0.00 H new ATOM 0 HG3 GLN A 11 48.218 24.368 -8.439 1.00 0.00 H new ATOM 0 HE21 GLN A 11 47.895 23.182 -5.995 1.00 0.00 H new ATOM 0 HE22 GLN A 11 49.269 22.150 -5.587 1.00 0.00 H new ATOM 166 N THR A 12 46.562 24.326 -11.395 1.00 0.00 N ATOM 167 CA THR A 12 46.777 24.248 -12.873 1.00 0.00 C ATOM 168 C THR A 12 47.836 23.210 -13.223 1.00 0.00 C ATOM 169 O THR A 12 47.648 22.427 -14.135 1.00 0.00 O ATOM 170 CB THR A 12 47.223 25.635 -13.398 1.00 0.00 C ATOM 171 OG1 THR A 12 48.427 25.941 -12.706 1.00 0.00 O ATOM 172 CG2 THR A 12 46.258 26.741 -12.958 1.00 0.00 C ATOM 0 H THR A 12 47.022 25.113 -10.938 1.00 0.00 H new ATOM 0 HA THR A 12 45.839 23.950 -13.342 1.00 0.00 H new ATOM 0 HB THR A 12 47.292 25.595 -14.485 1.00 0.00 H new ATOM 0 HG1 THR A 12 48.761 26.814 -13.000 1.00 0.00 H new ATOM 0 HG21 THR A 12 46.603 27.700 -13.345 1.00 0.00 H new ATOM 0 HG22 THR A 12 45.262 26.530 -13.346 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.222 26.781 -11.869 1.00 0.00 H new ATOM 180 N CYS A 13 48.914 23.240 -12.481 1.00 0.00 N ATOM 181 CA CYS A 13 50.014 22.277 -12.727 1.00 0.00 C ATOM 182 C CYS A 13 50.045 21.242 -11.619 1.00 0.00 C ATOM 183 O CYS A 13 50.491 21.502 -10.519 1.00 0.00 O ATOM 184 CB CYS A 13 51.354 22.993 -12.765 1.00 0.00 C ATOM 185 SG CYS A 13 52.720 21.848 -13.081 1.00 0.00 S ATOM 0 H CYS A 13 49.074 23.894 -11.715 1.00 0.00 H new ATOM 0 HA CYS A 13 49.837 21.794 -13.688 1.00 0.00 H new ATOM 0 HB2 CYS A 13 51.335 23.759 -13.540 1.00 0.00 H new ATOM 0 HB3 CYS A 13 51.520 23.504 -11.817 1.00 0.00 H new ATOM 190 N ALA A 14 49.554 20.086 -11.970 1.00 0.00 N ATOM 191 CA ALA A 14 49.512 18.969 -10.994 1.00 0.00 C ATOM 192 C ALA A 14 49.442 17.611 -11.689 1.00 0.00 C ATOM 193 O ALA A 14 48.476 17.319 -12.358 1.00 0.00 O ATOM 194 CB ALA A 14 48.291 19.232 -10.109 1.00 0.00 C ATOM 0 H ALA A 14 49.180 19.869 -12.894 1.00 0.00 H new ATOM 0 HA ALA A 14 50.423 18.930 -10.397 1.00 0.00 H new ATOM 0 HB1 ALA A 14 48.204 18.440 -9.365 1.00 0.00 H new ATOM 0 HB2 ALA A 14 48.406 20.192 -9.606 1.00 0.00 H new ATOM 0 HB3 ALA A 14 47.392 19.251 -10.725 1.00 0.00 H new ATOM 200 N SER A 15 50.470 16.817 -11.509 1.00 0.00 N ATOM 201 CA SER A 15 50.529 15.456 -12.136 1.00 0.00 C ATOM 202 C SER A 15 49.547 14.515 -11.391 1.00 0.00 C ATOM 203 O SER A 15 48.454 14.912 -11.036 1.00 0.00 O ATOM 204 CB SER A 15 51.992 14.961 -12.025 1.00 0.00 C ATOM 205 OG SER A 15 52.077 13.759 -12.779 1.00 0.00 O ATOM 0 H SER A 15 51.285 17.058 -10.945 1.00 0.00 H new ATOM 0 HA SER A 15 50.235 15.476 -13.185 1.00 0.00 H new ATOM 0 HB2 SER A 15 52.684 15.710 -12.411 1.00 0.00 H new ATOM 0 HB3 SER A 15 52.262 14.784 -10.984 1.00 0.00 H new ATOM 0 HG SER A 15 52.664 13.124 -12.318 1.00 0.00 H new ATOM 211 N SER A 16 49.974 13.296 -11.181 1.00 0.00 N ATOM 212 CA SER A 16 49.167 12.262 -10.476 1.00 0.00 C ATOM 213 C SER A 16 50.116 11.609 -9.434 1.00 0.00 C ATOM 214 O SER A 16 49.846 10.546 -8.908 1.00 0.00 O ATOM 215 CB SER A 16 48.679 11.243 -11.524 1.00 0.00 C ATOM 216 OG SER A 16 47.885 10.321 -10.793 1.00 0.00 O ATOM 0 H SER A 16 50.890 12.965 -11.484 1.00 0.00 H new ATOM 0 HA SER A 16 48.291 12.668 -9.970 1.00 0.00 H new ATOM 0 HB2 SER A 16 48.099 11.729 -12.308 1.00 0.00 H new ATOM 0 HB3 SER A 16 49.517 10.744 -12.011 1.00 0.00 H new ATOM 0 HG SER A 16 48.276 10.185 -9.905 1.00 0.00 H new ATOM 222 N CYS A 17 51.208 12.297 -9.182 1.00 0.00 N ATOM 223 CA CYS A 17 52.269 11.864 -8.218 1.00 0.00 C ATOM 224 C CYS A 17 52.420 12.809 -6.997 1.00 0.00 C ATOM 225 O CYS A 17 53.437 13.453 -6.827 1.00 0.00 O ATOM 226 CB CYS A 17 53.572 11.743 -9.067 1.00 0.00 C ATOM 227 SG CYS A 17 53.991 13.035 -10.271 1.00 0.00 S ATOM 0 H CYS A 17 51.413 13.189 -9.632 1.00 0.00 H new ATOM 0 HA CYS A 17 52.009 10.913 -7.753 1.00 0.00 H new ATOM 0 HB2 CYS A 17 54.407 11.665 -8.371 1.00 0.00 H new ATOM 0 HB3 CYS A 17 53.520 10.799 -9.609 1.00 0.00 H new ATOM 232 N PRO A 18 51.394 12.850 -6.170 1.00 0.00 N ATOM 233 CA PRO A 18 51.226 13.879 -5.117 1.00 0.00 C ATOM 234 C PRO A 18 52.389 14.001 -4.123 1.00 0.00 C ATOM 235 O PRO A 18 52.984 13.007 -3.751 1.00 0.00 O ATOM 236 CB PRO A 18 49.957 13.434 -4.356 1.00 0.00 C ATOM 237 CG PRO A 18 49.759 12.014 -4.735 1.00 0.00 C ATOM 238 CD PRO A 18 50.257 11.905 -6.139 1.00 0.00 C ATOM 0 HA PRO A 18 51.172 14.862 -5.585 1.00 0.00 H new ATOM 0 HB2 PRO A 18 50.085 13.541 -3.279 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.096 14.041 -4.636 1.00 0.00 H new ATOM 0 HG2 PRO A 18 50.310 11.349 -4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 18 48.708 11.732 -4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 18 50.572 10.889 -6.377 1.00 0.00 H new ATOM 0 HD3 PRO A 18 49.487 12.177 -6.861 1.00 0.00 H new ATOM 246 N LYS A 19 52.653 15.227 -3.741 1.00 0.00 N ATOM 247 CA LYS A 19 53.747 15.516 -2.770 1.00 0.00 C ATOM 248 C LYS A 19 53.131 15.318 -1.393 1.00 0.00 C ATOM 249 O LYS A 19 51.962 15.557 -1.153 1.00 0.00 O ATOM 250 CB LYS A 19 54.253 16.976 -2.911 1.00 0.00 C ATOM 251 CG LYS A 19 53.102 17.971 -2.714 1.00 0.00 C ATOM 252 CD LYS A 19 53.639 19.407 -2.707 1.00 0.00 C ATOM 253 CE LYS A 19 52.432 20.324 -2.606 1.00 0.00 C ATOM 254 NZ LYS A 19 52.849 21.753 -2.541 1.00 0.00 N ATOM 0 H LYS A 19 52.147 16.050 -4.068 1.00 0.00 H new ATOM 0 HA LYS A 19 54.604 14.865 -2.942 1.00 0.00 H new ATOM 0 HB2 LYS A 19 55.035 17.167 -2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 19 54.699 17.118 -3.896 1.00 0.00 H new ATOM 0 HG2 LYS A 19 52.369 17.853 -3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 19 52.588 17.763 -1.776 1.00 0.00 H new ATOM 0 HD2 LYS A 19 54.315 19.563 -1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 19 54.206 19.612 -3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 19 51.781 20.170 -3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 19 51.852 20.070 -1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 52.496 22.178 -1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 53.887 21.813 -2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 52.456 22.267 -3.355 1.00 0.00 H new ATOM 268 N THR A 20 53.994 14.875 -0.538 1.00 0.00 N ATOM 269 CA THR A 20 53.641 14.591 0.873 1.00 0.00 C ATOM 270 C THR A 20 54.758 15.087 1.785 1.00 0.00 C ATOM 271 O THR A 20 55.754 15.606 1.320 1.00 0.00 O ATOM 272 CB THR A 20 53.461 13.085 1.019 1.00 0.00 C ATOM 273 OG1 THR A 20 54.723 12.555 0.648 1.00 0.00 O ATOM 274 CG2 THR A 20 52.500 12.487 -0.038 1.00 0.00 C ATOM 0 H THR A 20 54.971 14.690 -0.767 1.00 0.00 H new ATOM 0 HA THR A 20 52.719 15.101 1.152 1.00 0.00 H new ATOM 0 HB THR A 20 53.088 12.865 2.019 1.00 0.00 H new ATOM 0 HG1 THR A 20 54.603 11.658 0.272 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.412 11.412 0.117 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.518 12.949 0.060 1.00 0.00 H new ATOM 0 HG23 THR A 20 52.893 12.679 -1.037 1.00 0.00 H new ATOM 282 N CYS A 21 54.554 14.913 3.067 1.00 0.00 N ATOM 283 CA CYS A 21 55.591 15.360 4.039 1.00 0.00 C ATOM 284 C CYS A 21 56.913 14.652 3.768 1.00 0.00 C ATOM 285 O CYS A 21 57.948 15.197 4.091 1.00 0.00 O ATOM 286 CB CYS A 21 55.115 15.060 5.456 1.00 0.00 C ATOM 287 SG CYS A 21 53.659 15.945 6.073 1.00 0.00 S ATOM 0 H CYS A 21 53.723 14.486 3.477 1.00 0.00 H new ATOM 0 HA CYS A 21 55.748 16.433 3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 21 54.907 13.992 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 21 55.942 15.264 6.136 1.00 0.00 H new ATOM 292 N GLU A 22 56.870 13.471 3.195 1.00 0.00 N ATOM 293 CA GLU A 22 58.171 12.799 2.926 1.00 0.00 C ATOM 294 C GLU A 22 58.807 13.407 1.657 1.00 0.00 C ATOM 295 O GLU A 22 60.018 13.359 1.556 1.00 0.00 O ATOM 296 CB GLU A 22 57.918 11.234 2.838 1.00 0.00 C ATOM 297 CG GLU A 22 56.888 10.689 1.822 1.00 0.00 C ATOM 298 CD GLU A 22 57.268 10.811 0.332 1.00 0.00 C ATOM 299 OE1 GLU A 22 58.412 11.110 0.028 1.00 0.00 O ATOM 300 OE2 GLU A 22 56.355 10.578 -0.444 1.00 0.00 O ATOM 0 H GLU A 22 56.029 12.966 2.915 1.00 0.00 H new ATOM 0 HA GLU A 22 58.888 12.961 3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 22 58.875 10.759 2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 22 57.612 10.896 3.828 1.00 0.00 H new ATOM 0 HG2 GLU A 22 56.711 9.637 2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 22 55.944 11.211 1.978 1.00 0.00 H new ATOM 307 N THR A 23 58.042 13.956 0.725 1.00 0.00 N ATOM 308 CA THR A 23 58.711 14.549 -0.481 1.00 0.00 C ATOM 309 C THR A 23 59.080 16.006 -0.141 1.00 0.00 C ATOM 310 O THR A 23 60.252 16.273 0.034 1.00 0.00 O ATOM 311 CB THR A 23 57.781 14.556 -1.754 1.00 0.00 C ATOM 312 OG1 THR A 23 56.627 15.319 -1.455 1.00 0.00 O ATOM 313 CG2 THR A 23 57.201 13.182 -2.075 1.00 0.00 C ATOM 0 H THR A 23 57.024 14.016 0.748 1.00 0.00 H new ATOM 0 HA THR A 23 59.584 13.941 -0.718 1.00 0.00 H new ATOM 0 HB THR A 23 58.395 14.927 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.679 16.184 -1.913 1.00 0.00 H new ATOM 0 HG21 THR A 23 56.570 13.251 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 23 58.013 12.479 -2.262 1.00 0.00 H new ATOM 0 HG23 THR A 23 56.605 12.832 -1.232 1.00 0.00 H new ATOM 321 N ARG A 24 58.106 16.898 -0.046 1.00 0.00 N ATOM 322 CA ARG A 24 58.344 18.355 0.274 1.00 0.00 C ATOM 323 C ARG A 24 59.203 19.097 -0.754 1.00 0.00 C ATOM 324 O ARG A 24 59.354 20.303 -0.719 1.00 0.00 O ATOM 325 CB ARG A 24 59.027 18.481 1.632 1.00 0.00 C ATOM 326 CG ARG A 24 58.070 18.053 2.738 1.00 0.00 C ATOM 327 CD ARG A 24 58.752 18.126 4.123 1.00 0.00 C ATOM 328 NE ARG A 24 59.858 17.126 4.188 1.00 0.00 N ATOM 329 CZ ARG A 24 61.106 17.415 3.904 1.00 0.00 C ATOM 330 NH1 ARG A 24 61.453 18.621 3.540 1.00 0.00 N ATOM 331 NH2 ARG A 24 61.986 16.457 3.996 1.00 0.00 N ATOM 0 H ARG A 24 57.122 16.665 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 24 57.356 18.816 0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 24 59.924 17.862 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 24 59.346 19.511 1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 24 57.189 18.694 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 24 57.726 17.036 2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 24 59.144 19.129 4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 24 58.023 17.930 4.910 1.00 0.00 H new ATOM 0 HE ARG A 24 59.633 16.171 4.467 1.00 0.00 H new ATOM 0 HH11 ARG A 24 60.749 19.356 3.473 1.00 0.00 H new ATOM 0 HH12 ARG A 24 62.428 18.828 3.323 1.00 0.00 H new ATOM 0 HH21 ARG A 24 61.694 15.522 4.281 1.00 0.00 H new ATOM 0 HH22 ARG A 24 62.966 16.643 3.783 1.00 0.00 H new ATOM 345 N ASN A 25 59.730 18.313 -1.641 1.00 0.00 N ATOM 346 CA ASN A 25 60.604 18.777 -2.738 1.00 0.00 C ATOM 347 C ASN A 25 59.880 19.697 -3.737 1.00 0.00 C ATOM 348 O ASN A 25 60.484 20.597 -4.290 1.00 0.00 O ATOM 349 CB ASN A 25 61.144 17.507 -3.422 1.00 0.00 C ATOM 350 CG ASN A 25 61.883 16.595 -2.426 1.00 0.00 C ATOM 351 OD1 ASN A 25 62.462 17.111 -1.377 1.00 0.00 O flip ATOM 352 ND2 ASN A 25 61.935 15.394 -2.599 1.00 0.00 N flip ATOM 0 H ASN A 25 59.577 17.304 -1.646 1.00 0.00 H new ATOM 0 HA ASN A 25 61.412 19.391 -2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.318 16.958 -3.874 1.00 0.00 H new ATOM 0 HB3 ASN A 25 61.820 17.788 -4.229 1.00 0.00 H new ATOM 0 HD21 ASN A 25 61.487 14.976 -3.415 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.427 14.803 -1.929 1.00 0.00 H new ATOM 359 N LYS A 26 58.610 19.442 -3.936 1.00 0.00 N ATOM 360 CA LYS A 26 57.770 20.236 -4.870 1.00 0.00 C ATOM 361 C LYS A 26 56.767 21.060 -4.067 1.00 0.00 C ATOM 362 O LYS A 26 56.326 20.676 -3.002 1.00 0.00 O ATOM 363 CB LYS A 26 56.971 19.312 -5.836 1.00 0.00 C ATOM 364 CG LYS A 26 57.843 18.507 -6.841 1.00 0.00 C ATOM 365 CD LYS A 26 58.797 17.514 -6.152 1.00 0.00 C ATOM 366 CE LYS A 26 59.552 16.707 -7.217 1.00 0.00 C ATOM 367 NZ LYS A 26 60.480 15.749 -6.552 1.00 0.00 N ATOM 0 H LYS A 26 58.109 18.687 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 26 58.430 20.878 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 26 56.385 18.610 -5.243 1.00 0.00 H new ATOM 0 HB3 LYS A 26 56.264 19.922 -6.398 1.00 0.00 H new ATOM 0 HG2 LYS A 26 57.191 17.961 -7.523 1.00 0.00 H new ATOM 0 HG3 LYS A 26 58.426 19.202 -7.445 1.00 0.00 H new ATOM 0 HD2 LYS A 26 59.503 18.051 -5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 26 58.234 16.843 -5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 26 58.846 16.167 -7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 26 60.111 17.379 -7.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 60.991 15.203 -7.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 61.162 16.275 -5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 59.935 15.100 -5.948 1.00 0.00 H new ATOM 381 N LEU A 27 56.465 22.186 -4.646 1.00 0.00 N ATOM 382 CA LEU A 27 55.495 23.165 -4.055 1.00 0.00 C ATOM 383 C LEU A 27 54.215 23.134 -4.909 1.00 0.00 C ATOM 384 O LEU A 27 53.518 24.109 -5.110 1.00 0.00 O ATOM 385 CB LEU A 27 56.094 24.600 -4.063 1.00 0.00 C ATOM 386 CG LEU A 27 57.348 24.785 -3.144 1.00 0.00 C ATOM 387 CD1 LEU A 27 58.576 23.949 -3.584 1.00 0.00 C ATOM 388 CD2 LEU A 27 57.739 26.278 -3.135 1.00 0.00 C ATOM 0 H LEU A 27 56.862 22.484 -5.537 1.00 0.00 H new ATOM 0 HA LEU A 27 55.278 22.894 -3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 27 56.367 24.860 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 27 55.323 25.304 -3.750 1.00 0.00 H new ATOM 0 HG LEU A 27 57.067 24.430 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 27 59.404 24.131 -2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 27 58.319 22.890 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 27 58.870 24.238 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 27 58.612 26.422 -2.498 1.00 0.00 H new ATOM 0 HD22 LEU A 27 57.974 26.599 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 27 56.908 26.869 -2.750 1.00 0.00 H new ATOM 400 N VAL A 28 53.991 21.935 -5.365 1.00 0.00 N ATOM 401 CA VAL A 28 52.840 21.533 -6.237 1.00 0.00 C ATOM 402 C VAL A 28 52.638 20.038 -6.109 1.00 0.00 C ATOM 403 O VAL A 28 53.525 19.337 -5.662 1.00 0.00 O ATOM 404 CB VAL A 28 53.103 21.828 -7.746 1.00 0.00 C ATOM 405 CG1 VAL A 28 53.148 23.344 -8.024 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.472 21.233 -8.168 1.00 0.00 C ATOM 0 H VAL A 28 54.610 21.153 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 28 51.972 22.106 -5.912 1.00 0.00 H new ATOM 0 HB VAL A 28 52.287 21.377 -8.311 1.00 0.00 H new ATOM 0 HG11 VAL A 28 53.333 23.514 -9.085 1.00 0.00 H new ATOM 0 HG12 VAL A 28 52.195 23.793 -7.745 1.00 0.00 H new ATOM 0 HG13 VAL A 28 53.948 23.798 -7.439 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.650 21.442 -9.223 1.00 0.00 H new ATOM 0 HG22 VAL A 28 55.264 21.683 -7.570 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.465 20.155 -8.008 1.00 0.00 H new ATOM 416 N LEU A 29 51.470 19.611 -6.520 1.00 0.00 N ATOM 417 CA LEU A 29 51.080 18.166 -6.485 1.00 0.00 C ATOM 418 C LEU A 29 52.313 17.335 -6.829 1.00 0.00 C ATOM 419 O LEU A 29 52.690 16.410 -6.139 1.00 0.00 O ATOM 420 CB LEU A 29 49.930 18.025 -7.505 1.00 0.00 C ATOM 421 CG LEU A 29 49.294 16.595 -7.685 1.00 0.00 C ATOM 422 CD1 LEU A 29 50.271 15.521 -8.215 1.00 0.00 C ATOM 423 CD2 LEU A 29 48.657 16.132 -6.364 1.00 0.00 C ATOM 0 H LEU A 29 50.746 20.226 -6.891 1.00 0.00 H new ATOM 0 HA LEU A 29 50.734 17.814 -5.513 1.00 0.00 H new ATOM 0 HB2 LEU A 29 49.136 18.713 -7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 29 50.299 18.355 -8.476 1.00 0.00 H new ATOM 0 HG LEU A 29 48.532 16.703 -8.457 1.00 0.00 H new ATOM 0 HD11 LEU A 29 49.749 14.569 -8.308 1.00 0.00 H new ATOM 0 HD12 LEU A 29 50.650 15.824 -9.191 1.00 0.00 H new ATOM 0 HD13 LEU A 29 51.104 15.412 -7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 29 48.220 15.143 -6.498 1.00 0.00 H new ATOM 0 HD22 LEU A 29 49.420 16.089 -5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 29 47.879 16.836 -6.069 1.00 0.00 H new ATOM 435 N CYS A 30 52.896 17.749 -7.915 1.00 0.00 N ATOM 436 CA CYS A 30 54.126 17.089 -8.445 1.00 0.00 C ATOM 437 C CYS A 30 54.669 17.927 -9.611 1.00 0.00 C ATOM 438 O CYS A 30 53.963 18.744 -10.174 1.00 0.00 O ATOM 439 CB CYS A 30 53.750 15.703 -8.913 1.00 0.00 C ATOM 440 SG CYS A 30 55.036 14.522 -9.389 1.00 0.00 S ATOM 0 H CYS A 30 52.566 18.536 -8.474 1.00 0.00 H new ATOM 0 HA CYS A 30 54.897 17.014 -7.679 1.00 0.00 H new ATOM 0 HB2 CYS A 30 53.165 15.241 -8.117 1.00 0.00 H new ATOM 0 HB3 CYS A 30 53.086 15.820 -9.769 1.00 0.00 H new ATOM 445 N ASP A 31 55.911 17.684 -9.932 1.00 0.00 N ATOM 446 CA ASP A 31 56.589 18.422 -11.046 1.00 0.00 C ATOM 447 C ASP A 31 56.635 17.612 -12.356 1.00 0.00 C ATOM 448 O ASP A 31 56.865 18.170 -13.412 1.00 0.00 O ATOM 449 CB ASP A 31 58.016 18.767 -10.568 1.00 0.00 C ATOM 450 CG ASP A 31 58.778 19.543 -11.658 1.00 0.00 C ATOM 451 OD1 ASP A 31 58.528 20.734 -11.752 1.00 0.00 O ATOM 452 OD2 ASP A 31 59.566 18.901 -12.335 1.00 0.00 O ATOM 0 H ASP A 31 56.498 16.994 -9.463 1.00 0.00 H new ATOM 0 HA ASP A 31 56.020 19.323 -11.276 1.00 0.00 H new ATOM 0 HB2 ASP A 31 57.966 19.363 -9.657 1.00 0.00 H new ATOM 0 HB3 ASP A 31 58.554 17.852 -10.321 1.00 0.00 H new ATOM 457 N LYS A 32 56.412 16.326 -12.253 1.00 0.00 N ATOM 458 CA LYS A 32 56.435 15.436 -13.460 1.00 0.00 C ATOM 459 C LYS A 32 55.380 15.788 -14.526 1.00 0.00 C ATOM 460 O LYS A 32 55.534 15.421 -15.675 1.00 0.00 O ATOM 461 CB LYS A 32 56.228 13.978 -13.000 1.00 0.00 C ATOM 462 CG LYS A 32 57.378 13.568 -12.042 1.00 0.00 C ATOM 463 CD LYS A 32 57.214 12.105 -11.548 1.00 0.00 C ATOM 464 CE LYS A 32 57.253 11.097 -12.718 1.00 0.00 C ATOM 465 NZ LYS A 32 58.544 11.211 -13.453 1.00 0.00 N ATOM 0 H LYS A 32 56.212 15.847 -11.375 1.00 0.00 H new ATOM 0 HA LYS A 32 57.404 15.579 -13.937 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.267 13.878 -12.495 1.00 0.00 H new ATOM 0 HB3 LYS A 32 56.205 13.313 -13.863 1.00 0.00 H new ATOM 0 HG2 LYS A 32 58.335 13.675 -12.554 1.00 0.00 H new ATOM 0 HG3 LYS A 32 57.397 14.242 -11.186 1.00 0.00 H new ATOM 0 HD2 LYS A 32 58.008 11.870 -10.839 1.00 0.00 H new ATOM 0 HD3 LYS A 32 56.269 12.005 -11.014 1.00 0.00 H new ATOM 0 HE2 LYS A 32 57.131 10.083 -12.338 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.422 11.285 -13.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.655 10.395 -14.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 58.549 12.088 -14.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 59.330 11.229 -12.773 1.00 0.00 H new ATOM 479 N LYS A 33 54.346 16.485 -14.123 1.00 0.00 N ATOM 480 CA LYS A 33 53.259 16.880 -15.078 1.00 0.00 C ATOM 481 C LYS A 33 52.376 17.989 -14.496 1.00 0.00 C ATOM 482 O LYS A 33 52.261 18.142 -13.295 1.00 0.00 O ATOM 483 CB LYS A 33 52.392 15.632 -15.395 1.00 0.00 C ATOM 484 CG LYS A 33 51.179 15.948 -16.293 1.00 0.00 C ATOM 485 CD LYS A 33 51.620 16.423 -17.698 1.00 0.00 C ATOM 486 CE LYS A 33 50.375 16.745 -18.544 1.00 0.00 C ATOM 487 NZ LYS A 33 49.585 17.835 -17.906 1.00 0.00 N ATOM 0 H LYS A 33 54.206 16.801 -13.163 1.00 0.00 H new ATOM 0 HA LYS A 33 53.718 17.265 -15.988 1.00 0.00 H new ATOM 0 HB2 LYS A 33 53.012 14.881 -15.884 1.00 0.00 H new ATOM 0 HB3 LYS A 33 52.040 15.195 -14.460 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.554 15.060 -16.388 1.00 0.00 H new ATOM 0 HG3 LYS A 33 50.568 16.719 -15.823 1.00 0.00 H new ATOM 0 HD2 LYS A 33 52.254 17.306 -17.613 1.00 0.00 H new ATOM 0 HD3 LYS A 33 52.214 15.650 -18.185 1.00 0.00 H new ATOM 0 HE2 LYS A 33 50.676 17.045 -19.548 1.00 0.00 H new ATOM 0 HE3 LYS A 33 49.758 15.853 -18.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 48.903 18.217 -18.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 49.074 17.457 -17.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 50.226 18.593 -17.597 1.00 0.00 H new ATOM 501 N CYS A 34 51.785 18.722 -15.407 1.00 0.00 N ATOM 502 CA CYS A 34 50.882 19.847 -15.049 1.00 0.00 C ATOM 503 C CYS A 34 49.430 19.642 -15.513 1.00 0.00 C ATOM 504 O CYS A 34 48.984 20.195 -16.500 1.00 0.00 O ATOM 505 CB CYS A 34 51.394 21.133 -15.665 1.00 0.00 C ATOM 506 SG CYS A 34 52.921 21.915 -15.090 1.00 0.00 S ATOM 0 H CYS A 34 51.898 18.579 -16.411 1.00 0.00 H new ATOM 0 HA CYS A 34 50.880 19.894 -13.960 1.00 0.00 H new ATOM 0 HB2 CYS A 34 51.516 20.946 -16.732 1.00 0.00 H new ATOM 0 HB3 CYS A 34 50.600 21.873 -15.560 1.00 0.00 H new ATOM 511 N ASN A 35 48.737 18.834 -14.762 1.00 0.00 N ATOM 512 CA ASN A 35 47.297 18.539 -15.085 1.00 0.00 C ATOM 513 C ASN A 35 46.480 19.558 -14.274 1.00 0.00 C ATOM 514 O ASN A 35 46.840 19.870 -13.154 1.00 0.00 O ATOM 515 CB ASN A 35 46.792 17.153 -14.601 1.00 0.00 C ATOM 516 CG ASN A 35 47.707 15.981 -14.966 1.00 0.00 C ATOM 517 OD1 ASN A 35 48.174 15.842 -16.079 1.00 0.00 O ATOM 518 ND2 ASN A 35 47.970 15.115 -14.019 1.00 0.00 N ATOM 0 H ASN A 35 49.099 18.360 -13.935 1.00 0.00 H new ATOM 0 HA ASN A 35 47.194 18.574 -16.170 1.00 0.00 H new ATOM 0 HB2 ASN A 35 46.674 17.181 -13.518 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.804 16.972 -15.025 1.00 0.00 H new ATOM 0 HD21 ASN A 35 48.572 14.315 -14.213 1.00 0.00 H new ATOM 0 HD22 ASN A 35 47.573 15.241 -13.088 1.00 0.00 H new ATOM 525 N GLN A 36 45.412 20.046 -14.850 1.00 0.00 N ATOM 526 CA GLN A 36 44.546 21.035 -14.136 1.00 0.00 C ATOM 527 C GLN A 36 43.596 20.200 -13.269 1.00 0.00 C ATOM 528 O GLN A 36 42.456 19.939 -13.595 1.00 0.00 O ATOM 529 CB GLN A 36 43.813 21.896 -15.216 1.00 0.00 C ATOM 530 CG GLN A 36 43.003 21.055 -16.239 1.00 0.00 C ATOM 531 CD GLN A 36 42.345 22.010 -17.241 1.00 0.00 C ATOM 532 OE1 GLN A 36 42.690 22.049 -18.405 1.00 0.00 O ATOM 533 NE2 GLN A 36 41.390 22.798 -16.826 1.00 0.00 N ATOM 0 H GLN A 36 45.100 19.801 -15.790 1.00 0.00 H new ATOM 0 HA GLN A 36 45.087 21.731 -13.496 1.00 0.00 H new ATOM 0 HB2 GLN A 36 43.139 22.593 -14.717 1.00 0.00 H new ATOM 0 HB3 GLN A 36 44.550 22.494 -15.753 1.00 0.00 H new ATOM 0 HG2 GLN A 36 43.658 20.355 -16.757 1.00 0.00 H new ATOM 0 HG3 GLN A 36 42.245 20.462 -15.727 1.00 0.00 H new ATOM 0 HE21 GLN A 36 41.095 22.771 -15.850 1.00 0.00 H new ATOM 0 HE22 GLN A 36 40.939 23.440 -17.478 1.00 0.00 H new ATOM 542 N ARG A 37 44.151 19.800 -12.154 1.00 0.00 N ATOM 543 CA ARG A 37 43.423 18.967 -11.148 1.00 0.00 C ATOM 544 C ARG A 37 43.750 19.459 -9.738 1.00 0.00 C ATOM 545 O ARG A 37 44.500 20.404 -9.573 1.00 0.00 O ATOM 546 CB ARG A 37 43.868 17.499 -11.311 1.00 0.00 C ATOM 547 CG ARG A 37 43.514 16.967 -12.720 1.00 0.00 C ATOM 548 CD ARG A 37 44.045 15.527 -12.896 1.00 0.00 C ATOM 549 NE ARG A 37 43.469 14.644 -11.831 1.00 0.00 N ATOM 550 CZ ARG A 37 44.144 14.310 -10.756 1.00 0.00 C ATOM 551 NH1 ARG A 37 45.365 14.737 -10.559 1.00 0.00 N ATOM 552 NH2 ARG A 37 43.557 13.534 -9.888 1.00 0.00 N ATOM 0 H ARG A 37 45.111 20.024 -11.891 1.00 0.00 H new ATOM 0 HA ARG A 37 42.347 19.046 -11.304 1.00 0.00 H new ATOM 0 HB2 ARG A 37 44.943 17.421 -11.148 1.00 0.00 H new ATOM 0 HB3 ARG A 37 43.385 16.882 -10.553 1.00 0.00 H new ATOM 0 HG2 ARG A 37 42.433 16.984 -12.862 1.00 0.00 H new ATOM 0 HG3 ARG A 37 43.946 17.617 -13.481 1.00 0.00 H new ATOM 0 HD2 ARG A 37 43.776 15.148 -13.882 1.00 0.00 H new ATOM 0 HD3 ARG A 37 45.133 15.521 -12.838 1.00 0.00 H new ATOM 0 HE ARG A 37 42.519 14.290 -11.945 1.00 0.00 H new ATOM 0 HH11 ARG A 37 45.811 15.342 -11.248 1.00 0.00 H new ATOM 0 HH12 ARG A 37 45.871 14.465 -9.716 1.00 0.00 H new ATOM 0 HH21 ARG A 37 42.605 13.208 -10.057 1.00 0.00 H new ATOM 0 HH22 ARG A 37 44.050 13.253 -9.040 1.00 0.00 H new ATOM 566 N CYS A 38 43.178 18.802 -8.759 1.00 0.00 N ATOM 567 CA CYS A 38 43.441 19.211 -7.349 1.00 0.00 C ATOM 568 C CYS A 38 44.834 18.740 -6.891 1.00 0.00 C ATOM 569 O CYS A 38 45.481 17.941 -7.540 1.00 0.00 O ATOM 570 CB CYS A 38 42.393 18.602 -6.397 1.00 0.00 C ATOM 571 SG CYS A 38 42.624 19.167 -4.694 1.00 0.00 S ATOM 0 H CYS A 38 42.547 18.009 -8.875 1.00 0.00 H new ATOM 0 HA CYS A 38 43.387 20.299 -7.315 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.393 18.871 -6.737 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.459 17.515 -6.431 1.00 0.00 H new ATOM 576 N GLY A 39 45.234 19.274 -5.768 1.00 0.00 N ATOM 577 CA GLY A 39 46.552 18.951 -5.151 1.00 0.00 C ATOM 578 C GLY A 39 46.739 19.852 -3.934 1.00 0.00 C ATOM 579 O GLY A 39 46.092 20.878 -3.846 1.00 0.00 O ATOM 0 H GLY A 39 44.680 19.945 -5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 39 46.588 17.902 -4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 39 47.357 19.109 -5.869 1.00 0.00 H new ATOM 583 N CYS A 40 47.607 19.459 -3.029 1.00 0.00 N ATOM 584 CA CYS A 40 47.843 20.293 -1.816 1.00 0.00 C ATOM 585 C CYS A 40 48.195 21.710 -2.234 1.00 0.00 C ATOM 586 O CYS A 40 48.659 21.948 -3.334 1.00 0.00 O ATOM 587 CB CYS A 40 49.002 19.749 -0.984 1.00 0.00 C ATOM 588 SG CYS A 40 48.865 18.119 -0.220 1.00 0.00 S ATOM 0 H CYS A 40 48.157 18.601 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 40 46.931 20.274 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 40 49.884 19.736 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.196 20.467 -0.187 1.00 0.00 H new ATOM 593 N ILE A 41 47.961 22.610 -1.322 1.00 0.00 N ATOM 594 CA ILE A 41 48.264 24.033 -1.624 1.00 0.00 C ATOM 595 C ILE A 41 49.796 24.145 -1.736 1.00 0.00 C ATOM 596 O ILE A 41 50.530 23.306 -1.249 1.00 0.00 O ATOM 597 CB ILE A 41 47.751 24.968 -0.483 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.216 24.867 -0.147 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.940 26.421 -0.942 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.749 23.491 0.341 1.00 0.00 C ATOM 0 H ILE A 41 47.579 22.426 -0.394 1.00 0.00 H new ATOM 0 HA ILE A 41 47.769 24.339 -2.546 1.00 0.00 H new ATOM 0 HB ILE A 41 48.316 24.662 0.398 1.00 0.00 H new ATOM 0 HG12 ILE A 41 45.977 25.607 0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 41 45.646 25.133 -1.037 1.00 0.00 H new ATOM 0 HG21 ILE A 41 47.589 27.097 -0.163 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.996 26.607 -1.135 1.00 0.00 H new ATOM 0 HG23 ILE A 41 47.369 26.592 -1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.679 23.522 0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 41 45.950 22.745 -0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 41 46.286 23.227 1.252 1.00 0.00 H new ATOM 612 N SER A 42 50.215 25.195 -2.385 1.00 0.00 N ATOM 613 CA SER A 42 51.671 25.455 -2.586 1.00 0.00 C ATOM 614 C SER A 42 52.262 25.994 -1.278 1.00 0.00 C ATOM 615 O SER A 42 52.316 27.182 -1.022 1.00 0.00 O ATOM 616 CB SER A 42 51.823 26.468 -3.752 1.00 0.00 C ATOM 617 OG SER A 42 51.076 27.613 -3.361 1.00 0.00 O ATOM 0 H SER A 42 49.599 25.898 -2.793 1.00 0.00 H new ATOM 0 HA SER A 42 52.211 24.544 -2.845 1.00 0.00 H new ATOM 0 HB2 SER A 42 52.870 26.721 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 42 51.444 26.052 -4.685 1.00 0.00 H new ATOM 0 HG SER A 42 51.293 27.844 -2.434 1.00 0.00 H new ATOM 623 N GLY A 43 52.688 25.045 -0.489 1.00 0.00 N ATOM 624 CA GLY A 43 53.298 25.330 0.841 1.00 0.00 C ATOM 625 C GLY A 43 52.931 24.184 1.786 1.00 0.00 C ATOM 626 O GLY A 43 53.599 23.970 2.778 1.00 0.00 O ATOM 0 H GLY A 43 52.636 24.053 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.381 25.419 0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.932 26.279 1.233 1.00 0.00 H new ATOM 630 N THR A 44 51.877 23.484 1.438 1.00 0.00 N ATOM 631 CA THR A 44 51.392 22.332 2.254 1.00 0.00 C ATOM 632 C THR A 44 51.648 21.044 1.490 1.00 0.00 C ATOM 633 O THR A 44 51.561 21.011 0.281 1.00 0.00 O ATOM 634 CB THR A 44 49.867 22.438 2.529 1.00 0.00 C ATOM 635 OG1 THR A 44 49.196 22.439 1.269 1.00 0.00 O ATOM 636 CG2 THR A 44 49.514 23.780 3.141 1.00 0.00 C ATOM 0 H THR A 44 51.322 23.670 0.603 1.00 0.00 H new ATOM 0 HA THR A 44 51.924 22.340 3.205 1.00 0.00 H new ATOM 0 HB THR A 44 49.587 21.617 3.188 1.00 0.00 H new ATOM 0 HG1 THR A 44 49.845 22.603 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.440 23.826 3.323 1.00 0.00 H new ATOM 0 HG22 THR A 44 50.047 23.901 4.084 1.00 0.00 H new ATOM 0 HG23 THR A 44 49.801 24.579 2.457 1.00 0.00 H new ATOM 644 N VAL A 45 51.956 20.033 2.249 1.00 0.00 N ATOM 645 CA VAL A 45 52.238 18.675 1.699 1.00 0.00 C ATOM 646 C VAL A 45 51.288 17.658 2.317 1.00 0.00 C ATOM 647 O VAL A 45 51.061 17.672 3.509 1.00 0.00 O ATOM 648 CB VAL A 45 53.699 18.246 2.003 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.688 18.964 1.108 1.00 0.00 C ATOM 650 CG2 VAL A 45 54.100 18.584 3.454 1.00 0.00 C ATOM 0 H VAL A 45 52.027 20.092 3.265 1.00 0.00 H new ATOM 0 HA VAL A 45 52.095 18.713 0.619 1.00 0.00 H new ATOM 0 HB VAL A 45 53.730 17.170 1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.700 18.639 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.471 18.731 0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.606 20.040 1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 45 55.129 18.269 3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 45 54.017 19.659 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.438 18.063 4.145 1.00 0.00 H new ATOM 660 N LEU A 46 50.769 16.801 1.473 1.00 0.00 N ATOM 661 CA LEU A 46 49.814 15.744 1.925 1.00 0.00 C ATOM 662 C LEU A 46 50.455 14.914 3.052 1.00 0.00 C ATOM 663 O LEU A 46 51.294 14.075 2.796 1.00 0.00 O ATOM 664 CB LEU A 46 49.476 14.869 0.699 1.00 0.00 C ATOM 665 CG LEU A 46 48.418 13.781 1.024 1.00 0.00 C ATOM 666 CD1 LEU A 46 47.070 14.462 1.342 1.00 0.00 C ATOM 667 CD2 LEU A 46 48.256 12.837 -0.184 1.00 0.00 C ATOM 0 H LEU A 46 50.971 16.790 0.473 1.00 0.00 H new ATOM 0 HA LEU A 46 48.898 16.180 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 46 49.106 15.504 -0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.385 14.391 0.335 1.00 0.00 H new ATOM 0 HG LEU A 46 48.743 13.200 1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.323 13.702 1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 46 47.190 15.123 2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.743 15.043 0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.513 12.074 0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.930 13.410 -1.052 1.00 0.00 H new ATOM 0 HD23 LEU A 46 49.211 12.359 -0.402 1.00 0.00 H new ATOM 679 N LYS A 47 50.018 15.206 4.254 1.00 0.00 N ATOM 680 CA LYS A 47 50.481 14.544 5.523 1.00 0.00 C ATOM 681 C LYS A 47 51.339 13.273 5.363 1.00 0.00 C ATOM 682 O LYS A 47 52.455 13.228 5.842 1.00 0.00 O ATOM 683 CB LYS A 47 49.208 14.250 6.350 1.00 0.00 C ATOM 684 CG LYS A 47 49.540 13.492 7.651 1.00 0.00 C ATOM 685 CD LYS A 47 48.239 13.257 8.446 1.00 0.00 C ATOM 686 CE LYS A 47 48.547 12.468 9.729 1.00 0.00 C ATOM 687 NZ LYS A 47 49.137 11.142 9.389 1.00 0.00 N ATOM 0 H LYS A 47 49.312 15.924 4.417 1.00 0.00 H new ATOM 0 HA LYS A 47 51.168 15.231 6.016 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.706 15.187 6.592 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.513 13.661 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 47 50.016 12.539 7.420 1.00 0.00 H new ATOM 0 HG3 LYS A 47 50.248 14.065 8.250 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.778 14.212 8.698 1.00 0.00 H new ATOM 0 HD3 LYS A 47 47.522 12.709 7.834 1.00 0.00 H new ATOM 0 HE2 LYS A 47 49.239 13.032 10.354 1.00 0.00 H new ATOM 0 HE3 LYS A 47 47.634 12.330 10.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.030 10.497 10.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 48.647 10.746 8.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 50.147 11.257 9.170 1.00 0.00 H new ATOM 701 N SER A 48 50.791 12.287 4.700 1.00 0.00 N ATOM 702 CA SER A 48 51.529 11.002 4.480 1.00 0.00 C ATOM 703 C SER A 48 51.535 10.637 3.000 1.00 0.00 C ATOM 704 O SER A 48 50.927 11.314 2.192 1.00 0.00 O ATOM 705 CB SER A 48 50.847 9.885 5.294 1.00 0.00 C ATOM 706 OG SER A 48 50.910 10.334 6.642 1.00 0.00 O ATOM 0 H SER A 48 49.854 12.316 4.297 1.00 0.00 H new ATOM 0 HA SER A 48 52.562 11.120 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.816 9.734 4.974 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.362 8.932 5.169 1.00 0.00 H new ATOM 0 HG SER A 48 50.490 9.670 7.228 1.00 0.00 H new ATOM 712 N LYS A 49 52.232 9.565 2.712 1.00 0.00 N ATOM 713 CA LYS A 49 52.361 9.040 1.315 1.00 0.00 C ATOM 714 C LYS A 49 51.017 8.961 0.574 1.00 0.00 C ATOM 715 O LYS A 49 50.992 8.932 -0.642 1.00 0.00 O ATOM 716 CB LYS A 49 53.010 7.644 1.375 1.00 0.00 C ATOM 717 CG LYS A 49 54.442 7.783 1.935 1.00 0.00 C ATOM 718 CD LYS A 49 55.113 6.397 2.009 1.00 0.00 C ATOM 719 CE LYS A 49 56.553 6.548 2.536 1.00 0.00 C ATOM 720 NZ LYS A 49 56.550 7.160 3.895 1.00 0.00 N ATOM 0 H LYS A 49 52.733 9.015 3.410 1.00 0.00 H new ATOM 0 HA LYS A 49 52.981 9.738 0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 49 52.420 6.981 2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 49 53.035 7.197 0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 49 55.028 8.447 1.299 1.00 0.00 H new ATOM 0 HG3 LYS A 49 54.412 8.236 2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 49 54.542 5.740 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 49 55.123 5.933 1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 49 57.038 5.572 2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 49 57.133 7.168 1.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 57.470 6.996 4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 56.381 8.183 3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 55.797 6.729 4.468 1.00 0.00 H new ATOM 734 N ASP A 50 49.945 8.931 1.330 1.00 0.00 N ATOM 735 CA ASP A 50 48.584 8.854 0.714 1.00 0.00 C ATOM 736 C ASP A 50 47.502 9.223 1.754 1.00 0.00 C ATOM 737 O ASP A 50 46.578 8.471 2.002 1.00 0.00 O ATOM 738 CB ASP A 50 48.383 7.405 0.171 1.00 0.00 C ATOM 739 CG ASP A 50 47.020 7.269 -0.538 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.858 7.950 -1.538 1.00 0.00 O ATOM 741 OD2 ASP A 50 46.218 6.494 -0.043 1.00 0.00 O ATOM 0 H ASP A 50 49.955 8.957 2.350 1.00 0.00 H new ATOM 0 HA ASP A 50 48.494 9.565 -0.107 1.00 0.00 H new ATOM 0 HB2 ASP A 50 49.186 7.158 -0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 50 48.443 6.692 0.993 1.00 0.00 H new ATOM 746 N SER A 51 47.652 10.385 2.341 1.00 0.00 N ATOM 747 CA SER A 51 46.667 10.860 3.366 1.00 0.00 C ATOM 748 C SER A 51 45.543 11.617 2.614 1.00 0.00 C ATOM 749 O SER A 51 45.325 11.375 1.442 1.00 0.00 O ATOM 750 CB SER A 51 47.449 11.765 4.347 1.00 0.00 C ATOM 751 OG SER A 51 46.538 12.105 5.382 1.00 0.00 O ATOM 0 H SER A 51 48.419 11.030 2.154 1.00 0.00 H new ATOM 0 HA SER A 51 46.202 10.055 3.935 1.00 0.00 H new ATOM 0 HB2 SER A 51 48.318 11.244 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.817 12.659 3.843 1.00 0.00 H new ATOM 0 HG SER A 51 46.701 11.535 6.162 1.00 0.00 H new ATOM 757 N SER A 52 44.859 12.505 3.294 1.00 0.00 N ATOM 758 CA SER A 52 43.750 13.306 2.677 1.00 0.00 C ATOM 759 C SER A 52 43.664 14.681 3.358 1.00 0.00 C ATOM 760 O SER A 52 42.633 15.328 3.376 1.00 0.00 O ATOM 761 CB SER A 52 42.436 12.528 2.845 1.00 0.00 C ATOM 762 OG SER A 52 42.288 12.341 4.247 1.00 0.00 O ATOM 0 H SER A 52 45.027 12.715 4.278 1.00 0.00 H new ATOM 0 HA SER A 52 43.940 13.466 1.616 1.00 0.00 H new ATOM 0 HB2 SER A 52 41.594 13.083 2.431 1.00 0.00 H new ATOM 0 HB3 SER A 52 42.475 11.572 2.323 1.00 0.00 H new ATOM 0 HG SER A 52 41.460 11.848 4.426 1.00 0.00 H new ATOM 768 N GLU A 53 44.790 15.065 3.896 1.00 0.00 N ATOM 769 CA GLU A 53 44.953 16.364 4.609 1.00 0.00 C ATOM 770 C GLU A 53 46.400 16.788 4.373 1.00 0.00 C ATOM 771 O GLU A 53 47.302 15.981 4.487 1.00 0.00 O ATOM 772 CB GLU A 53 44.658 16.157 6.120 1.00 0.00 C ATOM 773 CG GLU A 53 45.579 15.079 6.735 1.00 0.00 C ATOM 774 CD GLU A 53 45.222 14.879 8.217 1.00 0.00 C ATOM 775 OE1 GLU A 53 45.625 15.730 8.993 1.00 0.00 O ATOM 776 OE2 GLU A 53 44.567 13.884 8.489 1.00 0.00 O ATOM 0 H GLU A 53 45.641 14.504 3.868 1.00 0.00 H new ATOM 0 HA GLU A 53 44.268 17.132 4.250 1.00 0.00 H new ATOM 0 HB2 GLU A 53 44.794 17.099 6.651 1.00 0.00 H new ATOM 0 HB3 GLU A 53 43.616 15.865 6.252 1.00 0.00 H new ATOM 0 HG2 GLU A 53 45.468 14.139 6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 53 46.622 15.380 6.639 1.00 0.00 H new ATOM 783 N CYS A 54 46.579 18.041 4.046 1.00 0.00 N ATOM 784 CA CYS A 54 47.952 18.565 3.787 1.00 0.00 C ATOM 785 C CYS A 54 48.345 19.535 4.898 1.00 0.00 C ATOM 786 O CYS A 54 47.527 20.284 5.396 1.00 0.00 O ATOM 787 CB CYS A 54 47.952 19.288 2.457 1.00 0.00 C ATOM 788 SG CYS A 54 47.297 18.412 1.015 1.00 0.00 S ATOM 0 H CYS A 54 45.830 18.726 3.947 1.00 0.00 H new ATOM 0 HA CYS A 54 48.667 17.743 3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.380 20.208 2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.979 19.577 2.234 1.00 0.00 H new ATOM 793 N VAL A 55 49.602 19.478 5.242 1.00 0.00 N ATOM 794 CA VAL A 55 50.172 20.349 6.305 1.00 0.00 C ATOM 795 C VAL A 55 51.558 20.804 5.859 1.00 0.00 C ATOM 796 O VAL A 55 52.268 20.049 5.223 1.00 0.00 O ATOM 797 CB VAL A 55 50.268 19.553 7.638 1.00 0.00 C ATOM 798 CG1 VAL A 55 48.866 19.123 8.125 1.00 0.00 C ATOM 799 CG2 VAL A 55 51.175 18.327 7.544 1.00 0.00 C ATOM 0 H VAL A 55 50.277 18.843 4.816 1.00 0.00 H new ATOM 0 HA VAL A 55 49.534 21.217 6.468 1.00 0.00 H new ATOM 0 HB VAL A 55 50.718 20.234 8.360 1.00 0.00 H new ATOM 0 HG11 VAL A 55 48.959 18.568 9.058 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.251 20.008 8.289 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.398 18.490 7.372 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.198 17.817 8.507 1.00 0.00 H new ATOM 0 HG22 VAL A 55 50.791 17.648 6.783 1.00 0.00 H new ATOM 0 HG23 VAL A 55 52.184 18.640 7.275 1.00 0.00 H new ATOM 809 N HIS A 56 51.906 22.019 6.199 1.00 0.00 N ATOM 810 CA HIS A 56 53.244 22.566 5.815 1.00 0.00 C ATOM 811 C HIS A 56 54.384 21.645 6.291 1.00 0.00 C ATOM 812 O HIS A 56 54.216 20.908 7.243 1.00 0.00 O ATOM 813 CB HIS A 56 53.405 23.969 6.436 1.00 0.00 C ATOM 814 CG HIS A 56 52.318 24.892 5.879 1.00 0.00 C ATOM 815 ND1 HIS A 56 52.421 25.585 4.793 1.00 0.00 N ATOM 816 CD2 HIS A 56 51.055 25.193 6.358 1.00 0.00 C ATOM 817 CE1 HIS A 56 51.334 26.259 4.601 1.00 0.00 C ATOM 818 NE2 HIS A 56 50.456 26.046 5.550 1.00 0.00 N ATOM 0 H HIS A 56 51.317 22.660 6.730 1.00 0.00 H new ATOM 0 HA HIS A 56 53.301 22.627 4.728 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.328 23.911 7.522 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.392 24.370 6.207 1.00 0.00 H new ATOM 0 HD1 HIS A 56 53.236 25.598 4.180 1.00 0.00 H new ATOM 0 HD2 HIS A 56 50.623 24.788 7.261 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.170 26.917 3.761 1.00 0.00 H new ATOM 826 N PRO A 57 55.511 21.706 5.620 1.00 0.00 N ATOM 827 CA PRO A 57 56.694 20.913 6.005 1.00 0.00 C ATOM 828 C PRO A 57 57.200 21.285 7.409 1.00 0.00 C ATOM 829 O PRO A 57 57.874 20.499 8.047 1.00 0.00 O ATOM 830 CB PRO A 57 57.725 21.279 4.923 1.00 0.00 C ATOM 831 CG PRO A 57 57.283 22.596 4.406 1.00 0.00 C ATOM 832 CD PRO A 57 55.793 22.532 4.426 1.00 0.00 C ATOM 0 HA PRO A 57 56.487 19.844 6.059 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.731 21.335 5.339 1.00 0.00 H new ATOM 0 HB3 PRO A 57 57.749 20.531 4.130 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.652 23.410 5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.658 22.771 3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.348 23.524 4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.396 22.078 3.518 1.00 0.00 H new ATOM 840 N SER A 58 56.839 22.474 7.819 1.00 0.00 N ATOM 841 CA SER A 58 57.238 23.007 9.159 1.00 0.00 C ATOM 842 C SER A 58 56.394 22.434 10.311 1.00 0.00 C ATOM 843 O SER A 58 56.811 22.491 11.451 1.00 0.00 O ATOM 844 CB SER A 58 57.102 24.540 9.120 1.00 0.00 C ATOM 845 OG SER A 58 55.731 24.772 8.823 1.00 0.00 O ATOM 0 H SER A 58 56.269 23.115 7.267 1.00 0.00 H new ATOM 0 HA SER A 58 58.266 22.703 9.355 1.00 0.00 H new ATOM 0 HB2 SER A 58 57.382 24.987 10.074 1.00 0.00 H new ATOM 0 HB3 SER A 58 57.751 24.976 8.361 1.00 0.00 H new ATOM 0 HG SER A 58 55.564 25.737 8.783 1.00 0.00 H new ATOM 851 N LYS A 59 55.242 21.900 9.981 1.00 0.00 N ATOM 852 CA LYS A 59 54.332 21.311 11.020 1.00 0.00 C ATOM 853 C LYS A 59 54.205 19.793 10.902 1.00 0.00 C ATOM 854 O LYS A 59 53.859 19.142 11.869 1.00 0.00 O ATOM 855 CB LYS A 59 52.943 21.963 10.893 1.00 0.00 C ATOM 856 CG LYS A 59 52.375 21.830 9.486 1.00 0.00 C ATOM 857 CD LYS A 59 50.979 22.517 9.391 1.00 0.00 C ATOM 858 CE LYS A 59 49.959 21.894 10.371 1.00 0.00 C ATOM 859 NZ LYS A 59 48.633 22.546 10.186 1.00 0.00 N ATOM 0 H LYS A 59 54.888 21.846 9.026 1.00 0.00 H new ATOM 0 HA LYS A 59 54.768 21.515 11.998 1.00 0.00 H new ATOM 0 HB2 LYS A 59 52.259 21.500 11.605 1.00 0.00 H new ATOM 0 HB3 LYS A 59 53.013 23.018 11.157 1.00 0.00 H new ATOM 0 HG2 LYS A 59 53.059 22.282 8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 59 52.287 20.776 9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 59 51.083 23.581 9.604 1.00 0.00 H new ATOM 0 HD3 LYS A 59 50.602 22.432 8.372 1.00 0.00 H new ATOM 0 HE2 LYS A 59 49.877 20.822 10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 59 50.300 22.023 11.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 47.946 22.128 10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 48.718 23.565 10.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 48.308 22.401 9.209 1.00 0.00 H new ATOM 873 N CYS A 60 54.481 19.281 9.728 1.00 0.00 N ATOM 874 CA CYS A 60 54.399 17.802 9.493 1.00 0.00 C ATOM 875 C CYS A 60 55.053 16.986 10.634 1.00 0.00 C ATOM 876 O CYS A 60 54.399 16.061 11.084 1.00 0.00 O ATOM 877 CB CYS A 60 55.103 17.458 8.176 1.00 0.00 C ATOM 878 SG CYS A 60 54.368 17.774 6.556 1.00 0.00 S ATOM 879 OXT CYS A 60 56.168 17.338 10.987 1.00 0.00 O ATOM 0 H CYS A 60 54.762 19.828 8.914 1.00 0.00 H new ATOM 0 HA CYS A 60 53.342 17.538 9.454 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.059 17.982 8.190 1.00 0.00 H new ATOM 0 HB3 CYS A 60 55.324 16.391 8.213 1.00 0.00 H new