USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=20 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 33 LYS NZ :NH3+ 167:sc= -0.571 (180deg=-0.847) USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= -0.689 F(o=-4.3!,f=-1.3) USER MOD Single : A 8 GLN : amide:sc= -6.44! C(o=-6.4!,f=-9.7!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.332 USER MOD Single : A 11 GLN : amide:sc= -1.42! C(o=-1.4!,f=-4!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.301 USER MOD Single : A 16 SER OG : rot -43:sc= 1 USER MOD Single : A 19 LYS NZ :NH3+ -128:sc= -0.899 (180deg=-3.89!) USER MOD Single : A 20 THR OG1 : rot -120:sc= -0.435 USER MOD Single : A 23 THR OG1 : rot -14:sc= 0.356 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0735 F(o=-0.58,f=-0.074) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= -1.86 (180deg=-3.42!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -2.33! C(o=-2.3!,f=-2.3!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 141:sc= -0.388 USER MOD Single : A 47 LYS NZ :NH3+ -170:sc= -0.392 (180deg=-0.569) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -145:sc= -0.655 (180deg=-2.41!) USER MOD Single : A 51 SER OG : rot 120:sc= 0.373 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= -0.467 K(o=-0.47,f=-1.9) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00427 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N VAL A 3 36.712 19.486 -7.288 1.00 0.00 N ATOM 38 CA VAL A 3 36.641 19.668 -5.804 1.00 0.00 C ATOM 39 C VAL A 3 37.641 18.758 -5.076 1.00 0.00 C ATOM 40 O VAL A 3 37.822 17.603 -5.411 1.00 0.00 O ATOM 41 CB VAL A 3 35.173 19.374 -5.355 1.00 0.00 C ATOM 42 CG1 VAL A 3 34.764 17.915 -5.674 1.00 0.00 C ATOM 43 CG2 VAL A 3 35.005 19.639 -3.843 1.00 0.00 C ATOM 0 HA VAL A 3 36.914 20.691 -5.543 1.00 0.00 H new ATOM 0 HB VAL A 3 34.521 20.045 -5.914 1.00 0.00 H new ATOM 0 HG11 VAL A 3 33.738 17.745 -5.348 1.00 0.00 H new ATOM 0 HG12 VAL A 3 34.837 17.743 -6.748 1.00 0.00 H new ATOM 0 HG13 VAL A 3 35.429 17.228 -5.150 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.977 19.429 -3.549 1.00 0.00 H new ATOM 0 HG22 VAL A 3 35.682 18.993 -3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 3 35.238 20.682 -3.628 1.00 0.00 H new ATOM 53 N CYS A 4 38.255 19.357 -4.091 1.00 0.00 N ATOM 54 CA CYS A 4 39.272 18.670 -3.244 1.00 0.00 C ATOM 55 C CYS A 4 38.650 18.045 -1.980 1.00 0.00 C ATOM 56 O CYS A 4 37.464 18.167 -1.744 1.00 0.00 O ATOM 57 CB CYS A 4 40.306 19.678 -2.819 1.00 0.00 C ATOM 58 SG CYS A 4 41.392 20.490 -4.010 1.00 0.00 S ATOM 0 H CYS A 4 38.086 20.329 -3.831 1.00 0.00 H new ATOM 0 HA CYS A 4 39.713 17.868 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.776 20.468 -2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.950 19.182 -2.093 1.00 0.00 H new ATOM 63 N PRO A 5 39.484 17.391 -1.204 1.00 0.00 N ATOM 64 CA PRO A 5 39.299 17.251 0.243 1.00 0.00 C ATOM 65 C PRO A 5 39.994 18.379 1.032 1.00 0.00 C ATOM 66 O PRO A 5 40.696 19.189 0.451 1.00 0.00 O ATOM 67 CB PRO A 5 39.987 15.903 0.563 1.00 0.00 C ATOM 68 CG PRO A 5 40.622 15.447 -0.725 1.00 0.00 C ATOM 69 CD PRO A 5 40.709 16.678 -1.590 1.00 0.00 C ATOM 0 HA PRO A 5 38.246 17.297 0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 5 40.735 16.023 1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 5 39.264 15.171 0.922 1.00 0.00 H new ATOM 0 HG2 PRO A 5 41.610 15.022 -0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 5 40.024 14.672 -1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.606 17.262 -1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 5 40.724 16.433 -2.652 1.00 0.00 H new ATOM 77 N PRO A 6 39.781 18.392 2.326 1.00 0.00 N ATOM 78 CA PRO A 6 40.442 19.335 3.249 1.00 0.00 C ATOM 79 C PRO A 6 41.962 19.360 3.062 1.00 0.00 C ATOM 80 O PRO A 6 42.544 18.330 2.787 1.00 0.00 O ATOM 81 CB PRO A 6 40.096 18.756 4.640 1.00 0.00 C ATOM 82 CG PRO A 6 39.606 17.371 4.356 1.00 0.00 C ATOM 83 CD PRO A 6 38.880 17.498 3.080 1.00 0.00 C ATOM 0 HA PRO A 6 40.112 20.362 3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 6 40.969 18.743 5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.333 19.353 5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 6 40.433 16.665 4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.954 17.009 5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.746 16.536 2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 6 37.888 17.930 3.212 1.00 0.00 H new ATOM 91 N GLY A 7 42.533 20.527 3.214 1.00 0.00 N ATOM 92 CA GLY A 7 44.011 20.677 3.060 1.00 0.00 C ATOM 93 C GLY A 7 44.497 20.813 1.608 1.00 0.00 C ATOM 94 O GLY A 7 45.624 21.216 1.399 1.00 0.00 O ATOM 0 H GLY A 7 42.035 21.388 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.333 21.555 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.499 19.814 3.512 1.00 0.00 H new ATOM 98 N GLN A 8 43.662 20.482 0.647 1.00 0.00 N ATOM 99 CA GLN A 8 44.081 20.589 -0.783 1.00 0.00 C ATOM 100 C GLN A 8 43.216 21.617 -1.521 1.00 0.00 C ATOM 101 O GLN A 8 42.112 21.928 -1.116 1.00 0.00 O ATOM 102 CB GLN A 8 43.945 19.217 -1.506 1.00 0.00 C ATOM 103 CG GLN A 8 44.826 18.066 -0.942 1.00 0.00 C ATOM 104 CD GLN A 8 44.432 17.618 0.475 1.00 0.00 C ATOM 105 OE1 GLN A 8 44.906 18.125 1.470 1.00 0.00 O ATOM 106 NE2 GLN A 8 43.565 16.656 0.624 1.00 0.00 N ATOM 0 H GLN A 8 42.711 20.144 0.795 1.00 0.00 H new ATOM 0 HA GLN A 8 45.124 20.905 -0.796 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.901 18.906 -1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 8 44.192 19.356 -2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 8 44.763 17.210 -1.614 1.00 0.00 H new ATOM 0 HG3 GLN A 8 45.867 18.389 -0.934 1.00 0.00 H new ATOM 0 HE21 GLN A 8 43.150 16.212 -0.195 1.00 0.00 H new ATOM 0 HE22 GLN A 8 43.301 16.348 1.560 1.00 0.00 H new ATOM 115 N THR A 9 43.779 22.104 -2.597 1.00 0.00 N ATOM 116 CA THR A 9 43.126 23.125 -3.477 1.00 0.00 C ATOM 117 C THR A 9 43.359 22.813 -4.964 1.00 0.00 C ATOM 118 O THR A 9 44.092 21.911 -5.310 1.00 0.00 O ATOM 119 CB THR A 9 43.720 24.483 -3.084 1.00 0.00 C ATOM 120 OG1 THR A 9 43.190 25.455 -3.975 1.00 0.00 O ATOM 121 CG2 THR A 9 45.244 24.480 -3.299 1.00 0.00 C ATOM 0 H THR A 9 44.706 21.823 -2.916 1.00 0.00 H new ATOM 0 HA THR A 9 42.045 23.124 -3.340 1.00 0.00 H new ATOM 0 HB THR A 9 43.485 24.691 -2.040 1.00 0.00 H new ATOM 0 HG1 THR A 9 43.550 26.338 -3.748 1.00 0.00 H new ATOM 0 HG21 THR A 9 45.653 25.450 -3.016 1.00 0.00 H new ATOM 0 HG22 THR A 9 45.697 23.702 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A 9 45.463 24.286 -4.349 1.00 0.00 H new ATOM 129 N PHE A 10 42.721 23.590 -5.796 1.00 0.00 N ATOM 130 CA PHE A 10 42.847 23.405 -7.277 1.00 0.00 C ATOM 131 C PHE A 10 44.217 23.879 -7.786 1.00 0.00 C ATOM 132 O PHE A 10 44.800 24.792 -7.231 1.00 0.00 O ATOM 133 CB PHE A 10 41.734 24.202 -7.973 1.00 0.00 C ATOM 134 CG PHE A 10 41.823 23.966 -9.491 1.00 0.00 C ATOM 135 CD1 PHE A 10 41.440 22.749 -10.017 1.00 0.00 C ATOM 136 CD2 PHE A 10 42.280 24.953 -10.346 1.00 0.00 C ATOM 137 CE1 PHE A 10 41.508 22.517 -11.370 1.00 0.00 C ATOM 138 CE2 PHE A 10 42.350 24.721 -11.704 1.00 0.00 C ATOM 139 CZ PHE A 10 41.965 23.501 -12.218 1.00 0.00 C ATOM 0 H PHE A 10 42.109 24.356 -5.513 1.00 0.00 H new ATOM 0 HA PHE A 10 42.755 22.343 -7.505 1.00 0.00 H new ATOM 0 HB2 PHE A 10 40.758 23.890 -7.600 1.00 0.00 H new ATOM 0 HB3 PHE A 10 41.836 25.264 -7.750 1.00 0.00 H new ATOM 0 HD1 PHE A 10 41.083 21.971 -9.359 1.00 0.00 H new ATOM 0 HD2 PHE A 10 42.584 25.910 -9.948 1.00 0.00 H new ATOM 0 HE1 PHE A 10 41.202 21.561 -11.769 1.00 0.00 H new ATOM 0 HE2 PHE A 10 42.707 25.496 -12.366 1.00 0.00 H new ATOM 0 HZ PHE A 10 42.022 23.318 -13.281 1.00 0.00 H new ATOM 149 N GLN A 11 44.675 23.236 -8.833 1.00 0.00 N ATOM 150 CA GLN A 11 45.990 23.561 -9.463 1.00 0.00 C ATOM 151 C GLN A 11 45.871 23.244 -10.943 1.00 0.00 C ATOM 152 O GLN A 11 44.939 22.588 -11.369 1.00 0.00 O ATOM 153 CB GLN A 11 47.123 22.712 -8.811 1.00 0.00 C ATOM 154 CG GLN A 11 47.202 23.086 -7.315 1.00 0.00 C ATOM 155 CD GLN A 11 48.375 22.433 -6.581 1.00 0.00 C ATOM 156 OE1 GLN A 11 48.971 21.460 -7.002 1.00 0.00 O ATOM 157 NE2 GLN A 11 48.715 22.986 -5.450 1.00 0.00 N ATOM 0 H GLN A 11 44.173 22.475 -9.290 1.00 0.00 H new ATOM 0 HA GLN A 11 46.241 24.612 -9.317 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.916 21.648 -8.927 1.00 0.00 H new ATOM 0 HB3 GLN A 11 48.076 22.907 -9.303 1.00 0.00 H new ATOM 0 HG2 GLN A 11 47.285 24.169 -7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 11 46.272 22.795 -6.827 1.00 0.00 H new ATOM 0 HE21 GLN A 11 48.207 23.802 -5.108 1.00 0.00 H new ATOM 0 HE22 GLN A 11 49.489 22.603 -4.907 1.00 0.00 H new ATOM 166 N THR A 12 46.835 23.731 -11.676 1.00 0.00 N ATOM 167 CA THR A 12 46.850 23.512 -13.146 1.00 0.00 C ATOM 168 C THR A 12 47.870 22.474 -13.627 1.00 0.00 C ATOM 169 O THR A 12 47.535 21.699 -14.502 1.00 0.00 O ATOM 170 CB THR A 12 47.118 24.880 -13.797 1.00 0.00 C ATOM 171 OG1 THR A 12 46.062 25.709 -13.328 1.00 0.00 O ATOM 172 CG2 THR A 12 46.880 24.834 -15.305 1.00 0.00 C ATOM 0 H THR A 12 47.618 24.275 -11.314 1.00 0.00 H new ATOM 0 HA THR A 12 45.887 23.095 -13.439 1.00 0.00 H new ATOM 0 HB THR A 12 48.136 25.199 -13.574 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.163 26.610 -13.701 1.00 0.00 H new ATOM 0 HG21 THR A 12 47.078 25.816 -15.735 1.00 0.00 H new ATOM 0 HG22 THR A 12 47.547 24.099 -15.756 1.00 0.00 H new ATOM 0 HG23 THR A 12 45.845 24.554 -15.502 1.00 0.00 H new ATOM 180 N CYS A 13 49.063 22.470 -13.069 1.00 0.00 N ATOM 181 CA CYS A 13 50.071 21.463 -13.535 1.00 0.00 C ATOM 182 C CYS A 13 50.690 20.543 -12.483 1.00 0.00 C ATOM 183 O CYS A 13 51.575 20.929 -11.742 1.00 0.00 O ATOM 184 CB CYS A 13 51.232 22.163 -14.238 1.00 0.00 C ATOM 185 SG CYS A 13 52.438 21.005 -14.932 1.00 0.00 S ATOM 0 H CYS A 13 49.374 23.102 -12.332 1.00 0.00 H new ATOM 0 HA CYS A 13 49.475 20.824 -14.187 1.00 0.00 H new ATOM 0 HB2 CYS A 13 50.840 22.793 -15.036 1.00 0.00 H new ATOM 0 HB3 CYS A 13 51.735 22.822 -13.530 1.00 0.00 H new ATOM 190 N ALA A 14 50.184 19.337 -12.457 1.00 0.00 N ATOM 191 CA ALA A 14 50.689 18.320 -11.491 1.00 0.00 C ATOM 192 C ALA A 14 50.315 16.889 -11.900 1.00 0.00 C ATOM 193 O ALA A 14 49.168 16.634 -12.203 1.00 0.00 O ATOM 194 CB ALA A 14 50.113 18.666 -10.127 1.00 0.00 C ATOM 0 H ALA A 14 49.436 19.012 -13.070 1.00 0.00 H new ATOM 0 HA ALA A 14 51.779 18.346 -11.471 1.00 0.00 H new ATOM 0 HB1 ALA A 14 50.461 17.942 -9.391 1.00 0.00 H new ATOM 0 HB2 ALA A 14 50.440 19.664 -9.837 1.00 0.00 H new ATOM 0 HB3 ALA A 14 49.024 18.640 -10.175 1.00 0.00 H new ATOM 200 N SER A 15 51.279 15.994 -11.901 1.00 0.00 N ATOM 201 CA SER A 15 50.990 14.572 -12.287 1.00 0.00 C ATOM 202 C SER A 15 50.336 13.901 -11.061 1.00 0.00 C ATOM 203 O SER A 15 49.815 14.573 -10.191 1.00 0.00 O ATOM 204 CB SER A 15 52.303 13.827 -12.630 1.00 0.00 C ATOM 205 OG SER A 15 51.899 12.641 -13.300 1.00 0.00 O ATOM 0 H SER A 15 52.249 16.186 -11.652 1.00 0.00 H new ATOM 0 HA SER A 15 50.340 14.539 -13.162 1.00 0.00 H new ATOM 0 HB2 SER A 15 52.947 14.437 -13.264 1.00 0.00 H new ATOM 0 HB3 SER A 15 52.870 13.595 -11.729 1.00 0.00 H new ATOM 0 HG SER A 15 52.691 12.120 -13.548 1.00 0.00 H new ATOM 211 N SER A 16 50.386 12.594 -11.028 1.00 0.00 N ATOM 212 CA SER A 16 49.795 11.826 -9.900 1.00 0.00 C ATOM 213 C SER A 16 50.900 11.501 -8.868 1.00 0.00 C ATOM 214 O SER A 16 50.816 10.489 -8.199 1.00 0.00 O ATOM 215 CB SER A 16 49.164 10.547 -10.502 1.00 0.00 C ATOM 216 OG SER A 16 48.542 9.887 -9.408 1.00 0.00 O ATOM 0 H SER A 16 50.820 12.020 -11.750 1.00 0.00 H new ATOM 0 HA SER A 16 49.026 12.394 -9.376 1.00 0.00 H new ATOM 0 HB2 SER A 16 48.438 10.793 -11.277 1.00 0.00 H new ATOM 0 HB3 SER A 16 49.922 9.914 -10.964 1.00 0.00 H new ATOM 0 HG SER A 16 49.134 9.918 -8.628 1.00 0.00 H new ATOM 222 N CYS A 17 51.905 12.348 -8.762 1.00 0.00 N ATOM 223 CA CYS A 17 53.003 12.076 -7.768 1.00 0.00 C ATOM 224 C CYS A 17 52.884 13.074 -6.587 1.00 0.00 C ATOM 225 O CYS A 17 53.620 14.041 -6.525 1.00 0.00 O ATOM 226 CB CYS A 17 54.392 12.232 -8.456 1.00 0.00 C ATOM 227 SG CYS A 17 55.077 13.850 -8.906 1.00 0.00 S ATOM 0 H CYS A 17 52.012 13.201 -9.310 1.00 0.00 H new ATOM 0 HA CYS A 17 52.909 11.057 -7.393 1.00 0.00 H new ATOM 0 HB2 CYS A 17 55.121 11.756 -7.800 1.00 0.00 H new ATOM 0 HB3 CYS A 17 54.355 11.643 -9.372 1.00 0.00 H new ATOM 232 N PRO A 18 51.967 12.824 -5.674 1.00 0.00 N ATOM 233 CA PRO A 18 51.541 13.832 -4.678 1.00 0.00 C ATOM 234 C PRO A 18 52.693 14.386 -3.831 1.00 0.00 C ATOM 235 O PRO A 18 53.622 13.669 -3.516 1.00 0.00 O ATOM 236 CB PRO A 18 50.536 13.080 -3.784 1.00 0.00 C ATOM 237 CG PRO A 18 50.817 11.642 -4.029 1.00 0.00 C ATOM 238 CD PRO A 18 51.225 11.563 -5.467 1.00 0.00 C ATOM 0 HA PRO A 18 51.122 14.707 -5.175 1.00 0.00 H new ATOM 0 HB2 PRO A 18 50.671 13.337 -2.733 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.508 13.333 -4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 18 51.609 11.278 -3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 18 49.936 11.030 -3.835 1.00 0.00 H new ATOM 0 HD2 PRO A 18 51.850 10.691 -5.662 1.00 0.00 H new ATOM 0 HD3 PRO A 18 50.361 11.490 -6.128 1.00 0.00 H new ATOM 246 N LYS A 19 52.571 15.648 -3.504 1.00 0.00 N ATOM 247 CA LYS A 19 53.605 16.332 -2.684 1.00 0.00 C ATOM 248 C LYS A 19 53.209 16.036 -1.240 1.00 0.00 C ATOM 249 O LYS A 19 52.212 16.535 -0.755 1.00 0.00 O ATOM 250 CB LYS A 19 53.559 17.834 -2.923 1.00 0.00 C ATOM 251 CG LYS A 19 54.721 18.493 -2.161 1.00 0.00 C ATOM 252 CD LYS A 19 54.527 20.021 -2.147 1.00 0.00 C ATOM 253 CE LYS A 19 55.713 20.664 -1.401 1.00 0.00 C ATOM 254 NZ LYS A 19 55.585 22.148 -1.414 1.00 0.00 N ATOM 0 H LYS A 19 51.785 16.238 -3.777 1.00 0.00 H new ATOM 0 HA LYS A 19 54.612 15.992 -2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 19 53.636 18.049 -3.989 1.00 0.00 H new ATOM 0 HB3 LYS A 19 52.606 18.241 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 19 54.763 18.112 -1.141 1.00 0.00 H new ATOM 0 HG3 LYS A 19 55.670 18.241 -2.635 1.00 0.00 H new ATOM 0 HD2 LYS A 19 54.470 20.404 -3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 19 53.588 20.278 -1.656 1.00 0.00 H new ATOM 0 HE2 LYS A 19 55.744 20.303 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 19 56.651 20.368 -1.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 56.469 22.570 -1.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 54.799 22.423 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 55.397 22.489 -0.449 1.00 0.00 H new ATOM 268 N THR A 20 54.009 15.228 -0.608 1.00 0.00 N ATOM 269 CA THR A 20 53.746 14.848 0.804 1.00 0.00 C ATOM 270 C THR A 20 54.905 15.265 1.704 1.00 0.00 C ATOM 271 O THR A 20 55.884 15.819 1.239 1.00 0.00 O ATOM 272 CB THR A 20 53.547 13.329 0.853 1.00 0.00 C ATOM 273 OG1 THR A 20 54.770 12.777 0.387 1.00 0.00 O ATOM 274 CG2 THR A 20 52.509 12.855 -0.189 1.00 0.00 C ATOM 0 H THR A 20 54.845 14.809 -1.016 1.00 0.00 H new ATOM 0 HA THR A 20 52.854 15.359 1.167 1.00 0.00 H new ATOM 0 HB THR A 20 53.237 13.042 1.858 1.00 0.00 H new ATOM 0 HG1 THR A 20 54.601 12.235 -0.412 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.396 11.773 -0.123 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.550 13.333 0.010 1.00 0.00 H new ATOM 0 HG23 THR A 20 52.848 13.124 -1.189 1.00 0.00 H new ATOM 282 N CYS A 21 54.747 14.986 2.976 1.00 0.00 N ATOM 283 CA CYS A 21 55.813 15.335 3.964 1.00 0.00 C ATOM 284 C CYS A 21 57.112 14.636 3.527 1.00 0.00 C ATOM 285 O CYS A 21 58.202 15.043 3.875 1.00 0.00 O ATOM 286 CB CYS A 21 55.358 14.860 5.343 1.00 0.00 C ATOM 287 SG CYS A 21 53.840 15.578 6.030 1.00 0.00 S ATOM 0 H CYS A 21 53.924 14.531 3.372 1.00 0.00 H new ATOM 0 HA CYS A 21 55.992 16.409 4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 21 55.226 13.779 5.298 1.00 0.00 H new ATOM 0 HB3 CYS A 21 56.168 15.053 6.047 1.00 0.00 H new ATOM 292 N GLU A 22 56.932 13.585 2.767 1.00 0.00 N ATOM 293 CA GLU A 22 58.092 12.805 2.248 1.00 0.00 C ATOM 294 C GLU A 22 58.823 13.713 1.228 1.00 0.00 C ATOM 295 O GLU A 22 60.031 13.837 1.291 1.00 0.00 O ATOM 296 CB GLU A 22 57.537 11.517 1.595 1.00 0.00 C ATOM 297 CG GLU A 22 58.655 10.582 1.053 1.00 0.00 C ATOM 298 CD GLU A 22 59.447 11.229 -0.103 1.00 0.00 C ATOM 299 OE1 GLU A 22 58.805 11.598 -1.073 1.00 0.00 O ATOM 300 OE2 GLU A 22 60.656 11.319 0.046 1.00 0.00 O ATOM 0 H GLU A 22 56.019 13.232 2.482 1.00 0.00 H new ATOM 0 HA GLU A 22 58.797 12.511 3.025 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.939 10.974 2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 22 56.870 11.789 0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 22 59.339 10.329 1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 22 58.210 9.648 0.708 1.00 0.00 H new ATOM 307 N THR A 23 58.081 14.324 0.328 1.00 0.00 N ATOM 308 CA THR A 23 58.719 15.222 -0.692 1.00 0.00 C ATOM 309 C THR A 23 59.053 16.611 -0.125 1.00 0.00 C ATOM 310 O THR A 23 60.207 16.848 0.174 1.00 0.00 O ATOM 311 CB THR A 23 57.781 15.400 -1.933 1.00 0.00 C ATOM 312 OG1 THR A 23 56.527 15.843 -1.441 1.00 0.00 O ATOM 313 CG2 THR A 23 57.469 14.093 -2.653 1.00 0.00 C ATOM 0 H THR A 23 57.067 14.240 0.257 1.00 0.00 H new ATOM 0 HA THR A 23 59.650 14.738 -0.987 1.00 0.00 H new ATOM 0 HB THR A 23 58.286 16.079 -2.621 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.488 15.704 -0.472 1.00 0.00 H new ATOM 0 HG21 THR A 23 56.815 14.292 -3.502 1.00 0.00 H new ATOM 0 HG22 THR A 23 58.396 13.643 -3.007 1.00 0.00 H new ATOM 0 HG23 THR A 23 56.973 13.408 -1.965 1.00 0.00 H new ATOM 321 N ARG A 24 58.068 17.478 0.008 1.00 0.00 N ATOM 322 CA ARG A 24 58.263 18.874 0.544 1.00 0.00 C ATOM 323 C ARG A 24 59.057 19.786 -0.405 1.00 0.00 C ATOM 324 O ARG A 24 59.071 20.994 -0.266 1.00 0.00 O ATOM 325 CB ARG A 24 59.022 18.850 1.871 1.00 0.00 C ATOM 326 CG ARG A 24 58.250 18.066 2.924 1.00 0.00 C ATOM 327 CD ARG A 24 59.098 18.013 4.208 1.00 0.00 C ATOM 328 NE ARG A 24 58.300 17.339 5.280 1.00 0.00 N ATOM 329 CZ ARG A 24 58.530 17.554 6.552 1.00 0.00 C ATOM 330 NH1 ARG A 24 59.474 18.371 6.937 1.00 0.00 N ATOM 331 NH2 ARG A 24 57.790 16.926 7.420 1.00 0.00 N ATOM 0 H ARG A 24 57.102 17.267 -0.242 1.00 0.00 H new ATOM 0 HA ARG A 24 57.255 19.271 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 24 60.004 18.401 1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 24 59.187 19.870 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 24 57.290 18.542 3.123 1.00 0.00 H new ATOM 0 HG3 ARG A 24 58.038 17.058 2.567 1.00 0.00 H new ATOM 0 HD2 ARG A 24 60.025 17.468 4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 24 59.376 19.020 4.520 1.00 0.00 H new ATOM 0 HE ARG A 24 57.556 16.694 5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 24 60.046 18.853 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 24 59.639 18.527 7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 24 57.059 16.290 7.102 1.00 0.00 H new ATOM 0 HH22 ARG A 24 57.942 17.070 8.418 1.00 0.00 H new ATOM 345 N ASN A 25 59.687 19.143 -1.344 1.00 0.00 N ATOM 346 CA ASN A 25 60.527 19.787 -2.376 1.00 0.00 C ATOM 347 C ASN A 25 59.776 20.785 -3.278 1.00 0.00 C ATOM 348 O ASN A 25 59.714 21.966 -3.004 1.00 0.00 O ATOM 349 CB ASN A 25 61.146 18.616 -3.179 1.00 0.00 C ATOM 350 CG ASN A 25 62.076 17.786 -2.284 1.00 0.00 C ATOM 351 OD1 ASN A 25 61.765 16.544 -2.029 1.00 0.00 O flip ATOM 352 ND2 ASN A 25 63.091 18.257 -1.811 1.00 0.00 N flip ATOM 0 H ASN A 25 59.646 18.128 -1.437 1.00 0.00 H new ATOM 0 HA ASN A 25 61.285 20.415 -1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.354 17.982 -3.579 1.00 0.00 H new ATOM 0 HB3 ASN A 25 61.703 19.005 -4.031 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.342 19.226 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 25 63.692 17.683 -1.220 1.00 0.00 H new ATOM 359 N LYS A 26 59.237 20.229 -4.325 1.00 0.00 N ATOM 360 CA LYS A 26 58.456 20.926 -5.378 1.00 0.00 C ATOM 361 C LYS A 26 57.200 21.556 -4.786 1.00 0.00 C ATOM 362 O LYS A 26 56.411 20.893 -4.150 1.00 0.00 O ATOM 363 CB LYS A 26 58.182 19.842 -6.443 1.00 0.00 C ATOM 364 CG LYS A 26 57.415 18.646 -5.825 1.00 0.00 C ATOM 365 CD LYS A 26 57.509 17.437 -6.764 1.00 0.00 C ATOM 366 CE LYS A 26 56.950 17.756 -8.157 1.00 0.00 C ATOM 367 NZ LYS A 26 56.977 16.530 -9.005 1.00 0.00 N ATOM 0 H LYS A 26 59.319 19.228 -4.502 1.00 0.00 H new ATOM 0 HA LYS A 26 58.983 21.766 -5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 26 57.602 20.268 -7.261 1.00 0.00 H new ATOM 0 HB3 LYS A 26 59.125 19.496 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 26 57.834 18.396 -4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 26 56.371 18.914 -5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 26 58.550 17.125 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 26 56.960 16.599 -6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 26 55.929 18.128 -8.073 1.00 0.00 H new ATOM 0 HE3 LYS A 26 57.540 18.545 -8.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 57.083 16.801 -10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 57.778 15.930 -8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 56.089 16.003 -8.881 1.00 0.00 H new ATOM 381 N LEU A 27 57.087 22.831 -5.035 1.00 0.00 N ATOM 382 CA LEU A 27 55.932 23.667 -4.549 1.00 0.00 C ATOM 383 C LEU A 27 54.609 23.487 -5.324 1.00 0.00 C ATOM 384 O LEU A 27 53.888 24.419 -5.628 1.00 0.00 O ATOM 385 CB LEU A 27 56.320 25.175 -4.594 1.00 0.00 C ATOM 386 CG LEU A 27 57.491 25.581 -3.640 1.00 0.00 C ATOM 387 CD1 LEU A 27 58.843 24.944 -4.028 1.00 0.00 C ATOM 388 CD2 LEU A 27 57.639 27.117 -3.660 1.00 0.00 C ATOM 0 H LEU A 27 57.773 23.356 -5.577 1.00 0.00 H new ATOM 0 HA LEU A 27 55.743 23.315 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 27 56.597 25.434 -5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 27 55.442 25.769 -4.341 1.00 0.00 H new ATOM 0 HG LEU A 27 57.238 25.213 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 27 59.612 25.267 -3.326 1.00 0.00 H new ATOM 0 HD12 LEU A 27 58.756 23.858 -3.997 1.00 0.00 H new ATOM 0 HD13 LEU A 27 59.117 25.257 -5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 27 58.453 27.413 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 27 57.858 27.448 -4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 27 56.711 27.576 -3.321 1.00 0.00 H new ATOM 400 N VAL A 28 54.356 22.245 -5.602 1.00 0.00 N ATOM 401 CA VAL A 28 53.144 21.773 -6.343 1.00 0.00 C ATOM 402 C VAL A 28 52.901 20.320 -5.978 1.00 0.00 C ATOM 403 O VAL A 28 53.804 19.641 -5.530 1.00 0.00 O ATOM 404 CB VAL A 28 53.337 21.844 -7.883 1.00 0.00 C ATOM 405 CG1 VAL A 28 53.454 23.302 -8.374 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.647 21.111 -8.284 1.00 0.00 C ATOM 0 H VAL A 28 54.979 21.485 -5.329 1.00 0.00 H new ATOM 0 HA VAL A 28 52.309 22.417 -6.067 1.00 0.00 H new ATOM 0 HB VAL A 28 52.465 21.375 -8.338 1.00 0.00 H new ATOM 0 HG11 VAL A 28 53.588 23.312 -9.456 1.00 0.00 H new ATOM 0 HG12 VAL A 28 52.546 23.847 -8.116 1.00 0.00 H new ATOM 0 HG13 VAL A 28 54.311 23.779 -7.898 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.777 21.164 -9.365 1.00 0.00 H new ATOM 0 HG22 VAL A 28 55.495 21.587 -7.793 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.589 20.067 -7.976 1.00 0.00 H new ATOM 416 N LEU A 29 51.681 19.900 -6.191 1.00 0.00 N ATOM 417 CA LEU A 29 51.287 18.494 -5.886 1.00 0.00 C ATOM 418 C LEU A 29 52.269 17.527 -6.546 1.00 0.00 C ATOM 419 O LEU A 29 52.710 16.550 -5.978 1.00 0.00 O ATOM 420 CB LEU A 29 49.866 18.283 -6.418 1.00 0.00 C ATOM 421 CG LEU A 29 49.380 16.814 -6.199 1.00 0.00 C ATOM 422 CD1 LEU A 29 49.202 16.518 -4.691 1.00 0.00 C ATOM 423 CD2 LEU A 29 48.066 16.561 -6.956 1.00 0.00 C ATOM 0 H LEU A 29 50.932 20.480 -6.568 1.00 0.00 H new ATOM 0 HA LEU A 29 51.310 18.306 -4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 29 49.184 18.971 -5.918 1.00 0.00 H new ATOM 0 HB3 LEU A 29 49.836 18.522 -7.481 1.00 0.00 H new ATOM 0 HG LEU A 29 50.140 16.140 -6.594 1.00 0.00 H new ATOM 0 HD11 LEU A 29 48.863 15.490 -4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 29 50.154 16.655 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 29 48.463 17.200 -4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 29 47.743 15.533 -6.791 1.00 0.00 H new ATOM 0 HD22 LEU A 29 47.299 17.245 -6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 29 48.223 16.726 -8.022 1.00 0.00 H new ATOM 435 N CYS A 30 52.561 17.884 -7.758 1.00 0.00 N ATOM 436 CA CYS A 30 53.500 17.111 -8.617 1.00 0.00 C ATOM 437 C CYS A 30 53.922 18.008 -9.794 1.00 0.00 C ATOM 438 O CYS A 30 53.367 19.074 -9.974 1.00 0.00 O ATOM 439 CB CYS A 30 52.799 15.848 -9.122 1.00 0.00 C ATOM 440 SG CYS A 30 53.814 14.783 -10.174 1.00 0.00 S ATOM 0 H CYS A 30 52.173 18.713 -8.209 1.00 0.00 H new ATOM 0 HA CYS A 30 54.384 16.811 -8.055 1.00 0.00 H new ATOM 0 HB2 CYS A 30 52.461 15.269 -8.262 1.00 0.00 H new ATOM 0 HB3 CYS A 30 51.909 16.142 -9.678 1.00 0.00 H new ATOM 445 N ASP A 31 54.887 17.560 -10.561 1.00 0.00 N ATOM 446 CA ASP A 31 55.371 18.364 -11.731 1.00 0.00 C ATOM 447 C ASP A 31 55.643 17.507 -12.986 1.00 0.00 C ATOM 448 O ASP A 31 55.750 18.039 -14.075 1.00 0.00 O ATOM 449 CB ASP A 31 56.657 19.096 -11.296 1.00 0.00 C ATOM 450 CG ASP A 31 57.182 19.985 -12.439 1.00 0.00 C ATOM 451 OD1 ASP A 31 56.602 21.045 -12.611 1.00 0.00 O ATOM 452 OD2 ASP A 31 58.129 19.552 -13.076 1.00 0.00 O ATOM 0 H ASP A 31 55.363 16.668 -10.427 1.00 0.00 H new ATOM 0 HA ASP A 31 54.588 19.067 -12.015 1.00 0.00 H new ATOM 0 HB2 ASP A 31 56.456 19.706 -10.416 1.00 0.00 H new ATOM 0 HB3 ASP A 31 57.419 18.369 -11.013 1.00 0.00 H new ATOM 457 N LYS A 32 55.743 16.214 -12.802 1.00 0.00 N ATOM 458 CA LYS A 32 56.012 15.268 -13.939 1.00 0.00 C ATOM 459 C LYS A 32 54.989 15.371 -15.091 1.00 0.00 C ATOM 460 O LYS A 32 55.268 14.966 -16.204 1.00 0.00 O ATOM 461 CB LYS A 32 56.017 13.825 -13.381 1.00 0.00 C ATOM 462 CG LYS A 32 57.049 13.659 -12.230 1.00 0.00 C ATOM 463 CD LYS A 32 58.488 13.966 -12.704 1.00 0.00 C ATOM 464 CE LYS A 32 59.456 13.770 -11.526 1.00 0.00 C ATOM 465 NZ LYS A 32 60.849 14.066 -11.962 1.00 0.00 N ATOM 0 H LYS A 32 55.648 15.761 -11.893 1.00 0.00 H new ATOM 0 HA LYS A 32 56.977 15.541 -14.366 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.021 13.572 -13.017 1.00 0.00 H new ATOM 0 HB3 LYS A 32 56.250 13.125 -14.183 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.787 14.324 -11.407 1.00 0.00 H new ATOM 0 HG3 LYS A 32 57.003 12.641 -11.843 1.00 0.00 H new ATOM 0 HD2 LYS A 32 58.761 13.308 -13.529 1.00 0.00 H new ATOM 0 HD3 LYS A 32 58.551 14.988 -13.077 1.00 0.00 H new ATOM 0 HE2 LYS A 32 59.177 14.425 -10.701 1.00 0.00 H new ATOM 0 HE3 LYS A 32 59.391 12.747 -11.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 61.499 13.932 -11.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 61.115 13.423 -12.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 60.907 15.050 -12.294 1.00 0.00 H new ATOM 479 N LYS A 33 53.840 15.910 -14.781 1.00 0.00 N ATOM 480 CA LYS A 33 52.734 16.088 -15.776 1.00 0.00 C ATOM 481 C LYS A 33 51.852 17.244 -15.313 1.00 0.00 C ATOM 482 O LYS A 33 51.919 17.643 -14.168 1.00 0.00 O ATOM 483 CB LYS A 33 51.916 14.768 -15.860 1.00 0.00 C ATOM 484 CG LYS A 33 50.675 14.892 -16.769 1.00 0.00 C ATOM 485 CD LYS A 33 51.058 15.226 -18.231 1.00 0.00 C ATOM 486 CE LYS A 33 49.770 15.428 -19.047 1.00 0.00 C ATOM 487 NZ LYS A 33 48.980 16.560 -18.477 1.00 0.00 N ATOM 0 H LYS A 33 53.612 16.247 -13.846 1.00 0.00 H new ATOM 0 HA LYS A 33 53.130 16.316 -16.766 1.00 0.00 H new ATOM 0 HB2 LYS A 33 52.558 13.971 -16.235 1.00 0.00 H new ATOM 0 HB3 LYS A 33 51.600 14.477 -14.858 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.114 13.958 -16.746 1.00 0.00 H new ATOM 0 HG3 LYS A 33 50.017 15.669 -16.380 1.00 0.00 H new ATOM 0 HD2 LYS A 33 51.671 16.127 -18.264 1.00 0.00 H new ATOM 0 HD3 LYS A 33 51.653 14.419 -18.659 1.00 0.00 H new ATOM 0 HE2 LYS A 33 50.017 15.634 -20.088 1.00 0.00 H new ATOM 0 HE3 LYS A 33 49.175 14.515 -19.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 48.235 16.836 -19.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 48.546 16.263 -17.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 49.609 17.371 -18.306 1.00 0.00 H new ATOM 501 N CYS A 34 51.057 17.746 -16.226 1.00 0.00 N ATOM 502 CA CYS A 34 50.153 18.873 -15.890 1.00 0.00 C ATOM 503 C CYS A 34 48.653 18.550 -15.867 1.00 0.00 C ATOM 504 O CYS A 34 47.902 18.869 -16.770 1.00 0.00 O ATOM 505 CB CYS A 34 50.371 20.010 -16.868 1.00 0.00 C ATOM 506 SG CYS A 34 51.936 20.920 -16.887 1.00 0.00 S ATOM 0 H CYS A 34 51.000 17.418 -17.190 1.00 0.00 H new ATOM 0 HA CYS A 34 50.421 19.136 -14.867 1.00 0.00 H new ATOM 0 HB2 CYS A 34 50.222 19.606 -17.869 1.00 0.00 H new ATOM 0 HB3 CYS A 34 49.578 20.738 -16.697 1.00 0.00 H new ATOM 511 N ASN A 35 48.280 17.905 -14.801 1.00 0.00 N ATOM 512 CA ASN A 35 46.846 17.518 -14.604 1.00 0.00 C ATOM 513 C ASN A 35 46.201 18.691 -13.837 1.00 0.00 C ATOM 514 O ASN A 35 46.550 18.948 -12.700 1.00 0.00 O ATOM 515 CB ASN A 35 46.695 16.244 -13.735 1.00 0.00 C ATOM 516 CG ASN A 35 47.506 15.065 -14.288 1.00 0.00 C ATOM 517 OD1 ASN A 35 48.000 14.215 -13.428 1.00 0.00 O flip ATOM 518 ND2 ASN A 35 47.695 14.906 -15.477 1.00 0.00 N flip ATOM 0 H ASN A 35 48.908 17.624 -14.048 1.00 0.00 H new ATOM 0 HA ASN A 35 46.385 17.313 -15.570 1.00 0.00 H new ATOM 0 HB2 ASN A 35 47.020 16.460 -12.717 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.643 15.965 -13.682 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.309 15.570 -16.148 1.00 0.00 H new ATOM 0 HD22 ASN A 35 48.240 14.108 -15.805 1.00 0.00 H new ATOM 525 N GLN A 36 45.289 19.368 -14.485 1.00 0.00 N ATOM 526 CA GLN A 36 44.581 20.529 -13.857 1.00 0.00 C ATOM 527 C GLN A 36 43.391 20.082 -13.002 1.00 0.00 C ATOM 528 O GLN A 36 42.231 20.206 -13.339 1.00 0.00 O ATOM 529 CB GLN A 36 44.177 21.503 -15.033 1.00 0.00 C ATOM 530 CG GLN A 36 43.542 20.814 -16.287 1.00 0.00 C ATOM 531 CD GLN A 36 42.257 20.041 -15.987 1.00 0.00 C ATOM 532 OE1 GLN A 36 42.268 18.838 -15.816 1.00 0.00 O ATOM 533 NE2 GLN A 36 41.130 20.693 -15.911 1.00 0.00 N ATOM 0 H GLN A 36 44.998 19.163 -15.441 1.00 0.00 H new ATOM 0 HA GLN A 36 45.230 21.051 -13.154 1.00 0.00 H new ATOM 0 HB2 GLN A 36 43.471 22.238 -14.647 1.00 0.00 H new ATOM 0 HB3 GLN A 36 45.065 22.050 -15.350 1.00 0.00 H new ATOM 0 HG2 GLN A 36 43.329 21.575 -17.038 1.00 0.00 H new ATOM 0 HG3 GLN A 36 44.272 20.131 -16.722 1.00 0.00 H new ATOM 0 HE21 GLN A 36 41.114 21.703 -16.054 1.00 0.00 H new ATOM 0 HE22 GLN A 36 40.264 20.193 -15.709 1.00 0.00 H new ATOM 542 N ARG A 37 43.777 19.558 -11.869 1.00 0.00 N ATOM 543 CA ARG A 37 42.816 19.041 -10.850 1.00 0.00 C ATOM 544 C ARG A 37 43.253 19.561 -9.478 1.00 0.00 C ATOM 545 O ARG A 37 43.879 20.598 -9.395 1.00 0.00 O ATOM 546 CB ARG A 37 42.834 17.492 -10.918 1.00 0.00 C ATOM 547 CG ARG A 37 44.256 16.938 -10.663 1.00 0.00 C ATOM 548 CD ARG A 37 44.220 15.413 -10.795 1.00 0.00 C ATOM 549 NE ARG A 37 45.599 14.897 -10.536 1.00 0.00 N ATOM 550 CZ ARG A 37 46.003 13.742 -11.006 1.00 0.00 C ATOM 551 NH1 ARG A 37 45.211 12.994 -11.726 1.00 0.00 N ATOM 552 NH2 ARG A 37 47.218 13.369 -10.728 1.00 0.00 N ATOM 0 H ARG A 37 44.756 19.464 -11.599 1.00 0.00 H new ATOM 0 HA ARG A 37 41.797 19.380 -11.034 1.00 0.00 H new ATOM 0 HB2 ARG A 37 42.144 17.085 -10.179 1.00 0.00 H new ATOM 0 HB3 ARG A 37 42.483 17.164 -11.896 1.00 0.00 H new ATOM 0 HG2 ARG A 37 44.961 17.363 -11.378 1.00 0.00 H new ATOM 0 HG3 ARG A 37 44.600 17.223 -9.669 1.00 0.00 H new ATOM 0 HD2 ARG A 37 43.513 14.985 -10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 37 43.885 15.124 -11.791 1.00 0.00 H new ATOM 0 HE ARG A 37 46.243 15.459 -9.979 1.00 0.00 H new ATOM 0 HH11 ARG A 37 44.262 13.306 -11.931 1.00 0.00 H new ATOM 0 HH12 ARG A 37 45.542 12.098 -12.084 1.00 0.00 H new ATOM 0 HH21 ARG A 37 47.819 13.969 -10.163 1.00 0.00 H new ATOM 0 HH22 ARG A 37 47.570 12.477 -11.075 1.00 0.00 H new ATOM 566 N CYS A 38 42.922 18.836 -8.442 1.00 0.00 N ATOM 567 CA CYS A 38 43.312 19.284 -7.069 1.00 0.00 C ATOM 568 C CYS A 38 44.820 19.075 -6.775 1.00 0.00 C ATOM 569 O CYS A 38 45.533 18.507 -7.579 1.00 0.00 O ATOM 570 CB CYS A 38 42.471 18.513 -6.040 1.00 0.00 C ATOM 571 SG CYS A 38 42.783 19.067 -4.350 1.00 0.00 S ATOM 0 H CYS A 38 42.402 17.959 -8.484 1.00 0.00 H new ATOM 0 HA CYS A 38 43.124 20.356 -7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.413 18.637 -6.272 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.691 17.448 -6.118 1.00 0.00 H new ATOM 576 N GLY A 39 45.248 19.550 -5.625 1.00 0.00 N ATOM 577 CA GLY A 39 46.671 19.440 -5.173 1.00 0.00 C ATOM 578 C GLY A 39 46.890 20.294 -3.913 1.00 0.00 C ATOM 579 O GLY A 39 46.321 21.364 -3.820 1.00 0.00 O ATOM 0 H GLY A 39 44.642 20.028 -4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 39 46.915 18.399 -4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 39 47.340 19.771 -5.967 1.00 0.00 H new ATOM 583 N CYS A 40 47.697 19.814 -2.988 1.00 0.00 N ATOM 584 CA CYS A 40 47.980 20.564 -1.718 1.00 0.00 C ATOM 585 C CYS A 40 48.267 22.036 -1.922 1.00 0.00 C ATOM 586 O CYS A 40 48.673 22.458 -2.983 1.00 0.00 O ATOM 587 CB CYS A 40 49.203 20.013 -0.975 1.00 0.00 C ATOM 588 SG CYS A 40 49.175 18.316 -0.364 1.00 0.00 S ATOM 0 H CYS A 40 48.179 18.918 -3.063 1.00 0.00 H new ATOM 0 HA CYS A 40 47.061 20.433 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 40 50.061 20.107 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.389 20.665 -0.122 1.00 0.00 H new ATOM 593 N ILE A 41 48.050 22.776 -0.872 1.00 0.00 N ATOM 594 CA ILE A 41 48.298 24.242 -0.947 1.00 0.00 C ATOM 595 C ILE A 41 49.820 24.384 -1.149 1.00 0.00 C ATOM 596 O ILE A 41 50.580 23.509 -0.775 1.00 0.00 O ATOM 597 CB ILE A 41 47.939 24.965 0.368 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.604 24.482 1.028 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.820 26.465 0.026 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.377 24.591 0.113 1.00 0.00 C ATOM 0 H ILE A 41 47.714 22.433 0.028 1.00 0.00 H new ATOM 0 HA ILE A 41 47.693 24.679 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 41 48.719 24.747 1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 41 46.720 23.444 1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 41 46.425 25.067 1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 41 47.566 27.024 0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.770 26.825 -0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 41 47.040 26.607 -0.722 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.494 24.237 0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 41 45.232 25.631 -0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 41 45.532 23.982 -0.778 1.00 0.00 H new ATOM 612 N SER A 42 50.213 25.482 -1.730 1.00 0.00 N ATOM 613 CA SER A 42 51.667 25.730 -1.976 1.00 0.00 C ATOM 614 C SER A 42 52.278 26.201 -0.651 1.00 0.00 C ATOM 615 O SER A 42 52.359 27.378 -0.353 1.00 0.00 O ATOM 616 CB SER A 42 51.814 26.805 -3.072 1.00 0.00 C ATOM 617 OG SER A 42 51.190 26.220 -4.207 1.00 0.00 O ATOM 0 H SER A 42 49.589 26.224 -2.048 1.00 0.00 H new ATOM 0 HA SER A 42 52.180 24.831 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 42 51.329 27.738 -2.785 1.00 0.00 H new ATOM 0 HB3 SER A 42 52.861 27.037 -3.267 1.00 0.00 H new ATOM 0 HG SER A 42 51.235 26.843 -4.962 1.00 0.00 H new ATOM 623 N GLY A 43 52.686 25.210 0.095 1.00 0.00 N ATOM 624 CA GLY A 43 53.310 25.414 1.433 1.00 0.00 C ATOM 625 C GLY A 43 52.972 24.196 2.302 1.00 0.00 C ATOM 626 O GLY A 43 53.671 23.902 3.251 1.00 0.00 O ATOM 0 H GLY A 43 52.609 24.231 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.390 25.526 1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.934 26.328 1.894 1.00 0.00 H new ATOM 630 N THR A 44 51.903 23.527 1.935 1.00 0.00 N ATOM 631 CA THR A 44 51.441 22.318 2.673 1.00 0.00 C ATOM 632 C THR A 44 51.755 21.080 1.846 1.00 0.00 C ATOM 633 O THR A 44 51.953 21.145 0.647 1.00 0.00 O ATOM 634 CB THR A 44 49.913 22.362 2.918 1.00 0.00 C ATOM 635 OG1 THR A 44 49.289 22.426 1.641 1.00 0.00 O ATOM 636 CG2 THR A 44 49.488 23.646 3.609 1.00 0.00 C ATOM 0 H THR A 44 51.322 23.779 1.136 1.00 0.00 H new ATOM 0 HA THR A 44 51.955 22.289 3.634 1.00 0.00 H new ATOM 0 HB THR A 44 49.643 21.496 3.522 1.00 0.00 H new ATOM 0 HG1 THR A 44 48.482 21.870 1.643 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.409 23.637 3.762 1.00 0.00 H new ATOM 0 HG22 THR A 44 49.991 23.724 4.573 1.00 0.00 H new ATOM 0 HG23 THR A 44 49.759 24.500 2.988 1.00 0.00 H new ATOM 644 N VAL A 45 51.781 19.989 2.553 1.00 0.00 N ATOM 645 CA VAL A 45 52.065 18.665 1.938 1.00 0.00 C ATOM 646 C VAL A 45 51.173 17.583 2.520 1.00 0.00 C ATOM 647 O VAL A 45 51.076 17.423 3.721 1.00 0.00 O ATOM 648 CB VAL A 45 53.548 18.280 2.152 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.406 19.213 1.346 1.00 0.00 C ATOM 650 CG2 VAL A 45 54.017 18.422 3.615 1.00 0.00 C ATOM 0 H VAL A 45 51.613 19.959 3.559 1.00 0.00 H new ATOM 0 HA VAL A 45 51.859 18.746 0.871 1.00 0.00 H new ATOM 0 HB VAL A 45 53.639 17.235 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.456 18.955 1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.148 19.124 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.238 20.238 1.676 1.00 0.00 H new ATOM 0 HG21 VAL A 45 55.066 18.135 3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 45 53.900 19.457 3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.417 17.774 4.254 1.00 0.00 H new ATOM 660 N LEU A 46 50.560 16.875 1.606 1.00 0.00 N ATOM 661 CA LEU A 46 49.627 15.758 1.929 1.00 0.00 C ATOM 662 C LEU A 46 50.342 14.826 2.916 1.00 0.00 C ATOM 663 O LEU A 46 51.190 14.055 2.517 1.00 0.00 O ATOM 664 CB LEU A 46 49.275 15.065 0.592 1.00 0.00 C ATOM 665 CG LEU A 46 48.202 13.965 0.764 1.00 0.00 C ATOM 666 CD1 LEU A 46 46.867 14.615 1.210 1.00 0.00 C ATOM 667 CD2 LEU A 46 47.998 13.228 -0.575 1.00 0.00 C ATOM 0 H LEU A 46 50.676 17.036 0.605 1.00 0.00 H new ATOM 0 HA LEU A 46 48.700 16.087 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 46 48.917 15.811 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.177 14.626 0.165 1.00 0.00 H new ATOM 0 HG LEU A 46 48.529 13.252 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.109 13.842 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 46 47.013 15.133 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.539 15.328 0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.241 12.453 -0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.670 13.938 -1.335 1.00 0.00 H new ATOM 0 HD23 LEU A 46 48.938 12.772 -0.886 1.00 0.00 H new ATOM 679 N LYS A 47 49.952 14.966 4.163 1.00 0.00 N ATOM 680 CA LYS A 47 50.494 14.182 5.326 1.00 0.00 C ATOM 681 C LYS A 47 51.350 12.957 4.953 1.00 0.00 C ATOM 682 O LYS A 47 52.482 12.844 5.380 1.00 0.00 O ATOM 683 CB LYS A 47 49.271 13.775 6.187 1.00 0.00 C ATOM 684 CG LYS A 47 49.552 12.877 7.441 1.00 0.00 C ATOM 685 CD LYS A 47 50.391 13.510 8.597 1.00 0.00 C ATOM 686 CE LYS A 47 51.865 13.780 8.251 1.00 0.00 C ATOM 687 NZ LYS A 47 52.568 14.293 9.456 1.00 0.00 N ATOM 0 H LYS A 47 49.233 15.636 4.437 1.00 0.00 H new ATOM 0 HA LYS A 47 51.195 14.816 5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.777 14.686 6.526 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.564 13.249 5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.593 12.562 7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 47 50.066 11.977 7.104 1.00 0.00 H new ATOM 0 HD2 LYS A 47 49.924 14.449 8.894 1.00 0.00 H new ATOM 0 HD3 LYS A 47 50.351 12.847 9.461 1.00 0.00 H new ATOM 0 HE2 LYS A 47 52.341 12.864 7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 47 51.933 14.505 7.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 53.513 14.635 9.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 52.022 15.075 9.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 52.662 13.528 10.155 1.00 0.00 H new ATOM 701 N SER A 48 50.776 12.083 4.165 1.00 0.00 N ATOM 702 CA SER A 48 51.494 10.847 3.721 1.00 0.00 C ATOM 703 C SER A 48 51.352 10.659 2.216 1.00 0.00 C ATOM 704 O SER A 48 50.681 11.429 1.555 1.00 0.00 O ATOM 705 CB SER A 48 50.903 9.631 4.464 1.00 0.00 C ATOM 706 OG SER A 48 51.152 9.900 5.836 1.00 0.00 O ATOM 0 H SER A 48 49.826 12.174 3.805 1.00 0.00 H new ATOM 0 HA SER A 48 52.555 10.942 3.954 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.836 9.525 4.267 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.379 8.703 4.148 1.00 0.00 H new ATOM 0 HG SER A 48 50.801 9.166 6.382 1.00 0.00 H new ATOM 712 N LYS A 49 52.006 9.620 1.752 1.00 0.00 N ATOM 713 CA LYS A 49 52.028 9.222 0.307 1.00 0.00 C ATOM 714 C LYS A 49 50.671 9.371 -0.384 1.00 0.00 C ATOM 715 O LYS A 49 50.616 9.535 -1.588 1.00 0.00 O ATOM 716 CB LYS A 49 52.505 7.753 0.210 1.00 0.00 C ATOM 717 CG LYS A 49 53.956 7.523 0.753 1.00 0.00 C ATOM 718 CD LYS A 49 55.138 8.041 -0.146 1.00 0.00 C ATOM 719 CE LYS A 49 55.151 9.554 -0.439 1.00 0.00 C ATOM 720 NZ LYS A 49 56.400 9.913 -1.169 1.00 0.00 N ATOM 0 H LYS A 49 52.553 9.001 2.350 1.00 0.00 H new ATOM 0 HA LYS A 49 52.710 9.896 -0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 49 51.814 7.119 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 49 52.462 7.435 -0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 49 54.034 8.004 1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 49 54.094 6.454 0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 49 56.079 7.777 0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 49 55.107 7.507 -1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 49 54.279 9.827 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 49 55.089 10.115 0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 56.717 10.857 -0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 57.140 9.215 -0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 56.215 9.918 -2.192 1.00 0.00 H new ATOM 734 N ASP A 50 49.623 9.314 0.399 1.00 0.00 N ATOM 735 CA ASP A 50 48.254 9.450 -0.180 1.00 0.00 C ATOM 736 C ASP A 50 47.211 9.669 0.934 1.00 0.00 C ATOM 737 O ASP A 50 46.267 8.917 1.085 1.00 0.00 O ATOM 738 CB ASP A 50 47.936 8.159 -1.001 1.00 0.00 C ATOM 739 CG ASP A 50 46.557 8.279 -1.683 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.441 9.161 -2.519 1.00 0.00 O ATOM 741 OD2 ASP A 50 45.699 7.485 -1.333 1.00 0.00 O ATOM 0 H ASP A 50 49.657 9.180 1.410 1.00 0.00 H new ATOM 0 HA ASP A 50 48.212 10.319 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 50 48.708 8.000 -1.754 1.00 0.00 H new ATOM 0 HB3 ASP A 50 47.949 7.290 -0.343 1.00 0.00 H new ATOM 746 N SER A 51 47.425 10.712 1.696 1.00 0.00 N ATOM 747 CA SER A 51 46.488 11.048 2.819 1.00 0.00 C ATOM 748 C SER A 51 45.249 11.774 2.227 1.00 0.00 C ATOM 749 O SER A 51 44.857 11.500 1.108 1.00 0.00 O ATOM 750 CB SER A 51 47.294 11.923 3.812 1.00 0.00 C ATOM 751 OG SER A 51 46.448 12.120 4.937 1.00 0.00 O ATOM 0 H SER A 51 48.213 11.351 1.590 1.00 0.00 H new ATOM 0 HA SER A 51 46.112 10.172 3.348 1.00 0.00 H new ATOM 0 HB2 SER A 51 48.221 11.430 4.103 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.568 12.876 3.359 1.00 0.00 H new ATOM 0 HG SER A 51 46.879 11.757 5.738 1.00 0.00 H new ATOM 757 N SER A 52 44.669 12.671 2.983 1.00 0.00 N ATOM 758 CA SER A 52 43.467 13.450 2.546 1.00 0.00 C ATOM 759 C SER A 52 43.489 14.852 3.187 1.00 0.00 C ATOM 760 O SER A 52 42.508 15.570 3.143 1.00 0.00 O ATOM 761 CB SER A 52 42.201 12.679 2.974 1.00 0.00 C ATOM 762 OG SER A 52 42.292 12.585 4.390 1.00 0.00 O ATOM 0 H SER A 52 44.992 12.905 3.922 1.00 0.00 H new ATOM 0 HA SER A 52 43.471 13.572 1.463 1.00 0.00 H new ATOM 0 HB2 SER A 52 41.296 13.205 2.670 1.00 0.00 H new ATOM 0 HB3 SER A 52 42.165 11.692 2.514 1.00 0.00 H new ATOM 0 HG SER A 52 41.512 12.103 4.737 1.00 0.00 H new ATOM 768 N GLU A 53 44.617 15.188 3.766 1.00 0.00 N ATOM 769 CA GLU A 53 44.821 16.512 4.439 1.00 0.00 C ATOM 770 C GLU A 53 46.309 16.855 4.349 1.00 0.00 C ATOM 771 O GLU A 53 47.151 16.070 4.741 1.00 0.00 O ATOM 772 CB GLU A 53 44.404 16.435 5.927 1.00 0.00 C ATOM 773 CG GLU A 53 42.906 16.092 6.054 1.00 0.00 C ATOM 774 CD GLU A 53 42.509 16.081 7.538 1.00 0.00 C ATOM 775 OE1 GLU A 53 42.711 15.043 8.148 1.00 0.00 O ATOM 776 OE2 GLU A 53 42.027 17.113 7.978 1.00 0.00 O ATOM 0 H GLU A 53 45.433 14.577 3.801 1.00 0.00 H new ATOM 0 HA GLU A 53 44.212 17.273 3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 53 45.000 15.679 6.439 1.00 0.00 H new ATOM 0 HB3 GLU A 53 44.607 17.387 6.417 1.00 0.00 H new ATOM 0 HG2 GLU A 53 42.307 16.823 5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 53 42.705 15.119 5.605 1.00 0.00 H new ATOM 783 N CYS A 54 46.576 18.026 3.829 1.00 0.00 N ATOM 784 CA CYS A 54 47.982 18.499 3.674 1.00 0.00 C ATOM 785 C CYS A 54 48.354 19.423 4.836 1.00 0.00 C ATOM 786 O CYS A 54 47.603 20.310 5.195 1.00 0.00 O ATOM 787 CB CYS A 54 48.101 19.254 2.360 1.00 0.00 C ATOM 788 SG CYS A 54 47.565 18.423 0.846 1.00 0.00 S ATOM 0 H CYS A 54 45.868 18.683 3.501 1.00 0.00 H new ATOM 0 HA CYS A 54 48.659 17.645 3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.529 20.177 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 54 49.146 19.538 2.232 1.00 0.00 H new ATOM 793 N VAL A 55 49.514 19.167 5.377 1.00 0.00 N ATOM 794 CA VAL A 55 50.051 19.960 6.520 1.00 0.00 C ATOM 795 C VAL A 55 51.451 20.444 6.147 1.00 0.00 C ATOM 796 O VAL A 55 52.169 19.739 5.466 1.00 0.00 O ATOM 797 CB VAL A 55 50.114 19.066 7.789 1.00 0.00 C ATOM 798 CG1 VAL A 55 48.706 18.552 8.161 1.00 0.00 C ATOM 799 CG2 VAL A 55 51.091 17.891 7.661 1.00 0.00 C ATOM 0 H VAL A 55 50.131 18.417 5.064 1.00 0.00 H new ATOM 0 HA VAL A 55 49.406 20.814 6.729 1.00 0.00 H new ATOM 0 HB VAL A 55 50.496 19.701 8.588 1.00 0.00 H new ATOM 0 HG11 VAL A 55 48.770 17.928 9.052 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.050 19.400 8.358 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.303 17.965 7.335 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.084 17.310 8.583 1.00 0.00 H new ATOM 0 HG22 VAL A 55 50.789 17.255 6.829 1.00 0.00 H new ATOM 0 HG23 VAL A 55 52.096 18.272 7.480 1.00 0.00 H new ATOM 809 N HIS A 56 51.803 21.622 6.596 1.00 0.00 N ATOM 810 CA HIS A 56 53.157 22.179 6.284 1.00 0.00 C ATOM 811 C HIS A 56 54.253 21.208 6.768 1.00 0.00 C ATOM 812 O HIS A 56 54.024 20.434 7.677 1.00 0.00 O ATOM 813 CB HIS A 56 53.317 23.541 6.987 1.00 0.00 C ATOM 814 CG HIS A 56 52.260 24.513 6.458 1.00 0.00 C ATOM 815 ND1 HIS A 56 52.401 25.267 5.417 1.00 0.00 N ATOM 816 CD2 HIS A 56 50.990 24.808 6.924 1.00 0.00 C ATOM 817 CE1 HIS A 56 51.329 25.969 5.239 1.00 0.00 C ATOM 818 NE2 HIS A 56 50.425 25.716 6.153 1.00 0.00 N ATOM 0 H HIS A 56 51.210 22.225 7.167 1.00 0.00 H new ATOM 0 HA HIS A 56 53.256 22.309 5.206 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.210 23.421 8.065 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.316 23.940 6.808 1.00 0.00 H new ATOM 0 HD1 HIS A 56 53.231 25.303 4.826 1.00 0.00 H new ATOM 0 HD2 HIS A 56 50.530 24.360 7.792 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.195 26.677 4.435 1.00 0.00 H new ATOM 826 N PRO A 57 55.412 21.267 6.154 1.00 0.00 N ATOM 827 CA PRO A 57 56.550 20.418 6.561 1.00 0.00 C ATOM 828 C PRO A 57 56.982 20.698 8.009 1.00 0.00 C ATOM 829 O PRO A 57 57.556 19.844 8.656 1.00 0.00 O ATOM 830 CB PRO A 57 57.650 20.815 5.565 1.00 0.00 C ATOM 831 CG PRO A 57 57.266 22.166 5.085 1.00 0.00 C ATOM 832 CD PRO A 57 55.776 22.133 5.014 1.00 0.00 C ATOM 0 HA PRO A 57 56.313 19.354 6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.629 20.830 6.044 1.00 0.00 H new ATOM 0 HB3 PRO A 57 57.710 20.105 4.740 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.613 22.942 5.767 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.704 22.379 4.110 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.345 23.129 5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.425 21.723 4.067 1.00 0.00 H new ATOM 840 N SER A 58 56.672 21.894 8.442 1.00 0.00 N ATOM 841 CA SER A 58 57.010 22.352 9.823 1.00 0.00 C ATOM 842 C SER A 58 56.106 21.728 10.902 1.00 0.00 C ATOM 843 O SER A 58 56.491 21.675 12.054 1.00 0.00 O ATOM 844 CB SER A 58 56.888 23.886 9.861 1.00 0.00 C ATOM 845 OG SER A 58 55.534 24.149 9.509 1.00 0.00 O ATOM 0 H SER A 58 56.185 22.591 7.879 1.00 0.00 H new ATOM 0 HA SER A 58 58.026 22.028 10.050 1.00 0.00 H new ATOM 0 HB2 SER A 58 57.123 24.278 10.851 1.00 0.00 H new ATOM 0 HB3 SER A 58 57.578 24.356 9.160 1.00 0.00 H new ATOM 0 HG SER A 58 55.377 25.116 9.513 1.00 0.00 H new ATOM 851 N LYS A 59 54.943 21.276 10.500 1.00 0.00 N ATOM 852 CA LYS A 59 53.980 20.651 11.465 1.00 0.00 C ATOM 853 C LYS A 59 53.853 19.142 11.264 1.00 0.00 C ATOM 854 O LYS A 59 53.449 18.444 12.176 1.00 0.00 O ATOM 855 CB LYS A 59 52.601 21.320 11.307 1.00 0.00 C ATOM 856 CG LYS A 59 52.090 21.250 9.872 1.00 0.00 C ATOM 857 CD LYS A 59 50.698 21.939 9.754 1.00 0.00 C ATOM 858 CE LYS A 59 49.640 21.264 10.654 1.00 0.00 C ATOM 859 NZ LYS A 59 48.321 21.925 10.451 1.00 0.00 N ATOM 0 H LYS A 59 54.615 21.313 9.535 1.00 0.00 H new ATOM 0 HA LYS A 59 54.366 20.808 12.472 1.00 0.00 H new ATOM 0 HB2 LYS A 59 51.885 20.835 11.970 1.00 0.00 H new ATOM 0 HB3 LYS A 59 52.667 22.363 11.617 1.00 0.00 H new ATOM 0 HG2 LYS A 59 52.800 21.735 9.203 1.00 0.00 H new ATOM 0 HG3 LYS A 59 52.015 20.209 9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 59 50.789 22.990 10.028 1.00 0.00 H new ATOM 0 HD3 LYS A 59 50.365 21.908 8.717 1.00 0.00 H new ATOM 0 HE2 LYS A 59 49.568 20.203 10.415 1.00 0.00 H new ATOM 0 HE3 LYS A 59 49.938 21.336 11.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 47.608 21.471 11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 48.396 22.932 10.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 48.037 21.834 9.455 1.00 0.00 H new ATOM 873 N CYS A 60 54.194 18.690 10.082 1.00 0.00 N ATOM 874 CA CYS A 60 54.125 17.227 9.757 1.00 0.00 C ATOM 875 C CYS A 60 54.724 16.378 10.907 1.00 0.00 C ATOM 876 O CYS A 60 55.895 16.585 11.185 1.00 0.00 O ATOM 877 CB CYS A 60 54.915 16.961 8.466 1.00 0.00 C ATOM 878 SG CYS A 60 54.334 17.379 6.805 1.00 0.00 S ATOM 879 OXT CYS A 60 53.979 15.576 11.445 1.00 0.00 O ATOM 0 H CYS A 60 54.522 19.279 9.317 1.00 0.00 H new ATOM 0 HA CYS A 60 53.080 16.946 9.626 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.872 17.468 8.588 1.00 0.00 H new ATOM 0 HB3 CYS A 60 55.121 15.891 8.453 1.00 0.00 H new