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 56 HIS : no HE2:sc= -0.81 K(o=-0.93,f=-2.3) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -157:sc= -0.115 (180deg=-0.613) USER MOD Single : A 8 GLN : amide:sc= 0.271 X(o=0.27,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0355 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.605 F(o=-1.3,f=-0.6) USER MOD Single : A 12 THR OG1 : rot -19:sc= 0.0365 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= -0.955 (180deg=-2.56) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 23 THR OG1 : rot -14:sc= -0.113 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.082 F(o=-1.1,f=-0.082) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= -0.0204 (180deg=-0.23) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -5.9! C(o=-5.9!,f=-5.9!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -81:sc= 0.403 USER MOD Single : A 44 THR OG1 : rot 133:sc= -0.456 USER MOD Single : A 47 LYS NZ :NH3+ -149:sc= -5! (180deg=-8.26!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0887 USER MOD Single : A 49 LYS NZ :NH3+ 159:sc= -0.0734 (180deg=-0.57) USER MOD Single : A 51 SER OG : rot 120:sc= 0.303 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= -1.24 USER MOD ----------------------------------------------------------------- ATOM 37 N VAL A 3 37.448 19.811 -7.479 1.00 0.00 N ATOM 38 CA VAL A 3 37.458 20.026 -5.997 1.00 0.00 C ATOM 39 C VAL A 3 38.369 19.039 -5.262 1.00 0.00 C ATOM 40 O VAL A 3 38.860 18.080 -5.823 1.00 0.00 O ATOM 41 CB VAL A 3 36.005 19.897 -5.449 1.00 0.00 C ATOM 42 CG1 VAL A 3 35.119 20.992 -6.073 1.00 0.00 C ATOM 43 CG2 VAL A 3 35.413 18.504 -5.780 1.00 0.00 C ATOM 0 HA VAL A 3 37.853 21.026 -5.816 1.00 0.00 H new ATOM 0 HB VAL A 3 36.033 20.015 -4.366 1.00 0.00 H new ATOM 0 HG11 VAL A 3 34.103 20.901 -5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 3 35.518 21.973 -5.815 1.00 0.00 H new ATOM 0 HG13 VAL A 3 35.109 20.878 -7.157 1.00 0.00 H new ATOM 0 HG21 VAL A 3 34.398 18.437 -5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 3 35.394 18.364 -6.861 1.00 0.00 H new ATOM 0 HG23 VAL A 3 36.030 17.729 -5.325 1.00 0.00 H new ATOM 53 N CYS A 4 38.542 19.348 -4.004 1.00 0.00 N ATOM 54 CA CYS A 4 39.389 18.540 -3.078 1.00 0.00 C ATOM 55 C CYS A 4 38.629 18.211 -1.777 1.00 0.00 C ATOM 56 O CYS A 4 37.480 18.575 -1.625 1.00 0.00 O ATOM 57 CB CYS A 4 40.620 19.336 -2.731 1.00 0.00 C ATOM 58 SG CYS A 4 41.878 19.775 -3.947 1.00 0.00 S ATOM 0 H CYS A 4 38.112 20.162 -3.564 1.00 0.00 H new ATOM 0 HA CYS A 4 39.654 17.606 -3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 4 40.271 20.272 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 4 41.131 18.787 -1.940 1.00 0.00 H new ATOM 63 N PRO A 5 39.300 17.527 -0.873 1.00 0.00 N ATOM 64 CA PRO A 5 39.009 17.601 0.566 1.00 0.00 C ATOM 65 C PRO A 5 39.805 18.729 1.259 1.00 0.00 C ATOM 66 O PRO A 5 40.591 19.397 0.613 1.00 0.00 O ATOM 67 CB PRO A 5 39.482 16.224 1.095 1.00 0.00 C ATOM 68 CG PRO A 5 40.105 15.515 -0.071 1.00 0.00 C ATOM 69 CD PRO A 5 40.411 16.584 -1.082 1.00 0.00 C ATOM 0 HA PRO A 5 37.958 17.817 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 5 40.201 16.345 1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 5 38.644 15.653 1.495 1.00 0.00 H new ATOM 0 HG2 PRO A 5 41.011 14.989 0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 5 39.426 14.769 -0.484 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.380 17.049 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 5 40.428 16.192 -2.099 1.00 0.00 H new ATOM 77 N PRO A 6 39.584 18.903 2.544 1.00 0.00 N ATOM 78 CA PRO A 6 40.363 19.839 3.382 1.00 0.00 C ATOM 79 C PRO A 6 41.877 19.682 3.179 1.00 0.00 C ATOM 80 O PRO A 6 42.338 18.593 2.894 1.00 0.00 O ATOM 81 CB PRO A 6 39.965 19.440 4.824 1.00 0.00 C ATOM 82 CG PRO A 6 39.244 18.137 4.677 1.00 0.00 C ATOM 83 CD PRO A 6 38.560 18.229 3.366 1.00 0.00 C ATOM 0 HA PRO A 6 40.151 20.880 3.138 1.00 0.00 H new ATOM 0 HB2 PRO A 6 40.843 19.336 5.462 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.326 20.196 5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 6 39.937 17.296 4.703 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.530 17.987 5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.298 17.248 2.971 1.00 0.00 H new ATOM 0 HD3 PRO A 6 37.637 18.806 3.425 1.00 0.00 H new ATOM 91 N GLY A 7 42.584 20.774 3.331 1.00 0.00 N ATOM 92 CA GLY A 7 44.070 20.753 3.161 1.00 0.00 C ATOM 93 C GLY A 7 44.494 20.873 1.688 1.00 0.00 C ATOM 94 O GLY A 7 45.573 21.355 1.402 1.00 0.00 O ATOM 0 H GLY A 7 42.193 21.686 3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.510 21.572 3.730 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.467 19.827 3.576 1.00 0.00 H new ATOM 98 N GLN A 8 43.634 20.432 0.801 1.00 0.00 N ATOM 99 CA GLN A 8 43.914 20.486 -0.664 1.00 0.00 C ATOM 100 C GLN A 8 42.899 21.401 -1.350 1.00 0.00 C ATOM 101 O GLN A 8 41.828 21.661 -0.835 1.00 0.00 O ATOM 102 CB GLN A 8 43.813 19.064 -1.242 1.00 0.00 C ATOM 103 CG GLN A 8 44.879 18.159 -0.631 1.00 0.00 C ATOM 104 CD GLN A 8 44.726 16.736 -1.176 1.00 0.00 C ATOM 105 OE1 GLN A 8 45.420 16.326 -2.084 1.00 0.00 O ATOM 106 NE2 GLN A 8 43.826 15.952 -0.646 1.00 0.00 N ATOM 0 H GLN A 8 42.729 20.028 1.040 1.00 0.00 H new ATOM 0 HA GLN A 8 44.915 20.881 -0.836 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.823 18.654 -1.043 1.00 0.00 H new ATOM 0 HB3 GLN A 8 43.933 19.096 -2.325 1.00 0.00 H new ATOM 0 HG2 GLN A 8 45.872 18.543 -0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 8 44.786 18.154 0.455 1.00 0.00 H new ATOM 0 HE21 GLN A 8 43.240 16.291 0.117 1.00 0.00 H new ATOM 0 HE22 GLN A 8 43.709 15.001 -0.995 1.00 0.00 H new ATOM 115 N THR A 9 43.295 21.858 -2.509 1.00 0.00 N ATOM 116 CA THR A 9 42.446 22.768 -3.339 1.00 0.00 C ATOM 117 C THR A 9 42.876 22.572 -4.799 1.00 0.00 C ATOM 118 O THR A 9 43.642 21.674 -5.098 1.00 0.00 O ATOM 119 CB THR A 9 42.688 24.218 -2.839 1.00 0.00 C ATOM 120 OG1 THR A 9 41.886 25.077 -3.639 1.00 0.00 O ATOM 121 CG2 THR A 9 44.141 24.671 -3.071 1.00 0.00 C ATOM 0 H THR A 9 44.197 21.632 -2.927 1.00 0.00 H new ATOM 0 HA THR A 9 41.379 22.558 -3.260 1.00 0.00 H new ATOM 0 HB THR A 9 42.458 24.254 -1.774 1.00 0.00 H new ATOM 0 HG1 THR A 9 42.012 26.005 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 9 44.267 25.691 -2.707 1.00 0.00 H new ATOM 0 HG22 THR A 9 44.819 24.008 -2.534 1.00 0.00 H new ATOM 0 HG23 THR A 9 44.367 24.636 -4.137 1.00 0.00 H new ATOM 129 N PHE A 10 42.376 23.411 -5.670 1.00 0.00 N ATOM 130 CA PHE A 10 42.744 23.295 -7.114 1.00 0.00 C ATOM 131 C PHE A 10 44.272 23.346 -7.250 1.00 0.00 C ATOM 132 O PHE A 10 44.967 23.870 -6.400 1.00 0.00 O ATOM 133 CB PHE A 10 42.104 24.456 -7.905 1.00 0.00 C ATOM 134 CG PHE A 10 42.540 24.369 -9.381 1.00 0.00 C ATOM 135 CD1 PHE A 10 42.055 23.372 -10.209 1.00 0.00 C ATOM 136 CD2 PHE A 10 43.434 25.291 -9.896 1.00 0.00 C ATOM 137 CE1 PHE A 10 42.457 23.298 -11.526 1.00 0.00 C ATOM 138 CE2 PHE A 10 43.837 25.218 -11.212 1.00 0.00 C ATOM 139 CZ PHE A 10 43.350 24.221 -12.028 1.00 0.00 C ATOM 0 H PHE A 10 41.731 24.169 -5.445 1.00 0.00 H new ATOM 0 HA PHE A 10 42.377 22.350 -7.514 1.00 0.00 H new ATOM 0 HB2 PHE A 10 41.018 24.406 -7.831 1.00 0.00 H new ATOM 0 HB3 PHE A 10 42.409 25.412 -7.480 1.00 0.00 H new ATOM 0 HD1 PHE A 10 41.356 22.646 -9.821 1.00 0.00 H new ATOM 0 HD2 PHE A 10 43.819 26.075 -9.261 1.00 0.00 H new ATOM 0 HE1 PHE A 10 42.072 22.517 -12.165 1.00 0.00 H new ATOM 0 HE2 PHE A 10 44.535 25.943 -11.604 1.00 0.00 H new ATOM 0 HZ PHE A 10 43.667 24.162 -13.059 1.00 0.00 H new ATOM 149 N GLN A 11 44.740 22.792 -8.332 1.00 0.00 N ATOM 150 CA GLN A 11 46.200 22.760 -8.599 1.00 0.00 C ATOM 151 C GLN A 11 46.313 22.872 -10.094 1.00 0.00 C ATOM 152 O GLN A 11 45.456 22.411 -10.826 1.00 0.00 O ATOM 153 CB GLN A 11 46.794 21.430 -8.180 1.00 0.00 C ATOM 154 CG GLN A 11 48.339 21.434 -8.191 1.00 0.00 C ATOM 155 CD GLN A 11 48.907 22.415 -7.148 1.00 0.00 C ATOM 156 OE1 GLN A 11 48.273 22.628 -6.022 1.00 0.00 O flip ATOM 157 NE2 GLN A 11 49.951 23.002 -7.353 1.00 0.00 N flip ATOM 0 H GLN A 11 44.164 22.355 -9.051 1.00 0.00 H new ATOM 0 HA GLN A 11 46.721 23.549 -8.056 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.443 21.180 -7.179 1.00 0.00 H new ATOM 0 HB3 GLN A 11 46.432 20.649 -8.849 1.00 0.00 H new ATOM 0 HG2 GLN A 11 48.708 20.429 -7.986 1.00 0.00 H new ATOM 0 HG3 GLN A 11 48.696 21.709 -9.183 1.00 0.00 H new ATOM 0 HE21 GLN A 11 50.459 22.849 -8.224 1.00 0.00 H new ATOM 0 HE22 GLN A 11 50.319 23.647 -6.654 1.00 0.00 H new ATOM 166 N THR A 12 47.383 23.485 -10.490 1.00 0.00 N ATOM 167 CA THR A 12 47.615 23.660 -11.933 1.00 0.00 C ATOM 168 C THR A 12 48.537 22.536 -12.387 1.00 0.00 C ATOM 169 O THR A 12 48.273 21.909 -13.397 1.00 0.00 O ATOM 170 CB THR A 12 48.252 25.015 -12.144 1.00 0.00 C ATOM 171 OG1 THR A 12 47.329 25.947 -11.593 1.00 0.00 O ATOM 172 CG2 THR A 12 48.225 25.302 -13.619 1.00 0.00 C ATOM 0 H THR A 12 48.102 23.870 -9.878 1.00 0.00 H new ATOM 0 HA THR A 12 46.691 23.618 -12.510 1.00 0.00 H new ATOM 0 HB THR A 12 49.257 25.061 -11.724 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.446 25.529 -11.521 1.00 0.00 H new ATOM 0 HG21 THR A 12 48.678 26.275 -13.809 1.00 0.00 H new ATOM 0 HG22 THR A 12 48.784 24.532 -14.150 1.00 0.00 H new ATOM 0 HG23 THR A 12 47.193 25.308 -13.970 1.00 0.00 H new ATOM 180 N CYS A 13 49.583 22.318 -11.623 1.00 0.00 N ATOM 181 CA CYS A 13 50.547 21.244 -11.974 1.00 0.00 C ATOM 182 C CYS A 13 50.635 20.059 -11.015 1.00 0.00 C ATOM 183 O CYS A 13 51.155 20.129 -9.918 1.00 0.00 O ATOM 184 CB CYS A 13 51.946 21.867 -12.153 1.00 0.00 C ATOM 185 SG CYS A 13 52.113 22.862 -13.655 1.00 0.00 S ATOM 0 H CYS A 13 49.804 22.840 -10.775 1.00 0.00 H new ATOM 0 HA CYS A 13 50.158 20.811 -12.896 1.00 0.00 H new ATOM 0 HB2 CYS A 13 52.169 22.491 -11.288 1.00 0.00 H new ATOM 0 HB3 CYS A 13 52.689 21.070 -12.171 1.00 0.00 H new ATOM 190 N ALA A 14 50.080 18.994 -11.530 1.00 0.00 N ATOM 191 CA ALA A 14 50.018 17.679 -10.833 1.00 0.00 C ATOM 192 C ALA A 14 50.177 16.496 -11.808 1.00 0.00 C ATOM 193 O ALA A 14 50.324 16.669 -13.000 1.00 0.00 O ATOM 194 CB ALA A 14 48.670 17.615 -10.096 1.00 0.00 C ATOM 0 H ALA A 14 49.646 18.986 -12.453 1.00 0.00 H new ATOM 0 HA ALA A 14 50.847 17.596 -10.130 1.00 0.00 H new ATOM 0 HB1 ALA A 14 48.587 16.663 -9.572 1.00 0.00 H new ATOM 0 HB2 ALA A 14 48.609 18.432 -9.377 1.00 0.00 H new ATOM 0 HB3 ALA A 14 47.857 17.704 -10.816 1.00 0.00 H new ATOM 200 N SER A 15 50.150 15.308 -11.264 1.00 0.00 N ATOM 201 CA SER A 15 50.293 14.072 -12.095 1.00 0.00 C ATOM 202 C SER A 15 49.623 12.978 -11.251 1.00 0.00 C ATOM 203 O SER A 15 48.448 13.074 -10.955 1.00 0.00 O ATOM 204 CB SER A 15 51.793 13.805 -12.315 1.00 0.00 C ATOM 205 OG SER A 15 51.834 12.738 -13.253 1.00 0.00 O ATOM 0 H SER A 15 50.033 15.138 -10.265 1.00 0.00 H new ATOM 0 HA SER A 15 49.838 14.133 -13.084 1.00 0.00 H new ATOM 0 HB2 SER A 15 52.301 14.690 -12.699 1.00 0.00 H new ATOM 0 HB3 SER A 15 52.288 13.533 -11.383 1.00 0.00 H new ATOM 0 HG SER A 15 52.767 12.509 -13.447 1.00 0.00 H new ATOM 211 N SER A 16 50.378 11.973 -10.891 1.00 0.00 N ATOM 212 CA SER A 16 49.852 10.853 -10.060 1.00 0.00 C ATOM 213 C SER A 16 50.839 10.694 -8.868 1.00 0.00 C ATOM 214 O SER A 16 50.822 9.712 -8.151 1.00 0.00 O ATOM 215 CB SER A 16 49.815 9.574 -10.914 1.00 0.00 C ATOM 216 OG SER A 16 48.944 9.900 -11.990 1.00 0.00 O ATOM 0 H SER A 16 51.361 11.881 -11.146 1.00 0.00 H new ATOM 0 HA SER A 16 48.842 11.044 -9.697 1.00 0.00 H new ATOM 0 HB2 SER A 16 50.809 9.306 -11.273 1.00 0.00 H new ATOM 0 HB3 SER A 16 49.442 8.724 -10.343 1.00 0.00 H new ATOM 0 HG SER A 16 48.864 9.130 -12.591 1.00 0.00 H new ATOM 222 N CYS A 17 51.665 11.706 -8.725 1.00 0.00 N ATOM 223 CA CYS A 17 52.727 11.831 -7.669 1.00 0.00 C ATOM 224 C CYS A 17 52.442 12.934 -6.632 1.00 0.00 C ATOM 225 O CYS A 17 53.037 13.993 -6.698 1.00 0.00 O ATOM 226 CB CYS A 17 54.050 12.095 -8.415 1.00 0.00 C ATOM 227 SG CYS A 17 53.860 13.191 -9.843 1.00 0.00 S ATOM 0 H CYS A 17 51.640 12.512 -9.349 1.00 0.00 H new ATOM 0 HA CYS A 17 52.765 10.913 -7.083 1.00 0.00 H new ATOM 0 HB2 CYS A 17 54.768 12.533 -7.722 1.00 0.00 H new ATOM 0 HB3 CYS A 17 54.467 11.145 -8.748 1.00 0.00 H new ATOM 232 N PRO A 18 51.554 12.678 -5.699 1.00 0.00 N ATOM 233 CA PRO A 18 51.232 13.671 -4.659 1.00 0.00 C ATOM 234 C PRO A 18 52.461 14.147 -3.876 1.00 0.00 C ATOM 235 O PRO A 18 53.318 13.350 -3.545 1.00 0.00 O ATOM 236 CB PRO A 18 50.237 12.956 -3.733 1.00 0.00 C ATOM 237 CG PRO A 18 50.310 11.512 -4.091 1.00 0.00 C ATOM 238 CD PRO A 18 50.762 11.443 -5.523 1.00 0.00 C ATOM 0 HA PRO A 18 50.825 14.578 -5.105 1.00 0.00 H new ATOM 0 HB2 PRO A 18 50.497 13.112 -2.686 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.227 13.342 -3.872 1.00 0.00 H new ATOM 0 HG2 PRO A 18 51.008 10.987 -3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 18 49.338 11.034 -3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 18 51.361 10.552 -5.711 1.00 0.00 H new ATOM 0 HD3 PRO A 18 49.916 11.409 -6.209 1.00 0.00 H new ATOM 246 N LYS A 19 52.489 15.430 -3.618 1.00 0.00 N ATOM 247 CA LYS A 19 53.624 16.030 -2.860 1.00 0.00 C ATOM 248 C LYS A 19 53.207 15.858 -1.394 1.00 0.00 C ATOM 249 O LYS A 19 52.367 16.582 -0.895 1.00 0.00 O ATOM 250 CB LYS A 19 53.754 17.515 -3.224 1.00 0.00 C ATOM 251 CG LYS A 19 54.952 18.110 -2.452 1.00 0.00 C ATOM 252 CD LYS A 19 55.069 19.641 -2.633 1.00 0.00 C ATOM 253 CE LYS A 19 53.786 20.372 -2.173 1.00 0.00 C ATOM 254 NZ LYS A 19 53.950 21.843 -2.334 1.00 0.00 N ATOM 0 H LYS A 19 51.767 16.091 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 19 54.588 15.569 -3.074 1.00 0.00 H new ATOM 0 HB2 LYS A 19 53.902 17.629 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 19 52.838 18.048 -2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 19 54.848 17.879 -1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 19 55.872 17.635 -2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 19 55.922 20.010 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 19 55.262 19.870 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 19 52.933 20.027 -2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 19 53.576 20.134 -1.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 53.650 22.323 -1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 54.949 22.062 -2.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 53.366 22.172 -3.129 1.00 0.00 H new ATOM 268 N THR A 20 53.817 14.894 -0.761 1.00 0.00 N ATOM 269 CA THR A 20 53.518 14.590 0.669 1.00 0.00 C ATOM 270 C THR A 20 54.666 15.027 1.583 1.00 0.00 C ATOM 271 O THR A 20 55.641 15.594 1.126 1.00 0.00 O ATOM 272 CB THR A 20 53.303 13.078 0.812 1.00 0.00 C ATOM 273 OG1 THR A 20 54.559 12.492 0.492 1.00 0.00 O ATOM 274 CG2 THR A 20 52.389 12.503 -0.295 1.00 0.00 C ATOM 0 H THR A 20 54.524 14.292 -1.183 1.00 0.00 H new ATOM 0 HA THR A 20 52.624 15.138 0.965 1.00 0.00 H new ATOM 0 HB THR A 20 52.889 12.885 1.802 1.00 0.00 H new ATOM 0 HG1 THR A 20 54.493 11.517 0.566 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.270 11.430 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.413 12.986 -0.249 1.00 0.00 H new ATOM 0 HG23 THR A 20 52.839 12.687 -1.271 1.00 0.00 H new ATOM 282 N CYS A 21 54.509 14.751 2.858 1.00 0.00 N ATOM 283 CA CYS A 21 55.573 15.121 3.843 1.00 0.00 C ATOM 284 C CYS A 21 56.873 14.407 3.440 1.00 0.00 C ATOM 285 O CYS A 21 57.957 14.808 3.811 1.00 0.00 O ATOM 286 CB CYS A 21 55.190 14.666 5.257 1.00 0.00 C ATOM 287 SG CYS A 21 53.766 15.369 6.127 1.00 0.00 S ATOM 0 H CYS A 21 53.692 14.287 3.256 1.00 0.00 H new ATOM 0 HA CYS A 21 55.696 16.204 3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 21 55.032 13.589 5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 21 56.061 14.833 5.890 1.00 0.00 H new ATOM 292 N GLU A 22 56.695 13.355 2.682 1.00 0.00 N ATOM 293 CA GLU A 22 57.845 12.542 2.189 1.00 0.00 C ATOM 294 C GLU A 22 58.648 13.407 1.204 1.00 0.00 C ATOM 295 O GLU A 22 59.859 13.483 1.288 1.00 0.00 O ATOM 296 CB GLU A 22 57.305 11.289 1.474 1.00 0.00 C ATOM 297 CG GLU A 22 56.330 10.517 2.396 1.00 0.00 C ATOM 298 CD GLU A 22 57.038 10.076 3.689 1.00 0.00 C ATOM 299 OE1 GLU A 22 57.701 9.054 3.626 1.00 0.00 O ATOM 300 OE2 GLU A 22 56.873 10.792 4.665 1.00 0.00 O ATOM 0 H GLU A 22 55.781 13.020 2.379 1.00 0.00 H new ATOM 0 HA GLU A 22 58.484 12.228 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.794 11.579 0.556 1.00 0.00 H new ATOM 0 HB3 GLU A 22 58.133 10.641 1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 22 55.476 11.149 2.640 1.00 0.00 H new ATOM 0 HG3 GLU A 22 55.941 9.644 1.872 1.00 0.00 H new ATOM 307 N THR A 23 57.930 14.032 0.302 1.00 0.00 N ATOM 308 CA THR A 23 58.572 14.911 -0.722 1.00 0.00 C ATOM 309 C THR A 23 58.922 16.306 -0.190 1.00 0.00 C ATOM 310 O THR A 23 60.069 16.517 0.154 1.00 0.00 O ATOM 311 CB THR A 23 57.620 15.033 -1.951 1.00 0.00 C ATOM 312 OG1 THR A 23 56.367 15.467 -1.450 1.00 0.00 O ATOM 313 CG2 THR A 23 57.311 13.681 -2.592 1.00 0.00 C ATOM 0 H THR A 23 56.914 13.969 0.232 1.00 0.00 H new ATOM 0 HA THR A 23 59.516 14.446 -1.006 1.00 0.00 H new ATOM 0 HB THR A 23 58.097 15.692 -2.676 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.352 15.366 -0.475 1.00 0.00 H new ATOM 0 HG21 THR A 23 56.644 13.825 -3.442 1.00 0.00 H new ATOM 0 HG22 THR A 23 58.238 13.219 -2.932 1.00 0.00 H new ATOM 0 HG23 THR A 23 56.830 13.033 -1.860 1.00 0.00 H new ATOM 321 N ARG A 24 57.959 17.205 -0.128 1.00 0.00 N ATOM 322 CA ARG A 24 58.173 18.616 0.367 1.00 0.00 C ATOM 323 C ARG A 24 59.055 19.456 -0.568 1.00 0.00 C ATOM 324 O ARG A 24 59.092 20.669 -0.488 1.00 0.00 O ATOM 325 CB ARG A 24 58.844 18.610 1.755 1.00 0.00 C ATOM 326 CG ARG A 24 57.923 17.924 2.769 1.00 0.00 C ATOM 327 CD ARG A 24 58.601 17.809 4.149 1.00 0.00 C ATOM 328 NE ARG A 24 59.806 16.932 4.016 1.00 0.00 N ATOM 329 CZ ARG A 24 61.023 17.404 3.881 1.00 0.00 C ATOM 330 NH1 ARG A 24 61.250 18.691 3.856 1.00 0.00 N ATOM 331 NH2 ARG A 24 61.997 16.545 3.772 1.00 0.00 N ATOM 0 H ARG A 24 56.998 17.012 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 24 57.180 19.063 0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 24 59.800 18.088 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 24 59.054 19.631 2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 24 56.996 18.489 2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 24 57.656 16.931 2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 24 58.889 18.795 4.513 1.00 0.00 H new ATOM 0 HD3 ARG A 24 57.907 17.391 4.878 1.00 0.00 H new ATOM 0 HE ARG A 24 59.675 15.920 4.031 1.00 0.00 H new ATOM 0 HH11 ARG A 24 60.474 19.347 3.942 1.00 0.00 H new ATOM 0 HH12 ARG A 24 62.203 19.039 3.750 1.00 0.00 H new ATOM 0 HH21 ARG A 24 61.799 15.545 3.793 1.00 0.00 H new ATOM 0 HH22 ARG A 24 62.957 16.873 3.665 1.00 0.00 H new ATOM 345 N ASN A 25 59.734 18.755 -1.429 1.00 0.00 N ATOM 346 CA ASN A 25 60.658 19.343 -2.426 1.00 0.00 C ATOM 347 C ASN A 25 60.004 20.352 -3.389 1.00 0.00 C ATOM 348 O ASN A 25 60.560 21.407 -3.628 1.00 0.00 O ATOM 349 CB ASN A 25 61.276 18.158 -3.193 1.00 0.00 C ATOM 350 CG ASN A 25 62.008 17.184 -2.248 1.00 0.00 C ATOM 351 OD1 ASN A 25 62.353 17.564 -1.048 1.00 0.00 O flip ATOM 352 ND2 ASN A 25 62.274 16.054 -2.603 1.00 0.00 N flip ATOM 0 H ASN A 25 59.678 17.738 -1.480 1.00 0.00 H new ATOM 0 HA ASN A 25 61.409 19.936 -1.904 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.492 17.624 -3.730 1.00 0.00 H new ATOM 0 HB3 ASN A 25 61.975 18.534 -3.940 1.00 0.00 H new ATOM 0 HD21 ASN A 25 62.013 15.738 -3.537 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.759 15.420 -1.967 1.00 0.00 H new ATOM 359 N LYS A 26 58.852 20.009 -3.912 1.00 0.00 N ATOM 360 CA LYS A 26 58.131 20.901 -4.854 1.00 0.00 C ATOM 361 C LYS A 26 57.226 21.860 -4.078 1.00 0.00 C ATOM 362 O LYS A 26 57.118 21.822 -2.868 1.00 0.00 O ATOM 363 CB LYS A 26 57.251 20.058 -5.834 1.00 0.00 C ATOM 364 CG LYS A 26 58.050 19.133 -6.795 1.00 0.00 C ATOM 365 CD LYS A 26 58.860 18.022 -6.083 1.00 0.00 C ATOM 366 CE LYS A 26 57.942 17.123 -5.221 1.00 0.00 C ATOM 367 NZ LYS A 26 56.874 16.506 -6.059 1.00 0.00 N ATOM 0 H LYS A 26 58.377 19.128 -3.717 1.00 0.00 H new ATOM 0 HA LYS A 26 58.869 21.467 -5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 26 56.565 19.445 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 26 56.642 20.738 -6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 26 57.355 18.668 -7.494 1.00 0.00 H new ATOM 0 HG3 LYS A 26 58.734 19.744 -7.384 1.00 0.00 H new ATOM 0 HD2 LYS A 26 59.376 17.413 -6.825 1.00 0.00 H new ATOM 0 HD3 LYS A 26 59.626 18.474 -5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 26 58.534 16.342 -4.743 1.00 0.00 H new ATOM 0 HE3 LYS A 26 57.490 17.713 -4.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 56.386 15.768 -5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 56.190 17.236 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 57.300 16.082 -6.908 1.00 0.00 H new ATOM 381 N LEU A 27 56.614 22.701 -4.862 1.00 0.00 N ATOM 382 CA LEU A 27 55.661 23.743 -4.357 1.00 0.00 C ATOM 383 C LEU A 27 54.344 23.578 -5.131 1.00 0.00 C ATOM 384 O LEU A 27 53.590 24.501 -5.371 1.00 0.00 O ATOM 385 CB LEU A 27 56.202 25.188 -4.598 1.00 0.00 C ATOM 386 CG LEU A 27 57.526 25.547 -3.847 1.00 0.00 C ATOM 387 CD1 LEU A 27 58.769 24.788 -4.374 1.00 0.00 C ATOM 388 CD2 LEU A 27 57.776 27.064 -3.977 1.00 0.00 C ATOM 0 H LEU A 27 56.737 22.713 -5.874 1.00 0.00 H new ATOM 0 HA LEU A 27 55.526 23.610 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 27 56.364 25.323 -5.667 1.00 0.00 H new ATOM 0 HB3 LEU A 27 55.432 25.900 -4.300 1.00 0.00 H new ATOM 0 HG LEU A 27 57.391 25.244 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 27 59.648 25.090 -3.804 1.00 0.00 H new ATOM 0 HD12 LEU A 27 58.615 23.715 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 27 58.920 25.025 -5.427 1.00 0.00 H new ATOM 0 HD21 LEU A 27 58.697 27.327 -3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 27 57.866 27.329 -5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 27 56.942 27.609 -3.536 1.00 0.00 H new ATOM 400 N VAL A 28 54.154 22.337 -5.472 1.00 0.00 N ATOM 401 CA VAL A 28 52.974 21.826 -6.241 1.00 0.00 C ATOM 402 C VAL A 28 52.829 20.332 -5.970 1.00 0.00 C ATOM 403 O VAL A 28 53.684 19.717 -5.368 1.00 0.00 O ATOM 404 CB VAL A 28 53.165 22.031 -7.781 1.00 0.00 C ATOM 405 CG1 VAL A 28 53.198 23.527 -8.159 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.510 21.408 -8.229 1.00 0.00 C ATOM 0 H VAL A 28 54.817 21.600 -5.232 1.00 0.00 H new ATOM 0 HA VAL A 28 52.089 22.377 -5.923 1.00 0.00 H new ATOM 0 HB VAL A 28 52.320 21.551 -8.276 1.00 0.00 H new ATOM 0 HG11 VAL A 28 53.332 23.627 -9.236 1.00 0.00 H new ATOM 0 HG12 VAL A 28 52.260 23.997 -7.865 1.00 0.00 H new ATOM 0 HG13 VAL A 28 54.026 24.014 -7.644 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.639 21.553 -9.302 1.00 0.00 H new ATOM 0 HG22 VAL A 28 55.330 21.890 -7.697 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.510 20.341 -8.005 1.00 0.00 H new ATOM 416 N LEU A 29 51.732 19.805 -6.440 1.00 0.00 N ATOM 417 CA LEU A 29 51.424 18.355 -6.268 1.00 0.00 C ATOM 418 C LEU A 29 52.558 17.545 -6.920 1.00 0.00 C ATOM 419 O LEU A 29 53.124 16.644 -6.333 1.00 0.00 O ATOM 420 CB LEU A 29 50.034 18.188 -6.917 1.00 0.00 C ATOM 421 CG LEU A 29 49.365 16.783 -6.785 1.00 0.00 C ATOM 422 CD1 LEU A 29 50.171 15.654 -7.459 1.00 0.00 C ATOM 423 CD2 LEU A 29 49.160 16.458 -5.287 1.00 0.00 C ATOM 0 H LEU A 29 51.020 20.330 -6.948 1.00 0.00 H new ATOM 0 HA LEU A 29 51.378 17.994 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 29 49.363 18.927 -6.480 1.00 0.00 H new ATOM 0 HB3 LEU A 29 50.122 18.425 -7.977 1.00 0.00 H new ATOM 0 HG LEU A 29 48.409 16.833 -7.307 1.00 0.00 H new ATOM 0 HD11 LEU A 29 49.649 14.706 -7.329 1.00 0.00 H new ATOM 0 HD12 LEU A 29 50.276 15.867 -8.523 1.00 0.00 H new ATOM 0 HD13 LEU A 29 51.159 15.590 -7.003 1.00 0.00 H new ATOM 0 HD21 LEU A 29 48.693 15.478 -5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 29 50.125 16.453 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 29 48.517 17.214 -4.835 1.00 0.00 H new ATOM 435 N CYS A 30 52.834 17.935 -8.128 1.00 0.00 N ATOM 436 CA CYS A 30 53.909 17.308 -8.972 1.00 0.00 C ATOM 437 C CYS A 30 54.470 18.390 -9.909 1.00 0.00 C ATOM 438 O CYS A 30 53.778 19.331 -10.251 1.00 0.00 O ATOM 439 CB CYS A 30 53.397 16.205 -9.901 1.00 0.00 C ATOM 440 SG CYS A 30 52.581 14.684 -9.361 1.00 0.00 S ATOM 0 H CYS A 30 52.341 18.697 -8.594 1.00 0.00 H new ATOM 0 HA CYS A 30 54.634 16.884 -8.278 1.00 0.00 H new ATOM 0 HB2 CYS A 30 52.701 16.690 -10.585 1.00 0.00 H new ATOM 0 HB3 CYS A 30 54.257 15.889 -10.492 1.00 0.00 H new ATOM 445 N ASP A 31 55.706 18.212 -10.297 1.00 0.00 N ATOM 446 CA ASP A 31 56.388 19.182 -11.211 1.00 0.00 C ATOM 447 C ASP A 31 56.582 18.550 -12.602 1.00 0.00 C ATOM 448 O ASP A 31 56.707 19.248 -13.590 1.00 0.00 O ATOM 449 CB ASP A 31 57.740 19.549 -10.591 1.00 0.00 C ATOM 450 CG ASP A 31 58.472 20.570 -11.482 1.00 0.00 C ATOM 451 OD1 ASP A 31 58.154 21.740 -11.338 1.00 0.00 O ATOM 452 OD2 ASP A 31 59.304 20.124 -12.255 1.00 0.00 O ATOM 0 H ASP A 31 56.284 17.420 -10.014 1.00 0.00 H new ATOM 0 HA ASP A 31 55.782 20.080 -11.334 1.00 0.00 H new ATOM 0 HB2 ASP A 31 57.591 19.965 -9.595 1.00 0.00 H new ATOM 0 HB3 ASP A 31 58.350 18.653 -10.474 1.00 0.00 H new ATOM 457 N LYS A 32 56.600 17.241 -12.621 1.00 0.00 N ATOM 458 CA LYS A 32 56.783 16.464 -13.890 1.00 0.00 C ATOM 459 C LYS A 32 55.671 16.758 -14.911 1.00 0.00 C ATOM 460 O LYS A 32 55.945 17.143 -16.032 1.00 0.00 O ATOM 461 CB LYS A 32 56.791 14.962 -13.548 1.00 0.00 C ATOM 462 CG LYS A 32 57.959 14.648 -12.579 1.00 0.00 C ATOM 463 CD LYS A 32 57.987 13.145 -12.204 1.00 0.00 C ATOM 464 CE LYS A 32 56.702 12.735 -11.454 1.00 0.00 C ATOM 465 NZ LYS A 32 56.773 11.296 -11.081 1.00 0.00 N ATOM 0 H LYS A 32 56.493 16.662 -11.788 1.00 0.00 H new ATOM 0 HA LYS A 32 57.727 16.763 -14.345 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.842 14.679 -13.092 1.00 0.00 H new ATOM 0 HB3 LYS A 32 56.895 14.373 -14.459 1.00 0.00 H new ATOM 0 HG2 LYS A 32 58.905 14.927 -13.043 1.00 0.00 H new ATOM 0 HG3 LYS A 32 57.857 15.249 -11.675 1.00 0.00 H new ATOM 0 HD2 LYS A 32 58.092 12.544 -13.107 1.00 0.00 H new ATOM 0 HD3 LYS A 32 58.857 12.939 -11.581 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.581 13.346 -10.560 1.00 0.00 H new ATOM 0 HE3 LYS A 32 55.830 12.914 -12.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.905 11.025 -10.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 56.868 10.719 -11.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.596 11.137 -10.465 1.00 0.00 H new ATOM 479 N LYS A 33 54.454 16.561 -14.475 1.00 0.00 N ATOM 480 CA LYS A 33 53.252 16.796 -15.339 1.00 0.00 C ATOM 481 C LYS A 33 52.368 17.856 -14.701 1.00 0.00 C ATOM 482 O LYS A 33 52.519 18.150 -13.529 1.00 0.00 O ATOM 483 CB LYS A 33 52.495 15.455 -15.493 1.00 0.00 C ATOM 484 CG LYS A 33 51.225 15.624 -16.337 1.00 0.00 C ATOM 485 CD LYS A 33 50.598 14.238 -16.602 1.00 0.00 C ATOM 486 CE LYS A 33 49.396 14.382 -17.554 1.00 0.00 C ATOM 487 NZ LYS A 33 48.769 13.049 -17.774 1.00 0.00 N ATOM 0 H LYS A 33 54.235 16.239 -13.532 1.00 0.00 H new ATOM 0 HA LYS A 33 53.547 17.155 -16.325 1.00 0.00 H new ATOM 0 HB2 LYS A 33 53.148 14.718 -15.959 1.00 0.00 H new ATOM 0 HB3 LYS A 33 52.231 15.069 -14.508 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.512 16.265 -15.818 1.00 0.00 H new ATOM 0 HG3 LYS A 33 51.465 16.114 -17.281 1.00 0.00 H new ATOM 0 HD2 LYS A 33 51.341 13.570 -17.038 1.00 0.00 H new ATOM 0 HD3 LYS A 33 50.277 13.788 -15.662 1.00 0.00 H new ATOM 0 HE2 LYS A 33 48.666 15.073 -17.132 1.00 0.00 H new ATOM 0 HE3 LYS A 33 49.721 14.803 -18.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 47.958 13.149 -18.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 49.467 12.402 -18.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 48.444 12.664 -16.864 1.00 0.00 H new ATOM 501 N CYS A 34 51.476 18.397 -15.500 1.00 0.00 N ATOM 502 CA CYS A 34 50.562 19.441 -14.975 1.00 0.00 C ATOM 503 C CYS A 34 49.054 19.242 -15.194 1.00 0.00 C ATOM 504 O CYS A 34 48.415 19.834 -16.043 1.00 0.00 O ATOM 505 CB CYS A 34 50.977 20.794 -15.559 1.00 0.00 C ATOM 506 SG CYS A 34 52.578 21.473 -15.051 1.00 0.00 S ATOM 0 H CYS A 34 51.349 18.158 -16.483 1.00 0.00 H new ATOM 0 HA CYS A 34 50.678 19.379 -13.893 1.00 0.00 H new ATOM 0 HB2 CYS A 34 50.980 20.704 -16.645 1.00 0.00 H new ATOM 0 HB3 CYS A 34 50.207 21.521 -15.301 1.00 0.00 H new ATOM 511 N ASN A 35 48.564 18.367 -14.365 1.00 0.00 N ATOM 512 CA ASN A 35 47.118 17.981 -14.336 1.00 0.00 C ATOM 513 C ASN A 35 46.374 19.143 -13.645 1.00 0.00 C ATOM 514 O ASN A 35 46.691 19.479 -12.518 1.00 0.00 O ATOM 515 CB ASN A 35 46.851 16.707 -13.474 1.00 0.00 C ATOM 516 CG ASN A 35 47.629 15.458 -13.899 1.00 0.00 C ATOM 517 OD1 ASN A 35 48.325 15.440 -14.891 1.00 0.00 O ATOM 518 ND2 ASN A 35 47.532 14.385 -13.155 1.00 0.00 N ATOM 0 H ASN A 35 49.131 17.878 -13.672 1.00 0.00 H new ATOM 0 HA ASN A 35 46.792 17.778 -15.356 1.00 0.00 H new ATOM 0 HB2 ASN A 35 47.096 16.932 -12.436 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.785 16.481 -13.509 1.00 0.00 H new ATOM 0 HD21 ASN A 35 48.041 13.539 -13.411 1.00 0.00 H new ATOM 0 HD22 ASN A 35 46.948 14.395 -12.319 1.00 0.00 H new ATOM 525 N GLN A 36 45.421 19.724 -14.326 1.00 0.00 N ATOM 526 CA GLN A 36 44.639 20.857 -13.731 1.00 0.00 C ATOM 527 C GLN A 36 43.476 20.202 -12.982 1.00 0.00 C ATOM 528 O GLN A 36 42.367 20.093 -13.470 1.00 0.00 O ATOM 529 CB GLN A 36 44.147 21.772 -14.874 1.00 0.00 C ATOM 530 CG GLN A 36 45.370 22.370 -15.599 1.00 0.00 C ATOM 531 CD GLN A 36 44.886 23.295 -16.720 1.00 0.00 C ATOM 532 OE1 GLN A 36 44.751 24.489 -16.542 1.00 0.00 O ATOM 533 NE2 GLN A 36 44.615 22.783 -17.889 1.00 0.00 N ATOM 0 H GLN A 36 45.147 19.464 -15.273 1.00 0.00 H new ATOM 0 HA GLN A 36 45.224 21.477 -13.052 1.00 0.00 H new ATOM 0 HB2 GLN A 36 43.535 21.204 -15.574 1.00 0.00 H new ATOM 0 HB3 GLN A 36 43.519 22.569 -14.475 1.00 0.00 H new ATOM 0 HG2 GLN A 36 45.990 22.925 -14.895 1.00 0.00 H new ATOM 0 HG3 GLN A 36 45.990 21.573 -16.010 1.00 0.00 H new ATOM 0 HE21 GLN A 36 44.726 21.781 -18.045 1.00 0.00 H new ATOM 0 HE22 GLN A 36 44.292 23.385 -18.647 1.00 0.00 H new ATOM 542 N ARG A 37 43.811 19.783 -11.790 1.00 0.00 N ATOM 543 CA ARG A 37 42.833 19.104 -10.882 1.00 0.00 C ATOM 544 C ARG A 37 43.190 19.448 -9.432 1.00 0.00 C ATOM 545 O ARG A 37 43.762 20.487 -9.176 1.00 0.00 O ATOM 546 CB ARG A 37 42.927 17.570 -11.126 1.00 0.00 C ATOM 547 CG ARG A 37 44.363 17.090 -10.770 1.00 0.00 C ATOM 548 CD ARG A 37 44.506 15.575 -10.948 1.00 0.00 C ATOM 549 NE ARG A 37 45.887 15.202 -10.496 1.00 0.00 N ATOM 550 CZ ARG A 37 46.173 15.031 -9.227 1.00 0.00 C ATOM 551 NH1 ARG A 37 45.255 15.179 -8.308 1.00 0.00 N ATOM 552 NH2 ARG A 37 47.396 14.711 -8.908 1.00 0.00 N ATOM 0 H ARG A 37 44.746 19.885 -11.396 1.00 0.00 H new ATOM 0 HA ARG A 37 41.814 19.436 -11.079 1.00 0.00 H new ATOM 0 HB2 ARG A 37 42.192 17.046 -10.515 1.00 0.00 H new ATOM 0 HB3 ARG A 37 42.700 17.339 -12.167 1.00 0.00 H new ATOM 0 HG2 ARG A 37 45.087 17.602 -11.404 1.00 0.00 H new ATOM 0 HG3 ARG A 37 44.594 17.360 -9.740 1.00 0.00 H new ATOM 0 HD2 ARG A 37 43.754 15.046 -10.362 1.00 0.00 H new ATOM 0 HD3 ARG A 37 44.354 15.294 -11.990 1.00 0.00 H new ATOM 0 HE ARG A 37 46.622 15.078 -11.193 1.00 0.00 H new ATOM 0 HH11 ARG A 37 44.303 15.430 -8.574 1.00 0.00 H new ATOM 0 HH12 ARG A 37 45.491 15.043 -7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 37 48.101 14.600 -9.637 1.00 0.00 H new ATOM 0 HH22 ARG A 37 47.648 14.572 -7.929 1.00 0.00 H new ATOM 566 N CYS A 38 42.844 18.568 -8.527 1.00 0.00 N ATOM 567 CA CYS A 38 43.154 18.814 -7.088 1.00 0.00 C ATOM 568 C CYS A 38 44.650 18.612 -6.793 1.00 0.00 C ATOM 569 O CYS A 38 45.361 17.965 -7.538 1.00 0.00 O ATOM 570 CB CYS A 38 42.351 17.854 -6.189 1.00 0.00 C ATOM 571 SG CYS A 38 42.791 18.046 -4.446 1.00 0.00 S ATOM 0 H CYS A 38 42.361 17.691 -8.723 1.00 0.00 H new ATOM 0 HA CYS A 38 42.880 19.847 -6.875 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.285 18.041 -6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.534 16.825 -6.500 1.00 0.00 H new ATOM 576 N GLY A 39 45.073 19.188 -5.696 1.00 0.00 N ATOM 577 CA GLY A 39 46.496 19.087 -5.262 1.00 0.00 C ATOM 578 C GLY A 39 46.714 19.953 -4.026 1.00 0.00 C ATOM 579 O GLY A 39 46.051 20.962 -3.874 1.00 0.00 O ATOM 0 H GLY A 39 44.479 19.734 -5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 39 46.747 18.050 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 39 47.156 19.410 -6.067 1.00 0.00 H new ATOM 583 N CYS A 40 47.631 19.543 -3.177 1.00 0.00 N ATOM 584 CA CYS A 40 47.914 20.335 -1.944 1.00 0.00 C ATOM 585 C CYS A 40 48.255 21.759 -2.333 1.00 0.00 C ATOM 586 O CYS A 40 48.760 22.012 -3.410 1.00 0.00 O ATOM 587 CB CYS A 40 49.113 19.779 -1.161 1.00 0.00 C ATOM 588 SG CYS A 40 49.015 18.145 -0.396 1.00 0.00 S ATOM 0 H CYS A 40 48.191 18.698 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 40 47.023 20.283 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 40 49.966 19.768 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.343 20.493 -0.371 1.00 0.00 H new ATOM 593 N ILE A 41 47.962 22.644 -1.424 1.00 0.00 N ATOM 594 CA ILE A 41 48.245 24.085 -1.680 1.00 0.00 C ATOM 595 C ILE A 41 49.770 24.207 -1.872 1.00 0.00 C ATOM 596 O ILE A 41 50.529 23.352 -1.454 1.00 0.00 O ATOM 597 CB ILE A 41 47.805 24.940 -0.470 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.352 24.557 -0.035 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.774 26.410 -0.960 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.923 25.322 1.233 1.00 0.00 C ATOM 0 H ILE A 41 47.541 22.435 -0.519 1.00 0.00 H new ATOM 0 HA ILE A 41 47.702 24.438 -2.557 1.00 0.00 H new ATOM 0 HB ILE A 41 48.484 24.786 0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 41 45.658 24.777 -0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 41 46.297 23.484 0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 41 47.468 27.060 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.767 26.701 -1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 41 47.065 26.504 -1.783 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.909 25.032 1.507 1.00 0.00 H new ATOM 0 HD12 ILE A 41 46.603 25.082 2.050 1.00 0.00 H new ATOM 0 HD13 ILE A 41 45.954 26.394 1.039 1.00 0.00 H new ATOM 612 N SER A 42 50.161 25.276 -2.505 1.00 0.00 N ATOM 613 CA SER A 42 51.611 25.524 -2.761 1.00 0.00 C ATOM 614 C SER A 42 52.246 26.017 -1.459 1.00 0.00 C ATOM 615 O SER A 42 52.321 27.198 -1.182 1.00 0.00 O ATOM 616 CB SER A 42 51.741 26.576 -3.881 1.00 0.00 C ATOM 617 OG SER A 42 51.101 25.972 -4.997 1.00 0.00 O ATOM 0 H SER A 42 49.534 25.997 -2.861 1.00 0.00 H new ATOM 0 HA SER A 42 52.122 24.616 -3.082 1.00 0.00 H new ATOM 0 HB2 SER A 42 51.260 27.514 -3.605 1.00 0.00 H new ATOM 0 HB3 SER A 42 52.785 26.804 -4.095 1.00 0.00 H new ATOM 0 HG SER A 42 51.721 25.351 -5.433 1.00 0.00 H new ATOM 623 N GLY A 43 52.680 25.043 -0.704 1.00 0.00 N ATOM 624 CA GLY A 43 53.330 25.287 0.614 1.00 0.00 C ATOM 625 C GLY A 43 52.952 24.145 1.563 1.00 0.00 C ATOM 626 O GLY A 43 53.627 23.923 2.549 1.00 0.00 O ATOM 0 H GLY A 43 52.607 24.057 -0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.413 25.340 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 43 53.006 26.243 1.025 1.00 0.00 H new ATOM 630 N THR A 44 51.885 23.457 1.227 1.00 0.00 N ATOM 631 CA THR A 44 51.399 22.316 2.059 1.00 0.00 C ATOM 632 C THR A 44 51.662 21.001 1.337 1.00 0.00 C ATOM 633 O THR A 44 51.699 20.939 0.124 1.00 0.00 O ATOM 634 CB THR A 44 49.872 22.431 2.327 1.00 0.00 C ATOM 635 OG1 THR A 44 49.219 22.421 1.063 1.00 0.00 O ATOM 636 CG2 THR A 44 49.512 23.779 2.934 1.00 0.00 C ATOM 0 H THR A 44 51.323 23.644 0.396 1.00 0.00 H new ATOM 0 HA THR A 44 51.934 22.344 3.008 1.00 0.00 H new ATOM 0 HB THR A 44 49.583 21.619 2.995 1.00 0.00 H new ATOM 0 HG1 THR A 44 48.466 21.794 1.089 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.437 23.824 3.108 1.00 0.00 H new ATOM 0 HG22 THR A 44 50.038 23.904 3.880 1.00 0.00 H new ATOM 0 HG23 THR A 44 49.803 24.576 2.249 1.00 0.00 H new ATOM 644 N VAL A 45 51.835 20.000 2.152 1.00 0.00 N ATOM 645 CA VAL A 45 52.105 18.613 1.677 1.00 0.00 C ATOM 646 C VAL A 45 51.149 17.615 2.320 1.00 0.00 C ATOM 647 O VAL A 45 50.931 17.633 3.515 1.00 0.00 O ATOM 648 CB VAL A 45 53.551 18.170 2.013 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.550 18.953 1.200 1.00 0.00 C ATOM 650 CG2 VAL A 45 53.906 18.419 3.486 1.00 0.00 C ATOM 0 H VAL A 45 51.799 20.090 3.167 1.00 0.00 H new ATOM 0 HA VAL A 45 51.964 18.625 0.596 1.00 0.00 H new ATOM 0 HB VAL A 45 53.594 17.104 1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.559 18.627 1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.368 18.784 0.139 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.447 20.015 1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 45 54.929 18.093 3.674 1.00 0.00 H new ATOM 0 HG22 VAL A 45 53.818 19.483 3.707 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.223 17.858 4.125 1.00 0.00 H new ATOM 660 N LEU A 46 50.613 16.763 1.485 1.00 0.00 N ATOM 661 CA LEU A 46 49.651 15.717 1.937 1.00 0.00 C ATOM 662 C LEU A 46 50.317 14.918 3.076 1.00 0.00 C ATOM 663 O LEU A 46 51.433 14.461 2.930 1.00 0.00 O ATOM 664 CB LEU A 46 49.337 14.854 0.704 1.00 0.00 C ATOM 665 CG LEU A 46 48.215 13.827 0.966 1.00 0.00 C ATOM 666 CD1 LEU A 46 46.897 14.572 1.310 1.00 0.00 C ATOM 667 CD2 LEU A 46 48.001 12.992 -0.312 1.00 0.00 C ATOM 0 H LEU A 46 50.808 16.750 0.484 1.00 0.00 H new ATOM 0 HA LEU A 46 48.718 16.121 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 46 49.045 15.502 -0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.240 14.328 0.394 1.00 0.00 H new ATOM 0 HG LEU A 46 48.494 13.181 1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.106 13.845 1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 46 47.045 15.181 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.613 15.213 0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.210 12.262 -0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.716 13.650 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 46 48.925 12.473 -0.567 1.00 0.00 H new ATOM 679 N LYS A 47 49.604 14.787 4.168 1.00 0.00 N ATOM 680 CA LYS A 47 50.103 14.047 5.376 1.00 0.00 C ATOM 681 C LYS A 47 50.946 12.797 5.050 1.00 0.00 C ATOM 682 O LYS A 47 51.976 12.585 5.660 1.00 0.00 O ATOM 683 CB LYS A 47 48.876 13.648 6.233 1.00 0.00 C ATOM 684 CG LYS A 47 49.283 12.914 7.546 1.00 0.00 C ATOM 685 CD LYS A 47 50.186 13.756 8.499 1.00 0.00 C ATOM 686 CE LYS A 47 49.472 15.009 9.063 1.00 0.00 C ATOM 687 NZ LYS A 47 49.105 15.974 7.991 1.00 0.00 N ATOM 0 H LYS A 47 48.667 15.174 4.277 1.00 0.00 H new ATOM 0 HA LYS A 47 50.775 14.716 5.914 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.304 14.542 6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.221 13.003 5.647 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.379 12.625 8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 47 49.807 11.994 7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 47 50.514 13.128 9.328 1.00 0.00 H new ATOM 0 HD3 LYS A 47 51.081 14.067 7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 47 48.573 14.703 9.598 1.00 0.00 H new ATOM 0 HE3 LYS A 47 50.122 15.501 9.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.132 16.942 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.780 15.892 7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 48.146 15.763 7.648 1.00 0.00 H new ATOM 701 N SER A 48 50.484 12.016 4.105 1.00 0.00 N ATOM 702 CA SER A 48 51.221 10.772 3.708 1.00 0.00 C ATOM 703 C SER A 48 51.097 10.491 2.218 1.00 0.00 C ATOM 704 O SER A 48 50.482 11.249 1.494 1.00 0.00 O ATOM 705 CB SER A 48 50.657 9.578 4.511 1.00 0.00 C ATOM 706 OG SER A 48 50.896 9.918 5.868 1.00 0.00 O ATOM 0 H SER A 48 49.622 12.187 3.587 1.00 0.00 H new ATOM 0 HA SER A 48 52.279 10.916 3.928 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.593 9.437 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.156 8.647 4.241 1.00 0.00 H new ATOM 0 HG SER A 48 50.561 9.203 6.448 1.00 0.00 H new ATOM 712 N LYS A 49 51.709 9.388 1.847 1.00 0.00 N ATOM 713 CA LYS A 49 51.745 8.876 0.437 1.00 0.00 C ATOM 714 C LYS A 49 50.427 9.111 -0.307 1.00 0.00 C ATOM 715 O LYS A 49 50.417 9.285 -1.510 1.00 0.00 O ATOM 716 CB LYS A 49 52.036 7.358 0.446 1.00 0.00 C ATOM 717 CG LYS A 49 53.394 7.003 1.104 1.00 0.00 C ATOM 718 CD LYS A 49 54.578 7.632 0.332 1.00 0.00 C ATOM 719 CE LYS A 49 55.908 7.194 0.978 1.00 0.00 C ATOM 720 NZ LYS A 49 56.059 5.713 0.901 1.00 0.00 N ATOM 0 H LYS A 49 52.212 8.791 2.504 1.00 0.00 H new ATOM 0 HA LYS A 49 52.530 9.426 -0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 49 51.236 6.844 0.978 1.00 0.00 H new ATOM 0 HB3 LYS A 49 52.027 6.986 -0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 49 53.403 7.355 2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 49 53.513 5.920 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 49 54.550 7.322 -0.713 1.00 0.00 H new ATOM 0 HD3 LYS A 49 54.497 8.719 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 49 56.743 7.678 0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 49 55.937 7.515 2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 57.063 5.461 0.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 55.514 5.268 1.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 55.706 5.375 -0.017 1.00 0.00 H new ATOM 734 N ASP A 50 49.359 9.111 0.453 1.00 0.00 N ATOM 735 CA ASP A 50 48.006 9.326 -0.144 1.00 0.00 C ATOM 736 C ASP A 50 46.956 9.566 0.958 1.00 0.00 C ATOM 737 O ASP A 50 45.996 8.831 1.097 1.00 0.00 O ATOM 738 CB ASP A 50 47.642 8.072 -1.001 1.00 0.00 C ATOM 739 CG ASP A 50 46.280 8.269 -1.697 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.216 9.172 -2.517 1.00 0.00 O ATOM 741 OD2 ASP A 50 45.381 7.511 -1.372 1.00 0.00 O ATOM 0 H ASP A 50 49.367 8.971 1.463 1.00 0.00 H new ATOM 0 HA ASP A 50 48.016 10.212 -0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 50 48.417 7.898 -1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 50 47.607 7.187 -0.365 1.00 0.00 H new ATOM 746 N SER A 51 47.177 10.605 1.723 1.00 0.00 N ATOM 747 CA SER A 51 46.231 10.957 2.832 1.00 0.00 C ATOM 748 C SER A 51 45.077 11.785 2.211 1.00 0.00 C ATOM 749 O SER A 51 44.770 11.613 1.048 1.00 0.00 O ATOM 750 CB SER A 51 47.046 11.747 3.879 1.00 0.00 C ATOM 751 OG SER A 51 46.168 11.948 4.977 1.00 0.00 O ATOM 0 H SER A 51 47.977 11.230 1.628 1.00 0.00 H new ATOM 0 HA SER A 51 45.789 10.091 3.325 1.00 0.00 H new ATOM 0 HB2 SER A 51 47.934 11.193 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.388 12.698 3.472 1.00 0.00 H new ATOM 0 HG SER A 51 46.547 11.533 5.779 1.00 0.00 H new ATOM 757 N SER A 52 44.472 12.649 2.988 1.00 0.00 N ATOM 758 CA SER A 52 43.343 13.506 2.496 1.00 0.00 C ATOM 759 C SER A 52 43.566 14.988 2.844 1.00 0.00 C ATOM 760 O SER A 52 43.043 15.859 2.175 1.00 0.00 O ATOM 761 CB SER A 52 42.034 13.009 3.135 1.00 0.00 C ATOM 762 OG SER A 52 42.235 13.141 4.536 1.00 0.00 O ATOM 0 H SER A 52 44.718 12.801 3.966 1.00 0.00 H new ATOM 0 HA SER A 52 43.290 13.429 1.410 1.00 0.00 H new ATOM 0 HB2 SER A 52 41.182 13.601 2.801 1.00 0.00 H new ATOM 0 HB3 SER A 52 41.829 11.974 2.861 1.00 0.00 H new ATOM 0 HG SER A 52 41.432 12.841 5.011 1.00 0.00 H new ATOM 768 N GLU A 53 44.333 15.220 3.882 1.00 0.00 N ATOM 769 CA GLU A 53 44.633 16.618 4.335 1.00 0.00 C ATOM 770 C GLU A 53 46.134 16.902 4.307 1.00 0.00 C ATOM 771 O GLU A 53 46.934 16.101 4.750 1.00 0.00 O ATOM 772 CB GLU A 53 44.098 16.809 5.764 1.00 0.00 C ATOM 773 CG GLU A 53 42.571 16.616 5.756 1.00 0.00 C ATOM 774 CD GLU A 53 42.018 16.806 7.177 1.00 0.00 C ATOM 775 OE1 GLU A 53 41.976 15.810 7.881 1.00 0.00 O ATOM 776 OE2 GLU A 53 41.669 17.936 7.479 1.00 0.00 O ATOM 0 H GLU A 53 44.771 14.490 4.444 1.00 0.00 H new ATOM 0 HA GLU A 53 44.146 17.315 3.653 1.00 0.00 H new ATOM 0 HB2 GLU A 53 44.565 16.092 6.440 1.00 0.00 H new ATOM 0 HB3 GLU A 53 44.350 17.804 6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 53 42.108 17.331 5.076 1.00 0.00 H new ATOM 0 HG3 GLU A 53 42.322 15.620 5.389 1.00 0.00 H new ATOM 783 N CYS A 54 46.447 18.056 3.776 1.00 0.00 N ATOM 784 CA CYS A 54 47.863 18.512 3.658 1.00 0.00 C ATOM 785 C CYS A 54 48.205 19.445 4.825 1.00 0.00 C ATOM 786 O CYS A 54 47.338 20.007 5.467 1.00 0.00 O ATOM 787 CB CYS A 54 48.018 19.246 2.336 1.00 0.00 C ATOM 788 SG CYS A 54 47.443 18.391 0.848 1.00 0.00 S ATOM 0 H CYS A 54 45.762 18.717 3.410 1.00 0.00 H new ATOM 0 HA CYS A 54 48.540 17.659 3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.484 20.193 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 54 49.073 19.485 2.203 1.00 0.00 H new ATOM 793 N VAL A 55 49.486 19.569 5.040 1.00 0.00 N ATOM 794 CA VAL A 55 50.066 20.420 6.121 1.00 0.00 C ATOM 795 C VAL A 55 51.442 20.891 5.674 1.00 0.00 C ATOM 796 O VAL A 55 52.139 20.144 5.019 1.00 0.00 O ATOM 797 CB VAL A 55 50.224 19.611 7.439 1.00 0.00 C ATOM 798 CG1 VAL A 55 48.841 19.243 8.024 1.00 0.00 C ATOM 799 CG2 VAL A 55 51.000 18.292 7.177 1.00 0.00 C ATOM 0 H VAL A 55 50.190 19.089 4.480 1.00 0.00 H new ATOM 0 HA VAL A 55 49.400 21.263 6.304 1.00 0.00 H new ATOM 0 HB VAL A 55 50.772 20.237 8.143 1.00 0.00 H new ATOM 0 HG11 VAL A 55 48.975 18.677 8.946 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.281 20.154 8.235 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.291 18.638 7.304 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.102 17.738 8.110 1.00 0.00 H new ATOM 0 HG22 VAL A 55 50.454 17.687 6.453 1.00 0.00 H new ATOM 0 HG23 VAL A 55 51.990 18.524 6.783 1.00 0.00 H new ATOM 809 N HIS A 56 51.813 22.095 6.028 1.00 0.00 N ATOM 810 CA HIS A 56 53.160 22.599 5.615 1.00 0.00 C ATOM 811 C HIS A 56 54.254 21.676 6.192 1.00 0.00 C ATOM 812 O HIS A 56 54.010 20.975 7.156 1.00 0.00 O ATOM 813 CB HIS A 56 53.351 24.031 6.142 1.00 0.00 C ATOM 814 CG HIS A 56 52.297 24.956 5.526 1.00 0.00 C ATOM 815 ND1 HIS A 56 52.462 25.645 4.446 1.00 0.00 N ATOM 816 CD2 HIS A 56 51.011 25.264 5.933 1.00 0.00 C ATOM 817 CE1 HIS A 56 51.389 26.323 4.191 1.00 0.00 C ATOM 818 NE2 HIS A 56 50.460 26.116 5.091 1.00 0.00 N ATOM 0 H HIS A 56 51.251 22.745 6.578 1.00 0.00 H new ATOM 0 HA HIS A 56 53.234 22.603 4.527 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.267 24.042 7.229 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.351 24.389 5.895 1.00 0.00 H new ATOM 0 HD1 HIS A 56 53.310 25.654 3.879 1.00 0.00 H new ATOM 0 HD2 HIS A 56 50.528 24.864 6.813 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.274 26.979 3.341 1.00 0.00 H new ATOM 826 N PRO A 57 55.422 21.693 5.590 1.00 0.00 N ATOM 827 CA PRO A 57 56.574 20.926 6.104 1.00 0.00 C ATOM 828 C PRO A 57 56.872 21.243 7.581 1.00 0.00 C ATOM 829 O PRO A 57 57.446 20.424 8.272 1.00 0.00 O ATOM 830 CB PRO A 57 57.734 21.353 5.177 1.00 0.00 C ATOM 831 CG PRO A 57 57.264 22.590 4.501 1.00 0.00 C ATOM 832 CD PRO A 57 55.789 22.431 4.364 1.00 0.00 C ATOM 0 HA PRO A 57 56.398 19.850 6.092 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.644 21.538 5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 57 57.965 20.573 4.452 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.511 23.476 5.087 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.738 22.710 3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.282 23.394 4.305 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.524 21.876 3.464 1.00 0.00 H new ATOM 840 N SER A 58 56.461 22.418 7.998 1.00 0.00 N ATOM 841 CA SER A 58 56.679 22.858 9.411 1.00 0.00 C ATOM 842 C SER A 58 55.842 22.054 10.415 1.00 0.00 C ATOM 843 O SER A 58 56.185 21.998 11.580 1.00 0.00 O ATOM 844 CB SER A 58 56.362 24.377 9.486 1.00 0.00 C ATOM 845 OG SER A 58 55.040 24.535 8.997 1.00 0.00 O ATOM 0 H SER A 58 55.978 23.098 7.411 1.00 0.00 H new ATOM 0 HA SER A 58 57.716 22.673 9.691 1.00 0.00 H new ATOM 0 HB2 SER A 58 56.443 24.740 10.510 1.00 0.00 H new ATOM 0 HB3 SER A 58 57.069 24.951 8.887 1.00 0.00 H new ATOM 0 HG SER A 58 54.792 25.483 9.026 1.00 0.00 H new ATOM 851 N LYS A 59 54.777 21.456 9.941 1.00 0.00 N ATOM 852 CA LYS A 59 53.898 20.638 10.835 1.00 0.00 C ATOM 853 C LYS A 59 54.393 19.201 10.706 1.00 0.00 C ATOM 854 O LYS A 59 54.564 18.513 11.693 1.00 0.00 O ATOM 855 CB LYS A 59 52.426 20.672 10.396 1.00 0.00 C ATOM 856 CG LYS A 59 51.791 22.073 10.491 1.00 0.00 C ATOM 857 CD LYS A 59 52.374 23.054 9.478 1.00 0.00 C ATOM 858 CE LYS A 59 51.632 24.400 9.565 1.00 0.00 C ATOM 859 NZ LYS A 59 50.189 24.213 9.244 1.00 0.00 N ATOM 0 H LYS A 59 54.477 21.499 8.967 1.00 0.00 H new ATOM 0 HA LYS A 59 53.947 21.030 11.851 1.00 0.00 H new ATOM 0 HB2 LYS A 59 52.353 20.317 9.368 1.00 0.00 H new ATOM 0 HB3 LYS A 59 51.854 19.979 11.014 1.00 0.00 H new ATOM 0 HG2 LYS A 59 50.715 21.991 10.334 1.00 0.00 H new ATOM 0 HG3 LYS A 59 51.937 22.466 11.497 1.00 0.00 H new ATOM 0 HD2 LYS A 59 53.437 23.201 9.671 1.00 0.00 H new ATOM 0 HD3 LYS A 59 52.287 22.645 8.471 1.00 0.00 H new ATOM 0 HE2 LYS A 59 51.738 24.818 10.566 1.00 0.00 H new ATOM 0 HE3 LYS A 59 52.077 25.114 8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 49.785 25.116 8.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 50.090 23.504 8.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 49.684 23.888 10.093 1.00 0.00 H new ATOM 873 N CYS A 60 54.602 18.805 9.472 1.00 0.00 N ATOM 874 CA CYS A 60 55.093 17.423 9.178 1.00 0.00 C ATOM 875 C CYS A 60 56.336 17.083 10.031 1.00 0.00 C ATOM 876 O CYS A 60 57.213 17.931 10.078 1.00 0.00 O ATOM 877 CB CYS A 60 55.464 17.318 7.696 1.00 0.00 C ATOM 878 SG CYS A 60 54.236 17.319 6.370 1.00 0.00 S ATOM 879 OXT CYS A 60 56.334 15.996 10.588 1.00 0.00 O ATOM 0 H CYS A 60 54.451 19.388 8.649 1.00 0.00 H new ATOM 0 HA CYS A 60 54.297 16.719 9.421 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.144 18.144 7.488 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.038 16.398 7.585 1.00 0.00 H new