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 :FLIP no HD1:sc= -0.501 F(o=-5.6,f=-0.67) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -156:sc= -0.171 (180deg=-0.396) USER MOD Set 2.1: A 12 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 9 THR OG1 : rot 180:sc= 0.0451 USER MOD Set 3.2: A 11 GLN : amide:sc= 0.479 K(o=0.52,f=-0.46) USER MOD Single : A 8 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.042) USER MOD Single : A 15 SER OG : rot -128:sc= 0.557 USER MOD Single : A 16 SER OG : rot -26:sc= 0.648 USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= -10.7! (180deg=-10.8!) USER MOD Single : A 20 THR OG1 : rot 165:sc= 0.118 USER MOD Single : A 23 THR OG1 : rot -9:sc= -1.27! USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0514 F(o=-0.63,f=-0.051) USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= -2.05 (180deg=-3.22) USER MOD Single : A 32 LYS NZ :NH3+ -121:sc= -3.45! (180deg=-5.74!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN :FLIP amide:sc= -3.34 F(o=-5.7!,f=-3.3) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00652 USER MOD Single : A 44 THR OG1 : rot 138:sc= -0.894 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0298 USER MOD Single : A 49 LYS NZ :NH3+ -159:sc= -0.119 (180deg=-0.914) USER MOD Single : A 51 SER OG : rot 100:sc= 0.321 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0.00431 USER MOD ----------------------------------------------------------------- ATOM 37 N VAL A 3 36.424 19.122 -7.508 1.00 0.00 N ATOM 38 CA VAL A 3 36.419 19.391 -6.038 1.00 0.00 C ATOM 39 C VAL A 3 37.531 18.611 -5.329 1.00 0.00 C ATOM 40 O VAL A 3 37.773 17.449 -5.588 1.00 0.00 O ATOM 41 CB VAL A 3 35.005 19.012 -5.493 1.00 0.00 C ATOM 42 CG1 VAL A 3 34.678 17.519 -5.748 1.00 0.00 C ATOM 43 CG2 VAL A 3 34.908 19.309 -3.980 1.00 0.00 C ATOM 0 HA VAL A 3 36.618 20.445 -5.843 1.00 0.00 H new ATOM 0 HB VAL A 3 34.278 19.621 -6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 3 33.687 17.291 -5.356 1.00 0.00 H new ATOM 0 HG12 VAL A 3 34.699 17.320 -6.819 1.00 0.00 H new ATOM 0 HG13 VAL A 3 35.418 16.894 -5.249 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.916 19.038 -3.619 1.00 0.00 H new ATOM 0 HG22 VAL A 3 35.660 18.727 -3.446 1.00 0.00 H new ATOM 0 HG23 VAL A 3 35.080 20.371 -3.806 1.00 0.00 H new ATOM 53 N CYS A 4 38.166 19.329 -4.444 1.00 0.00 N ATOM 54 CA CYS A 4 39.289 18.785 -3.633 1.00 0.00 C ATOM 55 C CYS A 4 38.800 18.052 -2.373 1.00 0.00 C ATOM 56 O CYS A 4 37.625 18.072 -2.058 1.00 0.00 O ATOM 57 CB CYS A 4 40.167 19.934 -3.220 1.00 0.00 C ATOM 58 SG CYS A 4 41.021 20.916 -4.471 1.00 0.00 S ATOM 0 H CYS A 4 37.943 20.304 -4.244 1.00 0.00 H new ATOM 0 HA CYS A 4 39.831 18.061 -4.242 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.551 20.618 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.926 19.536 -2.547 1.00 0.00 H new ATOM 63 N PRO A 5 39.725 17.420 -1.687 1.00 0.00 N ATOM 64 CA PRO A 5 39.619 17.135 -0.254 1.00 0.00 C ATOM 65 C PRO A 5 40.249 18.251 0.603 1.00 0.00 C ATOM 66 O PRO A 5 40.810 19.191 0.064 1.00 0.00 O ATOM 67 CB PRO A 5 40.434 15.822 -0.106 1.00 0.00 C ATOM 68 CG PRO A 5 41.011 15.542 -1.468 1.00 0.00 C ATOM 69 CD PRO A 5 40.999 16.872 -2.166 1.00 0.00 C ATOM 0 HA PRO A 5 38.585 17.060 0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 5 41.223 15.933 0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 5 39.797 15.002 0.225 1.00 0.00 H new ATOM 0 HG2 PRO A 5 42.022 15.142 -1.395 1.00 0.00 H new ATOM 0 HG3 PRO A 5 40.415 14.806 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.849 17.494 -1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 5 41.024 16.770 -3.251 1.00 0.00 H new ATOM 77 N PRO A 6 40.147 18.112 1.905 1.00 0.00 N ATOM 78 CA PRO A 6 40.778 19.036 2.867 1.00 0.00 C ATOM 79 C PRO A 6 42.247 19.316 2.530 1.00 0.00 C ATOM 80 O PRO A 6 42.901 18.488 1.927 1.00 0.00 O ATOM 81 CB PRO A 6 40.679 18.265 4.209 1.00 0.00 C ATOM 82 CG PRO A 6 40.281 16.877 3.823 1.00 0.00 C ATOM 83 CD PRO A 6 39.418 17.056 2.632 1.00 0.00 C ATOM 0 HA PRO A 6 40.293 20.012 2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 6 41.631 18.270 4.740 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.942 18.718 4.872 1.00 0.00 H new ATOM 0 HG2 PRO A 6 41.152 16.264 3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 6 39.745 16.379 4.631 1.00 0.00 H new ATOM 0 HD2 PRO A 6 39.329 16.140 2.047 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.407 17.363 2.899 1.00 0.00 H new ATOM 91 N GLY A 7 42.708 20.471 2.922 1.00 0.00 N ATOM 92 CA GLY A 7 44.126 20.843 2.651 1.00 0.00 C ATOM 93 C GLY A 7 44.533 20.970 1.171 1.00 0.00 C ATOM 94 O GLY A 7 45.687 21.261 0.921 1.00 0.00 O ATOM 0 H GLY A 7 42.163 21.175 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.329 21.794 3.143 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.769 20.098 3.119 1.00 0.00 H new ATOM 98 N GLN A 8 43.631 20.763 0.234 1.00 0.00 N ATOM 99 CA GLN A 8 44.027 20.883 -1.214 1.00 0.00 C ATOM 100 C GLN A 8 43.163 21.872 -2.023 1.00 0.00 C ATOM 101 O GLN A 8 41.993 22.058 -1.749 1.00 0.00 O ATOM 102 CB GLN A 8 43.944 19.479 -1.829 1.00 0.00 C ATOM 103 CG GLN A 8 44.847 18.503 -1.054 1.00 0.00 C ATOM 104 CD GLN A 8 44.696 17.083 -1.610 1.00 0.00 C ATOM 105 OE1 GLN A 8 44.957 16.814 -2.767 1.00 0.00 O ATOM 106 NE2 GLN A 8 44.275 16.148 -0.802 1.00 0.00 N ATOM 0 H GLN A 8 42.655 20.520 0.403 1.00 0.00 H new ATOM 0 HA GLN A 8 45.037 21.290 -1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.913 19.126 -1.808 1.00 0.00 H new ATOM 0 HB3 GLN A 8 44.248 19.514 -2.875 1.00 0.00 H new ATOM 0 HG2 GLN A 8 45.887 18.821 -1.129 1.00 0.00 H new ATOM 0 HG3 GLN A 8 44.585 18.516 0.004 1.00 0.00 H new ATOM 0 HE21 GLN A 8 44.056 16.373 0.168 1.00 0.00 H new ATOM 0 HE22 GLN A 8 44.165 15.192 -1.141 1.00 0.00 H new ATOM 115 N THR A 9 43.806 22.468 -3.000 1.00 0.00 N ATOM 116 CA THR A 9 43.184 23.472 -3.933 1.00 0.00 C ATOM 117 C THR A 9 43.343 23.038 -5.402 1.00 0.00 C ATOM 118 O THR A 9 44.243 22.288 -5.722 1.00 0.00 O ATOM 119 CB THR A 9 43.871 24.842 -3.747 1.00 0.00 C ATOM 120 OG1 THR A 9 45.253 24.603 -3.985 1.00 0.00 O ATOM 121 CG2 THR A 9 43.795 25.319 -2.304 1.00 0.00 C ATOM 0 H THR A 9 44.790 22.290 -3.200 1.00 0.00 H new ATOM 0 HA THR A 9 42.122 23.540 -3.697 1.00 0.00 H new ATOM 0 HB THR A 9 43.400 25.576 -4.400 1.00 0.00 H new ATOM 0 HG1 THR A 9 45.752 25.440 -3.884 1.00 0.00 H new ATOM 0 HG21 THR A 9 44.289 26.286 -2.214 1.00 0.00 H new ATOM 0 HG22 THR A 9 42.751 25.416 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 9 44.290 24.597 -1.655 1.00 0.00 H new ATOM 129 N PHE A 10 42.468 23.528 -6.251 1.00 0.00 N ATOM 130 CA PHE A 10 42.534 23.174 -7.705 1.00 0.00 C ATOM 131 C PHE A 10 43.790 23.814 -8.312 1.00 0.00 C ATOM 132 O PHE A 10 44.160 24.909 -7.930 1.00 0.00 O ATOM 133 CB PHE A 10 41.286 23.701 -8.430 1.00 0.00 C ATOM 134 CG PHE A 10 41.394 23.315 -9.916 1.00 0.00 C ATOM 135 CD1 PHE A 10 41.127 22.022 -10.324 1.00 0.00 C ATOM 136 CD2 PHE A 10 41.766 24.254 -10.863 1.00 0.00 C ATOM 137 CE1 PHE A 10 41.231 21.671 -11.652 1.00 0.00 C ATOM 138 CE2 PHE A 10 41.870 23.903 -12.192 1.00 0.00 C ATOM 139 CZ PHE A 10 41.602 22.611 -12.587 1.00 0.00 C ATOM 0 H PHE A 10 41.709 24.160 -5.997 1.00 0.00 H new ATOM 0 HA PHE A 10 42.575 22.091 -7.817 1.00 0.00 H new ATOM 0 HB2 PHE A 10 40.383 23.275 -7.991 1.00 0.00 H new ATOM 0 HB3 PHE A 10 41.213 24.783 -8.323 1.00 0.00 H new ATOM 0 HD1 PHE A 10 40.834 21.280 -9.596 1.00 0.00 H new ATOM 0 HD2 PHE A 10 41.976 25.269 -10.558 1.00 0.00 H new ATOM 0 HE1 PHE A 10 41.021 20.657 -11.960 1.00 0.00 H new ATOM 0 HE2 PHE A 10 42.162 24.642 -12.924 1.00 0.00 H new ATOM 0 HZ PHE A 10 41.683 22.336 -13.628 1.00 0.00 H new ATOM 149 N GLN A 11 44.400 23.117 -9.239 1.00 0.00 N ATOM 150 CA GLN A 11 45.637 23.623 -9.906 1.00 0.00 C ATOM 151 C GLN A 11 45.666 23.044 -11.319 1.00 0.00 C ATOM 152 O GLN A 11 45.168 21.957 -11.545 1.00 0.00 O ATOM 153 CB GLN A 11 46.893 23.150 -9.115 1.00 0.00 C ATOM 154 CG GLN A 11 46.843 23.710 -7.671 1.00 0.00 C ATOM 155 CD GLN A 11 48.035 23.276 -6.813 1.00 0.00 C ATOM 156 OE1 GLN A 11 49.034 22.761 -7.278 1.00 0.00 O ATOM 157 NE2 GLN A 11 47.940 23.484 -5.529 1.00 0.00 N ATOM 0 H GLN A 11 44.086 22.203 -9.566 1.00 0.00 H new ATOM 0 HA GLN A 11 45.640 24.713 -9.937 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.931 22.061 -9.092 1.00 0.00 H new ATOM 0 HB3 GLN A 11 47.799 23.490 -9.616 1.00 0.00 H new ATOM 0 HG2 GLN A 11 46.810 24.799 -7.712 1.00 0.00 H new ATOM 0 HG3 GLN A 11 45.921 23.381 -7.193 1.00 0.00 H new ATOM 0 HE21 GLN A 11 47.101 23.916 -5.143 1.00 0.00 H new ATOM 0 HE22 GLN A 11 48.705 23.215 -4.911 1.00 0.00 H new ATOM 166 N THR A 12 46.251 23.784 -12.226 1.00 0.00 N ATOM 167 CA THR A 12 46.332 23.303 -13.637 1.00 0.00 C ATOM 168 C THR A 12 47.482 22.285 -13.699 1.00 0.00 C ATOM 169 O THR A 12 47.433 21.348 -14.474 1.00 0.00 O ATOM 170 CB THR A 12 46.588 24.525 -14.560 1.00 0.00 C ATOM 171 OG1 THR A 12 46.665 23.980 -15.871 1.00 0.00 O ATOM 172 CG2 THR A 12 47.962 25.185 -14.325 1.00 0.00 C ATOM 0 H THR A 12 46.674 24.696 -12.051 1.00 0.00 H new ATOM 0 HA THR A 12 45.411 22.824 -13.970 1.00 0.00 H new ATOM 0 HB THR A 12 45.809 25.267 -14.385 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.826 24.700 -16.516 1.00 0.00 H new ATOM 0 HG21 THR A 12 48.079 26.032 -15.001 1.00 0.00 H new ATOM 0 HG22 THR A 12 48.027 25.532 -13.294 1.00 0.00 H new ATOM 0 HG23 THR A 12 48.752 24.458 -14.514 1.00 0.00 H new ATOM 180 N CYS A 13 48.474 22.517 -12.871 1.00 0.00 N ATOM 181 CA CYS A 13 49.654 21.612 -12.810 1.00 0.00 C ATOM 182 C CYS A 13 49.758 20.895 -11.466 1.00 0.00 C ATOM 183 O CYS A 13 50.161 21.445 -10.458 1.00 0.00 O ATOM 184 CB CYS A 13 50.961 22.403 -13.070 1.00 0.00 C ATOM 185 SG CYS A 13 51.254 22.910 -14.781 1.00 0.00 S ATOM 0 H CYS A 13 48.511 23.308 -12.228 1.00 0.00 H new ATOM 0 HA CYS A 13 49.517 20.861 -13.588 1.00 0.00 H new ATOM 0 HB2 CYS A 13 50.953 23.295 -12.444 1.00 0.00 H new ATOM 0 HB3 CYS A 13 51.803 21.792 -12.744 1.00 0.00 H new ATOM 190 N ALA A 14 49.363 19.654 -11.544 1.00 0.00 N ATOM 191 CA ALA A 14 49.363 18.721 -10.380 1.00 0.00 C ATOM 192 C ALA A 14 49.681 17.341 -10.969 1.00 0.00 C ATOM 193 O ALA A 14 50.115 17.269 -12.102 1.00 0.00 O ATOM 194 CB ALA A 14 47.972 18.768 -9.734 1.00 0.00 C ATOM 0 H ALA A 14 49.025 19.230 -12.408 1.00 0.00 H new ATOM 0 HA ALA A 14 50.089 18.974 -9.608 1.00 0.00 H new ATOM 0 HB1 ALA A 14 47.945 18.093 -8.878 1.00 0.00 H new ATOM 0 HB2 ALA A 14 47.759 19.784 -9.402 1.00 0.00 H new ATOM 0 HB3 ALA A 14 47.222 18.460 -10.463 1.00 0.00 H new ATOM 200 N SER A 15 49.483 16.275 -10.233 1.00 0.00 N ATOM 201 CA SER A 15 49.801 14.941 -10.834 1.00 0.00 C ATOM 202 C SER A 15 49.371 13.771 -9.950 1.00 0.00 C ATOM 203 O SER A 15 48.945 13.942 -8.824 1.00 0.00 O ATOM 204 CB SER A 15 51.312 14.829 -11.063 1.00 0.00 C ATOM 205 OG SER A 15 51.515 13.642 -11.819 1.00 0.00 O ATOM 0 H SER A 15 49.128 16.266 -9.277 1.00 0.00 H new ATOM 0 HA SER A 15 49.246 14.882 -11.770 1.00 0.00 H new ATOM 0 HB2 SER A 15 51.690 15.700 -11.598 1.00 0.00 H new ATOM 0 HB3 SER A 15 51.846 14.782 -10.114 1.00 0.00 H new ATOM 0 HG SER A 15 52.184 13.081 -11.374 1.00 0.00 H new ATOM 211 N SER A 16 49.512 12.605 -10.527 1.00 0.00 N ATOM 212 CA SER A 16 49.162 11.340 -9.829 1.00 0.00 C ATOM 213 C SER A 16 50.356 10.984 -8.888 1.00 0.00 C ATOM 214 O SER A 16 50.348 9.959 -8.235 1.00 0.00 O ATOM 215 CB SER A 16 48.942 10.254 -10.896 1.00 0.00 C ATOM 216 OG SER A 16 48.575 9.093 -10.166 1.00 0.00 O ATOM 0 H SER A 16 49.864 12.479 -11.476 1.00 0.00 H new ATOM 0 HA SER A 16 48.253 11.428 -9.234 1.00 0.00 H new ATOM 0 HB2 SER A 16 48.160 10.543 -11.598 1.00 0.00 H new ATOM 0 HB3 SER A 16 49.847 10.084 -11.479 1.00 0.00 H new ATOM 0 HG SER A 16 48.944 9.146 -9.260 1.00 0.00 H new ATOM 222 N CYS A 17 51.338 11.862 -8.867 1.00 0.00 N ATOM 223 CA CYS A 17 52.579 11.723 -8.036 1.00 0.00 C ATOM 224 C CYS A 17 52.612 12.714 -6.848 1.00 0.00 C ATOM 225 O CYS A 17 53.371 13.663 -6.859 1.00 0.00 O ATOM 226 CB CYS A 17 53.795 11.920 -9.005 1.00 0.00 C ATOM 227 SG CYS A 17 53.836 13.289 -10.199 1.00 0.00 S ATOM 0 H CYS A 17 51.323 12.715 -9.426 1.00 0.00 H new ATOM 0 HA CYS A 17 52.614 10.737 -7.572 1.00 0.00 H new ATOM 0 HB2 CYS A 17 54.685 12.013 -8.383 1.00 0.00 H new ATOM 0 HB3 CYS A 17 53.900 10.997 -9.575 1.00 0.00 H new ATOM 232 N PRO A 18 51.795 12.464 -5.843 1.00 0.00 N ATOM 233 CA PRO A 18 51.468 13.466 -4.808 1.00 0.00 C ATOM 234 C PRO A 18 52.678 14.007 -4.031 1.00 0.00 C ATOM 235 O PRO A 18 53.693 13.347 -3.915 1.00 0.00 O ATOM 236 CB PRO A 18 50.509 12.724 -3.855 1.00 0.00 C ATOM 237 CG PRO A 18 50.779 11.290 -4.103 1.00 0.00 C ATOM 238 CD PRO A 18 51.082 11.200 -5.565 1.00 0.00 C ATOM 0 HA PRO A 18 51.042 14.355 -5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 18 50.698 12.990 -2.815 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.469 12.974 -4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 18 51.618 10.937 -3.504 1.00 0.00 H new ATOM 0 HG3 PRO A 18 49.918 10.675 -3.840 1.00 0.00 H new ATOM 0 HD2 PRO A 18 51.699 10.331 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 18 50.173 11.112 -6.160 1.00 0.00 H new ATOM 246 N LYS A 19 52.489 15.202 -3.536 1.00 0.00 N ATOM 247 CA LYS A 19 53.506 15.934 -2.746 1.00 0.00 C ATOM 248 C LYS A 19 53.114 15.632 -1.304 1.00 0.00 C ATOM 249 O LYS A 19 52.062 16.048 -0.863 1.00 0.00 O ATOM 250 CB LYS A 19 53.367 17.428 -3.061 1.00 0.00 C ATOM 251 CG LYS A 19 54.380 18.251 -2.265 1.00 0.00 C ATOM 252 CD LYS A 19 55.705 18.555 -2.974 1.00 0.00 C ATOM 253 CE LYS A 19 56.328 17.364 -3.656 1.00 0.00 C ATOM 254 NZ LYS A 19 57.762 17.662 -3.898 1.00 0.00 N ATOM 0 H LYS A 19 51.620 15.721 -3.659 1.00 0.00 H new ATOM 0 HA LYS A 19 54.538 15.652 -2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 19 53.516 17.594 -4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 19 52.356 17.761 -2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 19 53.913 19.197 -1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 19 54.600 17.722 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 19 55.537 19.337 -3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 19 56.411 18.953 -2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 19 56.225 16.474 -3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 19 55.819 17.157 -4.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 58.207 16.857 -4.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 57.845 18.513 -4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 58.241 17.825 -2.989 1.00 0.00 H new ATOM 268 N THR A 20 53.964 14.918 -0.620 1.00 0.00 N ATOM 269 CA THR A 20 53.685 14.557 0.799 1.00 0.00 C ATOM 270 C THR A 20 54.860 14.955 1.694 1.00 0.00 C ATOM 271 O THR A 20 55.835 15.511 1.226 1.00 0.00 O ATOM 272 CB THR A 20 53.453 13.043 0.870 1.00 0.00 C ATOM 273 OG1 THR A 20 54.677 12.456 0.457 1.00 0.00 O ATOM 274 CG2 THR A 20 52.455 12.573 -0.210 1.00 0.00 C ATOM 0 H THR A 20 54.848 14.566 -0.987 1.00 0.00 H new ATOM 0 HA THR A 20 52.802 15.090 1.151 1.00 0.00 H new ATOM 0 HB THR A 20 53.099 12.784 1.868 1.00 0.00 H new ATOM 0 HG1 THR A 20 54.683 11.506 0.699 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.314 11.495 -0.131 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.499 13.076 -0.065 1.00 0.00 H new ATOM 0 HG23 THR A 20 52.847 12.816 -1.198 1.00 0.00 H new ATOM 282 N CYS A 21 54.727 14.661 2.965 1.00 0.00 N ATOM 283 CA CYS A 21 55.822 14.998 3.925 1.00 0.00 C ATOM 284 C CYS A 21 57.112 14.293 3.484 1.00 0.00 C ATOM 285 O CYS A 21 58.202 14.677 3.853 1.00 0.00 O ATOM 286 CB CYS A 21 55.418 14.540 5.320 1.00 0.00 C ATOM 287 SG CYS A 21 53.994 15.343 6.102 1.00 0.00 S ATOM 0 H CYS A 21 53.912 14.205 3.376 1.00 0.00 H new ATOM 0 HA CYS A 21 55.994 16.074 3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 21 55.214 13.470 5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 21 56.278 14.672 5.977 1.00 0.00 H new ATOM 292 N GLU A 22 56.918 13.266 2.698 1.00 0.00 N ATOM 293 CA GLU A 22 58.052 12.458 2.158 1.00 0.00 C ATOM 294 C GLU A 22 58.859 13.371 1.209 1.00 0.00 C ATOM 295 O GLU A 22 60.067 13.461 1.312 1.00 0.00 O ATOM 296 CB GLU A 22 57.471 11.255 1.396 1.00 0.00 C ATOM 297 CG GLU A 22 56.574 10.435 2.352 1.00 0.00 C ATOM 298 CD GLU A 22 55.900 9.297 1.572 1.00 0.00 C ATOM 299 OE1 GLU A 22 56.542 8.268 1.429 1.00 0.00 O ATOM 300 OE2 GLU A 22 54.774 9.526 1.161 1.00 0.00 O ATOM 0 H GLU A 22 55.996 12.946 2.400 1.00 0.00 H new ATOM 0 HA GLU A 22 58.703 12.088 2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.892 11.597 0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 22 58.276 10.631 1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 22 57.171 10.027 3.168 1.00 0.00 H new ATOM 0 HG3 GLU A 22 55.818 11.080 2.801 1.00 0.00 H new ATOM 307 N THR A 23 58.149 14.019 0.314 1.00 0.00 N ATOM 308 CA THR A 23 58.782 14.946 -0.676 1.00 0.00 C ATOM 309 C THR A 23 59.115 16.344 -0.124 1.00 0.00 C ATOM 310 O THR A 23 60.266 16.582 0.183 1.00 0.00 O ATOM 311 CB THR A 23 57.847 15.095 -1.872 1.00 0.00 C ATOM 312 OG1 THR A 23 56.593 15.427 -1.297 1.00 0.00 O ATOM 313 CG2 THR A 23 57.597 13.834 -2.682 1.00 0.00 C ATOM 0 H THR A 23 57.136 13.941 0.228 1.00 0.00 H new ATOM 0 HA THR A 23 59.736 14.496 -0.951 1.00 0.00 H new ATOM 0 HB THR A 23 58.299 15.815 -2.554 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.642 15.326 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 23 56.919 14.059 -3.505 1.00 0.00 H new ATOM 0 HG22 THR A 23 58.542 13.464 -3.081 1.00 0.00 H new ATOM 0 HG23 THR A 23 57.151 13.073 -2.042 1.00 0.00 H new ATOM 321 N ARG A 24 58.126 17.217 -0.016 1.00 0.00 N ATOM 322 CA ARG A 24 58.311 18.625 0.498 1.00 0.00 C ATOM 323 C ARG A 24 59.151 19.504 -0.437 1.00 0.00 C ATOM 324 O ARG A 24 59.219 20.709 -0.293 1.00 0.00 O ATOM 325 CB ARG A 24 58.997 18.597 1.863 1.00 0.00 C ATOM 326 CG ARG A 24 58.077 17.878 2.863 1.00 0.00 C ATOM 327 CD ARG A 24 58.754 17.724 4.236 1.00 0.00 C ATOM 328 NE ARG A 24 59.960 16.860 4.065 1.00 0.00 N ATOM 329 CZ ARG A 24 61.178 17.340 3.982 1.00 0.00 C ATOM 330 NH1 ARG A 24 61.406 18.625 4.046 1.00 0.00 N ATOM 331 NH2 ARG A 24 62.155 16.488 3.834 1.00 0.00 N ATOM 0 H ARG A 24 57.163 17.000 -0.273 1.00 0.00 H new ATOM 0 HA ARG A 24 57.312 19.056 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 24 59.955 18.082 1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 24 59.204 19.612 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 24 57.149 18.438 2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 24 57.811 16.895 2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 24 59.038 18.699 4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 24 58.064 17.277 4.952 1.00 0.00 H new ATOM 0 HE ARG A 24 59.831 15.850 4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 24 60.629 19.276 4.163 1.00 0.00 H new ATOM 0 HH12 ARG A 24 62.361 18.977 3.979 1.00 0.00 H new ATOM 0 HH21 ARG A 24 61.957 15.488 3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 24 63.117 16.821 3.765 1.00 0.00 H new ATOM 345 N ASN A 25 59.759 18.836 -1.370 1.00 0.00 N ATOM 346 CA ASN A 25 60.635 19.461 -2.390 1.00 0.00 C ATOM 347 C ASN A 25 59.943 20.483 -3.316 1.00 0.00 C ATOM 348 O ASN A 25 60.606 21.361 -3.831 1.00 0.00 O ATOM 349 CB ASN A 25 61.246 18.302 -3.197 1.00 0.00 C ATOM 350 CG ASN A 25 62.013 17.327 -2.284 1.00 0.00 C ATOM 351 OD1 ASN A 25 62.529 17.748 -1.161 1.00 0.00 O flip ATOM 352 ND2 ASN A 25 62.148 16.159 -2.589 1.00 0.00 N flip ATOM 0 H ASN A 25 59.678 17.824 -1.470 1.00 0.00 H new ATOM 0 HA ASN A 25 61.387 20.061 -1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.456 17.766 -3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 25 61.920 18.700 -3.955 1.00 0.00 H new ATOM 0 HD21 ASN A 25 61.752 15.811 -3.462 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.657 15.526 -1.972 1.00 0.00 H new ATOM 359 N LYS A 26 58.650 20.352 -3.506 1.00 0.00 N ATOM 360 CA LYS A 26 57.888 21.286 -4.378 1.00 0.00 C ATOM 361 C LYS A 26 56.673 21.841 -3.612 1.00 0.00 C ATOM 362 O LYS A 26 56.276 21.328 -2.584 1.00 0.00 O ATOM 363 CB LYS A 26 57.405 20.550 -5.690 1.00 0.00 C ATOM 364 CG LYS A 26 58.610 20.145 -6.614 1.00 0.00 C ATOM 365 CD LYS A 26 59.280 18.792 -6.248 1.00 0.00 C ATOM 366 CE LYS A 26 58.344 17.620 -6.657 1.00 0.00 C ATOM 367 NZ LYS A 26 58.138 17.610 -8.133 1.00 0.00 N ATOM 0 H LYS A 26 58.084 19.618 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 26 58.543 22.110 -4.662 1.00 0.00 H new ATOM 0 HB2 LYS A 26 56.840 19.658 -5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 26 56.727 21.201 -6.242 1.00 0.00 H new ATOM 0 HG2 LYS A 26 58.259 20.095 -7.645 1.00 0.00 H new ATOM 0 HG3 LYS A 26 59.363 20.932 -6.572 1.00 0.00 H new ATOM 0 HD2 LYS A 26 60.239 18.700 -6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 26 59.483 18.753 -5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 26 58.777 16.672 -6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 26 57.384 17.719 -6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 57.878 16.651 -8.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 57.376 18.272 -8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 59.017 17.899 -8.608 1.00 0.00 H new ATOM 381 N LEU A 27 56.135 22.900 -4.157 1.00 0.00 N ATOM 382 CA LEU A 27 54.939 23.596 -3.562 1.00 0.00 C ATOM 383 C LEU A 27 53.679 23.404 -4.424 1.00 0.00 C ATOM 384 O LEU A 27 52.867 24.288 -4.630 1.00 0.00 O ATOM 385 CB LEU A 27 55.216 25.123 -3.413 1.00 0.00 C ATOM 386 CG LEU A 27 56.340 25.490 -2.391 1.00 0.00 C ATOM 387 CD1 LEU A 27 57.747 25.000 -2.811 1.00 0.00 C ATOM 388 CD2 LEU A 27 56.370 27.023 -2.216 1.00 0.00 C ATOM 0 H LEU A 27 56.481 23.329 -5.015 1.00 0.00 H new ATOM 0 HA LEU A 27 54.765 23.149 -2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 27 55.487 25.525 -4.389 1.00 0.00 H new ATOM 0 HB3 LEU A 27 54.293 25.617 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 27 56.099 24.982 -1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 27 58.475 25.291 -2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 27 57.740 23.914 -2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 27 58.018 25.449 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 27 57.151 27.293 -1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 27 56.576 27.495 -3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 27 55.405 27.366 -1.843 1.00 0.00 H new ATOM 400 N VAL A 28 53.595 22.195 -4.889 1.00 0.00 N ATOM 401 CA VAL A 28 52.482 21.690 -5.761 1.00 0.00 C ATOM 402 C VAL A 28 52.388 20.199 -5.525 1.00 0.00 C ATOM 403 O VAL A 28 53.291 19.611 -4.967 1.00 0.00 O ATOM 404 CB VAL A 28 52.770 21.940 -7.270 1.00 0.00 C ATOM 405 CG1 VAL A 28 52.767 23.453 -7.580 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.168 21.392 -7.643 1.00 0.00 C ATOM 0 H VAL A 28 54.298 21.483 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 28 51.558 22.212 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 28 51.992 21.435 -7.843 1.00 0.00 H new ATOM 0 HG11 VAL A 28 52.970 23.608 -8.640 1.00 0.00 H new ATOM 0 HG12 VAL A 28 51.792 23.873 -7.332 1.00 0.00 H new ATOM 0 HG13 VAL A 28 53.537 23.947 -6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.359 21.572 -8.701 1.00 0.00 H new ATOM 0 HG22 VAL A 28 54.928 21.896 -7.046 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.203 20.321 -7.445 1.00 0.00 H new ATOM 416 N LEU A 29 51.295 19.638 -5.965 1.00 0.00 N ATOM 417 CA LEU A 29 51.076 18.176 -5.793 1.00 0.00 C ATOM 418 C LEU A 29 52.216 17.360 -6.422 1.00 0.00 C ATOM 419 O LEU A 29 52.513 16.262 -5.998 1.00 0.00 O ATOM 420 CB LEU A 29 49.716 17.864 -6.426 1.00 0.00 C ATOM 421 CG LEU A 29 49.300 16.370 -6.224 1.00 0.00 C ATOM 422 CD1 LEU A 29 49.139 16.077 -4.709 1.00 0.00 C ATOM 423 CD2 LEU A 29 47.939 16.089 -6.887 1.00 0.00 C ATOM 0 H LEU A 29 50.540 20.134 -6.439 1.00 0.00 H new ATOM 0 HA LEU A 29 51.074 17.898 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 29 48.957 18.513 -5.990 1.00 0.00 H new ATOM 0 HB3 LEU A 29 49.753 18.088 -7.492 1.00 0.00 H new ATOM 0 HG LEU A 29 50.073 15.745 -6.670 1.00 0.00 H new ATOM 0 HD11 LEU A 29 48.849 15.036 -4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 29 50.085 16.262 -4.200 1.00 0.00 H new ATOM 0 HD13 LEU A 29 48.370 16.727 -4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 29 47.669 15.044 -6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 29 47.178 16.729 -6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 29 48.005 16.294 -7.955 1.00 0.00 H new ATOM 435 N CYS A 30 52.809 17.953 -7.421 1.00 0.00 N ATOM 436 CA CYS A 30 53.953 17.333 -8.171 1.00 0.00 C ATOM 437 C CYS A 30 54.351 18.338 -9.262 1.00 0.00 C ATOM 438 O CYS A 30 53.574 19.211 -9.606 1.00 0.00 O ATOM 439 CB CYS A 30 53.524 16.020 -8.836 1.00 0.00 C ATOM 440 SG CYS A 30 54.805 14.926 -9.507 1.00 0.00 S ATOM 0 H CYS A 30 52.542 18.875 -7.765 1.00 0.00 H new ATOM 0 HA CYS A 30 54.777 17.111 -7.492 1.00 0.00 H new ATOM 0 HB2 CYS A 30 52.952 15.450 -8.104 1.00 0.00 H new ATOM 0 HB3 CYS A 30 52.842 16.269 -9.649 1.00 0.00 H new ATOM 445 N ASP A 31 55.541 18.183 -9.779 1.00 0.00 N ATOM 446 CA ASP A 31 56.042 19.111 -10.851 1.00 0.00 C ATOM 447 C ASP A 31 56.376 18.407 -12.170 1.00 0.00 C ATOM 448 O ASP A 31 56.397 19.037 -13.210 1.00 0.00 O ATOM 449 CB ASP A 31 57.291 19.833 -10.305 1.00 0.00 C ATOM 450 CG ASP A 31 57.838 20.826 -11.348 1.00 0.00 C ATOM 451 OD1 ASP A 31 57.278 21.908 -11.412 1.00 0.00 O ATOM 452 OD2 ASP A 31 58.781 20.443 -12.023 1.00 0.00 O ATOM 0 H ASP A 31 56.196 17.450 -9.507 1.00 0.00 H new ATOM 0 HA ASP A 31 55.242 19.812 -11.088 1.00 0.00 H new ATOM 0 HB2 ASP A 31 57.040 20.363 -9.386 1.00 0.00 H new ATOM 0 HB3 ASP A 31 58.059 19.102 -10.052 1.00 0.00 H new ATOM 457 N LYS A 32 56.624 17.125 -12.098 1.00 0.00 N ATOM 458 CA LYS A 32 56.964 16.339 -13.330 1.00 0.00 C ATOM 459 C LYS A 32 55.724 16.042 -14.201 1.00 0.00 C ATOM 460 O LYS A 32 55.779 15.212 -15.088 1.00 0.00 O ATOM 461 CB LYS A 32 57.639 15.015 -12.875 1.00 0.00 C ATOM 462 CG LYS A 32 58.961 15.257 -12.084 1.00 0.00 C ATOM 463 CD LYS A 32 60.256 15.586 -12.915 1.00 0.00 C ATOM 464 CE LYS A 32 60.188 16.767 -13.909 1.00 0.00 C ATOM 465 NZ LYS A 32 59.380 16.413 -15.114 1.00 0.00 N ATOM 0 H LYS A 32 56.606 16.582 -11.235 1.00 0.00 H new ATOM 0 HA LYS A 32 57.638 16.928 -13.952 1.00 0.00 H new ATOM 0 HB2 LYS A 32 56.944 14.453 -12.251 1.00 0.00 H new ATOM 0 HB3 LYS A 32 57.851 14.400 -13.750 1.00 0.00 H new ATOM 0 HG2 LYS A 32 58.791 16.078 -11.388 1.00 0.00 H new ATOM 0 HG3 LYS A 32 59.162 14.368 -11.486 1.00 0.00 H new ATOM 0 HD2 LYS A 32 61.065 15.785 -12.212 1.00 0.00 H new ATOM 0 HD3 LYS A 32 60.532 14.692 -13.474 1.00 0.00 H new ATOM 0 HE2 LYS A 32 59.750 17.635 -13.417 1.00 0.00 H new ATOM 0 HE3 LYS A 32 61.196 17.048 -14.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 59.968 16.509 -15.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 59.047 15.431 -15.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.562 17.052 -15.183 1.00 0.00 H new ATOM 479 N LYS A 33 54.648 16.733 -13.919 1.00 0.00 N ATOM 480 CA LYS A 33 53.367 16.556 -14.673 1.00 0.00 C ATOM 481 C LYS A 33 52.387 17.677 -14.322 1.00 0.00 C ATOM 482 O LYS A 33 52.436 18.231 -13.239 1.00 0.00 O ATOM 483 CB LYS A 33 52.779 15.184 -14.295 1.00 0.00 C ATOM 484 CG LYS A 33 51.376 14.930 -14.907 1.00 0.00 C ATOM 485 CD LYS A 33 51.391 14.902 -16.461 1.00 0.00 C ATOM 486 CE LYS A 33 52.278 13.754 -16.983 1.00 0.00 C ATOM 487 NZ LYS A 33 52.250 13.738 -18.472 1.00 0.00 N ATOM 0 H LYS A 33 54.603 17.432 -13.177 1.00 0.00 H new ATOM 0 HA LYS A 33 53.550 16.600 -15.747 1.00 0.00 H new ATOM 0 HB2 LYS A 33 53.460 14.400 -14.627 1.00 0.00 H new ATOM 0 HB3 LYS A 33 52.713 15.111 -13.209 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.989 13.981 -14.535 1.00 0.00 H new ATOM 0 HG3 LYS A 33 50.691 15.708 -14.569 1.00 0.00 H new ATOM 0 HD2 LYS A 33 50.375 14.781 -16.836 1.00 0.00 H new ATOM 0 HD3 LYS A 33 51.760 15.854 -16.842 1.00 0.00 H new ATOM 0 HE2 LYS A 33 53.301 13.882 -16.630 1.00 0.00 H new ATOM 0 HE3 LYS A 33 51.923 12.800 -16.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 52.849 12.963 -18.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 51.273 13.596 -18.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 52.609 14.644 -18.836 1.00 0.00 H new ATOM 501 N CYS A 34 51.530 17.965 -15.272 1.00 0.00 N ATOM 502 CA CYS A 34 50.502 19.027 -15.097 1.00 0.00 C ATOM 503 C CYS A 34 49.065 18.580 -15.387 1.00 0.00 C ATOM 504 O CYS A 34 48.500 18.792 -16.444 1.00 0.00 O ATOM 505 CB CYS A 34 50.831 20.216 -15.996 1.00 0.00 C ATOM 506 SG CYS A 34 52.210 21.297 -15.545 1.00 0.00 S ATOM 0 H CYS A 34 51.503 17.496 -16.178 1.00 0.00 H new ATOM 0 HA CYS A 34 50.539 19.294 -14.041 1.00 0.00 H new ATOM 0 HB2 CYS A 34 51.029 19.829 -16.995 1.00 0.00 H new ATOM 0 HB3 CYS A 34 49.936 20.835 -16.065 1.00 0.00 H new ATOM 511 N ASN A 35 48.541 17.958 -14.376 1.00 0.00 N ATOM 512 CA ASN A 35 47.145 17.429 -14.390 1.00 0.00 C ATOM 513 C ASN A 35 46.261 18.553 -13.829 1.00 0.00 C ATOM 514 O ASN A 35 46.593 19.155 -12.825 1.00 0.00 O ATOM 515 CB ASN A 35 47.004 16.180 -13.481 1.00 0.00 C ATOM 516 CG ASN A 35 47.819 14.972 -13.977 1.00 0.00 C ATOM 517 OD1 ASN A 35 47.898 13.930 -13.190 1.00 0.00 O flip ATOM 518 ND2 ASN A 35 48.375 14.960 -15.056 1.00 0.00 N flip ATOM 0 H ASN A 35 49.040 17.785 -13.503 1.00 0.00 H new ATOM 0 HA ASN A 35 46.862 17.134 -15.400 1.00 0.00 H new ATOM 0 HB2 ASN A 35 47.324 16.436 -12.471 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.952 15.900 -13.420 1.00 0.00 H new ATOM 0 HD21 ASN A 35 48.314 15.772 -15.670 1.00 0.00 H new ATOM 0 HD22 ASN A 35 48.903 14.138 -15.348 1.00 0.00 H new ATOM 525 N GLN A 36 45.165 18.796 -14.500 1.00 0.00 N ATOM 526 CA GLN A 36 44.211 19.865 -14.069 1.00 0.00 C ATOM 527 C GLN A 36 43.195 19.221 -13.127 1.00 0.00 C ATOM 528 O GLN A 36 42.047 18.981 -13.450 1.00 0.00 O ATOM 529 CB GLN A 36 43.536 20.450 -15.332 1.00 0.00 C ATOM 530 CG GLN A 36 44.621 21.036 -16.262 1.00 0.00 C ATOM 531 CD GLN A 36 43.962 21.668 -17.492 1.00 0.00 C ATOM 532 OE1 GLN A 36 43.388 20.994 -18.324 1.00 0.00 O ATOM 533 NE2 GLN A 36 44.024 22.962 -17.642 1.00 0.00 N ATOM 0 H GLN A 36 44.885 18.292 -15.341 1.00 0.00 H new ATOM 0 HA GLN A 36 44.710 20.680 -13.544 1.00 0.00 H new ATOM 0 HB2 GLN A 36 42.975 19.673 -15.852 1.00 0.00 H new ATOM 0 HB3 GLN A 36 42.823 21.225 -15.052 1.00 0.00 H new ATOM 0 HG2 GLN A 36 45.207 21.784 -15.727 1.00 0.00 H new ATOM 0 HG3 GLN A 36 45.311 20.251 -16.571 1.00 0.00 H new ATOM 0 HE21 GLN A 36 44.504 23.534 -16.947 1.00 0.00 H new ATOM 0 HE22 GLN A 36 43.592 23.403 -18.454 1.00 0.00 H new ATOM 542 N ARG A 37 43.724 18.968 -11.963 1.00 0.00 N ATOM 543 CA ARG A 37 42.980 18.342 -10.834 1.00 0.00 C ATOM 544 C ARG A 37 43.305 19.182 -9.601 1.00 0.00 C ATOM 545 O ARG A 37 43.596 20.356 -9.730 1.00 0.00 O ATOM 546 CB ARG A 37 43.463 16.872 -10.674 1.00 0.00 C ATOM 547 CG ARG A 37 45.003 16.832 -10.474 1.00 0.00 C ATOM 548 CD ARG A 37 45.489 15.393 -10.242 1.00 0.00 C ATOM 549 NE ARG A 37 45.108 14.544 -11.412 1.00 0.00 N ATOM 550 CZ ARG A 37 45.522 13.306 -11.520 1.00 0.00 C ATOM 551 NH1 ARG A 37 46.290 12.778 -10.603 1.00 0.00 N ATOM 552 NH2 ARG A 37 45.148 12.625 -12.566 1.00 0.00 N ATOM 0 H ARG A 37 44.696 19.182 -11.738 1.00 0.00 H new ATOM 0 HA ARG A 37 41.902 18.315 -10.995 1.00 0.00 H new ATOM 0 HB2 ARG A 37 42.966 16.409 -9.821 1.00 0.00 H new ATOM 0 HB3 ARG A 37 43.188 16.293 -11.556 1.00 0.00 H new ATOM 0 HG2 ARG A 37 45.498 17.251 -11.350 1.00 0.00 H new ATOM 0 HG3 ARG A 37 45.280 17.455 -9.623 1.00 0.00 H new ATOM 0 HD2 ARG A 37 46.570 15.380 -10.107 1.00 0.00 H new ATOM 0 HD3 ARG A 37 45.049 14.992 -9.329 1.00 0.00 H new ATOM 0 HE ARG A 37 44.513 14.937 -12.141 1.00 0.00 H new ATOM 0 HH11 ARG A 37 46.572 13.331 -9.794 1.00 0.00 H new ATOM 0 HH12 ARG A 37 46.607 11.813 -10.697 1.00 0.00 H new ATOM 0 HH21 ARG A 37 44.551 13.059 -13.270 1.00 0.00 H new ATOM 0 HH22 ARG A 37 45.453 11.658 -12.681 1.00 0.00 H new ATOM 566 N CYS A 38 43.252 18.573 -8.447 1.00 0.00 N ATOM 567 CA CYS A 38 43.560 19.333 -7.201 1.00 0.00 C ATOM 568 C CYS A 38 45.017 19.083 -6.771 1.00 0.00 C ATOM 569 O CYS A 38 45.726 18.322 -7.403 1.00 0.00 O ATOM 570 CB CYS A 38 42.609 18.887 -6.092 1.00 0.00 C ATOM 571 SG CYS A 38 42.755 19.896 -4.602 1.00 0.00 S ATOM 0 H CYS A 38 43.011 17.591 -8.313 1.00 0.00 H new ATOM 0 HA CYS A 38 43.430 20.399 -7.389 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.583 18.933 -6.458 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.812 17.846 -5.842 1.00 0.00 H new ATOM 576 N GLY A 39 45.421 19.736 -5.711 1.00 0.00 N ATOM 577 CA GLY A 39 46.810 19.588 -5.185 1.00 0.00 C ATOM 578 C GLY A 39 46.984 20.450 -3.934 1.00 0.00 C ATOM 579 O GLY A 39 46.378 21.498 -3.843 1.00 0.00 O ATOM 0 H GLY A 39 44.834 20.378 -5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 39 47.010 18.543 -4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 39 47.531 19.886 -5.946 1.00 0.00 H new ATOM 583 N CYS A 40 47.802 19.993 -3.014 1.00 0.00 N ATOM 584 CA CYS A 40 48.051 20.748 -1.746 1.00 0.00 C ATOM 585 C CYS A 40 48.316 22.236 -1.924 1.00 0.00 C ATOM 586 O CYS A 40 48.673 22.701 -2.987 1.00 0.00 O ATOM 587 CB CYS A 40 49.247 20.144 -1.004 1.00 0.00 C ATOM 588 SG CYS A 40 49.054 18.474 -0.347 1.00 0.00 S ATOM 0 H CYS A 40 48.315 19.115 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 40 47.123 20.655 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 40 50.100 20.143 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.499 20.806 -0.175 1.00 0.00 H new ATOM 593 N ILE A 41 48.128 22.929 -0.832 1.00 0.00 N ATOM 594 CA ILE A 41 48.333 24.405 -0.812 1.00 0.00 C ATOM 595 C ILE A 41 49.813 24.653 -1.156 1.00 0.00 C ATOM 596 O ILE A 41 50.645 23.781 -0.988 1.00 0.00 O ATOM 597 CB ILE A 41 48.057 24.991 0.603 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.825 24.340 1.312 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.795 26.512 0.452 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.543 24.411 0.481 1.00 0.00 C ATOM 0 H ILE A 41 47.837 22.528 0.059 1.00 0.00 H new ATOM 0 HA ILE A 41 47.653 24.881 -1.519 1.00 0.00 H new ATOM 0 HB ILE A 41 48.929 24.781 1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 41 47.050 23.296 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 41 46.659 24.838 2.267 1.00 0.00 H new ATOM 0 HG21 ILE A 41 47.599 26.946 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.670 26.990 0.012 1.00 0.00 H new ATOM 0 HG23 ILE A 41 46.932 26.670 -0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.727 23.942 1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 41 45.295 25.454 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 41 45.692 23.888 -0.464 1.00 0.00 H new ATOM 612 N SER A 42 50.089 25.838 -1.627 1.00 0.00 N ATOM 613 CA SER A 42 51.493 26.197 -1.994 1.00 0.00 C ATOM 614 C SER A 42 52.236 26.475 -0.680 1.00 0.00 C ATOM 615 O SER A 42 52.265 27.586 -0.183 1.00 0.00 O ATOM 616 CB SER A 42 51.459 27.442 -2.904 1.00 0.00 C ATOM 617 OG SER A 42 52.824 27.695 -3.208 1.00 0.00 O ATOM 0 H SER A 42 49.402 26.577 -1.775 1.00 0.00 H new ATOM 0 HA SER A 42 52.001 25.401 -2.538 1.00 0.00 H new ATOM 0 HB2 SER A 42 50.878 27.258 -3.808 1.00 0.00 H new ATOM 0 HB3 SER A 42 51.000 28.292 -2.398 1.00 0.00 H new ATOM 0 HG SER A 42 52.889 28.480 -3.791 1.00 0.00 H new ATOM 623 N GLY A 43 52.812 25.418 -0.171 1.00 0.00 N ATOM 624 CA GLY A 43 53.583 25.474 1.107 1.00 0.00 C ATOM 625 C GLY A 43 53.236 24.265 1.989 1.00 0.00 C ATOM 626 O GLY A 43 53.852 24.075 3.020 1.00 0.00 O ATOM 0 H GLY A 43 52.779 24.493 -0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.652 25.484 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 43 53.355 26.398 1.638 1.00 0.00 H new ATOM 630 N THR A 44 52.263 23.490 1.565 1.00 0.00 N ATOM 631 CA THR A 44 51.835 22.282 2.335 1.00 0.00 C ATOM 632 C THR A 44 52.052 21.019 1.509 1.00 0.00 C ATOM 633 O THR A 44 52.237 21.061 0.307 1.00 0.00 O ATOM 634 CB THR A 44 50.334 22.376 2.713 1.00 0.00 C ATOM 635 OG1 THR A 44 49.604 22.486 1.498 1.00 0.00 O ATOM 636 CG2 THR A 44 50.030 23.660 3.478 1.00 0.00 C ATOM 0 H THR A 44 51.741 23.649 0.703 1.00 0.00 H new ATOM 0 HA THR A 44 52.437 22.237 3.243 1.00 0.00 H new ATOM 0 HB THR A 44 50.076 21.506 3.317 1.00 0.00 H new ATOM 0 HG1 THR A 44 48.804 21.922 1.545 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.969 23.693 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 44 50.619 23.685 4.395 1.00 0.00 H new ATOM 0 HG23 THR A 44 50.284 24.521 2.860 1.00 0.00 H new ATOM 644 N VAL A 45 52.014 19.932 2.227 1.00 0.00 N ATOM 645 CA VAL A 45 52.201 18.575 1.639 1.00 0.00 C ATOM 646 C VAL A 45 51.201 17.568 2.200 1.00 0.00 C ATOM 647 O VAL A 45 51.014 17.479 3.396 1.00 0.00 O ATOM 648 CB VAL A 45 53.631 18.044 1.922 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.658 18.862 1.177 1.00 0.00 C ATOM 650 CG2 VAL A 45 54.009 18.166 3.418 1.00 0.00 C ATOM 0 H VAL A 45 51.855 19.929 3.235 1.00 0.00 H new ATOM 0 HA VAL A 45 52.041 18.679 0.566 1.00 0.00 H new ATOM 0 HB VAL A 45 53.628 17.000 1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.655 18.474 1.388 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.464 18.801 0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.598 19.902 1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 45 55.018 17.783 3.571 1.00 0.00 H new ATOM 0 HG22 VAL A 45 53.969 19.213 3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.307 17.589 4.019 1.00 0.00 H new ATOM 660 N LEU A 46 50.599 16.843 1.292 1.00 0.00 N ATOM 661 CA LEU A 46 49.587 15.796 1.626 1.00 0.00 C ATOM 662 C LEU A 46 50.237 14.854 2.654 1.00 0.00 C ATOM 663 O LEU A 46 50.992 13.982 2.278 1.00 0.00 O ATOM 664 CB LEU A 46 49.226 15.060 0.312 1.00 0.00 C ATOM 665 CG LEU A 46 48.109 14.004 0.509 1.00 0.00 C ATOM 666 CD1 LEU A 46 46.790 14.710 0.897 1.00 0.00 C ATOM 667 CD2 LEU A 46 47.913 13.211 -0.799 1.00 0.00 C ATOM 0 H LEU A 46 50.776 16.939 0.292 1.00 0.00 H new ATOM 0 HA LEU A 46 48.671 16.205 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 46 48.905 15.789 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.117 14.572 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 46 48.395 13.317 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.006 13.966 1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 46 46.933 15.263 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.500 15.400 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.127 12.468 -0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.629 13.894 -1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 46 48.844 12.709 -1.063 1.00 0.00 H new ATOM 679 N LYS A 47 49.907 15.093 3.903 1.00 0.00 N ATOM 680 CA LYS A 47 50.411 14.317 5.087 1.00 0.00 C ATOM 681 C LYS A 47 51.227 13.044 4.775 1.00 0.00 C ATOM 682 O LYS A 47 52.360 12.926 5.198 1.00 0.00 O ATOM 683 CB LYS A 47 49.172 13.981 5.951 1.00 0.00 C ATOM 684 CG LYS A 47 49.561 13.161 7.198 1.00 0.00 C ATOM 685 CD LYS A 47 48.296 12.876 8.030 1.00 0.00 C ATOM 686 CE LYS A 47 48.680 12.058 9.273 1.00 0.00 C ATOM 687 NZ LYS A 47 47.464 11.776 10.087 1.00 0.00 N ATOM 0 H LYS A 47 49.267 15.843 4.164 1.00 0.00 H new ATOM 0 HA LYS A 47 51.137 14.945 5.603 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.680 14.904 6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.452 13.420 5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 47 50.034 12.225 6.900 1.00 0.00 H new ATOM 0 HG3 LYS A 47 50.289 13.709 7.796 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.824 13.812 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 47 47.568 12.329 7.431 1.00 0.00 H new ATOM 0 HE2 LYS A 47 49.153 11.123 8.973 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.409 12.606 9.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 47.729 11.222 10.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 47.031 12.673 10.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 46.782 11.236 9.517 1.00 0.00 H new ATOM 701 N SER A 48 50.625 12.141 4.043 1.00 0.00 N ATOM 702 CA SER A 48 51.314 10.863 3.672 1.00 0.00 C ATOM 703 C SER A 48 51.151 10.565 2.187 1.00 0.00 C ATOM 704 O SER A 48 50.478 11.295 1.484 1.00 0.00 O ATOM 705 CB SER A 48 50.716 9.725 4.522 1.00 0.00 C ATOM 706 OG SER A 48 50.956 10.123 5.865 1.00 0.00 O ATOM 0 H SER A 48 49.676 12.234 3.682 1.00 0.00 H new ATOM 0 HA SER A 48 52.382 10.954 3.869 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.650 9.602 4.328 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.192 8.770 4.299 1.00 0.00 H new ATOM 0 HG SER A 48 50.600 9.445 6.476 1.00 0.00 H new ATOM 712 N LYS A 49 51.793 9.488 1.792 1.00 0.00 N ATOM 713 CA LYS A 49 51.804 8.969 0.381 1.00 0.00 C ATOM 714 C LYS A 49 50.493 9.214 -0.368 1.00 0.00 C ATOM 715 O LYS A 49 50.483 9.404 -1.569 1.00 0.00 O ATOM 716 CB LYS A 49 52.084 7.440 0.385 1.00 0.00 C ATOM 717 CG LYS A 49 50.917 6.578 0.969 1.00 0.00 C ATOM 718 CD LYS A 49 50.593 6.895 2.446 1.00 0.00 C ATOM 719 CE LYS A 49 49.412 6.030 2.910 1.00 0.00 C ATOM 720 NZ LYS A 49 48.200 6.346 2.097 1.00 0.00 N ATOM 0 H LYS A 49 52.343 8.914 2.431 1.00 0.00 H new ATOM 0 HA LYS A 49 52.590 9.518 -0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 49 52.285 7.116 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 49 52.988 7.249 0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 49 50.022 6.737 0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 49 51.176 5.523 0.881 1.00 0.00 H new ATOM 0 HD2 LYS A 49 51.466 6.702 3.070 1.00 0.00 H new ATOM 0 HD3 LYS A 49 50.349 7.952 2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 49 49.662 4.974 2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 49 49.210 6.211 3.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 47.348 6.049 2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 48.158 7.370 1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 48.248 5.839 1.190 1.00 0.00 H new ATOM 734 N ASP A 50 49.432 9.200 0.395 1.00 0.00 N ATOM 735 CA ASP A 50 48.076 9.419 -0.184 1.00 0.00 C ATOM 736 C ASP A 50 47.056 9.690 0.936 1.00 0.00 C ATOM 737 O ASP A 50 46.093 8.966 1.109 1.00 0.00 O ATOM 738 CB ASP A 50 47.690 8.154 -1.010 1.00 0.00 C ATOM 739 CG ASP A 50 46.318 8.351 -1.686 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.250 9.230 -2.530 1.00 0.00 O ATOM 741 OD2 ASP A 50 45.417 7.612 -1.323 1.00 0.00 O ATOM 0 H ASP A 50 49.448 9.045 1.403 1.00 0.00 H new ATOM 0 HA ASP A 50 48.077 10.291 -0.838 1.00 0.00 H new ATOM 0 HB2 ASP A 50 48.451 7.960 -1.766 1.00 0.00 H new ATOM 0 HB3 ASP A 50 47.659 7.281 -0.358 1.00 0.00 H new ATOM 746 N SER A 51 47.306 10.739 1.678 1.00 0.00 N ATOM 747 CA SER A 51 46.390 11.119 2.798 1.00 0.00 C ATOM 748 C SER A 51 45.220 11.913 2.169 1.00 0.00 C ATOM 749 O SER A 51 44.888 11.696 1.018 1.00 0.00 O ATOM 750 CB SER A 51 47.227 11.950 3.790 1.00 0.00 C ATOM 751 OG SER A 51 46.378 12.204 4.900 1.00 0.00 O ATOM 0 H SER A 51 48.111 11.353 1.556 1.00 0.00 H new ATOM 0 HA SER A 51 45.967 10.273 3.340 1.00 0.00 H new ATOM 0 HB2 SER A 51 48.120 11.407 4.098 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.562 12.881 3.334 1.00 0.00 H new ATOM 0 HG SER A 51 46.589 11.578 5.623 1.00 0.00 H new ATOM 757 N SER A 52 44.628 12.804 2.924 1.00 0.00 N ATOM 758 CA SER A 52 43.487 13.634 2.422 1.00 0.00 C ATOM 759 C SER A 52 43.725 15.117 2.729 1.00 0.00 C ATOM 760 O SER A 52 43.276 15.967 1.989 1.00 0.00 O ATOM 761 CB SER A 52 42.189 13.157 3.099 1.00 0.00 C ATOM 762 OG SER A 52 42.411 13.329 4.492 1.00 0.00 O ATOM 0 H SER A 52 44.893 12.996 3.890 1.00 0.00 H new ATOM 0 HA SER A 52 43.405 13.519 1.341 1.00 0.00 H new ATOM 0 HB2 SER A 52 41.332 13.740 2.762 1.00 0.00 H new ATOM 0 HB3 SER A 52 41.980 12.114 2.859 1.00 0.00 H new ATOM 0 HG SER A 52 41.615 13.043 4.988 1.00 0.00 H new ATOM 768 N GLU A 53 44.424 15.371 3.808 1.00 0.00 N ATOM 769 CA GLU A 53 44.740 16.772 4.241 1.00 0.00 C ATOM 770 C GLU A 53 46.246 17.002 4.093 1.00 0.00 C ATOM 771 O GLU A 53 47.039 16.087 4.218 1.00 0.00 O ATOM 772 CB GLU A 53 44.307 16.943 5.708 1.00 0.00 C ATOM 773 CG GLU A 53 44.564 18.395 6.173 1.00 0.00 C ATOM 774 CD GLU A 53 44.107 18.547 7.631 1.00 0.00 C ATOM 775 OE1 GLU A 53 42.926 18.805 7.806 1.00 0.00 O ATOM 776 OE2 GLU A 53 44.963 18.396 8.488 1.00 0.00 O ATOM 0 H GLU A 53 44.799 14.649 4.423 1.00 0.00 H new ATOM 0 HA GLU A 53 44.208 17.499 3.627 1.00 0.00 H new ATOM 0 HB2 GLU A 53 43.249 16.701 5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 53 44.858 16.247 6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 53 45.623 18.636 6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 53 44.024 19.095 5.535 1.00 0.00 H new ATOM 783 N CYS A 54 46.571 18.240 3.831 1.00 0.00 N ATOM 784 CA CYS A 54 47.989 18.657 3.650 1.00 0.00 C ATOM 785 C CYS A 54 48.435 19.486 4.862 1.00 0.00 C ATOM 786 O CYS A 54 47.665 20.231 5.438 1.00 0.00 O ATOM 787 CB CYS A 54 48.079 19.482 2.376 1.00 0.00 C ATOM 788 SG CYS A 54 47.450 18.739 0.852 1.00 0.00 S ATOM 0 H CYS A 54 45.894 18.997 3.733 1.00 0.00 H new ATOM 0 HA CYS A 54 48.642 17.788 3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.541 20.416 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 54 49.126 19.741 2.217 1.00 0.00 H new ATOM 793 N VAL A 55 49.684 19.311 5.194 1.00 0.00 N ATOM 794 CA VAL A 55 50.337 20.013 6.340 1.00 0.00 C ATOM 795 C VAL A 55 51.703 20.512 5.886 1.00 0.00 C ATOM 796 O VAL A 55 52.351 19.852 5.102 1.00 0.00 O ATOM 797 CB VAL A 55 50.510 19.030 7.533 1.00 0.00 C ATOM 798 CG1 VAL A 55 49.121 18.654 8.099 1.00 0.00 C ATOM 799 CG2 VAL A 55 51.192 17.719 7.063 1.00 0.00 C ATOM 0 H VAL A 55 50.309 18.679 4.693 1.00 0.00 H new ATOM 0 HA VAL A 55 49.719 20.851 6.663 1.00 0.00 H new ATOM 0 HB VAL A 55 51.122 19.521 8.290 1.00 0.00 H new ATOM 0 HG11 VAL A 55 49.243 17.965 8.935 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.612 19.555 8.442 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.527 18.177 7.319 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.305 17.043 7.911 1.00 0.00 H new ATOM 0 HG22 VAL A 55 50.578 17.243 6.299 1.00 0.00 H new ATOM 0 HG23 VAL A 55 52.174 17.948 6.648 1.00 0.00 H new ATOM 809 N HIS A 56 52.110 21.651 6.381 1.00 0.00 N ATOM 810 CA HIS A 56 53.443 22.207 5.987 1.00 0.00 C ATOM 811 C HIS A 56 54.575 21.228 6.345 1.00 0.00 C ATOM 812 O HIS A 56 54.402 20.393 7.210 1.00 0.00 O ATOM 813 CB HIS A 56 53.661 23.535 6.715 1.00 0.00 C ATOM 814 CG HIS A 56 52.613 24.552 6.248 1.00 0.00 C ATOM 815 ND1 HIS A 56 51.284 24.724 6.596 1.00 0.00 N flip ATOM 816 CD2 HIS A 56 52.836 25.486 5.383 1.00 0.00 C flip ATOM 817 CE1 HIS A 56 50.768 25.740 5.934 1.00 0.00 C flip ATOM 818 NE2 HIS A 56 51.759 26.179 5.198 1.00 0.00 N flip ATOM 0 H HIS A 56 51.580 22.221 7.040 1.00 0.00 H new ATOM 0 HA HIS A 56 53.457 22.362 4.908 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.586 23.388 7.792 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.664 23.912 6.514 1.00 0.00 H new ATOM 0 HD2 HIS A 56 53.780 25.662 4.889 1.00 0.00 H new ATOM 0 HE1 HIS A 56 49.760 26.123 5.986 1.00 0.00 H new ATOM 0 HE2 HIS A 56 51.690 26.970 4.558 1.00 0.00 H new ATOM 826 N PRO A 57 55.699 21.352 5.673 1.00 0.00 N ATOM 827 CA PRO A 57 56.903 20.567 6.010 1.00 0.00 C ATOM 828 C PRO A 57 57.335 20.797 7.468 1.00 0.00 C ATOM 829 O PRO A 57 57.898 19.918 8.090 1.00 0.00 O ATOM 830 CB PRO A 57 57.964 21.094 5.018 1.00 0.00 C ATOM 831 CG PRO A 57 57.438 22.396 4.539 1.00 0.00 C ATOM 832 CD PRO A 57 55.955 22.243 4.524 1.00 0.00 C ATOM 0 HA PRO A 57 56.743 19.492 5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.932 21.216 5.505 1.00 0.00 H new ATOM 0 HB3 PRO A 57 58.108 20.399 4.190 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.742 23.209 5.198 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.819 22.632 3.545 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.450 23.202 4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.604 21.806 3.589 1.00 0.00 H new ATOM 840 N SER A 58 57.041 21.983 7.938 1.00 0.00 N ATOM 841 CA SER A 58 57.384 22.389 9.337 1.00 0.00 C ATOM 842 C SER A 58 56.432 21.758 10.371 1.00 0.00 C ATOM 843 O SER A 58 56.749 21.702 11.544 1.00 0.00 O ATOM 844 CB SER A 58 57.312 23.924 9.425 1.00 0.00 C ATOM 845 OG SER A 58 55.970 24.245 9.079 1.00 0.00 O ATOM 0 H SER A 58 56.566 22.705 7.397 1.00 0.00 H new ATOM 0 HA SER A 58 58.388 22.034 9.569 1.00 0.00 H new ATOM 0 HB2 SER A 58 57.557 24.275 10.428 1.00 0.00 H new ATOM 0 HB3 SER A 58 58.020 24.393 8.742 1.00 0.00 H new ATOM 0 HG SER A 58 55.846 25.216 9.115 1.00 0.00 H new ATOM 851 N LYS A 59 55.299 21.303 9.898 1.00 0.00 N ATOM 852 CA LYS A 59 54.276 20.665 10.787 1.00 0.00 C ATOM 853 C LYS A 59 54.427 19.155 10.760 1.00 0.00 C ATOM 854 O LYS A 59 54.243 18.496 11.766 1.00 0.00 O ATOM 855 CB LYS A 59 52.877 21.028 10.304 1.00 0.00 C ATOM 856 CG LYS A 59 52.643 22.531 10.461 1.00 0.00 C ATOM 857 CD LYS A 59 51.242 22.837 9.922 1.00 0.00 C ATOM 858 CE LYS A 59 50.924 24.334 10.122 1.00 0.00 C ATOM 859 NZ LYS A 59 51.931 25.186 9.428 1.00 0.00 N ATOM 0 H LYS A 59 55.034 21.347 8.914 1.00 0.00 H new ATOM 0 HA LYS A 59 54.425 21.027 11.804 1.00 0.00 H new ATOM 0 HB2 LYS A 59 52.758 20.740 9.259 1.00 0.00 H new ATOM 0 HB3 LYS A 59 52.131 20.474 10.874 1.00 0.00 H new ATOM 0 HG2 LYS A 59 52.724 22.824 11.508 1.00 0.00 H new ATOM 0 HG3 LYS A 59 53.397 23.096 9.913 1.00 0.00 H new ATOM 0 HD2 LYS A 59 51.185 22.581 8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 59 50.502 22.226 10.438 1.00 0.00 H new ATOM 0 HE2 LYS A 59 49.928 24.553 9.737 1.00 0.00 H new ATOM 0 HE3 LYS A 59 50.913 24.569 11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 51.963 26.123 9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 52.868 24.739 9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 51.666 25.292 8.428 1.00 0.00 H new ATOM 873 N CYS A 60 54.760 18.667 9.594 1.00 0.00 N ATOM 874 CA CYS A 60 54.950 17.203 9.402 1.00 0.00 C ATOM 875 C CYS A 60 55.838 16.577 10.500 1.00 0.00 C ATOM 876 O CYS A 60 56.878 17.162 10.760 1.00 0.00 O ATOM 877 CB CYS A 60 55.590 16.965 8.033 1.00 0.00 C ATOM 878 SG CYS A 60 54.659 17.210 6.504 1.00 0.00 S ATOM 879 OXT CYS A 60 55.423 15.552 11.016 1.00 0.00 O ATOM 0 H CYS A 60 54.910 19.230 8.757 1.00 0.00 H new ATOM 0 HA CYS A 60 53.972 16.726 9.464 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.468 17.609 7.977 1.00 0.00 H new ATOM 0 HB3 CYS A 60 55.949 15.936 8.025 1.00 0.00 H new