USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 279 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 25 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.096 USER MOD Single : A 5 THR OG1 : rot -86:sc= 0.216 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0201 X(o=-0.02,f=-0.23) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -0.0764 (180deg=-0.383) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0.82 (180deg=0.74) USER MOD Single : A 20 THR OG1 : rot 101:sc= 0.772 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0832 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 110:sc= -2.04 USER MOD Single : A 30 HIS : no HE2:sc= -0.752 K(o=-0.75,f=-6.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -42:sc= 0.972 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.485 7.088 -0.483 1.00 0.00 N ATOM 43 CA CYS A 4 11.257 6.873 -1.239 1.00 0.00 C ATOM 44 C CYS A 4 11.103 5.405 -1.621 1.00 0.00 C ATOM 45 O CYS A 4 11.862 4.882 -2.436 1.00 0.00 O ATOM 46 CB CYS A 4 11.249 7.744 -2.497 1.00 0.00 C ATOM 47 SG CYS A 4 10.872 9.499 -2.185 1.00 0.00 S ATOM 0 HA CYS A 4 10.416 7.154 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.223 7.673 -2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.515 7.345 -3.197 1.00 0.00 H new ATOM 52 N THR A 5 10.114 4.745 -1.027 1.00 0.00 N ATOM 53 CA THR A 5 9.860 3.336 -1.305 1.00 0.00 C ATOM 54 C THR A 5 8.848 3.179 -2.435 1.00 0.00 C ATOM 55 O THR A 5 7.847 3.893 -2.489 1.00 0.00 O ATOM 56 CB THR A 5 9.352 2.630 -0.047 1.00 0.00 C ATOM 57 OG1 THR A 5 8.899 1.323 -0.354 1.00 0.00 O ATOM 58 CG2 THR A 5 8.215 3.362 0.633 1.00 0.00 C ATOM 0 H THR A 5 9.476 5.163 -0.350 1.00 0.00 H new ATOM 0 HA THR A 5 10.799 2.877 -1.616 1.00 0.00 H new ATOM 0 HB THR A 5 10.203 2.604 0.633 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.964 1.361 -0.645 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.903 2.807 1.518 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.548 4.357 0.927 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.375 3.449 -0.056 1.00 0.00 H new ATOM 66 N THR A 6 9.115 2.238 -3.335 1.00 0.00 N ATOM 67 CA THR A 6 8.227 1.986 -4.464 1.00 0.00 C ATOM 68 C THR A 6 7.251 0.858 -4.147 1.00 0.00 C ATOM 69 O THR A 6 7.511 0.024 -3.279 1.00 0.00 O ATOM 70 CB THR A 6 9.040 1.637 -5.711 1.00 0.00 C ATOM 71 OG1 THR A 6 10.349 2.173 -5.623 1.00 0.00 O ATOM 72 CG2 THR A 6 8.420 2.149 -6.993 1.00 0.00 C ATOM 0 H THR A 6 9.939 1.638 -3.304 1.00 0.00 H new ATOM 0 HA THR A 6 7.655 2.894 -4.654 1.00 0.00 H new ATOM 0 HB THR A 6 9.061 0.548 -5.746 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.854 1.937 -6.429 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.047 1.867 -7.839 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.428 1.714 -7.116 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.337 3.235 -6.949 1.00 0.00 H new ATOM 80 N GLY A 7 6.126 0.838 -4.854 1.00 0.00 N ATOM 81 CA GLY A 7 5.129 -0.192 -4.633 1.00 0.00 C ATOM 82 C GLY A 7 3.735 0.252 -5.037 1.00 0.00 C ATOM 83 O GLY A 7 3.560 1.352 -5.562 1.00 0.00 O ATOM 0 H GLY A 7 5.887 1.517 -5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.401 -1.083 -5.198 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.127 -0.471 -3.579 1.00 0.00 H new ATOM 87 N PRO A 8 2.714 -0.590 -4.803 1.00 0.00 N ATOM 88 CA PRO A 8 1.327 -0.266 -5.152 1.00 0.00 C ATOM 89 C PRO A 8 0.733 0.806 -4.243 1.00 0.00 C ATOM 90 O PRO A 8 -0.182 1.529 -4.637 1.00 0.00 O ATOM 91 CB PRO A 8 0.595 -1.595 -4.959 1.00 0.00 C ATOM 92 CG PRO A 8 1.402 -2.327 -3.944 1.00 0.00 C ATOM 93 CD PRO A 8 2.832 -1.923 -4.181 1.00 0.00 C ATOM 0 HA PRO A 8 1.245 0.141 -6.160 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.427 -1.438 -4.614 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.534 -2.153 -5.893 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.086 -2.068 -2.934 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.278 -3.405 -4.050 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.397 -1.883 -3.250 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.345 -2.628 -4.836 1.00 0.00 H new ATOM 101 N CYS A 9 1.258 0.902 -3.026 1.00 0.00 N ATOM 102 CA CYS A 9 0.777 1.886 -2.063 1.00 0.00 C ATOM 103 C CYS A 9 1.647 3.140 -2.081 1.00 0.00 C ATOM 104 O CYS A 9 1.959 3.707 -1.034 1.00 0.00 O ATOM 105 CB CYS A 9 0.753 1.283 -0.656 1.00 0.00 C ATOM 106 SG CYS A 9 -0.818 1.533 0.233 1.00 0.00 S ATOM 0 H CYS A 9 2.016 0.311 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.237 2.169 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.952 0.214 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.563 1.720 -0.071 1.00 0.00 H new ATOM 111 N CYS A 10 2.035 3.567 -3.278 1.00 0.00 N ATOM 112 CA CYS A 10 2.868 4.754 -3.434 1.00 0.00 C ATOM 113 C CYS A 10 3.109 5.059 -4.909 1.00 0.00 C ATOM 114 O CYS A 10 3.457 4.171 -5.687 1.00 0.00 O ATOM 115 CB CYS A 10 4.206 4.564 -2.715 1.00 0.00 C ATOM 116 SG CYS A 10 4.982 2.941 -3.002 1.00 0.00 S ATOM 0 H CYS A 10 1.786 3.109 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 10 2.341 5.598 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.894 5.346 -3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.053 4.697 -1.644 1.00 0.00 H new ATOM 121 N ARG A 11 2.918 6.319 -5.286 1.00 0.00 N ATOM 122 CA ARG A 11 3.112 6.739 -6.669 1.00 0.00 C ATOM 123 C ARG A 11 4.586 6.657 -7.063 1.00 0.00 C ATOM 124 O ARG A 11 5.010 5.702 -7.713 1.00 0.00 O ATOM 125 CB ARG A 11 2.586 8.164 -6.869 1.00 0.00 C ATOM 126 CG ARG A 11 2.816 8.709 -8.270 1.00 0.00 C ATOM 127 CD ARG A 11 2.559 10.206 -8.334 1.00 0.00 C ATOM 128 NE ARG A 11 3.393 10.946 -7.390 1.00 0.00 N ATOM 129 CZ ARG A 11 3.304 12.259 -7.193 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.419 12.980 -7.870 1.00 0.00 N ATOM 131 NH2 ARG A 11 4.101 12.853 -6.315 1.00 0.00 N ATOM 0 H ARG A 11 2.629 7.066 -4.654 1.00 0.00 H new ATOM 0 HA ARG A 11 2.550 6.062 -7.313 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.518 8.181 -6.653 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.068 8.824 -6.148 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.840 8.501 -8.579 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.160 8.196 -8.974 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.752 10.564 -9.345 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.508 10.403 -8.121 1.00 0.00 H new ATOM 0 HE ARG A 11 4.084 10.425 -6.850 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.803 12.528 -8.545 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.355 13.986 -7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.782 12.303 -5.791 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.033 13.859 -6.164 1.00 0.00 H new ATOM 145 N GLN A 12 5.361 7.664 -6.669 1.00 0.00 N ATOM 146 CA GLN A 12 6.785 7.699 -6.988 1.00 0.00 C ATOM 147 C GLN A 12 7.620 8.143 -5.787 1.00 0.00 C ATOM 148 O GLN A 12 8.824 8.369 -5.911 1.00 0.00 O ATOM 149 CB GLN A 12 7.036 8.640 -8.166 1.00 0.00 C ATOM 150 CG GLN A 12 8.242 8.255 -9.007 1.00 0.00 C ATOM 151 CD GLN A 12 8.883 9.449 -9.687 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.163 10.465 -9.050 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.120 9.332 -10.988 1.00 0.00 N ATOM 0 H GLN A 12 5.028 8.464 -6.130 1.00 0.00 H new ATOM 0 HA GLN A 12 7.089 6.687 -7.256 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.151 8.657 -8.802 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.176 9.653 -7.788 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.980 7.763 -8.374 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.937 7.531 -9.763 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.872 8.472 -11.476 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.550 10.103 -11.499 1.00 0.00 H new ATOM 162 N CYS A 13 6.981 8.267 -4.626 1.00 0.00 N ATOM 163 CA CYS A 13 7.678 8.685 -3.414 1.00 0.00 C ATOM 164 C CYS A 13 6.743 8.648 -2.209 1.00 0.00 C ATOM 165 O CYS A 13 7.099 8.129 -1.151 1.00 0.00 O ATOM 166 CB CYS A 13 8.250 10.094 -3.590 1.00 0.00 C ATOM 167 SG CYS A 13 10.041 10.132 -3.925 1.00 0.00 S ATOM 0 H CYS A 13 5.985 8.085 -4.500 1.00 0.00 H new ATOM 0 HA CYS A 13 8.497 7.988 -3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.727 10.587 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.047 10.672 -2.689 1.00 0.00 H new ATOM 172 N LYS A 14 5.547 9.202 -2.376 1.00 0.00 N ATOM 173 CA LYS A 14 4.562 9.233 -1.302 1.00 0.00 C ATOM 174 C LYS A 14 3.739 7.950 -1.283 1.00 0.00 C ATOM 175 O LYS A 14 3.684 7.222 -2.273 1.00 0.00 O ATOM 176 CB LYS A 14 3.640 10.443 -1.461 1.00 0.00 C ATOM 177 CG LYS A 14 4.372 11.775 -1.424 1.00 0.00 C ATOM 178 CD LYS A 14 3.418 12.940 -1.634 1.00 0.00 C ATOM 179 CE LYS A 14 3.018 13.578 -0.314 1.00 0.00 C ATOM 180 NZ LYS A 14 2.175 12.668 0.510 1.00 0.00 N ATOM 0 H LYS A 14 5.237 9.636 -3.245 1.00 0.00 H new ATOM 0 HA LYS A 14 5.096 9.315 -0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.104 10.359 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.893 10.426 -0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.879 11.886 -0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.142 11.790 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.890 13.687 -2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.527 12.592 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.914 13.848 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.473 14.502 -0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.730 13.208 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.437 12.243 -0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.769 11.916 0.914 1.00 0.00 H new ATOM 194 N LEU A 15 3.099 7.680 -0.149 1.00 0.00 N ATOM 195 CA LEU A 15 2.278 6.484 -0.002 1.00 0.00 C ATOM 196 C LEU A 15 0.816 6.853 0.231 1.00 0.00 C ATOM 197 O LEU A 15 0.514 7.907 0.790 1.00 0.00 O ATOM 198 CB LEU A 15 2.790 5.628 1.158 1.00 0.00 C ATOM 199 CG LEU A 15 3.043 6.388 2.461 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.779 5.492 3.661 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.467 6.923 2.497 1.00 0.00 C ATOM 0 H LEU A 15 3.133 8.273 0.680 1.00 0.00 H new ATOM 0 HA LEU A 15 2.347 5.911 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.067 4.836 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.718 5.145 0.851 1.00 0.00 H new ATOM 0 HG LEU A 15 2.356 7.233 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.964 6.050 4.579 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.742 5.156 3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.441 4.627 3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.630 7.461 3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.170 6.092 2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.623 7.599 1.657 1.00 0.00 H new ATOM 213 N LYS A 16 -0.086 5.979 -0.202 1.00 0.00 N ATOM 214 CA LYS A 16 -1.517 6.213 -0.041 1.00 0.00 C ATOM 215 C LYS A 16 -1.879 6.388 1.432 1.00 0.00 C ATOM 216 O LYS A 16 -1.143 5.951 2.317 1.00 0.00 O ATOM 217 CB LYS A 16 -2.315 5.054 -0.640 1.00 0.00 C ATOM 218 CG LYS A 16 -1.945 4.741 -2.081 1.00 0.00 C ATOM 219 CD LYS A 16 -3.127 4.169 -2.847 1.00 0.00 C ATOM 220 CE LYS A 16 -2.931 4.295 -4.349 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.318 3.071 -4.935 1.00 0.00 N ATOM 0 H LYS A 16 0.148 5.102 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.771 7.132 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.158 4.163 -0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.378 5.291 -0.590 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.595 5.648 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.119 4.030 -2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.260 3.120 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.039 4.689 -2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.893 4.483 -4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.297 5.156 -4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.108 3.235 -5.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.437 2.848 -4.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.980 2.274 -4.845 1.00 0.00 H new ATOM 235 N PRO A 17 -3.024 7.034 1.715 1.00 0.00 N ATOM 236 CA PRO A 17 -3.481 7.265 3.089 1.00 0.00 C ATOM 237 C PRO A 17 -3.506 5.984 3.915 1.00 0.00 C ATOM 238 O PRO A 17 -3.832 4.911 3.406 1.00 0.00 O ATOM 239 CB PRO A 17 -4.899 7.811 2.905 1.00 0.00 C ATOM 240 CG PRO A 17 -4.897 8.423 1.548 1.00 0.00 C ATOM 241 CD PRO A 17 -3.960 7.588 0.719 1.00 0.00 C ATOM 0 HA PRO A 17 -2.817 7.939 3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.642 7.017 2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.142 8.548 3.671 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.899 8.426 1.120 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.564 9.460 1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.490 6.800 0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.442 8.188 -0.029 1.00 0.00 H new ATOM 249 N ALA A 18 -3.161 6.103 5.193 1.00 0.00 N ATOM 250 CA ALA A 18 -3.144 4.954 6.090 1.00 0.00 C ATOM 251 C ALA A 18 -4.526 4.320 6.196 1.00 0.00 C ATOM 252 O ALA A 18 -5.474 4.948 6.669 1.00 0.00 O ATOM 253 CB ALA A 18 -2.644 5.368 7.466 1.00 0.00 C ATOM 0 H ALA A 18 -2.890 6.984 5.630 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.463 4.210 5.676 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.636 4.501 8.126 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.634 5.768 7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.303 6.132 7.878 1.00 0.00 H new ATOM 259 N GLY A 19 -4.635 3.072 5.752 1.00 0.00 N ATOM 260 CA GLY A 19 -5.905 2.374 5.805 1.00 0.00 C ATOM 261 C GLY A 19 -6.625 2.376 4.471 1.00 0.00 C ATOM 262 O GLY A 19 -7.854 2.309 4.421 1.00 0.00 O ATOM 0 H GLY A 19 -3.866 2.532 5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.737 1.345 6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.541 2.840 6.558 1.00 0.00 H new ATOM 266 N THR A 20 -5.860 2.454 3.387 1.00 0.00 N ATOM 267 CA THR A 20 -6.432 2.465 2.046 1.00 0.00 C ATOM 268 C THR A 20 -6.126 1.163 1.314 1.00 0.00 C ATOM 269 O THR A 20 -5.262 0.393 1.732 1.00 0.00 O ATOM 270 CB THR A 20 -5.890 3.652 1.248 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.909 4.833 2.030 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.671 3.928 -0.019 1.00 0.00 C ATOM 0 H THR A 20 -4.842 2.511 3.411 1.00 0.00 H new ATOM 0 HA THR A 20 -7.514 2.563 2.140 1.00 0.00 H new ATOM 0 HB THR A 20 -4.872 3.375 0.975 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.010 5.010 2.377 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.234 4.782 -0.537 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.634 3.053 -0.667 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.708 4.149 0.234 1.00 0.00 H new ATOM 280 N THR A 21 -6.840 0.924 0.219 1.00 0.00 N ATOM 281 CA THR A 21 -6.644 -0.286 -0.572 1.00 0.00 C ATOM 282 C THR A 21 -5.510 -0.102 -1.575 1.00 0.00 C ATOM 283 O THR A 21 -5.246 1.010 -2.032 1.00 0.00 O ATOM 284 CB THR A 21 -7.936 -0.660 -1.304 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.856 0.417 -1.285 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.631 -1.867 -0.710 1.00 0.00 C ATOM 0 H THR A 21 -7.559 1.552 -0.141 1.00 0.00 H new ATOM 0 HA THR A 21 -6.375 -1.095 0.108 1.00 0.00 H new ATOM 0 HB THR A 21 -7.631 -0.899 -2.323 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.673 0.157 -1.759 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.539 -2.079 -1.275 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.966 -2.729 -0.756 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.889 -1.663 0.329 1.00 0.00 H new ATOM 294 N CYS A 22 -4.842 -1.200 -1.912 1.00 0.00 N ATOM 295 CA CYS A 22 -3.736 -1.161 -2.861 1.00 0.00 C ATOM 296 C CYS A 22 -3.717 -2.415 -3.730 1.00 0.00 C ATOM 297 O CYS A 22 -3.582 -2.334 -4.951 1.00 0.00 O ATOM 298 CB CYS A 22 -2.404 -1.019 -2.121 1.00 0.00 C ATOM 299 SG CYS A 22 -2.236 -2.116 -0.675 1.00 0.00 S ATOM 0 H CYS A 22 -5.047 -2.128 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.878 -0.295 -3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.590 -1.225 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.290 0.015 -1.795 1.00 0.00 H new ATOM 304 N TRP A 23 -3.854 -3.573 -3.092 1.00 0.00 N ATOM 305 CA TRP A 23 -3.853 -4.844 -3.807 1.00 0.00 C ATOM 306 C TRP A 23 -5.182 -5.067 -4.522 1.00 0.00 C ATOM 307 O TRP A 23 -6.182 -4.419 -4.212 1.00 0.00 O ATOM 308 CB TRP A 23 -3.580 -5.997 -2.840 1.00 0.00 C ATOM 309 CG TRP A 23 -2.702 -7.064 -3.420 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.507 -6.886 -4.055 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.952 -8.474 -3.420 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.998 -8.100 -4.449 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.866 -9.090 -4.071 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.988 -9.276 -2.931 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.788 -10.469 -4.245 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.909 -10.645 -3.105 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.816 -11.230 -3.757 1.00 0.00 C ATOM 0 H TRP A 23 -3.967 -3.657 -2.082 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.060 -4.811 -4.555 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.112 -5.602 -1.938 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.529 -6.441 -2.539 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.031 -5.931 -4.223 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.117 -8.241 -4.943 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.834 -8.834 -2.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.946 -10.922 -4.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.704 -11.274 -2.732 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.784 -12.303 -3.877 1.00 0.00 H new ATOM 328 N LYS A 24 -5.186 -5.988 -5.480 1.00 0.00 N ATOM 329 CA LYS A 24 -6.392 -6.298 -6.238 1.00 0.00 C ATOM 330 C LYS A 24 -6.141 -7.440 -7.217 1.00 0.00 C ATOM 331 O LYS A 24 -5.624 -7.228 -8.315 1.00 0.00 O ATOM 332 CB LYS A 24 -6.876 -5.059 -6.995 1.00 0.00 C ATOM 333 CG LYS A 24 -8.390 -4.940 -7.061 1.00 0.00 C ATOM 334 CD LYS A 24 -8.922 -4.002 -5.990 1.00 0.00 C ATOM 335 CE LYS A 24 -9.204 -2.618 -6.551 1.00 0.00 C ATOM 336 NZ LYS A 24 -9.694 -1.682 -5.502 1.00 0.00 N ATOM 0 H LYS A 24 -4.367 -6.533 -5.750 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.163 -6.610 -5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.470 -4.168 -6.515 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.477 -5.084 -8.009 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.685 -4.575 -8.045 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.839 -5.926 -6.939 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.836 -4.416 -5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.198 -3.926 -5.179 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.296 -2.216 -7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.946 -2.693 -7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.874 -0.749 -5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.575 -2.052 -5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.975 -1.590 -4.756 1.00 0.00 H new ATOM 350 N THR A 25 -6.509 -8.651 -6.813 1.00 0.00 N ATOM 351 CA THR A 25 -6.323 -9.827 -7.655 1.00 0.00 C ATOM 352 C THR A 25 -7.214 -10.975 -7.192 1.00 0.00 C ATOM 353 O THR A 25 -7.355 -11.221 -5.994 1.00 0.00 O ATOM 354 CB THR A 25 -4.858 -10.265 -7.640 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.690 -11.481 -8.347 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.309 -10.466 -6.244 1.00 0.00 C ATOM 0 H THR A 25 -6.938 -8.844 -5.908 1.00 0.00 H new ATOM 0 HA THR A 25 -6.605 -9.561 -8.674 1.00 0.00 H new ATOM 0 HB THR A 25 -4.309 -9.453 -8.116 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.746 -11.743 -8.327 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.266 -10.776 -6.304 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.378 -9.531 -5.688 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.887 -11.236 -5.733 1.00 0.00 H new ATOM 364 N SER A 26 -7.813 -11.676 -8.149 1.00 0.00 N ATOM 365 CA SER A 26 -8.690 -12.799 -7.840 1.00 0.00 C ATOM 366 C SER A 26 -9.871 -12.350 -6.985 1.00 0.00 C ATOM 367 O SER A 26 -10.396 -13.121 -6.181 1.00 0.00 O ATOM 368 CB SER A 26 -7.910 -13.898 -7.115 1.00 0.00 C ATOM 369 OG SER A 26 -6.523 -13.803 -7.388 1.00 0.00 O ATOM 0 H SER A 26 -7.707 -11.486 -9.145 1.00 0.00 H new ATOM 0 HA SER A 26 -9.075 -13.195 -8.780 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.079 -13.820 -6.041 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.279 -14.876 -7.425 1.00 0.00 H new ATOM 0 HG SER A 26 -6.046 -14.515 -6.912 1.00 0.00 H new ATOM 375 N VAL A 27 -10.284 -11.098 -7.163 1.00 0.00 N ATOM 376 CA VAL A 27 -11.402 -10.544 -6.408 1.00 0.00 C ATOM 377 C VAL A 27 -11.025 -10.342 -4.945 1.00 0.00 C ATOM 378 O VAL A 27 -11.871 -10.433 -4.056 1.00 0.00 O ATOM 379 CB VAL A 27 -12.647 -11.450 -6.485 1.00 0.00 C ATOM 380 CG1 VAL A 27 -13.865 -10.734 -5.922 1.00 0.00 C ATOM 381 CG2 VAL A 27 -12.896 -11.894 -7.918 1.00 0.00 C ATOM 0 H VAL A 27 -9.860 -10.448 -7.825 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.640 -9.581 -6.860 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.465 -12.338 -5.880 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -14.734 -11.389 -5.985 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.683 -10.472 -4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.052 -9.827 -6.497 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -13.779 -12.533 -7.953 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.056 -11.019 -8.547 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.032 -12.449 -8.282 1.00 0.00 H new ATOM 391 N SER A 28 -9.747 -10.068 -4.704 1.00 0.00 N ATOM 392 CA SER A 28 -9.254 -9.854 -3.349 1.00 0.00 C ATOM 393 C SER A 28 -8.279 -8.682 -3.304 1.00 0.00 C ATOM 394 O SER A 28 -7.522 -8.454 -4.248 1.00 0.00 O ATOM 395 CB SER A 28 -8.573 -11.119 -2.826 1.00 0.00 C ATOM 396 OG SER A 28 -8.674 -11.208 -1.415 1.00 0.00 O ATOM 0 H SER A 28 -9.034 -9.989 -5.430 1.00 0.00 H new ATOM 0 HA SER A 28 -10.107 -9.619 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.030 -11.997 -3.282 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.523 -11.118 -3.119 1.00 0.00 H new ATOM 0 HG SER A 28 -8.232 -12.027 -1.106 1.00 0.00 H new ATOM 402 N SER A 29 -8.302 -7.941 -2.201 1.00 0.00 N ATOM 403 CA SER A 29 -7.420 -6.792 -2.032 1.00 0.00 C ATOM 404 C SER A 29 -6.941 -6.681 -0.588 1.00 0.00 C ATOM 405 O SER A 29 -7.403 -7.413 0.287 1.00 0.00 O ATOM 406 CB SER A 29 -8.139 -5.506 -2.444 1.00 0.00 C ATOM 407 OG SER A 29 -8.623 -5.595 -3.773 1.00 0.00 O ATOM 0 H SER A 29 -8.922 -8.116 -1.410 1.00 0.00 H new ATOM 0 HA SER A 29 -6.551 -6.935 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.969 -5.316 -1.763 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.456 -4.661 -2.358 1.00 0.00 H new ATOM 0 HG SER A 29 -9.601 -5.649 -3.762 1.00 0.00 H new ATOM 413 N HIS A 30 -6.013 -5.761 -0.347 1.00 0.00 N ATOM 414 CA HIS A 30 -5.472 -5.553 0.991 1.00 0.00 C ATOM 415 C HIS A 30 -5.547 -4.082 1.386 1.00 0.00 C ATOM 416 O HIS A 30 -5.915 -3.230 0.577 1.00 0.00 O ATOM 417 CB HIS A 30 -4.023 -6.038 1.058 1.00 0.00 C ATOM 418 CG HIS A 30 -3.893 -7.528 1.121 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.135 -8.179 2.073 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.430 -8.499 0.344 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.211 -9.483 1.877 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.991 -9.703 0.835 1.00 0.00 N ATOM 0 H HIS A 30 -5.620 -5.148 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.074 -6.130 1.693 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.485 -5.671 0.184 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.543 -5.602 1.934 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.600 -7.724 2.813 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.082 -8.353 -0.504 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.719 -10.241 2.469 1.00 0.00 H new ATOM 431 N TYR A 31 -5.197 -3.791 2.635 1.00 0.00 N ATOM 432 CA TYR A 31 -5.225 -2.422 3.138 1.00 0.00 C ATOM 433 C TYR A 31 -3.873 -2.031 3.726 1.00 0.00 C ATOM 434 O TYR A 31 -3.201 -2.845 4.359 1.00 0.00 O ATOM 435 CB TYR A 31 -6.318 -2.268 4.196 1.00 0.00 C ATOM 436 CG TYR A 31 -7.658 -1.855 3.629 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.285 -2.619 2.653 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.294 -0.701 4.070 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.510 -2.244 2.132 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.518 -0.321 3.554 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.122 -1.095 2.586 1.00 0.00 C ATOM 442 OH TYR A 31 -11.341 -0.719 2.070 1.00 0.00 O ATOM 0 H TYR A 31 -4.891 -4.485 3.317 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.443 -1.758 2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.434 -3.213 4.727 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.000 -1.527 4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.809 -3.520 2.295 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.824 -0.092 4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.985 -2.848 1.373 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.000 0.579 3.907 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.635 0.113 2.497 1.00 0.00 H new ATOM 452 N CYS A 32 -3.481 -0.779 3.514 1.00 0.00 N ATOM 453 CA CYS A 32 -2.210 -0.279 4.024 1.00 0.00 C ATOM 454 C CYS A 32 -2.388 0.359 5.397 1.00 0.00 C ATOM 455 O CYS A 32 -3.510 0.633 5.824 1.00 0.00 O ATOM 456 CB CYS A 32 -1.610 0.738 3.051 1.00 0.00 C ATOM 457 SG CYS A 32 -0.874 -0.004 1.558 1.00 0.00 S ATOM 0 H CYS A 32 -4.026 -0.092 2.992 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.529 -1.124 4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.388 1.439 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.846 1.315 3.571 1.00 0.00 H new ATOM 462 N THR A 33 -1.275 0.593 6.084 1.00 0.00 N ATOM 463 CA THR A 33 -1.309 1.201 7.410 1.00 0.00 C ATOM 464 C THR A 33 -0.538 2.518 7.427 1.00 0.00 C ATOM 465 O THR A 33 -0.038 2.941 8.469 1.00 0.00 O ATOM 466 CB THR A 33 -0.724 0.242 8.448 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.838 0.783 9.752 1.00 0.00 O ATOM 468 CG2 THR A 33 0.735 -0.080 8.210 1.00 0.00 C ATOM 0 H THR A 33 -0.339 0.371 5.745 1.00 0.00 H new ATOM 0 HA THR A 33 -2.350 1.407 7.660 1.00 0.00 H new ATOM 0 HB THR A 33 -1.303 -0.677 8.350 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.606 1.735 9.733 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.087 -0.765 8.982 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.850 -0.546 7.231 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.321 0.839 8.245 1.00 0.00 H new ATOM 476 N GLY A 34 -0.444 3.161 6.267 1.00 0.00 N ATOM 477 CA GLY A 34 0.268 4.423 6.173 1.00 0.00 C ATOM 478 C GLY A 34 1.699 4.323 6.664 1.00 0.00 C ATOM 479 O GLY A 34 2.244 5.282 7.209 1.00 0.00 O ATOM 0 H GLY A 34 -0.848 2.831 5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.266 4.761 5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.260 5.178 6.755 1.00 0.00 H new ATOM 483 N ARG A 35 2.309 3.158 6.471 1.00 0.00 N ATOM 484 CA ARG A 35 3.685 2.935 6.899 1.00 0.00 C ATOM 485 C ARG A 35 4.609 2.769 5.699 1.00 0.00 C ATOM 486 O ARG A 35 5.454 3.622 5.427 1.00 0.00 O ATOM 487 CB ARG A 35 3.769 1.699 7.795 1.00 0.00 C ATOM 488 CG ARG A 35 3.433 1.979 9.251 1.00 0.00 C ATOM 489 CD ARG A 35 4.164 1.028 10.184 1.00 0.00 C ATOM 490 NE ARG A 35 4.576 1.684 11.423 1.00 0.00 N ATOM 491 CZ ARG A 35 5.509 1.204 12.242 1.00 0.00 C ATOM 492 NH1 ARG A 35 6.129 0.065 11.957 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.824 1.865 13.348 1.00 0.00 N ATOM 0 H ARG A 35 1.872 2.354 6.021 1.00 0.00 H new ATOM 0 HA ARG A 35 4.008 3.809 7.465 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.089 0.937 7.414 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.776 1.286 7.736 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.700 3.007 9.496 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.358 1.884 9.402 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.517 0.183 10.419 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.042 0.627 9.677 1.00 0.00 H new ATOM 0 HE ARG A 35 4.122 2.562 11.675 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.891 -0.446 11.107 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.843 -0.299 12.588 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.351 2.741 13.571 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.539 1.497 13.976 1.00 0.00 H new ATOM 507 N SER A 36 4.439 1.665 4.986 1.00 0.00 N ATOM 508 CA SER A 36 5.254 1.377 3.811 1.00 0.00 C ATOM 509 C SER A 36 4.382 0.966 2.630 1.00 0.00 C ATOM 510 O SER A 36 3.173 0.780 2.772 1.00 0.00 O ATOM 511 CB SER A 36 6.263 0.271 4.124 1.00 0.00 C ATOM 512 OG SER A 36 7.336 0.766 4.906 1.00 0.00 O ATOM 0 H SER A 36 3.743 0.951 5.200 1.00 0.00 H new ATOM 0 HA SER A 36 5.792 2.286 3.542 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.765 -0.540 4.656 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.649 -0.147 3.194 1.00 0.00 H new ATOM 0 HG SER A 36 7.966 0.039 5.094 1.00 0.00 H new ATOM 518 N CYS A 37 5.003 0.825 1.464 1.00 0.00 N ATOM 519 CA CYS A 37 4.285 0.435 0.256 1.00 0.00 C ATOM 520 C CYS A 37 3.875 -1.032 0.317 1.00 0.00 C ATOM 521 O CYS A 37 2.850 -1.425 -0.240 1.00 0.00 O ATOM 522 CB CYS A 37 5.151 0.684 -0.980 1.00 0.00 C ATOM 523 SG CYS A 37 5.691 2.414 -1.174 1.00 0.00 S ATOM 0 H CYS A 37 6.003 0.975 1.330 1.00 0.00 H new ATOM 0 HA CYS A 37 3.383 1.043 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.031 0.043 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.592 0.387 -1.868 1.00 0.00 H new ATOM 528 N GLU A 38 4.684 -1.839 0.997 1.00 0.00 N ATOM 529 CA GLU A 38 4.405 -3.265 1.131 1.00 0.00 C ATOM 530 C GLU A 38 3.060 -3.495 1.812 1.00 0.00 C ATOM 531 O GLU A 38 2.961 -3.463 3.039 1.00 0.00 O ATOM 532 CB GLU A 38 5.518 -3.950 1.926 1.00 0.00 C ATOM 533 CG GLU A 38 5.773 -5.387 1.500 1.00 0.00 C ATOM 534 CD GLU A 38 6.941 -5.511 0.542 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.884 -6.270 0.850 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.913 -4.850 -0.518 1.00 0.00 O ATOM 0 H GLU A 38 5.537 -1.530 1.463 1.00 0.00 H new ATOM 0 HA GLU A 38 4.363 -3.698 0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.439 -3.378 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.260 -3.934 2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.966 -5.995 2.384 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.876 -5.787 1.027 1.00 0.00 H new ATOM 543 N CYS A 39 2.028 -3.728 1.008 1.00 0.00 N ATOM 544 CA CYS A 39 0.687 -3.965 1.533 1.00 0.00 C ATOM 545 C CYS A 39 0.674 -5.168 2.475 1.00 0.00 C ATOM 546 O CYS A 39 0.829 -6.308 2.037 1.00 0.00 O ATOM 547 CB CYS A 39 -0.296 -4.195 0.384 1.00 0.00 C ATOM 548 SG CYS A 39 -0.347 -2.840 -0.834 1.00 0.00 S ATOM 0 H CYS A 39 2.094 -3.758 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 39 0.382 -3.083 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.030 -5.120 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.295 -4.336 0.797 1.00 0.00 H new ATOM 553 N PRO A 40 0.489 -4.934 3.788 1.00 0.00 N ATOM 554 CA PRO A 40 0.458 -6.012 4.783 1.00 0.00 C ATOM 555 C PRO A 40 -0.530 -7.113 4.413 1.00 0.00 C ATOM 556 O PRO A 40 -1.230 -7.019 3.405 1.00 0.00 O ATOM 557 CB PRO A 40 0.014 -5.303 6.065 1.00 0.00 C ATOM 558 CG PRO A 40 0.429 -3.886 5.877 1.00 0.00 C ATOM 559 CD PRO A 40 0.295 -3.608 4.405 1.00 0.00 C ATOM 0 HA PRO A 40 1.422 -6.512 4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.063 -5.384 6.209 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.487 -5.741 6.944 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.201 -3.214 6.460 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.455 -3.732 6.212 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.682 -3.191 4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.042 -2.892 4.062 1.00 0.00 H new ATOM 567 N SER A 41 -0.581 -8.156 5.235 1.00 0.00 N ATOM 568 CA SER A 41 -1.484 -9.275 4.994 1.00 0.00 C ATOM 569 C SER A 41 -2.744 -9.150 5.845 1.00 0.00 C ATOM 570 O SER A 41 -3.287 -10.149 6.318 1.00 0.00 O ATOM 571 CB SER A 41 -0.780 -10.599 5.296 1.00 0.00 C ATOM 572 OG SER A 41 -0.050 -11.057 4.172 1.00 0.00 O ATOM 0 H SER A 41 -0.008 -8.249 6.073 1.00 0.00 H new ATOM 0 HA SER A 41 -1.774 -9.257 3.943 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.106 -10.471 6.143 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.517 -11.348 5.585 1.00 0.00 H new ATOM 0 HG SER A 41 0.392 -11.904 4.392 1.00 0.00 H new ATOM 578 N TYR A 42 -3.205 -7.918 6.034 1.00 0.00 N ATOM 579 CA TYR A 42 -4.402 -7.662 6.827 1.00 0.00 C ATOM 580 C TYR A 42 -5.513 -7.073 5.961 1.00 0.00 C ATOM 581 O TYR A 42 -5.703 -5.857 5.923 1.00 0.00 O ATOM 582 CB TYR A 42 -4.080 -6.711 7.981 1.00 0.00 C ATOM 583 CG TYR A 42 -3.640 -7.418 9.243 1.00 0.00 C ATOM 584 CD1 TYR A 42 -4.525 -7.618 10.295 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.339 -7.884 9.383 1.00 0.00 C ATOM 586 CE1 TYR A 42 -4.126 -8.263 11.451 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.932 -8.531 10.535 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.829 -8.717 11.565 1.00 0.00 C ATOM 589 OH TYR A 42 -2.429 -9.360 12.714 1.00 0.00 O ATOM 0 H TYR A 42 -2.768 -7.081 5.649 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.749 -8.612 7.234 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.294 -6.024 7.666 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.961 -6.108 8.201 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.542 -7.264 10.208 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.633 -7.738 8.578 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.826 -8.410 12.260 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.917 -8.889 10.627 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.487 -9.617 12.634 1.00 0.00 H new ATOM 599 N PRO A 43 -6.265 -7.931 5.251 1.00 0.00 N ATOM 600 CA PRO A 43 -7.362 -7.489 4.383 1.00 0.00 C ATOM 601 C PRO A 43 -8.344 -6.577 5.110 1.00 0.00 C ATOM 602 O PRO A 43 -9.263 -7.047 5.781 1.00 0.00 O ATOM 603 CB PRO A 43 -8.046 -8.797 3.979 1.00 0.00 C ATOM 604 CG PRO A 43 -6.983 -9.834 4.098 1.00 0.00 C ATOM 605 CD PRO A 43 -6.106 -9.398 5.239 1.00 0.00 C ATOM 0 HA PRO A 43 -7.001 -6.903 3.538 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.891 -9.020 4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.434 -8.743 2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.415 -10.816 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.410 -9.914 3.174 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.422 -9.844 6.182 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.067 -9.688 5.081 1.00 0.00 H new ATOM 613 N GLY A 44 -8.143 -5.271 4.972 1.00 0.00 N ATOM 614 CA GLY A 44 -9.019 -4.313 5.622 1.00 0.00 C ATOM 615 C GLY A 44 -9.031 -4.468 7.130 1.00 0.00 C ATOM 616 O GLY A 44 -9.836 -3.778 7.791 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.237 -5.280 7.650 1.00 0.00 O ATOM 0 H GLY A 44 -7.390 -4.858 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.700 -3.302 5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.032 -4.434 5.239 1.00 0.00 H new