USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 13 CYS SG : rot -148:sc= -9.22! USER MOD Set 1.2: A 16 CYS SG : rot 158:sc= -8.02! USER MOD Set 1.3: A 20 CYS SG : rot -145:sc= -7.65! USER MOD Set 1.4: A 43 CYS SG : rot 147:sc= -8.21! USER MOD Set 2.1: A 8 CYS SG : rot 135:sc= -9.79! USER MOD Set 2.2: A 41 CYS SG : rot 71:sc= -10.7! USER MOD Single : A 7 THR OG1 : rot -66:sc= 0.895 USER MOD Single : A 9 THR OG1 : rot -74:sc= -1.98! USER MOD Single : A 10 TYR OH : rot -178:sc= 0.0192 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 30 ASN : amide:sc= -0.877 K(o=-0.88,f=-4.8!) USER MOD Single : A 34 ASN : amide:sc= -0.0788 K(o=-0.079,f=-5.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 2:sc= -0.0888 USER MOD Single : A 38 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.57) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -0.511 K(o=-0.51,f=-3) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 3.576 4.910 -6.616 1.00 0.00 N ATOM 55 CA ALA A 5 3.368 3.479 -6.970 1.00 0.00 C ATOM 56 C ALA A 5 4.537 2.611 -6.472 1.00 0.00 C ATOM 57 O ALA A 5 4.950 1.696 -7.157 1.00 0.00 O ATOM 58 CB ALA A 5 3.290 3.453 -8.494 1.00 0.00 C ATOM 0 HA ALA A 5 2.468 3.076 -6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.137 2.428 -8.833 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.458 4.073 -8.826 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.220 3.839 -8.913 1.00 0.00 H new ATOM 64 N PRO A 6 5.026 2.906 -5.286 1.00 0.00 N ATOM 65 CA PRO A 6 6.139 2.107 -4.717 1.00 0.00 C ATOM 66 C PRO A 6 5.609 0.747 -4.254 1.00 0.00 C ATOM 67 O PRO A 6 6.362 -0.138 -3.898 1.00 0.00 O ATOM 68 CB PRO A 6 6.610 2.936 -3.527 1.00 0.00 C ATOM 69 CG PRO A 6 5.423 3.753 -3.131 1.00 0.00 C ATOM 70 CD PRO A 6 4.606 3.980 -4.376 1.00 0.00 C ATOM 0 HA PRO A 6 6.941 1.909 -5.429 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.941 2.298 -2.708 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.454 3.571 -3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.835 3.235 -2.373 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.736 4.703 -2.697 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.538 3.928 -4.166 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.799 4.963 -4.805 1.00 0.00 H new ATOM 78 N THR A 7 4.309 0.579 -4.260 1.00 0.00 N ATOM 79 CA THR A 7 3.701 -0.711 -3.831 1.00 0.00 C ATOM 80 C THR A 7 4.193 -1.105 -2.437 1.00 0.00 C ATOM 81 O THR A 7 4.641 -0.285 -1.661 1.00 0.00 O ATOM 82 CB THR A 7 4.139 -1.750 -4.874 1.00 0.00 C ATOM 83 OG1 THR A 7 5.403 -2.292 -4.512 1.00 0.00 O ATOM 84 CG2 THR A 7 4.239 -1.102 -6.256 1.00 0.00 C ATOM 0 H THR A 7 3.639 1.292 -4.548 1.00 0.00 H new ATOM 0 HA THR A 7 2.615 -0.639 -3.771 1.00 0.00 H new ATOM 0 HB THR A 7 3.397 -2.548 -4.907 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.087 -1.593 -4.570 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.550 -1.849 -6.986 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.267 -0.700 -6.540 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.971 -0.295 -6.227 1.00 0.00 H new ATOM 92 N CYS A 8 4.100 -2.362 -2.126 1.00 0.00 N ATOM 93 CA CYS A 8 4.539 -2.858 -0.796 1.00 0.00 C ATOM 94 C CYS A 8 5.781 -3.737 -0.942 1.00 0.00 C ATOM 95 O CYS A 8 6.552 -3.887 -0.021 1.00 0.00 O ATOM 96 CB CYS A 8 3.365 -3.708 -0.292 1.00 0.00 C ATOM 97 SG CYS A 8 3.036 -5.036 -1.478 1.00 0.00 S ATOM 0 H CYS A 8 3.731 -3.081 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 8 4.793 -2.043 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.599 -4.128 0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.478 -3.087 -0.169 1.00 0.00 H new ATOM 0 HG CYS A 8 2.865 -6.155 -0.840 1.00 0.00 H new ATOM 102 N THR A 9 5.914 -4.353 -2.094 1.00 0.00 N ATOM 103 CA THR A 9 7.029 -5.308 -2.409 1.00 0.00 C ATOM 104 C THR A 9 6.516 -6.704 -2.080 1.00 0.00 C ATOM 105 O THR A 9 6.362 -7.061 -0.934 1.00 0.00 O ATOM 106 CB THR A 9 8.270 -4.947 -1.570 1.00 0.00 C ATOM 107 OG1 THR A 9 8.056 -5.299 -0.213 1.00 0.00 O ATOM 108 CG2 THR A 9 8.569 -3.448 -1.689 1.00 0.00 C ATOM 0 H THR A 9 5.261 -4.225 -2.867 1.00 0.00 H new ATOM 0 HA THR A 9 7.325 -5.258 -3.457 1.00 0.00 H new ATOM 0 HB THR A 9 9.127 -5.505 -1.947 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.434 -4.662 0.196 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.448 -3.204 -1.092 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.758 -3.196 -2.733 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.714 -2.877 -1.327 1.00 0.00 H new ATOM 116 N TYR A 10 6.196 -7.465 -3.095 1.00 0.00 N ATOM 117 CA TYR A 10 5.625 -8.841 -2.910 1.00 0.00 C ATOM 118 C TYR A 10 6.101 -9.532 -1.621 1.00 0.00 C ATOM 119 O TYR A 10 5.383 -10.329 -1.046 1.00 0.00 O ATOM 120 CB TYR A 10 6.100 -9.621 -4.138 1.00 0.00 C ATOM 121 CG TYR A 10 5.523 -11.017 -4.116 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.100 -12.001 -3.305 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.412 -11.327 -4.909 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.567 -13.295 -3.287 1.00 0.00 C ATOM 125 CE2 TYR A 10 3.878 -12.619 -4.891 1.00 0.00 C ATOM 126 CZ TYR A 10 4.455 -13.604 -4.080 1.00 0.00 C ATOM 127 OH TYR A 10 3.930 -14.880 -4.064 1.00 0.00 O ATOM 0 H TYR A 10 6.308 -7.186 -4.070 1.00 0.00 H new ATOM 0 HA TYR A 10 4.540 -8.795 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.793 -9.106 -5.048 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.189 -9.668 -4.151 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.957 -11.762 -2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.967 -10.568 -5.535 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.013 -14.055 -2.662 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.020 -12.857 -5.503 1.00 0.00 H new ATOM 0 HH TYR A 10 3.181 -14.933 -4.693 1.00 0.00 H new ATOM 137 N ASN A 11 7.284 -9.236 -1.146 1.00 0.00 N ATOM 138 CA ASN A 11 7.758 -9.885 0.106 1.00 0.00 C ATOM 139 C ASN A 11 6.761 -9.605 1.224 1.00 0.00 C ATOM 140 O ASN A 11 6.700 -10.315 2.208 1.00 0.00 O ATOM 141 CB ASN A 11 9.113 -9.244 0.410 1.00 0.00 C ATOM 142 CG ASN A 11 10.183 -9.849 -0.500 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.337 -11.054 -0.559 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.935 -9.061 -1.219 1.00 0.00 N ATOM 0 H ASN A 11 7.936 -8.577 -1.570 1.00 0.00 H new ATOM 0 HA ASN A 11 7.849 -10.967 0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.059 -8.166 0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.377 -9.405 1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.651 -9.456 -1.829 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.807 -8.050 -1.171 1.00 0.00 H new ATOM 151 N GLU A 12 5.967 -8.579 1.073 1.00 0.00 N ATOM 152 CA GLU A 12 4.968 -8.267 2.119 1.00 0.00 C ATOM 153 C GLU A 12 3.918 -9.382 2.150 1.00 0.00 C ATOM 154 O GLU A 12 3.582 -9.914 3.189 1.00 0.00 O ATOM 155 CB GLU A 12 4.321 -6.937 1.703 1.00 0.00 C ATOM 156 CG GLU A 12 5.377 -5.832 1.507 1.00 0.00 C ATOM 157 CD GLU A 12 6.649 -6.144 2.309 1.00 0.00 C ATOM 158 OE1 GLU A 12 6.672 -5.832 3.489 1.00 0.00 O ATOM 159 OE2 GLU A 12 7.574 -6.689 1.730 1.00 0.00 O ATOM 0 H GLU A 12 5.971 -7.949 0.271 1.00 0.00 H new ATOM 0 HA GLU A 12 5.415 -8.191 3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.763 -7.077 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.605 -6.626 2.463 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.622 -5.741 0.449 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.969 -4.872 1.823 1.00 0.00 H new ATOM 166 N CYS A 13 3.403 -9.729 1.000 1.00 0.00 N ATOM 167 CA CYS A 13 2.373 -10.800 0.908 1.00 0.00 C ATOM 168 C CYS A 13 3.010 -12.201 0.946 1.00 0.00 C ATOM 169 O CYS A 13 2.363 -13.186 0.650 1.00 0.00 O ATOM 170 CB CYS A 13 1.733 -10.548 -0.454 1.00 0.00 C ATOM 171 SG CYS A 13 0.375 -11.703 -0.722 1.00 0.00 S ATOM 0 H CYS A 13 3.658 -9.307 0.107 1.00 0.00 H new ATOM 0 HA CYS A 13 1.667 -10.774 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.365 -9.523 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.478 -10.661 -1.241 1.00 0.00 H new ATOM 0 HG CYS A 13 0.283 -11.978 -1.989 1.00 0.00 H new ATOM 176 N ARG A 14 4.268 -12.305 1.301 1.00 0.00 N ATOM 177 CA ARG A 14 4.929 -13.651 1.346 1.00 0.00 C ATOM 178 C ARG A 14 4.048 -14.666 2.087 1.00 0.00 C ATOM 179 O ARG A 14 3.993 -14.680 3.301 1.00 0.00 O ATOM 180 CB ARG A 14 6.238 -13.425 2.106 1.00 0.00 C ATOM 181 CG ARG A 14 7.419 -13.533 1.140 1.00 0.00 C ATOM 182 CD ARG A 14 7.764 -15.008 0.919 1.00 0.00 C ATOM 183 NE ARG A 14 9.186 -15.011 0.480 1.00 0.00 N ATOM 184 CZ ARG A 14 9.653 -16.016 -0.210 1.00 0.00 C ATOM 185 NH1 ARG A 14 9.355 -17.238 0.138 1.00 0.00 N ATOM 186 NH2 ARG A 14 10.416 -15.798 -1.245 1.00 0.00 N ATOM 0 H ARG A 14 4.865 -11.520 1.561 1.00 0.00 H new ATOM 0 HA ARG A 14 5.097 -14.054 0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.231 -12.443 2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.339 -14.162 2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.170 -13.060 0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.282 -13.003 1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.633 -15.585 1.834 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.117 -15.456 0.164 1.00 0.00 H new ATOM 0 HE ARG A 14 9.795 -14.228 0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.758 -17.406 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.719 -18.025 -0.400 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.648 -14.842 -1.515 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.781 -16.583 -1.784 1.00 0.00 H new ATOM 200 N GLY A 15 3.361 -15.512 1.363 1.00 0.00 N ATOM 201 CA GLY A 15 2.486 -16.523 2.026 1.00 0.00 C ATOM 202 C GLY A 15 1.655 -17.264 0.976 1.00 0.00 C ATOM 203 O GLY A 15 1.881 -18.426 0.700 1.00 0.00 O ATOM 0 H GLY A 15 3.368 -15.546 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.095 -17.232 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.828 -16.032 2.743 1.00 0.00 H new ATOM 207 N CYS A 16 0.687 -16.605 0.395 1.00 0.00 N ATOM 208 CA CYS A 16 -0.169 -17.267 -0.631 1.00 0.00 C ATOM 209 C CYS A 16 0.680 -17.767 -1.807 1.00 0.00 C ATOM 210 O CYS A 16 1.886 -17.885 -1.708 1.00 0.00 O ATOM 211 CB CYS A 16 -1.142 -16.179 -1.088 1.00 0.00 C ATOM 212 SG CYS A 16 -0.224 -14.778 -1.773 1.00 0.00 S ATOM 0 H CYS A 16 0.452 -15.632 0.589 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.686 -18.140 -0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.823 -16.580 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.752 -15.849 -0.248 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.999 -14.095 -2.562 1.00 0.00 H new ATOM 217 N ARG A 17 0.057 -18.068 -2.916 1.00 0.00 N ATOM 218 CA ARG A 17 0.825 -18.566 -4.097 1.00 0.00 C ATOM 219 C ARG A 17 0.336 -17.881 -5.377 1.00 0.00 C ATOM 220 O ARG A 17 0.106 -18.522 -6.385 1.00 0.00 O ATOM 221 CB ARG A 17 0.540 -20.071 -4.160 1.00 0.00 C ATOM 222 CG ARG A 17 0.673 -20.683 -2.763 1.00 0.00 C ATOM 223 CD ARG A 17 1.092 -22.151 -2.883 1.00 0.00 C ATOM 224 NE ARG A 17 1.820 -22.446 -1.619 1.00 0.00 N ATOM 225 CZ ARG A 17 1.606 -23.569 -0.988 1.00 0.00 C ATOM 226 NH1 ARG A 17 0.631 -23.656 -0.126 1.00 0.00 N ATOM 227 NH2 ARG A 17 2.366 -24.603 -1.221 1.00 0.00 N ATOM 0 H ARG A 17 -0.950 -17.991 -3.056 1.00 0.00 H new ATOM 0 HA ARG A 17 1.891 -18.356 -4.007 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.463 -20.244 -4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.236 -20.554 -4.846 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.411 -20.130 -2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.275 -20.607 -2.230 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.225 -22.801 -3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.730 -22.310 -3.753 1.00 0.00 H new ATOM 0 HE ARG A 17 2.487 -21.770 -1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.036 -22.847 0.055 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.463 -24.533 0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.128 -24.534 -1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.199 -25.480 -0.728 1.00 0.00 H new ATOM 241 N TYR A 18 0.172 -16.586 -5.344 1.00 0.00 N ATOM 242 CA TYR A 18 -0.305 -15.861 -6.557 1.00 0.00 C ATOM 243 C TYR A 18 0.412 -14.515 -6.687 1.00 0.00 C ATOM 244 O TYR A 18 1.513 -14.339 -6.205 1.00 0.00 O ATOM 245 CB TYR A 18 -1.803 -15.657 -6.325 1.00 0.00 C ATOM 246 CG TYR A 18 -2.480 -17.002 -6.258 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.510 -17.822 -7.391 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.073 -17.430 -5.067 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.135 -19.070 -7.334 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.699 -18.680 -5.009 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.730 -19.501 -6.142 1.00 0.00 C ATOM 252 OH TYR A 18 -4.346 -20.735 -6.084 1.00 0.00 O ATOM 0 H TYR A 18 0.348 -15.998 -4.529 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.105 -16.411 -7.476 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.968 -15.106 -5.399 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.230 -15.061 -7.131 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.050 -17.490 -8.310 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.048 -16.797 -4.193 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.159 -19.702 -8.209 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.158 -19.011 -4.090 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.706 -20.879 -5.184 1.00 0.00 H new ATOM 262 N LYS A 19 -0.207 -13.568 -7.335 1.00 0.00 N ATOM 263 CA LYS A 19 0.427 -12.229 -7.505 1.00 0.00 C ATOM 264 C LYS A 19 0.062 -11.330 -6.321 1.00 0.00 C ATOM 265 O LYS A 19 -1.000 -11.453 -5.746 1.00 0.00 O ATOM 266 CB LYS A 19 -0.166 -11.677 -8.805 1.00 0.00 C ATOM 267 CG LYS A 19 0.018 -12.695 -9.938 1.00 0.00 C ATOM 268 CD LYS A 19 1.399 -12.510 -10.576 1.00 0.00 C ATOM 269 CE LYS A 19 2.333 -13.631 -10.114 1.00 0.00 C ATOM 270 NZ LYS A 19 3.520 -13.537 -11.009 1.00 0.00 N ATOM 0 H LYS A 19 -1.131 -13.664 -7.757 1.00 0.00 H new ATOM 0 HA LYS A 19 1.515 -12.280 -7.545 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.225 -11.460 -8.668 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.321 -10.737 -9.066 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.081 -13.709 -9.550 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.761 -12.564 -10.689 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.313 -12.520 -11.663 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.812 -11.541 -10.297 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.616 -13.504 -9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.852 -14.605 -10.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.207 -14.275 -10.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.222 -13.669 -11.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.962 -12.601 -10.903 1.00 0.00 H new ATOM 284 N CYS A 20 0.933 -10.431 -5.949 1.00 0.00 N ATOM 285 CA CYS A 20 0.626 -9.534 -4.797 1.00 0.00 C ATOM 286 C CYS A 20 0.985 -8.083 -5.141 1.00 0.00 C ATOM 287 O CYS A 20 1.910 -7.821 -5.884 1.00 0.00 O ATOM 288 CB CYS A 20 1.493 -10.053 -3.648 1.00 0.00 C ATOM 289 SG CYS A 20 1.022 -11.759 -3.261 1.00 0.00 S ATOM 0 H CYS A 20 1.840 -10.279 -6.390 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.433 -9.540 -4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.546 -10.009 -3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.367 -9.421 -2.769 1.00 0.00 H new ATOM 0 HG CYS A 20 1.131 -11.960 -1.981 1.00 0.00 H new ATOM 294 N ARG A 21 0.255 -7.141 -4.603 1.00 0.00 N ATOM 295 CA ARG A 21 0.540 -5.704 -4.890 1.00 0.00 C ATOM 296 C ARG A 21 -0.138 -4.831 -3.838 1.00 0.00 C ATOM 297 O ARG A 21 -1.116 -5.220 -3.232 1.00 0.00 O ATOM 298 CB ARG A 21 -0.056 -5.441 -6.275 1.00 0.00 C ATOM 299 CG ARG A 21 1.050 -5.515 -7.334 1.00 0.00 C ATOM 300 CD ARG A 21 0.978 -4.283 -8.241 1.00 0.00 C ATOM 301 NE ARG A 21 1.567 -4.723 -9.535 1.00 0.00 N ATOM 302 CZ ARG A 21 2.586 -4.082 -10.040 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.392 -3.009 -10.757 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.798 -4.515 -9.828 1.00 0.00 N ATOM 0 H ARG A 21 -0.531 -7.307 -3.974 1.00 0.00 H new ATOM 0 HA ARG A 21 1.606 -5.477 -4.866 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.832 -6.175 -6.493 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.530 -4.460 -6.298 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.026 -5.567 -6.852 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.939 -6.423 -7.927 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.051 -3.947 -8.370 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.535 -3.448 -7.817 1.00 0.00 H new ATOM 0 HE ARG A 21 1.174 -5.525 -10.027 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.444 -2.671 -10.923 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.188 -2.508 -11.151 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.949 -5.354 -9.268 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.595 -4.015 -10.222 1.00 0.00 H new ATOM 318 N ALA A 22 0.380 -3.660 -3.609 1.00 0.00 N ATOM 319 CA ALA A 22 -0.230 -2.768 -2.586 1.00 0.00 C ATOM 320 C ALA A 22 -1.068 -1.679 -3.260 1.00 0.00 C ATOM 321 O ALA A 22 -0.715 -1.169 -4.305 1.00 0.00 O ATOM 322 CB ALA A 22 0.961 -2.165 -1.846 1.00 0.00 C ATOM 0 H ALA A 22 1.199 -3.281 -4.085 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.903 -3.299 -1.913 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.603 -1.490 -1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.549 -2.963 -1.391 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.584 -1.611 -2.549 1.00 0.00 H new ATOM 328 N GLU A 23 -2.180 -1.325 -2.671 1.00 0.00 N ATOM 329 CA GLU A 23 -3.048 -0.274 -3.275 1.00 0.00 C ATOM 330 C GLU A 23 -3.282 0.861 -2.279 1.00 0.00 C ATOM 331 O GLU A 23 -3.401 0.638 -1.089 1.00 0.00 O ATOM 332 CB GLU A 23 -4.368 -0.981 -3.584 1.00 0.00 C ATOM 333 CG GLU A 23 -4.180 -1.916 -4.778 1.00 0.00 C ATOM 334 CD GLU A 23 -5.382 -2.855 -4.885 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.627 -3.581 -3.936 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.037 -2.833 -5.914 1.00 0.00 O ATOM 0 H GLU A 23 -2.524 -1.720 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.597 0.167 -4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.701 -1.547 -2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.143 -0.247 -3.803 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.076 -1.336 -5.695 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.263 -2.494 -4.660 1.00 0.00 H new ATOM 343 N GLN A 24 -3.357 2.076 -2.755 1.00 0.00 N ATOM 344 CA GLN A 24 -3.593 3.222 -1.838 1.00 0.00 C ATOM 345 C GLN A 24 -5.078 3.322 -1.498 1.00 0.00 C ATOM 346 O GLN A 24 -5.710 4.338 -1.710 1.00 0.00 O ATOM 347 CB GLN A 24 -3.131 4.461 -2.607 1.00 0.00 C ATOM 348 CG GLN A 24 -3.115 5.668 -1.667 1.00 0.00 C ATOM 349 CD GLN A 24 -2.443 6.851 -2.365 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.406 6.917 -3.578 1.00 0.00 O ATOM 351 NE2 GLN A 24 -1.904 7.797 -1.644 1.00 0.00 N ATOM 0 H GLN A 24 -3.264 2.321 -3.741 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.055 3.112 -0.896 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.136 4.295 -3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.798 4.650 -3.448 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.133 5.932 -1.380 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.579 5.421 -0.750 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.935 7.742 -0.626 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.452 8.590 -2.099 1.00 0.00 H new ATOM 360 N VAL A 25 -5.633 2.269 -0.966 1.00 0.00 N ATOM 361 CA VAL A 25 -7.081 2.277 -0.598 1.00 0.00 C ATOM 362 C VAL A 25 -7.416 3.527 0.237 1.00 0.00 C ATOM 363 O VAL A 25 -7.036 3.622 1.387 1.00 0.00 O ATOM 364 CB VAL A 25 -7.292 0.991 0.217 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.189 0.838 1.272 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.652 1.043 0.915 1.00 0.00 C ATOM 0 H VAL A 25 -5.144 1.396 -0.768 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.731 2.309 -1.472 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.256 0.139 -0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.353 -0.078 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.218 0.790 0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.211 1.693 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.800 0.130 1.492 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.686 1.904 1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.441 1.132 0.168 1.00 0.00 H new ATOM 376 N PRO A 26 -8.114 4.453 -0.374 1.00 0.00 N ATOM 377 CA PRO A 26 -8.489 5.703 0.330 1.00 0.00 C ATOM 378 C PRO A 26 -9.623 5.447 1.321 1.00 0.00 C ATOM 379 O PRO A 26 -10.769 5.295 0.945 1.00 0.00 O ATOM 380 CB PRO A 26 -8.951 6.626 -0.793 1.00 0.00 C ATOM 381 CG PRO A 26 -9.394 5.715 -1.893 1.00 0.00 C ATOM 382 CD PRO A 26 -8.615 4.430 -1.757 1.00 0.00 C ATOM 0 HA PRO A 26 -7.669 6.123 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.766 7.270 -0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.143 7.279 -1.124 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -10.465 5.524 -1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -9.213 6.172 -2.866 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.247 3.561 -1.937 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.797 4.383 -2.476 1.00 0.00 H new ATOM 390 N VAL A 27 -9.311 5.407 2.586 1.00 0.00 N ATOM 391 CA VAL A 27 -10.366 5.170 3.610 1.00 0.00 C ATOM 392 C VAL A 27 -10.134 6.081 4.816 1.00 0.00 C ATOM 393 O VAL A 27 -9.023 6.484 5.095 1.00 0.00 O ATOM 394 CB VAL A 27 -10.217 3.703 4.011 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.320 3.335 4.998 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.331 2.816 2.769 1.00 0.00 C ATOM 0 H VAL A 27 -8.368 5.529 2.956 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.365 5.384 3.231 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.243 3.552 4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.216 2.289 5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.240 3.965 5.884 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.293 3.488 4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.224 1.770 3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.305 2.966 2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.545 3.079 2.061 1.00 0.00 H new ATOM 406 N GLU A 28 -11.178 6.406 5.533 1.00 0.00 N ATOM 407 CA GLU A 28 -11.034 7.295 6.728 1.00 0.00 C ATOM 408 C GLU A 28 -10.461 8.655 6.317 1.00 0.00 C ATOM 409 O GLU A 28 -9.687 8.760 5.386 1.00 0.00 O ATOM 410 CB GLU A 28 -10.067 6.566 7.665 1.00 0.00 C ATOM 411 CG GLU A 28 -10.179 7.153 9.073 1.00 0.00 C ATOM 412 CD GLU A 28 -10.002 6.040 10.109 1.00 0.00 C ATOM 413 OE1 GLU A 28 -9.196 5.157 9.867 1.00 0.00 O ATOM 414 OE2 GLU A 28 -10.675 6.091 11.125 1.00 0.00 O ATOM 0 H GLU A 28 -12.130 6.093 5.342 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.993 7.488 7.208 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.297 5.501 7.685 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.045 6.665 7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.421 7.923 9.218 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.149 7.633 9.202 1.00 0.00 H new ATOM 421 N GLY A 29 -10.838 9.700 7.005 1.00 0.00 N ATOM 422 CA GLY A 29 -10.318 11.054 6.659 1.00 0.00 C ATOM 423 C GLY A 29 -10.836 11.466 5.280 1.00 0.00 C ATOM 424 O GLY A 29 -10.836 10.686 4.347 1.00 0.00 O ATOM 0 H GLY A 29 -11.485 9.674 7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.635 11.779 7.409 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.228 11.048 6.662 1.00 0.00 H new ATOM 428 N ASN A 30 -11.277 12.689 5.144 1.00 0.00 N ATOM 429 CA ASN A 30 -11.795 13.163 3.828 1.00 0.00 C ATOM 430 C ASN A 30 -12.121 14.655 3.896 1.00 0.00 C ATOM 431 O ASN A 30 -11.420 15.482 3.346 1.00 0.00 O ATOM 432 CB ASN A 30 -13.063 12.340 3.572 1.00 0.00 C ATOM 433 CG ASN A 30 -13.700 12.775 2.250 1.00 0.00 C ATOM 434 OD1 ASN A 30 -14.084 13.916 2.094 1.00 0.00 O ATOM 435 ND2 ASN A 30 -13.828 11.906 1.284 1.00 0.00 N ATOM 0 H ASN A 30 -11.300 13.383 5.892 1.00 0.00 H new ATOM 0 HA ASN A 30 -11.066 13.035 3.028 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -12.819 11.278 3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.770 12.478 4.390 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -14.250 12.186 0.399 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -13.506 10.947 1.415 1.00 0.00 H new ATOM 442 N ASP A 31 -13.181 15.000 4.568 1.00 0.00 N ATOM 443 CA ASP A 31 -13.569 16.436 4.684 1.00 0.00 C ATOM 444 C ASP A 31 -12.403 17.268 5.237 1.00 0.00 C ATOM 445 O ASP A 31 -11.992 18.234 4.625 1.00 0.00 O ATOM 446 CB ASP A 31 -14.754 16.455 5.652 1.00 0.00 C ATOM 447 CG ASP A 31 -16.061 16.535 4.862 1.00 0.00 C ATOM 448 OD1 ASP A 31 -16.087 17.241 3.867 1.00 0.00 O ATOM 449 OD2 ASP A 31 -17.014 15.889 5.265 1.00 0.00 O ATOM 0 H ASP A 31 -13.801 14.346 5.046 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.828 16.867 3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -14.746 15.558 6.271 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -14.672 17.308 6.326 1.00 0.00 H new ATOM 454 N PRO A 32 -11.901 16.866 6.381 1.00 0.00 N ATOM 455 CA PRO A 32 -10.770 17.595 7.005 1.00 0.00 C ATOM 456 C PRO A 32 -9.476 17.338 6.225 1.00 0.00 C ATOM 457 O PRO A 32 -9.504 16.906 5.089 1.00 0.00 O ATOM 458 CB PRO A 32 -10.693 17.004 8.411 1.00 0.00 C ATOM 459 CG PRO A 32 -11.307 15.646 8.295 1.00 0.00 C ATOM 460 CD PRO A 32 -12.329 15.716 7.190 1.00 0.00 C ATOM 0 HA PRO A 32 -10.907 18.676 7.014 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -9.661 16.942 8.757 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.233 17.621 9.129 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.547 14.897 8.070 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.775 15.353 9.235 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.344 14.798 6.602 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -13.335 15.858 7.585 1.00 0.00 H new ATOM 468 N ILE A 33 -8.345 17.602 6.825 1.00 0.00 N ATOM 469 CA ILE A 33 -7.047 17.376 6.116 1.00 0.00 C ATOM 470 C ILE A 33 -6.980 15.952 5.551 1.00 0.00 C ATOM 471 O ILE A 33 -7.008 14.980 6.281 1.00 0.00 O ATOM 472 CB ILE A 33 -5.968 17.588 7.183 1.00 0.00 C ATOM 473 CG1 ILE A 33 -4.582 17.390 6.556 1.00 0.00 C ATOM 474 CG2 ILE A 33 -6.162 16.584 8.324 1.00 0.00 C ATOM 475 CD1 ILE A 33 -3.694 18.594 6.878 1.00 0.00 C ATOM 0 H ILE A 33 -8.262 17.964 7.775 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.921 18.051 5.269 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.048 18.601 7.579 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.126 16.477 6.939 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.674 17.272 5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.392 16.739 9.080 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.145 16.728 8.772 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.087 15.569 7.933 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.710 18.450 6.431 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.147 19.499 6.474 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.591 18.691 7.959 1.00 0.00 H new ATOM 487 N ASN A 34 -6.893 15.827 4.253 1.00 0.00 N ATOM 488 CA ASN A 34 -6.824 14.471 3.629 1.00 0.00 C ATOM 489 C ASN A 34 -5.432 13.862 3.838 1.00 0.00 C ATOM 490 O ASN A 34 -4.584 13.911 2.968 1.00 0.00 O ATOM 491 CB ASN A 34 -7.096 14.700 2.138 1.00 0.00 C ATOM 492 CG ASN A 34 -6.078 15.693 1.570 1.00 0.00 C ATOM 493 OD1 ASN A 34 -6.061 16.847 1.951 1.00 0.00 O ATOM 494 ND2 ASN A 34 -5.224 15.293 0.668 1.00 0.00 N ATOM 0 H ASN A 34 -6.867 16.607 3.596 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.542 13.779 4.069 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.035 13.755 1.599 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -8.107 15.082 1.998 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.543 15.949 0.284 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.237 14.325 0.347 1.00 0.00 H new ATOM 501 N SER A 35 -5.192 13.291 4.989 1.00 0.00 N ATOM 502 CA SER A 35 -3.857 12.680 5.262 1.00 0.00 C ATOM 503 C SER A 35 -3.979 11.159 5.405 1.00 0.00 C ATOM 504 O SER A 35 -3.008 10.436 5.288 1.00 0.00 O ATOM 505 CB SER A 35 -3.400 13.305 6.574 1.00 0.00 C ATOM 506 OG SER A 35 -2.202 14.040 6.353 1.00 0.00 O ATOM 0 H SER A 35 -5.864 13.221 5.753 1.00 0.00 H new ATOM 0 HA SER A 35 -3.150 12.862 4.452 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.176 13.962 6.967 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.232 12.529 7.321 1.00 0.00 H new ATOM 0 HG SER A 35 -1.906 14.445 7.195 1.00 0.00 H new ATOM 512 N ALA A 36 -5.164 10.672 5.662 1.00 0.00 N ATOM 513 CA ALA A 36 -5.360 9.201 5.816 1.00 0.00 C ATOM 514 C ALA A 36 -4.987 8.471 4.522 1.00 0.00 C ATOM 515 O ALA A 36 -4.111 8.886 3.790 1.00 0.00 O ATOM 516 CB ALA A 36 -6.852 9.042 6.120 1.00 0.00 C ATOM 0 H ALA A 36 -6.009 11.233 5.772 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.733 8.777 6.600 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.086 7.985 6.249 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.097 9.582 7.035 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.437 9.445 5.293 1.00 0.00 H new ATOM 522 N TYR A 37 -5.653 7.384 4.240 1.00 0.00 N ATOM 523 CA TYR A 37 -5.362 6.599 2.995 1.00 0.00 C ATOM 524 C TYR A 37 -3.965 5.977 3.084 1.00 0.00 C ATOM 525 O TYR A 37 -2.966 6.669 3.076 1.00 0.00 O ATOM 526 CB TYR A 37 -5.432 7.588 1.815 1.00 0.00 C ATOM 527 CG TYR A 37 -6.418 8.700 2.104 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.769 8.406 2.323 1.00 0.00 C ATOM 529 CD2 TYR A 37 -5.974 10.026 2.160 1.00 0.00 C ATOM 530 CE1 TYR A 37 -8.675 9.438 2.597 1.00 0.00 C ATOM 531 CE2 TYR A 37 -6.879 11.058 2.433 1.00 0.00 C ATOM 532 CZ TYR A 37 -8.229 10.764 2.653 1.00 0.00 C ATOM 533 OH TYR A 37 -9.121 11.781 2.923 1.00 0.00 O ATOM 0 H TYR A 37 -6.396 6.998 4.823 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.080 5.789 2.864 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.444 8.010 1.630 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.728 7.060 0.909 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.113 7.383 2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.932 10.253 1.992 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.717 9.211 2.765 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.535 12.081 2.474 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.011 11.402 3.079 1.00 0.00 H new ATOM 543 N HIS A 38 -3.890 4.674 3.172 1.00 0.00 N ATOM 544 CA HIS A 38 -2.566 4.002 3.267 1.00 0.00 C ATOM 545 C HIS A 38 -2.405 2.978 2.140 1.00 0.00 C ATOM 546 O HIS A 38 -3.233 2.876 1.256 1.00 0.00 O ATOM 547 CB HIS A 38 -2.564 3.297 4.627 1.00 0.00 C ATOM 548 CG HIS A 38 -3.930 2.739 4.937 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.484 1.698 4.210 1.00 0.00 N ATOM 550 CD2 HIS A 38 -4.861 3.069 5.890 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.698 1.441 4.731 1.00 0.00 C ATOM 552 NE2 HIS A 38 -5.977 2.248 5.759 1.00 0.00 N ATOM 0 H HIS A 38 -4.694 4.047 3.182 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.744 4.712 3.175 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.828 2.493 4.625 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.266 3.999 5.406 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.745 3.848 6.629 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.365 0.676 4.363 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.825 2.260 6.326 1.00 0.00 H new ATOM 560 N TYR A 39 -1.344 2.217 2.170 1.00 0.00 N ATOM 561 CA TYR A 39 -1.119 1.193 1.107 1.00 0.00 C ATOM 562 C TYR A 39 -1.134 -0.212 1.723 1.00 0.00 C ATOM 563 O TYR A 39 -0.324 -0.533 2.572 1.00 0.00 O ATOM 564 CB TYR A 39 0.268 1.512 0.539 1.00 0.00 C ATOM 565 CG TYR A 39 0.141 2.046 -0.869 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.267 1.201 -1.909 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.437 3.389 -1.138 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.379 1.697 -3.213 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.325 3.884 -2.443 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.084 3.038 -3.480 1.00 0.00 C ATOM 571 OH TYR A 39 -0.193 3.526 -4.766 1.00 0.00 O ATOM 0 H TYR A 39 -0.620 2.260 2.887 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.891 1.216 0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.769 2.246 1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.886 0.614 0.542 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.495 0.165 -1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.752 4.043 -0.338 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.693 1.044 -4.014 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.554 4.919 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 39 0.047 4.476 -4.777 1.00 0.00 H new ATOM 581 N ARG A 40 -2.045 -1.051 1.304 1.00 0.00 N ATOM 582 CA ARG A 40 -2.101 -2.435 1.870 1.00 0.00 C ATOM 583 C ARG A 40 -1.740 -3.465 0.793 1.00 0.00 C ATOM 584 O ARG A 40 -2.287 -3.463 -0.291 1.00 0.00 O ATOM 585 CB ARG A 40 -3.546 -2.629 2.351 1.00 0.00 C ATOM 586 CG ARG A 40 -4.531 -2.284 1.229 1.00 0.00 C ATOM 587 CD ARG A 40 -5.769 -3.177 1.345 1.00 0.00 C ATOM 588 NE ARG A 40 -6.346 -3.220 -0.028 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.631 -3.387 -0.191 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.472 -2.567 0.377 1.00 0.00 N ATOM 591 NH2 ARG A 40 -8.073 -4.373 -0.922 1.00 0.00 N ATOM 0 H ARG A 40 -2.750 -0.841 0.598 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.391 -2.570 2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.695 -3.661 2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.736 -1.996 3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.819 -1.235 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.057 -2.426 0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.504 -4.175 1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.483 -2.770 2.060 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.738 -3.119 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.126 -1.796 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.476 -2.697 0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.415 -5.013 -1.366 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.077 -4.503 -1.049 1.00 0.00 H new ATOM 605 N CYS A 41 -0.814 -4.343 1.084 1.00 0.00 N ATOM 606 CA CYS A 41 -0.410 -5.367 0.076 1.00 0.00 C ATOM 607 C CYS A 41 -1.482 -6.455 -0.045 1.00 0.00 C ATOM 608 O CYS A 41 -1.756 -7.178 0.892 1.00 0.00 O ATOM 609 CB CYS A 41 0.902 -5.959 0.603 1.00 0.00 C ATOM 610 SG CYS A 41 1.669 -6.945 -0.701 1.00 0.00 S ATOM 0 H CYS A 41 -0.321 -4.394 1.976 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.289 -4.934 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.575 -5.161 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.710 -6.578 1.479 1.00 0.00 H new ATOM 0 HG CYS A 41 2.126 -6.157 -1.629 1.00 0.00 H new ATOM 615 N VAL A 42 -2.090 -6.575 -1.199 1.00 0.00 N ATOM 616 CA VAL A 42 -3.143 -7.608 -1.393 1.00 0.00 C ATOM 617 C VAL A 42 -2.636 -8.705 -2.336 1.00 0.00 C ATOM 618 O VAL A 42 -1.676 -8.516 -3.057 1.00 0.00 O ATOM 619 CB VAL A 42 -4.312 -6.855 -2.024 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.860 -5.830 -1.028 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.848 -6.134 -3.293 1.00 0.00 C ATOM 0 H VAL A 42 -1.898 -5.997 -2.017 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.426 -8.098 -0.461 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.095 -7.568 -2.283 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.694 -5.293 -1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.203 -6.343 -0.129 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.074 -5.123 -0.764 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.689 -5.600 -3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.060 -5.425 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.465 -6.864 -4.007 1.00 0.00 H new ATOM 631 N CYS A 43 -3.267 -9.853 -2.333 1.00 0.00 N ATOM 632 CA CYS A 43 -2.810 -10.952 -3.223 1.00 0.00 C ATOM 633 C CYS A 43 -3.866 -11.298 -4.277 1.00 0.00 C ATOM 634 O CYS A 43 -4.968 -11.699 -3.962 1.00 0.00 O ATOM 635 CB CYS A 43 -2.580 -12.149 -2.300 1.00 0.00 C ATOM 636 SG CYS A 43 -1.859 -13.508 -3.254 1.00 0.00 S ATOM 0 H CYS A 43 -4.077 -10.072 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.911 -10.666 -3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.915 -11.870 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.522 -12.464 -1.852 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.052 -14.189 -2.496 1.00 0.00 H new ATOM 641 N HIS A 44 -3.514 -11.174 -5.527 1.00 0.00 N ATOM 642 CA HIS A 44 -4.463 -11.524 -6.620 1.00 0.00 C ATOM 643 C HIS A 44 -3.802 -12.561 -7.529 1.00 0.00 C ATOM 644 O HIS A 44 -2.647 -12.893 -7.355 1.00 0.00 O ATOM 645 CB HIS A 44 -4.719 -10.224 -7.385 1.00 0.00 C ATOM 646 CG HIS A 44 -5.291 -9.191 -6.452 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.154 -9.526 -5.421 1.00 0.00 N ATOM 648 CD2 HIS A 44 -5.137 -7.829 -6.387 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.484 -8.388 -4.783 1.00 0.00 C ATOM 650 NE2 HIS A 44 -5.893 -7.323 -5.332 1.00 0.00 N ATOM 0 H HIS A 44 -2.602 -10.842 -5.840 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.397 -11.945 -6.247 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.790 -9.859 -7.822 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.409 -10.405 -8.209 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -6.480 -10.464 -5.188 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.523 -7.239 -7.052 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.146 -8.341 -3.931 1.00 0.00 H new ATOM 658 N ARG A 45 -4.514 -13.078 -8.488 1.00 0.00 N ATOM 659 CA ARG A 45 -3.907 -14.094 -9.390 1.00 0.00 C ATOM 660 C ARG A 45 -3.202 -13.407 -10.562 1.00 0.00 C ATOM 661 O ARG A 45 -3.415 -12.219 -10.742 1.00 0.00 O ATOM 662 CB ARG A 45 -5.071 -14.949 -9.892 1.00 0.00 C ATOM 663 CG ARG A 45 -5.837 -15.542 -8.705 1.00 0.00 C ATOM 664 CD ARG A 45 -7.321 -15.655 -9.061 1.00 0.00 C ATOM 665 NE ARG A 45 -8.037 -15.588 -7.757 1.00 0.00 N ATOM 666 CZ ARG A 45 -9.065 -14.796 -7.617 1.00 0.00 C ATOM 667 NH1 ARG A 45 -9.950 -14.700 -8.572 1.00 0.00 N ATOM 668 NH2 ARG A 45 -9.210 -14.103 -6.522 1.00 0.00 N ATOM 669 OXT ARG A 45 -2.462 -14.080 -11.259 1.00 0.00 O ATOM 0 H ARG A 45 -5.486 -12.843 -8.687 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.160 -14.698 -8.875 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.741 -14.343 -10.502 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.696 -15.750 -10.530 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.436 -16.524 -8.454 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.710 -14.912 -7.825 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.631 -14.846 -9.723 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.532 -16.590 -9.580 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.724 -16.161 -6.973 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.838 -15.244 -9.428 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.753 -14.081 -8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.520 -14.180 -5.775 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.013 -13.484 -6.413 1.00 0.00 H new