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 159:sc= -10.2! USER MOD Set 1.2: A 16 CYS SG : rot 147:sc= -6.83! USER MOD Set 1.3: A 20 CYS SG : rot 172:sc= -11! USER MOD Set 1.4: A 43 CYS SG : rot 160:sc= -7.9! USER MOD Set 2.1: A 34 ASN : amide:sc= -0.96 K(o=-0.96,f=-2.3!) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 24 GLN : amide:sc= 0.348 X(o=0.35,f=0) USER MOD Set 3.2: A 39 TYR OH : rot 30:sc= 0 USER MOD Set 4.1: A 8 CYS SG : rot -171:sc= -8.8! USER MOD Set 4.2: A 41 CYS SG : rot -100:sc= -6.18! USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.7 USER MOD Single : A 9 THR OG1 : rot 39:sc= 0.446 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.294 K(o=-0.29,f=-2!) USER MOD Single : A 18 TYR OH : rot 180:sc= -1.29 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.613 X(o=-0.61,f=-0.74) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -8.07! C(o=-8.1!,f=-15!) USER MOD Single : A 44 HIS : no HD1:sc= -0.101 K(o=-0.1,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 5.741 4.901 -4.533 1.00 0.00 N ATOM 55 CA ALA A 5 5.158 3.814 -5.369 1.00 0.00 C ATOM 56 C ALA A 5 6.022 2.540 -5.306 1.00 0.00 C ATOM 57 O ALA A 5 6.206 1.880 -6.309 1.00 0.00 O ATOM 58 CB ALA A 5 5.141 4.377 -6.790 1.00 0.00 C ATOM 0 HA ALA A 5 4.165 3.528 -5.023 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.724 3.635 -7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.529 5.278 -6.817 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.158 4.620 -7.097 1.00 0.00 H new ATOM 64 N PRO A 6 6.516 2.222 -4.129 1.00 0.00 N ATOM 65 CA PRO A 6 7.347 1.003 -3.967 1.00 0.00 C ATOM 66 C PRO A 6 6.454 -0.237 -3.968 1.00 0.00 C ATOM 67 O PRO A 6 6.910 -1.339 -4.202 1.00 0.00 O ATOM 68 CB PRO A 6 7.996 1.186 -2.600 1.00 0.00 C ATOM 69 CG PRO A 6 7.070 2.085 -1.846 1.00 0.00 C ATOM 70 CD PRO A 6 6.359 2.946 -2.859 1.00 0.00 C ATOM 0 HA PRO A 6 8.077 0.871 -4.766 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.119 0.230 -2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.988 1.629 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.354 1.501 -1.267 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.624 2.702 -1.139 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.307 3.075 -2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.799 3.942 -2.912 1.00 0.00 H new ATOM 78 N THR A 7 5.182 -0.064 -3.693 1.00 0.00 N ATOM 79 CA THR A 7 4.250 -1.228 -3.655 1.00 0.00 C ATOM 80 C THR A 7 4.722 -2.214 -2.593 1.00 0.00 C ATOM 81 O THR A 7 5.904 -2.385 -2.370 1.00 0.00 O ATOM 82 CB THR A 7 4.311 -1.873 -5.038 1.00 0.00 C ATOM 83 OG1 THR A 7 4.847 -0.957 -5.983 1.00 0.00 O ATOM 84 CG2 THR A 7 2.906 -2.290 -5.469 1.00 0.00 C ATOM 0 H THR A 7 4.751 0.839 -3.493 1.00 0.00 H new ATOM 0 HA THR A 7 3.232 -0.926 -3.410 1.00 0.00 H new ATOM 0 HB THR A 7 4.955 -2.751 -4.992 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.883 -1.381 -6.866 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.950 -2.750 -6.456 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.503 -3.006 -4.752 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.261 -1.412 -5.506 1.00 0.00 H new ATOM 92 N CYS A 8 3.815 -2.873 -1.941 1.00 0.00 N ATOM 93 CA CYS A 8 4.234 -3.852 -0.907 1.00 0.00 C ATOM 94 C CYS A 8 5.041 -4.951 -1.585 1.00 0.00 C ATOM 95 O CYS A 8 4.563 -5.626 -2.477 1.00 0.00 O ATOM 96 CB CYS A 8 2.940 -4.392 -0.304 1.00 0.00 C ATOM 97 SG CYS A 8 2.144 -3.079 0.653 1.00 0.00 S ATOM 0 H CYS A 8 2.808 -2.779 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 8 4.860 -3.418 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.273 -4.740 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.151 -5.249 0.336 1.00 0.00 H new ATOM 0 HG CYS A 8 1.140 -3.572 1.315 1.00 0.00 H new ATOM 102 N THR A 9 6.269 -5.119 -1.185 1.00 0.00 N ATOM 103 CA THR A 9 7.124 -6.158 -1.822 1.00 0.00 C ATOM 104 C THR A 9 6.403 -7.501 -1.795 1.00 0.00 C ATOM 105 O THR A 9 6.104 -8.028 -0.752 1.00 0.00 O ATOM 106 CB THR A 9 8.406 -6.179 -0.991 1.00 0.00 C ATOM 107 OG1 THR A 9 8.078 -6.347 0.381 1.00 0.00 O ATOM 108 CG2 THR A 9 9.148 -4.854 -1.188 1.00 0.00 C ATOM 0 H THR A 9 6.718 -4.581 -0.444 1.00 0.00 H new ATOM 0 HA THR A 9 7.344 -5.950 -2.869 1.00 0.00 H new ATOM 0 HB THR A 9 9.042 -7.005 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.336 -6.982 0.465 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.065 -4.859 -0.599 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.395 -4.729 -2.242 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.513 -4.030 -0.864 1.00 0.00 H new ATOM 116 N TYR A 10 6.097 -8.023 -2.952 1.00 0.00 N ATOM 117 CA TYR A 10 5.353 -9.319 -3.064 1.00 0.00 C ATOM 118 C TYR A 10 5.713 -10.317 -1.943 1.00 0.00 C ATOM 119 O TYR A 10 4.897 -11.129 -1.557 1.00 0.00 O ATOM 120 CB TYR A 10 5.766 -9.862 -4.445 1.00 0.00 C ATOM 121 CG TYR A 10 5.608 -11.369 -4.506 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.613 -12.200 -3.994 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.460 -11.931 -5.078 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.469 -13.592 -4.053 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.317 -13.323 -5.138 1.00 0.00 C ATOM 126 CZ TYR A 10 5.322 -14.152 -4.625 1.00 0.00 C ATOM 127 OH TYR A 10 5.180 -15.524 -4.684 1.00 0.00 O ATOM 0 H TYR A 10 6.336 -7.598 -3.848 1.00 0.00 H new ATOM 0 HA TYR A 10 4.278 -9.174 -2.961 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.156 -9.397 -5.220 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.802 -9.593 -4.651 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.499 -11.767 -3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.685 -11.291 -5.473 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.243 -14.233 -3.657 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.432 -13.757 -5.580 1.00 0.00 H new ATOM 0 HH TYR A 10 4.326 -15.746 -5.110 1.00 0.00 H new ATOM 137 N ASN A 11 6.911 -10.278 -1.420 1.00 0.00 N ATOM 138 CA ASN A 11 7.273 -11.242 -0.340 1.00 0.00 C ATOM 139 C ASN A 11 6.462 -10.949 0.915 1.00 0.00 C ATOM 140 O ASN A 11 6.276 -11.805 1.758 1.00 0.00 O ATOM 141 CB ASN A 11 8.768 -11.027 -0.089 1.00 0.00 C ATOM 142 CG ASN A 11 9.480 -12.380 -0.042 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.074 -13.316 -0.702 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.532 -12.524 0.715 1.00 0.00 N ATOM 0 H ASN A 11 7.648 -9.627 -1.691 1.00 0.00 H new ATOM 0 HA ASN A 11 7.061 -12.274 -0.619 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.194 -10.408 -0.878 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.916 -10.494 0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.014 -13.422 0.753 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.873 -11.738 1.269 1.00 0.00 H new ATOM 151 N GLU A 12 5.966 -9.750 1.045 1.00 0.00 N ATOM 152 CA GLU A 12 5.155 -9.419 2.244 1.00 0.00 C ATOM 153 C GLU A 12 3.979 -10.398 2.343 1.00 0.00 C ATOM 154 O GLU A 12 3.583 -10.804 3.418 1.00 0.00 O ATOM 155 CB GLU A 12 4.671 -7.982 2.034 1.00 0.00 C ATOM 156 CG GLU A 12 3.905 -7.873 0.713 1.00 0.00 C ATOM 157 CD GLU A 12 2.406 -8.061 0.965 1.00 0.00 C ATOM 158 OE1 GLU A 12 2.005 -8.032 2.117 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.683 -8.231 -0.004 1.00 0.00 O ATOM 0 H GLU A 12 6.088 -8.990 0.375 1.00 0.00 H new ATOM 0 HA GLU A 12 5.721 -9.501 3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.029 -7.682 2.862 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.522 -7.301 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.087 -6.900 0.256 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.262 -8.627 0.012 1.00 0.00 H new ATOM 166 N CYS A 13 3.435 -10.797 1.219 1.00 0.00 N ATOM 167 CA CYS A 13 2.306 -11.768 1.225 1.00 0.00 C ATOM 168 C CYS A 13 2.840 -13.208 1.308 1.00 0.00 C ATOM 169 O CYS A 13 2.121 -14.155 1.057 1.00 0.00 O ATOM 170 CB CYS A 13 1.597 -11.533 -0.116 1.00 0.00 C ATOM 171 SG CYS A 13 2.408 -12.487 -1.426 1.00 0.00 S ATOM 0 H CYS A 13 3.730 -10.487 0.293 1.00 0.00 H new ATOM 0 HA CYS A 13 1.640 -11.632 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.550 -11.825 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.615 -10.472 -0.364 1.00 0.00 H new ATOM 0 HG CYS A 13 1.585 -12.645 -2.420 1.00 0.00 H new ATOM 176 N ARG A 14 4.101 -13.375 1.635 1.00 0.00 N ATOM 177 CA ARG A 14 4.697 -14.744 1.712 1.00 0.00 C ATOM 178 C ARG A 14 3.736 -15.731 2.388 1.00 0.00 C ATOM 179 O ARG A 14 3.351 -15.561 3.528 1.00 0.00 O ATOM 180 CB ARG A 14 5.968 -14.564 2.540 1.00 0.00 C ATOM 181 CG ARG A 14 7.169 -14.376 1.607 1.00 0.00 C ATOM 182 CD ARG A 14 8.049 -15.629 1.634 1.00 0.00 C ATOM 183 NE ARG A 14 7.767 -16.327 0.349 1.00 0.00 N ATOM 184 CZ ARG A 14 8.691 -17.057 -0.213 1.00 0.00 C ATOM 185 NH1 ARG A 14 8.970 -18.238 0.266 1.00 0.00 N ATOM 186 NH2 ARG A 14 9.336 -16.606 -1.253 1.00 0.00 N ATOM 0 H ARG A 14 4.745 -12.615 1.853 1.00 0.00 H new ATOM 0 HA ARG A 14 4.902 -15.158 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.867 -13.700 3.197 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.124 -15.433 3.179 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.825 -14.184 0.591 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.749 -13.507 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.104 -15.368 1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.808 -16.262 2.488 1.00 0.00 H new ATOM 0 HE ARG A 14 6.852 -16.234 -0.092 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.466 -18.590 1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.692 -18.809 -0.173 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.118 -15.682 -1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.058 -17.177 -1.692 1.00 0.00 H new ATOM 200 N GLY A 15 3.347 -16.755 1.677 1.00 0.00 N ATOM 201 CA GLY A 15 2.405 -17.761 2.245 1.00 0.00 C ATOM 202 C GLY A 15 1.467 -18.237 1.136 1.00 0.00 C ATOM 203 O GLY A 15 1.293 -19.420 0.918 1.00 0.00 O ATOM 0 H GLY A 15 3.644 -16.939 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.958 -18.604 2.660 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.832 -17.323 3.062 1.00 0.00 H new ATOM 207 N CYS A 16 0.868 -17.316 0.429 1.00 0.00 N ATOM 208 CA CYS A 16 -0.055 -17.693 -0.678 1.00 0.00 C ATOM 209 C CYS A 16 0.749 -18.155 -1.901 1.00 0.00 C ATOM 210 O CYS A 16 1.846 -18.664 -1.772 1.00 0.00 O ATOM 211 CB CYS A 16 -0.833 -16.408 -0.982 1.00 0.00 C ATOM 212 SG CYS A 16 0.303 -15.107 -1.532 1.00 0.00 S ATOM 0 H CYS A 16 0.980 -16.312 0.573 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.718 -18.517 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.579 -16.599 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.370 -16.080 -0.092 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.297 -14.344 -2.397 1.00 0.00 H new ATOM 217 N ARG A 17 0.219 -17.983 -3.085 1.00 0.00 N ATOM 218 CA ARG A 17 0.963 -18.414 -4.305 1.00 0.00 C ATOM 219 C ARG A 17 0.362 -17.767 -5.558 1.00 0.00 C ATOM 220 O ARG A 17 0.062 -18.435 -6.529 1.00 0.00 O ATOM 221 CB ARG A 17 0.809 -19.936 -4.345 1.00 0.00 C ATOM 222 CG ARG A 17 -0.673 -20.305 -4.472 1.00 0.00 C ATOM 223 CD ARG A 17 -0.933 -20.918 -5.851 1.00 0.00 C ATOM 224 NE ARG A 17 -1.120 -22.374 -5.598 1.00 0.00 N ATOM 225 CZ ARG A 17 -2.322 -22.877 -5.539 1.00 0.00 C ATOM 226 NH1 ARG A 17 -3.200 -22.577 -6.458 1.00 0.00 N ATOM 227 NH2 ARG A 17 -2.647 -23.681 -4.565 1.00 0.00 N ATOM 0 H ARG A 17 -0.694 -17.564 -3.259 1.00 0.00 H new ATOM 0 HA ARG A 17 2.011 -18.114 -4.277 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.368 -20.345 -5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.227 -20.377 -3.440 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.950 -21.012 -3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.292 -19.419 -4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.817 -20.482 -6.316 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.096 -20.739 -6.526 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.308 -22.978 -5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.946 -21.950 -7.221 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.140 -22.970 -6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.961 -23.917 -3.848 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.587 -24.074 -4.520 1.00 0.00 H new ATOM 241 N TYR A 18 0.193 -16.471 -5.546 1.00 0.00 N ATOM 242 CA TYR A 18 -0.380 -15.773 -6.735 1.00 0.00 C ATOM 243 C TYR A 18 0.352 -14.447 -6.965 1.00 0.00 C ATOM 244 O TYR A 18 1.496 -14.286 -6.589 1.00 0.00 O ATOM 245 CB TYR A 18 -1.847 -15.517 -6.384 1.00 0.00 C ATOM 246 CG TYR A 18 -2.586 -16.829 -6.291 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.998 -17.478 -7.459 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.860 -17.392 -5.041 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.689 -18.691 -7.378 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.549 -18.608 -4.959 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.964 -19.258 -6.128 1.00 0.00 C ATOM 252 OH TYR A 18 -4.645 -20.456 -6.048 1.00 0.00 O ATOM 0 H TYR A 18 0.428 -15.863 -4.761 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.279 -16.362 -7.647 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.916 -14.982 -5.437 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.307 -14.883 -7.142 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.783 -17.043 -8.424 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.541 -16.890 -4.140 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.011 -19.190 -8.280 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.760 -19.045 -3.994 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.752 -20.709 -5.107 1.00 0.00 H new ATOM 262 N LYS A 19 -0.304 -13.494 -7.572 1.00 0.00 N ATOM 263 CA LYS A 19 0.346 -12.173 -7.818 1.00 0.00 C ATOM 264 C LYS A 19 0.099 -11.263 -6.613 1.00 0.00 C ATOM 265 O LYS A 19 -0.968 -11.274 -6.033 1.00 0.00 O ATOM 266 CB LYS A 19 -0.334 -11.613 -9.074 1.00 0.00 C ATOM 267 CG LYS A 19 -0.342 -12.671 -10.184 1.00 0.00 C ATOM 268 CD LYS A 19 1.062 -12.805 -10.775 1.00 0.00 C ATOM 269 CE LYS A 19 0.967 -13.332 -12.209 1.00 0.00 C ATOM 270 NZ LYS A 19 1.146 -12.132 -13.073 1.00 0.00 N ATOM 0 H LYS A 19 -1.264 -13.573 -7.909 1.00 0.00 H new ATOM 0 HA LYS A 19 1.424 -12.251 -7.957 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.355 -11.312 -8.841 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.192 -10.721 -9.415 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.672 -13.630 -9.784 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.050 -12.390 -10.963 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.566 -11.838 -10.765 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.661 -13.483 -10.167 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.736 -14.079 -12.407 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.004 -13.809 -12.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.093 -12.413 -14.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.396 -11.441 -12.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.074 -11.703 -12.883 1.00 0.00 H new ATOM 284 N CYS A 20 1.075 -10.490 -6.217 1.00 0.00 N ATOM 285 CA CYS A 20 0.876 -9.604 -5.031 1.00 0.00 C ATOM 286 C CYS A 20 1.127 -8.140 -5.389 1.00 0.00 C ATOM 287 O CYS A 20 1.961 -7.817 -6.213 1.00 0.00 O ATOM 288 CB CYS A 20 1.892 -10.088 -3.996 1.00 0.00 C ATOM 289 SG CYS A 20 1.633 -11.850 -3.684 1.00 0.00 S ATOM 0 H CYS A 20 1.993 -10.433 -6.658 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.147 -9.656 -4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.906 -9.916 -4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.783 -9.523 -3.070 1.00 0.00 H new ATOM 0 HG CYS A 20 2.593 -12.303 -2.933 1.00 0.00 H new ATOM 294 N ARG A 21 0.402 -7.256 -4.763 1.00 0.00 N ATOM 295 CA ARG A 21 0.567 -5.802 -5.033 1.00 0.00 C ATOM 296 C ARG A 21 -0.140 -5.022 -3.936 1.00 0.00 C ATOM 297 O ARG A 21 -0.801 -5.589 -3.088 1.00 0.00 O ATOM 298 CB ARG A 21 -0.100 -5.562 -6.387 1.00 0.00 C ATOM 299 CG ARG A 21 0.908 -4.938 -7.356 1.00 0.00 C ATOM 300 CD ARG A 21 0.218 -3.853 -8.187 1.00 0.00 C ATOM 301 NE ARG A 21 -0.784 -4.578 -9.018 1.00 0.00 N ATOM 302 CZ ARG A 21 -1.637 -3.906 -9.741 1.00 0.00 C ATOM 303 NH1 ARG A 21 -2.363 -2.971 -9.192 1.00 0.00 N ATOM 304 NH2 ARG A 21 -1.763 -4.168 -11.014 1.00 0.00 N ATOM 0 H ARG A 21 -0.307 -7.483 -4.066 1.00 0.00 H new ATOM 0 HA ARG A 21 1.610 -5.486 -5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.473 -6.503 -6.791 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.960 -4.903 -6.268 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.743 -4.510 -6.802 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.320 -5.705 -8.011 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.262 -3.112 -7.547 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.935 -3.319 -8.811 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.803 -5.598 -9.022 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.263 -2.766 -8.198 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.030 -2.445 -9.757 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.194 -4.898 -11.443 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.430 -3.643 -11.579 1.00 0.00 H new ATOM 318 N ALA A 22 -0.008 -3.733 -3.938 1.00 0.00 N ATOM 319 CA ALA A 22 -0.675 -2.931 -2.885 1.00 0.00 C ATOM 320 C ALA A 22 -1.296 -1.678 -3.501 1.00 0.00 C ATOM 321 O ALA A 22 -0.950 -1.279 -4.596 1.00 0.00 O ATOM 322 CB ALA A 22 0.445 -2.578 -1.912 1.00 0.00 C ATOM 0 H ALA A 22 0.531 -3.200 -4.620 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.487 -3.463 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.042 -1.981 -1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.881 -3.493 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.213 -2.007 -2.433 1.00 0.00 H new ATOM 328 N GLU A 23 -2.219 -1.062 -2.816 1.00 0.00 N ATOM 329 CA GLU A 23 -2.870 0.155 -3.378 1.00 0.00 C ATOM 330 C GLU A 23 -3.023 1.233 -2.304 1.00 0.00 C ATOM 331 O GLU A 23 -3.265 0.941 -1.148 1.00 0.00 O ATOM 332 CB GLU A 23 -4.245 -0.323 -3.847 1.00 0.00 C ATOM 333 CG GLU A 23 -4.093 -1.146 -5.128 1.00 0.00 C ATOM 334 CD GLU A 23 -4.603 -2.569 -4.890 1.00 0.00 C ATOM 335 OE1 GLU A 23 -4.029 -3.253 -4.059 1.00 0.00 O ATOM 336 OE2 GLU A 23 -5.559 -2.951 -5.546 1.00 0.00 O ATOM 0 H GLU A 23 -2.550 -1.347 -1.894 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.284 0.597 -4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.716 -0.925 -3.070 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.896 0.532 -4.027 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.652 -0.680 -5.940 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.047 -1.171 -5.434 1.00 0.00 H new ATOM 343 N GLN A 24 -2.897 2.478 -2.683 1.00 0.00 N ATOM 344 CA GLN A 24 -3.050 3.577 -1.695 1.00 0.00 C ATOM 345 C GLN A 24 -4.532 3.865 -1.479 1.00 0.00 C ATOM 346 O GLN A 24 -4.995 4.973 -1.661 1.00 0.00 O ATOM 347 CB GLN A 24 -2.352 4.786 -2.317 1.00 0.00 C ATOM 348 CG GLN A 24 -1.732 5.637 -1.208 1.00 0.00 C ATOM 349 CD GLN A 24 -1.232 6.958 -1.795 1.00 0.00 C ATOM 350 OE1 GLN A 24 -1.872 7.982 -1.646 1.00 0.00 O ATOM 351 NE2 GLN A 24 -0.110 6.983 -2.460 1.00 0.00 N ATOM 0 H GLN A 24 -2.694 2.778 -3.637 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.620 3.327 -0.725 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.580 4.457 -3.013 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.066 5.378 -2.889 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.469 5.830 -0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.907 5.099 -0.741 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.428 6.125 -2.586 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.230 7.860 -2.854 1.00 0.00 H new ATOM 360 N VAL A 25 -5.272 2.866 -1.092 1.00 0.00 N ATOM 361 CA VAL A 25 -6.737 3.046 -0.858 1.00 0.00 C ATOM 362 C VAL A 25 -6.997 4.278 0.028 1.00 0.00 C ATOM 363 O VAL A 25 -6.784 4.235 1.224 1.00 0.00 O ATOM 364 CB VAL A 25 -7.186 1.755 -0.157 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.209 1.394 0.964 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.581 1.950 0.435 1.00 0.00 C ATOM 0 H VAL A 25 -4.924 1.922 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.286 3.216 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.206 0.948 -0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.539 0.477 1.453 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.214 1.244 0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.178 2.203 1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.897 1.033 0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.559 2.765 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.284 2.192 -0.362 1.00 0.00 H new ATOM 376 N PRO A 26 -7.448 5.342 -0.591 1.00 0.00 N ATOM 377 CA PRO A 26 -7.733 6.585 0.154 1.00 0.00 C ATOM 378 C PRO A 26 -9.140 6.540 0.755 1.00 0.00 C ATOM 379 O PRO A 26 -10.114 6.324 0.061 1.00 0.00 O ATOM 380 CB PRO A 26 -7.640 7.666 -0.916 1.00 0.00 C ATOM 381 CG PRO A 26 -7.937 6.977 -2.217 1.00 0.00 C ATOM 382 CD PRO A 26 -7.734 5.492 -2.024 1.00 0.00 C ATOM 0 HA PRO A 26 -7.051 6.751 0.988 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.354 8.468 -0.726 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.649 8.119 -0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.960 7.183 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.281 7.351 -3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.622 4.929 -2.312 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.910 5.122 -2.634 1.00 0.00 H new ATOM 390 N VAL A 27 -9.256 6.748 2.040 1.00 0.00 N ATOM 391 CA VAL A 27 -10.601 6.724 2.683 1.00 0.00 C ATOM 392 C VAL A 27 -11.233 8.118 2.622 1.00 0.00 C ATOM 393 O VAL A 27 -12.193 8.345 1.912 1.00 0.00 O ATOM 394 CB VAL A 27 -10.342 6.306 4.132 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.657 6.322 4.915 1.00 0.00 C ATOM 396 CG2 VAL A 27 -9.755 4.893 4.156 1.00 0.00 C ATOM 0 H VAL A 27 -8.477 6.933 2.672 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.290 6.041 2.185 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.640 7.003 4.589 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.470 6.024 5.947 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.078 7.327 4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.361 5.626 4.458 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.570 4.593 5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.459 4.199 3.697 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.817 4.879 3.600 1.00 0.00 H new ATOM 406 N GLU A 28 -10.698 9.054 3.361 1.00 0.00 N ATOM 407 CA GLU A 28 -11.262 10.434 3.347 1.00 0.00 C ATOM 408 C GLU A 28 -11.079 11.065 1.964 1.00 0.00 C ATOM 409 O GLU A 28 -9.973 11.339 1.539 1.00 0.00 O ATOM 410 CB GLU A 28 -10.458 11.206 4.395 1.00 0.00 C ATOM 411 CG GLU A 28 -11.115 11.042 5.766 1.00 0.00 C ATOM 412 CD GLU A 28 -10.044 11.117 6.856 1.00 0.00 C ATOM 413 OE1 GLU A 28 -9.569 12.210 7.118 1.00 0.00 O ATOM 414 OE2 GLU A 28 -9.719 10.080 7.411 1.00 0.00 O ATOM 0 H GLU A 28 -9.894 8.921 3.974 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.330 10.443 3.565 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.432 10.838 4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.410 12.261 4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.861 11.822 5.920 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.637 10.087 5.819 1.00 0.00 H new ATOM 421 N GLY A 29 -12.153 11.301 1.258 1.00 0.00 N ATOM 422 CA GLY A 29 -12.039 11.915 -0.098 1.00 0.00 C ATOM 423 C GLY A 29 -11.250 13.223 -0.005 1.00 0.00 C ATOM 424 O GLY A 29 -10.907 13.675 1.070 1.00 0.00 O ATOM 0 H GLY A 29 -13.105 11.095 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.541 11.226 -0.780 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -13.031 12.105 -0.507 1.00 0.00 H new ATOM 428 N ASN A 30 -10.957 13.832 -1.123 1.00 0.00 N ATOM 429 CA ASN A 30 -10.188 15.108 -1.098 1.00 0.00 C ATOM 430 C ASN A 30 -11.081 16.269 -0.650 1.00 0.00 C ATOM 431 O ASN A 30 -10.601 17.318 -0.265 1.00 0.00 O ATOM 432 CB ASN A 30 -9.710 15.319 -2.538 1.00 0.00 C ATOM 433 CG ASN A 30 -10.916 15.406 -3.477 1.00 0.00 C ATOM 434 OD1 ASN A 30 -11.537 16.444 -3.591 1.00 0.00 O ATOM 435 ND2 ASN A 30 -11.274 14.352 -4.158 1.00 0.00 N ATOM 0 H ASN A 30 -11.217 13.500 -2.052 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.356 15.066 -0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.119 16.232 -2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.061 14.497 -2.840 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.076 14.399 -4.787 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.752 13.481 -4.062 1.00 0.00 H new ATOM 442 N ASP A 31 -12.374 16.093 -0.697 1.00 0.00 N ATOM 443 CA ASP A 31 -13.293 17.190 -0.275 1.00 0.00 C ATOM 444 C ASP A 31 -13.034 17.570 1.189 1.00 0.00 C ATOM 445 O ASP A 31 -12.724 18.708 1.481 1.00 0.00 O ATOM 446 CB ASP A 31 -14.705 16.626 -0.453 1.00 0.00 C ATOM 447 CG ASP A 31 -15.322 17.180 -1.739 1.00 0.00 C ATOM 448 OD1 ASP A 31 -15.124 18.353 -2.011 1.00 0.00 O ATOM 449 OD2 ASP A 31 -15.980 16.420 -2.431 1.00 0.00 O ATOM 0 H ASP A 31 -12.834 15.238 -1.009 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.147 18.096 -0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -14.670 15.537 -0.494 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -15.324 16.893 0.403 1.00 0.00 H new ATOM 454 N PRO A 32 -13.161 16.606 2.069 1.00 0.00 N ATOM 455 CA PRO A 32 -12.925 16.866 3.510 1.00 0.00 C ATOM 456 C PRO A 32 -11.426 17.004 3.783 1.00 0.00 C ATOM 457 O PRO A 32 -10.635 17.183 2.877 1.00 0.00 O ATOM 458 CB PRO A 32 -13.485 15.623 4.197 1.00 0.00 C ATOM 459 CG PRO A 32 -13.410 14.544 3.166 1.00 0.00 C ATOM 460 CD PRO A 32 -13.532 15.206 1.817 1.00 0.00 C ATOM 0 HA PRO A 32 -13.390 17.787 3.861 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -12.903 15.365 5.081 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -14.512 15.783 4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.468 14.002 3.245 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.209 13.817 3.311 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.870 14.744 1.085 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -14.546 15.127 1.424 1.00 0.00 H new ATOM 468 N ILE A 33 -11.029 16.918 5.024 1.00 0.00 N ATOM 469 CA ILE A 33 -9.579 17.038 5.358 1.00 0.00 C ATOM 470 C ILE A 33 -8.779 15.939 4.650 1.00 0.00 C ATOM 471 O ILE A 33 -9.221 14.813 4.537 1.00 0.00 O ATOM 472 CB ILE A 33 -9.507 16.866 6.878 1.00 0.00 C ATOM 473 CG1 ILE A 33 -8.053 16.997 7.339 1.00 0.00 C ATOM 474 CG2 ILE A 33 -10.042 15.485 7.268 1.00 0.00 C ATOM 475 CD1 ILE A 33 -8.010 17.111 8.863 1.00 0.00 C ATOM 0 H ILE A 33 -11.646 16.770 5.822 1.00 0.00 H new ATOM 0 HA ILE A 33 -9.158 17.991 5.037 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.112 17.636 7.356 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.477 16.131 7.012 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -7.594 17.875 6.885 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.989 15.367 8.350 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.078 15.391 6.943 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.440 14.713 6.789 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.975 17.204 9.192 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.572 17.991 9.178 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.453 16.220 9.307 1.00 0.00 H new ATOM 487 N ASN A 34 -7.605 16.260 4.173 1.00 0.00 N ATOM 488 CA ASN A 34 -6.775 15.236 3.474 1.00 0.00 C ATOM 489 C ASN A 34 -5.841 14.544 4.475 1.00 0.00 C ATOM 490 O ASN A 34 -6.138 14.453 5.650 1.00 0.00 O ATOM 491 CB ASN A 34 -5.975 16.024 2.432 1.00 0.00 C ATOM 492 CG ASN A 34 -6.938 16.689 1.448 1.00 0.00 C ATOM 493 OD1 ASN A 34 -7.778 16.035 0.865 1.00 0.00 O ATOM 494 ND2 ASN A 34 -6.849 17.974 1.235 1.00 0.00 N ATOM 0 H ASN A 34 -7.185 17.187 4.237 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.376 14.452 3.013 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.361 16.779 2.923 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.296 15.358 1.899 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.485 18.427 0.579 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.143 18.524 1.724 1.00 0.00 H new ATOM 501 N SER A 35 -4.714 14.052 4.021 1.00 0.00 N ATOM 502 CA SER A 35 -3.763 13.363 4.947 1.00 0.00 C ATOM 503 C SER A 35 -4.454 12.186 5.641 1.00 0.00 C ATOM 504 O SER A 35 -4.769 12.239 6.814 1.00 0.00 O ATOM 505 CB SER A 35 -3.344 14.425 5.963 1.00 0.00 C ATOM 506 OG SER A 35 -1.941 14.632 5.874 1.00 0.00 O ATOM 0 H SER A 35 -4.412 14.098 3.048 1.00 0.00 H new ATOM 0 HA SER A 35 -2.902 12.953 4.419 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.874 15.358 5.771 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.613 14.107 6.970 1.00 0.00 H new ATOM 0 HG SER A 35 -1.669 15.314 6.523 1.00 0.00 H new ATOM 512 N ALA A 36 -4.690 11.120 4.921 1.00 0.00 N ATOM 513 CA ALA A 36 -5.356 9.932 5.528 1.00 0.00 C ATOM 514 C ALA A 36 -5.420 8.791 4.511 1.00 0.00 C ATOM 515 O ALA A 36 -6.444 8.159 4.335 1.00 0.00 O ATOM 516 CB ALA A 36 -6.765 10.401 5.891 1.00 0.00 C ATOM 0 H ALA A 36 -4.449 11.022 3.935 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.817 9.559 6.399 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.317 9.578 6.344 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.702 11.228 6.598 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.282 10.732 4.990 1.00 0.00 H new ATOM 522 N TYR A 37 -4.333 8.526 3.841 1.00 0.00 N ATOM 523 CA TYR A 37 -4.323 7.428 2.830 1.00 0.00 C ATOM 524 C TYR A 37 -3.315 6.352 3.241 1.00 0.00 C ATOM 525 O TYR A 37 -2.216 6.650 3.666 1.00 0.00 O ATOM 526 CB TYR A 37 -3.897 8.095 1.516 1.00 0.00 C ATOM 527 CG TYR A 37 -4.722 9.343 1.278 1.00 0.00 C ATOM 528 CD1 TYR A 37 -6.106 9.326 1.500 1.00 0.00 C ATOM 529 CD2 TYR A 37 -4.100 10.518 0.837 1.00 0.00 C ATOM 530 CE1 TYR A 37 -6.864 10.482 1.281 1.00 0.00 C ATOM 531 CE2 TYR A 37 -4.860 11.674 0.618 1.00 0.00 C ATOM 532 CZ TYR A 37 -6.243 11.656 0.841 1.00 0.00 C ATOM 533 OH TYR A 37 -6.991 12.794 0.626 1.00 0.00 O ATOM 0 H TYR A 37 -3.449 9.023 3.949 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.293 6.940 2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.838 8.351 1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.027 7.400 0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.587 8.421 1.840 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.034 10.533 0.666 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -7.930 10.468 1.452 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.380 12.579 0.277 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.405 13.519 0.324 1.00 0.00 H new ATOM 543 N HIS A 38 -3.680 5.102 3.125 1.00 0.00 N ATOM 544 CA HIS A 38 -2.744 4.010 3.518 1.00 0.00 C ATOM 545 C HIS A 38 -2.472 3.082 2.337 1.00 0.00 C ATOM 546 O HIS A 38 -3.111 3.160 1.308 1.00 0.00 O ATOM 547 CB HIS A 38 -3.447 3.230 4.638 1.00 0.00 C ATOM 548 CG HIS A 38 -4.945 3.307 4.487 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.660 2.379 3.746 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.872 4.195 4.973 1.00 0.00 C ATOM 551 CE1 HIS A 38 -6.959 2.726 3.808 1.00 0.00 C ATOM 552 NE2 HIS A 38 -7.143 3.826 4.544 1.00 0.00 N ATOM 0 H HIS A 38 -4.586 4.791 2.775 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.786 4.415 3.843 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.128 2.188 4.617 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.154 3.633 5.607 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -5.273 1.579 3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.649 5.050 5.594 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.755 2.182 3.322 1.00 0.00 H new ATOM 560 N TYR A 39 -1.528 2.196 2.491 1.00 0.00 N ATOM 561 CA TYR A 39 -1.198 1.242 1.395 1.00 0.00 C ATOM 562 C TYR A 39 -1.397 -0.193 1.886 1.00 0.00 C ATOM 563 O TYR A 39 -0.673 -0.672 2.738 1.00 0.00 O ATOM 564 CB TYR A 39 0.279 1.497 1.079 1.00 0.00 C ATOM 565 CG TYR A 39 0.405 2.176 -0.264 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.154 1.585 -1.403 1.00 0.00 C ATOM 567 CD2 TYR A 39 1.085 3.395 -0.370 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.034 2.213 -2.647 1.00 0.00 C ATOM 569 CE2 TYR A 39 1.205 4.023 -1.614 1.00 0.00 C ATOM 570 CZ TYR A 39 0.646 3.433 -2.753 1.00 0.00 C ATOM 571 OH TYR A 39 0.765 4.052 -3.981 1.00 0.00 O ATOM 0 H TYR A 39 -0.966 2.091 3.336 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.830 1.378 0.518 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.724 2.120 1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.827 0.555 1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.678 0.644 -1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.517 3.851 0.509 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.466 1.757 -3.526 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.729 4.964 -1.695 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.010 3.827 -4.537 1.00 0.00 H new ATOM 581 N ARG A 40 -2.370 -0.885 1.358 1.00 0.00 N ATOM 582 CA ARG A 40 -2.607 -2.292 1.803 1.00 0.00 C ATOM 583 C ARG A 40 -1.993 -3.272 0.801 1.00 0.00 C ATOM 584 O ARG A 40 -2.037 -3.061 -0.393 1.00 0.00 O ATOM 585 CB ARG A 40 -4.132 -2.453 1.864 1.00 0.00 C ATOM 586 CG ARG A 40 -4.754 -2.107 0.508 1.00 0.00 C ATOM 587 CD ARG A 40 -6.203 -2.598 0.474 1.00 0.00 C ATOM 588 NE ARG A 40 -6.479 -2.895 -0.959 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.707 -3.072 -1.363 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.638 -2.228 -1.008 1.00 0.00 N ATOM 591 NH2 ARG A 40 -8.005 -4.090 -2.123 1.00 0.00 N ATOM 0 H ARG A 40 -3.009 -0.541 0.641 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.148 -2.500 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.386 -3.477 2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.543 -1.804 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.719 -1.030 0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.182 -2.571 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.333 -3.486 1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.885 -1.840 0.858 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.709 -2.960 -1.624 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.405 -1.431 -0.415 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.598 -2.366 -1.323 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.278 -4.748 -2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.965 -4.227 -2.438 1.00 0.00 H new ATOM 605 N CYS A 41 -1.412 -4.340 1.284 1.00 0.00 N ATOM 606 CA CYS A 41 -0.785 -5.336 0.370 1.00 0.00 C ATOM 607 C CYS A 41 -1.759 -6.490 0.121 1.00 0.00 C ATOM 608 O CYS A 41 -2.275 -7.079 1.051 1.00 0.00 O ATOM 609 CB CYS A 41 0.470 -5.854 1.095 1.00 0.00 C ATOM 610 SG CYS A 41 1.064 -4.668 2.336 1.00 0.00 S ATOM 0 H CYS A 41 -1.346 -4.564 2.277 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.532 -4.894 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.245 -6.805 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.258 -6.045 0.367 1.00 0.00 H new ATOM 0 HG CYS A 41 2.062 -3.993 1.848 1.00 0.00 H new ATOM 615 N VAL A 42 -2.025 -6.818 -1.117 1.00 0.00 N ATOM 616 CA VAL A 42 -2.974 -7.926 -1.394 1.00 0.00 C ATOM 617 C VAL A 42 -2.368 -8.947 -2.360 1.00 0.00 C ATOM 618 O VAL A 42 -1.539 -8.625 -3.188 1.00 0.00 O ATOM 619 CB VAL A 42 -4.188 -7.262 -2.033 1.00 0.00 C ATOM 620 CG1 VAL A 42 -5.044 -6.604 -0.949 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.743 -6.200 -3.047 1.00 0.00 C ATOM 0 H VAL A 42 -1.627 -6.367 -1.941 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.226 -8.469 -0.483 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.772 -8.023 -2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.911 -6.130 -1.408 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.378 -7.361 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.454 -5.852 -0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.621 -5.734 -3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.148 -5.440 -2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.144 -6.670 -3.827 1.00 0.00 H new ATOM 631 N CYS A 43 -2.793 -10.177 -2.258 1.00 0.00 N ATOM 632 CA CYS A 43 -2.277 -11.238 -3.155 1.00 0.00 C ATOM 633 C CYS A 43 -3.420 -11.806 -4.002 1.00 0.00 C ATOM 634 O CYS A 43 -4.160 -12.666 -3.563 1.00 0.00 O ATOM 635 CB CYS A 43 -1.720 -12.306 -2.214 1.00 0.00 C ATOM 636 SG CYS A 43 -1.068 -13.691 -3.184 1.00 0.00 S ATOM 0 H CYS A 43 -3.486 -10.491 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.520 -10.871 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.932 -11.882 -1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.503 -12.657 -1.541 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.238 -14.377 -2.457 1.00 0.00 H new ATOM 641 N HIS A 44 -3.568 -11.337 -5.212 1.00 0.00 N ATOM 642 CA HIS A 44 -4.665 -11.857 -6.085 1.00 0.00 C ATOM 643 C HIS A 44 -4.092 -12.427 -7.379 1.00 0.00 C ATOM 644 O HIS A 44 -2.909 -12.339 -7.641 1.00 0.00 O ATOM 645 CB HIS A 44 -5.582 -10.664 -6.392 1.00 0.00 C ATOM 646 CG HIS A 44 -4.775 -9.401 -6.539 1.00 0.00 C ATOM 647 ND1 HIS A 44 -3.749 -9.282 -7.461 1.00 0.00 N ATOM 648 CD2 HIS A 44 -4.833 -8.195 -5.885 1.00 0.00 C ATOM 649 CE1 HIS A 44 -3.234 -8.045 -7.340 1.00 0.00 C ATOM 650 NE2 HIS A 44 -3.859 -7.340 -6.392 1.00 0.00 N ATOM 0 H HIS A 44 -2.980 -10.619 -5.634 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.212 -12.659 -5.589 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.141 -10.854 -7.308 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.313 -10.544 -5.592 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.529 -7.948 -5.097 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.416 -7.668 -7.936 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.664 -6.382 -6.102 1.00 0.00 H new ATOM 658 N ARG A 45 -4.928 -13.018 -8.185 1.00 0.00 N ATOM 659 CA ARG A 45 -4.451 -13.604 -9.465 1.00 0.00 C ATOM 660 C ARG A 45 -4.643 -12.608 -10.612 1.00 0.00 C ATOM 661 O ARG A 45 -4.702 -13.048 -11.748 1.00 0.00 O ATOM 662 CB ARG A 45 -5.317 -14.845 -9.679 1.00 0.00 C ATOM 663 CG ARG A 45 -4.641 -15.771 -10.692 1.00 0.00 C ATOM 664 CD ARG A 45 -5.705 -16.597 -11.419 1.00 0.00 C ATOM 665 NE ARG A 45 -5.084 -17.937 -11.613 1.00 0.00 N ATOM 666 CZ ARG A 45 -5.838 -18.978 -11.843 1.00 0.00 C ATOM 667 NH1 ARG A 45 -6.693 -19.377 -10.939 1.00 0.00 N ATOM 668 NH2 ARG A 45 -5.738 -19.621 -12.974 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.727 -11.424 -10.334 1.00 0.00 O ATOM 0 H ARG A 45 -5.928 -13.120 -8.010 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.389 -13.848 -9.436 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.462 -15.367 -8.733 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.304 -14.555 -10.038 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.067 -15.185 -11.410 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.937 -16.431 -10.184 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.620 -16.667 -10.831 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.973 -16.144 -12.373 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.070 -18.041 -11.566 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.771 -18.875 -10.054 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.282 -20.190 -11.118 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.070 -19.311 -13.680 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.328 -20.434 -13.152 1.00 0.00 H new