USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 193 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 11 CYS SG : rot -152:sc= 0.439 USER MOD Set 1.2: A 14 CYS SG : rot 147:sc= 0.424 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.17 K(o=-0.21,f=-2.5) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0979 K(o=-0.21,f=-2.9) USER MOD Single : A 9 LYS NZ :NH3+ -116:sc= 0.368 (180deg=-0.00698) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0468 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0365 X(o=-0.037,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.998 2.792 -1.193 1.00 0.00 N ATOM 112 CA LYS A 9 -4.770 2.438 -0.493 1.00 0.00 C ATOM 113 C LYS A 9 -5.034 1.394 0.589 1.00 0.00 C ATOM 114 O LYS A 9 -4.521 1.495 1.703 1.00 0.00 O ATOM 115 CB LYS A 9 -4.142 3.685 0.129 1.00 0.00 C ATOM 116 CG LYS A 9 -5.146 4.593 0.824 1.00 0.00 C ATOM 117 CD LYS A 9 -5.790 3.906 2.018 1.00 0.00 C ATOM 118 CE LYS A 9 -6.589 4.886 2.860 1.00 0.00 C ATOM 119 NZ LYS A 9 -5.709 5.734 3.712 1.00 0.00 N ATOM 0 HA LYS A 9 -4.079 2.010 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.383 3.378 0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.632 4.251 -0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.646 5.504 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.918 4.892 0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.444 3.106 1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.018 3.442 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.185 5.523 2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.286 4.337 3.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.901 5.535 4.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.713 5.522 3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.898 6.738 3.516 1.00 0.00 H new ATOM 133 N TYR A 10 -5.835 0.392 0.251 1.00 0.00 N ATOM 134 CA TYR A 10 -6.165 -0.672 1.191 1.00 0.00 C ATOM 135 C TYR A 10 -6.212 -2.018 0.481 1.00 0.00 C ATOM 136 O TYR A 10 -6.879 -2.165 -0.543 1.00 0.00 O ATOM 137 CB TYR A 10 -7.511 -0.389 1.863 1.00 0.00 C ATOM 138 CG TYR A 10 -7.757 -1.217 3.104 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.877 -2.599 3.028 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.871 -0.615 4.351 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.103 -3.358 4.161 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.096 -1.368 5.488 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.212 -2.739 5.387 1.00 0.00 C ATOM 144 OH TYR A 10 -8.436 -3.492 6.518 1.00 0.00 O ATOM 0 H TYR A 10 -6.268 0.293 -0.667 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.388 -0.707 1.955 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.561 0.668 2.126 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.311 -0.577 1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.792 -3.088 2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.782 0.458 4.433 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.194 -4.432 4.085 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.181 -0.886 6.451 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.486 -2.902 7.299 1.00 0.00 H new ATOM 154 N CYS A 11 -5.501 -3.000 1.026 1.00 0.00 N ATOM 155 CA CYS A 11 -5.472 -4.330 0.428 1.00 0.00 C ATOM 156 C CYS A 11 -6.659 -5.166 0.894 1.00 0.00 C ATOM 157 O CYS A 11 -6.886 -5.332 2.093 1.00 0.00 O ATOM 158 CB CYS A 11 -4.162 -5.048 0.756 1.00 0.00 C ATOM 159 SG CYS A 11 -3.859 -6.516 -0.279 1.00 0.00 S ATOM 0 H CYS A 11 -4.942 -2.902 1.873 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.540 -4.207 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.334 -4.350 0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.174 -5.348 1.804 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.123 -7.364 0.376 1.00 0.00 H new ATOM 164 N SER A 12 -7.410 -5.692 -0.069 1.00 0.00 N ATOM 165 CA SER A 12 -8.577 -6.519 0.221 1.00 0.00 C ATOM 166 C SER A 12 -8.192 -7.984 0.417 1.00 0.00 C ATOM 167 O SER A 12 -9.033 -8.875 0.300 1.00 0.00 O ATOM 168 CB SER A 12 -9.603 -6.398 -0.908 1.00 0.00 C ATOM 169 OG SER A 12 -8.965 -6.202 -2.159 1.00 0.00 O ATOM 0 H SER A 12 -7.229 -5.559 -1.064 1.00 0.00 H new ATOM 0 HA SER A 12 -9.016 -6.158 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.215 -7.299 -0.946 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.275 -5.565 -0.705 1.00 0.00 H new ATOM 0 HG SER A 12 -9.642 -6.130 -2.864 1.00 0.00 H new ATOM 175 N THR A 13 -6.920 -8.230 0.709 1.00 0.00 N ATOM 176 CA THR A 13 -6.432 -9.586 0.911 1.00 0.00 C ATOM 177 C THR A 13 -5.547 -9.667 2.150 1.00 0.00 C ATOM 178 O THR A 13 -5.553 -10.671 2.861 1.00 0.00 O ATOM 179 CB THR A 13 -5.652 -10.056 -0.316 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.446 -9.955 -1.485 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.175 -11.488 -0.208 1.00 0.00 C ATOM 0 H THR A 13 -6.209 -7.506 0.811 1.00 0.00 H new ATOM 0 HA THR A 13 -7.294 -10.237 1.058 1.00 0.00 H new ATOM 0 HB THR A 13 -4.782 -9.402 -0.373 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.928 -10.259 -2.259 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.629 -11.759 -1.112 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.519 -11.589 0.657 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.033 -12.150 -0.091 1.00 0.00 H new ATOM 189 N CYS A 14 -4.790 -8.604 2.405 1.00 0.00 N ATOM 190 CA CYS A 14 -3.905 -8.566 3.565 1.00 0.00 C ATOM 191 C CYS A 14 -4.521 -7.759 4.707 1.00 0.00 C ATOM 192 O CYS A 14 -3.953 -7.685 5.797 1.00 0.00 O ATOM 193 CB CYS A 14 -2.550 -7.969 3.182 1.00 0.00 C ATOM 194 SG CYS A 14 -1.707 -8.848 1.829 1.00 0.00 S ATOM 0 H CYS A 14 -4.771 -7.763 1.829 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.763 -9.591 3.907 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.693 -6.928 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.904 -7.969 4.060 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.028 -7.999 1.117 1.00 0.00 H new ATOM 199 N ASP A 15 -5.679 -7.154 4.455 1.00 0.00 N ATOM 200 CA ASP A 15 -6.358 -6.355 5.469 1.00 0.00 C ATOM 201 C ASP A 15 -5.448 -5.240 5.967 1.00 0.00 C ATOM 202 O ASP A 15 -5.437 -4.911 7.154 1.00 0.00 O ATOM 203 CB ASP A 15 -6.796 -7.243 6.634 1.00 0.00 C ATOM 204 CG ASP A 15 -8.284 -7.149 6.907 1.00 0.00 C ATOM 205 OD1 ASP A 15 -9.044 -6.863 5.958 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.690 -7.361 8.068 1.00 0.00 O ATOM 0 H ASP A 15 -6.165 -7.202 3.560 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.243 -5.903 5.020 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.534 -8.278 6.416 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.246 -6.958 7.531 1.00 0.00 H new ATOM 211 N ILE A 16 -4.685 -4.666 5.047 1.00 0.00 N ATOM 212 CA ILE A 16 -3.764 -3.587 5.378 1.00 0.00 C ATOM 213 C ILE A 16 -4.189 -2.285 4.711 1.00 0.00 C ATOM 214 O ILE A 16 -4.974 -2.290 3.762 1.00 0.00 O ATOM 215 CB ILE A 16 -2.322 -3.922 4.947 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.996 -5.385 5.256 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.333 -2.997 5.639 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.048 -5.715 6.732 1.00 0.00 C ATOM 0 H ILE A 16 -4.686 -4.931 4.062 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.792 -3.469 6.461 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.239 -3.772 3.871 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.698 -6.026 4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.001 -5.616 4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.320 -3.247 5.324 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.552 -1.964 5.371 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.417 -3.117 6.719 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.807 -6.768 6.878 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.326 -5.099 7.268 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.049 -5.516 7.114 1.00 0.00 H new ATOM 230 N SER A 17 -3.666 -1.173 5.212 1.00 0.00 N ATOM 231 CA SER A 17 -3.992 0.135 4.662 1.00 0.00 C ATOM 232 C SER A 17 -2.731 0.968 4.464 1.00 0.00 C ATOM 233 O SER A 17 -1.709 0.730 5.106 1.00 0.00 O ATOM 234 CB SER A 17 -4.966 0.873 5.585 1.00 0.00 C ATOM 235 OG SER A 17 -4.888 0.376 6.910 1.00 0.00 O ATOM 0 H SER A 17 -3.015 -1.151 5.997 1.00 0.00 H new ATOM 0 HA SER A 17 -4.466 -0.013 3.692 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.740 1.939 5.579 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.983 0.760 5.210 1.00 0.00 H new ATOM 0 HG SER A 17 -5.518 0.864 7.480 1.00 0.00 H new ATOM 241 N PHE A 18 -2.810 1.943 3.566 1.00 0.00 N ATOM 242 CA PHE A 18 -1.680 2.808 3.275 1.00 0.00 C ATOM 243 C PHE A 18 -2.116 4.268 3.223 1.00 0.00 C ATOM 244 O PHE A 18 -3.102 4.611 2.574 1.00 0.00 O ATOM 245 CB PHE A 18 -1.046 2.401 1.947 1.00 0.00 C ATOM 246 CG PHE A 18 -0.461 1.017 1.961 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.685 0.740 2.688 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.064 -0.007 1.249 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.220 -0.535 2.705 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.534 -1.283 1.262 1.00 0.00 C ATOM 251 CZ PHE A 18 0.608 -1.548 1.991 1.00 0.00 C ATOM 0 H PHE A 18 -3.650 2.152 3.026 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.945 2.700 4.072 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.799 2.461 1.161 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.263 3.115 1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.166 1.529 3.248 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.958 0.194 0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.114 -0.739 3.275 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.013 -2.073 0.702 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.023 -2.545 2.003 1.00 0.00 H new ATOM 261 N ASN A 19 -1.377 5.127 3.911 1.00 0.00 N ATOM 262 CA ASN A 19 -1.691 6.551 3.937 1.00 0.00 C ATOM 263 C ASN A 19 -1.198 7.251 2.670 1.00 0.00 C ATOM 264 O ASN A 19 -1.403 8.453 2.498 1.00 0.00 O ATOM 265 CB ASN A 19 -1.070 7.208 5.171 1.00 0.00 C ATOM 266 CG ASN A 19 -2.009 7.206 6.361 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.329 8.256 6.917 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.458 6.020 6.758 1.00 0.00 N ATOM 0 H ASN A 19 -0.557 4.865 4.458 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.775 6.653 3.983 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.152 6.683 5.435 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.793 8.235 4.932 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.094 5.955 7.553 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.167 5.174 6.268 1.00 0.00 H new ATOM 275 N TYR A 20 -0.551 6.496 1.785 1.00 0.00 N ATOM 276 CA TYR A 20 -0.036 7.050 0.539 1.00 0.00 C ATOM 277 C TYR A 20 -0.274 6.087 -0.618 1.00 0.00 C ATOM 278 O TYR A 20 0.154 4.934 -0.577 1.00 0.00 O ATOM 279 CB TYR A 20 1.456 7.356 0.668 1.00 0.00 C ATOM 280 CG TYR A 20 1.751 8.619 1.444 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.176 9.830 1.082 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.605 8.600 2.540 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.443 10.988 1.788 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.878 9.753 3.252 1.00 0.00 C ATOM 285 CZ TYR A 20 2.294 10.943 2.873 1.00 0.00 C ATOM 286 OH TYR A 20 2.563 12.093 3.580 1.00 0.00 O ATOM 0 H TYR A 20 -0.372 5.500 1.909 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.569 7.978 0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.949 6.516 1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.888 7.443 -0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.508 9.868 0.234 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.063 7.669 2.840 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.988 11.922 1.492 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.545 9.722 4.101 1.00 0.00 H new ATOM 0 HH TYR A 20 3.179 11.889 4.314 1.00 0.00 H new ATOM 296 N VAL A 21 -0.959 6.568 -1.651 1.00 0.00 N ATOM 297 CA VAL A 21 -1.255 5.750 -2.822 1.00 0.00 C ATOM 298 C VAL A 21 0.006 5.078 -3.357 1.00 0.00 C ATOM 299 O VAL A 21 -0.053 3.988 -3.926 1.00 0.00 O ATOM 300 CB VAL A 21 -1.891 6.588 -3.948 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.376 5.689 -5.074 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.030 7.436 -3.403 1.00 0.00 C ATOM 0 H VAL A 21 -1.320 7.521 -1.701 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.964 4.987 -2.502 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.132 7.258 -4.352 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.822 6.299 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.534 5.130 -5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.121 4.993 -4.688 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.467 8.021 -4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.792 6.787 -2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.648 8.108 -2.635 1.00 0.00 H new ATOM 312 N LYS A 22 1.144 5.734 -3.165 1.00 0.00 N ATOM 313 CA LYS A 22 2.420 5.199 -3.622 1.00 0.00 C ATOM 314 C LYS A 22 2.769 3.920 -2.873 1.00 0.00 C ATOM 315 O LYS A 22 3.359 3.000 -3.440 1.00 0.00 O ATOM 316 CB LYS A 22 3.532 6.235 -3.434 1.00 0.00 C ATOM 317 CG LYS A 22 3.327 7.501 -4.250 1.00 0.00 C ATOM 318 CD LYS A 22 2.781 8.633 -3.394 1.00 0.00 C ATOM 319 CE LYS A 22 1.783 9.482 -4.164 1.00 0.00 C ATOM 320 NZ LYS A 22 0.718 10.029 -3.279 1.00 0.00 N ATOM 0 H LYS A 22 1.209 6.637 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 22 2.329 4.966 -4.683 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.597 6.499 -2.378 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.486 5.786 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.274 7.805 -4.696 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.638 7.299 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.301 8.221 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.604 9.259 -3.049 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.307 10.304 -4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.327 8.882 -4.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.058 10.602 -3.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.201 9.245 -2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.150 10.623 -2.543 1.00 0.00 H new ATOM 334 N THR A 23 2.398 3.864 -1.599 1.00 0.00 N ATOM 335 CA THR A 23 2.673 2.689 -0.786 1.00 0.00 C ATOM 336 C THR A 23 1.784 1.529 -1.207 1.00 0.00 C ATOM 337 O THR A 23 2.231 0.385 -1.277 1.00 0.00 O ATOM 338 CB THR A 23 2.471 3.001 0.697 1.00 0.00 C ATOM 339 OG1 THR A 23 2.556 4.395 0.933 1.00 0.00 O ATOM 340 CG2 THR A 23 3.480 2.321 1.597 1.00 0.00 C ATOM 0 H THR A 23 1.909 4.614 -1.111 1.00 0.00 H new ATOM 0 HA THR A 23 3.713 2.403 -0.940 1.00 0.00 H new ATOM 0 HB THR A 23 1.479 2.619 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.422 4.574 1.887 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.278 2.586 2.635 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.405 1.240 1.477 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.485 2.647 1.328 1.00 0.00 H new ATOM 348 N TYR A 24 0.527 1.834 -1.505 1.00 0.00 N ATOM 349 CA TYR A 24 -0.415 0.815 -1.942 1.00 0.00 C ATOM 350 C TYR A 24 0.073 0.181 -3.234 1.00 0.00 C ATOM 351 O TYR A 24 -0.137 -1.006 -3.481 1.00 0.00 O ATOM 352 CB TYR A 24 -1.801 1.424 -2.147 1.00 0.00 C ATOM 353 CG TYR A 24 -2.839 0.428 -2.619 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.204 -0.653 -1.828 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.453 0.572 -3.857 1.00 0.00 C ATOM 356 CE1 TYR A 24 -4.151 -1.563 -2.256 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.402 -0.334 -4.292 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.747 -1.399 -3.488 1.00 0.00 C ATOM 359 OH TYR A 24 -5.692 -2.302 -3.917 1.00 0.00 O ATOM 0 H TYR A 24 0.139 2.776 -1.452 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.484 0.047 -1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.136 1.867 -1.209 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.729 2.233 -2.874 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.740 -0.785 -0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.185 1.405 -4.490 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.423 -2.399 -1.628 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.871 -0.208 -5.257 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.014 -2.041 -4.805 1.00 0.00 H new ATOM 369 N LEU A 25 0.747 0.986 -4.046 1.00 0.00 N ATOM 370 CA LEU A 25 1.294 0.512 -5.308 1.00 0.00 C ATOM 371 C LEU A 25 2.535 -0.323 -5.043 1.00 0.00 C ATOM 372 O LEU A 25 2.738 -1.375 -5.651 1.00 0.00 O ATOM 373 CB LEU A 25 1.635 1.691 -6.222 1.00 0.00 C ATOM 374 CG LEU A 25 0.428 2.416 -6.821 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.876 3.634 -7.613 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.376 1.472 -7.701 1.00 0.00 C ATOM 0 H LEU A 25 0.927 1.971 -3.852 1.00 0.00 H new ATOM 0 HA LEU A 25 0.547 -0.103 -5.809 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.228 2.410 -5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.264 1.330 -7.036 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.211 2.754 -6.005 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.004 4.137 -8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.409 4.320 -6.955 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.536 3.320 -8.421 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.231 2.004 -8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.254 1.104 -8.511 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.728 0.630 -7.105 1.00 0.00 H new ATOM 388 N ALA A 26 3.359 0.154 -4.117 1.00 0.00 N ATOM 389 CA ALA A 26 4.579 -0.540 -3.747 1.00 0.00 C ATOM 390 C ALA A 26 4.265 -1.891 -3.113 1.00 0.00 C ATOM 391 O ALA A 26 5.041 -2.838 -3.238 1.00 0.00 O ATOM 392 CB ALA A 26 5.406 0.313 -2.798 1.00 0.00 C ATOM 0 H ALA A 26 3.200 1.024 -3.608 1.00 0.00 H new ATOM 0 HA ALA A 26 5.159 -0.717 -4.653 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.318 -0.221 -2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.666 1.252 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.828 0.520 -1.897 1.00 0.00 H new ATOM 398 N HIS A 27 3.123 -1.976 -2.433 1.00 0.00 N ATOM 399 CA HIS A 27 2.719 -3.219 -1.786 1.00 0.00 C ATOM 400 C HIS A 27 2.323 -4.268 -2.822 1.00 0.00 C ATOM 401 O HIS A 27 2.633 -5.449 -2.674 1.00 0.00 O ATOM 402 CB HIS A 27 1.559 -2.969 -0.818 1.00 0.00 C ATOM 403 CG HIS A 27 0.951 -4.229 -0.280 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.517 -4.989 0.720 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.184 -4.875 -0.643 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.727 -6.053 0.923 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.318 -6.029 0.121 1.00 0.00 N ATOM 0 H HIS A 27 2.467 -1.204 -2.317 1.00 0.00 H new ATOM 0 HA HIS A 27 3.571 -3.597 -1.221 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.915 -2.362 0.014 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.788 -2.391 -1.328 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.383 -4.780 1.217 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.875 -4.546 -1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.922 -6.828 1.649 1.00 0.00 H new ATOM 415 N LYS A 28 1.633 -3.830 -3.870 1.00 0.00 N ATOM 416 CA LYS A 28 1.195 -4.735 -4.926 1.00 0.00 C ATOM 417 C LYS A 28 2.364 -5.130 -5.823 1.00 0.00 C ATOM 418 O LYS A 28 2.428 -6.256 -6.317 1.00 0.00 O ATOM 419 CB LYS A 28 0.093 -4.082 -5.763 1.00 0.00 C ATOM 420 CG LYS A 28 -0.799 -5.081 -6.480 1.00 0.00 C ATOM 421 CD LYS A 28 -2.040 -5.404 -5.664 1.00 0.00 C ATOM 422 CE LYS A 28 -3.085 -6.125 -6.500 1.00 0.00 C ATOM 423 NZ LYS A 28 -4.458 -5.934 -5.959 1.00 0.00 N ATOM 0 H LYS A 28 1.366 -2.856 -4.010 1.00 0.00 H new ATOM 0 HA LYS A 28 0.799 -5.636 -4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.522 -3.458 -5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.551 -3.422 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.094 -4.678 -7.449 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.240 -5.997 -6.673 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.764 -6.024 -4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.464 -4.483 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.045 -5.759 -7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.853 -7.189 -6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.141 -6.441 -6.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.504 -6.307 -4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.690 -4.920 -5.952 1.00 0.00 H new ATOM 437 N GLN A 29 3.284 -4.194 -6.031 1.00 0.00 N ATOM 438 CA GLN A 29 4.451 -4.441 -6.871 1.00 0.00 C ATOM 439 C GLN A 29 5.581 -5.104 -6.082 1.00 0.00 C ATOM 440 O GLN A 29 6.552 -5.585 -6.666 1.00 0.00 O ATOM 441 CB GLN A 29 4.946 -3.129 -7.482 1.00 0.00 C ATOM 442 CG GLN A 29 5.363 -3.255 -8.938 1.00 0.00 C ATOM 443 CD GLN A 29 5.178 -1.964 -9.712 1.00 0.00 C ATOM 444 OE1 GLN A 29 4.340 -1.879 -10.609 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.963 -0.949 -9.367 1.00 0.00 N ATOM 0 H GLN A 29 3.244 -3.257 -5.630 1.00 0.00 H new ATOM 0 HA GLN A 29 4.149 -5.123 -7.666 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.158 -2.380 -7.402 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.793 -2.764 -6.901 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.409 -3.557 -8.988 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.780 -4.045 -9.412 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.645 -1.064 -8.617 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.884 -0.055 -9.852 1.00 0.00 H new ATOM 454 N PHE A 30 5.456 -5.124 -4.756 1.00 0.00 N ATOM 455 CA PHE A 30 6.480 -5.725 -3.906 1.00 0.00 C ATOM 456 C PHE A 30 5.945 -6.950 -3.169 1.00 0.00 C ATOM 457 O PHE A 30 6.559 -8.017 -3.196 1.00 0.00 O ATOM 458 CB PHE A 30 7.001 -4.700 -2.897 1.00 0.00 C ATOM 459 CG PHE A 30 8.233 -5.150 -2.167 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.431 -5.323 -2.841 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.193 -5.400 -0.805 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.566 -5.737 -2.171 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.325 -5.815 -0.129 1.00 0.00 C ATOM 464 CZ PHE A 30 10.513 -5.983 -0.814 1.00 0.00 C ATOM 0 H PHE A 30 4.661 -4.733 -4.250 1.00 0.00 H new ATOM 0 HA PHE A 30 7.298 -6.046 -4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.217 -3.767 -3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.217 -4.485 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.478 -5.132 -3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.267 -5.269 -0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.494 -5.868 -2.708 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.281 -6.008 0.933 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.399 -6.306 -0.288 1.00 0.00 H new ATOM 474 N TYR A 31 4.803 -6.792 -2.506 1.00 0.00 N ATOM 475 CA TYR A 31 4.198 -7.889 -1.759 1.00 0.00 C ATOM 476 C TYR A 31 3.548 -8.900 -2.699 1.00 0.00 C ATOM 477 O TYR A 31 3.783 -10.103 -2.588 1.00 0.00 O ATOM 478 CB TYR A 31 3.158 -7.352 -0.774 1.00 0.00 C ATOM 479 CG TYR A 31 2.884 -8.285 0.385 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.123 -9.433 0.210 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.388 -8.017 1.651 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.870 -10.289 1.266 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.140 -8.868 2.711 1.00 0.00 C ATOM 484 CZ TYR A 31 2.381 -10.002 2.515 1.00 0.00 C ATOM 485 OH TYR A 31 2.132 -10.851 3.568 1.00 0.00 O ATOM 0 H TYR A 31 4.280 -5.917 -2.471 1.00 0.00 H new ATOM 0 HA TYR A 31 4.989 -8.393 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.500 -6.393 -0.385 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.226 -7.166 -1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.722 -9.661 -0.767 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.983 -7.130 1.809 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.275 -11.178 1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.539 -8.646 3.689 1.00 0.00 H new ATOM 0 HH TYR A 31 2.564 -10.505 4.377 1.00 0.00 H new ATOM 495 N HIS A 32 2.732 -8.404 -3.621 1.00 0.00 N ATOM 496 CA HIS A 32 2.051 -9.268 -4.579 1.00 0.00 C ATOM 497 C HIS A 32 2.809 -9.320 -5.901 1.00 0.00 C ATOM 498 O HIS A 32 2.207 -9.319 -6.975 1.00 0.00 O ATOM 499 CB HIS A 32 0.622 -8.775 -4.813 1.00 0.00 C ATOM 500 CG HIS A 32 -0.221 -8.775 -3.575 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.127 -9.765 -3.261 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.288 -7.874 -2.564 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.704 -9.439 -2.096 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.229 -8.300 -1.633 1.00 0.00 N ATOM 0 H HIS A 32 2.526 -7.411 -3.726 1.00 0.00 H new ATOM 0 HA HIS A 32 2.017 -10.275 -4.163 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.657 -7.764 -5.219 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.148 -9.405 -5.566 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.297 -6.969 -2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.459 -10.032 -1.601 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.497 -7.828 -0.769 1.00 0.00 H new