USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 414 CYS SG : rot -153:sc= 0.0266 USER MOD Set 1.2: A 417 CYS SG : rot 170:sc= 0.632 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.574 K(o=0.55,f=-4.1!) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -0.687 K(o=0.55,f=-0.48) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 130:sc= -0.765 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0.0028 USER MOD Single : A 419 LYS NZ :NH3+ 171:sc= -0.0193 (180deg=-0.136) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.273 X(o=-0.27,f=0.0017) USER MOD Single : A 429 THR OG1 : rot 84:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.536 5.607 -7.639 1.00 0.00 N ATOM 82 CA LYS A 410 3.717 4.621 -6.580 1.00 0.00 C ATOM 83 C LYS A 410 3.349 3.223 -7.069 1.00 0.00 C ATOM 84 O LYS A 410 2.642 3.053 -8.062 1.00 0.00 O ATOM 85 CB LYS A 410 2.865 4.987 -5.362 1.00 0.00 C ATOM 86 CG LYS A 410 3.577 5.891 -4.372 1.00 0.00 C ATOM 87 CD LYS A 410 2.596 6.770 -3.613 1.00 0.00 C ATOM 88 CE LYS A 410 2.157 7.964 -4.447 1.00 0.00 C ATOM 89 NZ LYS A 410 0.853 8.514 -3.985 1.00 0.00 N ATOM 0 HA LYS A 410 4.769 4.622 -6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.954 5.480 -5.701 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.562 4.072 -4.853 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.144 5.284 -3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.294 6.518 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 410 1.723 6.182 -3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 410 3.058 7.120 -2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.918 8.742 -4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 410 2.076 7.666 -5.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 0.589 9.326 -4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 0.121 7.779 -4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 0.937 8.822 -2.995 1.00 0.00 H new ATOM 103 N PRO A 411 3.837 2.198 -6.355 1.00 0.00 N ATOM 104 CA PRO A 411 3.571 0.798 -6.697 1.00 0.00 C ATOM 105 C PRO A 411 2.118 0.407 -6.448 1.00 0.00 C ATOM 106 O PRO A 411 1.259 1.266 -6.250 1.00 0.00 O ATOM 107 CB PRO A 411 4.501 0.021 -5.762 1.00 0.00 C ATOM 108 CG PRO A 411 4.718 0.931 -4.602 1.00 0.00 C ATOM 109 CD PRO A 411 4.687 2.327 -5.159 1.00 0.00 C ATOM 0 HA PRO A 411 3.743 0.597 -7.754 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.050 -0.920 -5.448 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.442 -0.225 -6.254 1.00 0.00 H new ATOM 0 HG2 PRO A 411 3.942 0.794 -3.848 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.673 0.725 -4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.270 3.036 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.686 2.681 -5.412 1.00 0.00 H new ATOM 117 N TYR A 412 1.850 -0.894 -6.459 1.00 0.00 N ATOM 118 CA TYR A 412 0.501 -1.399 -6.236 1.00 0.00 C ATOM 119 C TYR A 412 -0.112 -0.782 -4.982 1.00 0.00 C ATOM 120 O TYR A 412 0.236 -1.153 -3.861 1.00 0.00 O ATOM 121 CB TYR A 412 0.518 -2.924 -6.112 1.00 0.00 C ATOM 122 CG TYR A 412 1.255 -3.614 -7.237 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.628 -3.871 -8.450 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.578 -4.010 -7.087 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.297 -4.503 -9.480 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.256 -4.641 -8.112 1.00 0.00 C ATOM 127 CZ TYR A 412 2.611 -4.885 -9.307 1.00 0.00 C ATOM 128 OH TYR A 412 3.282 -5.514 -10.331 1.00 0.00 O ATOM 0 H TYR A 412 2.550 -1.618 -6.620 1.00 0.00 H new ATOM 0 HA TYR A 412 -0.111 -1.118 -7.093 1.00 0.00 H new ATOM 0 HB2 TYR A 412 0.981 -3.198 -5.164 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.509 -3.289 -6.083 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.400 -3.571 -8.590 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.086 -3.821 -6.153 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.794 -4.697 -10.416 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.285 -4.941 -7.979 1.00 0.00 H new ATOM 0 HH TYR A 412 4.142 -5.069 -10.481 1.00 0.00 H new ATOM 138 N VAL A 413 -1.026 0.161 -5.181 1.00 0.00 N ATOM 139 CA VAL A 413 -1.690 0.830 -4.068 1.00 0.00 C ATOM 140 C VAL A 413 -3.085 0.260 -3.837 1.00 0.00 C ATOM 141 O VAL A 413 -3.936 0.291 -4.727 1.00 0.00 O ATOM 142 CB VAL A 413 -1.801 2.347 -4.309 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.521 3.021 -3.152 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.422 2.955 -4.516 1.00 0.00 C ATOM 0 H VAL A 413 -1.324 0.480 -6.103 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.078 0.654 -3.184 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.386 2.511 -5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.590 4.092 -3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.524 2.605 -3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.967 2.850 -2.229 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.519 4.027 -4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.189 2.781 -3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.053 2.493 -5.381 1.00 0.00 H new ATOM 154 N CYS A 414 -3.314 -0.262 -2.637 1.00 0.00 N ATOM 155 CA CYS A 414 -4.606 -0.840 -2.287 1.00 0.00 C ATOM 156 C CYS A 414 -5.733 0.159 -2.534 1.00 0.00 C ATOM 157 O CYS A 414 -5.696 1.288 -2.043 1.00 0.00 O ATOM 158 CB CYS A 414 -4.612 -1.280 -0.822 1.00 0.00 C ATOM 159 SG CYS A 414 -5.796 -2.614 -0.451 1.00 0.00 S ATOM 0 H CYS A 414 -2.621 -0.297 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.770 -1.711 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.610 -1.612 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.844 -0.418 -0.196 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.150 -2.545 0.798 1.00 0.00 H new ATOM 164 N THR A 415 -6.736 -0.264 -3.297 1.00 0.00 N ATOM 165 CA THR A 415 -7.873 0.592 -3.610 1.00 0.00 C ATOM 166 C THR A 415 -9.043 0.316 -2.672 1.00 0.00 C ATOM 167 O THR A 415 -10.203 0.448 -3.059 1.00 0.00 O ATOM 168 CB THR A 415 -8.339 0.397 -5.065 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.449 -1.000 -5.362 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.369 1.052 -6.036 1.00 0.00 C ATOM 0 H THR A 415 -6.784 -1.195 -3.710 1.00 0.00 H new ATOM 0 HA THR A 415 -7.540 1.621 -3.478 1.00 0.00 H new ATOM 0 HB THR A 415 -9.315 0.869 -5.177 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.747 -1.115 -6.288 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.719 0.901 -7.057 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.310 2.120 -5.827 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.382 0.605 -5.921 1.00 0.00 H new ATOM 178 N GLU A 416 -8.729 -0.067 -1.439 1.00 0.00 N ATOM 179 CA GLU A 416 -9.756 -0.361 -0.446 1.00 0.00 C ATOM 180 C GLU A 416 -9.447 0.331 0.878 1.00 0.00 C ATOM 181 O GLU A 416 -10.328 0.917 1.507 1.00 0.00 O ATOM 182 CB GLU A 416 -9.871 -1.872 -0.231 1.00 0.00 C ATOM 183 CG GLU A 416 -10.968 -2.266 0.744 1.00 0.00 C ATOM 184 CD GLU A 416 -12.353 -1.921 0.235 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.800 -2.552 -0.746 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.991 -1.019 0.817 1.00 0.00 O ATOM 0 H GLU A 416 -7.773 -0.181 -1.104 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.707 0.019 -0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -10.059 -2.354 -1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.917 -2.252 0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.912 -3.338 0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.800 -1.764 1.697 1.00 0.00 H new ATOM 193 N CYS A 417 -8.188 0.257 1.298 1.00 0.00 N ATOM 194 CA CYS A 417 -7.760 0.874 2.547 1.00 0.00 C ATOM 195 C CYS A 417 -6.779 2.013 2.284 1.00 0.00 C ATOM 196 O CYS A 417 -6.699 2.969 3.055 1.00 0.00 O ATOM 197 CB CYS A 417 -7.113 -0.169 3.460 1.00 0.00 C ATOM 198 SG CYS A 417 -5.580 -0.893 2.794 1.00 0.00 S ATOM 0 H CYS A 417 -7.446 -0.225 0.790 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.641 1.284 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.895 0.292 4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.830 -0.969 3.644 1.00 0.00 H new ATOM 0 HG CYS A 417 -4.996 -1.598 3.717 1.00 0.00 H new ATOM 203 N GLY A 418 -6.035 1.904 1.188 1.00 0.00 N ATOM 204 CA GLY A 418 -5.069 2.931 0.841 1.00 0.00 C ATOM 205 C GLY A 418 -3.687 2.635 1.387 1.00 0.00 C ATOM 206 O GLY A 418 -3.306 3.141 2.442 1.00 0.00 O ATOM 0 H GLY A 418 -6.084 1.123 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.016 3.024 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.410 3.892 1.226 1.00 0.00 H new ATOM 210 N LYS A 419 -2.933 1.810 0.668 1.00 0.00 N ATOM 211 CA LYS A 419 -1.584 1.446 1.085 1.00 0.00 C ATOM 212 C LYS A 419 -0.749 0.991 -0.108 1.00 0.00 C ATOM 213 O LYS A 419 -1.178 0.144 -0.890 1.00 0.00 O ATOM 214 CB LYS A 419 -1.636 0.336 2.138 1.00 0.00 C ATOM 215 CG LYS A 419 -1.795 0.850 3.558 1.00 0.00 C ATOM 216 CD LYS A 419 -1.447 -0.218 4.580 1.00 0.00 C ATOM 217 CE LYS A 419 -1.409 0.351 5.990 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.700 0.992 6.365 1.00 0.00 N ATOM 0 H LYS A 419 -3.234 1.381 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.114 2.329 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.465 -0.333 1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.723 -0.256 2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.153 1.719 3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.822 1.182 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.181 -1.023 4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.478 -0.654 4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -1.181 -0.446 6.697 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -0.605 1.083 6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -2.688 1.231 7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -2.832 1.859 5.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -3.483 0.334 6.174 1.00 0.00 H new ATOM 232 N ALA A 420 0.445 1.559 -0.239 1.00 0.00 N ATOM 233 CA ALA A 420 1.341 1.209 -1.335 1.00 0.00 C ATOM 234 C ALA A 420 2.186 -0.011 -0.984 1.00 0.00 C ATOM 235 O ALA A 420 2.582 -0.195 0.167 1.00 0.00 O ATOM 236 CB ALA A 420 2.234 2.390 -1.683 1.00 0.00 C ATOM 0 H ALA A 420 0.814 2.263 0.400 1.00 0.00 H new ATOM 0 HA ALA A 420 0.733 0.959 -2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.898 2.115 -2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.617 3.236 -1.984 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.828 2.666 -0.812 1.00 0.00 H new ATOM 242 N PHE A 421 2.459 -0.843 -1.984 1.00 0.00 N ATOM 243 CA PHE A 421 3.256 -2.047 -1.781 1.00 0.00 C ATOM 244 C PHE A 421 4.262 -2.230 -2.913 1.00 0.00 C ATOM 245 O PHE A 421 3.914 -2.695 -3.999 1.00 0.00 O ATOM 246 CB PHE A 421 2.348 -3.275 -1.687 1.00 0.00 C ATOM 247 CG PHE A 421 1.432 -3.254 -0.496 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.844 -3.772 0.721 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.159 -2.716 -0.595 1.00 0.00 C ATOM 250 CE1 PHE A 421 1.004 -3.753 1.818 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.685 -2.694 0.499 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.262 -3.215 1.707 1.00 0.00 C ATOM 0 H PHE A 421 2.140 -0.705 -2.943 1.00 0.00 H new ATOM 0 HA PHE A 421 3.804 -1.937 -0.845 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.749 -3.344 -2.595 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.966 -4.172 -1.644 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.833 -4.196 0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.177 -2.309 -1.537 1.00 0.00 H new ATOM 0 HE1 PHE A 421 1.338 -4.159 2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.674 -2.270 0.410 1.00 0.00 H new ATOM 0 HZ PHE A 421 -0.921 -3.201 2.563 1.00 0.00 H new ATOM 262 N ILE A 422 5.511 -1.861 -2.652 1.00 0.00 N ATOM 263 CA ILE A 422 6.569 -1.984 -3.648 1.00 0.00 C ATOM 264 C ILE A 422 6.755 -3.437 -4.074 1.00 0.00 C ATOM 265 O ILE A 422 7.219 -3.715 -5.180 1.00 0.00 O ATOM 266 CB ILE A 422 7.909 -1.442 -3.117 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.757 0.019 -2.686 1.00 0.00 C ATOM 268 CG2 ILE A 422 8.992 -1.578 -4.176 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.938 0.542 -1.898 1.00 0.00 C ATOM 0 H ILE A 422 5.816 -1.474 -1.759 1.00 0.00 H new ATOM 0 HA ILE A 422 6.262 -1.390 -4.509 1.00 0.00 H new ATOM 0 HB ILE A 422 8.204 -2.029 -2.247 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.619 0.638 -3.572 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.855 0.120 -2.083 1.00 0.00 H new ATOM 0 HG21 ILE A 422 9.933 -1.191 -3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.113 -2.629 -4.439 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.707 -1.012 -5.063 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.762 1.583 -1.626 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.064 -0.053 -0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.840 0.474 -2.506 1.00 0.00 H new ATOM 281 N ARG A 423 6.387 -4.359 -3.191 1.00 0.00 N ATOM 282 CA ARG A 423 6.512 -5.783 -3.476 1.00 0.00 C ATOM 283 C ARG A 423 5.335 -6.276 -4.311 1.00 0.00 C ATOM 284 O ARG A 423 4.221 -5.765 -4.197 1.00 0.00 O ATOM 285 CB ARG A 423 6.596 -6.580 -2.173 1.00 0.00 C ATOM 286 CG ARG A 423 8.016 -6.767 -1.663 1.00 0.00 C ATOM 287 CD ARG A 423 8.615 -8.077 -2.150 1.00 0.00 C ATOM 288 NE ARG A 423 9.982 -8.266 -1.672 1.00 0.00 N ATOM 289 CZ ARG A 423 10.282 -8.659 -0.439 1.00 0.00 C ATOM 290 NH1 ARG A 423 9.316 -8.904 0.435 1.00 0.00 N ATOM 291 NH2 ARG A 423 11.550 -8.807 -0.079 1.00 0.00 N ATOM 0 H ARG A 423 6.000 -4.145 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 423 7.428 -5.934 -4.047 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.008 -6.072 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.142 -7.559 -2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.636 -5.935 -1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.018 -6.748 -0.573 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.995 -8.907 -1.811 1.00 0.00 H new ATOM 0 HD3 ARG A 423 8.606 -8.096 -3.240 1.00 0.00 H new ATOM 0 HE ARG A 423 10.749 -8.086 -2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.340 -8.791 0.161 1.00 0.00 H new ATOM 0 HH12 ARG A 423 9.549 -9.206 1.381 1.00 0.00 H new ATOM 0 HH21 ARG A 423 12.296 -8.619 -0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 423 11.779 -9.109 0.868 1.00 0.00 H new ATOM 305 N LYS A 424 5.589 -7.273 -5.153 1.00 0.00 N ATOM 306 CA LYS A 424 4.551 -7.837 -6.007 1.00 0.00 C ATOM 307 C LYS A 424 4.005 -9.133 -5.417 1.00 0.00 C ATOM 308 O LYS A 424 3.503 -9.993 -6.142 1.00 0.00 O ATOM 309 CB LYS A 424 5.103 -8.096 -7.411 1.00 0.00 C ATOM 310 CG LYS A 424 4.026 -8.209 -8.477 1.00 0.00 C ATOM 311 CD LYS A 424 4.483 -9.071 -9.642 1.00 0.00 C ATOM 312 CE LYS A 424 5.287 -8.264 -10.650 1.00 0.00 C ATOM 313 NZ LYS A 424 5.344 -8.935 -11.978 1.00 0.00 N ATOM 0 H LYS A 424 6.506 -7.707 -5.262 1.00 0.00 H new ATOM 0 HA LYS A 424 3.736 -7.116 -6.070 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.784 -7.289 -7.679 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.688 -9.016 -7.398 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.123 -8.636 -8.040 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.765 -7.215 -8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 424 5.089 -9.897 -9.269 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.615 -9.509 -10.134 1.00 0.00 H new ATOM 0 HE2 LYS A 424 4.842 -7.275 -10.761 1.00 0.00 H new ATOM 0 HE3 LYS A 424 6.299 -8.117 -10.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 5.901 -8.354 -12.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 5.792 -9.868 -11.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.380 -9.052 -12.349 1.00 0.00 H new ATOM 327 N SER A 425 4.105 -9.266 -4.099 1.00 0.00 N ATOM 328 CA SER A 425 3.623 -10.458 -3.412 1.00 0.00 C ATOM 329 C SER A 425 2.763 -10.082 -2.209 1.00 0.00 C ATOM 330 O SER A 425 1.728 -10.699 -1.953 1.00 0.00 O ATOM 331 CB SER A 425 4.800 -11.324 -2.961 1.00 0.00 C ATOM 332 OG SER A 425 5.668 -10.600 -2.105 1.00 0.00 O ATOM 0 H SER A 425 4.516 -8.563 -3.485 1.00 0.00 H new ATOM 0 HA SER A 425 3.010 -11.027 -4.111 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.428 -12.208 -2.443 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.353 -11.674 -3.833 1.00 0.00 H new ATOM 0 HG SER A 425 6.411 -11.176 -1.829 1.00 0.00 H new ATOM 338 N HIS A 426 3.200 -9.065 -1.472 1.00 0.00 N ATOM 339 CA HIS A 426 2.471 -8.605 -0.295 1.00 0.00 C ATOM 340 C HIS A 426 1.139 -7.976 -0.693 1.00 0.00 C ATOM 341 O HIS A 426 0.148 -8.088 0.029 1.00 0.00 O ATOM 342 CB HIS A 426 3.311 -7.597 0.489 1.00 0.00 C ATOM 343 CG HIS A 426 2.872 -7.429 1.911 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.712 -7.627 2.986 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.673 -7.078 2.432 1.00 0.00 C ATOM 346 CE1 HIS A 426 3.048 -7.407 4.107 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.809 -7.072 3.798 1.00 0.00 N ATOM 0 H HIS A 426 4.055 -8.544 -1.669 1.00 0.00 H new ATOM 0 HA HIS A 426 2.270 -9.469 0.338 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.353 -7.916 0.474 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.266 -6.631 -0.013 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.776 -6.846 1.876 1.00 0.00 H new ATOM 0 HE1 HIS A 426 3.450 -7.488 5.106 1.00 0.00 H new ATOM 0 HE2 HIS A 426 1.072 -6.845 4.466 1.00 0.00 H new ATOM 355 N PHE A 427 1.123 -7.314 -1.845 1.00 0.00 N ATOM 356 CA PHE A 427 -0.086 -6.665 -2.338 1.00 0.00 C ATOM 357 C PHE A 427 -1.156 -7.698 -2.680 1.00 0.00 C ATOM 358 O PHE A 427 -2.277 -7.638 -2.172 1.00 0.00 O ATOM 359 CB PHE A 427 0.231 -5.816 -3.570 1.00 0.00 C ATOM 360 CG PHE A 427 -0.990 -5.262 -4.247 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.779 -4.315 -3.615 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.349 -5.690 -5.515 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.904 -3.803 -4.236 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.472 -5.182 -6.141 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.251 -4.238 -5.500 1.00 0.00 C ATOM 0 H PHE A 427 1.934 -7.213 -2.455 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.469 -6.018 -1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.879 -4.991 -3.276 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.790 -6.421 -4.284 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.513 -3.972 -2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.745 -6.429 -6.020 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.510 -3.064 -3.733 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.740 -5.523 -7.130 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.130 -3.841 -5.987 1.00 0.00 H new ATOM 375 N ILE A 428 -0.803 -8.644 -3.543 1.00 0.00 N ATOM 376 CA ILE A 428 -1.732 -9.689 -3.953 1.00 0.00 C ATOM 377 C ILE A 428 -2.341 -10.389 -2.743 1.00 0.00 C ATOM 378 O ILE A 428 -3.541 -10.664 -2.709 1.00 0.00 O ATOM 379 CB ILE A 428 -1.041 -10.739 -4.844 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.429 -10.070 -6.077 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.031 -11.818 -5.256 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.362 -11.019 -6.949 1.00 0.00 C ATOM 0 H ILE A 428 0.120 -8.708 -3.972 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.522 -9.202 -4.524 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.240 -11.208 -4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.226 -9.623 -6.671 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.222 -9.258 -5.754 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.528 -12.552 -5.885 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.424 -12.310 -4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.852 -11.365 -5.812 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.766 -10.477 -7.804 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.181 -11.448 -6.371 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.290 -11.818 -7.302 1.00 0.00 H new ATOM 394 N THR A 429 -1.507 -10.672 -1.747 1.00 0.00 N ATOM 395 CA THR A 429 -1.962 -11.338 -0.534 1.00 0.00 C ATOM 396 C THR A 429 -2.767 -10.388 0.346 1.00 0.00 C ATOM 397 O THR A 429 -3.710 -10.801 1.022 1.00 0.00 O ATOM 398 CB THR A 429 -0.779 -11.895 0.280 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.051 -12.847 -0.503 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.265 -12.551 1.563 1.00 0.00 C ATOM 0 H THR A 429 -0.512 -10.450 -1.757 1.00 0.00 H new ATOM 0 HA THR A 429 -2.598 -12.165 -0.848 1.00 0.00 H new ATOM 0 HB THR A 429 -0.124 -11.064 0.542 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.587 -12.377 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.411 -12.937 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.793 -11.816 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.940 -13.372 1.319 1.00 0.00 H new ATOM 408 N HIS A 430 -2.389 -9.114 0.333 1.00 0.00 N ATOM 409 CA HIS A 430 -3.078 -8.104 1.129 1.00 0.00 C ATOM 410 C HIS A 430 -4.473 -7.834 0.576 1.00 0.00 C ATOM 411 O HIS A 430 -5.323 -7.265 1.261 1.00 0.00 O ATOM 412 CB HIS A 430 -2.268 -6.807 1.158 1.00 0.00 C ATOM 413 CG HIS A 430 -2.965 -5.682 1.858 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.056 -5.591 3.231 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.604 -4.594 1.367 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.723 -4.497 3.554 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.067 -3.874 2.441 1.00 0.00 N ATOM 0 H HIS A 430 -1.610 -8.756 -0.220 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.177 -8.484 2.146 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.314 -6.995 1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.045 -6.505 0.135 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.727 -4.340 0.325 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.949 -4.168 4.558 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.591 -3.001 2.388 1.00 0.00 H new ATOM 425 N GLU A 431 -4.702 -8.246 -0.667 1.00 0.00 N ATOM 426 CA GLU A 431 -5.995 -8.047 -1.312 1.00 0.00 C ATOM 427 C GLU A 431 -6.993 -9.113 -0.871 1.00 0.00 C ATOM 428 O GLU A 431 -8.205 -8.914 -0.949 1.00 0.00 O ATOM 429 CB GLU A 431 -5.840 -8.076 -2.834 1.00 0.00 C ATOM 430 CG GLU A 431 -6.833 -7.187 -3.563 1.00 0.00 C ATOM 431 CD GLU A 431 -7.136 -7.678 -4.966 1.00 0.00 C ATOM 432 OE1 GLU A 431 -8.076 -8.484 -5.123 1.00 0.00 O ATOM 433 OE2 GLU A 431 -6.431 -7.256 -5.906 1.00 0.00 O ATOM 0 H GLU A 431 -4.009 -8.719 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.376 -7.071 -1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -4.828 -7.765 -3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -5.958 -9.102 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.760 -7.139 -2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.437 -6.173 -3.615 1.00 0.00 H new ATOM 440 N ARG A 432 -6.474 -10.245 -0.407 1.00 0.00 N ATOM 441 CA ARG A 432 -7.319 -11.344 0.045 1.00 0.00 C ATOM 442 C ARG A 432 -8.166 -10.922 1.241 1.00 0.00 C ATOM 443 O ARG A 432 -9.363 -11.208 1.298 1.00 0.00 O ATOM 444 CB ARG A 432 -6.461 -12.556 0.416 1.00 0.00 C ATOM 445 CG ARG A 432 -5.836 -13.250 -0.783 1.00 0.00 C ATOM 446 CD ARG A 432 -5.268 -14.609 -0.406 1.00 0.00 C ATOM 447 NE ARG A 432 -6.290 -15.497 0.141 1.00 0.00 N ATOM 448 CZ ARG A 432 -7.257 -16.042 -0.588 1.00 0.00 C ATOM 449 NH1 ARG A 432 -7.332 -15.792 -1.888 1.00 0.00 N ATOM 450 NH2 ARG A 432 -8.150 -16.841 -0.018 1.00 0.00 N ATOM 0 H ARG A 432 -5.473 -10.425 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 432 -7.986 -11.616 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.669 -12.236 1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.076 -13.273 0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.585 -13.372 -1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -5.044 -12.625 -1.195 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.820 -15.071 -1.285 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.472 -14.478 0.327 1.00 0.00 H new ATOM 0 HE ARG A 432 -6.259 -15.710 1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -6.646 -15.180 -2.330 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -8.076 -16.212 -2.446 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -8.094 -17.037 0.981 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -8.892 -17.259 -0.579 1.00 0.00 H new ATOM 464 N ILE A 433 -7.539 -10.241 2.193 1.00 0.00 N ATOM 465 CA ILE A 433 -8.235 -9.779 3.387 1.00 0.00 C ATOM 466 C ILE A 433 -9.434 -8.910 3.023 1.00 0.00 C ATOM 467 O ILE A 433 -10.386 -8.791 3.795 1.00 0.00 O ATOM 468 CB ILE A 433 -7.298 -8.979 4.312 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.974 -8.722 5.661 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.900 -7.666 3.655 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.108 -7.954 6.634 1.00 0.00 C ATOM 0 H ILE A 433 -6.549 -9.997 2.161 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.580 -10.668 3.914 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.395 -9.565 4.485 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.899 -8.169 5.495 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.250 -9.677 6.108 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.238 -7.112 4.321 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.383 -7.870 2.717 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.793 -7.073 3.456 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.651 -7.808 7.568 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.194 -8.515 6.829 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.854 -6.984 6.207 1.00 0.00 H new ATOM 483 N HIS A 434 -9.382 -8.305 1.840 1.00 0.00 N ATOM 484 CA HIS A 434 -10.465 -7.449 1.371 1.00 0.00 C ATOM 485 C HIS A 434 -11.469 -8.246 0.543 1.00 0.00 C ATOM 486 O HIS A 434 -12.681 -8.075 0.682 1.00 0.00 O ATOM 487 CB HIS A 434 -9.907 -6.292 0.541 1.00 0.00 C ATOM 488 CG HIS A 434 -9.091 -5.322 1.339 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.545 -4.732 2.500 1.00 0.00 N ATOM 490 CD2 HIS A 434 -7.842 -4.841 1.138 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.611 -3.929 2.977 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.567 -3.978 2.170 1.00 0.00 N ATOM 0 H HIS A 434 -8.601 -8.392 1.189 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.979 -7.046 2.244 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.292 -6.696 -0.263 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.735 -5.759 0.073 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.459 -4.891 2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.184 -5.090 0.318 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.688 -3.333 3.875 1.00 0.00 H new