USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 187 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 415 CYS SG : rot -154:sc= -1.5 USER MOD Set 1.2: A 418 CYS SG : rot -100:sc= -0.649 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -1.41 K(o=-6.1,f=-9.7) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -2.52! C(o=-6.1!,f=-12!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -2! C(o=-2!,f=-3.1!) USER MOD Single : A 429 ASN :FLIP amide:sc= -0.0154 F(o=-0.95,f=-0.015) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.0457 X(o=-0.046,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.812 0.910 -11.339 1.00 0.00 N ATOM 123 CA PRO A 412 7.420 1.977 -12.265 1.00 0.00 C ATOM 124 C PRO A 412 5.983 2.438 -12.043 1.00 0.00 C ATOM 125 O PRO A 412 5.709 3.637 -11.980 1.00 0.00 O ATOM 126 CB PRO A 412 7.565 1.323 -13.641 1.00 0.00 C ATOM 127 CG PRO A 412 7.402 -0.136 -13.387 1.00 0.00 C ATOM 128 CD PRO A 412 7.978 -0.385 -12.020 1.00 0.00 C ATOM 0 HA PRO A 412 8.029 2.872 -12.137 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.810 1.691 -14.335 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.537 1.542 -14.083 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.351 -0.424 -13.426 1.00 0.00 H new ATOM 0 HG3 PRO A 412 7.922 -0.724 -14.143 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.448 -1.183 -11.500 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.026 -0.680 -12.073 1.00 0.00 H new ATOM 136 N TYR A 413 5.071 1.480 -11.924 1.00 0.00 N ATOM 137 CA TYR A 413 3.662 1.788 -11.711 1.00 0.00 C ATOM 138 C TYR A 413 3.463 2.549 -10.403 1.00 0.00 C ATOM 139 O TYR A 413 3.318 1.947 -9.339 1.00 0.00 O ATOM 140 CB TYR A 413 2.833 0.503 -11.698 1.00 0.00 C ATOM 141 CG TYR A 413 2.830 -0.229 -13.021 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.601 0.217 -14.086 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.056 -1.368 -13.205 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.601 -0.448 -15.297 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.050 -2.041 -14.411 1.00 0.00 C ATOM 146 CZ TYR A 413 2.823 -1.577 -15.454 1.00 0.00 C ATOM 147 OH TYR A 413 2.821 -2.243 -16.658 1.00 0.00 O ATOM 0 H TYR A 413 5.282 0.483 -11.971 1.00 0.00 H new ATOM 0 HA TYR A 413 3.326 2.420 -12.533 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.220 -0.161 -10.926 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.806 0.746 -11.424 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.212 1.100 -13.966 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.448 -1.734 -12.391 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.206 -0.087 -16.115 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.443 -2.926 -14.536 1.00 0.00 H new ATOM 0 HH TYR A 413 2.222 -3.017 -16.603 1.00 0.00 H new ATOM 157 N ILE A 414 3.455 3.874 -10.493 1.00 0.00 N ATOM 158 CA ILE A 414 3.271 4.718 -9.319 1.00 0.00 C ATOM 159 C ILE A 414 1.825 5.186 -9.199 1.00 0.00 C ATOM 160 O ILE A 414 1.246 5.701 -10.156 1.00 0.00 O ATOM 161 CB ILE A 414 4.196 5.949 -9.360 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.661 5.512 -9.413 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.947 6.839 -8.151 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.997 4.404 -8.439 1.00 0.00 C ATOM 0 H ILE A 414 3.574 4.387 -11.367 1.00 0.00 H new ATOM 0 HA ILE A 414 3.527 4.111 -8.451 1.00 0.00 H new ATOM 0 HB ILE A 414 3.974 6.522 -10.261 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.896 5.180 -10.424 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.296 6.373 -9.205 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.608 7.705 -8.194 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.910 7.174 -8.153 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.145 6.277 -7.238 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.052 4.145 -8.532 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.794 4.740 -7.422 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.388 3.528 -8.660 1.00 0.00 H new ATOM 176 N CYS A 415 1.247 5.006 -8.016 1.00 0.00 N ATOM 177 CA CYS A 415 -0.132 5.410 -7.768 1.00 0.00 C ATOM 178 C CYS A 415 -0.332 6.887 -8.098 1.00 0.00 C ATOM 179 O CYS A 415 0.461 7.736 -7.693 1.00 0.00 O ATOM 180 CB CYS A 415 -0.509 5.146 -6.310 1.00 0.00 C ATOM 181 SG CYS A 415 -2.292 5.292 -5.964 1.00 0.00 S ATOM 0 H CYS A 415 1.713 4.583 -7.213 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.780 4.819 -8.415 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.178 4.144 -6.036 1.00 0.00 H new ATOM 0 HB3 CYS A 415 0.032 5.846 -5.674 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.468 5.595 -4.712 1.00 0.00 H new ATOM 186 N GLN A 416 -1.399 7.184 -8.834 1.00 0.00 N ATOM 187 CA GLN A 416 -1.703 8.557 -9.217 1.00 0.00 C ATOM 188 C GLN A 416 -2.641 9.209 -8.207 1.00 0.00 C ATOM 189 O GLN A 416 -3.317 10.191 -8.516 1.00 0.00 O ATOM 190 CB GLN A 416 -2.332 8.592 -10.611 1.00 0.00 C ATOM 191 CG GLN A 416 -1.413 8.076 -11.706 1.00 0.00 C ATOM 192 CD GLN A 416 -0.410 9.116 -12.165 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.781 10.155 -12.711 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.870 8.841 -11.944 1.00 0.00 N ATOM 0 H GLN A 416 -2.066 6.493 -9.176 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.769 9.119 -9.233 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.245 7.996 -10.604 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.622 9.617 -10.844 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.879 7.198 -11.343 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -2.013 7.755 -12.557 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.133 7.967 -11.488 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.591 9.504 -12.230 1.00 0.00 H new ATOM 203 N SER A 417 -2.678 8.656 -6.998 1.00 0.00 N ATOM 204 CA SER A 417 -3.537 9.182 -5.943 1.00 0.00 C ATOM 205 C SER A 417 -2.707 9.661 -4.756 1.00 0.00 C ATOM 206 O SER A 417 -2.904 10.766 -4.251 1.00 0.00 O ATOM 207 CB SER A 417 -4.532 8.114 -5.487 1.00 0.00 C ATOM 208 OG SER A 417 -5.730 8.177 -6.242 1.00 0.00 O ATOM 0 H SER A 417 -2.123 7.845 -6.725 1.00 0.00 H new ATOM 0 HA SER A 417 -4.087 10.032 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.084 7.126 -5.592 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.757 8.250 -4.429 1.00 0.00 H new ATOM 0 HG SER A 417 -6.349 7.483 -5.932 1.00 0.00 H new ATOM 214 N CYS A 418 -1.778 8.820 -4.314 1.00 0.00 N ATOM 215 CA CYS A 418 -0.917 9.154 -3.186 1.00 0.00 C ATOM 216 C CYS A 418 0.541 9.253 -3.625 1.00 0.00 C ATOM 217 O CYS A 418 1.278 10.129 -3.174 1.00 0.00 O ATOM 218 CB CYS A 418 -1.059 8.105 -2.081 1.00 0.00 C ATOM 219 SG CYS A 418 -0.747 6.397 -2.633 1.00 0.00 S ATOM 0 H CYS A 418 -1.602 7.901 -4.720 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.228 10.124 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.367 8.347 -1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.065 8.163 -1.666 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.880 5.795 -2.842 1.00 0.00 H new ATOM 224 N GLY A 419 0.951 8.347 -4.508 1.00 0.00 N ATOM 225 CA GLY A 419 2.318 8.350 -4.993 1.00 0.00 C ATOM 226 C GLY A 419 3.022 7.029 -4.751 1.00 0.00 C ATOM 227 O GLY A 419 4.228 6.910 -4.967 1.00 0.00 O ATOM 0 H GLY A 419 0.360 7.611 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.321 8.570 -6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.873 9.149 -4.502 1.00 0.00 H new ATOM 231 N LYS A 420 2.268 6.033 -4.299 1.00 0.00 N ATOM 232 CA LYS A 420 2.825 4.714 -4.026 1.00 0.00 C ATOM 233 C LYS A 420 3.473 4.127 -5.276 1.00 0.00 C ATOM 234 O LYS A 420 3.479 4.753 -6.335 1.00 0.00 O ATOM 235 CB LYS A 420 1.732 3.771 -3.515 1.00 0.00 C ATOM 236 CG LYS A 420 1.575 3.784 -2.005 1.00 0.00 C ATOM 237 CD LYS A 420 0.933 2.503 -1.500 1.00 0.00 C ATOM 238 CE LYS A 420 0.745 2.531 0.009 1.00 0.00 C ATOM 239 NZ LYS A 420 0.666 1.159 0.584 1.00 0.00 N ATOM 0 H LYS A 420 1.268 6.115 -4.114 1.00 0.00 H new ATOM 0 HA LYS A 420 3.591 4.823 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.782 4.047 -3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.959 2.756 -3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.552 3.911 -1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.966 4.638 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -0.033 2.363 -1.985 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.554 1.651 -1.775 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.574 3.070 0.468 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.165 3.079 0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.538 1.221 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -0.140 0.653 0.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.545 0.644 0.375 1.00 0.00 H new ATOM 253 N GLY A 421 4.018 2.921 -5.145 1.00 0.00 N ATOM 254 CA GLY A 421 4.659 2.271 -6.273 1.00 0.00 C ATOM 255 C GLY A 421 4.504 0.763 -6.237 1.00 0.00 C ATOM 256 O GLY A 421 4.515 0.156 -5.167 1.00 0.00 O ATOM 0 H GLY A 421 4.027 2.383 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.233 2.655 -7.200 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.719 2.524 -6.280 1.00 0.00 H new ATOM 260 N PHE A 422 4.358 0.158 -7.411 1.00 0.00 N ATOM 261 CA PHE A 422 4.197 -1.288 -7.511 1.00 0.00 C ATOM 262 C PHE A 422 5.000 -1.846 -8.682 1.00 0.00 C ATOM 263 O PHE A 422 5.704 -1.109 -9.373 1.00 0.00 O ATOM 264 CB PHE A 422 2.718 -1.648 -7.674 1.00 0.00 C ATOM 265 CG PHE A 422 1.867 -1.229 -6.510 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.658 0.113 -6.234 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.275 -2.177 -5.691 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.876 0.500 -5.163 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.491 -1.795 -4.618 1.00 0.00 C ATOM 270 CZ PHE A 422 0.291 -0.455 -4.355 1.00 0.00 C ATOM 0 H PHE A 422 4.348 0.646 -8.306 1.00 0.00 H new ATOM 0 HA PHE A 422 4.573 -1.734 -6.591 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.336 -1.179 -8.581 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.628 -2.726 -7.811 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.112 0.865 -6.863 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.428 -3.227 -5.893 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.722 1.549 -4.958 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.036 -2.544 -3.987 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.322 -0.154 -3.519 1.00 0.00 H new ATOM 280 N SER A 423 4.890 -3.152 -8.899 1.00 0.00 N ATOM 281 CA SER A 423 5.609 -3.811 -9.983 1.00 0.00 C ATOM 282 C SER A 423 4.641 -4.311 -11.052 1.00 0.00 C ATOM 283 O SER A 423 4.948 -4.285 -12.244 1.00 0.00 O ATOM 284 CB SER A 423 6.435 -4.978 -9.441 1.00 0.00 C ATOM 285 OG SER A 423 7.307 -4.550 -8.409 1.00 0.00 O ATOM 0 H SER A 423 4.309 -3.776 -8.338 1.00 0.00 H new ATOM 0 HA SER A 423 6.279 -3.081 -10.437 1.00 0.00 H new ATOM 0 HB2 SER A 423 5.769 -5.753 -9.061 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.014 -5.424 -10.249 1.00 0.00 H new ATOM 0 HG SER A 423 7.823 -5.315 -8.078 1.00 0.00 H new ATOM 291 N ARG A 424 3.471 -4.765 -10.615 1.00 0.00 N ATOM 292 CA ARG A 424 2.458 -5.273 -11.533 1.00 0.00 C ATOM 293 C ARG A 424 1.255 -4.336 -11.586 1.00 0.00 C ATOM 294 O ARG A 424 0.981 -3.583 -10.651 1.00 0.00 O ATOM 295 CB ARG A 424 2.010 -6.672 -11.109 1.00 0.00 C ATOM 296 CG ARG A 424 3.074 -7.739 -11.309 1.00 0.00 C ATOM 297 CD ARG A 424 2.453 -9.099 -11.588 1.00 0.00 C ATOM 298 NE ARG A 424 3.463 -10.148 -11.705 1.00 0.00 N ATOM 299 CZ ARG A 424 3.182 -11.446 -11.667 1.00 0.00 C ATOM 300 NH1 ARG A 424 1.929 -11.852 -11.517 1.00 0.00 N ATOM 301 NH2 ARG A 424 4.155 -12.340 -11.781 1.00 0.00 N ATOM 0 H ARG A 424 3.201 -4.792 -9.632 1.00 0.00 H new ATOM 0 HA ARG A 424 2.899 -5.327 -12.528 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.723 -6.649 -10.058 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.121 -6.947 -11.676 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.723 -7.457 -12.138 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.702 -7.800 -10.420 1.00 0.00 H new ATOM 0 HD2 ARG A 424 1.759 -9.352 -10.787 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.872 -9.050 -12.509 1.00 0.00 H new ATOM 0 HE ARG A 424 4.437 -9.869 -11.822 1.00 0.00 H new ATOM 0 HH11 ARG A 424 1.178 -11.167 -11.430 1.00 0.00 H new ATOM 0 HH12 ARG A 424 1.716 -12.849 -11.488 1.00 0.00 H new ATOM 0 HH21 ARG A 424 5.120 -12.031 -11.898 1.00 0.00 H new ATOM 0 HH22 ARG A 424 3.938 -13.336 -11.752 1.00 0.00 H new ATOM 315 N PRO A 425 0.518 -4.382 -12.707 1.00 0.00 N ATOM 316 CA PRO A 425 -0.667 -3.544 -12.909 1.00 0.00 C ATOM 317 C PRO A 425 -1.829 -3.957 -12.012 1.00 0.00 C ATOM 318 O PRO A 425 -2.656 -3.129 -11.630 1.00 0.00 O ATOM 319 CB PRO A 425 -1.019 -3.777 -14.380 1.00 0.00 C ATOM 320 CG PRO A 425 -0.457 -5.119 -14.696 1.00 0.00 C ATOM 321 CD PRO A 425 0.786 -5.255 -13.862 1.00 0.00 C ATOM 0 HA PRO A 425 -0.475 -2.500 -12.662 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -2.097 -3.752 -14.538 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.586 -3.006 -15.018 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.173 -5.907 -14.461 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.226 -5.205 -15.758 1.00 0.00 H new ATOM 0 HD2 PRO A 425 0.953 -6.287 -13.555 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.674 -4.937 -14.409 1.00 0.00 H new ATOM 329 N ASP A 426 -1.885 -5.242 -11.678 1.00 0.00 N ATOM 330 CA ASP A 426 -2.945 -5.764 -10.824 1.00 0.00 C ATOM 331 C ASP A 426 -2.651 -5.475 -9.355 1.00 0.00 C ATOM 332 O ASP A 426 -3.566 -5.276 -8.555 1.00 0.00 O ATOM 333 CB ASP A 426 -3.105 -7.270 -11.037 1.00 0.00 C ATOM 334 CG ASP A 426 -4.463 -7.777 -10.592 1.00 0.00 C ATOM 335 OD1 ASP A 426 -4.877 -7.446 -9.461 1.00 0.00 O ATOM 336 OD2 ASP A 426 -5.111 -8.504 -11.373 1.00 0.00 O ATOM 0 H ASP A 426 -1.209 -5.941 -11.986 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.875 -5.265 -11.095 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.962 -7.502 -12.092 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.326 -7.797 -10.486 1.00 0.00 H new ATOM 341 N HIS A 427 -1.369 -5.454 -9.006 1.00 0.00 N ATOM 342 CA HIS A 427 -0.954 -5.190 -7.633 1.00 0.00 C ATOM 343 C HIS A 427 -1.323 -3.768 -7.218 1.00 0.00 C ATOM 344 O HIS A 427 -1.943 -3.556 -6.174 1.00 0.00 O ATOM 345 CB HIS A 427 0.552 -5.402 -7.482 1.00 0.00 C ATOM 346 CG HIS A 427 0.970 -6.835 -7.606 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.264 -7.220 -7.888 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.257 -7.979 -7.484 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.328 -8.539 -7.935 1.00 0.00 C ATOM 350 NE2 HIS A 427 1.124 -9.024 -7.693 1.00 0.00 N ATOM 0 H HIS A 427 -0.599 -5.617 -9.655 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.478 -5.889 -6.981 1.00 0.00 H new ATOM 0 HB2 HIS A 427 1.071 -4.814 -8.239 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.869 -5.022 -6.511 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.797 -8.056 -7.263 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.215 -9.122 -8.137 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.878 -10.013 -7.666 1.00 0.00 H new ATOM 358 N LEU A 428 -0.938 -2.799 -8.040 1.00 0.00 N ATOM 359 CA LEU A 428 -1.228 -1.397 -7.758 1.00 0.00 C ATOM 360 C LEU A 428 -2.732 -1.143 -7.750 1.00 0.00 C ATOM 361 O LEU A 428 -3.251 -0.459 -6.869 1.00 0.00 O ATOM 362 CB LEU A 428 -0.553 -0.498 -8.796 1.00 0.00 C ATOM 363 CG LEU A 428 -1.141 0.905 -8.953 1.00 0.00 C ATOM 364 CD1 LEU A 428 -0.977 1.699 -7.666 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.485 1.631 -10.118 1.00 0.00 C ATOM 0 H LEU A 428 -0.424 -2.957 -8.907 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.833 -1.161 -6.770 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.500 -0.401 -8.533 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.596 -0.998 -9.763 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.206 0.811 -9.164 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.401 2.695 -7.796 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.495 1.187 -6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 428 0.082 1.785 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.916 2.628 -10.215 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.587 1.715 -9.937 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.655 1.071 -11.038 1.00 0.00 H new ATOM 377 N ASN A 429 -3.426 -1.700 -8.737 1.00 0.00 N ATOM 378 CA ASN A 429 -4.872 -1.535 -8.843 1.00 0.00 C ATOM 379 C ASN A 429 -5.554 -1.853 -7.516 1.00 0.00 C ATOM 380 O ASN A 429 -6.326 -1.050 -6.994 1.00 0.00 O ATOM 381 CB ASN A 429 -5.430 -2.436 -9.945 1.00 0.00 C ATOM 382 CG ASN A 429 -5.424 -1.761 -11.303 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.501 -0.825 -11.494 1.00 0.00 O flip ATOM 384 ND2 ASN A 429 -6.239 -2.077 -12.170 1.00 0.00 N flip ATOM 0 H ASN A 429 -3.011 -2.269 -9.475 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.076 -0.495 -9.096 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -4.841 -3.352 -9.995 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.449 -2.727 -9.691 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -6.931 -2.802 -11.980 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -6.222 -1.614 -13.079 1.00 0.00 H new ATOM 391 N GLY A 430 -5.262 -3.032 -6.975 1.00 0.00 N ATOM 392 CA GLY A 430 -5.855 -3.437 -5.713 1.00 0.00 C ATOM 393 C GLY A 430 -5.750 -2.360 -4.652 1.00 0.00 C ATOM 394 O GLY A 430 -6.682 -2.150 -3.875 1.00 0.00 O ATOM 0 H GLY A 430 -4.626 -3.714 -7.388 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -6.904 -3.686 -5.871 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.363 -4.342 -5.358 1.00 0.00 H new ATOM 398 N HIS A 431 -4.611 -1.676 -4.615 1.00 0.00 N ATOM 399 CA HIS A 431 -4.386 -0.615 -3.640 1.00 0.00 C ATOM 400 C HIS A 431 -5.300 0.576 -3.912 1.00 0.00 C ATOM 401 O HIS A 431 -5.872 1.155 -2.988 1.00 0.00 O ATOM 402 CB HIS A 431 -2.924 -0.168 -3.668 1.00 0.00 C ATOM 403 CG HIS A 431 -2.724 1.251 -3.231 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.623 1.624 -1.908 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.603 2.390 -3.952 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.451 2.931 -1.833 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.434 3.420 -3.060 1.00 0.00 N ATOM 0 H HIS A 431 -3.829 -1.838 -5.250 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.618 -1.010 -2.651 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.339 -0.824 -3.023 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.536 -0.286 -4.680 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.673 0.989 -1.111 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.634 2.473 -5.028 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.343 3.503 -0.923 1.00 0.00 H new ATOM 415 N ILE A 432 -5.432 0.936 -5.184 1.00 0.00 N ATOM 416 CA ILE A 432 -6.276 2.057 -5.577 1.00 0.00 C ATOM 417 C ILE A 432 -7.754 1.701 -5.455 1.00 0.00 C ATOM 418 O ILE A 432 -8.613 2.581 -5.391 1.00 0.00 O ATOM 419 CB ILE A 432 -5.985 2.502 -7.023 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.475 2.558 -7.267 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.622 3.855 -7.299 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.106 3.004 -8.665 1.00 0.00 C ATOM 0 H ILE A 432 -4.965 0.467 -5.960 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.045 2.879 -4.899 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.419 1.772 -7.707 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.023 3.239 -6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.049 1.572 -7.084 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.407 4.156 -8.324 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.701 3.784 -7.160 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.215 4.596 -6.611 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.021 3.021 -8.767 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.528 2.310 -9.392 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.503 4.003 -8.845 1.00 0.00 H new ATOM 434 N LYS A 433 -8.044 0.405 -5.422 1.00 0.00 N ATOM 435 CA LYS A 433 -9.418 -0.069 -5.304 1.00 0.00 C ATOM 436 C LYS A 433 -9.672 -0.661 -3.921 1.00 0.00 C ATOM 437 O LYS A 433 -10.768 -1.145 -3.636 1.00 0.00 O ATOM 438 CB LYS A 433 -9.712 -1.116 -6.381 1.00 0.00 C ATOM 439 CG LYS A 433 -10.969 -1.927 -6.114 1.00 0.00 C ATOM 440 CD LYS A 433 -11.376 -2.740 -7.331 1.00 0.00 C ATOM 441 CE LYS A 433 -12.857 -3.088 -7.298 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.373 -3.442 -8.649 1.00 0.00 N ATOM 0 H LYS A 433 -7.346 -0.336 -5.475 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.084 0.783 -5.443 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.810 -0.616 -7.345 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.862 -1.794 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.800 -2.595 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.782 -1.258 -5.834 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.153 -2.177 -8.237 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.787 -3.656 -7.372 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.019 -3.924 -6.617 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.420 -2.242 -6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.385 -3.673 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -13.242 -2.636 -9.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.853 -4.265 -9.015 1.00 0.00 H new ATOM 456 N GLN A 434 -8.655 -0.619 -3.068 1.00 0.00 N ATOM 457 CA GLN A 434 -8.770 -1.151 -1.715 1.00 0.00 C ATOM 458 C GLN A 434 -8.522 -0.061 -0.678 1.00 0.00 C ATOM 459 O GLN A 434 -9.054 -0.112 0.431 1.00 0.00 O ATOM 460 CB GLN A 434 -7.780 -2.300 -1.511 1.00 0.00 C ATOM 461 CG GLN A 434 -7.829 -2.904 -0.117 1.00 0.00 C ATOM 462 CD GLN A 434 -9.186 -3.492 0.217 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.995 -2.866 0.904 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.444 -4.701 -0.268 1.00 0.00 N ATOM 0 H GLN A 434 -7.742 -0.222 -3.289 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.785 -1.527 -1.584 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -7.986 -3.080 -2.244 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.771 -1.938 -1.706 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.070 -3.682 -0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.579 -2.137 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.745 -5.184 -0.833 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.341 -5.147 -0.076 1.00 0.00 H new ATOM 473 N VAL A 435 -7.711 0.926 -1.046 1.00 0.00 N ATOM 474 CA VAL A 435 -7.394 2.030 -0.148 1.00 0.00 C ATOM 475 C VAL A 435 -7.980 3.341 -0.660 1.00 0.00 C ATOM 476 O VAL A 435 -8.512 4.139 0.113 1.00 0.00 O ATOM 477 CB VAL A 435 -5.872 2.194 0.023 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.563 3.241 1.082 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.230 0.861 0.378 1.00 0.00 C ATOM 0 H VAL A 435 -7.262 0.983 -1.960 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.838 1.790 0.818 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.452 2.534 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.483 3.343 1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.990 4.198 0.783 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.994 2.933 2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.155 0.995 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.653 0.490 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.421 0.141 -0.418 1.00 0.00 H new ATOM 489 N HIS A 436 -7.881 3.557 -1.968 1.00 0.00 N ATOM 490 CA HIS A 436 -8.403 4.771 -2.584 1.00 0.00 C ATOM 491 C HIS A 436 -9.860 4.588 -2.996 1.00 0.00 C ATOM 492 O HIS A 436 -10.578 5.561 -3.231 1.00 0.00 O ATOM 493 CB HIS A 436 -7.560 5.154 -3.801 1.00 0.00 C ATOM 494 CG HIS A 436 -6.191 5.649 -3.450 1.00 0.00 C ATOM 495 ND1 HIS A 436 -5.971 6.741 -2.637 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.967 5.194 -3.805 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.671 6.937 -2.508 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.039 6.011 -3.207 1.00 0.00 N ATOM 0 H HIS A 436 -7.444 2.907 -2.621 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.350 5.574 -1.848 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.467 4.287 -4.456 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.083 5.926 -4.366 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.699 7.309 -2.203 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.759 4.346 -4.440 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.204 7.721 -1.930 1.00 0.00 H new