USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 459 CYS SG : rot -139:sc= -0.116 USER MOD Set 1.2: A 462 CYS SG : rot 180:sc= 0.329 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.115 K(o=0.33,f=-4.4!) USER MOD Set 2.1: A 458 LYS NZ :NH3+ -149:sc= 0.442 (180deg=0.133) USER MOD Set 2.2: A 460 HIS : no HD1:sc= 0.0119 K(o=0.45,f=-0.26) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 464 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0412) USER MOD Single : A 469 ASN : amide:sc= 0.309 K(o=0.31,f=-1.9!) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= 0.00624 K(o=0.0062,f=-1.5) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.126 -5.311 -3.250 1.00 0.00 N ATOM 125 CA PRO A 456 -12.525 -4.114 -2.655 1.00 0.00 C ATOM 126 C PRO A 456 -11.001 -4.177 -2.639 1.00 0.00 C ATOM 127 O PRO A 456 -10.416 -5.146 -2.157 1.00 0.00 O ATOM 128 CB PRO A 456 -13.075 -4.114 -1.227 1.00 0.00 C ATOM 129 CG PRO A 456 -13.388 -5.542 -0.941 1.00 0.00 C ATOM 130 CD PRO A 456 -13.818 -6.142 -2.251 1.00 0.00 C ATOM 0 HA PRO A 456 -12.766 -3.213 -3.219 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.344 -3.720 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.965 -3.490 -1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.516 -6.060 -0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.178 -5.626 -0.195 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.527 -7.189 -2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.900 -6.102 -2.375 1.00 0.00 H new ATOM 138 N TYR A 457 -10.366 -3.138 -3.168 1.00 0.00 N ATOM 139 CA TYR A 457 -8.910 -3.076 -3.216 1.00 0.00 C ATOM 140 C TYR A 457 -8.334 -2.727 -1.847 1.00 0.00 C ATOM 141 O TYR A 457 -8.854 -1.861 -1.144 1.00 0.00 O ATOM 142 CB TYR A 457 -8.456 -2.045 -4.251 1.00 0.00 C ATOM 143 CG TYR A 457 -8.824 -2.410 -5.671 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.115 -2.217 -6.147 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.880 -2.947 -6.538 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.456 -2.549 -7.444 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.212 -3.281 -7.837 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.501 -3.081 -8.285 1.00 0.00 C ATOM 149 OH TYR A 457 -9.837 -3.412 -9.578 1.00 0.00 O ATOM 0 H TYR A 457 -10.836 -2.327 -3.570 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.539 -4.059 -3.506 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.898 -1.079 -4.007 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.374 -1.927 -4.184 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.865 -1.800 -5.491 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.870 -3.106 -6.191 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.465 -2.393 -7.797 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.466 -3.697 -8.498 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.051 -3.773 -10.038 1.00 0.00 H new ATOM 159 N LYS A 458 -7.255 -3.407 -1.476 1.00 0.00 N ATOM 160 CA LYS A 458 -6.604 -3.170 -0.193 1.00 0.00 C ATOM 161 C LYS A 458 -5.154 -2.741 -0.389 1.00 0.00 C ATOM 162 O LYS A 458 -4.350 -3.477 -0.962 1.00 0.00 O ATOM 163 CB LYS A 458 -6.661 -4.431 0.672 1.00 0.00 C ATOM 164 CG LYS A 458 -6.040 -4.254 2.047 1.00 0.00 C ATOM 165 CD LYS A 458 -5.434 -5.551 2.556 1.00 0.00 C ATOM 166 CE LYS A 458 -4.233 -5.291 3.453 1.00 0.00 C ATOM 167 NZ LYS A 458 -2.986 -5.087 2.665 1.00 0.00 N ATOM 0 H LYS A 458 -6.812 -4.128 -2.046 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.137 -2.365 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.701 -4.735 0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.149 -5.241 0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.270 -3.484 2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.799 -3.906 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.187 -6.113 3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.131 -6.169 1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.422 -4.411 4.067 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.099 -6.132 4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -2.170 -5.427 3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -3.049 -5.617 1.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -2.867 -4.075 2.459 1.00 0.00 H new ATOM 181 N CYS A 459 -4.825 -1.546 0.090 1.00 0.00 N ATOM 182 CA CYS A 459 -3.471 -1.019 -0.032 1.00 0.00 C ATOM 183 C CYS A 459 -2.471 -1.914 0.694 1.00 0.00 C ATOM 184 O CYS A 459 -2.578 -2.133 1.901 1.00 0.00 O ATOM 185 CB CYS A 459 -3.402 0.402 0.532 1.00 0.00 C ATOM 186 SG CYS A 459 -1.921 1.333 0.022 1.00 0.00 S ATOM 0 H CYS A 459 -5.478 -0.924 0.567 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.211 -0.997 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.289 0.950 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.429 0.351 1.620 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.471 2.019 1.030 1.00 0.00 H new ATOM 191 N HIS A 460 -1.499 -2.431 -0.051 1.00 0.00 N ATOM 192 CA HIS A 460 -0.478 -3.302 0.520 1.00 0.00 C ATOM 193 C HIS A 460 0.662 -2.484 1.118 1.00 0.00 C ATOM 194 O HIS A 460 1.655 -3.039 1.590 1.00 0.00 O ATOM 195 CB HIS A 460 0.065 -4.254 -0.546 1.00 0.00 C ATOM 196 CG HIS A 460 -0.980 -5.144 -1.143 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.838 -5.912 -0.384 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.305 -5.386 -2.435 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.644 -6.588 -1.183 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.341 -6.287 -2.433 1.00 0.00 N ATOM 0 H HIS A 460 -1.397 -2.262 -1.052 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.938 -3.886 1.317 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.530 -3.670 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.848 -4.872 -0.105 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.836 -4.951 -3.305 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -3.419 -7.271 -0.868 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.802 -6.663 -3.262 1.00 0.00 H new ATOM 208 N GLU A 461 0.513 -1.163 1.094 1.00 0.00 N ATOM 209 CA GLU A 461 1.532 -0.270 1.633 1.00 0.00 C ATOM 210 C GLU A 461 1.280 0.015 3.111 1.00 0.00 C ATOM 211 O GLU A 461 2.204 -0.002 3.924 1.00 0.00 O ATOM 212 CB GLU A 461 1.559 1.042 0.846 1.00 0.00 C ATOM 213 CG GLU A 461 1.568 0.848 -0.661 1.00 0.00 C ATOM 214 CD GLU A 461 2.764 0.048 -1.139 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.713 -0.129 -0.347 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.751 -0.399 -2.305 1.00 0.00 O ATOM 0 H GLU A 461 -0.303 -0.688 0.707 1.00 0.00 H new ATOM 0 HA GLU A 461 2.499 -0.763 1.536 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.690 1.639 1.122 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.442 1.612 1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.652 0.341 -0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.569 1.823 -1.149 1.00 0.00 H new ATOM 223 N CYS A 462 0.022 0.278 3.450 1.00 0.00 N ATOM 224 CA CYS A 462 -0.354 0.568 4.828 1.00 0.00 C ATOM 225 C CYS A 462 -1.420 -0.407 5.318 1.00 0.00 C ATOM 226 O CYS A 462 -1.427 -0.802 6.483 1.00 0.00 O ATOM 227 CB CYS A 462 -0.867 2.005 4.947 1.00 0.00 C ATOM 228 SG CYS A 462 -2.220 2.408 3.796 1.00 0.00 S ATOM 0 H CYS A 462 -0.754 0.296 2.789 1.00 0.00 H new ATOM 0 HA CYS A 462 0.532 0.453 5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.210 2.174 5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.038 2.691 4.772 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.587 3.643 3.973 1.00 0.00 H new ATOM 233 N GLY A 463 -2.321 -0.791 4.419 1.00 0.00 N ATOM 234 CA GLY A 463 -3.379 -1.717 4.778 1.00 0.00 C ATOM 235 C GLY A 463 -4.745 -1.059 4.793 1.00 0.00 C ATOM 236 O GLY A 463 -5.659 -1.522 5.476 1.00 0.00 O ATOM 0 H GLY A 463 -2.337 -0.477 3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.387 -2.547 4.071 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.171 -2.138 5.762 1.00 0.00 H new ATOM 240 N LYS A 464 -4.885 0.026 4.039 1.00 0.00 N ATOM 241 CA LYS A 464 -6.148 0.751 3.968 1.00 0.00 C ATOM 242 C LYS A 464 -7.016 0.222 2.830 1.00 0.00 C ATOM 243 O LYS A 464 -6.572 0.140 1.684 1.00 0.00 O ATOM 244 CB LYS A 464 -5.891 2.247 3.774 1.00 0.00 C ATOM 245 CG LYS A 464 -5.706 3.006 5.077 1.00 0.00 C ATOM 246 CD LYS A 464 -6.114 4.463 4.937 1.00 0.00 C ATOM 247 CE LYS A 464 -5.982 5.208 6.256 1.00 0.00 C ATOM 248 NZ LYS A 464 -4.559 5.369 6.662 1.00 0.00 N ATOM 0 H LYS A 464 -4.139 0.423 3.468 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.679 0.599 4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.001 2.377 3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.726 2.682 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.299 2.535 5.861 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.663 2.948 5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.493 4.945 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -7.144 4.521 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -6.447 6.190 6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -6.523 4.668 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -4.504 5.982 7.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -4.155 4.438 6.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -4.022 5.800 5.883 1.00 0.00 H new ATOM 262 N VAL A 465 -8.255 -0.135 3.153 1.00 0.00 N ATOM 263 CA VAL A 465 -9.185 -0.654 2.157 1.00 0.00 C ATOM 264 C VAL A 465 -10.028 0.466 1.558 1.00 0.00 C ATOM 265 O VAL A 465 -10.350 1.445 2.232 1.00 0.00 O ATOM 266 CB VAL A 465 -10.119 -1.718 2.763 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.992 -2.339 1.683 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.312 -2.785 3.487 1.00 0.00 C ATOM 0 H VAL A 465 -8.638 -0.074 4.096 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.585 -1.113 1.371 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.771 -1.233 3.490 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.645 -3.088 2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.597 -1.563 1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.360 -2.811 0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.988 -3.529 3.909 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.634 -3.268 2.783 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.735 -2.323 4.288 1.00 0.00 H new ATOM 278 N PHE A 466 -10.384 0.315 0.286 1.00 0.00 N ATOM 279 CA PHE A 466 -11.191 1.314 -0.405 1.00 0.00 C ATOM 280 C PHE A 466 -12.354 0.657 -1.144 1.00 0.00 C ATOM 281 O PHE A 466 -12.425 -0.567 -1.247 1.00 0.00 O ATOM 282 CB PHE A 466 -10.327 2.104 -1.391 1.00 0.00 C ATOM 283 CG PHE A 466 -9.339 3.017 -0.723 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.717 4.283 -0.307 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.031 2.609 -0.513 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.810 5.125 0.308 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.120 3.447 0.102 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.509 4.707 0.512 1.00 0.00 C ATOM 0 H PHE A 466 -10.126 -0.489 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.597 1.997 0.341 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.789 1.405 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.976 2.694 -2.038 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.732 4.616 -0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.720 1.626 -0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.118 6.109 0.629 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.104 3.117 0.262 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.798 5.364 0.991 1.00 0.00 H new ATOM 298 N ARG A 467 -13.263 1.481 -1.654 1.00 0.00 N ATOM 299 CA ARG A 467 -14.424 0.982 -2.381 1.00 0.00 C ATOM 300 C ARG A 467 -14.063 0.665 -3.830 1.00 0.00 C ATOM 301 O ARG A 467 -14.091 -0.493 -4.248 1.00 0.00 O ATOM 302 CB ARG A 467 -15.558 2.007 -2.340 1.00 0.00 C ATOM 303 CG ARG A 467 -16.934 1.403 -2.571 1.00 0.00 C ATOM 304 CD ARG A 467 -18.014 2.473 -2.603 1.00 0.00 C ATOM 305 NE ARG A 467 -19.317 1.947 -2.205 1.00 0.00 N ATOM 306 CZ ARG A 467 -20.363 2.715 -1.921 1.00 0.00 C ATOM 307 NH1 ARG A 467 -20.260 4.035 -1.989 1.00 0.00 N ATOM 308 NH2 ARG A 467 -21.516 2.162 -1.567 1.00 0.00 N ATOM 0 H ARG A 467 -13.218 2.497 -1.577 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.756 0.063 -1.897 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.548 2.508 -1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -15.374 2.770 -3.096 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.938 0.853 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -17.155 0.685 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -17.734 3.290 -1.938 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -18.083 2.889 -3.608 1.00 0.00 H new ATOM 0 HE ARG A 467 -19.430 0.935 -2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -19.375 4.464 -2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -21.065 4.621 -1.770 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -21.599 1.147 -1.513 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -22.319 2.752 -1.349 1.00 0.00 H new ATOM 322 N ARG A 468 -13.725 1.701 -4.590 1.00 0.00 N ATOM 323 CA ARG A 468 -13.361 1.533 -5.992 1.00 0.00 C ATOM 324 C ARG A 468 -11.858 1.712 -6.188 1.00 0.00 C ATOM 325 O ARG A 468 -11.190 2.361 -5.384 1.00 0.00 O ATOM 326 CB ARG A 468 -14.122 2.534 -6.862 1.00 0.00 C ATOM 327 CG ARG A 468 -15.612 2.590 -6.565 1.00 0.00 C ATOM 328 CD ARG A 468 -16.332 3.547 -7.503 1.00 0.00 C ATOM 329 NE ARG A 468 -16.062 3.244 -8.906 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.596 2.213 -9.551 1.00 0.00 C ATOM 331 NH1 ARG A 468 -17.424 1.390 -8.922 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.303 2.004 -10.828 1.00 0.00 N ATOM 0 H ARG A 468 -13.696 2.665 -4.259 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.632 0.521 -6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.694 3.526 -6.719 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.979 2.274 -7.911 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -16.041 1.593 -6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.767 2.905 -5.533 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.405 3.494 -7.321 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -16.022 4.569 -7.287 1.00 0.00 H new ATOM 0 HE ARG A 468 -15.429 3.858 -9.419 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.652 1.548 -7.940 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -17.833 0.599 -9.420 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -15.667 2.635 -11.315 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -16.714 1.212 -11.322 1.00 0.00 H new ATOM 346 N ASN A 469 -11.334 1.131 -7.262 1.00 0.00 N ATOM 347 CA ASN A 469 -9.910 1.225 -7.564 1.00 0.00 C ATOM 348 C ASN A 469 -9.446 2.679 -7.550 1.00 0.00 C ATOM 349 O ASN A 469 -8.376 2.995 -7.029 1.00 0.00 O ATOM 350 CB ASN A 469 -9.613 0.596 -8.927 1.00 0.00 C ATOM 351 CG ASN A 469 -10.678 0.919 -9.957 1.00 0.00 C ATOM 352 OD1 ASN A 469 -11.756 0.325 -9.958 1.00 0.00 O ATOM 353 ND2 ASN A 469 -10.380 1.865 -10.839 1.00 0.00 N ATOM 0 H ASN A 469 -11.874 0.590 -7.938 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.364 0.680 -6.794 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.646 0.950 -9.285 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.535 -0.486 -8.816 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -11.058 2.126 -11.555 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -9.474 2.331 -10.800 1.00 0.00 H new ATOM 360 N SER A 470 -10.259 3.559 -8.126 1.00 0.00 N ATOM 361 CA SER A 470 -9.931 4.979 -8.182 1.00 0.00 C ATOM 362 C SER A 470 -9.590 5.514 -6.795 1.00 0.00 C ATOM 363 O SER A 470 -8.594 6.216 -6.615 1.00 0.00 O ATOM 364 CB SER A 470 -11.099 5.770 -8.774 1.00 0.00 C ATOM 365 OG SER A 470 -10.770 7.142 -8.908 1.00 0.00 O ATOM 0 H SER A 470 -11.149 3.314 -8.560 1.00 0.00 H new ATOM 0 HA SER A 470 -9.057 5.100 -8.823 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.364 5.359 -9.748 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.975 5.664 -8.135 1.00 0.00 H new ATOM 0 HG SER A 470 -11.532 7.625 -9.290 1.00 0.00 H new ATOM 371 N HIS A 471 -10.423 5.176 -5.816 1.00 0.00 N ATOM 372 CA HIS A 471 -10.211 5.621 -4.443 1.00 0.00 C ATOM 373 C HIS A 471 -8.820 5.227 -3.954 1.00 0.00 C ATOM 374 O HIS A 471 -8.220 5.922 -3.133 1.00 0.00 O ATOM 375 CB HIS A 471 -11.276 5.027 -3.522 1.00 0.00 C ATOM 376 CG HIS A 471 -12.621 5.669 -3.670 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.610 5.164 -4.488 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.140 6.780 -3.097 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.678 5.937 -4.414 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.419 6.925 -3.576 1.00 0.00 N ATOM 0 H HIS A 471 -11.251 4.595 -5.948 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.290 6.708 -4.422 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.367 3.960 -3.726 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.947 5.127 -2.488 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.641 7.431 -2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.605 5.787 -4.947 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.064 7.674 -3.325 1.00 0.00 H new ATOM 388 N LEU A 472 -8.315 4.108 -4.461 1.00 0.00 N ATOM 389 CA LEU A 472 -6.995 3.621 -4.075 1.00 0.00 C ATOM 390 C LEU A 472 -5.901 4.317 -4.877 1.00 0.00 C ATOM 391 O LEU A 472 -4.794 4.529 -4.383 1.00 0.00 O ATOM 392 CB LEU A 472 -6.909 2.107 -4.279 1.00 0.00 C ATOM 393 CG LEU A 472 -5.567 1.460 -3.938 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.471 1.185 -2.445 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.377 0.175 -4.732 1.00 0.00 C ATOM 0 H LEU A 472 -8.799 3.521 -5.140 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.845 3.849 -3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.682 1.634 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.142 1.887 -5.321 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.771 2.153 -4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.509 0.724 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.561 2.122 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.274 0.511 -2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.416 -0.272 -4.476 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.178 -0.524 -4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.401 0.399 -5.798 1.00 0.00 H new ATOM 407 N ALA A 473 -6.220 4.674 -6.117 1.00 0.00 N ATOM 408 CA ALA A 473 -5.266 5.350 -6.987 1.00 0.00 C ATOM 409 C ALA A 473 -4.798 6.664 -6.371 1.00 0.00 C ATOM 410 O ALA A 473 -3.598 6.918 -6.264 1.00 0.00 O ATOM 411 CB ALA A 473 -5.882 5.597 -8.356 1.00 0.00 C ATOM 0 H ALA A 473 -7.132 4.506 -6.541 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.397 4.703 -7.104 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.158 6.103 -8.995 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.161 4.645 -8.807 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.769 6.221 -8.249 1.00 0.00 H new ATOM 417 N ARG A 474 -5.752 7.497 -5.968 1.00 0.00 N ATOM 418 CA ARG A 474 -5.437 8.786 -5.365 1.00 0.00 C ATOM 419 C ARG A 474 -4.724 8.601 -4.028 1.00 0.00 C ATOM 420 O ARG A 474 -3.932 9.447 -3.613 1.00 0.00 O ATOM 421 CB ARG A 474 -6.713 9.605 -5.165 1.00 0.00 C ATOM 422 CG ARG A 474 -7.293 10.154 -6.459 1.00 0.00 C ATOM 423 CD ARG A 474 -6.709 11.517 -6.797 1.00 0.00 C ATOM 424 NE ARG A 474 -6.987 11.904 -8.178 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.328 11.417 -9.223 1.00 0.00 C ATOM 426 NH1 ARG A 474 -5.358 10.530 -9.046 1.00 0.00 N ATOM 427 NH2 ARG A 474 -6.638 11.818 -10.450 1.00 0.00 N ATOM 0 H ARG A 474 -6.750 7.302 -6.048 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.771 9.322 -6.041 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.462 8.982 -4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.500 10.435 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.091 9.458 -7.273 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.376 10.233 -6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -7.121 12.266 -6.121 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.631 11.500 -6.635 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.727 12.585 -8.349 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -5.116 10.220 -8.105 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -4.854 10.158 -9.851 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.383 12.501 -10.591 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.131 11.444 -11.252 1.00 0.00 H new ATOM 441 N HIS A 475 -5.012 7.489 -3.359 1.00 0.00 N ATOM 442 CA HIS A 475 -4.399 7.193 -2.069 1.00 0.00 C ATOM 443 C HIS A 475 -2.915 6.878 -2.232 1.00 0.00 C ATOM 444 O HIS A 475 -2.091 7.283 -1.412 1.00 0.00 O ATOM 445 CB HIS A 475 -5.111 6.016 -1.400 1.00 0.00 C ATOM 446 CG HIS A 475 -4.429 5.532 -0.158 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.391 6.260 1.013 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.758 4.383 0.093 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.724 5.581 1.929 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.330 4.438 1.397 1.00 0.00 N ATOM 0 H HIS A 475 -5.666 6.779 -3.689 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.498 8.075 -1.437 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.131 6.311 -1.153 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.181 5.193 -2.111 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.591 3.574 -0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.533 5.905 2.941 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.795 3.714 1.877 1.00 0.00 H new ATOM 458 N GLN A 476 -2.582 6.153 -3.296 1.00 0.00 N ATOM 459 CA GLN A 476 -1.198 5.783 -3.565 1.00 0.00 C ATOM 460 C GLN A 476 -0.311 7.021 -3.656 1.00 0.00 C ATOM 461 O GLN A 476 0.897 6.950 -3.429 1.00 0.00 O ATOM 462 CB GLN A 476 -1.106 4.978 -4.862 1.00 0.00 C ATOM 463 CG GLN A 476 -1.448 3.507 -4.692 1.00 0.00 C ATOM 464 CD GLN A 476 -0.797 2.631 -5.743 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.932 2.876 -6.943 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.086 1.601 -5.299 1.00 0.00 N ATOM 0 H GLN A 476 -3.252 5.811 -3.985 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.846 5.167 -2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.779 5.416 -5.600 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.096 5.063 -5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.132 3.177 -3.703 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.530 3.382 -4.739 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -0.000 1.435 -4.296 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.374 0.976 -5.961 1.00 0.00 H new ATOM 475 N LEU A 477 -0.919 8.154 -3.990 1.00 0.00 N ATOM 476 CA LEU A 477 -0.185 9.409 -4.112 1.00 0.00 C ATOM 477 C LEU A 477 0.565 9.728 -2.822 1.00 0.00 C ATOM 478 O LEU A 477 1.579 10.427 -2.839 1.00 0.00 O ATOM 479 CB LEU A 477 -1.142 10.551 -4.455 1.00 0.00 C ATOM 480 CG LEU A 477 -2.035 10.334 -5.678 1.00 0.00 C ATOM 481 CD1 LEU A 477 -3.031 11.475 -5.821 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.191 10.200 -6.937 1.00 0.00 C ATOM 0 H LEU A 477 -1.918 8.230 -4.181 1.00 0.00 H new ATOM 0 HA LEU A 477 0.543 9.300 -4.916 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.781 10.735 -3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.555 11.455 -4.615 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.592 9.408 -5.537 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.658 11.303 -6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.657 11.525 -4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.493 12.415 -5.939 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.843 10.046 -7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.607 11.109 -7.082 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.518 9.349 -6.835 1.00 0.00 H new ATOM 494 N ILE A 478 0.060 9.211 -1.707 1.00 0.00 N ATOM 495 CA ILE A 478 0.684 9.439 -0.410 1.00 0.00 C ATOM 496 C ILE A 478 1.927 8.573 -0.238 1.00 0.00 C ATOM 497 O ILE A 478 2.839 8.919 0.514 1.00 0.00 O ATOM 498 CB ILE A 478 -0.294 9.148 0.744 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.189 9.818 2.032 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.444 7.648 0.945 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.829 9.781 3.151 1.00 0.00 C ATOM 0 H ILE A 478 -0.779 8.632 -1.676 1.00 0.00 H new ATOM 0 HA ILE A 478 0.969 10.490 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.270 9.560 0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.103 9.327 2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.445 10.856 1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.138 7.458 1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.828 7.195 0.031 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.527 7.214 1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.419 10.274 4.032 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.736 10.297 2.835 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.067 8.745 3.392 1.00 0.00 H new