USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 324 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 Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -30:sc= -0.13! USER MOD Single : A 25 HIS : no HE2:sc= -6.17! C(o=-6.2!,f=-3!) USER MOD Single : A 27 THR OG1 : rot 179:sc= -0.723! USER MOD Single : A 29 LYS NZ :NH3+ 148:sc= -0.456 (180deg=-1.86!) USER MOD Single : A 32 ASN : amide:sc= -3.61! C(o=-3.6!,f=-4.5!) USER MOD Single : A 33 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.665 K(o=-0.66,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.438 -3.004 6.705 1.00 0.00 N ATOM 130 CA GLN A 10 4.790 -3.449 5.483 1.00 0.00 C ATOM 131 C GLN A 10 4.711 -2.300 4.476 1.00 0.00 C ATOM 132 O GLN A 10 5.062 -2.468 3.309 1.00 0.00 O ATOM 133 CB GLN A 10 3.400 -4.018 5.776 1.00 0.00 C ATOM 134 CG GLN A 10 2.922 -4.913 4.630 1.00 0.00 C ATOM 135 CD GLN A 10 2.520 -6.296 5.146 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.308 -7.228 5.181 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.254 -6.378 5.544 1.00 0.00 N ATOM 0 HA GLN A 10 5.389 -4.248 5.047 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.425 -4.590 6.703 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.693 -3.202 5.924 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.073 -4.447 4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.714 -5.014 3.888 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.648 -5.560 5.488 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.889 -7.259 5.905 1.00 0.00 H new ATOM 146 N CYS A 11 4.247 -1.159 4.963 1.00 0.00 N ATOM 147 CA CYS A 11 4.117 0.017 4.120 1.00 0.00 C ATOM 148 C CYS A 11 5.145 1.053 4.579 1.00 0.00 C ATOM 149 O CYS A 11 4.816 2.226 4.751 1.00 0.00 O ATOM 150 CB CYS A 11 2.693 0.576 4.144 1.00 0.00 C ATOM 151 SG CYS A 11 1.384 -0.670 4.428 1.00 0.00 S ATOM 0 H CYS A 11 3.956 -1.024 5.931 1.00 0.00 H new ATOM 0 HA CYS A 11 4.313 -0.253 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.629 1.334 4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.498 1.077 3.196 1.00 0.00 H new ATOM 156 N ALA A 12 6.370 0.583 4.766 1.00 0.00 N ATOM 157 CA ALA A 12 7.448 1.454 5.202 1.00 0.00 C ATOM 158 C ALA A 12 8.483 1.578 4.082 1.00 0.00 C ATOM 159 O ALA A 12 9.674 1.373 4.308 1.00 0.00 O ATOM 160 CB ALA A 12 8.052 0.909 6.497 1.00 0.00 C ATOM 0 H ALA A 12 6.640 -0.390 4.623 1.00 0.00 H new ATOM 0 HA ALA A 12 7.071 2.455 5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.861 1.562 6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.283 0.869 7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.443 -0.093 6.322 1.00 0.00 H new ATOM 166 N VAL A 13 7.990 1.912 2.898 1.00 0.00 N ATOM 167 CA VAL A 13 8.858 2.065 1.743 1.00 0.00 C ATOM 168 C VAL A 13 9.308 3.523 1.638 1.00 0.00 C ATOM 169 O VAL A 13 8.588 4.431 2.052 1.00 0.00 O ATOM 170 CB VAL A 13 8.145 1.568 0.484 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.110 0.811 -0.430 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.937 0.701 0.844 1.00 0.00 C ATOM 0 H VAL A 13 7.001 2.081 2.714 1.00 0.00 H new ATOM 0 HA VAL A 13 9.755 1.455 1.856 1.00 0.00 H new ATOM 0 HB VAL A 13 7.782 2.439 -0.061 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.578 0.469 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.924 1.472 -0.728 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.517 -0.048 0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.448 0.361 -0.069 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.268 -0.162 1.422 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.233 1.286 1.436 1.00 0.00 H new ATOM 182 N PRO A 14 10.529 3.708 1.069 1.00 0.00 N ATOM 183 CA PRO A 14 11.084 5.041 0.905 1.00 0.00 C ATOM 184 C PRO A 14 10.398 5.784 -0.244 1.00 0.00 C ATOM 185 O PRO A 14 10.770 6.909 -0.570 1.00 0.00 O ATOM 186 CB PRO A 14 12.570 4.822 0.666 1.00 0.00 C ATOM 187 CG PRO A 14 12.714 3.369 0.244 1.00 0.00 C ATOM 188 CD PRO A 14 11.410 2.658 0.567 1.00 0.00 C ATOM 0 HA PRO A 14 10.923 5.673 1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.944 5.492 -0.108 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.145 5.025 1.569 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.932 3.301 -0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.545 2.899 0.770 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.991 2.179 -0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.559 1.877 1.312 1.00 0.00 H new ATOM 196 N ALA A 15 9.407 5.123 -0.824 1.00 0.00 N ATOM 197 CA ALA A 15 8.665 5.706 -1.929 1.00 0.00 C ATOM 198 C ALA A 15 9.399 5.418 -3.240 1.00 0.00 C ATOM 199 O ALA A 15 8.781 5.358 -4.302 1.00 0.00 O ATOM 200 CB ALA A 15 8.477 7.205 -1.684 1.00 0.00 C ATOM 0 H ALA A 15 9.101 4.190 -0.550 1.00 0.00 H new ATOM 0 HA ALA A 15 7.673 5.260 -2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.920 7.642 -2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.925 7.356 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.452 7.686 -1.608 1.00 0.00 H new ATOM 206 N LYS A 16 10.708 5.246 -3.123 1.00 0.00 N ATOM 207 CA LYS A 16 11.533 4.965 -4.285 1.00 0.00 C ATOM 208 C LYS A 16 11.580 3.454 -4.519 1.00 0.00 C ATOM 209 O LYS A 16 12.321 2.978 -5.377 1.00 0.00 O ATOM 210 CB LYS A 16 12.913 5.607 -4.130 1.00 0.00 C ATOM 211 CG LYS A 16 13.687 4.970 -2.973 1.00 0.00 C ATOM 212 CD LYS A 16 14.456 3.734 -3.443 1.00 0.00 C ATOM 213 CE LYS A 16 15.430 3.253 -2.366 1.00 0.00 C ATOM 214 NZ LYS A 16 16.778 3.046 -2.941 1.00 0.00 N ATOM 0 H LYS A 16 11.217 5.296 -2.241 1.00 0.00 H new ATOM 0 HA LYS A 16 11.097 5.412 -5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.477 5.493 -5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.803 6.677 -3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.382 5.697 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.996 4.692 -2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.755 2.936 -3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.004 3.967 -4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.481 3.985 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.068 2.322 -1.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.427 2.720 -2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.728 2.331 -3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.128 3.942 -3.337 1.00 0.00 H new ATOM 228 N ASP A 17 10.778 2.742 -3.741 1.00 0.00 N ATOM 229 CA ASP A 17 10.719 1.294 -3.852 1.00 0.00 C ATOM 230 C ASP A 17 9.256 0.853 -3.937 1.00 0.00 C ATOM 231 O ASP A 17 8.936 -0.302 -3.663 1.00 0.00 O ATOM 232 CB ASP A 17 11.345 0.622 -2.629 1.00 0.00 C ATOM 233 CG ASP A 17 12.519 -0.311 -2.935 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.147 -0.105 -3.996 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.761 -1.210 -2.101 1.00 0.00 O ATOM 0 H ASP A 17 10.164 3.141 -3.031 1.00 0.00 H new ATOM 0 HA ASP A 17 11.270 1.001 -4.746 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.685 1.397 -1.942 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.573 0.053 -2.111 1.00 0.00 H new ATOM 240 N ARG A 18 8.407 1.798 -4.316 1.00 0.00 N ATOM 241 CA ARG A 18 6.987 1.521 -4.440 1.00 0.00 C ATOM 242 C ARG A 18 6.709 0.730 -5.720 1.00 0.00 C ATOM 243 O ARG A 18 7.160 1.112 -6.800 1.00 0.00 O ATOM 244 CB ARG A 18 6.173 2.816 -4.463 1.00 0.00 C ATOM 245 CG ARG A 18 6.695 3.810 -3.423 1.00 0.00 C ATOM 246 CD ARG A 18 6.048 3.566 -2.058 1.00 0.00 C ATOM 247 NE ARG A 18 5.639 4.854 -1.455 1.00 0.00 N ATOM 248 CZ ARG A 18 5.551 5.072 -0.136 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.843 4.088 0.726 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.172 6.272 0.322 1.00 0.00 N ATOM 0 H ARG A 18 8.676 2.756 -4.541 1.00 0.00 H new ATOM 0 HA ARG A 18 6.688 0.932 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.222 3.263 -5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.124 2.594 -4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.778 3.718 -3.338 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.487 4.828 -3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.181 2.915 -2.168 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.750 3.053 -1.400 1.00 0.00 H new ATOM 0 HE ARG A 18 5.410 5.624 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.132 3.174 0.378 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.776 4.253 1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.950 7.021 -0.334 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.105 6.437 1.326 1.00 0.00 H new ATOM 264 N VAL A 19 5.969 -0.357 -5.558 1.00 0.00 N ATOM 265 CA VAL A 19 5.627 -1.204 -6.688 1.00 0.00 C ATOM 266 C VAL A 19 4.358 -0.670 -7.354 1.00 0.00 C ATOM 267 O VAL A 19 3.938 -1.177 -8.394 1.00 0.00 O ATOM 268 CB VAL A 19 5.495 -2.658 -6.230 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.562 -3.616 -7.421 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.560 -3.004 -5.188 1.00 0.00 C ATOM 0 H VAL A 19 5.597 -0.671 -4.662 1.00 0.00 H new ATOM 0 HA VAL A 19 6.420 -1.183 -7.435 1.00 0.00 H new ATOM 0 HB VAL A 19 4.518 -2.774 -5.761 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.466 -4.643 -7.068 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.750 -3.393 -8.114 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.518 -3.496 -7.931 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.443 -4.043 -4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.551 -2.863 -5.620 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.446 -2.353 -4.321 1.00 0.00 H new ATOM 280 N ASP A 20 3.783 0.347 -6.730 1.00 0.00 N ATOM 281 CA ASP A 20 2.570 0.956 -7.249 1.00 0.00 C ATOM 282 C ASP A 20 1.534 -0.136 -7.524 1.00 0.00 C ATOM 283 O ASP A 20 1.629 -0.851 -8.520 1.00 0.00 O ATOM 284 CB ASP A 20 2.842 1.690 -8.564 1.00 0.00 C ATOM 285 CG ASP A 20 1.672 2.520 -9.095 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.545 2.290 -8.606 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.931 3.367 -9.977 1.00 0.00 O ATOM 0 H ASP A 20 4.135 0.765 -5.869 1.00 0.00 H new ATOM 0 HA ASP A 20 2.205 1.666 -6.507 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.700 2.347 -8.425 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.121 0.957 -9.321 1.00 0.00 H new ATOM 292 N CYS A 21 0.567 -0.230 -6.622 1.00 0.00 N ATOM 293 CA CYS A 21 -0.486 -1.222 -6.755 1.00 0.00 C ATOM 294 C CYS A 21 -1.374 -0.826 -7.936 1.00 0.00 C ATOM 295 O CYS A 21 -2.194 -1.620 -8.395 1.00 0.00 O ATOM 296 CB CYS A 21 -1.289 -1.371 -5.461 1.00 0.00 C ATOM 297 SG CYS A 21 -1.496 -3.093 -4.880 1.00 0.00 S ATOM 0 H CYS A 21 0.491 0.365 -5.797 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.045 -2.200 -6.946 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.798 -0.795 -4.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.275 -0.932 -5.610 1.00 0.00 H new ATOM 302 N GLY A 22 -1.181 0.402 -8.394 1.00 0.00 N ATOM 303 CA GLY A 22 -1.954 0.914 -9.513 1.00 0.00 C ATOM 304 C GLY A 22 -3.455 0.803 -9.238 1.00 0.00 C ATOM 305 O GLY A 22 -4.121 -0.091 -9.760 1.00 0.00 O ATOM 0 H GLY A 22 -0.500 1.058 -8.010 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.690 1.956 -9.696 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.704 0.359 -10.417 1.00 0.00 H new ATOM 309 N TYR A 23 -3.945 1.722 -8.420 1.00 0.00 N ATOM 310 CA TYR A 23 -5.355 1.739 -8.070 1.00 0.00 C ATOM 311 C TYR A 23 -5.869 3.173 -7.931 1.00 0.00 C ATOM 312 O TYR A 23 -5.136 4.060 -7.496 1.00 0.00 O ATOM 313 CB TYR A 23 -5.461 1.038 -6.714 1.00 0.00 C ATOM 314 CG TYR A 23 -6.732 0.204 -6.542 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.140 -0.647 -7.548 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.470 0.303 -5.380 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.336 -1.433 -7.386 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.666 -0.482 -5.218 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.040 -1.311 -6.229 1.00 0.00 C ATOM 320 OH TYR A 23 -10.170 -2.052 -6.076 1.00 0.00 O ATOM 0 H TYR A 23 -3.390 2.461 -7.989 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.948 1.249 -8.842 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.594 0.391 -6.582 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.422 1.789 -5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.562 -0.724 -8.457 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.150 0.969 -4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.666 -2.104 -8.165 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.253 -0.414 -4.314 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.581 -2.207 -6.952 1.00 0.00 H new ATOM 330 N PRO A 24 -7.158 3.361 -8.320 1.00 0.00 N ATOM 331 CA PRO A 24 -7.779 4.673 -8.243 1.00 0.00 C ATOM 332 C PRO A 24 -8.126 5.032 -6.797 1.00 0.00 C ATOM 333 O PRO A 24 -7.370 5.736 -6.130 1.00 0.00 O ATOM 334 CB PRO A 24 -9.001 4.583 -9.142 1.00 0.00 C ATOM 335 CG PRO A 24 -9.280 3.099 -9.320 1.00 0.00 C ATOM 336 CD PRO A 24 -8.057 2.335 -8.840 1.00 0.00 C ATOM 0 HA PRO A 24 -7.116 5.472 -8.573 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.855 5.090 -8.692 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.815 5.063 -10.103 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.162 2.805 -8.750 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.486 2.872 -10.366 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.320 1.611 -8.068 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.593 1.778 -9.654 1.00 0.00 H new ATOM 344 N HIS A 25 -9.270 4.531 -6.354 1.00 0.00 N ATOM 345 CA HIS A 25 -9.726 4.790 -4.999 1.00 0.00 C ATOM 346 C HIS A 25 -8.727 4.203 -4.000 1.00 0.00 C ATOM 347 O HIS A 25 -8.782 3.015 -3.687 1.00 0.00 O ATOM 348 CB HIS A 25 -11.148 4.262 -4.795 1.00 0.00 C ATOM 349 CG HIS A 25 -11.218 2.967 -4.022 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.790 2.874 -2.765 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.782 1.714 -4.341 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.697 1.617 -2.355 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.071 0.901 -3.333 1.00 0.00 N ATOM 0 H HIS A 25 -9.895 3.947 -6.910 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.771 5.865 -4.826 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.733 5.018 -4.271 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.614 4.117 -5.770 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.211 3.642 -2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.286 1.432 -5.258 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.054 1.228 -1.413 1.00 0.00 H new ATOM 362 N VAL A 26 -7.837 5.063 -3.529 1.00 0.00 N ATOM 363 CA VAL A 26 -6.826 4.645 -2.572 1.00 0.00 C ATOM 364 C VAL A 26 -6.877 5.563 -1.349 1.00 0.00 C ATOM 365 O VAL A 26 -6.763 6.781 -1.477 1.00 0.00 O ATOM 366 CB VAL A 26 -5.451 4.617 -3.241 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.364 3.487 -4.269 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.126 5.968 -3.883 1.00 0.00 C ATOM 0 H VAL A 26 -7.794 6.048 -3.792 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.025 3.631 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.707 4.425 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.376 3.490 -4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.531 2.531 -3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.123 3.635 -5.037 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.143 5.921 -4.352 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.877 6.202 -4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.126 6.744 -3.118 1.00 0.00 H new ATOM 378 N THR A 27 -7.049 4.943 -0.190 1.00 0.00 N ATOM 379 CA THR A 27 -7.117 5.689 1.055 1.00 0.00 C ATOM 380 C THR A 27 -6.327 4.971 2.151 1.00 0.00 C ATOM 381 O THR A 27 -5.847 3.857 1.946 1.00 0.00 O ATOM 382 CB THR A 27 -8.592 5.894 1.404 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.915 4.772 2.220 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.508 5.745 0.187 1.00 0.00 C ATOM 0 H THR A 27 -7.143 3.933 -0.087 1.00 0.00 H new ATOM 0 HA THR A 27 -6.653 6.670 0.954 1.00 0.00 H new ATOM 0 HB THR A 27 -8.727 6.883 1.841 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.850 4.834 2.506 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.544 5.900 0.490 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.236 6.484 -0.566 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.398 4.744 -0.231 1.00 0.00 H new ATOM 392 N PRO A 28 -6.215 5.655 3.321 1.00 0.00 N ATOM 393 CA PRO A 28 -5.492 5.094 4.450 1.00 0.00 C ATOM 394 C PRO A 28 -6.308 3.994 5.131 1.00 0.00 C ATOM 395 O PRO A 28 -6.308 3.884 6.356 1.00 0.00 O ATOM 396 CB PRO A 28 -5.209 6.276 5.362 1.00 0.00 C ATOM 397 CG PRO A 28 -6.181 7.367 4.944 1.00 0.00 C ATOM 398 CD PRO A 28 -6.771 6.976 3.599 1.00 0.00 C ATOM 0 HA PRO A 28 -4.564 4.605 4.155 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.352 6.005 6.408 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.177 6.611 5.258 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.969 7.481 5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.669 8.327 4.872 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.860 6.947 3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.498 7.692 2.824 1.00 0.00 H new ATOM 406 N LYS A 29 -6.985 3.206 4.308 1.00 0.00 N ATOM 407 CA LYS A 29 -7.803 2.119 4.816 1.00 0.00 C ATOM 408 C LYS A 29 -8.388 1.334 3.640 1.00 0.00 C ATOM 409 O LYS A 29 -8.361 0.104 3.635 1.00 0.00 O ATOM 410 CB LYS A 29 -8.860 2.651 5.786 1.00 0.00 C ATOM 411 CG LYS A 29 -9.273 1.574 6.791 1.00 0.00 C ATOM 412 CD LYS A 29 -10.711 1.114 6.540 1.00 0.00 C ATOM 413 CE LYS A 29 -11.715 2.157 7.035 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.100 3.068 5.935 1.00 0.00 N ATOM 0 H LYS A 29 -6.983 3.299 3.292 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.195 1.423 5.394 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.468 3.518 6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.734 2.988 5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.596 0.723 6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.184 1.964 7.805 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.860 0.938 5.475 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.887 0.165 7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.601 1.659 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.280 2.730 7.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.084 3.378 6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.472 3.897 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.015 2.570 5.026 1.00 0.00 H new ATOM 428 N GLU A 30 -8.903 2.077 2.671 1.00 0.00 N ATOM 429 CA GLU A 30 -9.493 1.467 1.492 1.00 0.00 C ATOM 430 C GLU A 30 -8.403 0.859 0.607 1.00 0.00 C ATOM 431 O GLU A 30 -8.592 -0.211 0.031 1.00 0.00 O ATOM 432 CB GLU A 30 -10.332 2.480 0.712 1.00 0.00 C ATOM 433 CG GLU A 30 -11.820 2.132 0.784 1.00 0.00 C ATOM 434 CD GLU A 30 -12.412 2.535 2.137 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.360 1.688 3.054 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.904 3.681 2.222 1.00 0.00 O ATOM 0 H GLU A 30 -8.924 3.097 2.679 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.159 0.667 1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.169 3.480 1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.010 2.500 -0.329 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.355 2.641 -0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.955 1.062 0.628 1.00 0.00 H new ATOM 443 N CYS A 31 -7.287 1.568 0.526 1.00 0.00 N ATOM 444 CA CYS A 31 -6.167 1.112 -0.279 1.00 0.00 C ATOM 445 C CYS A 31 -5.507 -0.066 0.439 1.00 0.00 C ATOM 446 O CYS A 31 -4.935 -0.946 -0.202 1.00 0.00 O ATOM 447 CB CYS A 31 -5.172 2.242 -0.555 1.00 0.00 C ATOM 448 SG CYS A 31 -3.462 1.690 -0.904 1.00 0.00 S ATOM 0 H CYS A 31 -7.134 2.456 1.005 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.526 0.786 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.531 2.824 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.155 2.910 0.306 1.00 0.00 H new ATOM 453 N ASN A 32 -5.610 -0.046 1.760 1.00 0.00 N ATOM 454 CA ASN A 32 -5.030 -1.102 2.572 1.00 0.00 C ATOM 455 C ASN A 32 -6.094 -2.165 2.854 1.00 0.00 C ATOM 456 O ASN A 32 -5.836 -3.132 3.569 1.00 0.00 O ATOM 457 CB ASN A 32 -4.538 -0.557 3.915 1.00 0.00 C ATOM 458 CG ASN A 32 -5.461 -0.994 5.055 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.668 -0.825 5.010 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.827 -1.564 6.075 1.00 0.00 N ATOM 0 H ASN A 32 -6.087 0.685 2.288 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.188 -1.525 2.024 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.525 -0.911 4.106 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.493 0.531 3.875 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.354 -1.891 6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.813 -1.675 6.048 1.00 0.00 H new ATOM 467 N ASN A 33 -7.267 -1.949 2.277 1.00 0.00 N ATOM 468 CA ASN A 33 -8.371 -2.877 2.458 1.00 0.00 C ATOM 469 C ASN A 33 -8.497 -3.760 1.215 1.00 0.00 C ATOM 470 O ASN A 33 -8.757 -4.958 1.324 1.00 0.00 O ATOM 471 CB ASN A 33 -9.694 -2.129 2.643 1.00 0.00 C ATOM 472 CG ASN A 33 -10.879 -3.096 2.604 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.209 -3.754 3.576 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.500 -3.143 1.428 1.00 0.00 N ATOM 0 H ASN A 33 -7.477 -1.146 1.684 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.168 -3.475 3.346 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.685 -1.597 3.594 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.805 -1.380 1.859 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.304 -3.757 1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.172 -2.565 0.654 1.00 0.00 H new ATOM 481 N ARG A 34 -8.307 -3.136 0.062 1.00 0.00 N ATOM 482 CA ARG A 34 -8.396 -3.851 -1.200 1.00 0.00 C ATOM 483 C ARG A 34 -7.346 -4.962 -1.256 1.00 0.00 C ATOM 484 O ARG A 34 -7.508 -5.938 -1.987 1.00 0.00 O ATOM 485 CB ARG A 34 -8.191 -2.905 -2.385 1.00 0.00 C ATOM 486 CG ARG A 34 -8.993 -3.369 -3.602 1.00 0.00 C ATOM 487 CD ARG A 34 -8.168 -4.317 -4.473 1.00 0.00 C ATOM 488 NE ARG A 34 -8.613 -4.228 -5.882 1.00 0.00 N ATOM 489 CZ ARG A 34 -8.017 -4.863 -6.900 1.00 0.00 C ATOM 490 NH1 ARG A 34 -6.948 -5.638 -6.673 1.00 0.00 N ATOM 491 NH2 ARG A 34 -8.490 -4.723 -8.146 1.00 0.00 N ATOM 0 H ARG A 34 -8.092 -2.143 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.394 -4.285 -1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.496 -1.896 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.132 -2.859 -2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.903 -3.871 -3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.301 -2.505 -4.190 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.111 -4.063 -4.400 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.275 -5.340 -4.113 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.425 -3.647 -6.091 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -6.588 -5.745 -5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.495 -6.121 -7.448 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.304 -4.133 -8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.036 -5.206 -8.921 1.00 0.00 H new ATOM 505 N GLY A 35 -6.293 -4.777 -0.474 1.00 0.00 N ATOM 506 CA GLY A 35 -5.216 -5.751 -0.425 1.00 0.00 C ATOM 507 C GLY A 35 -3.909 -5.151 -0.947 1.00 0.00 C ATOM 508 O GLY A 35 -3.472 -5.472 -2.051 1.00 0.00 O ATOM 0 H GLY A 35 -6.163 -3.966 0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.078 -6.095 0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.483 -6.624 -1.021 1.00 0.00 H new ATOM 512 N CYS A 36 -3.322 -4.291 -0.129 1.00 0.00 N ATOM 513 CA CYS A 36 -2.074 -3.643 -0.494 1.00 0.00 C ATOM 514 C CYS A 36 -1.691 -2.672 0.625 1.00 0.00 C ATOM 515 O CYS A 36 -2.091 -2.854 1.774 1.00 0.00 O ATOM 516 CB CYS A 36 -2.176 -2.940 -1.849 1.00 0.00 C ATOM 517 SG CYS A 36 -0.819 -3.322 -3.016 1.00 0.00 S ATOM 0 H CYS A 36 -3.688 -4.027 0.786 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.292 -4.394 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.123 -3.213 -2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.201 -1.863 -1.683 1.00 0.00 H new ATOM 522 N CYS A 37 -0.922 -1.660 0.250 1.00 0.00 N ATOM 523 CA CYS A 37 -0.481 -0.660 1.207 1.00 0.00 C ATOM 524 C CYS A 37 -0.848 0.722 0.662 1.00 0.00 C ATOM 525 O CYS A 37 -0.861 0.931 -0.550 1.00 0.00 O ATOM 526 CB CYS A 37 1.016 -0.778 1.501 1.00 0.00 C ATOM 527 SG CYS A 37 1.450 -1.994 2.798 1.00 0.00 S ATOM 0 H CYS A 37 -0.593 -1.511 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.985 -0.819 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.532 -1.050 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.391 0.201 1.800 1.00 0.00 H new ATOM 532 N PHE A 38 -1.139 1.628 1.583 1.00 0.00 N ATOM 533 CA PHE A 38 -1.505 2.984 1.210 1.00 0.00 C ATOM 534 C PHE A 38 -0.457 3.988 1.693 1.00 0.00 C ATOM 535 O PHE A 38 0.482 3.620 2.398 1.00 0.00 O ATOM 536 CB PHE A 38 -2.840 3.290 1.892 1.00 0.00 C ATOM 537 CG PHE A 38 -3.296 4.743 1.744 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.924 5.146 0.606 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.073 5.632 2.749 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.347 6.494 0.468 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.496 6.980 2.611 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.124 7.383 1.473 1.00 0.00 C ATOM 0 H PHE A 38 -1.129 1.450 2.587 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.574 3.066 0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.607 2.635 1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.757 3.052 2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.101 4.440 -0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.574 5.312 3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.846 6.814 -0.435 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.319 7.686 3.409 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.445 8.409 1.368 1.00 0.00 H new ATOM 552 N ASP A 39 -0.652 5.237 1.295 1.00 0.00 N ATOM 553 CA ASP A 39 0.265 6.297 1.678 1.00 0.00 C ATOM 554 C ASP A 39 -0.173 7.607 1.021 1.00 0.00 C ATOM 555 O ASP A 39 -0.677 7.604 -0.101 1.00 0.00 O ATOM 556 CB ASP A 39 1.689 5.988 1.213 1.00 0.00 C ATOM 557 CG ASP A 39 2.697 7.120 1.421 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.231 7.205 2.549 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.912 7.874 0.448 1.00 0.00 O ATOM 0 H ASP A 39 -1.432 5.538 0.711 1.00 0.00 H new ATOM 0 HA ASP A 39 0.250 6.379 2.765 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.044 5.104 1.742 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.662 5.736 0.153 1.00 0.00 H new ATOM 564 N SER A 40 0.035 8.695 1.748 1.00 0.00 N ATOM 565 CA SER A 40 -0.333 10.009 1.250 1.00 0.00 C ATOM 566 C SER A 40 0.741 11.031 1.628 1.00 0.00 C ATOM 567 O SER A 40 0.485 12.234 1.631 1.00 0.00 O ATOM 568 CB SER A 40 -1.695 10.444 1.794 1.00 0.00 C ATOM 569 OG SER A 40 -1.666 10.643 3.205 1.00 0.00 O ATOM 0 H SER A 40 0.454 8.693 2.678 1.00 0.00 H new ATOM 0 HA SER A 40 -0.408 9.954 0.164 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.003 11.367 1.304 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.442 9.688 1.549 1.00 0.00 H new ATOM 0 HG SER A 40 -2.553 10.922 3.514 1.00 0.00 H new ATOM 575 N ARG A 41 1.922 10.515 1.937 1.00 0.00 N ATOM 576 CA ARG A 41 3.035 11.368 2.316 1.00 0.00 C ATOM 577 C ARG A 41 3.525 12.169 1.108 1.00 0.00 C ATOM 578 O ARG A 41 3.973 13.305 1.253 1.00 0.00 O ATOM 579 CB ARG A 41 4.195 10.542 2.876 1.00 0.00 C ATOM 580 CG ARG A 41 4.806 11.218 4.106 1.00 0.00 C ATOM 581 CD ARG A 41 6.007 10.426 4.627 1.00 0.00 C ATOM 582 NE ARG A 41 7.186 11.313 4.744 1.00 0.00 N ATOM 583 CZ ARG A 41 7.979 11.648 3.717 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.724 11.171 2.491 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.027 12.459 3.917 1.00 0.00 N ATOM 0 H ARG A 41 2.132 9.517 1.932 1.00 0.00 H new ATOM 0 HA ARG A 41 2.682 12.050 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.842 9.546 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.959 10.415 2.109 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.117 12.231 3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.054 11.303 4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.772 9.990 5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.229 9.600 3.952 1.00 0.00 H new ATOM 0 HE ARG A 41 7.409 11.693 5.664 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.927 10.553 2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.327 11.426 1.709 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.221 12.821 4.851 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.631 12.714 3.136 1.00 0.00 H new ATOM 599 N ILE A 42 3.424 11.545 -0.056 1.00 0.00 N ATOM 600 CA ILE A 42 3.851 12.185 -1.288 1.00 0.00 C ATOM 601 C ILE A 42 3.055 11.608 -2.461 1.00 0.00 C ATOM 602 O ILE A 42 2.989 10.392 -2.631 1.00 0.00 O ATOM 603 CB ILE A 42 5.367 12.067 -1.456 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.914 10.873 -0.671 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.065 13.373 -1.072 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.320 9.560 -1.186 1.00 0.00 C ATOM 0 H ILE A 42 3.052 10.602 -0.172 1.00 0.00 H new ATOM 0 HA ILE A 42 3.640 13.254 -1.255 1.00 0.00 H new ATOM 0 HB ILE A 42 5.581 11.886 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.000 10.843 -0.757 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.681 10.991 0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.142 13.262 -1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.705 14.180 -1.711 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.847 13.610 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.725 8.727 -0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.236 9.583 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.575 9.433 -2.238 1.00 0.00 H new ATOM 618 N PRO A 43 2.456 12.532 -3.260 1.00 0.00 N ATOM 619 CA PRO A 43 1.668 12.127 -4.411 1.00 0.00 C ATOM 620 C PRO A 43 2.570 11.668 -5.559 1.00 0.00 C ATOM 621 O PRO A 43 2.242 10.718 -6.269 1.00 0.00 O ATOM 622 CB PRO A 43 0.832 13.346 -4.763 1.00 0.00 C ATOM 623 CG PRO A 43 1.515 14.528 -4.095 1.00 0.00 C ATOM 624 CD PRO A 43 2.514 13.980 -3.088 1.00 0.00 C ATOM 0 HA PRO A 43 1.029 11.269 -4.203 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.779 13.485 -5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.192 13.234 -4.406 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.021 15.146 -4.837 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.781 15.162 -3.598 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.517 14.362 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.250 14.269 -2.071 1.00 0.00 H new ATOM 632 N GLY A 44 3.687 12.364 -5.705 1.00 0.00 N ATOM 633 CA GLY A 44 4.639 12.040 -6.755 1.00 0.00 C ATOM 634 C GLY A 44 4.822 10.526 -6.880 1.00 0.00 C ATOM 635 O GLY A 44 5.142 10.023 -7.956 1.00 0.00 O ATOM 0 H GLY A 44 3.955 13.151 -5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.292 12.448 -7.704 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.599 12.509 -6.538 1.00 0.00 H new ATOM 639 N VAL A 45 4.612 9.843 -5.765 1.00 0.00 N ATOM 640 CA VAL A 45 4.751 8.396 -5.737 1.00 0.00 C ATOM 641 C VAL A 45 3.362 7.756 -5.718 1.00 0.00 C ATOM 642 O VAL A 45 2.358 8.447 -5.554 1.00 0.00 O ATOM 643 CB VAL A 45 5.618 7.977 -4.548 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.580 9.098 -4.149 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.753 7.548 -3.362 1.00 0.00 C ATOM 0 H VAL A 45 4.347 10.264 -4.874 1.00 0.00 H new ATOM 0 HA VAL A 45 5.260 8.043 -6.634 1.00 0.00 H new ATOM 0 HB VAL A 45 6.214 7.118 -4.855 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.184 8.774 -3.302 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.232 9.335 -4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.010 9.985 -3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.395 7.255 -2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.118 8.379 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.129 6.703 -3.654 1.00 0.00 H new ATOM 655 N PRO A 46 3.348 6.407 -5.894 1.00 0.00 N ATOM 656 CA PRO A 46 2.099 5.666 -5.899 1.00 0.00 C ATOM 657 C PRO A 46 1.541 5.521 -4.481 1.00 0.00 C ATOM 658 O PRO A 46 1.853 4.558 -3.782 1.00 0.00 O ATOM 659 CB PRO A 46 2.436 4.331 -6.543 1.00 0.00 C ATOM 660 CG PRO A 46 3.947 4.194 -6.451 1.00 0.00 C ATOM 661 CD PRO A 46 4.518 5.556 -6.091 1.00 0.00 C ATOM 0 HA PRO A 46 1.311 6.174 -6.455 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.937 3.511 -6.026 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.104 4.303 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.218 3.455 -5.697 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.357 3.847 -7.399 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.127 5.504 -5.188 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.158 5.940 -6.886 1.00 0.00 H new ATOM 669 N TRP A 47 0.725 6.493 -4.099 1.00 0.00 N ATOM 670 CA TRP A 47 0.121 6.486 -2.778 1.00 0.00 C ATOM 671 C TRP A 47 -0.108 5.029 -2.370 1.00 0.00 C ATOM 672 O TRP A 47 0.340 4.600 -1.308 1.00 0.00 O ATOM 673 CB TRP A 47 -1.161 7.321 -2.757 1.00 0.00 C ATOM 674 CG TRP A 47 -0.935 8.799 -2.431 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.158 9.538 -2.666 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.875 9.694 -1.798 1.00 0.00 C ATOM 677 NE1 TRP A 47 -0.007 10.838 -2.233 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.283 10.935 -1.688 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.181 9.461 -1.334 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.923 12.041 -1.116 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.807 10.576 -0.765 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.225 11.833 -0.647 1.00 0.00 C ATOM 0 H TRP A 47 0.468 7.290 -4.681 1.00 0.00 H new ATOM 0 HA TRP A 47 0.784 6.952 -2.049 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.649 7.244 -3.729 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.846 6.898 -2.022 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.056 9.163 -3.135 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.680 11.589 -2.300 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.663 8.498 -1.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.438 13.003 -1.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.813 10.451 -0.391 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.775 12.645 -0.195 1.00 0.00 H new ATOM 693 N CYS A 48 -0.806 4.309 -3.236 1.00 0.00 N ATOM 694 CA CYS A 48 -1.100 2.909 -2.979 1.00 0.00 C ATOM 695 C CYS A 48 -0.018 2.060 -3.649 1.00 0.00 C ATOM 696 O CYS A 48 0.062 2.005 -4.875 1.00 0.00 O ATOM 697 CB CYS A 48 -2.503 2.529 -3.458 1.00 0.00 C ATOM 698 SG CYS A 48 -3.191 1.015 -2.693 1.00 0.00 S ATOM 0 H CYS A 48 -1.176 4.668 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.092 2.724 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.178 3.360 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.478 2.394 -4.539 1.00 0.00 H new ATOM 703 N PHE A 49 0.787 1.419 -2.815 1.00 0.00 N ATOM 704 CA PHE A 49 1.861 0.575 -3.311 1.00 0.00 C ATOM 705 C PHE A 49 1.862 -0.783 -2.606 1.00 0.00 C ATOM 706 O PHE A 49 1.199 -0.956 -1.584 1.00 0.00 O ATOM 707 CB PHE A 49 3.175 1.296 -3.005 1.00 0.00 C ATOM 708 CG PHE A 49 3.262 1.853 -1.582 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.399 1.006 -0.528 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.202 3.196 -1.373 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.480 1.523 0.793 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.282 3.713 -0.053 1.00 0.00 C ATOM 713 CZ PHE A 49 3.420 2.865 1.002 1.00 0.00 C ATOM 0 H PHE A 49 0.717 1.467 -1.799 1.00 0.00 H new ATOM 0 HA PHE A 49 1.732 0.400 -4.379 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.003 0.605 -3.165 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.302 2.115 -3.713 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.446 -0.060 -0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.094 3.869 -2.211 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.589 0.850 1.631 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.233 4.779 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.482 3.258 2.006 1.00 0.00 H new ATOM 723 N LYS A 50 2.612 -1.711 -3.181 1.00 0.00 N ATOM 724 CA LYS A 50 2.708 -3.048 -2.620 1.00 0.00 C ATOM 725 C LYS A 50 3.463 -2.987 -1.291 1.00 0.00 C ATOM 726 O LYS A 50 4.136 -1.999 -1.000 1.00 0.00 O ATOM 727 CB LYS A 50 3.327 -4.012 -3.635 1.00 0.00 C ATOM 728 CG LYS A 50 2.395 -4.225 -4.829 1.00 0.00 C ATOM 729 CD LYS A 50 2.447 -5.675 -5.314 1.00 0.00 C ATOM 730 CE LYS A 50 2.633 -5.739 -6.831 1.00 0.00 C ATOM 731 NZ LYS A 50 1.585 -6.585 -7.446 1.00 0.00 N ATOM 0 H LYS A 50 3.159 -1.564 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 50 1.715 -3.442 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.282 -3.617 -3.981 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.533 -4.969 -3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.374 -3.968 -4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.680 -3.556 -5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.267 -6.198 -4.821 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.527 -6.189 -5.035 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.591 -4.734 -7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.618 -6.142 -7.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.726 -6.618 -8.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.644 -7.548 -7.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.648 -6.184 -7.237 1.00 0.00 H new ATOM 745 N PRO A 51 3.323 -4.083 -0.498 1.00 0.00 N ATOM 746 CA PRO A 51 3.983 -4.163 0.793 1.00 0.00 C ATOM 747 C PRO A 51 5.481 -4.431 0.628 1.00 0.00 C ATOM 748 O PRO A 51 5.873 -5.409 -0.007 1.00 0.00 O ATOM 749 CB PRO A 51 3.260 -5.273 1.538 1.00 0.00 C ATOM 750 CG PRO A 51 2.534 -6.083 0.475 1.00 0.00 C ATOM 751 CD PRO A 51 2.534 -5.272 -0.810 1.00 0.00 C ATOM 0 HA PRO A 51 3.930 -3.228 1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.964 -5.895 2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.558 -4.863 2.264 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.029 -7.042 0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.513 -6.299 0.790 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.974 -5.835 -1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.520 -5.007 -1.111 1.00 0.00 H new ATOM 759 N LEU A 52 6.276 -3.546 1.210 1.00 0.00 N ATOM 760 CA LEU A 52 7.721 -3.675 1.135 1.00 0.00 C ATOM 761 C LEU A 52 8.098 -5.158 1.144 1.00 0.00 C ATOM 762 O LEU A 52 7.589 -5.926 1.960 1.00 0.00 O ATOM 763 CB LEU A 52 8.390 -2.864 2.246 1.00 0.00 C ATOM 764 CG LEU A 52 9.865 -3.174 2.508 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.508 -2.090 3.375 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.033 -4.568 3.117 1.00 0.00 C ATOM 0 H LEU A 52 5.947 -2.736 1.736 1.00 0.00 H new ATOM 0 HA LEU A 52 8.092 -3.257 0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.300 -1.806 2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.836 -3.025 3.171 1.00 0.00 H new ATOM 0 HG LEU A 52 10.388 -3.174 1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.556 -2.335 3.546 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.438 -1.128 2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.988 -2.033 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.091 -4.763 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.492 -4.620 4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.636 -5.315 2.430 1.00 0.00 H new ATOM 778 N GLN A 53 8.985 -5.517 0.228 1.00 0.00 N ATOM 779 CA GLN A 53 9.435 -6.894 0.121 1.00 0.00 C ATOM 780 C GLN A 53 10.202 -7.302 1.381 1.00 0.00 C ATOM 781 O GLN A 53 11.425 -7.423 1.355 1.00 0.00 O ATOM 782 CB GLN A 53 10.291 -7.095 -1.131 1.00 0.00 C ATOM 783 CG GLN A 53 9.436 -7.560 -2.312 1.00 0.00 C ATOM 784 CD GLN A 53 9.310 -6.457 -3.365 1.00 0.00 C ATOM 785 OE1 GLN A 53 9.736 -6.595 -4.500 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.703 -5.358 -2.927 1.00 0.00 N ATOM 0 H GLN A 53 9.404 -4.878 -0.447 1.00 0.00 H new ATOM 0 HA GLN A 53 8.559 -7.536 0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.793 -6.162 -1.386 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.069 -7.831 -0.929 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.882 -8.447 -2.761 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.445 -7.845 -1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.370 -5.309 -1.964 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.570 -4.564 -3.554 1.00 0.00 H new