USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 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= -1.32 X(o=-1.3,f=-1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -158:sc= -0.635 USER MOD Single : A 25 HIS : no HD1:sc= -9.74! C(o=-9.7!,f=-8!) USER MOD Single : A 27 THR OG1 : rot 130:sc= -0.516 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -10.9! C(o=-11!,f=-12!) USER MOD Single : A 33 ASN : amide:sc= -0.111 K(o=-0.11,f=-1.3) 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= -1.02 K(o=-1,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.174 -3.144 6.574 1.00 0.00 N ATOM 130 CA GLN A 10 5.025 -3.611 5.206 1.00 0.00 C ATOM 131 C GLN A 10 4.876 -2.422 4.253 1.00 0.00 C ATOM 132 O GLN A 10 5.161 -2.538 3.062 1.00 0.00 O ATOM 133 CB GLN A 10 3.837 -4.566 5.079 1.00 0.00 C ATOM 134 CG GLN A 10 2.615 -4.024 5.823 1.00 0.00 C ATOM 135 CD GLN A 10 1.324 -4.645 5.285 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.393 -3.962 4.892 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.322 -5.975 5.289 1.00 0.00 N ATOM 0 HA GLN A 10 5.924 -4.163 4.931 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.592 -4.709 4.027 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.107 -5.543 5.479 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.709 -4.238 6.888 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.572 -2.940 5.718 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.136 -6.485 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.507 -6.485 4.949 1.00 0.00 H new ATOM 146 N CYS A 11 4.431 -1.308 4.814 1.00 0.00 N ATOM 147 CA CYS A 11 4.242 -0.099 4.029 1.00 0.00 C ATOM 148 C CYS A 11 5.244 0.950 4.514 1.00 0.00 C ATOM 149 O CYS A 11 4.885 2.110 4.714 1.00 0.00 O ATOM 150 CB CYS A 11 2.800 0.407 4.109 1.00 0.00 C ATOM 151 SG CYS A 11 1.553 -0.882 4.473 1.00 0.00 S ATOM 0 H CYS A 11 4.196 -1.216 5.802 1.00 0.00 H new ATOM 0 HA CYS A 11 4.424 -0.313 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.742 1.176 4.879 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.544 0.883 3.163 1.00 0.00 H new ATOM 156 N ALA A 12 6.480 0.506 4.689 1.00 0.00 N ATOM 157 CA ALA A 12 7.536 1.393 5.146 1.00 0.00 C ATOM 158 C ALA A 12 8.583 1.545 4.041 1.00 0.00 C ATOM 159 O ALA A 12 9.773 1.340 4.276 1.00 0.00 O ATOM 160 CB ALA A 12 8.134 0.847 6.445 1.00 0.00 C ATOM 0 H ALA A 12 6.774 -0.457 4.522 1.00 0.00 H new ATOM 0 HA ALA A 12 7.138 2.385 5.361 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.926 1.512 6.788 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.356 0.786 7.206 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.546 -0.146 6.267 1.00 0.00 H new ATOM 166 N VAL A 13 8.102 1.903 2.860 1.00 0.00 N ATOM 167 CA VAL A 13 8.981 2.085 1.718 1.00 0.00 C ATOM 168 C VAL A 13 9.401 3.554 1.632 1.00 0.00 C ATOM 169 O VAL A 13 8.654 4.442 2.039 1.00 0.00 O ATOM 170 CB VAL A 13 8.296 1.584 0.445 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.291 0.857 -0.463 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.103 0.687 0.781 1.00 0.00 C ATOM 0 H VAL A 13 7.114 2.072 2.669 1.00 0.00 H new ATOM 0 HA VAL A 13 9.889 1.494 1.837 1.00 0.00 H new ATOM 0 HB VAL A 13 7.920 2.452 -0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.779 0.511 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.093 1.539 -0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.710 0.002 0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.634 0.345 -0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.445 -0.174 1.355 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.378 1.250 1.369 1.00 0.00 H new ATOM 182 N PRO A 14 10.628 3.770 1.086 1.00 0.00 N ATOM 183 CA PRO A 14 11.157 5.116 0.942 1.00 0.00 C ATOM 184 C PRO A 14 10.475 5.852 -0.213 1.00 0.00 C ATOM 185 O PRO A 14 10.803 7.002 -0.501 1.00 0.00 O ATOM 186 CB PRO A 14 12.650 4.931 0.729 1.00 0.00 C ATOM 187 CG PRO A 14 12.835 3.485 0.299 1.00 0.00 C ATOM 188 CD PRO A 14 11.541 2.743 0.594 1.00 0.00 C ATOM 0 HA PRO A 14 10.967 5.739 1.816 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.023 5.616 -0.033 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.204 5.140 1.644 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.073 3.430 -0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.667 3.030 0.836 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.149 2.260 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.694 1.960 1.337 1.00 0.00 H new ATOM 196 N ALA A 15 9.539 5.158 -0.844 1.00 0.00 N ATOM 197 CA ALA A 15 8.808 5.732 -1.961 1.00 0.00 C ATOM 198 C ALA A 15 9.560 5.439 -3.261 1.00 0.00 C ATOM 199 O ALA A 15 8.952 5.340 -4.326 1.00 0.00 O ATOM 200 CB ALA A 15 8.610 7.231 -1.727 1.00 0.00 C ATOM 0 H ALA A 15 9.270 4.204 -0.603 1.00 0.00 H new ATOM 0 HA ALA A 15 7.819 5.282 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.062 7.661 -2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.045 7.384 -0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.582 7.717 -1.642 1.00 0.00 H new ATOM 206 N LYS A 16 10.872 5.308 -3.131 1.00 0.00 N ATOM 207 CA LYS A 16 11.714 5.029 -4.282 1.00 0.00 C ATOM 208 C LYS A 16 11.792 3.516 -4.496 1.00 0.00 C ATOM 209 O LYS A 16 12.598 3.039 -5.294 1.00 0.00 O ATOM 210 CB LYS A 16 13.080 5.699 -4.123 1.00 0.00 C ATOM 211 CG LYS A 16 13.849 5.102 -2.943 1.00 0.00 C ATOM 212 CD LYS A 16 14.762 3.963 -3.403 1.00 0.00 C ATOM 213 CE LYS A 16 16.231 4.386 -3.356 1.00 0.00 C ATOM 214 NZ LYS A 16 17.100 3.213 -3.112 1.00 0.00 N ATOM 0 H LYS A 16 11.373 5.390 -2.246 1.00 0.00 H new ATOM 0 HA LYS A 16 11.279 5.457 -5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.658 5.576 -5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.948 6.770 -3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.444 5.878 -2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.146 4.731 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.610 3.091 -2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.497 3.667 -4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.509 4.863 -4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.378 5.125 -2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.094 3.517 -3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.845 2.775 -2.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.972 2.521 -3.878 1.00 0.00 H new ATOM 228 N ASP A 17 10.944 2.803 -3.769 1.00 0.00 N ATOM 229 CA ASP A 17 10.908 1.354 -3.869 1.00 0.00 C ATOM 230 C ASP A 17 9.454 0.892 -3.986 1.00 0.00 C ATOM 231 O ASP A 17 9.146 -0.272 -3.731 1.00 0.00 O ATOM 232 CB ASP A 17 11.513 0.700 -2.625 1.00 0.00 C ATOM 233 CG ASP A 17 12.732 -0.186 -2.889 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.967 -0.489 -4.078 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.401 -0.541 -1.894 1.00 0.00 O ATOM 0 H ASP A 17 10.277 3.202 -3.109 1.00 0.00 H new ATOM 0 HA ASP A 17 11.485 1.062 -4.746 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.797 1.484 -1.923 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.745 0.099 -2.138 1.00 0.00 H new ATOM 240 N ARG A 18 8.598 1.827 -4.370 1.00 0.00 N ATOM 241 CA ARG A 18 7.184 1.530 -4.524 1.00 0.00 C ATOM 242 C ARG A 18 6.942 0.755 -5.820 1.00 0.00 C ATOM 243 O ARG A 18 7.479 1.108 -6.869 1.00 0.00 O ATOM 244 CB ARG A 18 6.350 2.813 -4.541 1.00 0.00 C ATOM 245 CG ARG A 18 6.845 3.803 -3.485 1.00 0.00 C ATOM 246 CD ARG A 18 6.177 3.542 -2.133 1.00 0.00 C ATOM 247 NE ARG A 18 5.795 4.824 -1.501 1.00 0.00 N ATOM 248 CZ ARG A 18 5.698 5.010 -0.178 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.953 3.997 0.661 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.344 6.209 0.306 1.00 0.00 N ATOM 0 H ARG A 18 8.856 2.791 -4.579 1.00 0.00 H new ATOM 0 HA ARG A 18 6.878 0.923 -3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.403 3.272 -5.528 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.303 2.573 -4.357 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.927 3.720 -3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.633 4.822 -3.809 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.294 2.917 -2.269 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.858 2.995 -1.481 1.00 0.00 H new ATOM 0 HE ARG A 18 5.593 5.616 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.221 3.085 0.292 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.879 4.138 1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.149 6.980 -0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.270 6.351 1.313 1.00 0.00 H new ATOM 264 N VAL A 19 6.132 -0.288 -5.707 1.00 0.00 N ATOM 265 CA VAL A 19 5.812 -1.116 -6.857 1.00 0.00 C ATOM 266 C VAL A 19 4.503 -0.630 -7.482 1.00 0.00 C ATOM 267 O VAL A 19 4.083 -1.134 -8.522 1.00 0.00 O ATOM 268 CB VAL A 19 5.767 -2.589 -6.445 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.498 -3.488 -7.653 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.058 -2.999 -5.733 1.00 0.00 C ATOM 0 H VAL A 19 5.688 -0.578 -4.836 1.00 0.00 H new ATOM 0 HA VAL A 19 6.588 -1.029 -7.618 1.00 0.00 H new ATOM 0 HB VAL A 19 4.943 -2.715 -5.743 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.471 -4.530 -7.333 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.540 -3.221 -8.099 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.291 -3.355 -8.389 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.000 -4.050 -5.451 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.906 -2.849 -6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.189 -2.390 -4.839 1.00 0.00 H new ATOM 280 N ASP A 20 3.895 0.344 -6.820 1.00 0.00 N ATOM 281 CA ASP A 20 2.642 0.904 -7.298 1.00 0.00 C ATOM 282 C ASP A 20 1.639 -0.228 -7.531 1.00 0.00 C ATOM 283 O ASP A 20 1.735 -0.954 -8.519 1.00 0.00 O ATOM 284 CB ASP A 20 2.838 1.642 -8.623 1.00 0.00 C ATOM 285 CG ASP A 20 1.551 1.933 -9.399 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.029 0.976 -10.010 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.119 3.105 -9.362 1.00 0.00 O ATOM 0 H ASP A 20 4.247 0.759 -5.957 1.00 0.00 H new ATOM 0 HA ASP A 20 2.277 1.604 -6.546 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.346 2.586 -8.424 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.500 1.051 -9.256 1.00 0.00 H new ATOM 292 N CYS A 21 0.698 -0.342 -6.605 1.00 0.00 N ATOM 293 CA CYS A 21 -0.322 -1.372 -6.697 1.00 0.00 C ATOM 294 C CYS A 21 -1.335 -0.951 -7.763 1.00 0.00 C ATOM 295 O CYS A 21 -2.030 -1.793 -8.332 1.00 0.00 O ATOM 296 CB CYS A 21 -0.990 -1.630 -5.345 1.00 0.00 C ATOM 297 SG CYS A 21 -1.274 -3.395 -4.953 1.00 0.00 S ATOM 0 H CYS A 21 0.621 0.263 -5.787 1.00 0.00 H new ATOM 0 HA CYS A 21 0.137 -2.317 -6.987 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.372 -1.193 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.947 -1.109 -5.323 1.00 0.00 H new ATOM 302 N GLY A 22 -1.388 0.351 -8.002 1.00 0.00 N ATOM 303 CA GLY A 22 -2.305 0.894 -8.990 1.00 0.00 C ATOM 304 C GLY A 22 -3.758 0.722 -8.542 1.00 0.00 C ATOM 305 O GLY A 22 -4.365 -0.322 -8.777 1.00 0.00 O ATOM 0 H GLY A 22 -0.811 1.046 -7.528 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.092 1.951 -9.147 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.154 0.393 -9.946 1.00 0.00 H new ATOM 309 N TYR A 23 -4.275 1.763 -7.905 1.00 0.00 N ATOM 310 CA TYR A 23 -5.645 1.740 -7.422 1.00 0.00 C ATOM 311 C TYR A 23 -6.335 3.084 -7.667 1.00 0.00 C ATOM 312 O TYR A 23 -5.690 4.131 -7.638 1.00 0.00 O ATOM 313 CB TYR A 23 -5.557 1.492 -5.915 1.00 0.00 C ATOM 314 CG TYR A 23 -5.579 0.013 -5.525 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.733 -0.726 -5.689 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.446 -0.582 -5.011 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.755 -2.119 -5.322 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.467 -1.975 -4.644 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.620 -2.674 -4.818 1.00 0.00 C ATOM 320 OH TYR A 23 -5.640 -3.989 -4.471 1.00 0.00 O ATOM 0 H TYR A 23 -3.769 2.628 -7.712 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.221 0.973 -7.939 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.640 1.943 -5.536 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.388 1.999 -5.425 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.620 -0.260 -6.093 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.543 -0.004 -4.884 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.652 -2.709 -5.444 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.587 -2.453 -4.240 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.923 -4.168 -3.827 1.00 0.00 H new ATOM 330 N PRO A 24 -7.671 3.008 -7.909 1.00 0.00 N ATOM 331 CA PRO A 24 -8.455 4.206 -8.158 1.00 0.00 C ATOM 332 C PRO A 24 -8.698 4.982 -6.862 1.00 0.00 C ATOM 333 O PRO A 24 -8.063 6.007 -6.619 1.00 0.00 O ATOM 334 CB PRO A 24 -9.739 3.708 -8.802 1.00 0.00 C ATOM 335 CG PRO A 24 -9.827 2.228 -8.467 1.00 0.00 C ATOM 336 CD PRO A 24 -8.468 1.786 -7.950 1.00 0.00 C ATOM 0 HA PRO A 24 -7.945 4.914 -8.811 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.604 4.248 -8.417 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.721 3.864 -9.881 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.597 2.052 -7.716 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.105 1.653 -9.350 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.549 1.333 -6.962 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.018 1.042 -8.607 1.00 0.00 H new ATOM 344 N HIS A 25 -9.619 4.463 -6.063 1.00 0.00 N ATOM 345 CA HIS A 25 -9.954 5.094 -4.798 1.00 0.00 C ATOM 346 C HIS A 25 -9.031 4.563 -3.699 1.00 0.00 C ATOM 347 O HIS A 25 -9.394 3.640 -2.971 1.00 0.00 O ATOM 348 CB HIS A 25 -11.436 4.903 -4.471 1.00 0.00 C ATOM 349 CG HIS A 25 -11.797 3.496 -4.057 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.993 3.181 -3.436 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.109 2.325 -4.183 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.012 1.877 -3.202 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.843 1.349 -3.666 1.00 0.00 N ATOM 0 H HIS A 25 -10.144 3.612 -6.267 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.794 6.170 -4.871 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.712 5.589 -3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.028 5.177 -5.344 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.132 2.212 -4.628 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.812 1.329 -2.727 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.577 0.365 -3.622 1.00 0.00 H new ATOM 362 N VAL A 26 -7.856 5.169 -3.614 1.00 0.00 N ATOM 363 CA VAL A 26 -6.878 4.769 -2.616 1.00 0.00 C ATOM 364 C VAL A 26 -7.041 5.641 -1.370 1.00 0.00 C ATOM 365 O VAL A 26 -7.238 6.851 -1.476 1.00 0.00 O ATOM 366 CB VAL A 26 -5.469 4.831 -3.210 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.292 3.784 -4.312 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.155 6.235 -3.731 1.00 0.00 C ATOM 0 H VAL A 26 -7.559 5.934 -4.220 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.043 3.735 -2.312 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.760 4.603 -2.415 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.282 3.849 -4.717 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.453 2.789 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.015 3.967 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.148 6.252 -4.148 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.873 6.505 -4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.220 6.950 -2.911 1.00 0.00 H new ATOM 378 N THR A 27 -6.952 4.994 -0.218 1.00 0.00 N ATOM 379 CA THR A 27 -7.087 5.696 1.047 1.00 0.00 C ATOM 380 C THR A 27 -6.313 4.966 2.147 1.00 0.00 C ATOM 381 O THR A 27 -5.803 3.868 1.929 1.00 0.00 O ATOM 382 CB THR A 27 -8.579 5.843 1.350 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.938 4.598 1.943 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.430 5.909 0.080 1.00 0.00 C ATOM 0 H THR A 27 -6.788 3.991 -0.134 1.00 0.00 H new ATOM 0 HA THR A 27 -6.652 6.694 0.994 1.00 0.00 H new ATOM 0 HB THR A 27 -8.741 6.742 1.944 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.423 4.762 2.779 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.481 6.013 0.351 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.123 6.766 -0.519 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.293 4.995 -0.498 1.00 0.00 H new ATOM 392 N PRO A 28 -6.249 5.622 3.337 1.00 0.00 N ATOM 393 CA PRO A 28 -5.546 5.047 4.472 1.00 0.00 C ATOM 394 C PRO A 28 -6.357 3.913 5.102 1.00 0.00 C ATOM 395 O PRO A 28 -6.383 3.767 6.323 1.00 0.00 O ATOM 396 CB PRO A 28 -5.316 6.211 5.422 1.00 0.00 C ATOM 397 CG PRO A 28 -6.298 7.292 5.003 1.00 0.00 C ATOM 398 CD PRO A 28 -6.841 6.923 3.632 1.00 0.00 C ATOM 0 HA PRO A 28 -4.599 4.586 4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.484 5.910 6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.289 6.570 5.358 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.110 7.371 5.726 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.805 8.263 4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.930 6.870 3.638 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.562 7.664 2.883 1.00 0.00 H new ATOM 406 N LYS A 29 -7.000 3.139 4.240 1.00 0.00 N ATOM 407 CA LYS A 29 -7.810 2.022 4.696 1.00 0.00 C ATOM 408 C LYS A 29 -8.375 1.278 3.485 1.00 0.00 C ATOM 409 O LYS A 29 -8.217 0.064 3.368 1.00 0.00 O ATOM 410 CB LYS A 29 -8.881 2.503 5.677 1.00 0.00 C ATOM 411 CG LYS A 29 -9.270 1.390 6.654 1.00 0.00 C ATOM 412 CD LYS A 29 -10.675 0.865 6.355 1.00 0.00 C ATOM 413 CE LYS A 29 -11.610 1.094 7.544 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.542 2.209 7.263 1.00 0.00 N ATOM 0 H LYS A 29 -6.976 3.263 3.228 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.199 1.310 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.511 3.365 6.231 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.762 2.833 5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.551 0.574 6.586 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.229 1.767 7.676 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.074 1.365 5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.628 -0.199 6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.174 0.184 7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.025 1.317 8.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.170 2.351 8.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.000 3.079 7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.113 1.981 6.424 1.00 0.00 H new ATOM 428 N GLU A 30 -9.022 2.038 2.613 1.00 0.00 N ATOM 429 CA GLU A 30 -9.612 1.466 1.414 1.00 0.00 C ATOM 430 C GLU A 30 -8.520 0.895 0.507 1.00 0.00 C ATOM 431 O GLU A 30 -8.730 -0.115 -0.163 1.00 0.00 O ATOM 432 CB GLU A 30 -10.456 2.502 0.671 1.00 0.00 C ATOM 433 CG GLU A 30 -11.175 1.870 -0.522 1.00 0.00 C ATOM 434 CD GLU A 30 -12.674 2.179 -0.487 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.020 3.343 -0.780 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.438 1.243 -0.167 1.00 0.00 O ATOM 0 H GLU A 30 -9.151 3.045 2.713 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.274 0.652 1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.187 2.937 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.818 3.316 0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.745 2.245 -1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.022 0.791 -0.513 1.00 0.00 H new ATOM 443 N CYS A 31 -7.378 1.567 0.514 1.00 0.00 N ATOM 444 CA CYS A 31 -6.253 1.139 -0.301 1.00 0.00 C ATOM 445 C CYS A 31 -5.580 -0.046 0.395 1.00 0.00 C ATOM 446 O CYS A 31 -5.029 -0.926 -0.264 1.00 0.00 O ATOM 447 CB CYS A 31 -5.271 2.284 -0.556 1.00 0.00 C ATOM 448 SG CYS A 31 -3.563 1.757 -0.947 1.00 0.00 S ATOM 0 H CYS A 31 -7.207 2.404 1.071 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.609 0.828 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.647 2.890 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.246 2.925 0.325 1.00 0.00 H new ATOM 453 N ASN A 32 -5.646 -0.030 1.718 1.00 0.00 N ATOM 454 CA ASN A 32 -5.050 -1.092 2.510 1.00 0.00 C ATOM 455 C ASN A 32 -6.099 -2.172 2.780 1.00 0.00 C ATOM 456 O ASN A 32 -5.816 -3.164 3.451 1.00 0.00 O ATOM 457 CB ASN A 32 -4.558 -0.563 3.859 1.00 0.00 C ATOM 458 CG ASN A 32 -3.933 0.825 3.709 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.730 0.982 3.578 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.814 1.821 3.735 1.00 0.00 N ATOM 0 H ASN A 32 -6.103 0.702 2.262 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.206 -1.496 1.951 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.391 -0.517 4.561 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.825 -1.252 4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.496 2.786 3.642 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.808 1.620 3.848 1.00 0.00 H new ATOM 467 N ASN A 33 -7.289 -1.943 2.244 1.00 0.00 N ATOM 468 CA ASN A 33 -8.382 -2.885 2.418 1.00 0.00 C ATOM 469 C ASN A 33 -8.556 -3.701 1.136 1.00 0.00 C ATOM 470 O ASN A 33 -8.797 -4.906 1.191 1.00 0.00 O ATOM 471 CB ASN A 33 -9.698 -2.155 2.697 1.00 0.00 C ATOM 472 CG ASN A 33 -10.858 -3.145 2.817 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.680 -4.320 3.091 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.054 -2.605 2.599 1.00 0.00 N ATOM 0 H ASN A 33 -7.520 -1.119 1.689 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.141 -3.530 3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.610 -1.578 3.618 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.902 -1.446 1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.893 -3.183 2.657 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.132 -1.613 2.374 1.00 0.00 H new ATOM 481 N ARG A 34 -8.427 -3.012 0.012 1.00 0.00 N ATOM 482 CA ARG A 34 -8.567 -3.658 -1.282 1.00 0.00 C ATOM 483 C ARG A 34 -7.563 -4.805 -1.414 1.00 0.00 C ATOM 484 O ARG A 34 -7.812 -5.774 -2.130 1.00 0.00 O ATOM 485 CB ARG A 34 -8.345 -2.662 -2.422 1.00 0.00 C ATOM 486 CG ARG A 34 -9.272 -2.963 -3.601 1.00 0.00 C ATOM 487 CD ARG A 34 -8.930 -4.312 -4.237 1.00 0.00 C ATOM 488 NE ARG A 34 -9.363 -4.329 -5.652 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.336 -5.418 -6.433 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.899 -6.585 -5.941 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.748 -5.340 -7.706 1.00 0.00 N ATOM 0 H ARG A 34 -8.227 -2.013 -0.030 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.582 -4.049 -1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.524 -1.648 -2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.307 -2.706 -2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.308 -2.969 -3.261 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.186 -2.173 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.857 -4.491 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.420 -5.117 -3.689 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.703 -3.458 -6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.587 -6.645 -4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.879 -7.414 -6.536 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.082 -4.452 -8.080 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.727 -6.169 -8.300 1.00 0.00 H new ATOM 505 N GLY A 35 -6.448 -4.658 -0.712 1.00 0.00 N ATOM 506 CA GLY A 35 -5.406 -5.669 -0.742 1.00 0.00 C ATOM 507 C GLY A 35 -4.072 -5.069 -1.191 1.00 0.00 C ATOM 508 O GLY A 35 -3.632 -5.297 -2.317 1.00 0.00 O ATOM 0 H GLY A 35 -6.244 -3.853 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.295 -6.111 0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.694 -6.473 -1.420 1.00 0.00 H new ATOM 512 N CYS A 36 -3.466 -4.312 -0.288 1.00 0.00 N ATOM 513 CA CYS A 36 -2.191 -3.678 -0.577 1.00 0.00 C ATOM 514 C CYS A 36 -1.870 -2.705 0.559 1.00 0.00 C ATOM 515 O CYS A 36 -2.380 -2.851 1.669 1.00 0.00 O ATOM 516 CB CYS A 36 -2.203 -2.980 -1.939 1.00 0.00 C ATOM 517 SG CYS A 36 -0.859 -3.488 -3.073 1.00 0.00 S ATOM 0 H CYS A 36 -3.834 -4.123 0.644 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.410 -4.436 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.160 -3.174 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.138 -1.904 -1.781 1.00 0.00 H new ATOM 522 N CYS A 37 -1.026 -1.733 0.243 1.00 0.00 N ATOM 523 CA CYS A 37 -0.631 -0.737 1.223 1.00 0.00 C ATOM 524 C CYS A 37 -0.968 0.647 0.665 1.00 0.00 C ATOM 525 O CYS A 37 -1.004 0.838 -0.550 1.00 0.00 O ATOM 526 CB CYS A 37 0.849 -0.859 1.590 1.00 0.00 C ATOM 527 SG CYS A 37 1.213 -2.059 2.923 1.00 0.00 S ATOM 0 H CYS A 37 -0.605 -1.615 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.182 -0.898 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.407 -1.147 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.216 0.122 1.893 1.00 0.00 H new ATOM 532 N PHE A 38 -1.208 1.577 1.578 1.00 0.00 N ATOM 533 CA PHE A 38 -1.541 2.938 1.191 1.00 0.00 C ATOM 534 C PHE A 38 -0.484 3.924 1.693 1.00 0.00 C ATOM 535 O PHE A 38 0.431 3.542 2.421 1.00 0.00 O ATOM 536 CB PHE A 38 -2.884 3.272 1.843 1.00 0.00 C ATOM 537 CG PHE A 38 -3.316 4.728 1.665 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.942 5.117 0.522 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.076 5.634 2.651 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.343 6.469 0.357 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.477 6.986 2.486 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.103 7.375 1.342 1.00 0.00 C ATOM 0 H PHE A 38 -1.179 1.415 2.585 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.586 3.016 0.105 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.652 2.622 1.423 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.825 3.049 2.908 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.134 4.397 -0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.580 5.325 3.559 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.839 6.778 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.285 7.706 3.268 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.409 8.403 1.217 1.00 0.00 H new ATOM 552 N ASP A 39 -0.646 5.174 1.284 1.00 0.00 N ATOM 553 CA ASP A 39 0.282 6.218 1.683 1.00 0.00 C ATOM 554 C ASP A 39 -0.125 7.537 1.022 1.00 0.00 C ATOM 555 O ASP A 39 -0.535 7.553 -0.137 1.00 0.00 O ATOM 556 CB ASP A 39 1.708 5.887 1.238 1.00 0.00 C ATOM 557 CG ASP A 39 2.745 6.974 1.529 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.887 7.868 0.667 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.372 6.886 2.607 1.00 0.00 O ATOM 0 H ASP A 39 -1.406 5.487 0.680 1.00 0.00 H new ATOM 0 HA ASP A 39 0.252 6.298 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.021 4.966 1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.701 5.690 0.166 1.00 0.00 H new ATOM 564 N SER A 40 0.001 8.610 1.789 1.00 0.00 N ATOM 565 CA SER A 40 -0.350 9.930 1.293 1.00 0.00 C ATOM 566 C SER A 40 0.768 10.924 1.616 1.00 0.00 C ATOM 567 O SER A 40 0.564 12.135 1.551 1.00 0.00 O ATOM 568 CB SER A 40 -1.675 10.408 1.889 1.00 0.00 C ATOM 569 OG SER A 40 -1.577 10.640 3.291 1.00 0.00 O ATOM 0 H SER A 40 0.341 8.592 2.750 1.00 0.00 H new ATOM 0 HA SER A 40 -0.471 9.868 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.986 11.326 1.391 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.448 9.664 1.698 1.00 0.00 H new ATOM 0 HG SER A 40 -2.443 10.946 3.633 1.00 0.00 H new ATOM 575 N ARG A 41 1.924 10.375 1.959 1.00 0.00 N ATOM 576 CA ARG A 41 3.073 11.198 2.293 1.00 0.00 C ATOM 577 C ARG A 41 3.447 12.093 1.110 1.00 0.00 C ATOM 578 O ARG A 41 3.643 13.296 1.274 1.00 0.00 O ATOM 579 CB ARG A 41 4.279 10.334 2.671 1.00 0.00 C ATOM 580 CG ARG A 41 5.094 10.989 3.787 1.00 0.00 C ATOM 581 CD ARG A 41 6.550 10.519 3.752 1.00 0.00 C ATOM 582 NE ARG A 41 7.418 11.508 4.429 1.00 0.00 N ATOM 583 CZ ARG A 41 7.527 11.626 5.759 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.822 10.818 6.563 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.339 12.552 6.285 1.00 0.00 N ATOM 0 H ARG A 41 2.089 9.370 2.013 1.00 0.00 H new ATOM 0 HA ARG A 41 2.800 11.816 3.149 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.939 9.350 2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.911 10.182 1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.056 12.073 3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.653 10.747 4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.639 9.549 4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.873 10.386 2.719 1.00 0.00 H new ATOM 0 HE ARG A 41 7.968 12.139 3.846 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.203 10.114 6.162 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.905 10.908 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.875 13.168 5.673 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.422 12.642 7.298 1.00 0.00 H new ATOM 599 N ILE A 42 3.534 11.471 -0.057 1.00 0.00 N ATOM 600 CA ILE A 42 3.881 12.197 -1.268 1.00 0.00 C ATOM 601 C ILE A 42 3.101 11.613 -2.448 1.00 0.00 C ATOM 602 O ILE A 42 3.006 10.395 -2.591 1.00 0.00 O ATOM 603 CB ILE A 42 5.397 12.202 -1.474 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.055 11.035 -0.734 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.001 13.549 -1.073 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.539 9.693 -1.256 1.00 0.00 C ATOM 0 H ILE A 42 3.370 10.473 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 42 3.592 13.244 -1.181 1.00 0.00 H new ATOM 0 HB ILE A 42 5.597 12.063 -2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.137 11.085 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.852 11.116 0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.079 13.525 -1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.563 14.340 -1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.791 13.743 -0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.023 8.881 -0.713 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.460 9.636 -1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.765 9.605 -2.319 1.00 0.00 H new ATOM 618 N PRO A 43 2.550 12.533 -3.284 1.00 0.00 N ATOM 619 CA PRO A 43 1.782 12.122 -4.446 1.00 0.00 C ATOM 620 C PRO A 43 2.701 11.612 -5.558 1.00 0.00 C ATOM 621 O PRO A 43 2.364 10.658 -6.258 1.00 0.00 O ATOM 622 CB PRO A 43 0.989 13.354 -4.850 1.00 0.00 C ATOM 623 CG PRO A 43 1.686 14.533 -4.191 1.00 0.00 C ATOM 624 CD PRO A 43 2.642 13.983 -3.144 1.00 0.00 C ATOM 0 HA PRO A 43 1.114 11.287 -4.235 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.970 13.468 -5.934 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.047 13.278 -4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.228 15.119 -4.933 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.956 15.199 -3.730 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.660 14.334 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.358 14.303 -2.141 1.00 0.00 H new ATOM 632 N GLY A 44 3.843 12.270 -5.686 1.00 0.00 N ATOM 633 CA GLY A 44 4.813 11.895 -6.701 1.00 0.00 C ATOM 634 C GLY A 44 4.891 10.375 -6.850 1.00 0.00 C ATOM 635 O GLY A 44 4.920 9.857 -7.965 1.00 0.00 O ATOM 0 H GLY A 44 4.119 13.061 -5.104 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.538 12.344 -7.655 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.794 12.289 -6.435 1.00 0.00 H new ATOM 639 N VAL A 45 4.924 9.702 -5.709 1.00 0.00 N ATOM 640 CA VAL A 45 4.998 8.251 -5.698 1.00 0.00 C ATOM 641 C VAL A 45 3.582 7.672 -5.685 1.00 0.00 C ATOM 642 O VAL A 45 2.610 8.404 -5.509 1.00 0.00 O ATOM 643 CB VAL A 45 5.848 7.779 -4.516 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.942 8.797 -4.187 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.975 7.495 -3.292 1.00 0.00 C ATOM 0 H VAL A 45 4.901 10.135 -4.786 1.00 0.00 H new ATOM 0 HA VAL A 45 5.489 7.887 -6.600 1.00 0.00 H new ATOM 0 HB VAL A 45 6.334 6.847 -4.803 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.532 8.438 -3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.590 8.927 -5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.485 9.752 -3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.604 7.161 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.448 8.404 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.251 6.717 -3.534 1.00 0.00 H new ATOM 655 N PRO A 46 3.509 6.327 -5.878 1.00 0.00 N ATOM 656 CA PRO A 46 2.228 5.642 -5.890 1.00 0.00 C ATOM 657 C PRO A 46 1.667 5.503 -4.473 1.00 0.00 C ATOM 658 O PRO A 46 1.978 4.543 -3.770 1.00 0.00 O ATOM 659 CB PRO A 46 2.505 4.302 -6.553 1.00 0.00 C ATOM 660 CG PRO A 46 4.009 4.097 -6.466 1.00 0.00 C ATOM 661 CD PRO A 46 4.639 5.428 -6.090 1.00 0.00 C ATOM 0 HA PRO A 46 1.462 6.192 -6.437 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.971 3.498 -6.046 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.170 4.303 -7.590 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.248 3.337 -5.722 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.402 3.744 -7.419 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.247 5.338 -5.190 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.293 5.794 -6.881 1.00 0.00 H new ATOM 669 N TRP A 47 0.850 6.476 -4.097 1.00 0.00 N ATOM 670 CA TRP A 47 0.243 6.475 -2.777 1.00 0.00 C ATOM 671 C TRP A 47 0.016 5.020 -2.362 1.00 0.00 C ATOM 672 O TRP A 47 0.452 4.601 -1.292 1.00 0.00 O ATOM 673 CB TRP A 47 -1.040 7.308 -2.763 1.00 0.00 C ATOM 674 CG TRP A 47 -0.820 8.786 -2.432 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.274 9.527 -2.656 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.767 9.677 -1.806 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.102 10.825 -2.220 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.178 10.919 -1.687 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.077 9.441 -1.354 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.825 12.023 -1.119 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.710 10.554 -0.788 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.131 11.811 -0.662 1.00 0.00 C ATOM 0 H TRP A 47 0.594 7.270 -4.683 1.00 0.00 H new ATOM 0 HA TRP A 47 0.903 6.946 -2.048 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.520 7.233 -3.738 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.730 6.882 -2.034 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.176 9.155 -3.119 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.788 11.577 -2.278 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.557 8.477 -1.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.343 12.986 -1.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.719 10.427 -0.424 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.687 12.621 -0.213 1.00 0.00 H new ATOM 693 N CYS A 48 -0.667 4.290 -3.232 1.00 0.00 N ATOM 694 CA CYS A 48 -0.957 2.891 -2.970 1.00 0.00 C ATOM 695 C CYS A 48 0.131 2.042 -3.631 1.00 0.00 C ATOM 696 O CYS A 48 0.203 1.965 -4.857 1.00 0.00 O ATOM 697 CB CYS A 48 -2.356 2.503 -3.453 1.00 0.00 C ATOM 698 SG CYS A 48 -3.104 1.081 -2.577 1.00 0.00 S ATOM 0 H CYS A 48 -1.028 4.642 -4.119 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.953 2.712 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.014 3.365 -3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.306 2.271 -4.517 1.00 0.00 H new ATOM 703 N PHE A 49 0.949 1.427 -2.791 1.00 0.00 N ATOM 704 CA PHE A 49 2.030 0.587 -3.278 1.00 0.00 C ATOM 705 C PHE A 49 2.032 -0.770 -2.571 1.00 0.00 C ATOM 706 O PHE A 49 1.415 -0.926 -1.518 1.00 0.00 O ATOM 707 CB PHE A 49 3.339 1.315 -2.965 1.00 0.00 C ATOM 708 CG PHE A 49 3.414 1.875 -1.543 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.555 1.032 -0.486 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.339 3.218 -1.337 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.624 1.552 0.834 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.409 3.738 -0.017 1.00 0.00 C ATOM 713 CZ PHE A 49 3.550 2.895 1.040 1.00 0.00 C ATOM 0 H PHE A 49 0.885 1.493 -1.775 1.00 0.00 H new ATOM 0 HA PHE A 49 1.910 0.409 -4.347 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.171 0.628 -3.118 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.467 2.133 -3.674 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.615 -0.034 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.226 3.888 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.735 0.882 1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.350 4.804 0.147 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.603 3.291 2.043 1.00 0.00 H new ATOM 723 N LYS A 50 2.734 -1.716 -3.177 1.00 0.00 N ATOM 724 CA LYS A 50 2.824 -3.054 -2.618 1.00 0.00 C ATOM 725 C LYS A 50 3.602 -3.001 -1.302 1.00 0.00 C ATOM 726 O LYS A 50 4.268 -2.009 -1.009 1.00 0.00 O ATOM 727 CB LYS A 50 3.416 -4.024 -3.643 1.00 0.00 C ATOM 728 CG LYS A 50 2.701 -3.901 -4.990 1.00 0.00 C ATOM 729 CD LYS A 50 3.053 -5.074 -5.907 1.00 0.00 C ATOM 730 CE LYS A 50 2.203 -6.303 -5.577 1.00 0.00 C ATOM 731 NZ LYS A 50 2.132 -7.212 -6.742 1.00 0.00 N ATOM 0 H LYS A 50 3.246 -1.583 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 50 1.830 -3.438 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.479 -3.819 -3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.331 -5.046 -3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.623 -3.869 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.981 -2.963 -5.470 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.896 -4.787 -6.947 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.110 -5.319 -5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.630 -6.829 -4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.199 -5.991 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.552 -8.041 -6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.704 -6.712 -7.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.091 -7.524 -6.998 1.00 0.00 H new ATOM 745 N PRO A 51 3.491 -4.110 -0.523 1.00 0.00 N ATOM 746 CA PRO A 51 4.176 -4.199 0.756 1.00 0.00 C ATOM 747 C PRO A 51 5.673 -4.446 0.559 1.00 0.00 C ATOM 748 O PRO A 51 6.068 -5.449 -0.032 1.00 0.00 O ATOM 749 CB PRO A 51 3.480 -5.328 1.497 1.00 0.00 C ATOM 750 CG PRO A 51 2.745 -6.133 0.437 1.00 0.00 C ATOM 751 CD PRO A 51 2.712 -5.304 -0.836 1.00 0.00 C ATOM 0 HA PRO A 51 4.122 -3.273 1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.201 -5.949 2.029 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.786 -4.937 2.241 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.249 -7.083 0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.733 -6.366 0.768 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.144 -5.850 -1.675 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.690 -5.048 -1.115 1.00 0.00 H new ATOM 759 N LEU A 52 6.465 -3.513 1.067 1.00 0.00 N ATOM 760 CA LEU A 52 7.910 -3.617 0.955 1.00 0.00 C ATOM 761 C LEU A 52 8.317 -5.091 1.005 1.00 0.00 C ATOM 762 O LEU A 52 7.763 -5.865 1.784 1.00 0.00 O ATOM 763 CB LEU A 52 8.593 -2.754 2.019 1.00 0.00 C ATOM 764 CG LEU A 52 10.113 -2.900 2.125 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.703 -1.825 3.040 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.499 -4.310 2.575 1.00 0.00 C ATOM 0 H LEU A 52 6.134 -2.682 1.557 1.00 0.00 H new ATOM 0 HA LEU A 52 8.247 -3.226 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.361 -1.709 1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.156 -2.994 2.988 1.00 0.00 H new ATOM 0 HG LEU A 52 10.541 -2.751 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.784 -1.951 3.099 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.474 -0.838 2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.272 -1.919 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.584 -4.386 2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.060 -4.513 3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.128 -5.037 1.852 1.00 0.00 H new ATOM 778 N GLN A 53 9.281 -5.435 0.164 1.00 0.00 N ATOM 779 CA GLN A 53 9.768 -6.802 0.102 1.00 0.00 C ATOM 780 C GLN A 53 10.433 -7.189 1.425 1.00 0.00 C ATOM 781 O GLN A 53 11.658 -7.249 1.514 1.00 0.00 O ATOM 782 CB GLN A 53 10.733 -6.988 -1.071 1.00 0.00 C ATOM 783 CG GLN A 53 10.000 -7.521 -2.304 1.00 0.00 C ATOM 784 CD GLN A 53 9.837 -6.425 -3.360 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.308 -6.532 -4.480 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.145 -5.369 -2.942 1.00 0.00 N ATOM 0 H GLN A 53 9.738 -4.790 -0.481 1.00 0.00 H new ATOM 0 HA GLN A 53 8.917 -7.463 -0.062 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.209 -6.037 -1.309 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.526 -7.680 -0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.554 -8.359 -2.727 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.020 -7.900 -2.014 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.778 -5.344 -1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.981 -4.584 -3.573 1.00 0.00 H new