USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 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 11 LYS NZ :NH3+ -138:sc= -1.6 (180deg=-4.36!) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= -0.0359 USER MOD Set 2.1: A 12 CYS SG : rot -156:sc= -0.969 USER MOD Set 2.2: A 15 CYS SG : rot -108:sc= -0.358 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.292 K(o=-2.7,f=-6.9) USER MOD Set 2.4: A 33 HIS : no HE2:sc= -1.13 K(o=-2.7,f=-6.5) USER MOD Single : A 10 MET CE :methyl -145:sc= -7.14! (180deg=-12.5!) USER MOD Single : A 14 TYR OH : rot 34:sc= -2.15 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.376 -7.375 -3.958 1.00 0.00 N ATOM 101 CA MET A 10 -6.612 -6.324 -4.620 1.00 0.00 C ATOM 102 C MET A 10 -5.170 -6.305 -4.123 1.00 0.00 C ATOM 103 O MET A 10 -4.915 -6.119 -2.932 1.00 0.00 O ATOM 104 CB MET A 10 -7.264 -4.962 -4.381 1.00 0.00 C ATOM 105 CG MET A 10 -6.989 -3.954 -5.486 1.00 0.00 C ATOM 106 SD MET A 10 -5.230 -3.772 -5.838 1.00 0.00 S ATOM 107 CE MET A 10 -4.599 -3.371 -4.210 1.00 0.00 C ATOM 0 HA MET A 10 -6.606 -6.533 -5.690 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.341 -5.096 -4.283 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.906 -4.558 -3.434 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.507 -4.265 -6.393 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.400 -2.986 -5.200 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.773 -2.666 -4.303 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.393 -2.923 -3.612 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.247 -4.280 -3.722 1.00 0.00 H new ATOM 117 N LYS A 11 -4.229 -6.498 -5.041 1.00 0.00 N ATOM 118 CA LYS A 11 -2.812 -6.502 -4.696 1.00 0.00 C ATOM 119 C LYS A 11 -2.179 -5.144 -4.981 1.00 0.00 C ATOM 120 O LYS A 11 -2.377 -4.568 -6.052 1.00 0.00 O ATOM 121 CB LYS A 11 -2.079 -7.593 -5.480 1.00 0.00 C ATOM 122 CG LYS A 11 -0.568 -7.530 -5.340 1.00 0.00 C ATOM 123 CD LYS A 11 -0.080 -8.372 -4.173 1.00 0.00 C ATOM 124 CE LYS A 11 1.328 -8.895 -4.413 1.00 0.00 C ATOM 125 NZ LYS A 11 1.702 -9.950 -3.431 1.00 0.00 N ATOM 0 H LYS A 11 -4.422 -6.654 -6.030 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.724 -6.708 -3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.427 -8.569 -5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.342 -7.510 -6.535 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.102 -7.879 -6.261 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.258 -6.495 -5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.097 -7.776 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.759 -9.210 -4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.399 -9.298 -5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.038 -8.070 -4.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.682 -9.799 -3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.064 -9.903 -2.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.622 -10.885 -3.879 1.00 0.00 H new ATOM 139 N CYS A 12 -1.417 -4.637 -4.018 1.00 0.00 N ATOM 140 CA CYS A 12 -0.754 -3.347 -4.165 1.00 0.00 C ATOM 141 C CYS A 12 0.407 -3.442 -5.151 1.00 0.00 C ATOM 142 O CYS A 12 1.226 -4.360 -5.098 1.00 0.00 O ATOM 143 CB CYS A 12 -0.246 -2.854 -2.809 1.00 0.00 C ATOM 144 SG CYS A 12 0.397 -1.150 -2.831 1.00 0.00 S ATOM 0 H CYS A 12 -1.243 -5.101 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.481 -2.635 -4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.058 -2.915 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.541 -3.524 -2.463 1.00 0.00 H new ATOM 0 HG CYS A 12 1.239 -0.991 -1.853 1.00 0.00 H new ATOM 149 N PRO A 13 0.480 -2.470 -6.073 1.00 0.00 N ATOM 150 CA PRO A 13 1.537 -2.421 -7.088 1.00 0.00 C ATOM 151 C PRO A 13 2.900 -2.091 -6.490 1.00 0.00 C ATOM 152 O PRO A 13 3.901 -2.023 -7.204 1.00 0.00 O ATOM 153 CB PRO A 13 1.078 -1.299 -8.023 1.00 0.00 C ATOM 154 CG PRO A 13 0.216 -0.428 -7.176 1.00 0.00 C ATOM 155 CD PRO A 13 -0.462 -1.345 -6.195 1.00 0.00 C ATOM 0 HA PRO A 13 1.670 -3.382 -7.585 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.927 -0.746 -8.424 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.525 -1.695 -8.875 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.811 0.325 -6.659 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.516 0.105 -7.783 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.629 -0.855 -5.236 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.436 -1.674 -6.559 1.00 0.00 H new ATOM 163 N TYR A 14 2.932 -1.889 -5.178 1.00 0.00 N ATOM 164 CA TYR A 14 4.173 -1.564 -4.485 1.00 0.00 C ATOM 165 C TYR A 14 4.550 -2.666 -3.498 1.00 0.00 C ATOM 166 O TYR A 14 5.668 -3.180 -3.521 1.00 0.00 O ATOM 167 CB TYR A 14 4.037 -0.230 -3.749 1.00 0.00 C ATOM 168 CG TYR A 14 4.051 0.971 -4.667 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.890 1.404 -5.294 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.226 1.673 -4.907 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.898 2.501 -6.134 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.243 2.772 -5.745 1.00 0.00 C ATOM 173 CZ TYR A 14 4.077 3.182 -6.356 1.00 0.00 C ATOM 174 OH TYR A 14 4.090 4.275 -7.191 1.00 0.00 O ATOM 0 H TYR A 14 2.113 -1.945 -4.573 1.00 0.00 H new ATOM 0 HA TYR A 14 4.964 -1.481 -5.230 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.107 -0.231 -3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.851 -0.137 -3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.965 0.874 -5.122 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.141 1.354 -4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.986 2.824 -6.614 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.165 3.307 -5.920 1.00 0.00 H new ATOM 0 HH TYR A 14 3.240 4.756 -7.113 1.00 0.00 H new ATOM 184 N CYS A 15 3.607 -3.023 -2.632 1.00 0.00 N ATOM 185 CA CYS A 15 3.837 -4.063 -1.637 1.00 0.00 C ATOM 186 C CYS A 15 2.863 -5.222 -1.825 1.00 0.00 C ATOM 187 O CYS A 15 2.073 -5.235 -2.770 1.00 0.00 O ATOM 188 CB CYS A 15 3.696 -3.488 -0.226 1.00 0.00 C ATOM 189 SG CYS A 15 2.042 -2.819 0.142 1.00 0.00 S ATOM 0 H CYS A 15 2.676 -2.607 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 15 4.851 -4.439 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.930 -4.269 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.434 -2.697 -0.092 1.00 0.00 H new ATOM 0 HG CYS A 15 2.100 -1.521 0.193 1.00 0.00 H new ATOM 194 N ASP A 16 2.924 -6.192 -0.921 1.00 0.00 N ATOM 195 CA ASP A 16 2.046 -7.355 -0.986 1.00 0.00 C ATOM 196 C ASP A 16 0.963 -7.279 0.086 1.00 0.00 C ATOM 197 O ASP A 16 0.665 -8.269 0.754 1.00 0.00 O ATOM 198 CB ASP A 16 2.856 -8.642 -0.820 1.00 0.00 C ATOM 199 CG ASP A 16 3.210 -8.921 0.628 1.00 0.00 C ATOM 200 OD1 ASP A 16 3.222 -7.964 1.430 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.475 -10.095 0.959 1.00 0.00 O ATOM 0 H ASP A 16 3.572 -6.197 -0.134 1.00 0.00 H new ATOM 0 HA ASP A 16 1.564 -7.362 -1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.286 -9.481 -1.220 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.771 -8.570 -1.407 1.00 0.00 H new ATOM 206 N PHE A 17 0.378 -6.097 0.245 1.00 0.00 N ATOM 207 CA PHE A 17 -0.671 -5.890 1.237 1.00 0.00 C ATOM 208 C PHE A 17 -2.045 -5.844 0.575 1.00 0.00 C ATOM 209 O PHE A 17 -2.463 -4.807 0.059 1.00 0.00 O ATOM 210 CB PHE A 17 -0.422 -4.595 2.012 1.00 0.00 C ATOM 211 CG PHE A 17 0.544 -4.754 3.151 1.00 0.00 C ATOM 212 CD1 PHE A 17 1.884 -5.014 2.910 1.00 0.00 C ATOM 213 CD2 PHE A 17 0.113 -4.644 4.463 1.00 0.00 C ATOM 214 CE1 PHE A 17 2.775 -5.160 3.956 1.00 0.00 C ATOM 215 CE2 PHE A 17 1.000 -4.789 5.513 1.00 0.00 C ATOM 216 CZ PHE A 17 2.332 -5.049 5.259 1.00 0.00 C ATOM 0 H PHE A 17 0.612 -5.267 -0.300 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.650 -6.730 1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.041 -3.838 1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.371 -4.225 2.400 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.236 -5.104 1.893 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.928 -4.443 4.668 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.817 -5.361 3.755 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.652 -4.699 6.531 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.026 -5.165 6.078 1.00 0.00 H new ATOM 226 N TYR A 18 -2.742 -6.974 0.593 1.00 0.00 N ATOM 227 CA TYR A 18 -4.067 -7.065 -0.009 1.00 0.00 C ATOM 228 C TYR A 18 -5.095 -6.301 0.821 1.00 0.00 C ATOM 229 O TYR A 18 -5.287 -6.581 2.004 1.00 0.00 O ATOM 230 CB TYR A 18 -4.490 -8.529 -0.144 1.00 0.00 C ATOM 231 CG TYR A 18 -3.590 -9.338 -1.050 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.831 -9.410 -2.417 1.00 0.00 C ATOM 233 CD2 TYR A 18 -2.498 -10.029 -0.540 1.00 0.00 C ATOM 234 CE1 TYR A 18 -3.011 -10.148 -3.248 1.00 0.00 C ATOM 235 CE2 TYR A 18 -1.673 -10.769 -1.364 1.00 0.00 C ATOM 236 CZ TYR A 18 -1.933 -10.826 -2.717 1.00 0.00 C ATOM 237 OH TYR A 18 -1.114 -11.562 -3.543 1.00 0.00 O ATOM 0 H TYR A 18 -2.412 -7.840 1.018 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.020 -6.615 -1.001 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.503 -8.987 0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.509 -8.570 -0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.673 -8.880 -2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.291 -9.987 0.519 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.213 -10.194 -4.308 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.828 -11.300 -0.951 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.402 -11.976 -3.013 1.00 0.00 H new ATOM 247 N PHE A 19 -5.754 -5.335 0.191 1.00 0.00 N ATOM 248 CA PHE A 19 -6.763 -4.530 0.869 1.00 0.00 C ATOM 249 C PHE A 19 -8.169 -4.996 0.502 1.00 0.00 C ATOM 250 O PHE A 19 -8.526 -5.060 -0.674 1.00 0.00 O ATOM 251 CB PHE A 19 -6.594 -3.052 0.508 1.00 0.00 C ATOM 252 CG PHE A 19 -5.354 -2.432 1.086 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.112 -2.680 0.523 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.430 -1.602 2.193 1.00 0.00 C ATOM 255 CE1 PHE A 19 -2.969 -2.111 1.052 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.290 -1.030 2.726 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.059 -1.285 2.156 1.00 0.00 C ATOM 0 H PHE A 19 -5.608 -5.090 -0.788 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.627 -4.653 1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.569 -2.952 -0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.465 -2.499 0.859 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.037 -3.326 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.390 -1.400 2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.007 -2.312 0.603 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.362 -0.384 3.588 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.168 -0.840 2.572 1.00 0.00 H new ATOM 338 N ASP A 25 -9.516 3.839 -0.144 1.00 0.00 N ATOM 339 CA ASP A 25 -8.383 3.973 0.764 1.00 0.00 C ATOM 340 C ASP A 25 -7.080 3.594 0.068 1.00 0.00 C ATOM 341 O ASP A 25 -6.061 4.269 0.224 1.00 0.00 O ATOM 342 CB ASP A 25 -8.588 3.098 2.002 1.00 0.00 C ATOM 343 CG ASP A 25 -10.028 3.093 2.475 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.767 4.043 2.140 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.417 2.138 3.180 1.00 0.00 O ATOM 0 HA ASP A 25 -8.318 5.016 1.073 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.279 2.077 1.777 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.946 3.456 2.807 1.00 0.00 H new ATOM 350 N LEU A 26 -7.118 2.510 -0.699 1.00 0.00 N ATOM 351 CA LEU A 26 -5.940 2.040 -1.419 1.00 0.00 C ATOM 352 C LEU A 26 -5.257 3.189 -2.154 1.00 0.00 C ATOM 353 O LEU A 26 -4.051 3.393 -2.020 1.00 0.00 O ATOM 354 CB LEU A 26 -6.329 0.943 -2.412 1.00 0.00 C ATOM 355 CG LEU A 26 -5.237 0.506 -3.389 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.241 -0.414 -2.701 1.00 0.00 C ATOM 357 CD2 LEU A 26 -5.851 -0.180 -4.601 1.00 0.00 C ATOM 0 H LEU A 26 -7.952 1.940 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.239 1.631 -0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.655 0.069 -1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.187 1.289 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.704 1.394 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.472 -0.714 -3.412 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.778 0.111 -1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.759 -1.299 -2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.060 -0.485 -5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.409 -1.059 -4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.524 0.511 -5.108 1.00 0.00 H new ATOM 369 N GLN A 27 -6.037 3.936 -2.929 1.00 0.00 N ATOM 370 CA GLN A 27 -5.506 5.065 -3.683 1.00 0.00 C ATOM 371 C GLN A 27 -4.465 5.824 -2.868 1.00 0.00 C ATOM 372 O GLN A 27 -3.368 6.105 -3.351 1.00 0.00 O ATOM 373 CB GLN A 27 -6.638 6.009 -4.093 1.00 0.00 C ATOM 374 CG GLN A 27 -7.615 5.394 -5.082 1.00 0.00 C ATOM 375 CD GLN A 27 -8.306 6.433 -5.942 1.00 0.00 C ATOM 376 OE1 GLN A 27 -8.027 6.552 -7.136 1.00 0.00 O ATOM 377 NE2 GLN A 27 -9.213 7.193 -5.340 1.00 0.00 N ATOM 0 H GLN A 27 -7.038 3.780 -3.051 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.024 4.676 -4.580 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.183 6.318 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.208 6.909 -4.532 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.083 4.692 -5.724 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.366 4.821 -4.537 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.413 7.060 -4.349 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.710 7.910 -5.869 1.00 0.00 H new ATOM 386 N ARG A 28 -4.816 6.153 -1.629 1.00 0.00 N ATOM 387 CA ARG A 28 -3.912 6.882 -0.747 1.00 0.00 C ATOM 388 C ARG A 28 -2.724 6.012 -0.348 1.00 0.00 C ATOM 389 O ARG A 28 -1.573 6.445 -0.417 1.00 0.00 O ATOM 390 CB ARG A 28 -4.656 7.353 0.504 1.00 0.00 C ATOM 391 CG ARG A 28 -5.839 8.259 0.205 1.00 0.00 C ATOM 392 CD ARG A 28 -6.333 8.963 1.459 1.00 0.00 C ATOM 393 NE ARG A 28 -7.512 9.785 1.197 1.00 0.00 N ATOM 394 CZ ARG A 28 -7.457 10.998 0.660 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.287 11.527 0.328 1.00 0.00 N ATOM 396 NH2 ARG A 28 -8.573 11.684 0.452 1.00 0.00 N ATOM 0 H ARG A 28 -5.719 5.926 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.538 7.751 -1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.007 6.482 1.057 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.959 7.883 1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.551 9.000 -0.540 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.649 7.671 -0.226 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.571 8.221 2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.536 9.589 1.861 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.427 9.406 1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.427 11.002 0.485 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.247 12.459 -0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.475 11.280 0.705 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.529 12.616 0.039 1.00 0.00 H new ATOM 410 N HIS A 29 -3.010 4.783 0.071 1.00 0.00 N ATOM 411 CA HIS A 29 -1.965 3.852 0.481 1.00 0.00 C ATOM 412 C HIS A 29 -0.874 3.758 -0.582 1.00 0.00 C ATOM 413 O HIS A 29 0.316 3.821 -0.270 1.00 0.00 O ATOM 414 CB HIS A 29 -2.560 2.468 0.742 1.00 0.00 C ATOM 415 CG HIS A 29 -1.534 1.379 0.813 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.820 1.090 1.957 1.00 0.00 N ATOM 417 CD2 HIS A 29 -1.104 0.505 -0.128 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.005 0.087 1.717 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.148 -0.287 0.459 1.00 0.00 N ATOM 0 H HIS A 29 -3.957 4.409 0.135 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.519 4.227 1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.118 2.492 1.678 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.273 2.233 -0.048 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.449 0.443 -1.150 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.689 -0.353 2.428 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.361 -1.041 -0.001 1.00 0.00 H new ATOM 427 N ILE A 30 -1.287 3.606 -1.835 1.00 0.00 N ATOM 428 CA ILE A 30 -0.345 3.503 -2.942 1.00 0.00 C ATOM 429 C ILE A 30 0.476 4.780 -3.086 1.00 0.00 C ATOM 430 O ILE A 30 1.698 4.765 -2.942 1.00 0.00 O ATOM 431 CB ILE A 30 -1.067 3.218 -4.272 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.850 1.906 -4.181 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.067 3.166 -5.418 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.602 1.563 -5.448 1.00 0.00 C ATOM 0 H ILE A 30 -2.268 3.551 -2.109 1.00 0.00 H new ATOM 0 HA ILE A 30 0.320 2.670 -2.713 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.771 4.027 -4.467 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.160 1.096 -3.947 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.557 1.971 -3.354 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.593 2.964 -6.351 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.450 4.122 -5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.659 2.374 -5.232 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.134 0.621 -5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.317 2.355 -5.672 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.898 1.466 -6.274 1.00 0.00 H new ATOM 446 N TRP A 31 -0.205 5.885 -3.369 1.00 0.00 N ATOM 447 CA TRP A 31 0.461 7.173 -3.531 1.00 0.00 C ATOM 448 C TRP A 31 1.538 7.365 -2.469 1.00 0.00 C ATOM 449 O TRP A 31 2.610 7.900 -2.750 1.00 0.00 O ATOM 450 CB TRP A 31 -0.559 8.310 -3.453 1.00 0.00 C ATOM 451 CG TRP A 31 -1.160 8.661 -4.780 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.538 8.629 -5.996 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.501 9.098 -5.025 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.412 9.021 -6.981 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.623 9.313 -6.412 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.611 9.328 -4.208 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.810 9.746 -6.997 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.789 9.758 -4.790 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.881 9.963 -6.173 1.00 0.00 C ATOM 0 H TRP A 31 -1.217 5.915 -3.491 1.00 0.00 H new ATOM 0 HA TRP A 31 0.937 7.188 -4.511 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.356 8.027 -2.765 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.076 9.194 -3.036 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.489 8.338 -6.159 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.194 9.084 -7.975 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.550 9.173 -3.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.883 9.905 -8.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.653 9.939 -4.168 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.816 10.299 -6.597 1.00 0.00 H new ATOM 470 N ALA A 32 1.246 6.927 -1.249 1.00 0.00 N ATOM 471 CA ALA A 32 2.191 7.049 -0.146 1.00 0.00 C ATOM 472 C ALA A 32 3.529 6.407 -0.496 1.00 0.00 C ATOM 473 O ALA A 32 4.580 7.037 -0.383 1.00 0.00 O ATOM 474 CB ALA A 32 1.615 6.422 1.115 1.00 0.00 C ATOM 0 H ALA A 32 0.362 6.484 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 32 2.364 8.110 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.332 6.521 1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.688 6.929 1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.412 5.366 0.936 1.00 0.00 H new ATOM 480 N HIS A 33 3.482 5.148 -0.921 1.00 0.00 N ATOM 481 CA HIS A 33 4.692 4.420 -1.287 1.00 0.00 C ATOM 482 C HIS A 33 5.688 5.339 -1.987 1.00 0.00 C ATOM 483 O HIS A 33 6.866 5.375 -1.633 1.00 0.00 O ATOM 484 CB HIS A 33 4.346 3.238 -2.194 1.00 0.00 C ATOM 485 CG HIS A 33 3.931 2.010 -1.446 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.822 1.201 -0.773 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.710 1.454 -1.264 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.168 0.200 -0.211 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.884 0.330 -0.494 1.00 0.00 N ATOM 0 H HIS A 33 2.620 4.611 -1.020 1.00 0.00 H new ATOM 0 HA HIS A 33 5.152 4.045 -0.373 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.542 3.532 -2.868 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.211 3.001 -2.814 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.829 1.352 -0.718 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.773 1.825 -1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.608 -0.590 0.379 1.00 0.00 H new ATOM 497 N GLU A 34 5.207 6.079 -2.981 1.00 0.00 N ATOM 498 CA GLU A 34 6.058 6.996 -3.730 1.00 0.00 C ATOM 499 C GLU A 34 6.601 8.097 -2.824 1.00 0.00 C ATOM 500 O GLU A 34 7.803 8.357 -2.797 1.00 0.00 O ATOM 501 CB GLU A 34 5.278 7.615 -4.892 1.00 0.00 C ATOM 502 CG GLU A 34 4.665 6.588 -5.830 1.00 0.00 C ATOM 503 CD GLU A 34 4.511 7.109 -7.245 1.00 0.00 C ATOM 504 OE1 GLU A 34 5.542 7.304 -7.922 1.00 0.00 O ATOM 505 OE2 GLU A 34 3.358 7.320 -7.676 1.00 0.00 O ATOM 0 H GLU A 34 4.234 6.061 -3.286 1.00 0.00 H new ATOM 0 HA GLU A 34 6.900 6.429 -4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.486 8.247 -4.491 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.944 8.263 -5.462 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.289 5.694 -5.842 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.688 6.290 -5.448 1.00 0.00 H new ATOM 512 N GLY A 35 5.705 8.742 -2.084 1.00 0.00 N ATOM 513 CA GLY A 35 6.112 9.808 -1.187 1.00 0.00 C ATOM 514 C GLY A 35 5.067 10.900 -1.072 1.00 0.00 C ATOM 515 O GLY A 35 5.398 12.086 -1.045 1.00 0.00 O ATOM 0 H GLY A 35 4.704 8.546 -2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.308 9.392 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.047 10.240 -1.542 1.00 0.00 H new ATOM 519 N VAL A 36 3.801 10.501 -1.006 1.00 0.00 N ATOM 520 CA VAL A 36 2.704 11.455 -0.894 1.00 0.00 C ATOM 521 C VAL A 36 1.935 11.258 0.408 1.00 0.00 C ATOM 522 O VAL A 36 1.644 10.130 0.806 1.00 0.00 O ATOM 523 CB VAL A 36 1.727 11.328 -2.078 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.573 12.307 -1.926 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.455 11.549 -3.395 1.00 0.00 C ATOM 0 H VAL A 36 3.510 9.524 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 36 3.148 12.450 -0.904 1.00 0.00 H new ATOM 0 HB VAL A 36 1.317 10.318 -2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.107 12.203 -2.772 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.036 12.096 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.961 13.325 -1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.750 11.456 -4.221 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.895 12.546 -3.405 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.243 10.804 -3.505 1.00 0.00 H new