USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 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 12 CYS SG : rot -160:sc= -1.22 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -0.791 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.261 K(o=-2.9,f=-9.2!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.589 K(o=-2.9,f=-3.4) USER MOD Single : A 10 MET CE :methyl -136:sc= -6.8! (180deg=-11.9!) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.09 (180deg=0.776) USER MOD Single : A 14 TYR OH : rot 0:sc= -0.655 USER MOD Single : A 18 TYR OH : rot 180:sc=-0.00143 USER MOD Single : A 27 GLN : amide:sc= -4.6! C(o=-4.6!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.277 -7.167 -3.690 1.00 0.00 N ATOM 101 CA MET A 10 -6.440 -6.297 -4.508 1.00 0.00 C ATOM 102 C MET A 10 -5.007 -6.273 -3.986 1.00 0.00 C ATOM 103 O MET A 10 -4.766 -5.959 -2.820 1.00 0.00 O ATOM 104 CB MET A 10 -7.011 -4.878 -4.531 1.00 0.00 C ATOM 105 CG MET A 10 -6.710 -4.122 -5.814 1.00 0.00 C ATOM 106 SD MET A 10 -4.944 -4.032 -6.169 1.00 0.00 S ATOM 107 CE MET A 10 -4.323 -3.363 -4.628 1.00 0.00 C ATOM 0 HA MET A 10 -6.431 -6.693 -5.523 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.091 -4.928 -4.393 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.607 -4.319 -3.687 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.220 -4.608 -6.646 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.114 -3.112 -5.739 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.594 -2.581 -4.839 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.149 -2.944 -4.054 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.847 -4.157 -4.052 1.00 0.00 H new ATOM 117 N LYS A 11 -4.060 -6.607 -4.856 1.00 0.00 N ATOM 118 CA LYS A 11 -2.650 -6.623 -4.483 1.00 0.00 C ATOM 119 C LYS A 11 -1.967 -5.319 -4.883 1.00 0.00 C ATOM 120 O LYS A 11 -1.984 -4.931 -6.051 1.00 0.00 O ATOM 121 CB LYS A 11 -1.940 -7.807 -5.144 1.00 0.00 C ATOM 122 CG LYS A 11 -0.509 -7.997 -4.674 1.00 0.00 C ATOM 123 CD LYS A 11 0.255 -8.947 -5.582 1.00 0.00 C ATOM 124 CE LYS A 11 1.559 -9.400 -4.944 1.00 0.00 C ATOM 125 NZ LYS A 11 2.541 -8.286 -4.835 1.00 0.00 N ATOM 0 H LYS A 11 -4.243 -6.870 -5.824 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.587 -6.728 -3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.504 -8.717 -4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.943 -7.664 -6.225 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.003 -7.032 -4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.508 -8.386 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.364 -9.816 -5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.465 -8.454 -6.531 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.357 -9.804 -3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.991 -10.208 -5.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.368 -8.604 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.844 -7.996 -5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.098 -7.479 -4.352 1.00 0.00 H new ATOM 139 N CYS A 12 -1.366 -4.648 -3.907 1.00 0.00 N ATOM 140 CA CYS A 12 -0.675 -3.388 -4.156 1.00 0.00 C ATOM 141 C CYS A 12 0.446 -3.575 -5.174 1.00 0.00 C ATOM 142 O CYS A 12 1.233 -4.519 -5.101 1.00 0.00 O ATOM 143 CB CYS A 12 -0.107 -2.827 -2.852 1.00 0.00 C ATOM 144 SG CYS A 12 0.623 -1.166 -3.012 1.00 0.00 S ATOM 0 H CYS A 12 -1.343 -4.956 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.397 -2.680 -4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.902 -2.792 -2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.653 -3.511 -2.475 1.00 0.00 H new ATOM 0 HG CYS A 12 1.423 -0.945 -2.011 1.00 0.00 H new ATOM 149 N PRO A 13 0.522 -2.654 -6.146 1.00 0.00 N ATOM 150 CA PRO A 13 1.543 -2.695 -7.197 1.00 0.00 C ATOM 151 C PRO A 13 2.938 -2.387 -6.662 1.00 0.00 C ATOM 152 O PRO A 13 3.921 -2.436 -7.401 1.00 0.00 O ATOM 153 CB PRO A 13 1.092 -1.605 -8.173 1.00 0.00 C ATOM 154 CG PRO A 13 0.291 -0.662 -7.343 1.00 0.00 C ATOM 155 CD PRO A 13 -0.384 -1.503 -6.295 1.00 0.00 C ATOM 0 HA PRO A 13 1.623 -3.684 -7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.946 -1.104 -8.629 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.496 -2.022 -8.985 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.929 0.094 -6.885 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.443 -0.133 -7.951 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.501 -0.959 -5.357 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.380 -1.814 -6.609 1.00 0.00 H new ATOM 163 N TYR A 14 3.016 -2.071 -5.375 1.00 0.00 N ATOM 164 CA TYR A 14 4.290 -1.753 -4.742 1.00 0.00 C ATOM 165 C TYR A 14 4.688 -2.836 -3.743 1.00 0.00 C ATOM 166 O TYR A 14 5.784 -3.392 -3.817 1.00 0.00 O ATOM 167 CB TYR A 14 4.209 -0.398 -4.036 1.00 0.00 C ATOM 168 CG TYR A 14 4.189 0.779 -4.984 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.998 1.223 -5.546 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.360 1.446 -5.320 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.974 2.297 -6.414 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.346 2.522 -6.186 1.00 0.00 C ATOM 173 CZ TYR A 14 4.151 2.944 -6.730 1.00 0.00 C ATOM 174 OH TYR A 14 4.132 4.015 -7.594 1.00 0.00 O ATOM 0 H TYR A 14 2.212 -2.028 -4.749 1.00 0.00 H new ATOM 0 HA TYR A 14 5.051 -1.705 -5.521 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.310 -0.372 -3.419 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.060 -0.297 -3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.075 0.719 -5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.298 1.118 -4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.040 2.628 -6.843 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.266 3.030 -6.436 1.00 0.00 H new ATOM 0 HH TYR A 14 3.212 4.182 -7.888 1.00 0.00 H new ATOM 184 N CYS A 15 3.788 -3.131 -2.811 1.00 0.00 N ATOM 185 CA CYS A 15 4.042 -4.148 -1.797 1.00 0.00 C ATOM 186 C CYS A 15 3.146 -5.364 -2.010 1.00 0.00 C ATOM 187 O CYS A 15 2.375 -5.420 -2.968 1.00 0.00 O ATOM 188 CB CYS A 15 3.814 -3.571 -0.399 1.00 0.00 C ATOM 189 SG CYS A 15 2.080 -3.135 -0.048 1.00 0.00 S ATOM 0 H CYS A 15 2.876 -2.680 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 15 5.081 -4.465 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.152 -4.296 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.432 -2.681 -0.279 1.00 0.00 H new ATOM 0 HG CYS A 15 1.988 -2.657 1.158 1.00 0.00 H new ATOM 194 N ASP A 16 3.253 -6.335 -1.110 1.00 0.00 N ATOM 195 CA ASP A 16 2.452 -7.551 -1.197 1.00 0.00 C ATOM 196 C ASP A 16 1.401 -7.590 -0.091 1.00 0.00 C ATOM 197 O ASP A 16 1.204 -8.619 0.555 1.00 0.00 O ATOM 198 CB ASP A 16 3.349 -8.786 -1.110 1.00 0.00 C ATOM 199 CG ASP A 16 4.414 -8.805 -2.188 1.00 0.00 C ATOM 200 OD1 ASP A 16 5.508 -8.251 -1.952 1.00 0.00 O ATOM 201 OD2 ASP A 16 4.154 -9.375 -3.269 1.00 0.00 O ATOM 0 H ASP A 16 3.887 -6.304 -0.311 1.00 0.00 H new ATOM 0 HA ASP A 16 1.940 -7.551 -2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.827 -8.816 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.736 -9.683 -1.193 1.00 0.00 H new ATOM 206 N PHE A 17 0.731 -6.463 0.121 1.00 0.00 N ATOM 207 CA PHE A 17 -0.298 -6.368 1.151 1.00 0.00 C ATOM 208 C PHE A 17 -1.679 -6.200 0.525 1.00 0.00 C ATOM 209 O PHE A 17 -2.058 -5.103 0.114 1.00 0.00 O ATOM 210 CB PHE A 17 -0.004 -5.194 2.088 1.00 0.00 C ATOM 211 CG PHE A 17 0.973 -5.528 3.178 1.00 0.00 C ATOM 212 CD1 PHE A 17 0.745 -6.599 4.027 1.00 0.00 C ATOM 213 CD2 PHE A 17 2.121 -4.772 3.353 1.00 0.00 C ATOM 214 CE1 PHE A 17 1.643 -6.908 5.032 1.00 0.00 C ATOM 215 CE2 PHE A 17 3.023 -5.076 4.356 1.00 0.00 C ATOM 216 CZ PHE A 17 2.784 -6.146 5.196 1.00 0.00 C ATOM 0 H PHE A 17 0.881 -5.603 -0.406 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.289 -7.294 1.726 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.387 -4.362 1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.937 -4.856 2.538 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.144 -7.199 3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.314 -3.935 2.698 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.453 -7.744 5.688 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.913 -4.478 4.482 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.487 -6.387 5.979 1.00 0.00 H new ATOM 226 N TYR A 18 -2.428 -7.295 0.456 1.00 0.00 N ATOM 227 CA TYR A 18 -3.766 -7.272 -0.122 1.00 0.00 C ATOM 228 C TYR A 18 -4.723 -6.467 0.753 1.00 0.00 C ATOM 229 O TYR A 18 -4.601 -6.454 1.978 1.00 0.00 O ATOM 230 CB TYR A 18 -4.294 -8.697 -0.297 1.00 0.00 C ATOM 231 CG TYR A 18 -3.701 -9.420 -1.485 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.428 -9.975 -1.421 1.00 0.00 C ATOM 233 CD2 TYR A 18 -4.411 -9.547 -2.672 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.882 -10.636 -2.504 1.00 0.00 C ATOM 235 CE2 TYR A 18 -3.874 -10.207 -3.760 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.609 -10.750 -3.671 1.00 0.00 C ATOM 237 OH TYR A 18 -2.069 -11.408 -4.753 1.00 0.00 O ATOM 0 H TYR A 18 -2.131 -8.210 0.794 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.704 -6.792 -1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.083 -9.267 0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.378 -8.663 -0.407 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.856 -9.888 -0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.401 -9.122 -2.746 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.891 -11.061 -2.438 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.441 -10.297 -4.675 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.710 -11.400 -5.494 1.00 0.00 H new ATOM 247 N PHE A 19 -5.676 -5.798 0.114 1.00 0.00 N ATOM 248 CA PHE A 19 -6.655 -4.990 0.832 1.00 0.00 C ATOM 249 C PHE A 19 -8.056 -5.578 0.689 1.00 0.00 C ATOM 250 O PHE A 19 -8.513 -5.857 -0.419 1.00 0.00 O ATOM 251 CB PHE A 19 -6.639 -3.550 0.314 1.00 0.00 C ATOM 252 CG PHE A 19 -5.486 -2.739 0.832 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.183 -3.072 0.500 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.705 -1.644 1.652 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.119 -2.328 0.975 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.646 -0.896 2.130 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.352 -1.239 1.792 1.00 0.00 C ATOM 0 H PHE A 19 -5.792 -5.799 -0.899 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.385 -4.992 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.602 -3.565 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.572 -3.061 0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.996 -3.923 -0.138 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.715 -1.372 1.921 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.108 -2.598 0.708 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.830 -0.044 2.767 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.523 -0.656 2.166 1.00 0.00 H new ATOM 338 N ASP A 25 -9.719 4.445 -0.497 1.00 0.00 N ATOM 339 CA ASP A 25 -8.833 4.082 0.603 1.00 0.00 C ATOM 340 C ASP A 25 -7.481 3.610 0.078 1.00 0.00 C ATOM 341 O ASP A 25 -6.443 4.198 0.387 1.00 0.00 O ATOM 342 CB ASP A 25 -9.472 2.988 1.460 1.00 0.00 C ATOM 343 CG ASP A 25 -10.315 3.554 2.586 1.00 0.00 C ATOM 344 OD1 ASP A 25 -9.738 3.939 3.625 1.00 0.00 O ATOM 345 OD2 ASP A 25 -11.553 3.612 2.428 1.00 0.00 O ATOM 0 HA ASP A 25 -8.674 4.968 1.218 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.093 2.352 0.829 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.690 2.355 1.878 1.00 0.00 H new ATOM 350 N LEU A 26 -7.499 2.544 -0.715 1.00 0.00 N ATOM 351 CA LEU A 26 -6.274 1.992 -1.283 1.00 0.00 C ATOM 352 C LEU A 26 -5.430 3.087 -1.928 1.00 0.00 C ATOM 353 O LEU A 26 -4.249 3.237 -1.616 1.00 0.00 O ATOM 354 CB LEU A 26 -6.608 0.914 -2.315 1.00 0.00 C ATOM 355 CG LEU A 26 -5.474 0.515 -3.260 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.387 -0.232 -2.503 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.007 -0.332 -4.406 1.00 0.00 C ATOM 0 H LEU A 26 -8.348 2.045 -0.979 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.697 1.545 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.942 0.023 -1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.449 1.262 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.039 1.423 -3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.588 -0.508 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.984 0.408 -1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.808 -1.133 -2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.186 -0.606 -5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.469 -1.235 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.749 0.238 -4.965 1.00 0.00 H new ATOM 369 N GLN A 27 -6.046 3.848 -2.826 1.00 0.00 N ATOM 370 CA GLN A 27 -5.351 4.930 -3.514 1.00 0.00 C ATOM 371 C GLN A 27 -4.354 5.615 -2.584 1.00 0.00 C ATOM 372 O GLN A 27 -3.203 5.847 -2.954 1.00 0.00 O ATOM 373 CB GLN A 27 -6.356 5.953 -4.046 1.00 0.00 C ATOM 374 CG GLN A 27 -5.871 6.697 -5.280 1.00 0.00 C ATOM 375 CD GLN A 27 -6.954 7.553 -5.908 1.00 0.00 C ATOM 376 OE1 GLN A 27 -8.076 7.623 -5.405 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.623 8.210 -7.013 1.00 0.00 N ATOM 0 H GLN A 27 -7.024 3.736 -3.094 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.802 4.500 -4.352 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.290 5.443 -4.283 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.577 6.675 -3.260 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.025 7.329 -5.010 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.510 5.978 -6.015 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.681 8.123 -7.395 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.310 8.802 -7.480 1.00 0.00 H new ATOM 386 N ARG A 28 -4.805 5.936 -1.375 1.00 0.00 N ATOM 387 CA ARG A 28 -3.953 6.595 -0.393 1.00 0.00 C ATOM 388 C ARG A 28 -2.731 5.740 -0.071 1.00 0.00 C ATOM 389 O ARG A 28 -1.600 6.227 -0.080 1.00 0.00 O ATOM 390 CB ARG A 28 -4.740 6.880 0.887 1.00 0.00 C ATOM 391 CG ARG A 28 -4.246 8.099 1.648 1.00 0.00 C ATOM 392 CD ARG A 28 -5.355 8.725 2.480 1.00 0.00 C ATOM 393 NE ARG A 28 -6.092 9.740 1.733 1.00 0.00 N ATOM 394 CZ ARG A 28 -5.666 10.988 1.571 1.00 0.00 C ATOM 395 NH1 ARG A 28 -4.512 11.371 2.099 1.00 0.00 N ATOM 396 NH2 ARG A 28 -6.394 11.854 0.878 1.00 0.00 N ATOM 0 H ARG A 28 -5.755 5.750 -1.053 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.613 7.538 -0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.791 7.022 0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.685 6.008 1.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.419 7.813 2.298 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.858 8.836 0.945 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.043 7.947 2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.927 9.174 3.376 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.983 9.477 1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.949 10.707 2.631 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.187 12.330 1.973 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.282 11.562 0.469 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.066 12.812 0.754 1.00 0.00 H new ATOM 410 N HIS A 29 -2.967 4.463 0.213 1.00 0.00 N ATOM 411 CA HIS A 29 -1.885 3.540 0.538 1.00 0.00 C ATOM 412 C HIS A 29 -0.807 3.566 -0.541 1.00 0.00 C ATOM 413 O HIS A 29 0.380 3.707 -0.243 1.00 0.00 O ATOM 414 CB HIS A 29 -2.429 2.120 0.697 1.00 0.00 C ATOM 415 CG HIS A 29 -1.360 1.079 0.819 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.661 0.850 1.985 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.871 0.201 -0.089 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.212 -0.122 1.790 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.104 -0.533 0.539 1.00 0.00 N ATOM 0 H HIS A 29 -3.897 4.044 0.225 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.439 3.858 1.480 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.065 2.081 1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.059 1.883 -0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.189 0.098 -1.116 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.897 -0.514 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.656 -1.276 0.109 1.00 0.00 H new ATOM 427 N ILE A 30 -1.227 3.427 -1.794 1.00 0.00 N ATOM 428 CA ILE A 30 -0.297 3.435 -2.916 1.00 0.00 C ATOM 429 C ILE A 30 0.436 4.769 -3.014 1.00 0.00 C ATOM 430 O ILE A 30 1.665 4.818 -2.969 1.00 0.00 O ATOM 431 CB ILE A 30 -1.019 3.161 -4.249 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.636 1.760 -4.240 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.055 3.314 -5.415 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.457 1.455 -5.473 1.00 0.00 C ATOM 0 H ILE A 30 -2.205 3.308 -2.057 1.00 0.00 H new ATOM 0 HA ILE A 30 0.424 2.639 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.820 3.890 -4.369 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.839 1.021 -4.152 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.267 1.655 -3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.580 3.117 -6.350 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.342 4.329 -5.428 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.766 2.605 -5.304 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.864 0.446 -5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.275 2.171 -5.552 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.825 1.527 -6.358 1.00 0.00 H new ATOM 446 N TRP A 31 -0.327 5.848 -3.146 1.00 0.00 N ATOM 447 CA TRP A 31 0.250 7.184 -3.247 1.00 0.00 C ATOM 448 C TRP A 31 1.417 7.348 -2.279 1.00 0.00 C ATOM 449 O TRP A 31 2.431 7.958 -2.613 1.00 0.00 O ATOM 450 CB TRP A 31 -0.815 8.245 -2.967 1.00 0.00 C ATOM 451 CG TRP A 31 -1.578 8.658 -4.189 1.00 0.00 C ATOM 452 CD1 TRP A 31 -1.113 8.691 -5.473 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.939 9.100 -4.241 1.00 0.00 C ATOM 454 NE1 TRP A 31 -2.104 9.127 -6.320 1.00 0.00 N ATOM 455 CE2 TRP A 31 -3.233 9.383 -5.589 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.938 9.281 -3.281 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.484 9.838 -5.998 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -5.178 9.734 -3.688 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.443 10.007 -5.036 1.00 0.00 C ATOM 0 H TRP A 31 -1.346 5.824 -3.186 1.00 0.00 H new ATOM 0 HA TRP A 31 0.624 7.315 -4.262 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.514 7.861 -2.224 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.337 9.123 -2.532 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -0.114 8.415 -5.778 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.013 9.241 -7.329 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.744 9.071 -2.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.690 10.050 -7.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.957 9.880 -2.954 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.424 10.358 -5.322 1.00 0.00 H new ATOM 470 N ALA A 32 1.265 6.799 -1.078 1.00 0.00 N ATOM 471 CA ALA A 32 2.307 6.884 -0.062 1.00 0.00 C ATOM 472 C ALA A 32 3.614 6.281 -0.566 1.00 0.00 C ATOM 473 O ALA A 32 4.673 6.904 -0.474 1.00 0.00 O ATOM 474 CB ALA A 32 1.859 6.186 1.213 1.00 0.00 C ATOM 0 H ALA A 32 0.431 6.291 -0.785 1.00 0.00 H new ATOM 0 HA ALA A 32 2.483 7.937 0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.647 6.257 1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.955 6.663 1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.654 5.137 1.001 1.00 0.00 H new ATOM 480 N HIS A 33 3.534 5.065 -1.097 1.00 0.00 N ATOM 481 CA HIS A 33 4.712 4.378 -1.615 1.00 0.00 C ATOM 482 C HIS A 33 5.573 5.326 -2.444 1.00 0.00 C ATOM 483 O HIS A 33 6.800 5.232 -2.435 1.00 0.00 O ATOM 484 CB HIS A 33 4.295 3.176 -2.462 1.00 0.00 C ATOM 485 CG HIS A 33 3.986 1.952 -1.655 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.950 1.231 -0.983 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.811 1.325 -1.412 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.382 0.212 -0.364 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.084 0.247 -0.608 1.00 0.00 N ATOM 0 H HIS A 33 2.666 4.535 -1.180 1.00 0.00 H new ATOM 0 HA HIS A 33 5.301 4.029 -0.767 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.418 3.444 -3.051 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.093 2.944 -3.167 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.840 1.619 -1.782 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.892 -0.525 0.239 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.396 -0.419 -0.256 1.00 0.00 H new ATOM 497 N GLU A 34 4.921 6.237 -3.160 1.00 0.00 N ATOM 498 CA GLU A 34 5.628 7.200 -3.996 1.00 0.00 C ATOM 499 C GLU A 34 6.014 8.438 -3.192 1.00 0.00 C ATOM 500 O GLU A 34 5.969 9.559 -3.698 1.00 0.00 O ATOM 501 CB GLU A 34 4.762 7.604 -5.191 1.00 0.00 C ATOM 502 CG GLU A 34 4.287 6.425 -6.024 1.00 0.00 C ATOM 503 CD GLU A 34 3.078 6.763 -6.876 1.00 0.00 C ATOM 504 OE1 GLU A 34 1.989 6.973 -6.302 1.00 0.00 O ATOM 505 OE2 GLU A 34 3.222 6.817 -8.115 1.00 0.00 O ATOM 0 H GLU A 34 3.905 6.328 -3.178 1.00 0.00 H new ATOM 0 HA GLU A 34 6.539 6.726 -4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.894 8.156 -4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.330 8.283 -5.828 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.099 6.090 -6.669 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.041 5.594 -5.363 1.00 0.00 H new ATOM 512 N GLY A 35 6.392 8.226 -1.935 1.00 0.00 N ATOM 513 CA GLY A 35 6.779 9.334 -1.080 1.00 0.00 C ATOM 514 C GLY A 35 5.976 10.589 -1.358 1.00 0.00 C ATOM 515 O GLY A 35 6.541 11.646 -1.639 1.00 0.00 O ATOM 0 H GLY A 35 6.437 7.308 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.648 9.047 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.839 9.546 -1.222 1.00 0.00 H new ATOM 519 N VAL A 36 4.654 10.473 -1.281 1.00 0.00 N ATOM 520 CA VAL A 36 3.772 11.607 -1.527 1.00 0.00 C ATOM 521 C VAL A 36 3.672 12.503 -0.297 1.00 0.00 C ATOM 522 O VAL A 36 3.728 12.027 0.837 1.00 0.00 O ATOM 523 CB VAL A 36 2.359 11.143 -1.927 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.688 10.418 -0.770 1.00 0.00 C ATOM 525 CG2 VAL A 36 1.519 12.326 -2.385 1.00 0.00 C ATOM 0 H VAL A 36 4.171 9.605 -1.050 1.00 0.00 H new ATOM 0 HA VAL A 36 4.207 12.173 -2.351 1.00 0.00 H new ATOM 0 HB VAL A 36 2.447 10.445 -2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.691 10.097 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.281 9.546 -0.494 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.611 11.090 0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.524 11.979 -2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.437 13.050 -1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.993 12.797 -3.246 1.00 0.00 H new