USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 142:sc= 1.93 USER MOD Set 1.2: A 15 CYS SG : rot -48:sc= 1.13 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.773 K(o=3.6,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.187 K(o=3.6,f=-2.5!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -175:sc= 1.52 (180deg=1.16) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.276 USER MOD Single : A 10 MET CE :methyl -161:sc= -0.155 (180deg=-1.18) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.485 -5.638 -3.734 1.00 0.00 N ATOM 103 CA MET A 10 -2.334 -4.970 -4.347 1.00 0.00 C ATOM 104 C MET A 10 -1.070 -5.173 -3.496 1.00 0.00 C ATOM 105 O MET A 10 -1.175 -5.393 -2.286 1.00 0.00 O ATOM 106 CB MET A 10 -2.699 -3.493 -4.580 1.00 0.00 C ATOM 107 CG MET A 10 -2.389 -2.537 -3.417 1.00 0.00 C ATOM 108 SD MET A 10 -0.692 -1.882 -3.408 1.00 0.00 S ATOM 109 CE MET A 10 -0.166 -2.281 -1.721 1.00 0.00 C ATOM 0 HA MET A 10 -2.097 -5.409 -5.316 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.169 -3.142 -5.465 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.764 -3.432 -4.802 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.087 -1.701 -3.455 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.568 -3.059 -2.477 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.693 -1.666 -1.452 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.984 -2.084 -1.029 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.111 -3.334 -1.666 1.00 0.00 H new ATOM 119 N LYS A 11 0.116 -5.059 -4.111 1.00 0.00 N ATOM 120 CA LYS A 11 1.424 -5.072 -3.428 1.00 0.00 C ATOM 121 C LYS A 11 2.166 -3.742 -3.609 1.00 0.00 C ATOM 122 O LYS A 11 2.155 -3.172 -4.704 1.00 0.00 O ATOM 123 CB LYS A 11 2.259 -6.265 -3.916 1.00 0.00 C ATOM 124 CG LYS A 11 3.426 -6.532 -2.956 1.00 0.00 C ATOM 125 CD LYS A 11 4.214 -7.785 -3.348 1.00 0.00 C ATOM 126 CE LYS A 11 5.164 -8.114 -2.195 1.00 0.00 C ATOM 127 NZ LYS A 11 5.682 -9.500 -2.252 1.00 0.00 N ATOM 0 H LYS A 11 0.198 -4.952 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 11 1.256 -5.190 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.629 -7.152 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.642 -6.064 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.094 -5.671 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.043 -6.647 -1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.538 -8.619 -3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.773 -7.613 -4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.002 -7.417 -2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.644 -7.965 -1.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.251 -9.693 -1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.885 -10.167 -2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.274 -9.615 -3.099 1.00 0.00 H new ATOM 141 N CYS A 12 2.816 -3.271 -2.544 1.00 0.00 N ATOM 142 CA CYS A 12 3.494 -1.976 -2.483 1.00 0.00 C ATOM 143 C CYS A 12 4.565 -1.830 -3.590 1.00 0.00 C ATOM 144 O CYS A 12 5.329 -2.772 -3.844 1.00 0.00 O ATOM 145 CB CYS A 12 4.094 -1.860 -1.077 1.00 0.00 C ATOM 146 SG CYS A 12 5.088 -0.341 -0.864 1.00 0.00 S ATOM 0 H CYS A 12 2.887 -3.797 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 12 2.790 -1.164 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.291 -1.871 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.720 -2.730 -0.879 1.00 0.00 H new ATOM 0 HG CYS A 12 4.901 0.136 0.331 1.00 0.00 H new ATOM 151 N PRO A 13 4.650 -0.659 -4.251 1.00 0.00 N ATOM 152 CA PRO A 13 5.642 -0.401 -5.292 1.00 0.00 C ATOM 153 C PRO A 13 7.091 -0.283 -4.766 1.00 0.00 C ATOM 154 O PRO A 13 8.013 -0.163 -5.577 1.00 0.00 O ATOM 155 CB PRO A 13 5.152 0.854 -6.026 1.00 0.00 C ATOM 156 CG PRO A 13 4.232 1.558 -5.031 1.00 0.00 C ATOM 157 CD PRO A 13 3.703 0.442 -4.145 1.00 0.00 C ATOM 0 HA PRO A 13 5.714 -1.250 -5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.986 1.494 -6.314 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.619 0.594 -6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.774 2.304 -4.449 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.421 2.079 -5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.613 0.777 -3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.709 0.130 -4.467 1.00 0.00 H new ATOM 165 N TYR A 14 7.309 -0.346 -3.443 1.00 0.00 N ATOM 166 CA TYR A 14 8.633 -0.219 -2.808 1.00 0.00 C ATOM 167 C TYR A 14 9.004 -1.357 -1.838 1.00 0.00 C ATOM 168 O TYR A 14 10.197 -1.634 -1.686 1.00 0.00 O ATOM 169 CB TYR A 14 8.703 1.120 -2.064 1.00 0.00 C ATOM 170 CG TYR A 14 8.605 2.342 -2.954 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.344 2.875 -3.284 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.778 2.942 -3.452 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.255 3.985 -4.146 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.692 4.065 -4.296 1.00 0.00 C ATOM 175 CZ TYR A 14 8.429 4.578 -4.662 1.00 0.00 C ATOM 176 OH TYR A 14 8.351 5.630 -5.521 1.00 0.00 O ATOM 0 H TYR A 14 6.556 -0.489 -2.770 1.00 0.00 H new ATOM 0 HA TYR A 14 9.359 -0.276 -3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.898 1.156 -1.330 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.641 1.164 -1.510 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.447 2.433 -2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.744 2.540 -3.186 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.288 4.384 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.593 4.534 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 14 9.254 5.913 -5.775 1.00 0.00 H new ATOM 186 N CYS A 15 8.029 -2.005 -1.183 1.00 0.00 N ATOM 187 CA CYS A 15 8.278 -3.055 -0.177 1.00 0.00 C ATOM 188 C CYS A 15 7.355 -4.291 -0.297 1.00 0.00 C ATOM 189 O CYS A 15 6.611 -4.460 -1.266 1.00 0.00 O ATOM 190 CB CYS A 15 8.300 -2.418 1.227 1.00 0.00 C ATOM 191 SG CYS A 15 6.636 -2.053 1.846 1.00 0.00 S ATOM 0 H CYS A 15 7.038 -1.816 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 15 9.261 -3.482 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.803 -3.092 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.883 -1.498 1.196 1.00 0.00 H new ATOM 0 HG CYS A 15 5.956 -1.437 0.925 1.00 0.00 H new ATOM 196 N ASP A 16 7.460 -5.206 0.673 1.00 0.00 N ATOM 197 CA ASP A 16 6.791 -6.514 0.668 1.00 0.00 C ATOM 198 C ASP A 16 5.324 -6.480 1.159 1.00 0.00 C ATOM 199 O ASP A 16 4.636 -7.501 1.113 1.00 0.00 O ATOM 200 CB ASP A 16 7.650 -7.504 1.473 1.00 0.00 C ATOM 201 CG ASP A 16 7.246 -8.973 1.255 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.199 -9.421 0.083 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.026 -9.699 2.256 1.00 0.00 O ATOM 0 H ASP A 16 8.028 -5.054 1.506 1.00 0.00 H new ATOM 0 HA ASP A 16 6.710 -6.844 -0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.696 -7.377 1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.570 -7.265 2.534 1.00 0.00 H new ATOM 208 N PHE A 17 4.827 -5.330 1.633 1.00 0.00 N ATOM 209 CA PHE A 17 3.487 -5.204 2.225 1.00 0.00 C ATOM 210 C PHE A 17 2.343 -5.125 1.193 1.00 0.00 C ATOM 211 O PHE A 17 2.501 -4.616 0.079 1.00 0.00 O ATOM 212 CB PHE A 17 3.451 -4.020 3.205 1.00 0.00 C ATOM 213 CG PHE A 17 4.108 -4.315 4.545 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.503 -4.210 4.699 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.319 -4.715 5.641 1.00 0.00 C ATOM 216 CE1 PHE A 17 6.105 -4.499 5.936 1.00 0.00 C ATOM 217 CE2 PHE A 17 3.919 -5.005 6.880 1.00 0.00 C ATOM 218 CZ PHE A 17 5.313 -4.896 7.028 1.00 0.00 C ATOM 0 H PHE A 17 5.347 -4.453 1.617 1.00 0.00 H new ATOM 0 HA PHE A 17 3.303 -6.129 2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.949 -3.165 2.747 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.414 -3.732 3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.114 -3.906 3.862 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.248 -4.800 5.530 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.176 -4.416 6.048 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.309 -5.311 7.717 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.775 -5.117 7.979 1.00 0.00 H new ATOM 228 N TYR A 18 1.166 -5.607 1.606 1.00 0.00 N ATOM 229 CA TYR A 18 -0.075 -5.644 0.820 1.00 0.00 C ATOM 230 C TYR A 18 -1.190 -4.765 1.409 1.00 0.00 C ATOM 231 O TYR A 18 -1.283 -4.590 2.629 1.00 0.00 O ATOM 232 CB TYR A 18 -0.585 -7.089 0.720 1.00 0.00 C ATOM 233 CG TYR A 18 0.335 -8.037 -0.017 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.421 -8.630 0.652 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.104 -8.327 -1.374 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.279 -9.506 -0.035 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.951 -9.211 -2.062 1.00 0.00 C ATOM 238 CZ TYR A 18 2.039 -9.816 -1.390 1.00 0.00 C ATOM 239 OH TYR A 18 2.862 -10.686 -2.041 1.00 0.00 O ATOM 0 H TYR A 18 1.046 -6.000 2.539 1.00 0.00 H new ATOM 0 HA TYR A 18 0.171 -5.247 -0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.748 -7.473 1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.554 -7.084 0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.596 -8.412 1.695 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.727 -7.868 -1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.124 -9.943 0.476 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.772 -9.429 -3.104 1.00 0.00 H new ATOM 0 HH TYR A 18 2.559 -10.792 -2.967 1.00 0.00 H new ATOM 352 N LEU A 26 -2.761 3.725 1.828 1.00 0.00 N ATOM 353 CA LEU A 26 -1.729 3.254 0.896 1.00 0.00 C ATOM 354 C LEU A 26 -0.952 4.443 0.310 1.00 0.00 C ATOM 355 O LEU A 26 0.270 4.383 0.196 1.00 0.00 O ATOM 356 CB LEU A 26 -2.365 2.389 -0.208 1.00 0.00 C ATOM 357 CG LEU A 26 -1.372 1.969 -1.313 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.213 1.125 -0.780 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.094 1.167 -2.391 1.00 0.00 C ATOM 0 HA LEU A 26 -1.016 2.632 1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.792 1.494 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.188 2.941 -0.662 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.961 2.892 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.452 0.860 -1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.341 1.697 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.605 0.217 -0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.384 0.876 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.533 0.274 -1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.882 1.777 -2.832 1.00 0.00 H new ATOM 371 N GLN A 27 -1.629 5.549 -0.016 1.00 0.00 N ATOM 372 CA GLN A 27 -0.976 6.766 -0.498 1.00 0.00 C ATOM 373 C GLN A 27 0.002 7.337 0.550 1.00 0.00 C ATOM 374 O GLN A 27 1.130 7.675 0.191 1.00 0.00 O ATOM 375 CB GLN A 27 -2.057 7.763 -0.943 1.00 0.00 C ATOM 376 CG GLN A 27 -1.468 9.002 -1.622 1.00 0.00 C ATOM 377 CD GLN A 27 -2.562 9.888 -2.212 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.798 9.918 -3.415 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.296 10.622 -1.401 1.00 0.00 N ATOM 0 H GLN A 27 -2.644 5.624 0.048 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.354 6.541 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.743 7.268 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.642 8.071 -0.076 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.886 9.573 -0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.782 8.695 -2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.114 10.610 -0.397 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.046 11.202 -1.777 1.00 0.00 H new ATOM 388 N ARG A 28 -0.361 7.338 1.846 1.00 0.00 N ATOM 389 CA ARG A 28 0.557 7.655 2.967 1.00 0.00 C ATOM 390 C ARG A 28 1.758 6.708 3.010 1.00 0.00 C ATOM 391 O ARG A 28 2.904 7.154 3.054 1.00 0.00 O ATOM 392 CB ARG A 28 -0.169 7.564 4.321 1.00 0.00 C ATOM 393 CG ARG A 28 -1.296 8.582 4.493 1.00 0.00 C ATOM 394 CD ARG A 28 -2.044 8.324 5.807 1.00 0.00 C ATOM 395 NE ARG A 28 -3.321 9.062 5.850 1.00 0.00 N ATOM 396 CZ ARG A 28 -4.519 8.584 6.145 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.735 7.347 6.496 1.00 0.00 N ATOM 398 NH2 ARG A 28 -5.557 9.368 6.093 1.00 0.00 N ATOM 0 H ARG A 28 -1.309 7.117 2.152 1.00 0.00 H new ATOM 0 HA ARG A 28 0.906 8.673 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.579 6.561 4.435 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.558 7.704 5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.887 9.592 4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.987 8.516 3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.235 7.256 5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.420 8.624 6.649 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.275 10.056 5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.957 6.690 6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.682 7.036 6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.445 10.346 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.483 9.004 6.319 1.00 0.00 H new ATOM 412 N HIS A 29 1.489 5.404 2.970 1.00 0.00 N ATOM 413 CA HIS A 29 2.507 4.346 2.995 1.00 0.00 C ATOM 414 C HIS A 29 3.515 4.466 1.833 1.00 0.00 C ATOM 415 O HIS A 29 4.711 4.244 2.020 1.00 0.00 O ATOM 416 CB HIS A 29 1.798 2.979 2.993 1.00 0.00 C ATOM 417 CG HIS A 29 2.742 1.803 2.976 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.241 1.139 4.071 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.280 1.213 1.865 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.071 0.176 3.641 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.164 0.199 2.290 1.00 0.00 N ATOM 0 H HIS A 29 0.537 5.042 2.918 1.00 0.00 H new ATOM 0 HA HIS A 29 3.097 4.452 3.905 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.162 2.909 3.875 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.144 2.921 2.123 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.018 1.343 5.045 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.065 1.478 0.840 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.592 -0.520 4.282 1.00 0.00 H new ATOM 429 N ILE A 30 3.059 4.860 0.641 1.00 0.00 N ATOM 430 CA ILE A 30 3.913 5.095 -0.530 1.00 0.00 C ATOM 431 C ILE A 30 4.703 6.397 -0.404 1.00 0.00 C ATOM 432 O ILE A 30 5.924 6.390 -0.559 1.00 0.00 O ATOM 433 CB ILE A 30 3.060 5.060 -1.811 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.656 3.599 -2.091 1.00 0.00 C ATOM 435 CG2 ILE A 30 3.834 5.662 -2.994 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.650 3.499 -3.233 1.00 0.00 C ATOM 0 H ILE A 30 2.070 5.028 0.458 1.00 0.00 H new ATOM 0 HA ILE A 30 4.652 4.296 -0.587 1.00 0.00 H new ATOM 0 HB ILE A 30 2.161 5.662 -1.676 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.544 3.017 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.227 3.161 -1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.214 5.628 -3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.092 6.697 -2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.746 5.089 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.391 2.453 -3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.751 4.059 -2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.088 3.913 -4.141 1.00 0.00 H new ATOM 448 N TRP A 31 4.032 7.503 -0.078 1.00 0.00 N ATOM 449 CA TRP A 31 4.686 8.792 0.193 1.00 0.00 C ATOM 450 C TRP A 31 5.821 8.674 1.229 1.00 0.00 C ATOM 451 O TRP A 31 6.847 9.349 1.113 1.00 0.00 O ATOM 452 CB TRP A 31 3.633 9.799 0.671 1.00 0.00 C ATOM 453 CG TRP A 31 2.734 10.383 -0.375 1.00 0.00 C ATOM 454 CD1 TRP A 31 2.954 10.368 -1.709 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.494 11.134 -0.187 1.00 0.00 C ATOM 456 NE1 TRP A 31 1.958 11.059 -2.354 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.038 11.575 -1.468 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.718 11.504 0.934 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.115 12.358 -1.626 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.446 12.285 0.786 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.858 12.718 -0.488 1.00 0.00 C ATOM 0 H TRP A 31 3.016 7.534 0.007 1.00 0.00 H new ATOM 0 HA TRP A 31 5.144 9.136 -0.734 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.010 9.310 1.420 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.149 10.618 1.172 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.789 9.885 -2.195 1.00 0.00 H new ATOM 0 HE1 TRP A 31 1.906 11.176 -3.366 1.00 0.00 H new ATOM 0 HE3 TRP A 31 1.021 11.183 1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.428 12.680 -2.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.026 12.553 1.657 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.744 13.326 -0.592 1.00 0.00 H new ATOM 472 N ALA A 32 5.685 7.763 2.197 1.00 0.00 N ATOM 473 CA ALA A 32 6.708 7.469 3.200 1.00 0.00 C ATOM 474 C ALA A 32 7.980 6.833 2.594 1.00 0.00 C ATOM 475 O ALA A 32 9.091 7.182 2.999 1.00 0.00 O ATOM 476 CB ALA A 32 6.088 6.573 4.279 1.00 0.00 C ATOM 0 H ALA A 32 4.842 7.199 2.306 1.00 0.00 H new ATOM 0 HA ALA A 32 7.040 8.408 3.642 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.838 6.343 5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.249 7.091 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.736 5.647 3.825 1.00 0.00 H new ATOM 482 N HIS A 33 7.840 5.965 1.585 1.00 0.00 N ATOM 483 CA HIS A 33 8.968 5.440 0.805 1.00 0.00 C ATOM 484 C HIS A 33 9.585 6.498 -0.132 1.00 0.00 C ATOM 485 O HIS A 33 10.791 6.470 -0.385 1.00 0.00 O ATOM 486 CB HIS A 33 8.530 4.221 -0.014 1.00 0.00 C ATOM 487 CG HIS A 33 8.082 3.032 0.799 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.862 2.271 1.638 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.867 2.416 0.714 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.139 1.218 2.050 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.907 1.237 1.486 1.00 0.00 N ATOM 0 H HIS A 33 6.934 5.604 1.284 1.00 0.00 H new ATOM 0 HA HIS A 33 9.736 5.149 1.522 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.714 4.519 -0.673 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.359 3.914 -0.652 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.018 2.772 0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.490 0.461 2.736 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.166 0.545 1.597 1.00 0.00 H new ATOM 499 N GLU A 34 8.789 7.463 -0.608 1.00 0.00 N ATOM 500 CA GLU A 34 9.268 8.607 -1.403 1.00 0.00 C ATOM 501 C GLU A 34 9.977 9.696 -0.566 1.00 0.00 C ATOM 502 O GLU A 34 10.508 10.659 -1.128 1.00 0.00 O ATOM 503 CB GLU A 34 8.114 9.212 -2.223 1.00 0.00 C ATOM 504 CG GLU A 34 7.610 8.260 -3.314 1.00 0.00 C ATOM 505 CD GLU A 34 6.645 8.987 -4.269 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.430 9.063 -3.970 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.097 9.496 -5.326 1.00 0.00 O ATOM 0 H GLU A 34 7.781 7.474 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 34 10.027 8.212 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.290 9.463 -1.555 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.447 10.143 -2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.455 7.863 -3.876 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.104 7.410 -2.856 1.00 0.00 H new ATOM 514 N GLY A 35 10.021 9.558 0.765 1.00 0.00 N ATOM 515 CA GLY A 35 10.697 10.497 1.667 1.00 0.00 C ATOM 516 C GLY A 35 9.957 11.831 1.838 1.00 0.00 C ATOM 517 O GLY A 35 10.596 12.884 1.914 1.00 0.00 O ATOM 0 H GLY A 35 9.581 8.778 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.813 10.028 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.699 10.694 1.287 1.00 0.00 H new