USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 49 HIS : no HD1:sc= -3.33! C(o=-3.1!,f=-7.4!) USER MOD Set 1.2: A 51 THR OG1 : rot -24:sc= 0.216 USER MOD Single : A 8 GLN : amide:sc= -0.0203 K(o=-0.02,f=-3.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.463 USER MOD Single : A 29 GLN : amide:sc= -2.74! C(o=-2.7!,f=-3!) USER MOD Single : A 34 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 46 TYR OH : rot -58:sc=0.000555 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.356 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 32:sc= -0.188 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 0.570 -9.858 2.483 1.00 0.00 N ATOM 67 CA GLN A 8 1.871 -9.263 2.233 1.00 0.00 C ATOM 68 C GLN A 8 1.888 -7.807 2.702 1.00 0.00 C ATOM 69 O GLN A 8 0.835 -7.209 2.920 1.00 0.00 O ATOM 70 CB GLN A 8 2.247 -9.367 0.754 1.00 0.00 C ATOM 71 CG GLN A 8 3.485 -10.246 0.563 1.00 0.00 C ATOM 72 CD GLN A 8 4.753 -9.507 0.996 1.00 0.00 C ATOM 73 OE1 GLN A 8 4.883 -8.303 0.847 1.00 0.00 O ATOM 74 NE2 GLN A 8 5.678 -10.294 1.539 1.00 0.00 N ATOM 0 HA GLN A 8 2.617 -9.817 2.803 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.411 -9.783 0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.438 -8.372 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.378 -11.163 1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.570 -10.539 -0.483 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.504 -11.295 1.634 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.561 -9.897 1.860 1.00 0.00 H new ATOM 83 N LYS A 9 3.094 -7.277 2.842 1.00 0.00 N ATOM 84 CA LYS A 9 3.261 -5.902 3.281 1.00 0.00 C ATOM 85 C LYS A 9 3.959 -5.101 2.179 1.00 0.00 C ATOM 86 O LYS A 9 4.833 -5.621 1.487 1.00 0.00 O ATOM 87 CB LYS A 9 3.985 -5.854 4.628 1.00 0.00 C ATOM 88 CG LYS A 9 3.156 -6.532 5.720 1.00 0.00 C ATOM 89 CD LYS A 9 3.186 -5.720 7.016 1.00 0.00 C ATOM 90 CE LYS A 9 3.907 -6.486 8.127 1.00 0.00 C ATOM 91 NZ LYS A 9 2.943 -6.941 9.153 1.00 0.00 N ATOM 0 H LYS A 9 3.965 -7.775 2.659 1.00 0.00 H new ATOM 0 HA LYS A 9 2.291 -5.435 3.450 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.953 -6.347 4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.179 -4.817 4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.126 -6.645 5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.543 -7.534 5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.687 -4.768 6.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.167 -5.491 7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.430 -7.344 7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.662 -5.847 8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.449 -7.459 9.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.463 -6.117 9.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.238 -7.567 8.714 1.00 0.00 H new ATOM 105 N VAL A 10 3.546 -3.849 2.051 1.00 0.00 N ATOM 106 CA VAL A 10 4.120 -2.971 1.045 1.00 0.00 C ATOM 107 C VAL A 10 4.542 -1.656 1.703 1.00 0.00 C ATOM 108 O VAL A 10 4.001 -1.275 2.740 1.00 0.00 O ATOM 109 CB VAL A 10 3.129 -2.773 -0.104 1.00 0.00 C ATOM 110 CG1 VAL A 10 3.081 -4.009 -1.005 1.00 0.00 C ATOM 111 CG2 VAL A 10 1.736 -2.427 0.426 1.00 0.00 C ATOM 0 H VAL A 10 2.821 -3.421 2.627 1.00 0.00 H new ATOM 0 HA VAL A 10 5.014 -3.420 0.612 1.00 0.00 H new ATOM 0 HB VAL A 10 3.477 -1.933 -0.705 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.369 -3.842 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.070 -4.192 -1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.769 -4.874 -0.420 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.051 -2.292 -0.411 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.377 -3.237 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.786 -1.506 1.006 1.00 0.00 H new ATOM 121 N LYS A 11 5.505 -0.999 1.073 1.00 0.00 N ATOM 122 CA LYS A 11 6.006 0.266 1.585 1.00 0.00 C ATOM 123 C LYS A 11 5.782 1.359 0.539 1.00 0.00 C ATOM 124 O LYS A 11 6.104 1.177 -0.634 1.00 0.00 O ATOM 125 CB LYS A 11 7.465 0.125 2.024 1.00 0.00 C ATOM 126 CG LYS A 11 8.187 1.473 1.968 1.00 0.00 C ATOM 127 CD LYS A 11 9.615 1.353 2.503 1.00 0.00 C ATOM 128 CE LYS A 11 9.684 1.761 3.976 1.00 0.00 C ATOM 129 NZ LYS A 11 10.640 0.900 4.708 1.00 0.00 N ATOM 0 H LYS A 11 5.951 -1.318 0.213 1.00 0.00 H new ATOM 0 HA LYS A 11 5.455 0.561 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.507 -0.272 3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.975 -0.592 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.209 1.835 0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.636 2.209 2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.965 0.327 2.389 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.282 1.984 1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.990 2.804 4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.695 1.683 4.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.675 1.190 5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.332 -0.091 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.586 0.995 4.287 1.00 0.00 H new ATOM 143 N THR A 12 5.230 2.471 1.001 1.00 0.00 N ATOM 144 CA THR A 12 4.958 3.594 0.120 1.00 0.00 C ATOM 145 C THR A 12 6.252 4.346 -0.201 1.00 0.00 C ATOM 146 O THR A 12 6.994 4.726 0.704 1.00 0.00 O ATOM 147 CB THR A 12 3.895 4.471 0.786 1.00 0.00 C ATOM 148 OG1 THR A 12 4.516 4.916 1.989 1.00 0.00 O ATOM 149 CG2 THR A 12 2.687 3.665 1.265 1.00 0.00 C ATOM 0 H THR A 12 4.964 2.619 1.974 1.00 0.00 H new ATOM 0 HA THR A 12 4.568 3.258 -0.840 1.00 0.00 H new ATOM 0 HB THR A 12 3.564 5.237 0.084 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.897 5.493 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.964 4.335 1.730 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.224 3.164 0.415 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.011 2.921 1.992 1.00 0.00 H new ATOM 157 N ILE A 13 6.482 4.537 -1.491 1.00 0.00 N ATOM 158 CA ILE A 13 7.674 5.236 -1.943 1.00 0.00 C ATOM 159 C ILE A 13 7.335 6.708 -2.186 1.00 0.00 C ATOM 160 O ILE A 13 8.225 7.521 -2.429 1.00 0.00 O ATOM 161 CB ILE A 13 8.277 4.534 -3.162 1.00 0.00 C ATOM 162 CG1 ILE A 13 7.254 4.428 -4.295 1.00 0.00 C ATOM 163 CG2 ILE A 13 8.853 3.169 -2.779 1.00 0.00 C ATOM 164 CD1 ILE A 13 7.913 3.930 -5.583 1.00 0.00 C ATOM 0 H ILE A 13 5.864 4.220 -2.238 1.00 0.00 H new ATOM 0 HA ILE A 13 8.446 5.209 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 13 9.104 5.140 -3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.454 3.747 -4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.797 5.402 -4.469 1.00 0.00 H new ATOM 0 HG21 ILE A 13 9.275 2.691 -3.663 1.00 0.00 H new ATOM 0 HG22 ILE A 13 9.634 3.301 -2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 13 8.061 2.541 -2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.164 3.864 -6.373 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.696 4.626 -5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.348 2.945 -5.412 1.00 0.00 H new ATOM 176 N PHE A 14 6.046 7.005 -2.111 1.00 0.00 N ATOM 177 CA PHE A 14 5.578 8.365 -2.320 1.00 0.00 C ATOM 178 C PHE A 14 4.360 8.667 -1.445 1.00 0.00 C ATOM 179 O PHE A 14 3.555 7.779 -1.169 1.00 0.00 O ATOM 180 CB PHE A 14 5.175 8.478 -3.792 1.00 0.00 C ATOM 181 CG PHE A 14 6.291 8.113 -4.773 1.00 0.00 C ATOM 182 CD1 PHE A 14 7.525 8.667 -4.636 1.00 0.00 C ATOM 183 CD2 PHE A 14 6.048 7.233 -5.781 1.00 0.00 C ATOM 184 CE1 PHE A 14 8.560 8.328 -5.547 1.00 0.00 C ATOM 185 CE2 PHE A 14 7.084 6.893 -6.692 1.00 0.00 C ATOM 186 CZ PHE A 14 8.318 7.448 -6.555 1.00 0.00 C ATOM 0 H PHE A 14 5.311 6.327 -1.908 1.00 0.00 H new ATOM 0 HA PHE A 14 6.364 9.073 -2.058 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.318 7.829 -3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.850 9.499 -3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.718 9.365 -3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.068 6.793 -5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.540 8.769 -5.439 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.892 6.194 -7.493 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.106 7.190 -7.247 1.00 0.00 H new ATOM 196 N PRO A 15 4.261 9.955 -1.022 1.00 0.00 N ATOM 197 CA PRO A 15 3.154 10.385 -0.184 1.00 0.00 C ATOM 198 C PRO A 15 1.867 10.518 -1.001 1.00 0.00 C ATOM 199 O PRO A 15 1.913 10.807 -2.196 1.00 0.00 O ATOM 200 CB PRO A 15 3.610 11.701 0.424 1.00 0.00 C ATOM 201 CG PRO A 15 4.753 12.191 -0.450 1.00 0.00 C ATOM 202 CD PRO A 15 5.196 11.034 -1.330 1.00 0.00 C ATOM 0 HA PRO A 15 2.912 9.663 0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.795 12.425 0.444 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.938 11.562 1.454 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.432 13.034 -1.061 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.581 12.541 0.166 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.157 11.302 -2.386 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.223 10.742 -1.113 1.00 0.00 H new ATOM 391 N ALA A 28 2.099 8.609 5.037 1.00 0.00 N ATOM 392 CA ALA A 28 3.313 9.301 4.641 1.00 0.00 C ATOM 393 C ALA A 28 4.292 8.295 4.032 1.00 0.00 C ATOM 394 O ALA A 28 4.361 7.147 4.470 1.00 0.00 O ATOM 395 CB ALA A 28 3.903 10.031 5.849 1.00 0.00 C ATOM 0 HA ALA A 28 3.096 10.052 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.814 10.550 5.551 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.180 10.754 6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.136 9.309 6.632 1.00 0.00 H new ATOM 401 N GLN A 29 5.026 8.762 3.032 1.00 0.00 N ATOM 402 CA GLN A 29 5.998 7.917 2.359 1.00 0.00 C ATOM 403 C GLN A 29 6.874 7.196 3.384 1.00 0.00 C ATOM 404 O GLN A 29 7.528 7.835 4.207 1.00 0.00 O ATOM 405 CB GLN A 29 6.851 8.732 1.385 1.00 0.00 C ATOM 406 CG GLN A 29 7.964 7.873 0.780 1.00 0.00 C ATOM 407 CD GLN A 29 8.880 8.713 -0.113 1.00 0.00 C ATOM 408 OE1 GLN A 29 8.650 9.887 -0.352 1.00 0.00 O ATOM 409 NE2 GLN A 29 9.928 8.047 -0.589 1.00 0.00 N ATOM 0 H GLN A 29 4.967 9.714 2.672 1.00 0.00 H new ATOM 0 HA GLN A 29 5.459 7.167 1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.221 9.130 0.590 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.287 9.586 1.904 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.548 7.414 1.577 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.527 7.062 0.198 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.060 7.065 -0.349 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.600 8.519 -1.194 1.00 0.00 H new ATOM 418 N GLY A 30 6.860 5.873 3.302 1.00 0.00 N ATOM 419 CA GLY A 30 7.646 5.058 4.212 1.00 0.00 C ATOM 420 C GLY A 30 6.744 4.160 5.062 1.00 0.00 C ATOM 421 O GLY A 30 7.140 3.060 5.444 1.00 0.00 O ATOM 0 H GLY A 30 6.316 5.346 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.345 4.444 3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.240 5.701 4.861 1.00 0.00 H new ATOM 425 N ASP A 31 5.548 4.662 5.332 1.00 0.00 N ATOM 426 CA ASP A 31 4.587 3.919 6.129 1.00 0.00 C ATOM 427 C ASP A 31 4.404 2.524 5.529 1.00 0.00 C ATOM 428 O ASP A 31 4.609 2.327 4.332 1.00 0.00 O ATOM 429 CB ASP A 31 3.224 4.614 6.135 1.00 0.00 C ATOM 430 CG ASP A 31 3.135 5.856 7.024 1.00 0.00 C ATOM 431 OD1 ASP A 31 4.194 6.248 7.559 1.00 0.00 O ATOM 432 OD2 ASP A 31 2.009 6.385 7.148 1.00 0.00 O ATOM 0 H ASP A 31 5.223 5.574 5.013 1.00 0.00 H new ATOM 0 HA ASP A 31 4.967 3.861 7.149 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.974 4.899 5.113 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.469 3.898 6.460 1.00 0.00 H new ATOM 437 N VAL A 32 4.021 1.591 6.388 1.00 0.00 N ATOM 438 CA VAL A 32 3.808 0.220 5.958 1.00 0.00 C ATOM 439 C VAL A 32 2.315 -0.107 6.028 1.00 0.00 C ATOM 440 O VAL A 32 1.653 0.207 7.017 1.00 0.00 O ATOM 441 CB VAL A 32 4.668 -0.731 6.794 1.00 0.00 C ATOM 442 CG1 VAL A 32 4.249 -2.186 6.574 1.00 0.00 C ATOM 443 CG2 VAL A 32 6.154 -0.535 6.490 1.00 0.00 C ATOM 0 H VAL A 32 3.853 1.758 7.380 1.00 0.00 H new ATOM 0 HA VAL A 32 4.120 0.093 4.921 1.00 0.00 H new ATOM 0 HB VAL A 32 4.507 -0.493 7.845 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.876 -2.841 7.180 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.206 -2.312 6.864 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.366 -2.443 5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.743 -1.222 7.097 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.339 -0.733 5.434 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.441 0.491 6.722 1.00 0.00 H new ATOM 453 N LEU A 33 1.827 -0.732 4.967 1.00 0.00 N ATOM 454 CA LEU A 33 0.425 -1.104 4.896 1.00 0.00 C ATOM 455 C LEU A 33 0.312 -2.617 4.698 1.00 0.00 C ATOM 456 O LEU A 33 1.065 -3.203 3.920 1.00 0.00 O ATOM 457 CB LEU A 33 -0.293 -0.288 3.819 1.00 0.00 C ATOM 458 CG LEU A 33 0.182 1.156 3.645 1.00 0.00 C ATOM 459 CD1 LEU A 33 -0.032 1.634 2.207 1.00 0.00 C ATOM 460 CD2 LEU A 33 -0.490 2.080 4.662 1.00 0.00 C ATOM 0 H LEU A 33 2.378 -0.990 4.149 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.079 -0.866 5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.181 -0.804 2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.358 -0.274 4.051 1.00 0.00 H new ATOM 0 HG LEU A 33 1.254 1.189 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.314 2.663 2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.530 0.997 1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.093 1.583 1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.135 3.100 4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.571 2.049 4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.244 1.750 5.671 1.00 0.00 H new ATOM 472 N THR A 34 -0.633 -3.207 5.414 1.00 0.00 N ATOM 473 CA THR A 34 -0.854 -4.641 5.326 1.00 0.00 C ATOM 474 C THR A 34 -1.944 -4.951 4.298 1.00 0.00 C ATOM 475 O THR A 34 -3.062 -4.448 4.402 1.00 0.00 O ATOM 476 CB THR A 34 -1.179 -5.156 6.730 1.00 0.00 C ATOM 477 OG1 THR A 34 0.016 -4.923 7.471 1.00 0.00 O ATOM 478 CG2 THR A 34 -1.352 -6.675 6.770 1.00 0.00 C ATOM 0 H THR A 34 -1.255 -2.718 6.058 1.00 0.00 H new ATOM 0 HA THR A 34 0.038 -5.158 4.973 1.00 0.00 H new ATOM 0 HB THR A 34 -2.089 -4.677 7.091 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.107 -5.226 8.395 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.581 -6.988 7.789 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.168 -6.966 6.109 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.430 -7.155 6.441 1.00 0.00 H new ATOM 486 N LEU A 35 -1.579 -5.777 3.328 1.00 0.00 N ATOM 487 CA LEU A 35 -2.512 -6.160 2.282 1.00 0.00 C ATOM 488 C LEU A 35 -3.592 -7.068 2.874 1.00 0.00 C ATOM 489 O LEU A 35 -3.343 -7.782 3.844 1.00 0.00 O ATOM 490 CB LEU A 35 -1.765 -6.782 1.100 1.00 0.00 C ATOM 491 CG LEU A 35 -0.970 -5.813 0.224 1.00 0.00 C ATOM 492 CD1 LEU A 35 0.529 -6.109 0.299 1.00 0.00 C ATOM 493 CD2 LEU A 35 -1.485 -5.828 -1.217 1.00 0.00 C ATOM 0 H LEU A 35 -0.651 -6.191 3.245 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.019 -5.281 1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.080 -7.537 1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.489 -7.300 0.470 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.119 -4.804 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.071 -5.405 -0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.869 -6.007 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.717 -7.126 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.903 -5.130 -1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.386 -6.833 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.534 -5.532 -1.232 1.00 0.00 H new ATOM 505 N LEU A 36 -4.767 -7.010 2.266 1.00 0.00 N ATOM 506 CA LEU A 36 -5.886 -7.819 2.721 1.00 0.00 C ATOM 507 C LEU A 36 -6.377 -8.697 1.568 1.00 0.00 C ATOM 508 O LEU A 36 -6.637 -9.884 1.756 1.00 0.00 O ATOM 509 CB LEU A 36 -6.976 -6.932 3.327 1.00 0.00 C ATOM 510 CG LEU A 36 -6.533 -6.003 4.459 1.00 0.00 C ATOM 511 CD1 LEU A 36 -7.690 -5.117 4.925 1.00 0.00 C ATOM 512 CD2 LEU A 36 -5.919 -6.799 5.613 1.00 0.00 C ATOM 0 H LEU A 36 -4.969 -6.416 1.462 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.572 -8.490 3.521 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.405 -6.323 2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -7.773 -7.575 3.702 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.756 -5.342 4.075 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.349 -4.466 5.730 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.041 -4.509 4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.506 -5.744 5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.613 -6.115 6.404 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.656 -7.500 6.005 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.050 -7.350 5.253 1.00 0.00 H new ATOM 524 N ILE A 37 -6.489 -8.079 0.402 1.00 0.00 N ATOM 525 CA ILE A 37 -6.944 -8.789 -0.781 1.00 0.00 C ATOM 526 C ILE A 37 -5.742 -9.114 -1.670 1.00 0.00 C ATOM 527 O ILE A 37 -4.860 -8.278 -1.857 1.00 0.00 O ATOM 528 CB ILE A 37 -8.041 -7.995 -1.494 1.00 0.00 C ATOM 529 CG1 ILE A 37 -7.502 -6.659 -2.009 1.00 0.00 C ATOM 530 CG2 ILE A 37 -9.261 -7.812 -0.590 1.00 0.00 C ATOM 531 CD1 ILE A 37 -7.997 -6.379 -3.429 1.00 0.00 C ATOM 0 H ILE A 37 -6.272 -7.094 0.251 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.400 -9.739 -0.503 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.368 -8.567 -2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -7.818 -5.855 -1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.412 -6.673 -1.996 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.025 -7.245 -1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.660 -8.788 -0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.969 -7.272 0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.599 -5.424 -3.771 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.659 -7.172 -4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.086 -6.341 -3.434 1.00 0.00 H new ATOM 628 N TRP A 44 -4.766 -0.517 -8.406 1.00 0.00 N ATOM 629 CA TRP A 44 -4.853 -0.081 -7.023 1.00 0.00 C ATOM 630 C TRP A 44 -4.884 -1.327 -6.135 1.00 0.00 C ATOM 631 O TRP A 44 -5.442 -2.353 -6.519 1.00 0.00 O ATOM 632 CB TRP A 44 -6.060 0.834 -6.811 1.00 0.00 C ATOM 633 CG TRP A 44 -5.916 2.214 -7.455 1.00 0.00 C ATOM 634 CD1 TRP A 44 -5.839 2.512 -8.760 1.00 0.00 C ATOM 635 CD2 TRP A 44 -5.834 3.480 -6.767 1.00 0.00 C ATOM 636 NE1 TRP A 44 -5.714 3.871 -8.962 1.00 0.00 N ATOM 637 CE2 TRP A 44 -5.711 4.479 -7.711 1.00 0.00 C ATOM 638 CE3 TRP A 44 -5.863 3.771 -5.392 1.00 0.00 C ATOM 639 CZ2 TRP A 44 -5.607 5.836 -7.383 1.00 0.00 C ATOM 640 CZ3 TRP A 44 -5.758 5.132 -5.080 1.00 0.00 C ATOM 641 CH2 TRP A 44 -5.634 6.150 -6.019 1.00 0.00 C ATOM 0 HA TRP A 44 -3.983 0.518 -6.752 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.948 0.347 -7.215 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -6.224 0.959 -5.741 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.871 1.780 -9.553 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.638 4.343 -9.863 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -5.959 3.006 -4.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.511 6.599 -8.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.774 5.411 -4.037 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.559 7.178 -5.698 1.00 0.00 H new ATOM 652 N LEU A 45 -4.276 -1.196 -4.965 1.00 0.00 N ATOM 653 CA LEU A 45 -4.227 -2.298 -4.020 1.00 0.00 C ATOM 654 C LEU A 45 -4.793 -1.837 -2.675 1.00 0.00 C ATOM 655 O LEU A 45 -4.696 -0.661 -2.327 1.00 0.00 O ATOM 656 CB LEU A 45 -2.809 -2.863 -3.928 1.00 0.00 C ATOM 657 CG LEU A 45 -2.484 -4.019 -4.877 1.00 0.00 C ATOM 658 CD1 LEU A 45 -0.978 -4.282 -4.926 1.00 0.00 C ATOM 659 CD2 LEU A 45 -3.274 -5.275 -4.501 1.00 0.00 C ATOM 0 H LEU A 45 -3.813 -0.343 -4.650 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.852 -3.122 -4.364 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.104 -2.054 -4.118 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.639 -3.200 -2.905 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.793 -3.733 -5.882 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.775 -5.108 -5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.464 -3.387 -5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.621 -4.538 -3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.025 -6.082 -5.191 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.019 -5.575 -3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.342 -5.064 -4.560 1.00 0.00 H new ATOM 671 N TYR A 46 -5.372 -2.787 -1.956 1.00 0.00 N ATOM 672 CA TYR A 46 -5.954 -2.493 -0.657 1.00 0.00 C ATOM 673 C TYR A 46 -5.085 -3.051 0.472 1.00 0.00 C ATOM 674 O TYR A 46 -4.286 -3.961 0.254 1.00 0.00 O ATOM 675 CB TYR A 46 -7.312 -3.197 -0.634 1.00 0.00 C ATOM 676 CG TYR A 46 -8.325 -2.565 0.323 1.00 0.00 C ATOM 677 CD1 TYR A 46 -8.708 -1.250 0.151 1.00 0.00 C ATOM 678 CD2 TYR A 46 -8.855 -3.309 1.357 1.00 0.00 C ATOM 679 CE1 TYR A 46 -9.661 -0.654 1.052 1.00 0.00 C ATOM 680 CE2 TYR A 46 -9.808 -2.713 2.257 1.00 0.00 C ATOM 681 CZ TYR A 46 -10.164 -1.416 2.060 1.00 0.00 C ATOM 682 OH TYR A 46 -11.064 -0.853 2.910 1.00 0.00 O ATOM 0 H TYR A 46 -5.451 -3.761 -2.248 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.039 -1.416 -0.509 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -7.728 -3.194 -1.641 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.164 -4.240 -0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.293 -0.668 -0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -8.555 -4.338 1.491 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -9.969 0.374 0.930 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -10.231 -3.284 3.071 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.665 -0.065 3.334 1.00 0.00 H new ATOM 692 N GLY A 47 -5.270 -2.482 1.654 1.00 0.00 N ATOM 693 CA GLY A 47 -4.513 -2.911 2.818 1.00 0.00 C ATOM 694 C GLY A 47 -4.937 -2.133 4.065 1.00 0.00 C ATOM 695 O GLY A 47 -5.898 -1.367 4.026 1.00 0.00 O ATOM 0 H GLY A 47 -5.933 -1.727 1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.664 -3.978 2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.448 -2.764 2.638 1.00 0.00 H new ATOM 699 N GLU A 48 -4.198 -2.357 5.142 1.00 0.00 N ATOM 700 CA GLU A 48 -4.486 -1.687 6.399 1.00 0.00 C ATOM 701 C GLU A 48 -3.307 -0.802 6.810 1.00 0.00 C ATOM 702 O GLU A 48 -2.151 -1.178 6.627 1.00 0.00 O ATOM 703 CB GLU A 48 -4.821 -2.699 7.497 1.00 0.00 C ATOM 704 CG GLU A 48 -5.140 -1.992 8.815 1.00 0.00 C ATOM 705 CD GLU A 48 -5.207 -2.993 9.971 1.00 0.00 C ATOM 706 OE1 GLU A 48 -5.646 -4.134 9.710 1.00 0.00 O ATOM 707 OE2 GLU A 48 -4.818 -2.594 11.090 1.00 0.00 O ATOM 0 H GLU A 48 -3.401 -2.993 5.170 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.361 -1.052 6.258 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.673 -3.305 7.190 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.981 -3.379 7.639 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.378 -1.241 9.023 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.091 -1.466 8.729 1.00 0.00 H new ATOM 714 N HIS A 49 -3.642 0.357 7.359 1.00 0.00 N ATOM 715 CA HIS A 49 -2.626 1.298 7.797 1.00 0.00 C ATOM 716 C HIS A 49 -2.123 0.900 9.186 1.00 0.00 C ATOM 717 O HIS A 49 -2.916 0.567 10.066 1.00 0.00 O ATOM 718 CB HIS A 49 -3.156 2.733 7.747 1.00 0.00 C ATOM 719 CG HIS A 49 -2.076 3.788 7.772 1.00 0.00 C ATOM 720 ND1 HIS A 49 -1.014 3.752 8.658 1.00 0.00 N ATOM 721 CD2 HIS A 49 -1.906 4.907 7.011 1.00 0.00 C ATOM 722 CE1 HIS A 49 -0.245 4.808 8.432 1.00 0.00 C ATOM 723 NE2 HIS A 49 -0.800 5.522 7.411 1.00 0.00 N ATOM 0 H HIS A 49 -4.603 0.665 7.510 1.00 0.00 H new ATOM 0 HA HIS A 49 -1.775 1.263 7.116 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.751 2.858 6.842 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -3.825 2.892 8.593 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.560 5.237 6.218 1.00 0.00 H new ATOM 0 HE1 HIS A 49 0.661 5.059 8.963 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -0.426 6.387 7.019 1.00 0.00 H new ATOM 731 N ASP A 50 -0.808 0.948 9.340 1.00 0.00 N ATOM 732 CA ASP A 50 -0.189 0.597 10.607 1.00 0.00 C ATOM 733 C ASP A 50 -0.118 1.839 11.497 1.00 0.00 C ATOM 734 O ASP A 50 0.913 2.108 12.113 1.00 0.00 O ATOM 735 CB ASP A 50 1.236 0.081 10.400 1.00 0.00 C ATOM 736 CG ASP A 50 1.760 -0.835 11.508 1.00 0.00 C ATOM 737 OD1 ASP A 50 1.267 -0.687 12.647 1.00 0.00 O ATOM 738 OD2 ASP A 50 2.641 -1.663 11.191 1.00 0.00 O ATOM 0 H ASP A 50 -0.154 1.225 8.608 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.791 -0.184 11.071 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.277 -0.458 9.454 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.906 0.936 10.309 1.00 0.00 H new ATOM 743 N THR A 51 -1.226 2.564 11.537 1.00 0.00 N ATOM 744 CA THR A 51 -1.303 3.772 12.341 1.00 0.00 C ATOM 745 C THR A 51 -2.760 4.109 12.661 1.00 0.00 C ATOM 746 O THR A 51 -3.192 3.990 13.807 1.00 0.00 O ATOM 747 CB THR A 51 -0.572 4.887 11.590 1.00 0.00 C ATOM 748 OG1 THR A 51 0.774 4.425 11.507 1.00 0.00 O ATOM 749 CG2 THR A 51 -0.473 6.176 12.408 1.00 0.00 C ATOM 0 H THR A 51 -2.079 2.338 11.025 1.00 0.00 H new ATOM 0 HA THR A 51 -0.815 3.636 13.306 1.00 0.00 H new ATOM 0 HB THR A 51 -1.087 5.091 10.651 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.943 3.780 12.225 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.054 6.935 11.829 1.00 0.00 H new ATOM 0 HG22 THR A 51 -1.475 6.533 12.647 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.072 5.980 13.331 1.00 0.00 H new ATOM 757 N THR A 52 -3.479 4.522 11.628 1.00 0.00 N ATOM 758 CA THR A 52 -4.879 4.877 11.784 1.00 0.00 C ATOM 759 C THR A 52 -5.712 3.634 12.102 1.00 0.00 C ATOM 760 O THR A 52 -6.788 3.737 12.690 1.00 0.00 O ATOM 761 CB THR A 52 -5.328 5.601 10.513 1.00 0.00 C ATOM 762 OG1 THR A 52 -5.146 4.636 9.481 1.00 0.00 O ATOM 763 CG2 THR A 52 -4.387 6.743 10.126 1.00 0.00 C ATOM 0 H THR A 52 -3.118 4.619 10.679 1.00 0.00 H new ATOM 0 HA THR A 52 -5.024 5.552 12.628 1.00 0.00 H new ATOM 0 HB THR A 52 -6.335 5.993 10.656 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.415 5.022 8.621 1.00 0.00 H new ATOM 0 HG21 THR A 52 -4.752 7.223 9.218 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.351 7.474 10.933 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.387 6.347 9.951 1.00 0.00 H new ATOM 771 N LYS A 53 -5.183 2.488 11.699 1.00 0.00 N ATOM 772 CA LYS A 53 -5.865 1.226 11.934 1.00 0.00 C ATOM 773 C LYS A 53 -6.984 1.057 10.904 1.00 0.00 C ATOM 774 O LYS A 53 -7.686 0.046 10.905 1.00 0.00 O ATOM 775 CB LYS A 53 -6.345 1.138 13.384 1.00 0.00 C ATOM 776 CG LYS A 53 -5.244 1.574 14.353 1.00 0.00 C ATOM 777 CD LYS A 53 -4.153 0.506 14.460 1.00 0.00 C ATOM 778 CE LYS A 53 -4.133 -0.118 15.857 1.00 0.00 C ATOM 779 NZ LYS A 53 -3.460 -1.436 15.826 1.00 0.00 N ATOM 0 H LYS A 53 -4.291 2.407 11.212 1.00 0.00 H new ATOM 0 HA LYS A 53 -5.178 0.391 11.799 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -7.224 1.769 13.519 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.649 0.116 13.609 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -4.807 2.513 14.013 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -5.674 1.760 15.337 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -4.324 -0.270 13.714 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.182 0.950 14.242 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.616 0.545 16.551 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.152 -0.232 16.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.455 -1.846 16.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -3.970 -2.071 15.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.481 -1.318 15.495 1.00 0.00 H new ATOM 793 N ALA A 54 -7.116 2.061 10.050 1.00 0.00 N ATOM 794 CA ALA A 54 -8.138 2.036 9.018 1.00 0.00 C ATOM 795 C ALA A 54 -7.520 1.550 7.706 1.00 0.00 C ATOM 796 O ALA A 54 -6.301 1.581 7.541 1.00 0.00 O ATOM 797 CB ALA A 54 -8.766 3.425 8.887 1.00 0.00 C ATOM 0 H ALA A 54 -6.532 2.897 10.052 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.935 1.342 9.284 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -9.533 3.406 8.113 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.217 3.712 9.837 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.996 4.148 8.618 1.00 0.00 H new ATOM 803 N ARG A 55 -8.388 1.113 6.806 1.00 0.00 N ATOM 804 CA ARG A 55 -7.942 0.621 5.513 1.00 0.00 C ATOM 805 C ARG A 55 -8.530 1.475 4.388 1.00 0.00 C ATOM 806 O ARG A 55 -9.708 1.827 4.422 1.00 0.00 O ATOM 807 CB ARG A 55 -8.356 -0.838 5.306 1.00 0.00 C ATOM 808 CG ARG A 55 -7.720 -1.743 6.362 1.00 0.00 C ATOM 809 CD ARG A 55 -8.785 -2.554 7.103 1.00 0.00 C ATOM 810 NE ARG A 55 -8.730 -2.258 8.552 1.00 0.00 N ATOM 811 CZ ARG A 55 -9.281 -3.030 9.498 1.00 0.00 C ATOM 812 NH1 ARG A 55 -9.933 -4.150 9.154 1.00 0.00 N ATOM 813 NH2 ARG A 55 -9.182 -2.683 10.789 1.00 0.00 N ATOM 0 H ARG A 55 -9.398 1.089 6.946 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.854 0.685 5.492 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.442 -0.922 5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -8.056 -1.167 4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.009 -2.419 5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.158 -1.138 7.074 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.774 -2.314 6.712 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.625 -3.619 6.935 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.242 -1.413 8.849 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.009 -4.414 8.172 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.352 -4.738 9.874 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.687 -1.831 11.051 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.602 -3.271 11.509 1.00 0.00 H new ATOM 827 N GLY A 56 -7.682 1.784 3.418 1.00 0.00 N ATOM 828 CA GLY A 56 -8.103 2.591 2.285 1.00 0.00 C ATOM 829 C GLY A 56 -7.634 1.971 0.967 1.00 0.00 C ATOM 830 O GLY A 56 -7.159 0.836 0.944 1.00 0.00 O ATOM 0 H GLY A 56 -6.706 1.490 3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.189 2.682 2.282 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.699 3.599 2.381 1.00 0.00 H new ATOM 834 N TRP A 57 -7.784 2.743 -0.099 1.00 0.00 N ATOM 835 CA TRP A 57 -7.383 2.284 -1.418 1.00 0.00 C ATOM 836 C TRP A 57 -6.177 3.116 -1.861 1.00 0.00 C ATOM 837 O TRP A 57 -6.172 4.337 -1.712 1.00 0.00 O ATOM 838 CB TRP A 57 -8.552 2.355 -2.403 1.00 0.00 C ATOM 839 CG TRP A 57 -9.619 1.281 -2.179 1.00 0.00 C ATOM 840 CD1 TRP A 57 -10.792 1.404 -1.544 1.00 0.00 C ATOM 841 CD2 TRP A 57 -9.562 -0.092 -2.619 1.00 0.00 C ATOM 842 NE1 TRP A 57 -11.493 0.216 -1.542 1.00 0.00 N ATOM 843 CE2 TRP A 57 -10.722 -0.723 -2.217 1.00 0.00 C ATOM 844 CE3 TRP A 57 -8.564 -0.778 -3.333 1.00 0.00 C ATOM 845 CZ2 TRP A 57 -10.992 -2.071 -2.482 1.00 0.00 C ATOM 846 CZ3 TRP A 57 -8.850 -2.124 -3.590 1.00 0.00 C ATOM 847 CH2 TRP A 57 -10.013 -2.775 -3.192 1.00 0.00 C ATOM 0 H TRP A 57 -8.178 3.684 -0.076 1.00 0.00 H new ATOM 0 HA TRP A 57 -7.091 1.234 -1.389 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -9.018 3.337 -2.328 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -8.165 2.263 -3.418 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -11.145 2.319 -1.091 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -12.409 0.056 -1.122 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -7.649 -0.304 -3.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -11.907 -2.542 -2.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.116 -2.698 -4.136 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -10.160 -3.818 -3.430 1.00 0.00 H new ATOM 858 N PHE A 58 -5.184 2.421 -2.397 1.00 0.00 N ATOM 859 CA PHE A 58 -3.976 3.080 -2.862 1.00 0.00 C ATOM 860 C PHE A 58 -3.452 2.424 -4.141 1.00 0.00 C ATOM 861 O PHE A 58 -3.668 1.234 -4.367 1.00 0.00 O ATOM 862 CB PHE A 58 -2.928 2.925 -1.758 1.00 0.00 C ATOM 863 CG PHE A 58 -2.680 1.476 -1.334 1.00 0.00 C ATOM 864 CD1 PHE A 58 -1.775 0.716 -2.008 1.00 0.00 C ATOM 865 CD2 PHE A 58 -3.363 0.948 -0.284 1.00 0.00 C ATOM 866 CE1 PHE A 58 -1.545 -0.629 -1.615 1.00 0.00 C ATOM 867 CE2 PHE A 58 -3.133 -0.397 0.110 1.00 0.00 C ATOM 868 CZ PHE A 58 -2.229 -1.157 -0.564 1.00 0.00 C ATOM 0 H PHE A 58 -5.192 1.408 -2.519 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.184 4.127 -3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.988 3.359 -2.100 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.245 3.498 -0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.232 1.136 -2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.081 1.552 0.251 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.827 -1.233 -2.150 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.676 -0.816 0.944 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.054 -2.180 -0.265 1.00 0.00 H new ATOM 878 N PRO A 59 -2.754 3.250 -4.967 1.00 0.00 N ATOM 879 CA PRO A 59 -2.198 2.763 -6.217 1.00 0.00 C ATOM 880 C PRO A 59 -0.955 1.906 -5.967 1.00 0.00 C ATOM 881 O PRO A 59 0.014 2.371 -5.369 1.00 0.00 O ATOM 882 CB PRO A 59 -1.904 4.013 -7.031 1.00 0.00 C ATOM 883 CG PRO A 59 -1.871 5.160 -6.034 1.00 0.00 C ATOM 884 CD PRO A 59 -2.478 4.664 -4.732 1.00 0.00 C ATOM 0 HA PRO A 59 -2.882 2.106 -6.754 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -0.952 3.923 -7.555 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.671 4.175 -7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.847 5.497 -5.874 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.431 6.014 -6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.790 4.800 -3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.389 5.210 -4.486 1.00 0.00 H new ATOM 892 N SER A 60 -1.023 0.670 -6.439 1.00 0.00 N ATOM 893 CA SER A 60 0.085 -0.256 -6.274 1.00 0.00 C ATOM 894 C SER A 60 1.393 0.411 -6.705 1.00 0.00 C ATOM 895 O SER A 60 2.471 0.015 -6.264 1.00 0.00 O ATOM 896 CB SER A 60 -0.145 -1.539 -7.075 1.00 0.00 C ATOM 897 OG SER A 60 -0.082 -1.309 -8.480 1.00 0.00 O ATOM 0 H SER A 60 -1.828 0.288 -6.936 1.00 0.00 H new ATOM 0 HA SER A 60 0.151 -0.525 -5.220 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.603 -2.280 -6.795 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.119 -1.957 -6.819 1.00 0.00 H new ATOM 0 HG SER A 60 -0.232 -2.152 -8.957 1.00 0.00 H new ATOM 903 N SER A 61 1.255 1.412 -7.562 1.00 0.00 N ATOM 904 CA SER A 61 2.412 2.138 -8.058 1.00 0.00 C ATOM 905 C SER A 61 3.016 2.988 -6.938 1.00 0.00 C ATOM 906 O SER A 61 4.227 3.199 -6.898 1.00 0.00 O ATOM 907 CB SER A 61 2.040 3.020 -9.251 1.00 0.00 C ATOM 908 OG SER A 61 2.892 2.791 -10.371 1.00 0.00 O ATOM 0 H SER A 61 0.359 1.737 -7.926 1.00 0.00 H new ATOM 0 HA SER A 61 3.152 1.412 -8.395 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.006 2.826 -9.537 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.099 4.069 -8.959 1.00 0.00 H new ATOM 0 HG SER A 61 2.621 3.372 -11.112 1.00 0.00 H new ATOM 914 N TYR A 62 2.144 3.452 -6.055 1.00 0.00 N ATOM 915 CA TYR A 62 2.576 4.274 -4.937 1.00 0.00 C ATOM 916 C TYR A 62 3.039 3.406 -3.766 1.00 0.00 C ATOM 917 O TYR A 62 3.249 3.908 -2.662 1.00 0.00 O ATOM 918 CB TYR A 62 1.348 5.078 -4.506 1.00 0.00 C ATOM 919 CG TYR A 62 1.237 6.451 -5.173 1.00 0.00 C ATOM 920 CD1 TYR A 62 1.398 6.569 -6.539 1.00 0.00 C ATOM 921 CD2 TYR A 62 0.977 7.571 -4.409 1.00 0.00 C ATOM 922 CE1 TYR A 62 1.294 7.861 -7.167 1.00 0.00 C ATOM 923 CE2 TYR A 62 0.873 8.862 -5.037 1.00 0.00 C ATOM 924 CZ TYR A 62 1.037 8.944 -6.385 1.00 0.00 C ATOM 925 OH TYR A 62 0.939 10.164 -6.978 1.00 0.00 O ATOM 0 H TYR A 62 1.140 3.274 -6.091 1.00 0.00 H new ATOM 0 HA TYR A 62 3.411 4.911 -5.228 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.451 4.502 -4.733 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.375 5.212 -3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.602 5.693 -7.137 1.00 0.00 H new ATOM 0 HD2 TYR A 62 0.852 7.479 -3.340 1.00 0.00 H new ATOM 0 HE1 TYR A 62 1.417 7.968 -8.235 1.00 0.00 H new ATOM 0 HE2 TYR A 62 0.669 9.746 -4.451 1.00 0.00 H new ATOM 0 HH TYR A 62 0.752 10.844 -6.298 1.00 0.00 H new ATOM 935 N THR A 63 3.186 2.120 -4.045 1.00 0.00 N ATOM 936 CA THR A 63 3.621 1.177 -3.028 1.00 0.00 C ATOM 937 C THR A 63 4.524 0.107 -3.644 1.00 0.00 C ATOM 938 O THR A 63 4.407 -0.202 -4.829 1.00 0.00 O ATOM 939 CB THR A 63 2.375 0.605 -2.350 1.00 0.00 C ATOM 940 OG1 THR A 63 1.539 0.210 -3.435 1.00 0.00 O ATOM 941 CG2 THR A 63 1.559 1.676 -1.623 1.00 0.00 C ATOM 0 H THR A 63 3.012 1.708 -4.962 1.00 0.00 H new ATOM 0 HA THR A 63 4.226 1.668 -2.266 1.00 0.00 H new ATOM 0 HB THR A 63 2.671 -0.169 -1.642 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.095 -0.071 -4.191 1.00 0.00 H new ATOM 0 HG21 THR A 63 0.686 1.216 -1.160 1.00 0.00 H new ATOM 0 HG22 THR A 63 2.174 2.143 -0.854 1.00 0.00 H new ATOM 0 HG23 THR A 63 1.234 2.433 -2.337 1.00 0.00 H new ATOM 949 N LYS A 64 5.403 -0.431 -2.812 1.00 0.00 N ATOM 950 CA LYS A 64 6.325 -1.460 -3.260 1.00 0.00 C ATOM 951 C LYS A 64 6.299 -2.627 -2.271 1.00 0.00 C ATOM 952 O LYS A 64 5.931 -2.454 -1.110 1.00 0.00 O ATOM 953 CB LYS A 64 7.720 -0.871 -3.480 1.00 0.00 C ATOM 954 CG LYS A 64 7.664 0.336 -4.418 1.00 0.00 C ATOM 955 CD LYS A 64 8.758 0.253 -5.484 1.00 0.00 C ATOM 956 CE LYS A 64 8.186 0.520 -6.878 1.00 0.00 C ATOM 957 NZ LYS A 64 9.246 0.401 -7.904 1.00 0.00 N ATOM 0 H LYS A 64 5.496 -0.173 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 64 6.015 -1.854 -4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.148 -0.573 -2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.378 -1.632 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.686 0.383 -4.898 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.781 1.254 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.542 0.978 -5.263 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.221 -0.734 -5.460 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.385 -0.188 -7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.748 1.517 -6.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.841 0.585 -8.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.997 1.093 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.645 -0.559 -7.881 1.00 0.00 H new ATOM 971 N LEU A 65 6.695 -3.790 -2.766 1.00 0.00 N ATOM 972 CA LEU A 65 6.722 -4.986 -1.941 1.00 0.00 C ATOM 973 C LEU A 65 7.939 -4.934 -1.015 1.00 0.00 C ATOM 974 O LEU A 65 9.052 -4.657 -1.461 1.00 0.00 O ATOM 975 CB LEU A 65 6.667 -6.241 -2.814 1.00 0.00 C ATOM 976 CG LEU A 65 5.284 -6.630 -3.342 1.00 0.00 C ATOM 977 CD1 LEU A 65 5.361 -7.073 -4.805 1.00 0.00 C ATOM 978 CD2 LEU A 65 4.637 -7.695 -2.454 1.00 0.00 C ATOM 0 H LEU A 65 7.000 -3.930 -3.729 1.00 0.00 H new ATOM 0 HA LEU A 65 5.838 -5.030 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.332 -6.097 -3.666 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.063 -7.078 -2.238 1.00 0.00 H new ATOM 0 HG LEU A 65 4.644 -5.749 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.365 -7.344 -5.156 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.750 -6.256 -5.413 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.023 -7.935 -4.890 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.656 -7.953 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.266 -8.585 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.527 -7.307 -1.441 1.00 0.00 H new