USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 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 NoAdj-H: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.206 (180deg=-0.215) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -146:sc= 0.0391 USER MOD Single : A 19 TYR OH : rot -29:sc= 0.212 USER MOD Single : B 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 HIS : no HE2:sc= -2.74 K(o=-2.7,f=-3.3!) USER MOD Single : B 5 THR OG1 : rot 180:sc= 0.0313 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B -1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B -2 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 HIS : no HE2:sc= -5.15! C(o=-5.2!,f=-9.5!) USER MOD Single : B 14 THR OG1 : rot 121:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.112 5.173 -13.068 1.00 2.26 N ATOM 2 CA GLY A 1 -0.946 4.134 -12.916 1.00 0.93 C ATOM 3 C GLY A 1 -0.513 3.090 -11.887 1.00 0.74 C ATOM 4 O GLY A 1 -1.216 2.130 -11.640 1.00 0.76 O ATOM 0 H1 GLY A 1 -0.213 5.905 -13.731 1.00 2.26 H new ATOM 0 H2 GLY A 1 0.308 5.606 -12.143 1.00 2.26 H new ATOM 0 H3 GLY A 1 0.980 4.733 -13.436 1.00 2.26 H new ATOM 0 HA2 GLY A 1 -1.881 4.599 -12.603 1.00 0.93 H new ATOM 0 HA3 GLY A 1 -1.135 3.653 -13.876 1.00 0.93 H new ATOM 10 N ILE A 2 0.632 3.293 -11.301 1.00 0.63 N ATOM 11 CA ILE A 2 1.117 2.340 -10.304 1.00 0.49 C ATOM 12 C ILE A 2 0.601 2.685 -8.903 1.00 0.59 C ATOM 13 O ILE A 2 0.833 1.954 -7.959 1.00 0.58 O ATOM 14 CB ILE A 2 2.636 2.431 -10.328 1.00 0.28 C ATOM 15 CG1 ILE A 2 3.187 1.615 -9.188 1.00 0.62 C ATOM 16 CG2 ILE A 2 3.061 3.895 -10.154 1.00 0.31 C ATOM 17 CD1 ILE A 2 4.640 1.228 -9.473 1.00 0.67 C ATOM 0 H ILE A 2 1.247 4.087 -11.480 1.00 0.63 H new ATOM 0 HA ILE A 2 0.764 1.335 -10.536 1.00 0.49 H new ATOM 0 HB ILE A 2 3.017 2.053 -11.277 1.00 0.28 H new ATOM 0 HG12 ILE A 2 3.130 2.185 -8.261 1.00 0.62 H new ATOM 0 HG13 ILE A 2 2.584 0.718 -9.048 1.00 0.62 H new ATOM 0 HG21 ILE A 2 4.149 3.963 -10.171 1.00 0.31 H new ATOM 0 HG22 ILE A 2 2.648 4.493 -10.966 1.00 0.31 H new ATOM 0 HG23 ILE A 2 2.689 4.271 -9.201 1.00 0.31 H new ATOM 0 HD11 ILE A 2 5.029 0.638 -8.643 1.00 0.67 H new ATOM 0 HD12 ILE A 2 4.687 0.640 -10.389 1.00 0.67 H new ATOM 0 HD13 ILE A 2 5.241 2.130 -9.590 1.00 0.67 H new ATOM 29 N VAL A 3 -0.105 3.781 -8.794 1.00 0.68 N ATOM 30 CA VAL A 3 -0.637 4.178 -7.458 1.00 0.76 C ATOM 31 C VAL A 3 -1.881 3.374 -7.075 1.00 0.88 C ATOM 32 O VAL A 3 -2.027 2.971 -5.938 1.00 0.98 O ATOM 33 CB VAL A 3 -0.986 5.667 -7.507 1.00 0.79 C ATOM 34 CG1 VAL A 3 -1.646 5.984 -8.847 1.00 0.78 C ATOM 35 CG2 VAL A 3 -1.953 6.006 -6.369 1.00 0.84 C ATOM 0 H VAL A 3 -0.334 4.411 -9.563 1.00 0.68 H new ATOM 0 HA VAL A 3 0.124 3.976 -6.705 1.00 0.76 H new ATOM 0 HB VAL A 3 -0.077 6.259 -7.396 1.00 0.79 H new ATOM 0 HG11 VAL A 3 -1.897 7.044 -8.887 1.00 0.78 H new ATOM 0 HG12 VAL A 3 -0.958 5.743 -9.657 1.00 0.78 H new ATOM 0 HG13 VAL A 3 -2.555 5.392 -8.954 1.00 0.78 H new ATOM 0 HG21 VAL A 3 -2.200 7.067 -6.406 1.00 0.84 H new ATOM 0 HG22 VAL A 3 -2.864 5.417 -6.478 1.00 0.84 H new ATOM 0 HG23 VAL A 3 -1.484 5.776 -5.412 1.00 0.84 H new ATOM 45 N ASP A 4 -2.753 3.151 -8.017 1.00 0.89 N ATOM 46 CA ASP A 4 -3.977 2.372 -7.696 1.00 1.00 C ATOM 47 C ASP A 4 -3.640 0.908 -7.683 1.00 0.97 C ATOM 48 O ASP A 4 -4.503 0.055 -7.722 1.00 1.05 O ATOM 49 CB ASP A 4 -5.039 2.654 -8.765 1.00 1.07 C ATOM 50 CG ASP A 4 -4.351 2.913 -10.107 1.00 1.01 C ATOM 51 OD1 ASP A 4 -3.337 2.274 -10.329 1.00 1.69 O ATOM 52 OD2 ASP A 4 -4.880 3.737 -10.834 1.00 2.77 O ATOM 0 H ASP A 4 -2.673 3.470 -8.983 1.00 0.89 H new ATOM 0 HA ASP A 4 -4.361 2.660 -6.717 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -5.720 1.807 -8.850 1.00 1.07 H new ATOM 0 HB3 ASP A 4 -5.639 3.518 -8.479 1.00 1.07 H new ATOM 57 N GLU A 5 -2.372 0.658 -7.642 1.00 0.84 N ATOM 58 CA GLU A 5 -1.904 -0.735 -7.618 1.00 0.81 C ATOM 59 C GLU A 5 -1.222 -0.991 -6.283 1.00 0.84 C ATOM 60 O GLU A 5 -1.362 -2.049 -5.708 1.00 0.85 O ATOM 61 CB GLU A 5 -0.893 -0.931 -8.754 1.00 0.71 C ATOM 62 CG GLU A 5 -0.675 -2.425 -8.995 1.00 0.65 C ATOM 63 CD GLU A 5 -1.356 -2.822 -10.306 1.00 0.90 C ATOM 64 OE1 GLU A 5 -2.571 -2.735 -10.330 1.00 1.36 O ATOM 65 OE2 GLU A 5 -0.622 -3.188 -11.209 1.00 2.91 O ATOM 0 H GLU A 5 -1.637 1.365 -7.624 1.00 0.84 H new ATOM 0 HA GLU A 5 -2.739 -1.424 -7.746 1.00 0.81 H new ATOM 0 HB2 GLU A 5 -1.257 -0.455 -9.664 1.00 0.71 H new ATOM 0 HB3 GLU A 5 0.052 -0.452 -8.500 1.00 0.71 H new ATOM 0 HG2 GLU A 5 0.391 -2.647 -9.042 1.00 0.65 H new ATOM 0 HG3 GLU A 5 -1.085 -3.004 -8.167 1.00 0.65 H new ATOM 72 N CYS A 6 -0.483 -0.011 -5.818 1.00 0.86 N ATOM 73 CA CYS A 6 0.212 -0.186 -4.518 1.00 0.91 C ATOM 74 C CYS A 6 -0.654 0.347 -3.387 1.00 0.99 C ATOM 75 O CYS A 6 -0.743 -0.257 -2.339 1.00 1.07 O ATOM 76 CB CYS A 6 1.551 0.561 -4.530 1.00 0.89 C ATOM 77 SG CYS A 6 2.620 0.264 -5.949 1.00 1.19 S ATOM 0 H CYS A 6 -0.337 0.887 -6.279 1.00 0.86 H new ATOM 0 HA CYS A 6 0.395 -1.249 -4.362 1.00 0.91 H new ATOM 0 HB2 CYS A 6 1.346 1.630 -4.474 1.00 0.89 H new ATOM 0 HB3 CYS A 6 2.100 0.294 -3.627 1.00 0.89 H new ATOM 82 N CYS A 7 -1.296 1.463 -3.626 1.00 0.98 N ATOM 83 CA CYS A 7 -2.159 2.036 -2.566 1.00 1.03 C ATOM 84 C CYS A 7 -3.318 1.089 -2.310 1.00 1.11 C ATOM 85 O CYS A 7 -3.568 0.674 -1.196 1.00 1.11 O ATOM 86 CB CYS A 7 -2.713 3.384 -3.047 1.00 1.00 C ATOM 87 SG CYS A 7 -3.135 4.600 -1.769 1.00 0.90 S ATOM 0 H CYS A 7 -1.257 1.991 -4.498 1.00 0.98 H new ATOM 0 HA CYS A 7 -1.583 2.176 -1.652 1.00 1.03 H new ATOM 0 HB2 CYS A 7 -1.978 3.834 -3.714 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.607 3.191 -3.640 1.00 1.00 H new ATOM 92 N LEU A 8 -3.998 0.773 -3.373 1.00 1.18 N ATOM 93 CA LEU A 8 -5.154 -0.140 -3.294 1.00 1.25 C ATOM 94 C LEU A 8 -4.745 -1.565 -2.847 1.00 1.22 C ATOM 95 O LEU A 8 -5.349 -2.117 -1.950 1.00 1.35 O ATOM 96 CB LEU A 8 -5.715 -0.147 -4.723 1.00 1.21 C ATOM 97 CG LEU A 8 -6.979 0.718 -4.825 1.00 1.33 C ATOM 98 CD1 LEU A 8 -6.955 1.463 -6.151 1.00 1.28 C ATOM 99 CD2 LEU A 8 -8.213 -0.183 -4.780 1.00 1.49 C ATOM 0 H LEU A 8 -3.792 1.119 -4.310 1.00 1.18 H new ATOM 0 HA LEU A 8 -5.882 0.186 -2.552 1.00 1.25 H new ATOM 0 HB2 LEU A 8 -4.960 0.225 -5.415 1.00 1.21 H new ATOM 0 HB3 LEU A 8 -5.945 -1.170 -5.021 1.00 1.21 H new ATOM 0 HG LEU A 8 -7.013 1.426 -3.997 1.00 1.33 H new ATOM 0 HD11 LEU A 8 -7.848 2.082 -6.237 1.00 1.28 H new ATOM 0 HD12 LEU A 8 -6.069 2.096 -6.197 1.00 1.28 H new ATOM 0 HD13 LEU A 8 -6.931 0.745 -6.971 1.00 1.28 H new ATOM 0 HD21 LEU A 8 -9.113 0.428 -4.852 1.00 1.49 H new ATOM 0 HD22 LEU A 8 -8.182 -0.884 -5.614 1.00 1.49 H new ATOM 0 HD23 LEU A 8 -8.225 -0.737 -3.841 1.00 1.49 H new ATOM 111 N ARG A 9 -3.734 -2.132 -3.470 1.00 1.05 N ATOM 112 CA ARG A 9 -3.288 -3.515 -3.082 1.00 1.04 C ATOM 113 C ARG A 9 -1.755 -3.608 -3.013 1.00 1.02 C ATOM 114 O ARG A 9 -1.076 -2.740 -3.496 1.00 1.01 O ATOM 115 CB ARG A 9 -3.790 -4.503 -4.154 1.00 0.93 C ATOM 116 CG ARG A 9 -4.249 -3.754 -5.408 1.00 0.87 C ATOM 117 CD ARG A 9 -4.444 -4.753 -6.559 1.00 0.82 C ATOM 118 NE ARG A 9 -4.411 -6.144 -6.018 1.00 0.54 N ATOM 119 CZ ARG A 9 -4.434 -7.155 -6.844 1.00 0.75 C ATOM 120 NH1 ARG A 9 -4.544 -6.922 -8.122 1.00 1.21 N ATOM 121 NH2 ARG A 9 -4.350 -8.365 -6.360 1.00 0.61 N ATOM 0 H ARG A 9 -3.201 -1.701 -4.225 1.00 1.05 H new ATOM 0 HA ARG A 9 -3.694 -3.751 -2.098 1.00 1.04 H new ATOM 0 HB2 ARG A 9 -2.994 -5.202 -4.413 1.00 0.93 H new ATOM 0 HB3 ARG A 9 -4.615 -5.093 -3.754 1.00 0.93 H new ATOM 0 HG2 ARG A 9 -5.182 -3.226 -5.208 1.00 0.87 H new ATOM 0 HG3 ARG A 9 -3.511 -3.002 -5.686 1.00 0.87 H new ATOM 0 HD2 ARG A 9 -5.395 -4.568 -7.059 1.00 0.82 H new ATOM 0 HD3 ARG A 9 -3.660 -4.622 -7.305 1.00 0.82 H new ATOM 0 HE ARG A 9 -4.371 -6.303 -5.011 1.00 0.54 H new ATOM 0 HH11 ARG A 9 -4.610 -5.962 -8.462 1.00 1.21 H new ATOM 0 HH12 ARG A 9 -4.564 -7.699 -8.782 1.00 1.21 H new ATOM 0 HH21 ARG A 9 -4.268 -8.507 -5.353 1.00 0.61 H new ATOM 0 HH22 ARG A 9 -4.366 -9.168 -6.989 1.00 0.61 H new ATOM 135 N PRO A 10 -1.231 -4.651 -2.381 1.00 1.06 N ATOM 136 CA PRO A 10 0.226 -4.842 -2.259 1.00 1.08 C ATOM 137 C PRO A 10 0.991 -4.398 -3.497 1.00 1.08 C ATOM 138 O PRO A 10 0.435 -4.166 -4.553 1.00 1.05 O ATOM 139 CB PRO A 10 0.381 -6.355 -2.029 1.00 1.07 C ATOM 140 CG PRO A 10 -1.019 -6.903 -1.644 1.00 1.07 C ATOM 141 CD PRO A 10 -2.010 -5.727 -1.728 1.00 1.07 C ATOM 0 HA PRO A 10 0.641 -4.236 -1.454 1.00 1.08 H new ATOM 0 HB2 PRO A 10 0.753 -6.845 -2.929 1.00 1.07 H new ATOM 0 HB3 PRO A 10 1.103 -6.552 -1.237 1.00 1.07 H new ATOM 0 HG2 PRO A 10 -1.317 -7.705 -2.319 1.00 1.07 H new ATOM 0 HG3 PRO A 10 -1.004 -7.322 -0.638 1.00 1.07 H new ATOM 0 HD2 PRO A 10 -2.894 -5.990 -2.310 1.00 1.07 H new ATOM 0 HD3 PRO A 10 -2.357 -5.426 -0.740 1.00 1.07 H new ATOM 149 N CYS A 11 2.273 -4.323 -3.320 1.00 1.14 N ATOM 150 CA CYS A 11 3.170 -3.911 -4.394 1.00 1.20 C ATOM 151 C CYS A 11 4.570 -4.306 -3.966 1.00 0.97 C ATOM 152 O CYS A 11 5.547 -3.849 -4.521 1.00 0.92 O ATOM 153 CB CYS A 11 3.106 -2.391 -4.555 1.00 1.38 C ATOM 154 SG CYS A 11 2.566 -1.746 -6.161 1.00 2.26 S ATOM 0 H CYS A 11 2.741 -4.540 -2.440 1.00 1.14 H new ATOM 0 HA CYS A 11 2.894 -4.378 -5.340 1.00 1.20 H new ATOM 0 HB2 CYS A 11 2.434 -1.999 -3.791 1.00 1.38 H new ATOM 0 HB3 CYS A 11 4.097 -1.988 -4.346 1.00 1.38 H new ATOM 159 N SER A 12 4.620 -5.123 -2.940 1.00 0.92 N ATOM 160 CA SER A 12 5.943 -5.592 -2.425 1.00 0.85 C ATOM 161 C SER A 12 6.928 -5.754 -3.581 1.00 0.86 C ATOM 162 O SER A 12 6.606 -6.387 -4.563 1.00 0.86 O ATOM 163 CB SER A 12 5.743 -6.953 -1.751 1.00 0.98 C ATOM 164 OG SER A 12 7.027 -7.560 -1.796 1.00 1.30 O ATOM 0 H SER A 12 3.806 -5.483 -2.441 1.00 0.92 H new ATOM 0 HA SER A 12 6.339 -4.864 -1.718 1.00 0.85 H new ATOM 0 HB2 SER A 12 5.392 -6.841 -0.725 1.00 0.98 H new ATOM 0 HB3 SER A 12 5.001 -7.553 -2.278 1.00 0.98 H new ATOM 0 HG SER A 12 6.985 -8.445 -1.378 1.00 1.30 H new ATOM 170 N VAL A 13 8.095 -5.174 -3.422 1.00 0.85 N ATOM 171 CA VAL A 13 9.160 -5.238 -4.466 1.00 0.85 C ATOM 172 C VAL A 13 8.907 -6.239 -5.587 1.00 0.86 C ATOM 173 O VAL A 13 8.946 -5.891 -6.742 1.00 0.87 O ATOM 174 CB VAL A 13 10.502 -5.564 -3.772 1.00 0.76 C ATOM 175 CG1 VAL A 13 10.920 -7.034 -3.954 1.00 0.62 C ATOM 176 CG2 VAL A 13 11.562 -4.693 -4.409 1.00 0.84 C ATOM 0 H VAL A 13 8.357 -4.646 -2.589 1.00 0.85 H new ATOM 0 HA VAL A 13 9.173 -4.263 -4.954 1.00 0.85 H new ATOM 0 HB VAL A 13 10.389 -5.382 -2.703 1.00 0.76 H new ATOM 0 HG11 VAL A 13 11.869 -7.208 -3.447 1.00 0.62 H new ATOM 0 HG12 VAL A 13 10.156 -7.685 -3.528 1.00 0.62 H new ATOM 0 HG13 VAL A 13 11.031 -7.252 -5.016 1.00 0.62 H new ATOM 0 HG21 VAL A 13 12.527 -4.895 -3.944 1.00 0.84 H new ATOM 0 HG22 VAL A 13 11.620 -4.912 -5.475 1.00 0.84 H new ATOM 0 HG23 VAL A 13 11.304 -3.644 -4.268 1.00 0.84 H new ATOM 186 N ASP A 14 8.637 -7.454 -5.247 1.00 0.84 N ATOM 187 CA ASP A 14 8.395 -8.449 -6.320 1.00 0.88 C ATOM 188 C ASP A 14 7.273 -8.010 -7.255 1.00 0.87 C ATOM 189 O ASP A 14 6.936 -8.708 -8.194 1.00 0.84 O ATOM 190 CB ASP A 14 8.017 -9.788 -5.681 1.00 1.01 C ATOM 191 CG ASP A 14 9.055 -10.846 -6.059 1.00 1.14 C ATOM 192 OD1 ASP A 14 10.182 -10.681 -5.625 1.00 0.93 O ATOM 193 OD2 ASP A 14 8.660 -11.762 -6.761 1.00 1.65 O ATOM 0 H ASP A 14 8.573 -7.803 -4.291 1.00 0.84 H new ATOM 0 HA ASP A 14 9.308 -8.543 -6.908 1.00 0.88 H new ATOM 0 HB2 ASP A 14 7.966 -9.684 -4.597 1.00 1.01 H new ATOM 0 HB3 ASP A 14 7.028 -10.097 -6.018 1.00 1.01 H new ATOM 198 N VAL A 15 6.726 -6.862 -6.981 1.00 0.95 N ATOM 199 CA VAL A 15 5.629 -6.333 -7.818 1.00 0.97 C ATOM 200 C VAL A 15 6.056 -5.022 -8.466 1.00 0.82 C ATOM 201 O VAL A 15 5.490 -4.604 -9.454 1.00 0.95 O ATOM 202 CB VAL A 15 4.443 -6.014 -6.915 1.00 1.07 C ATOM 203 CG1 VAL A 15 3.375 -5.330 -7.764 1.00 1.29 C ATOM 204 CG2 VAL A 15 3.881 -7.291 -6.286 1.00 1.20 C ATOM 0 H VAL A 15 6.999 -6.263 -6.202 1.00 0.95 H new ATOM 0 HA VAL A 15 5.375 -7.071 -8.579 1.00 0.97 H new ATOM 0 HB VAL A 15 4.761 -5.359 -6.104 1.00 1.07 H new ATOM 0 HG11 VAL A 15 2.513 -5.090 -7.141 1.00 1.29 H new ATOM 0 HG12 VAL A 15 3.781 -4.413 -8.190 1.00 1.29 H new ATOM 0 HG13 VAL A 15 3.067 -5.998 -8.568 1.00 1.29 H new ATOM 0 HG21 VAL A 15 3.036 -7.040 -5.646 1.00 1.20 H new ATOM 0 HG22 VAL A 15 3.551 -7.969 -7.073 1.00 1.20 H new ATOM 0 HG23 VAL A 15 4.656 -7.775 -5.691 1.00 1.20 H new ATOM 214 N LEU A 16 7.055 -4.401 -7.892 1.00 0.56 N ATOM 215 CA LEU A 16 7.538 -3.113 -8.454 1.00 0.44 C ATOM 216 C LEU A 16 8.758 -3.388 -9.275 1.00 0.47 C ATOM 217 O LEU A 16 8.990 -2.779 -10.300 1.00 0.36 O ATOM 218 CB LEU A 16 7.923 -2.179 -7.312 1.00 0.46 C ATOM 219 CG LEU A 16 6.692 -1.894 -6.472 1.00 0.41 C ATOM 220 CD1 LEU A 16 7.119 -1.597 -5.035 1.00 0.41 C ATOM 221 CD2 LEU A 16 5.984 -0.682 -7.055 1.00 0.45 C ATOM 0 H LEU A 16 7.551 -4.731 -7.064 1.00 0.56 H new ATOM 0 HA LEU A 16 6.758 -2.653 -9.061 1.00 0.44 H new ATOM 0 HB2 LEU A 16 8.700 -2.635 -6.699 1.00 0.46 H new ATOM 0 HB3 LEU A 16 8.333 -1.250 -7.707 1.00 0.46 H new ATOM 0 HG LEU A 16 6.023 -2.755 -6.475 1.00 0.41 H new ATOM 0 HD11 LEU A 16 6.237 -1.392 -4.428 1.00 0.41 H new ATOM 0 HD12 LEU A 16 7.647 -2.459 -4.627 1.00 0.41 H new ATOM 0 HD13 LEU A 16 7.778 -0.729 -5.023 1.00 0.41 H new ATOM 0 HD21 LEU A 16 5.095 -0.461 -6.464 1.00 0.45 H new ATOM 0 HD22 LEU A 16 6.656 0.176 -7.035 1.00 0.45 H new ATOM 0 HD23 LEU A 16 5.693 -0.891 -8.084 1.00 0.45 H new ATOM 233 N LEU A 17 9.526 -4.312 -8.795 1.00 0.67 N ATOM 234 CA LEU A 17 10.737 -4.666 -9.517 1.00 0.76 C ATOM 235 C LEU A 17 10.270 -5.152 -10.888 1.00 0.82 C ATOM 236 O LEU A 17 11.033 -5.260 -11.826 1.00 0.86 O ATOM 237 CB LEU A 17 11.474 -5.718 -8.644 1.00 1.07 C ATOM 238 CG LEU A 17 11.273 -7.152 -9.127 1.00 2.08 C ATOM 239 CD1 LEU A 17 11.966 -7.357 -10.474 1.00 2.78 C ATOM 240 CD2 LEU A 17 11.915 -8.107 -8.122 1.00 3.92 C ATOM 0 H LEU A 17 9.357 -4.831 -7.933 1.00 0.67 H new ATOM 0 HA LEU A 17 11.449 -3.859 -9.690 1.00 0.76 H new ATOM 0 HB2 LEU A 17 12.540 -5.491 -8.636 1.00 1.07 H new ATOM 0 HB3 LEU A 17 11.123 -5.636 -7.615 1.00 1.07 H new ATOM 0 HG LEU A 17 10.205 -7.344 -9.226 1.00 2.08 H new ATOM 0 HD11 LEU A 17 11.816 -8.384 -10.808 1.00 2.78 H new ATOM 0 HD12 LEU A 17 11.544 -6.671 -11.208 1.00 2.78 H new ATOM 0 HD13 LEU A 17 13.033 -7.163 -10.367 1.00 2.78 H new ATOM 0 HD21 LEU A 17 11.777 -9.135 -8.458 1.00 3.92 H new ATOM 0 HD22 LEU A 17 12.980 -7.891 -8.044 1.00 3.92 H new ATOM 0 HD23 LEU A 17 11.446 -7.978 -7.147 1.00 3.92 H new ATOM 252 N SER A 18 8.972 -5.348 -10.979 1.00 0.83 N ATOM 253 CA SER A 18 8.374 -5.814 -12.249 1.00 0.93 C ATOM 254 C SER A 18 8.005 -4.623 -13.138 1.00 0.72 C ATOM 255 O SER A 18 7.961 -4.748 -14.346 1.00 0.85 O ATOM 256 CB SER A 18 7.087 -6.577 -11.916 1.00 1.09 C ATOM 257 OG SER A 18 7.244 -6.932 -10.552 1.00 3.36 O ATOM 0 H SER A 18 8.309 -5.201 -10.218 1.00 0.83 H new ATOM 0 HA SER A 18 9.091 -6.445 -12.774 1.00 0.93 H new ATOM 0 HB2 SER A 18 6.204 -5.956 -12.068 1.00 1.09 H new ATOM 0 HB3 SER A 18 6.970 -7.458 -12.547 1.00 1.09 H new ATOM 0 HG SER A 18 6.828 -7.805 -10.391 1.00 3.36 H new ATOM 263 N TYR A 19 7.744 -3.487 -12.529 1.00 0.50 N ATOM 264 CA TYR A 19 7.382 -2.303 -13.348 1.00 0.43 C ATOM 265 C TYR A 19 8.591 -1.832 -14.145 1.00 0.73 C ATOM 266 O TYR A 19 8.471 -1.042 -15.060 1.00 0.86 O ATOM 267 CB TYR A 19 6.933 -1.170 -12.417 1.00 0.23 C ATOM 268 CG TYR A 19 5.442 -1.331 -12.114 1.00 0.21 C ATOM 269 CD1 TYR A 19 4.974 -2.517 -11.596 1.00 0.18 C ATOM 270 CD2 TYR A 19 4.536 -0.320 -12.393 1.00 0.36 C ATOM 271 CE1 TYR A 19 3.637 -2.701 -11.367 1.00 0.23 C ATOM 272 CE2 TYR A 19 3.192 -0.513 -12.167 1.00 0.40 C ATOM 273 CZ TYR A 19 2.731 -1.702 -11.649 1.00 0.30 C ATOM 274 OH TYR A 19 1.387 -1.886 -11.405 1.00 0.37 O ATOM 0 H TYR A 19 7.767 -3.338 -11.520 1.00 0.50 H new ATOM 0 HA TYR A 19 6.578 -2.573 -14.033 1.00 0.43 H new ATOM 0 HB2 TYR A 19 7.509 -1.193 -11.492 1.00 0.23 H new ATOM 0 HB3 TYR A 19 7.119 -0.203 -12.885 1.00 0.23 H new ATOM 0 HD1 TYR A 19 5.669 -3.311 -11.368 1.00 0.18 H new ATOM 0 HD2 TYR A 19 4.886 0.622 -12.789 1.00 0.36 H new ATOM 0 HE1 TYR A 19 3.289 -3.639 -10.961 1.00 0.23 H new ATOM 0 HE2 TYR A 19 2.492 0.276 -12.398 1.00 0.40 H new ATOM 0 HH TYR A 19 1.167 -2.838 -11.485 1.00 0.37 H new ATOM 284 N CYS A 20 9.742 -2.330 -13.775 1.00 0.89 N ATOM 285 CA CYS A 20 10.980 -1.934 -14.492 1.00 1.20 C ATOM 286 C CYS A 20 11.254 -2.878 -15.658 1.00 1.28 C ATOM 287 O CYS A 20 11.707 -3.974 -15.370 1.00 3.01 O ATOM 288 CB CYS A 20 12.157 -2.014 -13.509 1.00 1.40 C ATOM 289 SG CYS A 20 12.572 -0.518 -12.580 1.00 1.63 S ATOM 290 OXT CYS A 20 10.994 -2.454 -16.771 1.00 0.99 O ATOM 0 H CYS A 20 9.874 -2.991 -13.010 1.00 0.89 H new ATOM 0 HA CYS A 20 10.859 -0.922 -14.879 1.00 1.20 H new ATOM 0 HB2 CYS A 20 11.943 -2.807 -12.792 1.00 1.40 H new ATOM 0 HB3 CYS A 20 13.042 -2.319 -14.068 1.00 1.40 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 -0.500 -5.881 11.927 1.00 3.44 N HETATM 297 CA PCA B -2 0.439 -6.994 11.617 1.00 2.94 C HETATM 298 CB PCA B -2 0.040 -7.456 10.199 1.00 3.16 C HETATM 299 CG PCA B -2 -1.082 -6.511 9.754 1.00 3.57 C HETATM 300 CD PCA B -2 -1.291 -5.583 10.944 1.00 3.65 C HETATM 301 OE PCA B -2 -2.100 -4.676 10.943 1.00 4.02 O HETATM 302 C PCA B -2 1.889 -6.498 11.626 1.00 1.95 C HETATM 303 O PCA B -2 2.132 -5.319 11.799 1.00 1.47 O HETATM 0 H2 PCA B -2 -1.477 -6.238 11.916 1.00 3.44 H new HETATM 0 HA PCA B -2 0.380 -7.798 12.351 1.00 2.94 H new HETATM 0 HB2 PCA B -2 0.889 -7.404 9.517 1.00 3.16 H new HETATM 0 HB3 PCA B -2 -0.300 -8.492 10.206 1.00 3.16 H new HETATM 0 HG2 PCA B -2 -0.801 -5.954 8.860 1.00 3.57 H new HETATM 0 HG3 PCA B -2 -1.992 -7.060 9.514 1.00 3.57 H new ATOM 310 N GLN B -1 2.825 -7.395 11.445 1.00 3.59 N ATOM 311 CA GLN B -1 4.251 -6.960 11.449 1.00 3.16 C ATOM 312 C GLN B -1 5.104 -7.797 10.488 1.00 2.60 C ATOM 313 O GLN B -1 5.870 -8.638 10.910 1.00 2.93 O ATOM 314 CB GLN B -1 4.804 -7.136 12.869 1.00 4.13 C ATOM 315 CG GLN B -1 4.729 -8.612 13.276 1.00 4.72 C ATOM 316 CD GLN B -1 4.246 -8.715 14.723 1.00 5.70 C ATOM 317 OE1 GLN B -1 4.990 -8.480 15.656 1.00 4.96 O ATOM 318 NE2 GLN B -1 3.009 -9.057 14.954 1.00 7.71 N ATOM 0 H GLN B -1 2.667 -8.392 11.297 1.00 3.59 H new ATOM 0 HA GLN B -1 4.294 -5.920 11.125 1.00 3.16 H new ATOM 0 HB2 GLN B -1 5.836 -6.789 12.913 1.00 4.13 H new ATOM 0 HB3 GLN B -1 4.233 -6.527 13.570 1.00 4.13 H new ATOM 0 HG2 GLN B -1 4.049 -9.149 12.615 1.00 4.72 H new ATOM 0 HG3 GLN B -1 5.708 -9.079 13.174 1.00 4.72 H new ATOM 0 HE21 GLN B -1 2.381 -9.255 14.175 1.00 7.71 H new ATOM 0 HE22 GLN B -1 2.670 -9.126 15.913 1.00 7.71 H new ATOM 327 N PRO B 0 4.945 -7.553 9.208 1.00 2.02 N ATOM 328 CA PRO B 0 5.697 -8.277 8.181 1.00 2.03 C ATOM 329 C PRO B 0 7.066 -7.616 7.980 1.00 1.54 C ATOM 330 O PRO B 0 7.601 -7.009 8.887 1.00 1.27 O ATOM 331 CB PRO B 0 4.819 -8.116 6.917 1.00 2.28 C ATOM 332 CG PRO B 0 3.810 -6.976 7.203 1.00 2.09 C ATOM 333 CD PRO B 0 3.983 -6.573 8.672 1.00 1.84 C ATOM 0 HA PRO B 0 5.888 -9.321 8.431 1.00 2.03 H new ATOM 0 HB2 PRO B 0 5.434 -7.877 6.049 1.00 2.28 H new ATOM 0 HB3 PRO B 0 4.296 -9.045 6.691 1.00 2.28 H new ATOM 0 HG2 PRO B 0 3.995 -6.126 6.547 1.00 2.09 H new ATOM 0 HG3 PRO B 0 2.790 -7.309 7.013 1.00 2.09 H new ATOM 0 HD2 PRO B 0 4.360 -5.554 8.763 1.00 1.84 H new ATOM 0 HD3 PRO B 0 3.035 -6.611 9.209 1.00 1.84 H new ATOM 341 N GLN B 1 7.603 -7.745 6.805 1.00 1.95 N ATOM 342 CA GLN B 1 8.926 -7.133 6.529 1.00 2.12 C ATOM 343 C GLN B 1 8.738 -5.740 5.936 1.00 2.10 C ATOM 344 O GLN B 1 9.589 -4.883 6.073 1.00 2.28 O ATOM 345 CB GLN B 1 9.676 -8.011 5.519 1.00 2.95 C ATOM 346 CG GLN B 1 8.845 -8.150 4.241 1.00 3.88 C ATOM 347 CD GLN B 1 8.944 -9.586 3.728 1.00 4.98 C ATOM 348 OE1 GLN B 1 9.941 -9.987 3.157 1.00 5.98 O ATOM 349 NE2 GLN B 1 7.937 -10.394 3.908 1.00 5.21 N ATOM 0 H GLN B 1 7.183 -8.248 6.023 1.00 1.95 H new ATOM 0 HA GLN B 1 9.493 -7.056 7.457 1.00 2.12 H new ATOM 0 HB2 GLN B 1 10.645 -7.570 5.288 1.00 2.95 H new ATOM 0 HB3 GLN B 1 9.868 -8.994 5.949 1.00 2.95 H new ATOM 0 HG2 GLN B 1 7.804 -7.894 4.440 1.00 3.88 H new ATOM 0 HG3 GLN B 1 9.205 -7.455 3.482 1.00 3.88 H new ATOM 0 HE21 GLN B 1 7.098 -10.065 4.386 1.00 5.21 H new ATOM 0 HE22 GLN B 1 7.988 -11.355 3.571 1.00 5.21 H new ATOM 358 N ALA B 2 7.615 -5.542 5.288 1.00 2.03 N ATOM 359 CA ALA B 2 7.343 -4.216 4.679 1.00 2.04 C ATOM 360 C ALA B 2 6.134 -4.273 3.738 1.00 2.11 C ATOM 361 O ALA B 2 6.191 -4.888 2.691 1.00 2.76 O ATOM 362 CB ALA B 2 8.576 -3.785 3.880 1.00 2.65 C ATOM 0 H ALA B 2 6.883 -6.241 5.159 1.00 2.03 H new ATOM 0 HA ALA B 2 7.124 -3.504 5.475 1.00 2.04 H new ATOM 0 HB1 ALA B 2 8.393 -2.811 3.425 1.00 2.65 H new ATOM 0 HB2 ALA B 2 9.436 -3.718 4.546 1.00 2.65 H new ATOM 0 HB3 ALA B 2 8.778 -4.518 3.099 1.00 2.65 H new ATOM 368 N VAL B 3 5.064 -3.631 4.142 1.00 1.56 N ATOM 369 CA VAL B 3 3.834 -3.628 3.294 1.00 1.61 C ATOM 370 C VAL B 3 3.182 -2.254 3.245 1.00 1.37 C ATOM 371 O VAL B 3 2.503 -1.932 2.296 1.00 1.45 O ATOM 372 CB VAL B 3 2.827 -4.596 3.911 1.00 1.54 C ATOM 373 CG1 VAL B 3 2.259 -3.963 5.181 1.00 1.19 C ATOM 374 CG2 VAL B 3 1.687 -4.859 2.912 1.00 1.79 C ATOM 0 H VAL B 3 4.991 -3.112 5.017 1.00 1.56 H new ATOM 0 HA VAL B 3 4.119 -3.916 2.282 1.00 1.61 H new ATOM 0 HB VAL B 3 3.315 -5.541 4.151 1.00 1.54 H new ATOM 0 HG11 VAL B 3 1.537 -4.642 5.635 1.00 1.19 H new ATOM 0 HG12 VAL B 3 3.069 -3.771 5.885 1.00 1.19 H new ATOM 0 HG13 VAL B 3 1.766 -3.024 4.930 1.00 1.19 H new ATOM 0 HG21 VAL B 3 0.969 -5.550 3.353 1.00 1.79 H new ATOM 0 HG22 VAL B 3 1.188 -3.920 2.674 1.00 1.79 H new ATOM 0 HG23 VAL B 3 2.096 -5.294 2.000 1.00 1.79 H new ATOM 384 N HIS B 4 3.400 -1.499 4.281 1.00 1.11 N ATOM 385 CA HIS B 4 2.817 -0.122 4.362 1.00 0.85 C ATOM 386 C HIS B 4 2.799 0.536 2.991 1.00 0.86 C ATOM 387 O HIS B 4 3.708 1.240 2.590 1.00 2.63 O ATOM 388 CB HIS B 4 3.650 0.723 5.334 1.00 0.71 C ATOM 389 CG HIS B 4 4.839 -0.103 5.806 1.00 0.93 C ATOM 390 ND1 HIS B 4 4.995 -0.549 6.979 1.00 0.90 N ATOM 391 CD2 HIS B 4 5.940 -0.542 5.104 1.00 1.24 C ATOM 392 CE1 HIS B 4 6.081 -1.217 7.064 1.00 1.17 C ATOM 393 NE2 HIS B 4 6.737 -1.252 5.915 1.00 1.38 N ATOM 0 H HIS B 4 3.962 -1.774 5.086 1.00 1.11 H new ATOM 0 HA HIS B 4 1.790 -0.193 4.721 1.00 0.85 H new ATOM 0 HB2 HIS B 4 3.994 1.634 4.843 1.00 0.71 H new ATOM 0 HB3 HIS B 4 3.042 1.029 6.185 1.00 0.71 H new ATOM 0 HD1 HIS B 4 4.345 -0.397 7.750 1.00 0.90 H new ATOM 0 HD2 HIS B 4 6.132 -0.344 4.060 1.00 1.24 H new ATOM 0 HE1 HIS B 4 6.424 -1.697 7.969 1.00 1.17 H new ATOM 401 N THR B 5 1.742 0.257 2.305 1.00 1.18 N ATOM 402 CA THR B 5 1.556 0.807 0.943 1.00 1.42 C ATOM 403 C THR B 5 1.560 2.337 0.928 1.00 1.20 C ATOM 404 O THR B 5 1.110 2.974 1.858 1.00 1.51 O ATOM 405 CB THR B 5 0.200 0.321 0.435 1.00 1.78 C ATOM 406 OG1 THR B 5 -0.691 0.469 1.528 1.00 1.65 O ATOM 407 CG2 THR B 5 0.223 -1.190 0.162 1.00 1.84 C ATOM 0 H THR B 5 0.983 -0.340 2.633 1.00 1.18 H new ATOM 0 HA THR B 5 2.381 0.470 0.316 1.00 1.42 H new ATOM 0 HB THR B 5 -0.068 0.869 -0.468 1.00 1.78 H new ATOM 0 HG1 THR B 5 -1.587 0.173 1.262 1.00 1.65 H new ATOM 0 HG21 THR B 5 -0.755 -1.510 -0.199 1.00 1.84 H new ATOM 0 HG22 THR B 5 0.978 -1.412 -0.592 1.00 1.84 H new ATOM 0 HG23 THR B 5 0.462 -1.722 1.083 1.00 1.84 H new ATOM 415 N TYR B 6 2.080 2.888 -0.139 1.00 0.70 N ATOM 416 CA TYR B 6 2.138 4.364 -0.267 1.00 0.44 C ATOM 417 C TYR B 6 1.014 4.860 -1.178 1.00 0.58 C ATOM 418 O TYR B 6 -0.004 4.210 -1.304 1.00 1.09 O ATOM 419 CB TYR B 6 3.483 4.696 -0.903 1.00 0.42 C ATOM 420 CG TYR B 6 4.397 3.514 -0.626 1.00 0.53 C ATOM 421 CD1 TYR B 6 4.829 3.269 0.654 1.00 0.50 C ATOM 422 CD2 TYR B 6 4.717 2.619 -1.622 1.00 0.61 C ATOM 423 CE1 TYR B 6 5.558 2.140 0.937 1.00 0.55 C ATOM 424 CE2 TYR B 6 5.438 1.492 -1.347 1.00 0.66 C ATOM 425 CZ TYR B 6 5.876 1.239 -0.063 1.00 0.63 C ATOM 426 OH TYR B 6 6.628 0.115 0.213 1.00 0.66 O ATOM 0 H TYR B 6 2.467 2.371 -0.928 1.00 0.70 H new ATOM 0 HA TYR B 6 2.024 4.841 0.707 1.00 0.44 H new ATOM 0 HB2 TYR B 6 3.375 4.859 -1.975 1.00 0.42 H new ATOM 0 HB3 TYR B 6 3.896 5.612 -0.481 1.00 0.42 H new ATOM 0 HD1 TYR B 6 4.594 3.968 1.443 1.00 0.50 H new ATOM 0 HD2 TYR B 6 4.394 2.811 -2.634 1.00 0.61 H new ATOM 0 HE1 TYR B 6 5.886 1.954 1.949 1.00 0.55 H new ATOM 0 HE2 TYR B 6 5.667 0.795 -2.139 1.00 0.66 H new ATOM 0 HH TYR B 6 6.753 -0.405 -0.608 1.00 0.66 H new ATOM 436 N CYS B 7 1.206 5.997 -1.801 1.00 0.23 N ATOM 437 CA CYS B 7 0.133 6.517 -2.704 1.00 0.37 C ATOM 438 C CYS B 7 0.573 7.781 -3.443 1.00 0.24 C ATOM 439 O CYS B 7 0.843 8.800 -2.839 1.00 0.44 O ATOM 440 CB CYS B 7 -1.114 6.856 -1.882 1.00 0.64 C ATOM 441 SG CYS B 7 -2.709 6.392 -2.600 1.00 2.72 S ATOM 0 H CYS B 7 2.041 6.577 -1.726 1.00 0.23 H new ATOM 0 HA CYS B 7 -0.080 5.737 -3.435 1.00 0.37 H new ATOM 0 HB2 CYS B 7 -1.024 6.371 -0.910 1.00 0.64 H new ATOM 0 HB3 CYS B 7 -1.121 7.931 -1.702 1.00 0.64 H new ATOM 446 N GLY B 8 0.632 7.680 -4.745 1.00 0.37 N ATOM 447 CA GLY B 8 1.046 8.852 -5.568 1.00 0.35 C ATOM 448 C GLY B 8 2.471 9.290 -5.238 1.00 0.41 C ATOM 449 O GLY B 8 2.825 9.404 -4.084 1.00 0.45 O ATOM 0 H GLY B 8 0.411 6.836 -5.273 1.00 0.37 H new ATOM 0 HA2 GLY B 8 0.978 8.598 -6.626 1.00 0.35 H new ATOM 0 HA3 GLY B 8 0.360 9.681 -5.394 1.00 0.35 H new ATOM 453 N ARG B 9 3.241 9.522 -6.282 1.00 0.63 N ATOM 454 CA ARG B 9 4.667 9.961 -6.127 1.00 0.78 C ATOM 455 C ARG B 9 5.515 8.922 -5.404 1.00 0.61 C ATOM 456 O ARG B 9 6.526 8.493 -5.922 1.00 0.51 O ATOM 457 CB ARG B 9 4.702 11.288 -5.370 1.00 0.95 C ATOM 458 CG ARG B 9 6.140 11.645 -4.937 1.00 0.87 C ATOM 459 CD ARG B 9 6.269 11.462 -3.430 1.00 1.31 C ATOM 460 NE ARG B 9 5.234 12.296 -2.767 1.00 1.32 N ATOM 461 CZ ARG B 9 5.537 12.950 -1.684 1.00 1.60 C ATOM 462 NH1 ARG B 9 6.489 13.840 -1.732 1.00 1.83 N ATOM 463 NH2 ARG B 9 4.884 12.687 -0.586 1.00 1.74 N ATOM 0 H ARG B 9 2.933 9.423 -7.249 1.00 0.63 H new ATOM 0 HA ARG B 9 5.093 10.083 -7.123 1.00 0.78 H new ATOM 0 HB2 ARG B 9 4.302 12.081 -6.002 1.00 0.95 H new ATOM 0 HB3 ARG B 9 4.060 11.226 -4.492 1.00 0.95 H new ATOM 0 HG2 ARG B 9 6.857 11.009 -5.455 1.00 0.87 H new ATOM 0 HG3 ARG B 9 6.370 12.674 -5.211 1.00 0.87 H new ATOM 0 HD2 ARG B 9 6.140 10.413 -3.163 1.00 1.31 H new ATOM 0 HD3 ARG B 9 7.264 11.756 -3.096 1.00 1.31 H new ATOM 0 HE ARG B 9 4.294 12.355 -3.158 1.00 1.32 H new ATOM 0 HH11 ARG B 9 6.982 14.013 -2.608 1.00 1.83 H new ATOM 0 HH12 ARG B 9 6.741 14.363 -0.893 1.00 1.83 H new ATOM 0 HH21 ARG B 9 4.150 11.979 -0.586 1.00 1.74 H new ATOM 0 HH22 ARG B 9 5.107 13.189 0.273 1.00 1.74 H new ATOM 477 N HIS B 10 5.112 8.530 -4.228 1.00 0.66 N ATOM 478 CA HIS B 10 5.916 7.521 -3.503 1.00 0.56 C ATOM 479 C HIS B 10 6.109 6.286 -4.365 1.00 0.57 C ATOM 480 O HIS B 10 6.789 5.352 -3.989 1.00 0.74 O ATOM 481 CB HIS B 10 5.204 7.177 -2.203 1.00 0.50 C ATOM 482 CG HIS B 10 5.359 8.397 -1.307 1.00 0.52 C ATOM 483 ND1 HIS B 10 6.413 9.090 -1.223 1.00 0.50 N ATOM 484 CD2 HIS B 10 4.429 9.068 -0.556 1.00 0.61 C ATOM 485 CE1 HIS B 10 6.219 10.127 -0.511 1.00 0.54 C ATOM 486 NE2 HIS B 10 4.980 10.180 -0.040 1.00 0.63 N ATOM 0 H HIS B 10 4.275 8.860 -3.748 1.00 0.66 H new ATOM 0 HA HIS B 10 6.904 7.921 -3.276 1.00 0.56 H new ATOM 0 HB2 HIS B 10 4.152 6.954 -2.381 1.00 0.50 H new ATOM 0 HB3 HIS B 10 5.643 6.294 -1.739 1.00 0.50 H new ATOM 0 HD1 HIS B 10 7.300 8.850 -1.666 1.00 0.50 H new ATOM 0 HD2 HIS B 10 3.408 8.751 -0.402 1.00 0.61 H new ATOM 0 HE1 HIS B 10 6.973 10.875 -0.314 1.00 0.54 H new ATOM 494 N LEU B 11 5.482 6.313 -5.508 1.00 0.52 N ATOM 495 CA LEU B 11 5.588 5.182 -6.441 1.00 0.54 C ATOM 496 C LEU B 11 6.523 5.563 -7.565 1.00 0.64 C ATOM 497 O LEU B 11 7.215 4.724 -8.099 1.00 0.68 O ATOM 498 CB LEU B 11 4.220 4.899 -7.091 1.00 0.51 C ATOM 499 CG LEU B 11 3.138 4.530 -6.064 1.00 0.58 C ATOM 500 CD1 LEU B 11 3.721 3.741 -4.904 1.00 1.37 C ATOM 501 CD2 LEU B 11 2.476 5.795 -5.520 1.00 1.73 C ATOM 0 H LEU B 11 4.897 7.084 -5.830 1.00 0.52 H new ATOM 0 HA LEU B 11 5.942 4.311 -5.889 1.00 0.54 H new ATOM 0 HB2 LEU B 11 3.899 5.778 -7.650 1.00 0.51 H new ATOM 0 HB3 LEU B 11 4.325 4.086 -7.809 1.00 0.51 H new ATOM 0 HG LEU B 11 2.399 3.911 -6.573 1.00 0.58 H new ATOM 0 HD11 LEU B 11 2.929 3.496 -4.196 1.00 1.37 H new ATOM 0 HD12 LEU B 11 4.170 2.821 -5.279 1.00 1.37 H new ATOM 0 HD13 LEU B 11 4.483 4.339 -4.404 1.00 1.37 H new ATOM 0 HD21 LEU B 11 1.711 5.522 -4.793 1.00 1.73 H new ATOM 0 HD22 LEU B 11 3.227 6.420 -5.038 1.00 1.73 H new ATOM 0 HD23 LEU B 11 2.017 6.347 -6.340 1.00 1.73 H new ATOM 513 N ALA B 12 6.538 6.825 -7.907 1.00 0.72 N ATOM 514 CA ALA B 12 7.445 7.232 -9.011 1.00 0.83 C ATOM 515 C ALA B 12 8.895 7.293 -8.547 1.00 0.75 C ATOM 516 O ALA B 12 9.718 6.526 -9.004 1.00 1.66 O ATOM 517 CB ALA B 12 7.024 8.617 -9.514 1.00 0.96 C ATOM 0 H ALA B 12 5.980 7.567 -7.484 1.00 0.72 H new ATOM 0 HA ALA B 12 7.372 6.491 -9.807 1.00 0.83 H new ATOM 0 HB1 ALA B 12 7.684 8.926 -10.325 1.00 0.96 H new ATOM 0 HB2 ALA B 12 5.997 8.576 -9.877 1.00 0.96 H new ATOM 0 HB3 ALA B 12 7.091 9.336 -8.698 1.00 0.96 H new ATOM 523 N ARG B 13 9.197 8.193 -7.651 1.00 0.78 N ATOM 524 CA ARG B 13 10.604 8.271 -7.186 1.00 0.93 C ATOM 525 C ARG B 13 11.044 6.891 -6.724 1.00 0.74 C ATOM 526 O ARG B 13 12.193 6.516 -6.843 1.00 0.75 O ATOM 527 CB ARG B 13 10.688 9.264 -6.014 1.00 1.37 C ATOM 528 CG ARG B 13 12.109 9.278 -5.423 1.00 1.61 C ATOM 529 CD ARG B 13 13.112 9.760 -6.477 1.00 1.65 C ATOM 530 NE ARG B 13 14.367 10.171 -5.791 1.00 1.82 N ATOM 531 CZ ARG B 13 15.174 11.020 -6.370 1.00 1.95 C ATOM 532 NH1 ARG B 13 14.990 11.311 -7.628 1.00 3.33 N ATOM 533 NH2 ARG B 13 16.134 11.556 -5.665 1.00 1.62 N ATOM 0 H ARG B 13 8.548 8.859 -7.232 1.00 0.78 H new ATOM 0 HA ARG B 13 11.253 8.609 -7.994 1.00 0.93 H new ATOM 0 HB2 ARG B 13 10.420 10.264 -6.356 1.00 1.37 H new ATOM 0 HB3 ARG B 13 9.969 8.988 -5.243 1.00 1.37 H new ATOM 0 HG2 ARG B 13 12.143 9.932 -4.552 1.00 1.61 H new ATOM 0 HG3 ARG B 13 12.380 8.279 -5.082 1.00 1.61 H new ATOM 0 HD2 ARG B 13 13.317 8.965 -7.195 1.00 1.65 H new ATOM 0 HD3 ARG B 13 12.697 10.597 -7.038 1.00 1.65 H new ATOM 0 HE ARG B 13 14.596 9.791 -4.872 1.00 1.82 H new ATOM 0 HH11 ARG B 13 14.225 10.878 -8.145 1.00 3.33 H new ATOM 0 HH12 ARG B 13 15.611 11.972 -8.095 1.00 3.33 H new ATOM 0 HH21 ARG B 13 16.243 11.310 -4.681 1.00 1.62 H new ATOM 0 HH22 ARG B 13 16.775 12.221 -6.098 1.00 1.62 H new ATOM 547 N THR B 14 10.103 6.163 -6.201 1.00 0.77 N ATOM 548 CA THR B 14 10.410 4.801 -5.717 1.00 0.98 C ATOM 549 C THR B 14 10.801 3.904 -6.884 1.00 0.73 C ATOM 550 O THR B 14 11.788 3.196 -6.831 1.00 0.67 O ATOM 551 CB THR B 14 9.126 4.257 -5.093 1.00 1.37 C ATOM 552 OG1 THR B 14 9.099 4.771 -3.775 1.00 1.66 O ATOM 553 CG2 THR B 14 9.175 2.736 -4.911 1.00 1.13 C ATOM 0 H THR B 14 9.133 6.456 -6.089 1.00 0.77 H new ATOM 0 HA THR B 14 11.234 4.825 -5.004 1.00 0.98 H new ATOM 0 HB THR B 14 8.282 4.527 -5.728 1.00 1.37 H new ATOM 0 HG1 THR B 14 8.286 5.303 -3.648 1.00 1.66 H new ATOM 0 HG21 THR B 14 8.242 2.393 -4.464 1.00 1.13 H new ATOM 0 HG22 THR B 14 9.311 2.258 -5.881 1.00 1.13 H new ATOM 0 HG23 THR B 14 10.008 2.474 -4.258 1.00 1.13 H new ATOM 561 N LEU B 15 10.019 3.967 -7.925 1.00 0.72 N ATOM 562 CA LEU B 15 10.314 3.131 -9.111 1.00 0.85 C ATOM 563 C LEU B 15 11.670 3.471 -9.705 1.00 0.81 C ATOM 564 O LEU B 15 12.179 2.769 -10.557 1.00 1.39 O ATOM 565 CB LEU B 15 9.258 3.427 -10.185 1.00 0.89 C ATOM 566 CG LEU B 15 8.418 2.188 -10.458 1.00 0.31 C ATOM 567 CD1 LEU B 15 7.494 2.475 -11.642 1.00 0.10 C ATOM 568 CD2 LEU B 15 9.351 1.020 -10.813 1.00 0.95 C ATOM 0 H LEU B 15 9.193 4.560 -8.002 1.00 0.72 H new ATOM 0 HA LEU B 15 10.308 2.086 -8.802 1.00 0.85 H new ATOM 0 HB2 LEU B 15 8.616 4.245 -9.857 1.00 0.89 H new ATOM 0 HB3 LEU B 15 9.746 3.753 -11.104 1.00 0.89 H new ATOM 0 HG LEU B 15 7.827 1.931 -9.579 1.00 0.31 H new ATOM 0 HD11 LEU B 15 6.885 1.595 -11.850 1.00 0.10 H new ATOM 0 HD12 LEU B 15 6.845 3.317 -11.401 1.00 0.10 H new ATOM 0 HD13 LEU B 15 8.092 2.718 -12.520 1.00 0.10 H new ATOM 0 HD21 LEU B 15 8.758 0.127 -11.010 1.00 0.95 H new ATOM 0 HD22 LEU B 15 9.930 1.274 -11.701 1.00 0.95 H new ATOM 0 HD23 LEU B 15 10.028 0.829 -9.980 1.00 0.95 H new ATOM 580 N ALA B 16 12.220 4.539 -9.244 1.00 0.34 N ATOM 581 CA ALA B 16 13.545 4.961 -9.761 1.00 0.76 C ATOM 582 C ALA B 16 14.618 4.491 -8.843 1.00 0.70 C ATOM 583 O ALA B 16 15.749 4.415 -9.233 1.00 1.16 O ATOM 584 CB ALA B 16 13.618 6.483 -9.827 1.00 0.99 C ATOM 0 H ALA B 16 11.815 5.145 -8.530 1.00 0.34 H new ATOM 0 HA ALA B 16 13.679 4.533 -10.754 1.00 0.76 H new ATOM 0 HB1 ALA B 16 14.594 6.784 -10.208 1.00 0.99 H new ATOM 0 HB2 ALA B 16 12.839 6.856 -10.491 1.00 0.99 H new ATOM 0 HB3 ALA B 16 13.474 6.898 -8.829 1.00 0.99 H new ATOM 590 N ASP B 17 14.249 4.212 -7.633 1.00 0.28 N ATOM 591 CA ASP B 17 15.266 3.741 -6.683 1.00 0.29 C ATOM 592 C ASP B 17 15.337 2.232 -6.768 1.00 0.62 C ATOM 593 O ASP B 17 16.219 1.605 -6.217 1.00 0.95 O ATOM 594 CB ASP B 17 14.868 4.163 -5.268 1.00 0.40 C ATOM 595 CG ASP B 17 14.683 5.684 -5.230 1.00 1.68 C ATOM 596 OD1 ASP B 17 15.398 6.336 -5.974 1.00 1.35 O ATOM 597 OD2 ASP B 17 13.836 6.105 -4.461 1.00 3.27 O ATOM 0 H ASP B 17 13.299 4.290 -7.269 1.00 0.28 H new ATOM 0 HA ASP B 17 16.238 4.171 -6.922 1.00 0.29 H new ATOM 0 HB2 ASP B 17 13.945 3.665 -4.973 1.00 0.40 H new ATOM 0 HB3 ASP B 17 15.635 3.860 -4.556 1.00 0.40 H new ATOM 602 N LEU B 18 14.390 1.673 -7.473 1.00 0.51 N ATOM 603 CA LEU B 18 14.371 0.208 -7.619 1.00 0.81 C ATOM 604 C LEU B 18 15.167 -0.179 -8.845 1.00 1.01 C ATOM 605 O LEU B 18 16.003 -1.051 -8.789 1.00 1.28 O ATOM 606 CB LEU B 18 12.932 -0.219 -7.788 1.00 0.76 C ATOM 607 CG LEU B 18 12.290 -0.263 -6.407 1.00 0.78 C ATOM 608 CD1 LEU B 18 10.808 0.068 -6.550 1.00 0.77 C ATOM 609 CD2 LEU B 18 12.470 -1.669 -5.833 1.00 0.92 C ATOM 0 H LEU B 18 13.638 2.172 -7.947 1.00 0.51 H new ATOM 0 HA LEU B 18 14.809 -0.276 -6.746 1.00 0.81 H new ATOM 0 HB2 LEU B 18 12.400 0.480 -8.434 1.00 0.76 H new ATOM 0 HB3 LEU B 18 12.878 -1.198 -8.265 1.00 0.76 H new ATOM 0 HG LEU B 18 12.754 0.460 -5.736 1.00 0.78 H new ATOM 0 HD11 LEU B 18 10.333 0.041 -5.569 1.00 0.77 H new ATOM 0 HD12 LEU B 18 10.697 1.064 -6.979 1.00 0.77 H new ATOM 0 HD13 LEU B 18 10.333 -0.664 -7.204 1.00 0.77 H new ATOM 0 HD21 LEU B 18 12.016 -1.719 -4.843 1.00 0.92 H new ATOM 0 HD22 LEU B 18 11.990 -2.394 -6.490 1.00 0.92 H new ATOM 0 HD23 LEU B 18 13.533 -1.897 -5.756 1.00 0.92 H new ATOM 621 N CYS B 19 14.880 0.466 -9.943 1.00 0.96 N ATOM 622 CA CYS B 19 15.630 0.135 -11.174 1.00 1.24 C ATOM 623 C CYS B 19 17.086 0.436 -10.886 1.00 1.34 C ATOM 624 O CYS B 19 17.987 0.053 -11.604 1.00 1.59 O ATOM 625 CB CYS B 19 15.139 1.047 -12.303 1.00 1.26 C ATOM 626 SG CYS B 19 14.121 0.289 -13.594 1.00 1.40 S ATOM 0 H CYS B 19 14.171 1.194 -10.035 1.00 0.96 H new ATOM 0 HA CYS B 19 15.493 -0.906 -11.466 1.00 1.24 H new ATOM 0 HB2 CYS B 19 14.568 1.860 -11.856 1.00 1.26 H new ATOM 0 HB3 CYS B 19 16.011 1.494 -12.780 1.00 1.26 H new ATOM 631 N TRP B 20 17.252 1.135 -9.804 1.00 1.14 N ATOM 632 CA TRP B 20 18.590 1.534 -9.341 1.00 1.20 C ATOM 633 C TRP B 20 19.132 0.507 -8.348 1.00 1.42 C ATOM 634 O TRP B 20 20.313 0.222 -8.335 1.00 1.68 O ATOM 635 CB TRP B 20 18.406 2.879 -8.634 1.00 0.76 C ATOM 636 CG TRP B 20 19.657 3.734 -8.757 1.00 1.21 C ATOM 637 CD1 TRP B 20 19.818 4.716 -9.651 1.00 1.42 C ATOM 638 CD2 TRP B 20 20.738 3.612 -8.003 1.00 1.54 C ATOM 639 NE1 TRP B 20 21.052 5.166 -9.395 1.00 1.84 N ATOM 640 CE2 TRP B 20 21.697 4.529 -8.379 1.00 1.94 C ATOM 641 CE3 TRP B 20 20.974 2.745 -6.956 1.00 1.65 C ATOM 642 CZ2 TRP B 20 22.901 4.571 -7.709 1.00 2.36 C ATOM 643 CZ3 TRP B 20 22.179 2.787 -6.285 1.00 2.11 C ATOM 644 CH2 TRP B 20 23.140 3.702 -6.660 1.00 2.42 C ATOM 0 H TRP B 20 16.488 1.453 -9.208 1.00 1.14 H new ATOM 0 HA TRP B 20 19.293 1.601 -10.171 1.00 1.20 H new ATOM 0 HB2 TRP B 20 17.556 3.408 -9.065 1.00 0.76 H new ATOM 0 HB3 TRP B 20 18.177 2.712 -7.581 1.00 0.76 H new ATOM 0 HD1 TRP B 20 19.120 5.062 -10.399 1.00 1.42 H new ATOM 0 HE1 TRP B 20 21.478 5.929 -9.921 1.00 1.84 H new ATOM 0 HE3 TRP B 20 20.216 2.034 -6.662 1.00 1.65 H new ATOM 0 HZ2 TRP B 20 23.658 5.283 -8.003 1.00 2.36 H new ATOM 0 HZ3 TRP B 20 22.369 2.106 -5.469 1.00 2.11 H new ATOM 0 HH2 TRP B 20 24.082 3.740 -6.133 1.00 2.42 H new ATOM 655 N GLU B 21 18.256 -0.029 -7.526 1.00 1.40 N ATOM 656 CA GLU B 21 18.721 -1.037 -6.531 1.00 1.79 C ATOM 657 C GLU B 21 18.523 -2.452 -7.058 1.00 2.30 C ATOM 658 O GLU B 21 18.960 -3.414 -6.455 1.00 2.81 O ATOM 659 CB GLU B 21 17.897 -0.878 -5.247 1.00 1.83 C ATOM 660 CG GLU B 21 18.307 0.414 -4.530 1.00 1.51 C ATOM 661 CD GLU B 21 19.687 0.228 -3.892 1.00 1.23 C ATOM 662 OE1 GLU B 21 19.885 -0.837 -3.327 1.00 1.70 O ATOM 663 OE2 GLU B 21 20.463 1.164 -4.001 1.00 2.70 O ATOM 0 H GLU B 21 17.259 0.186 -7.504 1.00 1.40 H new ATOM 0 HA GLU B 21 19.782 -0.875 -6.340 1.00 1.79 H new ATOM 0 HB2 GLU B 21 16.834 -0.852 -5.486 1.00 1.83 H new ATOM 0 HB3 GLU B 21 18.055 -1.735 -4.593 1.00 1.83 H new ATOM 0 HG2 GLU B 21 18.330 1.243 -5.237 1.00 1.51 H new ATOM 0 HG3 GLU B 21 17.572 0.667 -3.766 1.00 1.51 H new ATOM 670 N ALA B 22 17.870 -2.552 -8.178 1.00 2.19 N ATOM 671 CA ALA B 22 17.633 -3.891 -8.761 1.00 2.69 C ATOM 672 C ALA B 22 18.902 -4.388 -9.428 1.00 3.18 C ATOM 673 O ALA B 22 19.117 -5.574 -9.569 1.00 3.88 O ATOM 674 CB ALA B 22 16.522 -3.770 -9.813 1.00 2.44 C ATOM 0 H ALA B 22 17.493 -1.768 -8.710 1.00 2.19 H new ATOM 0 HA ALA B 22 17.341 -4.593 -7.979 1.00 2.69 H new ATOM 0 HB1 ALA B 22 16.332 -4.748 -10.255 1.00 2.44 H new ATOM 0 HB2 ALA B 22 15.611 -3.402 -9.340 1.00 2.44 H new ATOM 0 HB3 ALA B 22 16.833 -3.074 -10.592 1.00 2.44 H new ATOM 680 N GLY B 23 19.731 -3.460 -9.823 1.00 2.86 N ATOM 681 CA GLY B 23 20.999 -3.859 -10.485 1.00 3.42 C ATOM 682 C GLY B 23 21.544 -2.723 -11.345 1.00 3.35 C ATOM 683 O GLY B 23 21.490 -2.789 -12.560 1.00 3.71 O ATOM 0 H GLY B 23 19.586 -2.456 -9.717 1.00 2.86 H new ATOM 0 HA2 GLY B 23 21.736 -4.136 -9.731 1.00 3.42 H new ATOM 0 HA3 GLY B 23 20.829 -4.740 -11.104 1.00 3.42 H new ATOM 687 N VAL B 24 22.028 -1.693 -10.699 1.00 2.98 N ATOM 688 CA VAL B 24 22.587 -0.541 -11.460 1.00 3.06 C ATOM 689 C VAL B 24 23.386 -1.009 -12.669 1.00 3.86 C ATOM 690 O VAL B 24 23.609 -0.265 -13.603 1.00 4.15 O ATOM 691 CB VAL B 24 23.529 0.249 -10.544 1.00 2.84 C ATOM 692 CG1 VAL B 24 23.027 1.692 -10.431 1.00 3.01 C ATOM 693 CG2 VAL B 24 23.561 -0.383 -9.147 1.00 3.24 C ATOM 0 H VAL B 24 22.059 -1.602 -9.684 1.00 2.98 H new ATOM 0 HA VAL B 24 21.755 0.075 -11.802 1.00 3.06 H new ATOM 0 HB VAL B 24 24.534 0.233 -10.966 1.00 2.84 H new ATOM 0 HG11 VAL B 24 23.693 2.259 -9.781 1.00 3.01 H new ATOM 0 HG12 VAL B 24 23.009 2.150 -11.420 1.00 3.01 H new ATOM 0 HG13 VAL B 24 22.021 1.695 -10.012 1.00 3.01 H new ATOM 0 HG21 VAL B 24 24.233 0.187 -8.505 1.00 3.24 H new ATOM 0 HG22 VAL B 24 22.558 -0.374 -8.721 1.00 3.24 H new ATOM 0 HG23 VAL B 24 23.915 -1.411 -9.221 1.00 3.24 H new ATOM 703 N ASP B 25 23.795 -2.237 -12.619 1.00 4.30 N ATOM 704 CA ASP B 25 24.584 -2.804 -13.740 1.00 5.09 C ATOM 705 C ASP B 25 23.659 -3.377 -14.809 1.00 6.01 C ATOM 706 O ASP B 25 22.584 -3.807 -14.421 1.00 7.35 O ATOM 707 CB ASP B 25 25.464 -3.935 -13.186 1.00 5.53 C ATOM 708 CG ASP B 25 26.091 -4.709 -14.346 1.00 4.69 C ATOM 709 OD1 ASP B 25 26.789 -4.064 -15.112 1.00 4.51 O ATOM 710 OD2 ASP B 25 25.838 -5.901 -14.403 1.00 4.71 O ATOM 711 OXT ASP B 25 24.076 -3.352 -15.953 1.00 6.01 O ATOM 0 H ASP B 25 23.617 -2.878 -11.846 1.00 4.30 H new ATOM 0 HA ASP B 25 25.193 -2.018 -14.187 1.00 5.09 H new ATOM 0 HB2 ASP B 25 26.244 -3.523 -12.546 1.00 5.53 H new ATOM 0 HB3 ASP B 25 24.867 -4.606 -12.568 1.00 5.53 H new TER 716 ASP B 25