USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 419 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 Single : A 1 TYR N :NH3+ 173:sc=-0.00207 (180deg=-0.0472) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.23) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.101 USER MOD Single : A 28 ASN : amide:sc= 0.0972 K(o=0.097,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -104:sc= 0.277 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 44 THR OG1 : rot -42:sc= 1.3 USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0386 USER MOD Single : A 51 SER OG : rot 88:sc= 0.883 USER MOD Single : A 52 TYR OH : rot -140:sc= 0.694 USER MOD Single : A 57 ASN : amide:sc= 0.733 K(o=0.73,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.279 4.428 11.238 1.00 10.29 N ATOM 2 CA TYR A 1 -4.730 5.818 11.456 1.00 9.00 C ATOM 3 C TYR A 1 -5.523 6.356 10.251 1.00 7.05 C ATOM 4 O TYR A 1 -5.459 7.529 9.894 1.00 5.88 O ATOM 5 CB TYR A 1 -3.601 6.725 12.016 1.00 9.38 C ATOM 6 CG TYR A 1 -2.964 7.781 11.120 1.00 8.53 C ATOM 7 CD1 TYR A 1 -3.545 9.062 11.042 1.00 8.48 C ATOM 8 CD2 TYR A 1 -1.725 7.555 10.492 1.00 8.23 C ATOM 9 CE1 TYR A 1 -3.014 10.028 10.178 1.00 8.07 C ATOM 10 CE2 TYR A 1 -1.119 8.587 9.748 1.00 7.85 C ATOM 11 CZ TYR A 1 -1.762 9.825 9.593 1.00 7.78 C ATOM 12 OH TYR A 1 -1.188 10.838 8.886 1.00 7.81 O ATOM 0 H1 TYR A 1 -3.651 4.141 12.015 1.00 10.29 H new ATOM 0 H2 TYR A 1 -5.104 3.796 11.209 1.00 10.29 H new ATOM 0 H3 TYR A 1 -3.764 4.367 10.336 1.00 10.29 H new ATOM 0 HA TYR A 1 -5.463 5.828 12.263 1.00 9.00 H new ATOM 0 HB2 TYR A 1 -4.000 7.238 12.891 1.00 9.38 H new ATOM 0 HB3 TYR A 1 -2.802 6.071 12.367 1.00 9.38 H new ATOM 0 HD1 TYR A 1 -4.404 9.300 11.651 1.00 8.48 H new ATOM 0 HD2 TYR A 1 -1.240 6.594 10.580 1.00 8.23 H new ATOM 0 HE1 TYR A 1 -3.571 10.928 9.965 1.00 8.07 H new ATOM 0 HE2 TYR A 1 -0.153 8.424 9.294 1.00 7.85 H new ATOM 0 HH TYR A 1 -0.319 10.545 8.541 1.00 7.81 H new ATOM 22 N ASN A 2 -6.265 5.495 9.563 1.00 7.10 N ATOM 23 CA ASN A 2 -6.964 5.783 8.311 1.00 5.91 C ATOM 24 C ASN A 2 -5.991 5.866 7.147 1.00 4.63 C ATOM 25 O ASN A 2 -6.192 5.232 6.121 1.00 4.53 O ATOM 26 CB ASN A 2 -7.805 7.064 8.358 1.00 5.78 C ATOM 27 CG ASN A 2 -8.901 6.985 7.306 1.00 6.47 C ATOM 28 OD1 ASN A 2 -8.638 7.160 6.120 1.00 6.49 O ATOM 29 ND2 ASN A 2 -10.122 6.698 7.738 1.00 7.77 N ATOM 0 H ASN A 2 -6.403 4.534 9.875 1.00 7.10 H new ATOM 0 HA ASN A 2 -7.650 4.948 8.166 1.00 5.91 H new ATOM 0 HB2 ASN A 2 -8.244 7.189 9.348 1.00 5.78 H new ATOM 0 HB3 ASN A 2 -7.174 7.934 8.177 1.00 5.78 H new ATOM 0 HD21 ASN A 2 -10.891 6.614 7.074 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -10.291 6.561 8.734 1.00 7.77 H new ATOM 36 N ARG A 3 -4.947 6.681 7.301 1.00 4.13 N ATOM 37 CA ARG A 3 -4.040 7.045 6.238 1.00 3.28 C ATOM 38 C ARG A 3 -3.251 5.831 5.762 1.00 3.04 C ATOM 39 O ARG A 3 -2.248 5.448 6.368 1.00 3.34 O ATOM 40 CB ARG A 3 -3.194 8.248 6.677 1.00 3.79 C ATOM 41 CG ARG A 3 -3.190 9.260 5.530 1.00 3.70 C ATOM 42 CD ARG A 3 -2.715 10.637 5.974 1.00 4.60 C ATOM 43 NE ARG A 3 -2.889 11.588 4.861 1.00 5.08 N ATOM 44 CZ ARG A 3 -3.110 12.902 4.986 1.00 6.07 C ATOM 45 NH1 ARG A 3 -3.463 13.407 6.171 1.00 6.63 N ATOM 46 NH2 ARG A 3 -2.961 13.714 3.942 1.00 7.05 N ATOM 0 H ARG A 3 -4.712 7.112 8.195 1.00 4.13 H new ATOM 0 HA ARG A 3 -4.588 7.374 5.355 1.00 3.28 H new ATOM 0 HB2 ARG A 3 -3.607 8.696 7.581 1.00 3.79 H new ATOM 0 HB3 ARG A 3 -2.177 7.934 6.913 1.00 3.79 H new ATOM 0 HG2 ARG A 3 -2.545 8.896 4.730 1.00 3.70 H new ATOM 0 HG3 ARG A 3 -4.195 9.341 5.117 1.00 3.70 H new ATOM 0 HD2 ARG A 3 -3.282 10.968 6.844 1.00 4.60 H new ATOM 0 HD3 ARG A 3 -1.668 10.595 6.273 1.00 4.60 H new ATOM 0 HE ARG A 3 -2.836 11.212 3.914 1.00 5.08 H new ATOM 0 HH11 ARG A 3 -3.564 12.792 6.978 1.00 6.63 H new ATOM 0 HH12 ARG A 3 -3.632 14.408 6.269 1.00 6.63 H new ATOM 0 HH21 ARG A 3 -2.676 13.336 3.038 1.00 7.05 H new ATOM 0 HH22 ARG A 3 -3.131 14.714 4.046 1.00 7.05 H new ATOM 60 N LEU A 4 -3.753 5.224 4.692 1.00 2.77 N ATOM 61 CA LEU A 4 -3.221 4.056 4.020 1.00 2.62 C ATOM 62 C LEU A 4 -2.840 4.408 2.585 1.00 2.09 C ATOM 63 O LEU A 4 -2.977 3.578 1.693 1.00 2.46 O ATOM 64 CB LEU A 4 -4.296 2.964 4.030 1.00 3.13 C ATOM 65 CG LEU A 4 -4.538 2.388 5.429 1.00 3.86 C ATOM 66 CD1 LEU A 4 -5.814 1.553 5.396 1.00 4.11 C ATOM 67 CD2 LEU A 4 -3.399 1.470 5.874 1.00 4.11 C ATOM 0 H LEU A 4 -4.604 5.564 4.244 1.00 2.77 H new ATOM 0 HA LEU A 4 -2.327 3.702 4.533 1.00 2.62 H new ATOM 0 HB2 LEU A 4 -5.229 3.374 3.644 1.00 3.13 H new ATOM 0 HB3 LEU A 4 -3.998 2.160 3.357 1.00 3.13 H new ATOM 0 HG LEU A 4 -4.610 3.223 6.126 1.00 3.86 H new ATOM 0 HD11 LEU A 4 -6.001 1.135 6.385 1.00 4.11 H new ATOM 0 HD12 LEU A 4 -6.654 2.183 5.104 1.00 4.11 H new ATOM 0 HD13 LEU A 4 -5.700 0.743 4.676 1.00 4.11 H new ATOM 0 HD21 LEU A 4 -3.611 1.084 6.871 1.00 4.11 H new ATOM 0 HD22 LEU A 4 -3.307 0.639 5.175 1.00 4.11 H new ATOM 0 HD23 LEU A 4 -2.465 2.032 5.894 1.00 4.11 H new ATOM 79 N CYS A 5 -2.376 5.637 2.344 1.00 1.98 N ATOM 80 CA CYS A 5 -1.656 5.958 1.119 1.00 1.64 C ATOM 81 C CYS A 5 -0.212 6.324 1.429 1.00 1.29 C ATOM 82 O CYS A 5 0.528 6.718 0.539 1.00 0.86 O ATOM 83 CB CYS A 5 -2.302 7.130 0.381 1.00 1.75 C ATOM 84 SG CYS A 5 -1.963 7.022 -1.391 1.00 2.16 S ATOM 0 H CYS A 5 -2.489 6.423 2.984 1.00 1.98 H new ATOM 0 HA CYS A 5 -1.692 5.071 0.486 1.00 1.64 H new ATOM 0 HB2 CYS A 5 -3.378 7.127 0.553 1.00 1.75 H new ATOM 0 HB3 CYS A 5 -1.919 8.072 0.774 1.00 1.75 H new ATOM 89 N ILE A 6 0.186 6.309 2.698 1.00 1.95 N ATOM 90 CA ILE A 6 1.387 6.974 3.171 1.00 1.68 C ATOM 91 C ILE A 6 2.166 5.961 3.997 1.00 1.93 C ATOM 92 O ILE A 6 1.645 5.494 5.003 1.00 2.44 O ATOM 93 CB ILE A 6 0.948 8.208 3.980 1.00 1.92 C ATOM 94 CG1 ILE A 6 -0.007 9.040 3.103 1.00 2.13 C ATOM 95 CG2 ILE A 6 2.180 8.999 4.446 1.00 1.95 C ATOM 96 CD1 ILE A 6 -0.117 10.506 3.506 1.00 2.29 C ATOM 0 H ILE A 6 -0.328 5.826 3.435 1.00 1.95 H new ATOM 0 HA ILE A 6 2.036 7.322 2.368 1.00 1.68 H new ATOM 0 HB ILE A 6 0.414 7.918 4.885 1.00 1.92 H new ATOM 0 HG12 ILE A 6 0.329 8.985 2.068 1.00 2.13 H new ATOM 0 HG13 ILE A 6 -0.999 8.590 3.140 1.00 2.13 H new ATOM 0 HG21 ILE A 6 1.859 9.870 5.017 1.00 1.95 H new ATOM 0 HG22 ILE A 6 2.804 8.363 5.074 1.00 1.95 H new ATOM 0 HG23 ILE A 6 2.752 9.326 3.578 1.00 1.95 H new ATOM 0 HD11 ILE A 6 -0.809 11.016 2.836 1.00 2.29 H new ATOM 0 HD12 ILE A 6 -0.485 10.575 4.530 1.00 2.29 H new ATOM 0 HD13 ILE A 6 0.864 10.976 3.441 1.00 2.29 H new ATOM 108 N LYS A 7 3.364 5.559 3.558 1.00 1.93 N ATOM 109 CA LYS A 7 4.157 4.555 4.260 1.00 2.32 C ATOM 110 C LYS A 7 4.784 4.957 5.603 1.00 2.29 C ATOM 111 O LYS A 7 4.636 4.242 6.595 1.00 2.43 O ATOM 112 CB LYS A 7 5.035 3.730 3.305 1.00 2.73 C ATOM 113 CG LYS A 7 5.673 2.501 3.981 1.00 3.22 C ATOM 114 CD LYS A 7 7.026 2.817 4.646 1.00 4.12 C ATOM 115 CE LYS A 7 7.803 1.522 4.926 1.00 4.09 C ATOM 116 NZ LYS A 7 9.007 1.744 5.754 1.00 5.27 N ATOM 0 H LYS A 7 3.805 5.920 2.712 1.00 1.93 H new ATOM 0 HA LYS A 7 3.417 3.854 4.646 1.00 2.32 H new ATOM 0 HB2 LYS A 7 4.431 3.400 2.460 1.00 2.73 H new ATOM 0 HB3 LYS A 7 5.823 4.367 2.904 1.00 2.73 H new ATOM 0 HG2 LYS A 7 4.987 2.109 4.732 1.00 3.22 H new ATOM 0 HG3 LYS A 7 5.814 1.716 3.238 1.00 3.22 H new ATOM 0 HD2 LYS A 7 7.613 3.468 3.998 1.00 4.12 H new ATOM 0 HD3 LYS A 7 6.862 3.359 5.578 1.00 4.12 H new ATOM 0 HE2 LYS A 7 7.147 0.812 5.430 1.00 4.09 H new ATOM 0 HE3 LYS A 7 8.097 1.068 3.980 1.00 4.09 H new ATOM 0 HZ1 LYS A 7 9.492 0.838 5.911 1.00 5.27 H new ATOM 0 HZ2 LYS A 7 9.649 2.400 5.264 1.00 5.27 H new ATOM 0 HZ3 LYS A 7 8.728 2.151 6.670 1.00 5.27 H new ATOM 130 N PRO A 8 5.525 6.059 5.646 1.00 3.24 N ATOM 131 CA PRO A 8 6.318 6.483 6.778 1.00 3.64 C ATOM 132 C PRO A 8 5.398 7.074 7.847 1.00 3.15 C ATOM 133 O PRO A 8 5.311 8.287 8.024 1.00 4.15 O ATOM 134 CB PRO A 8 7.331 7.469 6.194 1.00 5.45 C ATOM 135 CG PRO A 8 6.667 8.008 4.924 1.00 6.02 C ATOM 136 CD PRO A 8 5.688 6.908 4.508 1.00 4.68 C ATOM 0 HA PRO A 8 6.850 5.678 7.286 1.00 3.64 H new ATOM 0 HB2 PRO A 8 7.551 8.273 6.897 1.00 5.45 H new ATOM 0 HB3 PRO A 8 8.277 6.976 5.967 1.00 5.45 H new ATOM 0 HG2 PRO A 8 6.150 8.948 5.115 1.00 6.02 H new ATOM 0 HG3 PRO A 8 7.402 8.201 4.143 1.00 6.02 H new ATOM 0 HD2 PRO A 8 4.733 7.334 4.202 1.00 4.68 H new ATOM 0 HD3 PRO A 8 6.074 6.347 3.657 1.00 4.68 H new ATOM 144 N ARG A 9 4.696 6.191 8.548 1.00 2.70 N ATOM 145 CA ARG A 9 3.724 6.484 9.589 1.00 3.74 C ATOM 146 C ARG A 9 3.451 5.240 10.431 1.00 3.63 C ATOM 147 O ARG A 9 2.332 5.046 10.905 1.00 4.82 O ATOM 148 CB ARG A 9 2.452 7.071 8.978 1.00 4.90 C ATOM 149 CG ARG A 9 1.910 6.296 7.772 1.00 5.92 C ATOM 150 CD ARG A 9 0.568 5.619 8.024 1.00 7.12 C ATOM 151 NE ARG A 9 0.679 4.392 8.827 1.00 7.42 N ATOM 152 CZ ARG A 9 -0.294 3.480 8.953 1.00 8.85 C ATOM 153 NH1 ARG A 9 -1.487 3.696 8.383 1.00 10.03 N ATOM 154 NH2 ARG A 9 -0.068 2.372 9.647 1.00 9.46 N ATOM 0 H ARG A 9 4.799 5.188 8.393 1.00 2.70 H new ATOM 0 HA ARG A 9 4.133 7.238 10.262 1.00 3.74 H new ATOM 0 HB2 ARG A 9 1.680 7.110 9.746 1.00 4.90 H new ATOM 0 HB3 ARG A 9 2.651 8.099 8.674 1.00 4.90 H new ATOM 0 HG2 ARG A 9 1.808 6.980 6.929 1.00 5.92 H new ATOM 0 HG3 ARG A 9 2.639 5.539 7.482 1.00 5.92 H new ATOM 0 HD2 ARG A 9 -0.095 6.319 8.532 1.00 7.12 H new ATOM 0 HD3 ARG A 9 0.105 5.378 7.067 1.00 7.12 H new ATOM 0 HE ARG A 9 1.555 4.224 9.321 1.00 7.42 H new ATOM 0 HH11 ARG A 9 -1.652 4.553 7.855 1.00 10.03 H new ATOM 0 HH12 ARG A 9 -2.230 3.004 8.477 1.00 10.03 H new ATOM 0 HH21 ARG A 9 0.842 2.219 10.081 1.00 9.46 H new ATOM 0 HH22 ARG A 9 -0.805 1.674 9.747 1.00 9.46 H new ATOM 168 N ASP A 10 4.460 4.382 10.561 1.00 2.85 N ATOM 169 CA ASP A 10 4.410 3.062 11.174 1.00 3.13 C ATOM 170 C ASP A 10 3.854 2.075 10.156 1.00 3.22 C ATOM 171 O ASP A 10 2.641 2.017 9.957 1.00 4.75 O ATOM 172 CB ASP A 10 3.683 3.001 12.522 1.00 4.04 C ATOM 173 CG ASP A 10 3.843 1.633 13.135 1.00 4.78 C ATOM 174 OD1 ASP A 10 5.000 1.208 13.338 1.00 4.94 O ATOM 175 OD2 ASP A 10 2.816 0.997 13.427 1.00 5.99 O ATOM 0 H ASP A 10 5.394 4.607 10.218 1.00 2.85 H new ATOM 0 HA ASP A 10 5.430 2.785 11.440 1.00 3.13 H new ATOM 0 HB2 ASP A 10 4.084 3.759 13.195 1.00 4.04 H new ATOM 0 HB3 ASP A 10 2.625 3.225 12.384 1.00 4.04 H new ATOM 180 N TRP A 11 4.764 1.408 9.452 1.00 2.13 N ATOM 181 CA TRP A 11 4.545 0.328 8.505 1.00 1.88 C ATOM 182 C TRP A 11 5.927 -0.248 8.225 1.00 1.89 C ATOM 183 O TRP A 11 6.875 0.521 8.063 1.00 2.53 O ATOM 184 CB TRP A 11 3.783 0.826 7.274 1.00 1.78 C ATOM 185 CG TRP A 11 3.574 -0.154 6.169 1.00 1.37 C ATOM 186 CD1 TRP A 11 4.493 -0.938 5.576 1.00 1.24 C ATOM 187 CD2 TRP A 11 2.326 -0.473 5.522 1.00 1.25 C ATOM 188 NE1 TRP A 11 3.893 -1.734 4.625 1.00 1.08 N ATOM 189 CE2 TRP A 11 2.548 -1.481 4.548 1.00 0.98 C ATOM 190 CE3 TRP A 11 1.027 0.018 5.667 1.00 1.52 C ATOM 191 CZ2 TRP A 11 1.519 -1.978 3.749 1.00 0.93 C ATOM 192 CZ3 TRP A 11 -0.045 -0.593 4.989 1.00 1.40 C ATOM 193 CH2 TRP A 11 0.210 -1.512 3.962 1.00 1.08 C ATOM 0 H TRP A 11 5.756 1.631 9.539 1.00 2.13 H new ATOM 0 HA TRP A 11 3.902 -0.464 8.890 1.00 1.88 H new ATOM 0 HB2 TRP A 11 2.806 1.183 7.601 1.00 1.78 H new ATOM 0 HB3 TRP A 11 4.317 1.686 6.869 1.00 1.78 H new ATOM 0 HD1 TRP A 11 5.547 -0.943 5.811 1.00 1.24 H new ATOM 0 HE1 TRP A 11 4.385 -2.421 4.054 1.00 1.08 H new ATOM 0 HE3 TRP A 11 0.843 0.871 6.303 1.00 1.52 H new ATOM 0 HZ2 TRP A 11 1.724 -2.708 2.980 1.00 0.93 H new ATOM 0 HZ3 TRP A 11 -1.063 -0.354 5.260 1.00 1.40 H new ATOM 0 HH2 TRP A 11 -0.597 -1.861 3.336 1.00 1.08 H new ATOM 204 N ILE A 12 6.061 -1.575 8.196 1.00 1.81 N ATOM 205 CA ILE A 12 7.327 -2.276 8.049 1.00 1.86 C ATOM 206 C ILE A 12 7.167 -3.377 6.987 1.00 1.84 C ATOM 207 O ILE A 12 6.941 -4.556 7.271 1.00 2.41 O ATOM 208 CB ILE A 12 7.806 -2.744 9.430 1.00 2.10 C ATOM 209 CG1 ILE A 12 7.814 -1.543 10.398 1.00 2.85 C ATOM 210 CG2 ILE A 12 9.202 -3.355 9.286 1.00 1.98 C ATOM 211 CD1 ILE A 12 8.471 -1.838 11.742 1.00 3.42 C ATOM 0 H ILE A 12 5.264 -2.206 8.277 1.00 1.81 H new ATOM 0 HA ILE A 12 8.122 -1.629 7.677 1.00 1.86 H new ATOM 0 HB ILE A 12 7.136 -3.502 9.836 1.00 2.10 H new ATOM 0 HG12 ILE A 12 8.335 -0.711 9.925 1.00 2.85 H new ATOM 0 HG13 ILE A 12 6.787 -1.220 10.570 1.00 2.85 H new ATOM 0 HG21 ILE A 12 9.554 -3.692 10.261 1.00 1.98 H new ATOM 0 HG22 ILE A 12 9.159 -4.203 8.603 1.00 1.98 H new ATOM 0 HG23 ILE A 12 9.888 -2.606 8.891 1.00 1.98 H new ATOM 0 HD11 ILE A 12 8.438 -0.946 12.367 1.00 3.42 H new ATOM 0 HD12 ILE A 12 7.937 -2.648 12.238 1.00 3.42 H new ATOM 0 HD13 ILE A 12 9.509 -2.131 11.583 1.00 3.42 H new ATOM 223 N ASP A 13 7.270 -2.927 5.740 1.00 1.52 N ATOM 224 CA ASP A 13 7.029 -3.591 4.465 1.00 1.67 C ATOM 225 C ASP A 13 8.120 -4.598 4.071 1.00 1.53 C ATOM 226 O ASP A 13 8.578 -4.596 2.930 1.00 1.89 O ATOM 227 CB ASP A 13 6.958 -2.487 3.389 1.00 2.25 C ATOM 228 CG ASP A 13 8.258 -1.720 3.251 1.00 3.08 C ATOM 229 OD1 ASP A 13 8.821 -1.308 4.288 1.00 4.34 O ATOM 230 OD2 ASP A 13 8.682 -1.474 2.108 1.00 3.51 O ATOM 0 H ASP A 13 7.563 -1.963 5.582 1.00 1.52 H new ATOM 0 HA ASP A 13 6.106 -4.164 4.553 1.00 1.67 H new ATOM 0 HB2 ASP A 13 6.703 -2.937 2.429 1.00 2.25 H new ATOM 0 HB3 ASP A 13 6.156 -1.793 3.639 1.00 2.25 H new ATOM 235 N GLU A 14 8.556 -5.471 4.979 1.00 1.42 N ATOM 236 CA GLU A 14 9.567 -6.467 4.624 1.00 1.53 C ATOM 237 C GLU A 14 9.010 -7.678 3.868 1.00 1.22 C ATOM 238 O GLU A 14 9.774 -8.428 3.254 1.00 1.56 O ATOM 239 CB GLU A 14 10.337 -6.917 5.866 1.00 1.90 C ATOM 240 CG GLU A 14 11.272 -5.808 6.365 1.00 2.62 C ATOM 241 CD GLU A 14 12.642 -6.386 6.621 1.00 3.37 C ATOM 242 OE1 GLU A 14 13.428 -6.486 5.655 1.00 3.91 O ATOM 243 OE2 GLU A 14 12.917 -6.760 7.777 1.00 4.31 O ATOM 0 H GLU A 14 8.234 -5.510 5.946 1.00 1.42 H new ATOM 0 HA GLU A 14 10.246 -5.969 3.932 1.00 1.53 H new ATOM 0 HB2 GLU A 14 9.635 -7.188 6.655 1.00 1.90 H new ATOM 0 HB3 GLU A 14 10.917 -7.810 5.635 1.00 1.90 H new ATOM 0 HG2 GLU A 14 11.334 -5.009 5.626 1.00 2.62 H new ATOM 0 HG3 GLU A 14 10.875 -5.366 7.279 1.00 2.62 H new ATOM 250 N CYS A 15 7.710 -7.926 3.963 1.00 0.95 N ATOM 251 CA CYS A 15 7.132 -9.158 3.451 1.00 0.76 C ATOM 252 C CYS A 15 6.981 -9.075 1.939 1.00 0.85 C ATOM 253 O CYS A 15 7.131 -7.998 1.362 1.00 1.06 O ATOM 254 CB CYS A 15 5.821 -9.476 4.171 1.00 0.78 C ATOM 255 SG CYS A 15 6.081 -10.004 5.880 1.00 1.87 S ATOM 0 H CYS A 15 7.037 -7.289 4.390 1.00 0.95 H new ATOM 0 HA CYS A 15 7.804 -9.992 3.656 1.00 0.76 H new ATOM 0 HB2 CYS A 15 5.181 -8.594 4.160 1.00 0.78 H new ATOM 0 HB3 CYS A 15 5.293 -10.260 3.628 1.00 0.78 H new ATOM 260 N ASP A 16 6.730 -10.220 1.300 1.00 0.93 N ATOM 261 CA ASP A 16 6.621 -10.334 -0.148 1.00 1.10 C ATOM 262 C ASP A 16 5.278 -10.958 -0.519 1.00 1.00 C ATOM 263 O ASP A 16 4.465 -11.271 0.353 1.00 0.91 O ATOM 264 CB ASP A 16 7.790 -11.161 -0.694 1.00 1.49 C ATOM 265 CG ASP A 16 8.009 -11.035 -2.186 1.00 2.08 C ATOM 266 OD1 ASP A 16 7.376 -10.167 -2.823 1.00 3.30 O ATOM 267 OD2 ASP A 16 8.836 -11.805 -2.711 1.00 2.88 O ATOM 0 H ASP A 16 6.595 -11.106 1.787 1.00 0.93 H new ATOM 0 HA ASP A 16 6.669 -9.342 -0.598 1.00 1.10 H new ATOM 0 HB2 ASP A 16 8.702 -10.860 -0.180 1.00 1.49 H new ATOM 0 HB3 ASP A 16 7.620 -12.210 -0.453 1.00 1.49 H new ATOM 272 N SER A 17 5.058 -11.172 -1.810 1.00 1.21 N ATOM 273 CA SER A 17 3.917 -11.909 -2.326 1.00 1.32 C ATOM 274 C SER A 17 3.923 -13.317 -1.723 1.00 1.48 C ATOM 275 O SER A 17 4.981 -13.836 -1.364 1.00 1.60 O ATOM 276 CB SER A 17 3.979 -11.970 -3.855 1.00 1.61 C ATOM 277 OG SER A 17 4.964 -12.868 -4.341 1.00 2.39 O ATOM 0 H SER A 17 5.682 -10.830 -2.541 1.00 1.21 H new ATOM 0 HA SER A 17 2.992 -11.405 -2.048 1.00 1.32 H new ATOM 0 HB2 SER A 17 3.004 -12.268 -4.240 1.00 1.61 H new ATOM 0 HB3 SER A 17 4.183 -10.972 -4.244 1.00 1.61 H new ATOM 0 HG SER A 17 4.955 -12.865 -5.321 1.00 2.39 H new ATOM 283 N ASN A 18 2.754 -13.941 -1.590 1.00 1.73 N ATOM 284 CA ASN A 18 2.544 -15.284 -1.046 1.00 2.04 C ATOM 285 C ASN A 18 2.656 -15.297 0.480 1.00 1.68 C ATOM 286 O ASN A 18 1.880 -15.990 1.148 1.00 1.74 O ATOM 287 CB ASN A 18 3.418 -16.357 -1.731 1.00 2.48 C ATOM 288 CG ASN A 18 4.391 -17.069 -0.788 1.00 3.45 C ATOM 289 OD1 ASN A 18 5.525 -16.643 -0.613 1.00 4.89 O ATOM 290 ND2 ASN A 18 3.984 -18.183 -0.201 1.00 3.61 N ATOM 0 H ASN A 18 1.879 -13.500 -1.874 1.00 1.73 H new ATOM 0 HA ASN A 18 1.518 -15.564 -1.285 1.00 2.04 H new ATOM 0 HB2 ASN A 18 2.767 -17.100 -2.192 1.00 2.48 H new ATOM 0 HB3 ASN A 18 3.986 -15.888 -2.535 1.00 2.48 H new ATOM 0 HD21 ASN A 18 4.619 -18.700 0.408 1.00 3.61 H new ATOM 0 HD22 ASN A 18 3.036 -18.525 -0.357 1.00 3.61 H new ATOM 297 N GLU A 19 3.593 -14.522 1.022 1.00 1.61 N ATOM 298 CA GLU A 19 3.816 -14.352 2.447 1.00 1.38 C ATOM 299 C GLU A 19 2.542 -13.809 3.106 1.00 1.65 C ATOM 300 O GLU A 19 1.617 -13.390 2.409 1.00 2.86 O ATOM 301 CB GLU A 19 5.038 -13.435 2.646 1.00 1.35 C ATOM 302 CG GLU A 19 5.827 -13.657 3.946 1.00 1.75 C ATOM 303 CD GLU A 19 6.677 -14.915 3.924 1.00 2.45 C ATOM 304 OE1 GLU A 19 6.152 -16.001 3.608 1.00 3.07 O ATOM 305 OE2 GLU A 19 7.869 -14.808 4.280 1.00 3.46 O ATOM 0 H GLU A 19 4.241 -13.976 0.454 1.00 1.61 H new ATOM 0 HA GLU A 19 4.035 -15.304 2.930 1.00 1.38 H new ATOM 0 HB2 GLU A 19 5.715 -13.573 1.803 1.00 1.35 H new ATOM 0 HB3 GLU A 19 4.701 -12.399 2.618 1.00 1.35 H new ATOM 0 HG2 GLU A 19 6.470 -12.795 4.124 1.00 1.75 H new ATOM 0 HG3 GLU A 19 5.129 -13.713 4.782 1.00 1.75 H new ATOM 312 N GLY A 20 2.479 -13.845 4.436 1.00 1.65 N ATOM 313 CA GLY A 20 1.290 -13.522 5.211 1.00 2.17 C ATOM 314 C GLY A 20 0.919 -12.047 5.135 1.00 1.77 C ATOM 315 O GLY A 20 1.008 -11.323 6.121 1.00 2.85 O ATOM 0 H GLY A 20 3.276 -14.107 5.016 1.00 1.65 H new ATOM 0 HA2 GLY A 20 0.454 -14.121 4.851 1.00 2.17 H new ATOM 0 HA3 GLY A 20 1.455 -13.797 6.253 1.00 2.17 H new ATOM 319 N GLY A 21 0.444 -11.604 3.987 1.00 1.40 N ATOM 320 CA GLY A 21 0.083 -10.232 3.726 1.00 1.15 C ATOM 321 C GLY A 21 -0.786 -10.200 2.483 1.00 1.07 C ATOM 322 O GLY A 21 -1.120 -11.248 1.925 1.00 1.39 O ATOM 0 H GLY A 21 0.295 -12.215 3.184 1.00 1.40 H new ATOM 0 HA2 GLY A 21 -0.454 -9.812 4.576 1.00 1.15 H new ATOM 0 HA3 GLY A 21 0.976 -9.625 3.581 1.00 1.15 H new ATOM 326 N GLU A 22 -1.140 -8.999 2.049 1.00 1.11 N ATOM 327 CA GLU A 22 -1.740 -8.730 0.765 1.00 1.15 C ATOM 328 C GLU A 22 -1.061 -7.487 0.216 1.00 0.95 C ATOM 329 O GLU A 22 -0.378 -6.775 0.957 1.00 0.83 O ATOM 330 CB GLU A 22 -3.238 -8.493 0.940 1.00 1.38 C ATOM 331 CG GLU A 22 -3.975 -9.821 1.098 1.00 2.21 C ATOM 332 CD GLU A 22 -5.463 -9.593 1.027 1.00 2.41 C ATOM 333 OE1 GLU A 22 -6.019 -9.080 2.015 1.00 3.22 O ATOM 334 OE2 GLU A 22 -6.042 -9.935 -0.025 1.00 2.92 O ATOM 0 H GLU A 22 -1.009 -8.157 2.609 1.00 1.11 H new ATOM 0 HA GLU A 22 -1.614 -9.568 0.080 1.00 1.15 H new ATOM 0 HB2 GLU A 22 -3.413 -7.867 1.815 1.00 1.38 H new ATOM 0 HB3 GLU A 22 -3.630 -7.953 0.078 1.00 1.38 H new ATOM 0 HG2 GLU A 22 -3.667 -10.514 0.315 1.00 2.21 H new ATOM 0 HG3 GLU A 22 -3.714 -10.281 2.051 1.00 2.21 H new ATOM 341 N ARG A 23 -1.250 -7.241 -1.076 1.00 0.99 N ATOM 342 CA ARG A 23 -0.672 -6.082 -1.720 1.00 0.87 C ATOM 343 C ARG A 23 -1.439 -4.828 -1.293 1.00 0.82 C ATOM 344 O ARG A 23 -2.633 -4.911 -1.005 1.00 1.03 O ATOM 345 CB ARG A 23 -0.684 -6.254 -3.248 1.00 1.00 C ATOM 346 CG ARG A 23 0.680 -5.830 -3.803 1.00 1.34 C ATOM 347 CD ARG A 23 0.828 -5.898 -5.329 1.00 2.07 C ATOM 348 NE ARG A 23 -0.382 -5.487 -6.053 1.00 2.60 N ATOM 349 CZ ARG A 23 -0.566 -5.722 -7.357 1.00 3.12 C ATOM 350 NH1 ARG A 23 0.471 -6.040 -8.135 1.00 3.13 N ATOM 351 NH2 ARG A 23 -1.796 -5.650 -7.847 1.00 4.36 N ATOM 0 H ARG A 23 -1.802 -7.835 -1.694 1.00 0.99 H new ATOM 0 HA ARG A 23 0.368 -5.974 -1.412 1.00 0.87 H new ATOM 0 HB2 ARG A 23 -0.892 -7.292 -3.509 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.476 -5.649 -3.690 1.00 1.00 H new ATOM 0 HG2 ARG A 23 0.880 -4.808 -3.482 1.00 1.34 H new ATOM 0 HG3 ARG A 23 1.447 -6.461 -3.354 1.00 1.34 H new ATOM 0 HD2 ARG A 23 1.659 -5.262 -5.634 1.00 2.07 H new ATOM 0 HD3 ARG A 23 1.085 -6.918 -5.616 1.00 2.07 H new ATOM 0 HE ARG A 23 -1.116 -5.000 -5.538 1.00 2.60 H new ATOM 0 HH11 ARG A 23 1.407 -6.104 -7.736 1.00 3.13 H new ATOM 0 HH12 ARG A 23 0.327 -6.219 -9.129 1.00 3.13 H new ATOM 0 HH21 ARG A 23 -2.577 -5.419 -7.233 1.00 4.36 H new ATOM 0 HH22 ARG A 23 -1.961 -5.825 -8.838 1.00 4.36 H new ATOM 365 N ALA A 24 -0.788 -3.666 -1.311 1.00 0.75 N ATOM 366 CA ALA A 24 -1.440 -2.364 -1.208 1.00 0.69 C ATOM 367 C ALA A 24 -0.882 -1.437 -2.284 1.00 0.64 C ATOM 368 O ALA A 24 0.126 -1.772 -2.908 1.00 0.88 O ATOM 369 CB ALA A 24 -1.194 -1.765 0.176 1.00 0.94 C ATOM 0 H ALA A 24 0.226 -3.603 -1.399 1.00 0.75 H new ATOM 0 HA ALA A 24 -2.514 -2.483 -1.352 1.00 0.69 H new ATOM 0 HB1 ALA A 24 -1.684 -0.794 0.244 1.00 0.94 H new ATOM 0 HB2 ALA A 24 -1.600 -2.431 0.938 1.00 0.94 H new ATOM 0 HB3 ALA A 24 -0.123 -1.643 0.334 1.00 0.94 H new ATOM 375 N TYR A 25 -1.503 -0.267 -2.460 1.00 0.53 N ATOM 376 CA TYR A 25 -1.024 0.807 -3.321 1.00 0.51 C ATOM 377 C TYR A 25 -0.921 2.080 -2.486 1.00 0.50 C ATOM 378 O TYR A 25 -1.914 2.484 -1.885 1.00 0.48 O ATOM 379 CB TYR A 25 -2.017 0.979 -4.480 1.00 0.51 C ATOM 380 CG TYR A 25 -1.970 -0.167 -5.467 1.00 0.60 C ATOM 381 CD1 TYR A 25 -0.748 -0.486 -6.080 1.00 0.57 C ATOM 382 CD2 TYR A 25 -3.118 -0.921 -5.769 1.00 1.16 C ATOM 383 CE1 TYR A 25 -0.687 -1.488 -7.057 1.00 0.68 C ATOM 384 CE2 TYR A 25 -3.064 -1.902 -6.776 1.00 1.49 C ATOM 385 CZ TYR A 25 -1.858 -2.146 -7.451 1.00 1.17 C ATOM 386 OH TYR A 25 -1.850 -2.892 -8.589 1.00 1.73 O ATOM 0 H TYR A 25 -2.379 -0.039 -1.991 1.00 0.53 H new ATOM 0 HA TYR A 25 -0.042 0.580 -3.736 1.00 0.51 H new ATOM 0 HB2 TYR A 25 -3.026 1.065 -4.078 1.00 0.51 H new ATOM 0 HB3 TYR A 25 -1.801 1.911 -5.002 1.00 0.51 H new ATOM 0 HD1 TYR A 25 0.150 0.044 -5.797 1.00 0.57 H new ATOM 0 HD2 TYR A 25 -4.038 -0.748 -5.230 1.00 1.16 H new ATOM 0 HE1 TYR A 25 0.260 -1.752 -7.505 1.00 0.68 H new ATOM 0 HE2 TYR A 25 -3.949 -2.466 -7.029 1.00 1.49 H new ATOM 0 HH TYR A 25 -2.736 -3.286 -8.728 1.00 1.73 H new ATOM 396 N PHE A 26 0.274 2.670 -2.411 1.00 0.58 N ATOM 397 CA PHE A 26 0.604 3.822 -1.563 1.00 0.58 C ATOM 398 C PHE A 26 1.234 4.907 -2.439 1.00 0.70 C ATOM 399 O PHE A 26 1.372 4.702 -3.634 1.00 1.03 O ATOM 400 CB PHE A 26 1.496 3.407 -0.376 1.00 0.87 C ATOM 401 CG PHE A 26 0.742 2.900 0.848 1.00 1.00 C ATOM 402 CD1 PHE A 26 -0.224 1.882 0.758 1.00 1.30 C ATOM 403 CD2 PHE A 26 1.080 3.402 2.113 1.00 1.75 C ATOM 404 CE1 PHE A 26 -0.921 1.460 1.901 1.00 1.36 C ATOM 405 CE2 PHE A 26 0.440 2.927 3.270 1.00 1.88 C ATOM 406 CZ PHE A 26 -0.579 1.971 3.158 1.00 1.30 C ATOM 0 H PHE A 26 1.071 2.347 -2.960 1.00 0.58 H new ATOM 0 HA PHE A 26 -0.301 4.230 -1.113 1.00 0.58 H new ATOM 0 HB2 PHE A 26 2.181 2.628 -0.711 1.00 0.87 H new ATOM 0 HB3 PHE A 26 2.104 4.262 -0.081 1.00 0.87 H new ATOM 0 HD1 PHE A 26 -0.431 1.422 -0.197 1.00 1.30 H new ATOM 0 HD2 PHE A 26 1.842 4.163 2.199 1.00 1.75 H new ATOM 0 HE1 PHE A 26 -1.721 0.741 1.810 1.00 1.36 H new ATOM 0 HE2 PHE A 26 0.732 3.297 4.242 1.00 1.88 H new ATOM 0 HZ PHE A 26 -1.099 1.629 4.041 1.00 1.30 H new ATOM 416 N ARG A 27 1.528 6.097 -1.925 1.00 0.77 N ATOM 417 CA ARG A 27 1.842 7.258 -2.747 1.00 1.11 C ATOM 418 C ARG A 27 3.260 7.251 -3.309 1.00 1.69 C ATOM 419 O ARG A 27 4.081 6.387 -3.002 1.00 2.36 O ATOM 420 CB ARG A 27 1.580 8.543 -1.944 1.00 1.32 C ATOM 421 CG ARG A 27 2.665 8.788 -0.885 1.00 2.42 C ATOM 422 CD ARG A 27 2.320 10.004 -0.018 1.00 2.99 C ATOM 423 NE ARG A 27 3.472 10.897 0.163 1.00 3.66 N ATOM 424 CZ ARG A 27 3.768 11.986 -0.563 1.00 3.80 C ATOM 425 NH1 ARG A 27 2.906 12.514 -1.435 1.00 3.56 N ATOM 426 NH2 ARG A 27 4.971 12.526 -0.394 1.00 4.98 N ATOM 0 H ARG A 27 1.555 6.283 -0.922 1.00 0.77 H new ATOM 0 HA ARG A 27 1.184 7.217 -3.615 1.00 1.11 H new ATOM 0 HB2 ARG A 27 1.538 9.394 -2.624 1.00 1.32 H new ATOM 0 HB3 ARG A 27 0.607 8.475 -1.458 1.00 1.32 H new ATOM 0 HG2 ARG A 27 2.769 7.905 -0.255 1.00 2.42 H new ATOM 0 HG3 ARG A 27 3.626 8.946 -1.374 1.00 2.42 H new ATOM 0 HD2 ARG A 27 1.502 10.557 -0.479 1.00 2.99 H new ATOM 0 HD3 ARG A 27 1.967 9.666 0.956 1.00 2.99 H new ATOM 0 HE ARG A 27 4.115 10.665 0.920 1.00 3.66 H new ATOM 0 HH11 ARG A 27 1.988 12.089 -1.566 1.00 3.56 H new ATOM 0 HH12 ARG A 27 3.165 13.343 -1.970 1.00 3.56 H new ATOM 0 HH21 ARG A 27 5.628 12.112 0.267 1.00 4.98 H new ATOM 0 HH22 ARG A 27 5.237 13.355 -0.926 1.00 4.98 H new ATOM 440 N ASN A 28 3.576 8.282 -4.092 1.00 2.55 N ATOM 441 CA ASN A 28 4.940 8.499 -4.532 1.00 3.11 C ATOM 442 C ASN A 28 5.800 9.094 -3.433 1.00 2.05 C ATOM 443 O ASN A 28 5.419 10.042 -2.748 1.00 2.19 O ATOM 444 CB ASN A 28 5.019 9.415 -5.766 1.00 4.90 C ATOM 445 CG ASN A 28 4.648 10.872 -5.512 1.00 5.58 C ATOM 446 OD1 ASN A 28 3.737 11.170 -4.744 1.00 5.91 O ATOM 447 ND2 ASN A 28 5.317 11.809 -6.175 1.00 6.77 N ATOM 0 H ASN A 28 2.905 8.973 -4.429 1.00 2.55 H new ATOM 0 HA ASN A 28 5.320 7.513 -4.798 1.00 3.11 H new ATOM 0 HB2 ASN A 28 6.034 9.378 -6.163 1.00 4.90 H new ATOM 0 HB3 ASN A 28 4.360 9.017 -6.538 1.00 4.90 H new ATOM 0 HD21 ASN A 28 5.077 12.792 -6.050 1.00 6.77 H new ATOM 0 HD22 ASN A 28 6.071 11.545 -6.809 1.00 6.77 H new ATOM 454 N GLY A 29 7.032 8.608 -3.382 1.00 2.16 N ATOM 455 CA GLY A 29 8.129 9.333 -2.797 1.00 2.14 C ATOM 456 C GLY A 29 8.611 10.294 -3.877 1.00 1.97 C ATOM 457 O GLY A 29 9.029 11.409 -3.561 1.00 2.55 O ATOM 0 H GLY A 29 7.291 7.693 -3.750 1.00 2.16 H new ATOM 0 HA2 GLY A 29 7.810 9.874 -1.906 1.00 2.14 H new ATOM 0 HA3 GLY A 29 8.927 8.656 -2.491 1.00 2.14 H new ATOM 461 N LYS A 30 8.569 9.877 -5.150 1.00 1.69 N ATOM 462 CA LYS A 30 9.132 10.639 -6.246 1.00 1.98 C ATOM 463 C LYS A 30 8.223 10.554 -7.467 1.00 1.58 C ATOM 464 O LYS A 30 7.746 11.588 -7.933 1.00 2.03 O ATOM 465 CB LYS A 30 10.539 10.127 -6.564 1.00 2.84 C ATOM 466 CG LYS A 30 11.524 10.349 -5.405 1.00 3.91 C ATOM 467 CD LYS A 30 12.920 9.915 -5.864 1.00 4.78 C ATOM 468 CE LYS A 30 14.062 10.659 -5.162 1.00 6.01 C ATOM 469 NZ LYS A 30 14.431 10.090 -3.851 1.00 7.01 N ATOM 0 H LYS A 30 8.140 8.997 -5.437 1.00 1.69 H new ATOM 0 HA LYS A 30 9.207 11.687 -5.958 1.00 1.98 H new ATOM 0 HB2 LYS A 30 10.491 9.063 -6.796 1.00 2.84 H new ATOM 0 HB3 LYS A 30 10.913 10.631 -7.455 1.00 2.84 H new ATOM 0 HG2 LYS A 30 11.531 11.398 -5.110 1.00 3.91 H new ATOM 0 HG3 LYS A 30 11.217 9.774 -4.531 1.00 3.91 H new ATOM 0 HD2 LYS A 30 13.034 8.845 -5.688 1.00 4.78 H new ATOM 0 HD3 LYS A 30 13.004 10.072 -6.939 1.00 4.78 H new ATOM 0 HE2 LYS A 30 14.939 10.652 -5.810 1.00 6.01 H new ATOM 0 HE3 LYS A 30 13.774 11.701 -5.026 1.00 6.01 H new ATOM 0 HZ1 LYS A 30 15.208 10.645 -3.438 1.00 7.01 H new ATOM 0 HZ2 LYS A 30 13.608 10.120 -3.215 1.00 7.01 H new ATOM 0 HZ3 LYS A 30 14.737 9.104 -3.974 1.00 7.01 H new ATOM 483 N GLY A 31 7.966 9.348 -7.979 1.00 1.68 N ATOM 484 CA GLY A 31 7.259 9.197 -9.243 1.00 2.20 C ATOM 485 C GLY A 31 6.684 7.798 -9.420 1.00 2.40 C ATOM 486 O GLY A 31 7.218 6.957 -10.148 1.00 3.62 O ATOM 0 H GLY A 31 8.237 8.469 -7.537 1.00 1.68 H new ATOM 0 HA2 GLY A 31 6.452 9.928 -9.295 1.00 2.20 H new ATOM 0 HA3 GLY A 31 7.940 9.414 -10.066 1.00 2.20 H new ATOM 490 N GLY A 32 5.582 7.561 -8.731 1.00 1.59 N ATOM 491 CA GLY A 32 4.595 6.535 -9.040 1.00 1.56 C ATOM 492 C GLY A 32 3.824 6.280 -7.764 1.00 1.12 C ATOM 493 O GLY A 32 4.316 6.659 -6.707 1.00 1.29 O ATOM 0 H GLY A 32 5.337 8.102 -7.902 1.00 1.59 H new ATOM 0 HA2 GLY A 32 3.928 6.866 -9.836 1.00 1.56 H new ATOM 0 HA3 GLY A 32 5.080 5.623 -9.389 1.00 1.56 H new ATOM 497 N CYS A 33 2.679 5.600 -7.800 1.00 0.84 N ATOM 498 CA CYS A 33 2.179 5.116 -6.520 1.00 0.72 C ATOM 499 C CYS A 33 2.996 3.864 -6.266 1.00 0.78 C ATOM 500 O CYS A 33 3.339 3.124 -7.192 1.00 1.04 O ATOM 501 CB CYS A 33 0.684 4.776 -6.506 1.00 0.77 C ATOM 502 SG CYS A 33 -0.404 6.050 -5.834 1.00 0.81 S ATOM 0 H CYS A 33 2.121 5.386 -8.627 1.00 0.84 H new ATOM 0 HA CYS A 33 2.280 5.891 -5.760 1.00 0.72 H new ATOM 0 HB2 CYS A 33 0.370 4.558 -7.527 1.00 0.77 H new ATOM 0 HB3 CYS A 33 0.544 3.863 -5.928 1.00 0.77 H new ATOM 507 N ASP A 34 3.356 3.683 -5.011 1.00 0.98 N ATOM 508 CA ASP A 34 4.202 2.616 -4.535 1.00 1.32 C ATOM 509 C ASP A 34 3.330 1.382 -4.392 1.00 1.07 C ATOM 510 O ASP A 34 2.105 1.440 -4.536 1.00 1.68 O ATOM 511 CB ASP A 34 4.764 2.980 -3.153 1.00 2.10 C ATOM 512 CG ASP A 34 6.165 2.467 -2.958 1.00 2.64 C ATOM 513 OD1 ASP A 34 6.460 1.334 -3.390 1.00 2.90 O ATOM 514 OD2 ASP A 34 6.971 3.266 -2.430 1.00 3.63 O ATOM 0 H ASP A 34 3.051 4.307 -4.264 1.00 0.98 H new ATOM 0 HA ASP A 34 5.028 2.446 -5.225 1.00 1.32 H new ATOM 0 HB2 ASP A 34 4.755 4.063 -3.033 1.00 2.10 H new ATOM 0 HB3 ASP A 34 4.117 2.568 -2.379 1.00 2.10 H new ATOM 519 N SER A 35 3.956 0.256 -4.105 1.00 1.27 N ATOM 520 CA SER A 35 3.276 -1.004 -3.912 1.00 1.11 C ATOM 521 C SER A 35 4.159 -1.858 -3.014 1.00 1.19 C ATOM 522 O SER A 35 5.375 -1.901 -3.218 1.00 1.80 O ATOM 523 CB SER A 35 3.017 -1.704 -5.257 1.00 1.19 C ATOM 524 OG SER A 35 2.600 -0.787 -6.259 1.00 2.03 O ATOM 0 H SER A 35 4.969 0.194 -3.998 1.00 1.27 H new ATOM 0 HA SER A 35 2.301 -0.845 -3.451 1.00 1.11 H new ATOM 0 HB2 SER A 35 3.925 -2.211 -5.584 1.00 1.19 H new ATOM 0 HB3 SER A 35 2.254 -2.471 -5.126 1.00 1.19 H new ATOM 0 HG SER A 35 1.634 -0.873 -6.399 1.00 2.03 H new ATOM 530 N PHE A 36 3.552 -2.520 -2.040 1.00 1.01 N ATOM 531 CA PHE A 36 4.202 -3.440 -1.131 1.00 1.12 C ATOM 532 C PHE A 36 3.205 -4.518 -0.797 1.00 0.88 C ATOM 533 O PHE A 36 2.006 -4.365 -1.037 1.00 0.88 O ATOM 534 CB PHE A 36 4.561 -2.767 0.196 1.00 1.53 C ATOM 535 CG PHE A 36 3.954 -1.416 0.417 1.00 0.93 C ATOM 536 CD1 PHE A 36 2.613 -1.308 0.805 1.00 1.60 C ATOM 537 CD2 PHE A 36 4.781 -0.283 0.417 1.00 1.21 C ATOM 538 CE1 PHE A 36 2.209 -0.164 1.503 1.00 2.34 C ATOM 539 CE2 PHE A 36 4.371 0.850 1.123 1.00 1.67 C ATOM 540 CZ PHE A 36 3.163 0.802 1.839 1.00 2.21 C ATOM 0 H PHE A 36 2.553 -2.424 -1.858 1.00 1.01 H new ATOM 0 HA PHE A 36 5.109 -3.812 -1.608 1.00 1.12 H new ATOM 0 HB2 PHE A 36 4.253 -3.422 1.011 1.00 1.53 H new ATOM 0 HB3 PHE A 36 5.645 -2.673 0.254 1.00 1.53 H new ATOM 0 HD1 PHE A 36 1.906 -2.090 0.571 1.00 1.60 H new ATOM 0 HD2 PHE A 36 5.718 -0.287 -0.120 1.00 1.21 H new ATOM 0 HE1 PHE A 36 1.174 -0.029 1.779 1.00 2.34 H new ATOM 0 HE2 PHE A 36 4.972 1.747 1.119 1.00 1.67 H new ATOM 0 HZ PHE A 36 2.973 1.502 2.639 1.00 2.21 H new ATOM 550 N TRP A 37 3.734 -5.536 -0.144 1.00 0.94 N ATOM 551 CA TRP A 37 3.016 -6.515 0.624 1.00 0.84 C ATOM 552 C TRP A 37 3.126 -6.038 2.065 1.00 0.78 C ATOM 553 O TRP A 37 4.226 -5.708 2.516 1.00 0.94 O ATOM 554 CB TRP A 37 3.706 -7.856 0.384 1.00 1.02 C ATOM 555 CG TRP A 37 3.999 -8.070 -1.068 1.00 1.51 C ATOM 556 CD1 TRP A 37 5.131 -7.704 -1.714 1.00 2.18 C ATOM 557 CD2 TRP A 37 3.074 -8.486 -2.105 1.00 1.78 C ATOM 558 NE1 TRP A 37 4.985 -7.935 -3.063 1.00 2.86 N ATOM 559 CE2 TRP A 37 3.723 -8.383 -3.368 1.00 2.63 C ATOM 560 CE3 TRP A 37 1.734 -8.904 -2.104 1.00 1.48 C ATOM 561 CZ2 TRP A 37 3.087 -8.714 -4.572 1.00 3.06 C ATOM 562 CZ3 TRP A 37 1.080 -9.201 -3.308 1.00 1.93 C ATOM 563 CH2 TRP A 37 1.765 -9.178 -4.534 1.00 2.75 C ATOM 0 H TRP A 37 4.740 -5.704 -0.141 1.00 0.94 H new ATOM 0 HA TRP A 37 1.965 -6.635 0.362 1.00 0.84 H new ATOM 0 HB2 TRP A 37 4.635 -7.896 0.953 1.00 1.02 H new ATOM 0 HB3 TRP A 37 3.072 -8.663 0.751 1.00 1.02 H new ATOM 0 HD1 TRP A 37 6.012 -7.294 -1.244 1.00 2.18 H new ATOM 0 HE1 TRP A 37 5.723 -7.791 -3.752 1.00 2.86 H new ATOM 0 HE3 TRP A 37 1.203 -8.998 -1.168 1.00 1.48 H new ATOM 0 HZ2 TRP A 37 3.607 -8.613 -5.513 1.00 3.06 H new ATOM 0 HZ3 TRP A 37 0.030 -9.452 -3.293 1.00 1.93 H new ATOM 0 HH2 TRP A 37 1.278 -9.514 -5.438 1.00 2.75 H new ATOM 574 N ILE A 38 2.009 -5.909 2.774 1.00 0.73 N ATOM 575 CA ILE A 38 2.100 -5.597 4.197 1.00 0.83 C ATOM 576 C ILE A 38 2.757 -6.813 4.861 1.00 1.01 C ATOM 577 O ILE A 38 2.606 -7.921 4.345 1.00 2.30 O ATOM 578 CB ILE A 38 0.719 -5.383 4.838 1.00 0.93 C ATOM 579 CG1 ILE A 38 -0.269 -4.783 3.827 1.00 0.84 C ATOM 580 CG2 ILE A 38 0.880 -4.535 6.112 1.00 1.16 C ATOM 581 CD1 ILE A 38 -1.537 -4.248 4.469 1.00 1.11 C ATOM 0 H ILE A 38 1.063 -6.011 2.405 1.00 0.73 H new ATOM 0 HA ILE A 38 2.666 -4.675 4.330 1.00 0.83 H new ATOM 0 HB ILE A 38 0.290 -6.341 5.133 1.00 0.93 H new ATOM 0 HG12 ILE A 38 0.223 -3.976 3.284 1.00 0.84 H new ATOM 0 HG13 ILE A 38 -0.535 -5.545 3.094 1.00 0.84 H new ATOM 0 HG21 ILE A 38 -0.096 -4.380 6.571 1.00 1.16 H new ATOM 0 HG22 ILE A 38 1.533 -5.053 6.814 1.00 1.16 H new ATOM 0 HG23 ILE A 38 1.317 -3.570 5.854 1.00 1.16 H new ATOM 0 HD11 ILE A 38 -2.190 -3.839 3.698 1.00 1.11 H new ATOM 0 HD12 ILE A 38 -2.051 -5.057 4.989 1.00 1.11 H new ATOM 0 HD13 ILE A 38 -1.281 -3.464 5.182 1.00 1.11 H new ATOM 593 N CYS A 39 3.425 -6.657 6.004 1.00 1.08 N ATOM 594 CA CYS A 39 3.769 -7.827 6.814 1.00 0.93 C ATOM 595 C CYS A 39 2.607 -8.196 7.731 1.00 0.95 C ATOM 596 O CYS A 39 1.842 -7.311 8.118 1.00 1.11 O ATOM 597 CB CYS A 39 5.054 -7.624 7.628 1.00 1.16 C ATOM 598 SG CYS A 39 6.589 -8.224 6.879 1.00 1.38 S ATOM 0 H CYS A 39 3.731 -5.761 6.382 1.00 1.08 H new ATOM 0 HA CYS A 39 3.959 -8.649 6.124 1.00 0.93 H new ATOM 0 HB2 CYS A 39 5.166 -6.558 7.828 1.00 1.16 H new ATOM 0 HB3 CYS A 39 4.929 -8.118 8.592 1.00 1.16 H new ATOM 603 N PRO A 40 2.484 -9.478 8.119 1.00 1.02 N ATOM 604 CA PRO A 40 1.433 -9.931 9.012 1.00 1.17 C ATOM 605 C PRO A 40 1.515 -9.212 10.354 1.00 1.23 C ATOM 606 O PRO A 40 0.517 -9.119 11.067 1.00 1.35 O ATOM 607 CB PRO A 40 1.614 -11.444 9.171 1.00 1.39 C ATOM 608 CG PRO A 40 3.027 -11.748 8.688 1.00 1.43 C ATOM 609 CD PRO A 40 3.410 -10.556 7.810 1.00 1.08 C ATOM 0 HA PRO A 40 0.447 -9.707 8.606 1.00 1.17 H new ATOM 0 HB2 PRO A 40 1.483 -11.746 10.210 1.00 1.39 H new ATOM 0 HB3 PRO A 40 0.875 -11.990 8.585 1.00 1.39 H new ATOM 0 HG2 PRO A 40 3.715 -11.858 9.526 1.00 1.43 H new ATOM 0 HG3 PRO A 40 3.059 -12.680 8.124 1.00 1.43 H new ATOM 0 HD2 PRO A 40 4.437 -10.249 8.006 1.00 1.08 H new ATOM 0 HD3 PRO A 40 3.352 -10.822 6.754 1.00 1.08 H new ATOM 617 N GLU A 41 2.706 -8.746 10.734 1.00 1.26 N ATOM 618 CA GLU A 41 2.913 -7.928 11.906 1.00 1.41 C ATOM 619 C GLU A 41 1.914 -6.758 11.943 1.00 1.29 C ATOM 620 O GLU A 41 1.276 -6.534 12.976 1.00 1.51 O ATOM 621 CB GLU A 41 4.399 -7.519 11.939 1.00 1.57 C ATOM 622 CG GLU A 41 4.850 -7.083 13.337 1.00 1.97 C ATOM 623 CD GLU A 41 6.304 -7.404 13.626 1.00 2.23 C ATOM 624 OE1 GLU A 41 6.694 -8.587 13.568 1.00 3.15 O ATOM 625 OE2 GLU A 41 7.082 -6.475 13.906 1.00 2.96 O ATOM 0 H GLU A 41 3.565 -8.937 10.217 1.00 1.26 H new ATOM 0 HA GLU A 41 2.708 -8.478 12.824 1.00 1.41 H new ATOM 0 HB2 GLU A 41 5.012 -8.357 11.607 1.00 1.57 H new ATOM 0 HB3 GLU A 41 4.565 -6.704 11.235 1.00 1.57 H new ATOM 0 HG2 GLU A 41 4.694 -6.009 13.443 1.00 1.97 H new ATOM 0 HG3 GLU A 41 4.222 -7.571 14.082 1.00 1.97 H new ATOM 632 N ASP A 42 1.757 -6.029 10.829 1.00 1.09 N ATOM 633 CA ASP A 42 1.164 -4.692 10.837 1.00 1.04 C ATOM 634 C ASP A 42 0.100 -4.486 9.764 1.00 1.19 C ATOM 635 O ASP A 42 0.288 -3.690 8.848 1.00 2.00 O ATOM 636 CB ASP A 42 2.271 -3.655 10.641 1.00 1.32 C ATOM 637 CG ASP A 42 1.814 -2.265 11.049 1.00 1.97 C ATOM 638 OD1 ASP A 42 0.650 -2.092 11.469 1.00 3.07 O ATOM 639 OD2 ASP A 42 2.656 -1.348 11.029 1.00 2.70 O ATOM 0 H ASP A 42 2.037 -6.351 9.903 1.00 1.09 H new ATOM 0 HA ASP A 42 0.667 -4.576 11.800 1.00 1.04 H new ATOM 0 HB2 ASP A 42 3.144 -3.939 11.229 1.00 1.32 H new ATOM 0 HB3 ASP A 42 2.580 -3.645 9.596 1.00 1.32 H new ATOM 644 N HIS A 43 -1.040 -5.166 9.863 1.00 1.24 N ATOM 645 CA HIS A 43 -2.108 -4.977 8.890 1.00 1.68 C ATOM 646 C HIS A 43 -2.569 -3.523 8.864 1.00 2.05 C ATOM 647 O HIS A 43 -2.952 -3.012 7.819 1.00 3.64 O ATOM 648 CB HIS A 43 -3.288 -5.885 9.215 1.00 2.10 C ATOM 649 CG HIS A 43 -3.123 -7.288 8.704 1.00 1.89 C ATOM 650 ND1 HIS A 43 -4.021 -7.950 7.902 1.00 2.96 N ATOM 651 CD2 HIS A 43 -2.039 -8.102 8.896 1.00 1.23 C ATOM 652 CE1 HIS A 43 -3.498 -9.154 7.625 1.00 2.53 C ATOM 653 NE2 HIS A 43 -2.309 -9.311 8.238 1.00 1.59 N ATOM 0 H HIS A 43 -1.245 -5.844 10.597 1.00 1.24 H new ATOM 0 HA HIS A 43 -1.717 -5.236 7.906 1.00 1.68 H new ATOM 0 HB2 HIS A 43 -3.427 -5.914 10.296 1.00 2.10 H new ATOM 0 HB3 HIS A 43 -4.195 -5.456 8.789 1.00 2.10 H new ATOM 0 HD2 HIS A 43 -1.144 -7.859 9.450 1.00 1.23 H new ATOM 0 HE1 HIS A 43 -3.967 -9.896 6.996 1.00 2.53 H new ATOM 0 HE2 HIS A 43 -1.721 -10.144 8.226 1.00 1.59 H new ATOM 661 N THR A 44 -2.606 -2.868 10.020 1.00 0.98 N ATOM 662 CA THR A 44 -3.047 -1.494 10.180 1.00 1.17 C ATOM 663 C THR A 44 -4.462 -1.287 9.609 1.00 1.32 C ATOM 664 O THR A 44 -4.835 -0.183 9.207 1.00 1.55 O ATOM 665 CB THR A 44 -1.954 -0.523 9.666 1.00 1.19 C ATOM 666 OG1 THR A 44 -2.273 0.803 10.035 1.00 1.48 O ATOM 667 CG2 THR A 44 -1.632 -0.555 8.170 1.00 1.14 C ATOM 0 H THR A 44 -2.319 -3.298 10.899 1.00 0.98 H new ATOM 0 HA THR A 44 -3.164 -1.253 11.237 1.00 1.17 H new ATOM 0 HB THR A 44 -1.048 -0.889 10.149 1.00 1.19 H new ATOM 0 HG1 THR A 44 -3.230 0.960 9.895 1.00 1.48 H new ATOM 0 HG21 THR A 44 -0.851 0.173 7.950 1.00 1.14 H new ATOM 0 HG22 THR A 44 -1.287 -1.551 7.893 1.00 1.14 H new ATOM 0 HG23 THR A 44 -2.528 -0.310 7.600 1.00 1.14 H new ATOM 675 N GLY A 45 -5.280 -2.343 9.604 1.00 1.35 N ATOM 676 CA GLY A 45 -6.607 -2.377 9.005 1.00 1.57 C ATOM 677 C GLY A 45 -6.553 -2.706 7.513 1.00 1.63 C ATOM 678 O GLY A 45 -7.525 -3.221 6.963 1.00 2.28 O ATOM 0 H GLY A 45 -5.021 -3.230 10.035 1.00 1.35 H new ATOM 0 HA2 GLY A 45 -7.218 -3.120 9.518 1.00 1.57 H new ATOM 0 HA3 GLY A 45 -7.093 -1.412 9.146 1.00 1.57 H new ATOM 682 N ALA A 46 -5.426 -2.404 6.864 1.00 1.30 N ATOM 683 CA ALA A 46 -5.158 -2.524 5.437 1.00 1.43 C ATOM 684 C ALA A 46 -6.377 -2.258 4.555 1.00 1.16 C ATOM 685 O ALA A 46 -6.571 -2.895 3.520 1.00 1.60 O ATOM 686 CB ALA A 46 -4.569 -3.903 5.163 1.00 2.06 C ATOM 0 H ALA A 46 -4.616 -2.041 7.367 1.00 1.30 H new ATOM 0 HA ALA A 46 -4.443 -1.746 5.170 1.00 1.43 H new ATOM 0 HB1 ALA A 46 -4.364 -4.006 4.097 1.00 2.06 H new ATOM 0 HB2 ALA A 46 -3.642 -4.021 5.724 1.00 2.06 H new ATOM 0 HB3 ALA A 46 -5.280 -4.670 5.471 1.00 2.06 H new ATOM 692 N ASP A 47 -7.163 -1.247 4.911 1.00 1.11 N ATOM 693 CA ASP A 47 -8.312 -0.805 4.140 1.00 1.45 C ATOM 694 C ASP A 47 -7.838 0.227 3.118 1.00 1.59 C ATOM 695 O ASP A 47 -8.217 1.400 3.138 1.00 2.89 O ATOM 696 CB ASP A 47 -9.379 -0.282 5.096 1.00 2.04 C ATOM 697 CG ASP A 47 -10.713 -0.096 4.414 1.00 2.74 C ATOM 698 OD1 ASP A 47 -10.777 -0.128 3.167 1.00 3.15 O ATOM 699 OD2 ASP A 47 -11.693 0.074 5.163 1.00 3.63 O ATOM 0 H ASP A 47 -7.013 -0.703 5.761 1.00 1.11 H new ATOM 0 HA ASP A 47 -8.771 -1.621 3.582 1.00 1.45 H new ATOM 0 HB2 ASP A 47 -9.492 -0.977 5.928 1.00 2.04 H new ATOM 0 HB3 ASP A 47 -9.052 0.669 5.517 1.00 2.04 H new ATOM 704 N TYR A 48 -6.897 -0.221 2.296 1.00 1.05 N ATOM 705 CA TYR A 48 -6.129 0.595 1.373 1.00 0.93 C ATOM 706 C TYR A 48 -6.893 0.802 0.067 1.00 0.85 C ATOM 707 O TYR A 48 -7.983 0.262 -0.132 1.00 0.96 O ATOM 708 CB TYR A 48 -4.759 -0.079 1.155 1.00 1.03 C ATOM 709 CG TYR A 48 -4.781 -1.585 0.947 1.00 2.48 C ATOM 710 CD1 TYR A 48 -5.700 -2.187 0.064 1.00 4.47 C ATOM 711 CD2 TYR A 48 -3.924 -2.402 1.707 1.00 2.65 C ATOM 712 CE1 TYR A 48 -5.887 -3.576 0.092 1.00 5.92 C ATOM 713 CE2 TYR A 48 -3.996 -3.799 1.584 1.00 4.22 C ATOM 714 CZ TYR A 48 -5.057 -4.376 0.884 1.00 5.66 C ATOM 715 OH TYR A 48 -5.264 -5.723 0.913 1.00 7.23 O ATOM 0 H TYR A 48 -6.640 -1.207 2.255 1.00 1.05 H new ATOM 0 HA TYR A 48 -5.967 1.590 1.788 1.00 0.93 H new ATOM 0 HB2 TYR A 48 -4.285 0.380 0.288 1.00 1.03 H new ATOM 0 HB3 TYR A 48 -4.128 0.139 2.017 1.00 1.03 H new ATOM 0 HD1 TYR A 48 -6.259 -1.580 -0.633 1.00 4.47 H new ATOM 0 HD2 TYR A 48 -3.211 -1.955 2.384 1.00 2.65 H new ATOM 0 HE1 TYR A 48 -6.671 -4.028 -0.497 1.00 5.92 H new ATOM 0 HE2 TYR A 48 -3.235 -4.423 2.028 1.00 4.22 H new ATOM 0 HH TYR A 48 -5.637 -6.015 0.055 1.00 7.23 H new ATOM 725 N TYR A 49 -6.277 1.540 -0.849 1.00 0.82 N ATOM 726 CA TYR A 49 -6.689 1.603 -2.237 1.00 0.81 C ATOM 727 C TYR A 49 -6.286 0.261 -2.850 1.00 0.81 C ATOM 728 O TYR A 49 -5.097 0.003 -3.013 1.00 0.96 O ATOM 729 CB TYR A 49 -5.984 2.783 -2.924 1.00 0.79 C ATOM 730 CG TYR A 49 -6.011 4.068 -2.119 1.00 0.71 C ATOM 731 CD1 TYR A 49 -7.141 4.907 -2.142 1.00 0.98 C ATOM 732 CD2 TYR A 49 -5.002 4.290 -1.166 1.00 1.20 C ATOM 733 CE1 TYR A 49 -7.256 5.958 -1.214 1.00 1.27 C ATOM 734 CE2 TYR A 49 -5.190 5.250 -0.165 1.00 1.76 C ATOM 735 CZ TYR A 49 -6.291 6.109 -0.204 1.00 1.64 C ATOM 736 OH TYR A 49 -6.368 7.123 0.703 1.00 2.20 O ATOM 0 H TYR A 49 -5.464 2.119 -0.640 1.00 0.82 H new ATOM 0 HA TYR A 49 -7.760 1.766 -2.354 1.00 0.81 H new ATOM 0 HB2 TYR A 49 -4.947 2.510 -3.120 1.00 0.79 H new ATOM 0 HB3 TYR A 49 -6.454 2.962 -3.891 1.00 0.79 H new ATOM 0 HD1 TYR A 49 -7.920 4.744 -2.872 1.00 0.98 H new ATOM 0 HD2 TYR A 49 -4.085 3.722 -1.206 1.00 1.20 H new ATOM 0 HE1 TYR A 49 -8.085 6.648 -1.278 1.00 1.27 H new ATOM 0 HE2 TYR A 49 -4.478 5.327 0.644 1.00 1.76 H new ATOM 0 HH TYR A 49 -5.613 7.064 1.325 1.00 2.20 H new ATOM 746 N SER A 50 -7.241 -0.621 -3.131 1.00 0.86 N ATOM 747 CA SER A 50 -6.938 -1.965 -3.610 1.00 0.83 C ATOM 748 C SER A 50 -6.761 -2.006 -5.134 1.00 1.00 C ATOM 749 O SER A 50 -6.625 -3.082 -5.716 1.00 1.39 O ATOM 750 CB SER A 50 -8.041 -2.924 -3.150 1.00 1.09 C ATOM 751 OG SER A 50 -9.320 -2.378 -3.412 1.00 1.36 O ATOM 0 H SER A 50 -8.238 -0.427 -3.034 1.00 0.86 H new ATOM 0 HA SER A 50 -5.986 -2.280 -3.183 1.00 0.83 H new ATOM 0 HB2 SER A 50 -7.936 -3.880 -3.663 1.00 1.09 H new ATOM 0 HB3 SER A 50 -7.936 -3.122 -2.083 1.00 1.09 H new ATOM 0 HG SER A 50 -10.011 -3.005 -3.113 1.00 1.36 H new ATOM 757 N SER A 51 -6.815 -0.854 -5.801 1.00 0.98 N ATOM 758 CA SER A 51 -6.700 -0.728 -7.240 1.00 1.33 C ATOM 759 C SER A 51 -5.803 0.454 -7.579 1.00 1.37 C ATOM 760 O SER A 51 -5.883 1.501 -6.937 1.00 1.34 O ATOM 761 CB SER A 51 -8.104 -0.676 -7.845 1.00 1.70 C ATOM 762 OG SER A 51 -9.010 0.121 -7.095 1.00 2.04 O ATOM 0 H SER A 51 -6.944 0.043 -5.332 1.00 0.98 H new ATOM 0 HA SER A 51 -6.212 -1.594 -7.688 1.00 1.33 H new ATOM 0 HB2 SER A 51 -8.040 -0.284 -8.860 1.00 1.70 H new ATOM 0 HB3 SER A 51 -8.498 -1.690 -7.919 1.00 1.70 H new ATOM 0 HG SER A 51 -8.954 1.052 -7.396 1.00 2.04 H new ATOM 768 N TYR A 52 -4.923 0.277 -8.565 1.00 1.46 N ATOM 769 CA TYR A 52 -3.828 1.203 -8.811 1.00 1.34 C ATOM 770 C TYR A 52 -4.369 2.604 -9.063 1.00 1.19 C ATOM 771 O TYR A 52 -3.914 3.572 -8.456 1.00 1.00 O ATOM 772 CB TYR A 52 -2.930 0.712 -9.957 1.00 1.45 C ATOM 773 CG TYR A 52 -1.674 1.548 -10.124 1.00 1.32 C ATOM 774 CD1 TYR A 52 -0.755 1.611 -9.065 1.00 1.63 C ATOM 775 CD2 TYR A 52 -1.440 2.302 -11.291 1.00 1.22 C ATOM 776 CE1 TYR A 52 0.335 2.490 -9.121 1.00 1.71 C ATOM 777 CE2 TYR A 52 -0.350 3.192 -11.341 1.00 1.27 C ATOM 778 CZ TYR A 52 0.501 3.327 -10.230 1.00 1.45 C ATOM 779 OH TYR A 52 1.429 4.324 -10.188 1.00 1.75 O ATOM 0 H TYR A 52 -4.953 -0.511 -9.211 1.00 1.46 H new ATOM 0 HA TYR A 52 -3.200 1.246 -7.921 1.00 1.34 H new ATOM 0 HB2 TYR A 52 -2.648 -0.325 -9.772 1.00 1.45 H new ATOM 0 HB3 TYR A 52 -3.497 0.727 -10.888 1.00 1.45 H new ATOM 0 HD1 TYR A 52 -0.889 0.977 -8.201 1.00 1.63 H new ATOM 0 HD2 TYR A 52 -2.094 2.198 -12.144 1.00 1.22 H new ATOM 0 HE1 TYR A 52 1.046 2.521 -8.309 1.00 1.71 H new ATOM 0 HE2 TYR A 52 -0.167 3.772 -12.234 1.00 1.27 H new ATOM 0 HH TYR A 52 1.064 5.129 -10.612 1.00 1.75 H new ATOM 789 N ARG A 53 -5.330 2.705 -9.984 1.00 1.34 N ATOM 790 CA ARG A 53 -5.906 3.979 -10.375 1.00 1.34 C ATOM 791 C ARG A 53 -6.349 4.796 -9.164 1.00 1.14 C ATOM 792 O ARG A 53 -6.232 6.021 -9.186 1.00 1.09 O ATOM 793 CB ARG A 53 -7.021 3.793 -11.416 1.00 1.67 C ATOM 794 CG ARG A 53 -8.366 3.347 -10.827 1.00 2.69 C ATOM 795 CD ARG A 53 -9.264 4.552 -10.497 1.00 3.93 C ATOM 796 NE ARG A 53 -10.418 4.190 -9.663 1.00 5.61 N ATOM 797 CZ ARG A 53 -11.391 5.048 -9.316 1.00 7.08 C ATOM 798 NH1 ARG A 53 -11.328 6.331 -9.671 1.00 7.46 N ATOM 799 NH2 ARG A 53 -12.443 4.597 -8.645 1.00 8.62 N ATOM 0 H ARG A 53 -5.725 1.903 -10.475 1.00 1.34 H new ATOM 0 HA ARG A 53 -5.125 4.564 -10.861 1.00 1.34 H new ATOM 0 HB2 ARG A 53 -7.165 4.733 -11.949 1.00 1.67 H new ATOM 0 HB3 ARG A 53 -6.697 3.056 -12.151 1.00 1.67 H new ATOM 0 HG2 ARG A 53 -8.876 2.695 -11.536 1.00 2.69 H new ATOM 0 HG3 ARG A 53 -8.193 2.763 -9.923 1.00 2.69 H new ATOM 0 HD2 ARG A 53 -8.673 5.310 -9.982 1.00 3.93 H new ATOM 0 HD3 ARG A 53 -9.619 5.000 -11.425 1.00 3.93 H new ATOM 0 HE ARG A 53 -10.484 3.229 -9.327 1.00 5.61 H new ATOM 0 HH11 ARG A 53 -10.534 6.672 -10.213 1.00 7.46 H new ATOM 0 HH12 ARG A 53 -12.074 6.972 -9.401 1.00 7.46 H new ATOM 0 HH21 ARG A 53 -12.506 3.609 -8.399 1.00 8.62 H new ATOM 0 HH22 ARG A 53 -13.189 5.238 -8.375 1.00 8.62 H new ATOM 813 N ASP A 54 -6.887 4.143 -8.131 1.00 1.12 N ATOM 814 CA ASP A 54 -7.406 4.856 -6.981 1.00 1.08 C ATOM 815 C ASP A 54 -6.258 5.548 -6.281 1.00 0.84 C ATOM 816 O ASP A 54 -6.306 6.770 -6.133 1.00 0.82 O ATOM 817 CB ASP A 54 -8.136 3.935 -6.001 1.00 1.20 C ATOM 818 CG ASP A 54 -9.574 3.711 -6.384 1.00 1.56 C ATOM 819 OD1 ASP A 54 -10.378 4.650 -6.209 1.00 2.72 O ATOM 820 OD2 ASP A 54 -9.871 2.584 -6.830 1.00 1.89 O ATOM 0 H ASP A 54 -6.970 3.128 -8.075 1.00 1.12 H new ATOM 0 HA ASP A 54 -8.137 5.583 -7.335 1.00 1.08 H new ATOM 0 HB2 ASP A 54 -7.621 2.975 -5.957 1.00 1.20 H new ATOM 0 HB3 ASP A 54 -8.093 4.366 -5.001 1.00 1.20 H new ATOM 825 N CYS A 55 -5.226 4.793 -5.883 1.00 0.70 N ATOM 826 CA CYS A 55 -4.072 5.401 -5.240 1.00 0.50 C ATOM 827 C CYS A 55 -3.520 6.499 -6.124 1.00 0.46 C ATOM 828 O CYS A 55 -3.313 7.625 -5.680 1.00 0.48 O ATOM 829 CB CYS A 55 -2.973 4.371 -5.009 1.00 0.48 C ATOM 830 SG CYS A 55 -1.479 5.094 -4.299 1.00 0.54 S ATOM 0 H CYS A 55 -5.173 3.781 -5.995 1.00 0.70 H new ATOM 0 HA CYS A 55 -4.393 5.806 -4.280 1.00 0.50 H new ATOM 0 HB2 CYS A 55 -3.345 3.591 -4.345 1.00 0.48 H new ATOM 0 HB3 CYS A 55 -2.725 3.892 -5.956 1.00 0.48 H new ATOM 835 N PHE A 56 -3.293 6.153 -7.391 1.00 0.54 N ATOM 836 CA PHE A 56 -2.678 7.039 -8.355 1.00 0.57 C ATOM 837 C PHE A 56 -3.399 8.378 -8.339 1.00 0.58 C ATOM 838 O PHE A 56 -2.805 9.415 -8.073 1.00 0.64 O ATOM 839 CB PHE A 56 -2.684 6.389 -9.740 1.00 0.78 C ATOM 840 CG PHE A 56 -1.858 7.146 -10.754 1.00 0.91 C ATOM 841 CD1 PHE A 56 -0.456 7.047 -10.720 1.00 0.89 C ATOM 842 CD2 PHE A 56 -2.479 7.981 -11.701 1.00 1.22 C ATOM 843 CE1 PHE A 56 0.323 7.736 -11.663 1.00 1.04 C ATOM 844 CE2 PHE A 56 -1.701 8.645 -12.663 1.00 1.44 C ATOM 845 CZ PHE A 56 -0.301 8.523 -12.647 1.00 1.31 C ATOM 0 H PHE A 56 -3.537 5.239 -7.772 1.00 0.54 H new ATOM 0 HA PHE A 56 -1.636 7.220 -8.092 1.00 0.57 H new ATOM 0 HB2 PHE A 56 -2.304 5.371 -9.658 1.00 0.78 H new ATOM 0 HB3 PHE A 56 -3.711 6.318 -10.097 1.00 0.78 H new ATOM 0 HD1 PHE A 56 0.023 6.439 -9.966 1.00 0.89 H new ATOM 0 HD2 PHE A 56 -3.551 8.111 -11.688 1.00 1.22 H new ATOM 0 HE1 PHE A 56 1.400 7.662 -11.633 1.00 1.04 H new ATOM 0 HE2 PHE A 56 -2.180 9.251 -13.418 1.00 1.44 H new ATOM 0 HZ PHE A 56 0.295 9.033 -13.390 1.00 1.31 H new ATOM 855 N ASN A 57 -4.702 8.369 -8.589 1.00 0.73 N ATOM 856 CA ASN A 57 -5.408 9.624 -8.760 1.00 0.92 C ATOM 857 C ASN A 57 -5.722 10.274 -7.417 1.00 0.95 C ATOM 858 O ASN A 57 -5.961 11.476 -7.375 1.00 1.10 O ATOM 859 CB ASN A 57 -6.655 9.423 -9.616 1.00 1.15 C ATOM 860 CG ASN A 57 -6.301 9.037 -11.048 1.00 1.76 C ATOM 861 OD1 ASN A 57 -5.899 9.868 -11.855 1.00 2.73 O ATOM 862 ND2 ASN A 57 -6.421 7.757 -11.389 1.00 1.91 N ATOM 0 H ASN A 57 -5.275 7.530 -8.675 1.00 0.73 H new ATOM 0 HA ASN A 57 -4.757 10.317 -9.292 1.00 0.92 H new ATOM 0 HB2 ASN A 57 -7.279 8.646 -9.173 1.00 1.15 H new ATOM 0 HB3 ASN A 57 -7.244 10.340 -9.622 1.00 1.15 H new ATOM 0 HD21 ASN A 57 -6.177 7.456 -12.332 1.00 1.91 H new ATOM 0 HD22 ASN A 57 -6.757 7.077 -10.707 1.00 1.91 H new ATOM 869 N ALA A 58 -5.715 9.521 -6.315 1.00 0.89 N ATOM 870 CA ALA A 58 -5.927 10.086 -4.989 1.00 1.03 C ATOM 871 C ALA A 58 -4.669 10.776 -4.466 1.00 1.02 C ATOM 872 O ALA A 58 -4.769 11.694 -3.646 1.00 1.30 O ATOM 873 CB ALA A 58 -6.365 8.992 -4.008 1.00 1.04 C ATOM 0 H ALA A 58 -5.563 8.512 -6.320 1.00 0.89 H new ATOM 0 HA ALA A 58 -6.715 10.835 -5.072 1.00 1.03 H new ATOM 0 HB1 ALA A 58 -6.520 9.429 -3.021 1.00 1.04 H new ATOM 0 HB2 ALA A 58 -7.295 8.543 -4.356 1.00 1.04 H new ATOM 0 HB3 ALA A 58 -5.592 8.226 -3.949 1.00 1.04 H new ATOM 879 N CYS A 59 -3.490 10.287 -4.856 1.00 0.83 N ATOM 880 CA CYS A 59 -2.252 10.572 -4.141 1.00 0.97 C ATOM 881 C CYS A 59 -1.141 11.098 -5.045 1.00 1.10 C ATOM 882 O CYS A 59 -0.129 11.570 -4.521 1.00 1.49 O ATOM 883 CB CYS A 59 -1.782 9.337 -3.371 1.00 1.03 C ATOM 884 SG CYS A 59 -2.994 8.627 -2.232 1.00 2.29 S ATOM 0 H CYS A 59 -3.370 9.686 -5.672 1.00 0.83 H new ATOM 0 HA CYS A 59 -2.478 11.372 -3.437 1.00 0.97 H new ATOM 0 HB2 CYS A 59 -1.491 8.571 -4.089 1.00 1.03 H new ATOM 0 HB3 CYS A 59 -0.888 9.600 -2.806 1.00 1.03 H new ATOM 889 N ILE A 60 -1.283 11.009 -6.367 1.00 0.91 N ATOM 890 CA ILE A 60 -0.354 11.586 -7.332 1.00 0.94 C ATOM 891 C ILE A 60 -1.068 12.755 -8.019 1.00 1.06 C ATOM 892 O ILE A 60 -0.339 13.618 -8.540 1.00 2.31 O ATOM 893 CB ILE A 60 0.121 10.514 -8.337 1.00 0.83 C ATOM 894 CG1 ILE A 60 0.536 9.201 -7.645 1.00 0.81 C ATOM 895 CG2 ILE A 60 1.263 11.030 -9.229 1.00 1.00 C ATOM 896 CD1 ILE A 60 1.694 9.358 -6.661 1.00 1.03 C ATOM 0 H ILE A 60 -2.065 10.522 -6.804 1.00 0.91 H new ATOM 0 HA ILE A 60 0.545 11.955 -6.838 1.00 0.94 H new ATOM 0 HB ILE A 60 -0.738 10.297 -8.972 1.00 0.83 H new ATOM 0 HG12 ILE A 60 -0.325 8.793 -7.115 1.00 0.81 H new ATOM 0 HG13 ILE A 60 0.816 8.473 -8.407 1.00 0.81 H new ATOM 0 HG21 ILE A 60 1.567 10.245 -9.921 1.00 1.00 H new ATOM 0 HG22 ILE A 60 0.921 11.898 -9.793 1.00 1.00 H new ATOM 0 HG23 ILE A 60 2.111 11.313 -8.606 1.00 1.00 H new ATOM 0 HD11 ILE A 60 1.927 8.391 -6.216 1.00 1.03 H new ATOM 0 HD12 ILE A 60 2.570 9.735 -7.188 1.00 1.03 H new ATOM 0 HD13 ILE A 60 1.412 10.060 -5.876 1.00 1.03 H new TER 908 ILE A 60