USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 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 Set 1.1: A 44 THR OG1 : rot -45:sc= 0.855 USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 18 ASN : amide:sc= -0.641 K(o=-0.64,f=-1.3) USER MOD Single : A 1 TYR N :NH3+ 132:sc= 0.0702 (180deg=0) USER MOD Single : A 1 TYR OH : rot -6:sc= 1.08 USER MOD Single : A 2 ASN : amide:sc= -0.327 K(o=-0.33,f=-5.7!) USER MOD Single : A 7 LYS NZ :NH3+ 142:sc= 1.28 (180deg=-0.314) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.02 USER MOD Single : A 28 ASN : amide:sc= -6.24! C(o=-6.2!,f=-9.7!) USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= -0.451 (180deg=-2.14!) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0479 USER MOD Single : A 43 HIS : no HE2:sc= -0.234 K(o=-0.23,f=-0.88) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.0282 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00233 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -89:sc= 0.523 USER MOD Single : A 57 ASN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -2.773 7.690 13.158 1.00 9.47 N ATOM 2 CA TYR A 1 -2.052 7.579 11.884 1.00 8.73 C ATOM 3 C TYR A 1 -2.434 8.721 10.936 1.00 6.68 C ATOM 4 O TYR A 1 -3.480 9.351 11.080 1.00 5.88 O ATOM 5 CB TYR A 1 -2.252 6.179 11.287 1.00 9.53 C ATOM 6 CG TYR A 1 -1.957 5.989 9.813 1.00 9.05 C ATOM 7 CD1 TYR A 1 -0.660 6.183 9.300 1.00 8.65 C ATOM 8 CD2 TYR A 1 -2.957 5.443 8.991 1.00 9.60 C ATOM 9 CE1 TYR A 1 -0.412 5.974 7.933 1.00 8.51 C ATOM 10 CE2 TYR A 1 -2.673 5.138 7.655 1.00 9.64 C ATOM 11 CZ TYR A 1 -1.412 5.423 7.116 1.00 9.03 C ATOM 12 OH TYR A 1 -1.157 5.075 5.830 1.00 9.34 O ATOM 0 H1 TYR A 1 -3.186 6.768 13.405 1.00 9.47 H new ATOM 0 H2 TYR A 1 -2.113 7.985 13.906 1.00 9.47 H new ATOM 0 H3 TYR A 1 -3.531 8.396 13.067 1.00 9.47 H new ATOM 0 HA TYR A 1 -0.981 7.691 12.056 1.00 8.73 H new ATOM 0 HB2 TYR A 1 -1.625 5.484 11.846 1.00 9.53 H new ATOM 0 HB3 TYR A 1 -3.287 5.886 11.462 1.00 9.53 H new ATOM 0 HD1 TYR A 1 0.141 6.491 9.955 1.00 8.65 H new ATOM 0 HD2 TYR A 1 -3.944 5.259 9.390 1.00 9.60 H new ATOM 0 HE1 TYR A 1 0.547 6.237 7.511 1.00 8.51 H new ATOM 0 HE2 TYR A 1 -3.430 4.680 7.036 1.00 9.64 H new ATOM 0 HH TYR A 1 -0.251 5.360 5.587 1.00 9.34 H new ATOM 22 N ASN A 2 -1.541 9.012 9.990 1.00 6.56 N ATOM 23 CA ASN A 2 -1.727 9.963 8.901 1.00 5.54 C ATOM 24 C ASN A 2 -2.597 9.312 7.802 1.00 4.06 C ATOM 25 O ASN A 2 -3.186 8.254 8.033 1.00 4.23 O ATOM 26 CB ASN A 2 -0.320 10.381 8.437 1.00 7.07 C ATOM 27 CG ASN A 2 -0.261 11.704 7.679 1.00 7.92 C ATOM 28 OD1 ASN A 2 -1.263 12.201 7.173 1.00 7.59 O ATOM 29 ND2 ASN A 2 0.925 12.289 7.548 1.00 9.61 N ATOM 0 H ASN A 2 -0.624 8.567 9.964 1.00 6.56 H new ATOM 0 HA ASN A 2 -2.264 10.863 9.199 1.00 5.54 H new ATOM 0 HB2 ASN A 2 0.329 10.450 9.310 1.00 7.07 H new ATOM 0 HB3 ASN A 2 0.085 9.595 7.799 1.00 7.07 H new ATOM 0 HD21 ASN A 2 1.009 13.159 7.023 1.00 9.61 H new ATOM 0 HD22 ASN A 2 1.751 11.868 7.972 1.00 9.61 H new ATOM 36 N ARG A 3 -2.719 9.917 6.618 1.00 3.15 N ATOM 37 CA ARG A 3 -3.658 9.488 5.586 1.00 2.24 C ATOM 38 C ARG A 3 -3.353 8.080 5.047 1.00 1.96 C ATOM 39 O ARG A 3 -2.214 7.632 5.121 1.00 2.21 O ATOM 40 CB ARG A 3 -3.726 10.542 4.465 1.00 2.87 C ATOM 41 CG ARG A 3 -5.152 10.780 3.952 1.00 3.75 C ATOM 42 CD ARG A 3 -6.011 11.667 4.867 1.00 5.13 C ATOM 43 NE ARG A 3 -5.482 13.040 4.969 1.00 5.66 N ATOM 44 CZ ARG A 3 -6.173 14.182 4.824 1.00 6.84 C ATOM 45 NH1 ARG A 3 -7.505 14.180 4.746 1.00 7.71 N ATOM 46 NH2 ARG A 3 -5.499 15.329 4.789 1.00 7.65 N ATOM 0 H ARG A 3 -2.161 10.727 6.349 1.00 3.15 H new ATOM 0 HA ARG A 3 -4.644 9.410 6.045 1.00 2.24 H new ATOM 0 HB2 ARG A 3 -3.316 11.483 4.833 1.00 2.87 H new ATOM 0 HB3 ARG A 3 -3.096 10.223 3.635 1.00 2.87 H new ATOM 0 HG2 ARG A 3 -5.099 11.239 2.965 1.00 3.75 H new ATOM 0 HG3 ARG A 3 -5.647 9.817 3.829 1.00 3.75 H new ATOM 0 HD2 ARG A 3 -7.031 11.700 4.484 1.00 5.13 H new ATOM 0 HD3 ARG A 3 -6.058 11.223 5.861 1.00 5.13 H new ATOM 0 HE ARG A 3 -4.486 13.132 5.171 1.00 5.66 H new ATOM 0 HH11 ARG A 3 -8.017 13.300 4.796 1.00 7.71 H new ATOM 0 HH12 ARG A 3 -8.011 15.059 4.636 1.00 7.71 H new ATOM 0 HH21 ARG A 3 -4.482 15.326 4.871 1.00 7.65 H new ATOM 0 HH22 ARG A 3 -5.999 16.211 4.680 1.00 7.65 H new ATOM 60 N LEU A 4 -4.342 7.393 4.464 1.00 1.76 N ATOM 61 CA LEU A 4 -4.135 6.069 3.867 1.00 1.60 C ATOM 62 C LEU A 4 -3.053 6.091 2.778 1.00 1.43 C ATOM 63 O LEU A 4 -2.374 5.092 2.566 1.00 1.75 O ATOM 64 CB LEU A 4 -5.443 5.483 3.301 1.00 1.77 C ATOM 65 CG LEU A 4 -6.531 5.144 4.337 1.00 2.11 C ATOM 66 CD1 LEU A 4 -7.788 4.627 3.625 1.00 2.27 C ATOM 67 CD2 LEU A 4 -6.130 4.062 5.341 1.00 2.21 C ATOM 0 H LEU A 4 -5.300 7.735 4.393 1.00 1.76 H new ATOM 0 HA LEU A 4 -3.791 5.422 4.674 1.00 1.60 H new ATOM 0 HB2 LEU A 4 -5.858 6.194 2.586 1.00 1.77 H new ATOM 0 HB3 LEU A 4 -5.202 4.577 2.746 1.00 1.77 H new ATOM 0 HG LEU A 4 -6.700 6.074 4.879 1.00 2.11 H new ATOM 0 HD11 LEU A 4 -8.553 4.389 4.364 1.00 2.27 H new ATOM 0 HD12 LEU A 4 -8.164 5.394 2.948 1.00 2.27 H new ATOM 0 HD13 LEU A 4 -7.541 3.730 3.057 1.00 2.27 H new ATOM 0 HD21 LEU A 4 -6.953 3.885 6.033 1.00 2.21 H new ATOM 0 HD22 LEU A 4 -5.899 3.139 4.809 1.00 2.21 H new ATOM 0 HD23 LEU A 4 -5.252 4.389 5.897 1.00 2.21 H new ATOM 79 N CYS A 5 -2.865 7.207 2.069 1.00 1.33 N ATOM 80 CA CYS A 5 -1.782 7.314 1.084 1.00 1.26 C ATOM 81 C CYS A 5 -0.379 7.203 1.702 1.00 1.14 C ATOM 82 O CYS A 5 0.597 6.900 1.010 1.00 1.06 O ATOM 83 CB CYS A 5 -1.889 8.631 0.308 1.00 1.48 C ATOM 84 SG CYS A 5 -0.654 8.738 -1.010 1.00 1.46 S ATOM 0 H CYS A 5 -3.442 8.043 2.156 1.00 1.33 H new ATOM 0 HA CYS A 5 -1.907 6.466 0.411 1.00 1.26 H new ATOM 0 HB2 CYS A 5 -2.887 8.720 -0.121 1.00 1.48 H new ATOM 0 HB3 CYS A 5 -1.762 9.468 0.994 1.00 1.48 H new ATOM 89 N ILE A 6 -0.248 7.507 2.993 1.00 1.41 N ATOM 90 CA ILE A 6 1.023 7.827 3.616 1.00 1.48 C ATOM 91 C ILE A 6 1.777 6.551 3.991 1.00 1.45 C ATOM 92 O ILE A 6 1.375 5.832 4.904 1.00 2.09 O ATOM 93 CB ILE A 6 0.761 8.717 4.845 1.00 2.20 C ATOM 94 CG1 ILE A 6 -0.178 9.891 4.529 1.00 2.76 C ATOM 95 CG2 ILE A 6 2.076 9.217 5.456 1.00 2.51 C ATOM 96 CD1 ILE A 6 0.297 10.869 3.471 1.00 2.20 C ATOM 0 H ILE A 6 -1.037 7.537 3.639 1.00 1.41 H new ATOM 0 HA ILE A 6 1.654 8.372 2.914 1.00 1.48 H new ATOM 0 HB ILE A 6 0.254 8.094 5.582 1.00 2.20 H new ATOM 0 HG12 ILE A 6 -1.138 9.484 4.212 1.00 2.76 H new ATOM 0 HG13 ILE A 6 -0.355 10.445 5.451 1.00 2.76 H new ATOM 0 HG21 ILE A 6 1.860 9.843 6.322 1.00 2.51 H new ATOM 0 HG22 ILE A 6 2.680 8.365 5.766 1.00 2.51 H new ATOM 0 HG23 ILE A 6 2.623 9.799 4.715 1.00 2.51 H new ATOM 0 HD11 ILE A 6 -0.450 11.651 3.337 1.00 2.20 H new ATOM 0 HD12 ILE A 6 1.239 11.317 3.787 1.00 2.20 H new ATOM 0 HD13 ILE A 6 0.444 10.342 2.528 1.00 2.20 H new ATOM 108 N LYS A 7 2.892 6.269 3.314 1.00 1.49 N ATOM 109 CA LYS A 7 3.735 5.122 3.630 1.00 2.04 C ATOM 110 C LYS A 7 4.338 5.007 5.047 1.00 1.99 C ATOM 111 O LYS A 7 4.201 3.974 5.695 1.00 2.31 O ATOM 112 CB LYS A 7 4.668 4.752 2.463 1.00 2.78 C ATOM 113 CG LYS A 7 5.424 3.451 2.750 1.00 3.50 C ATOM 114 CD LYS A 7 6.851 3.704 3.275 1.00 4.38 C ATOM 115 CE LYS A 7 7.501 2.359 3.621 1.00 4.21 C ATOM 116 NZ LYS A 7 8.768 2.475 4.366 1.00 5.30 N ATOM 0 H LYS A 7 3.233 6.830 2.533 1.00 1.49 H new ATOM 0 HA LYS A 7 3.015 4.310 3.729 1.00 2.04 H new ATOM 0 HB2 LYS A 7 4.085 4.643 1.548 1.00 2.78 H new ATOM 0 HB3 LYS A 7 5.380 5.560 2.293 1.00 2.78 H new ATOM 0 HG2 LYS A 7 4.869 2.865 3.483 1.00 3.50 H new ATOM 0 HG3 LYS A 7 5.475 2.855 1.839 1.00 3.50 H new ATOM 0 HD2 LYS A 7 7.442 4.225 2.522 1.00 4.38 H new ATOM 0 HD3 LYS A 7 6.820 4.345 4.156 1.00 4.38 H new ATOM 0 HE2 LYS A 7 6.799 1.769 4.210 1.00 4.21 H new ATOM 0 HE3 LYS A 7 7.684 1.808 2.698 1.00 4.21 H new ATOM 0 HZ1 LYS A 7 8.823 1.719 5.078 1.00 5.30 H new ATOM 0 HZ2 LYS A 7 9.568 2.388 3.707 1.00 5.30 H new ATOM 0 HZ3 LYS A 7 8.809 3.400 4.840 1.00 5.30 H new ATOM 130 N PRO A 8 5.098 6.001 5.490 1.00 2.94 N ATOM 131 CA PRO A 8 5.998 5.907 6.622 1.00 3.42 C ATOM 132 C PRO A 8 5.208 5.914 7.930 1.00 2.82 C ATOM 133 O PRO A 8 4.742 6.969 8.366 1.00 3.54 O ATOM 134 CB PRO A 8 6.952 7.099 6.473 1.00 5.09 C ATOM 135 CG PRO A 8 6.219 8.079 5.552 1.00 5.60 C ATOM 136 CD PRO A 8 5.262 7.205 4.742 1.00 4.37 C ATOM 0 HA PRO A 8 6.565 4.977 6.646 1.00 3.42 H new ATOM 0 HB2 PRO A 8 7.170 7.553 7.439 1.00 5.09 H new ATOM 0 HB3 PRO A 8 7.905 6.791 6.043 1.00 5.09 H new ATOM 0 HG2 PRO A 8 5.679 8.833 6.125 1.00 5.60 H new ATOM 0 HG3 PRO A 8 6.916 8.610 4.904 1.00 5.60 H new ATOM 0 HD2 PRO A 8 4.305 7.706 4.596 1.00 4.37 H new ATOM 0 HD3 PRO A 8 5.668 6.997 3.752 1.00 4.37 H new ATOM 144 N ARG A 9 5.058 4.741 8.550 1.00 2.56 N ATOM 145 CA ARG A 9 4.313 4.576 9.789 1.00 3.19 C ATOM 146 C ARG A 9 4.627 3.270 10.526 1.00 2.94 C ATOM 147 O ARG A 9 3.783 2.812 11.295 1.00 4.01 O ATOM 148 CB ARG A 9 2.816 4.732 9.518 1.00 4.34 C ATOM 149 CG ARG A 9 2.315 3.801 8.405 1.00 5.62 C ATOM 150 CD ARG A 9 1.132 2.945 8.865 1.00 7.03 C ATOM 151 NE ARG A 9 1.587 1.658 9.408 1.00 7.70 N ATOM 152 CZ ARG A 9 0.827 0.567 9.571 1.00 9.19 C ATOM 153 NH1 ARG A 9 -0.502 0.667 9.597 1.00 10.17 N ATOM 154 NH2 ARG A 9 1.417 -0.612 9.707 1.00 10.07 N ATOM 0 H ARG A 9 5.458 3.872 8.197 1.00 2.56 H new ATOM 0 HA ARG A 9 4.637 5.365 10.467 1.00 3.19 H new ATOM 0 HB2 ARG A 9 2.262 4.527 10.434 1.00 4.34 H new ATOM 0 HB3 ARG A 9 2.607 5.766 9.243 1.00 4.34 H new ATOM 0 HG2 ARG A 9 2.018 4.395 7.541 1.00 5.62 H new ATOM 0 HG3 ARG A 9 3.129 3.152 8.081 1.00 5.62 H new ATOM 0 HD2 ARG A 9 0.564 3.483 9.624 1.00 7.03 H new ATOM 0 HD3 ARG A 9 0.458 2.771 8.026 1.00 7.03 H new ATOM 0 HE ARG A 9 2.566 1.589 9.685 1.00 7.70 H new ATOM 0 HH11 ARG A 9 -0.947 1.579 9.492 1.00 10.17 H new ATOM 0 HH12 ARG A 9 -1.074 -0.168 9.721 1.00 10.17 H new ATOM 0 HH21 ARG A 9 2.435 -0.678 9.687 1.00 10.07 H new ATOM 0 HH22 ARG A 9 0.853 -1.453 9.832 1.00 10.07 H new ATOM 168 N ASP A 10 5.844 2.752 10.344 1.00 2.39 N ATOM 169 CA ASP A 10 6.437 1.498 10.822 1.00 2.75 C ATOM 170 C ASP A 10 7.026 0.767 9.619 1.00 2.44 C ATOM 171 O ASP A 10 8.241 0.603 9.511 1.00 3.48 O ATOM 172 CB ASP A 10 5.539 0.597 11.700 1.00 3.84 C ATOM 173 CG ASP A 10 4.358 -0.087 11.032 1.00 4.82 C ATOM 174 OD1 ASP A 10 3.862 0.377 9.989 1.00 5.11 O ATOM 175 OD2 ASP A 10 3.889 -1.108 11.573 1.00 6.18 O ATOM 0 H ASP A 10 6.524 3.268 9.786 1.00 2.39 H new ATOM 0 HA ASP A 10 7.217 1.768 11.533 1.00 2.75 H new ATOM 0 HB2 ASP A 10 6.168 -0.176 12.142 1.00 3.84 H new ATOM 0 HB3 ASP A 10 5.155 1.203 12.521 1.00 3.84 H new ATOM 180 N TRP A 11 6.143 0.422 8.696 1.00 1.77 N ATOM 181 CA TRP A 11 6.277 -0.311 7.458 1.00 1.69 C ATOM 182 C TRP A 11 7.707 -0.313 6.925 1.00 1.92 C ATOM 183 O TRP A 11 8.129 0.633 6.254 1.00 2.61 O ATOM 184 CB TRP A 11 5.263 0.311 6.497 1.00 1.74 C ATOM 185 CG TRP A 11 4.603 -0.580 5.505 1.00 1.40 C ATOM 186 CD1 TRP A 11 5.156 -1.526 4.716 1.00 1.26 C ATOM 187 CD2 TRP A 11 3.185 -0.600 5.218 1.00 1.32 C ATOM 188 NE1 TRP A 11 4.175 -2.065 3.907 1.00 1.08 N ATOM 189 CE2 TRP A 11 2.936 -1.521 4.169 1.00 1.03 C ATOM 190 CE3 TRP A 11 2.093 0.119 5.729 1.00 1.65 C ATOM 191 CZ2 TRP A 11 1.655 -1.691 3.628 1.00 1.01 C ATOM 192 CZ3 TRP A 11 0.785 -0.169 5.311 1.00 1.62 C ATOM 193 CH2 TRP A 11 0.572 -1.028 4.225 1.00 1.28 C ATOM 0 H TRP A 11 5.169 0.696 8.826 1.00 1.77 H new ATOM 0 HA TRP A 11 6.066 -1.371 7.598 1.00 1.69 H new ATOM 0 HB2 TRP A 11 4.482 0.782 7.094 1.00 1.74 H new ATOM 0 HB3 TRP A 11 5.767 1.106 5.948 1.00 1.74 H new ATOM 0 HD1 TRP A 11 6.197 -1.814 4.717 1.00 1.26 H new ATOM 0 HE1 TRP A 11 4.347 -2.780 3.200 1.00 1.08 H new ATOM 0 HE3 TRP A 11 2.262 0.903 6.452 1.00 1.65 H new ATOM 0 HZ2 TRP A 11 1.503 -2.322 2.765 1.00 1.01 H new ATOM 0 HZ3 TRP A 11 -0.056 0.271 5.826 1.00 1.62 H new ATOM 0 HH2 TRP A 11 -0.428 -1.180 3.846 1.00 1.28 H new ATOM 204 N ILE A 12 8.469 -1.365 7.205 1.00 1.98 N ATOM 205 CA ILE A 12 9.855 -1.512 7.003 1.00 2.43 C ATOM 206 C ILE A 12 10.016 -2.379 5.719 1.00 2.79 C ATOM 207 O ILE A 12 10.973 -3.129 5.539 1.00 3.93 O ATOM 208 CB ILE A 12 10.373 -1.986 8.375 1.00 2.72 C ATOM 209 CG1 ILE A 12 11.655 -2.714 8.182 1.00 3.54 C ATOM 210 CG2 ILE A 12 9.442 -2.938 9.096 1.00 2.13 C ATOM 211 CD1 ILE A 12 12.619 -2.629 9.364 1.00 3.68 C ATOM 0 H ILE A 12 8.064 -2.204 7.619 1.00 1.98 H new ATOM 0 HA ILE A 12 10.475 -0.648 6.765 1.00 2.43 H new ATOM 0 HB ILE A 12 10.472 -1.085 8.980 1.00 2.72 H new ATOM 0 HG12 ILE A 12 11.436 -3.763 7.984 1.00 3.54 H new ATOM 0 HG13 ILE A 12 12.152 -2.319 7.296 1.00 3.54 H new ATOM 0 HG21 ILE A 12 9.881 -3.222 10.052 1.00 2.13 H new ATOM 0 HG22 ILE A 12 8.483 -2.449 9.269 1.00 2.13 H new ATOM 0 HG23 ILE A 12 9.290 -3.829 8.487 1.00 2.13 H new ATOM 0 HD11 ILE A 12 13.526 -3.188 9.135 1.00 3.68 H new ATOM 0 HD12 ILE A 12 12.874 -1.586 9.552 1.00 3.68 H new ATOM 0 HD13 ILE A 12 12.146 -3.052 10.250 1.00 3.68 H new ATOM 223 N ASP A 13 9.026 -2.243 4.821 1.00 2.03 N ATOM 224 CA ASP A 13 8.684 -3.039 3.644 1.00 2.10 C ATOM 225 C ASP A 13 9.469 -4.356 3.594 1.00 1.74 C ATOM 226 O ASP A 13 10.525 -4.463 2.958 1.00 2.44 O ATOM 227 CB ASP A 13 8.817 -2.158 2.397 1.00 2.91 C ATOM 228 CG ASP A 13 8.960 -2.935 1.106 1.00 3.59 C ATOM 229 OD1 ASP A 13 8.343 -4.013 0.986 1.00 4.18 O ATOM 230 OD2 ASP A 13 9.561 -2.362 0.174 1.00 4.52 O ATOM 0 H ASP A 13 8.366 -1.472 4.923 1.00 2.03 H new ATOM 0 HA ASP A 13 7.645 -3.365 3.695 1.00 2.10 H new ATOM 0 HB2 ASP A 13 7.941 -1.513 2.326 1.00 2.91 H new ATOM 0 HB3 ASP A 13 9.683 -1.507 2.515 1.00 2.91 H new ATOM 235 N GLU A 14 8.986 -5.330 4.367 1.00 1.19 N ATOM 236 CA GLU A 14 9.605 -6.637 4.457 1.00 1.42 C ATOM 237 C GLU A 14 8.946 -7.660 3.535 1.00 1.08 C ATOM 238 O GLU A 14 9.588 -8.206 2.642 1.00 1.36 O ATOM 239 CB GLU A 14 9.600 -7.147 5.903 1.00 2.06 C ATOM 240 CG GLU A 14 9.696 -6.053 6.969 1.00 2.88 C ATOM 241 CD GLU A 14 10.506 -6.523 8.150 1.00 3.90 C ATOM 242 OE1 GLU A 14 11.726 -6.727 7.964 1.00 4.20 O ATOM 243 OE2 GLU A 14 9.941 -6.631 9.255 1.00 5.09 O ATOM 0 H GLU A 14 8.153 -5.226 4.946 1.00 1.19 H new ATOM 0 HA GLU A 14 10.636 -6.517 4.126 1.00 1.42 H new ATOM 0 HB2 GLU A 14 8.686 -7.718 6.069 1.00 2.06 H new ATOM 0 HB3 GLU A 14 10.434 -7.836 6.033 1.00 2.06 H new ATOM 0 HG2 GLU A 14 10.154 -5.161 6.541 1.00 2.88 H new ATOM 0 HG3 GLU A 14 8.696 -5.771 7.298 1.00 2.88 H new ATOM 250 N CYS A 15 7.680 -7.954 3.815 1.00 0.89 N ATOM 251 CA CYS A 15 7.065 -9.208 3.410 1.00 0.74 C ATOM 252 C CYS A 15 6.652 -9.189 1.946 1.00 0.84 C ATOM 253 O CYS A 15 6.469 -8.120 1.358 1.00 1.02 O ATOM 254 CB CYS A 15 5.888 -9.554 4.331 1.00 0.86 C ATOM 255 SG CYS A 15 6.289 -9.748 6.087 1.00 1.94 S ATOM 0 H CYS A 15 7.056 -7.331 4.327 1.00 0.89 H new ATOM 0 HA CYS A 15 7.812 -9.995 3.511 1.00 0.74 H new ATOM 0 HB2 CYS A 15 5.134 -8.773 4.234 1.00 0.86 H new ATOM 0 HB3 CYS A 15 5.435 -10.480 3.977 1.00 0.86 H new ATOM 260 N ASP A 16 6.500 -10.378 1.365 1.00 0.95 N ATOM 261 CA ASP A 16 6.028 -10.584 -0.003 1.00 1.14 C ATOM 262 C ASP A 16 4.577 -11.040 0.021 1.00 1.17 C ATOM 263 O ASP A 16 4.007 -11.263 1.083 1.00 1.14 O ATOM 264 CB ASP A 16 6.868 -11.674 -0.673 1.00 1.52 C ATOM 265 CG ASP A 16 8.160 -11.169 -1.257 1.00 2.05 C ATOM 266 OD1 ASP A 16 8.190 -10.045 -1.799 1.00 2.73 O ATOM 267 OD2 ASP A 16 9.120 -11.966 -1.232 1.00 2.85 O ATOM 0 H ASP A 16 6.708 -11.252 1.849 1.00 0.95 H new ATOM 0 HA ASP A 16 6.116 -9.648 -0.555 1.00 1.14 H new ATOM 0 HB2 ASP A 16 7.089 -12.451 0.059 1.00 1.52 H new ATOM 0 HB3 ASP A 16 6.279 -12.139 -1.464 1.00 1.52 H new ATOM 272 N SER A 17 3.969 -11.231 -1.153 1.00 1.41 N ATOM 273 CA SER A 17 2.635 -11.808 -1.224 1.00 1.62 C ATOM 274 C SER A 17 2.620 -13.189 -0.552 1.00 1.66 C ATOM 275 O SER A 17 3.671 -13.783 -0.328 1.00 1.71 O ATOM 276 CB SER A 17 2.163 -11.873 -2.672 1.00 1.95 C ATOM 277 OG SER A 17 2.906 -12.789 -3.442 1.00 2.32 O ATOM 0 H SER A 17 4.379 -10.995 -2.057 1.00 1.41 H new ATOM 0 HA SER A 17 1.937 -11.170 -0.682 1.00 1.62 H new ATOM 0 HB2 SER A 17 1.110 -12.154 -2.695 1.00 1.95 H new ATOM 0 HB3 SER A 17 2.238 -10.882 -3.120 1.00 1.95 H new ATOM 0 HG SER A 17 2.565 -12.796 -4.361 1.00 2.32 H new ATOM 283 N ASN A 18 1.429 -13.714 -0.243 1.00 1.83 N ATOM 284 CA ASN A 18 1.267 -15.008 0.424 1.00 1.98 C ATOM 285 C ASN A 18 2.156 -15.130 1.668 1.00 1.60 C ATOM 286 O ASN A 18 2.750 -16.178 1.923 1.00 1.87 O ATOM 287 CB ASN A 18 1.428 -16.189 -0.559 1.00 2.33 C ATOM 288 CG ASN A 18 2.797 -16.297 -1.231 1.00 2.94 C ATOM 289 OD1 ASN A 18 2.941 -15.974 -2.409 1.00 4.06 O ATOM 290 ND2 ASN A 18 3.817 -16.764 -0.524 1.00 3.66 N ATOM 0 H ASN A 18 0.545 -13.249 -0.451 1.00 1.83 H new ATOM 0 HA ASN A 18 0.240 -15.059 0.787 1.00 1.98 H new ATOM 0 HB2 ASN A 18 1.231 -17.117 -0.022 1.00 2.33 H new ATOM 0 HB3 ASN A 18 0.667 -16.101 -1.334 1.00 2.33 H new ATOM 0 HD21 ASN A 18 4.736 -16.859 -0.956 1.00 3.66 H new ATOM 0 HD22 ASN A 18 3.683 -17.028 0.452 1.00 3.66 H new ATOM 297 N GLU A 19 2.244 -14.056 2.458 1.00 1.93 N ATOM 298 CA GLU A 19 3.060 -14.004 3.662 1.00 1.62 C ATOM 299 C GLU A 19 2.391 -13.175 4.766 1.00 1.94 C ATOM 300 O GLU A 19 2.970 -12.980 5.829 1.00 3.24 O ATOM 301 CB GLU A 19 4.430 -13.425 3.259 1.00 1.50 C ATOM 302 CG GLU A 19 5.590 -13.785 4.188 1.00 1.77 C ATOM 303 CD GLU A 19 6.907 -13.701 3.443 1.00 2.82 C ATOM 304 OE1 GLU A 19 7.469 -12.590 3.370 1.00 4.24 O ATOM 305 OE2 GLU A 19 7.318 -14.758 2.909 1.00 3.54 O ATOM 0 H GLU A 19 1.741 -13.189 2.271 1.00 1.93 H new ATOM 0 HA GLU A 19 3.182 -15.003 4.081 1.00 1.62 H new ATOM 0 HB2 GLU A 19 4.671 -13.771 2.254 1.00 1.50 H new ATOM 0 HB3 GLU A 19 4.347 -12.339 3.212 1.00 1.50 H new ATOM 0 HG2 GLU A 19 5.604 -13.108 5.042 1.00 1.77 H new ATOM 0 HG3 GLU A 19 5.451 -14.792 4.581 1.00 1.77 H new ATOM 312 N GLY A 20 1.117 -12.813 4.608 1.00 1.89 N ATOM 313 CA GLY A 20 0.394 -12.015 5.590 1.00 2.31 C ATOM 314 C GLY A 20 0.356 -10.546 5.195 1.00 1.98 C ATOM 315 O GLY A 20 1.368 -9.853 5.272 1.00 3.13 O ATOM 0 H GLY A 20 0.559 -13.067 3.793 1.00 1.89 H new ATOM 0 HA2 GLY A 20 -0.624 -12.393 5.689 1.00 2.31 H new ATOM 0 HA3 GLY A 20 0.869 -12.118 6.566 1.00 2.31 H new ATOM 319 N GLY A 21 -0.814 -10.064 4.784 1.00 1.88 N ATOM 320 CA GLY A 21 -1.033 -8.681 4.400 1.00 1.70 C ATOM 321 C GLY A 21 -2.200 -8.634 3.417 1.00 2.11 C ATOM 322 O GLY A 21 -2.725 -9.678 3.037 1.00 2.70 O ATOM 0 H GLY A 21 -1.652 -10.641 4.709 1.00 1.88 H new ATOM 0 HA2 GLY A 21 -1.252 -8.074 5.278 1.00 1.70 H new ATOM 0 HA3 GLY A 21 -0.134 -8.267 3.942 1.00 1.70 H new ATOM 326 N GLU A 22 -2.594 -7.443 2.980 1.00 2.02 N ATOM 327 CA GLU A 22 -3.346 -7.252 1.749 1.00 2.13 C ATOM 328 C GLU A 22 -2.364 -6.556 0.817 1.00 1.53 C ATOM 329 O GLU A 22 -1.531 -5.780 1.291 1.00 1.48 O ATOM 330 CB GLU A 22 -4.573 -6.369 1.991 1.00 2.63 C ATOM 331 CG GLU A 22 -5.678 -7.087 2.785 1.00 3.41 C ATOM 332 CD GLU A 22 -6.840 -7.483 1.899 1.00 3.21 C ATOM 333 OE1 GLU A 22 -7.445 -6.580 1.285 1.00 3.87 O ATOM 334 OE2 GLU A 22 -7.154 -8.688 1.805 1.00 3.48 O ATOM 0 H GLU A 22 -2.397 -6.574 3.477 1.00 2.02 H new ATOM 0 HA GLU A 22 -3.721 -8.191 1.341 1.00 2.13 H new ATOM 0 HB2 GLU A 22 -4.269 -5.472 2.531 1.00 2.63 H new ATOM 0 HB3 GLU A 22 -4.975 -6.043 1.032 1.00 2.63 H new ATOM 0 HG2 GLU A 22 -5.264 -7.976 3.261 1.00 3.41 H new ATOM 0 HG3 GLU A 22 -6.035 -6.435 3.583 1.00 3.41 H new ATOM 341 N ARG A 23 -2.410 -6.846 -0.479 1.00 1.23 N ATOM 342 CA ARG A 23 -1.497 -6.196 -1.400 1.00 0.88 C ATOM 343 C ARG A 23 -2.143 -4.821 -1.597 1.00 0.74 C ATOM 344 O ARG A 23 -3.360 -4.736 -1.774 1.00 0.99 O ATOM 345 CB ARG A 23 -1.386 -7.050 -2.681 1.00 1.28 C ATOM 346 CG ARG A 23 -0.026 -7.755 -2.863 1.00 1.88 C ATOM 347 CD ARG A 23 0.059 -9.280 -2.607 1.00 3.78 C ATOM 348 NE ARG A 23 -0.033 -10.029 -3.882 1.00 4.27 N ATOM 349 CZ ARG A 23 -1.017 -10.853 -4.290 1.00 5.48 C ATOM 350 NH1 ARG A 23 -2.135 -11.019 -3.582 1.00 6.64 N ATOM 351 NH2 ARG A 23 -0.862 -11.550 -5.410 1.00 6.12 N ATOM 0 H ARG A 23 -3.055 -7.512 -0.904 1.00 1.23 H new ATOM 0 HA ARG A 23 -0.467 -6.087 -1.060 1.00 0.88 H new ATOM 0 HB2 ARG A 23 -2.173 -7.804 -2.669 1.00 1.28 H new ATOM 0 HB3 ARG A 23 -1.569 -6.412 -3.545 1.00 1.28 H new ATOM 0 HG2 ARG A 23 0.308 -7.572 -3.884 1.00 1.88 H new ATOM 0 HG3 ARG A 23 0.690 -7.268 -2.201 1.00 1.88 H new ATOM 0 HD2 ARG A 23 0.997 -9.518 -2.106 1.00 3.78 H new ATOM 0 HD3 ARG A 23 -0.746 -9.588 -1.939 1.00 3.78 H new ATOM 0 HE ARG A 23 0.745 -9.905 -4.531 1.00 4.27 H new ATOM 0 HH11 ARG A 23 -2.263 -10.514 -2.705 1.00 6.64 H new ATOM 0 HH12 ARG A 23 -2.862 -11.650 -3.918 1.00 6.64 H new ATOM 0 HH21 ARG A 23 -0.003 -11.459 -5.953 1.00 6.12 H new ATOM 0 HH22 ARG A 23 -1.602 -12.177 -5.727 1.00 6.12 H new ATOM 365 N ALA A 24 -1.369 -3.750 -1.481 1.00 0.65 N ATOM 366 CA ALA A 24 -1.864 -2.400 -1.276 1.00 0.56 C ATOM 367 C ALA A 24 -1.000 -1.442 -2.087 1.00 0.56 C ATOM 368 O ALA A 24 0.073 -1.826 -2.549 1.00 0.74 O ATOM 369 CB ALA A 24 -1.806 -2.068 0.216 1.00 0.64 C ATOM 0 H ALA A 24 -0.351 -3.801 -1.529 1.00 0.65 H new ATOM 0 HA ALA A 24 -2.899 -2.308 -1.606 1.00 0.56 H new ATOM 0 HB1 ALA A 24 -2.176 -1.056 0.378 1.00 0.64 H new ATOM 0 HB2 ALA A 24 -2.425 -2.774 0.770 1.00 0.64 H new ATOM 0 HB3 ALA A 24 -0.776 -2.138 0.564 1.00 0.64 H new ATOM 375 N TYR A 25 -1.458 -0.208 -2.280 1.00 0.52 N ATOM 376 CA TYR A 25 -0.788 0.780 -3.111 1.00 0.50 C ATOM 377 C TYR A 25 -0.629 2.054 -2.287 1.00 0.54 C ATOM 378 O TYR A 25 -1.583 2.512 -1.659 1.00 0.61 O ATOM 379 CB TYR A 25 -1.585 0.963 -4.410 1.00 0.50 C ATOM 380 CG TYR A 25 -1.541 -0.285 -5.274 1.00 0.54 C ATOM 381 CD1 TYR A 25 -2.333 -1.394 -4.927 1.00 0.75 C ATOM 382 CD2 TYR A 25 -0.544 -0.431 -6.256 1.00 0.58 C ATOM 383 CE1 TYR A 25 -2.016 -2.668 -5.420 1.00 1.07 C ATOM 384 CE2 TYR A 25 -0.337 -1.679 -6.866 1.00 0.76 C ATOM 385 CZ TYR A 25 -0.985 -2.816 -6.358 1.00 1.10 C ATOM 386 OH TYR A 25 -0.511 -4.058 -6.652 1.00 1.73 O ATOM 0 H TYR A 25 -2.319 0.136 -1.855 1.00 0.52 H new ATOM 0 HA TYR A 25 0.211 0.466 -3.414 1.00 0.50 H new ATOM 0 HB2 TYR A 25 -2.621 1.204 -4.171 1.00 0.50 H new ATOM 0 HB3 TYR A 25 -1.182 1.807 -4.969 1.00 0.50 H new ATOM 0 HD1 TYR A 25 -3.187 -1.264 -4.279 1.00 0.75 H new ATOM 0 HD2 TYR A 25 0.062 0.416 -6.541 1.00 0.58 H new ATOM 0 HE1 TYR A 25 -2.565 -3.533 -5.078 1.00 1.07 H new ATOM 0 HE2 TYR A 25 0.317 -1.764 -7.721 1.00 0.76 H new ATOM 0 HH TYR A 25 0.201 -3.986 -7.322 1.00 1.73 H new ATOM 396 N PHE A 26 0.595 2.575 -2.225 1.00 0.62 N ATOM 397 CA PHE A 26 0.965 3.740 -1.434 1.00 0.69 C ATOM 398 C PHE A 26 1.875 4.605 -2.274 1.00 0.71 C ATOM 399 O PHE A 26 2.304 4.187 -3.348 1.00 0.81 O ATOM 400 CB PHE A 26 1.709 3.326 -0.166 1.00 0.91 C ATOM 401 CG PHE A 26 0.802 2.779 0.899 1.00 1.01 C ATOM 402 CD1 PHE A 26 0.301 1.471 0.797 1.00 1.46 C ATOM 403 CD2 PHE A 26 0.432 3.594 1.980 1.00 1.41 C ATOM 404 CE1 PHE A 26 -0.411 0.921 1.868 1.00 1.49 C ATOM 405 CE2 PHE A 26 -0.341 3.060 3.015 1.00 1.49 C ATOM 406 CZ PHE A 26 -0.660 1.699 3.006 1.00 1.19 C ATOM 0 H PHE A 26 1.381 2.182 -2.743 1.00 0.62 H new ATOM 0 HA PHE A 26 0.063 4.278 -1.143 1.00 0.69 H new ATOM 0 HB2 PHE A 26 2.456 2.574 -0.420 1.00 0.91 H new ATOM 0 HB3 PHE A 26 2.246 4.188 0.230 1.00 0.91 H new ATOM 0 HD1 PHE A 26 0.464 0.894 -0.101 1.00 1.46 H new ATOM 0 HD2 PHE A 26 0.743 4.628 2.012 1.00 1.41 H new ATOM 0 HE1 PHE A 26 -0.767 -0.098 1.818 1.00 1.49 H new ATOM 0 HE2 PHE A 26 -0.689 3.695 3.816 1.00 1.49 H new ATOM 0 HZ PHE A 26 -1.101 1.245 3.881 1.00 1.19 H new ATOM 416 N ARG A 27 2.158 5.824 -1.817 1.00 0.76 N ATOM 417 CA ARG A 27 2.958 6.705 -2.638 1.00 0.83 C ATOM 418 C ARG A 27 4.367 6.149 -2.831 1.00 1.42 C ATOM 419 O ARG A 27 5.007 5.722 -1.873 1.00 2.11 O ATOM 420 CB ARG A 27 2.970 8.135 -2.093 1.00 1.40 C ATOM 421 CG ARG A 27 2.874 9.096 -3.282 1.00 1.66 C ATOM 422 CD ARG A 27 2.869 10.550 -2.829 1.00 2.05 C ATOM 423 NE ARG A 27 4.125 10.909 -2.158 1.00 2.72 N ATOM 424 CZ ARG A 27 4.235 11.857 -1.222 1.00 3.53 C ATOM 425 NH1 ARG A 27 3.202 12.649 -0.942 1.00 3.86 N ATOM 426 NH2 ARG A 27 5.396 11.960 -0.584 1.00 5.03 N ATOM 0 H ARG A 27 1.856 6.205 -0.920 1.00 0.76 H new ATOM 0 HA ARG A 27 2.492 6.753 -3.622 1.00 0.83 H new ATOM 0 HB2 ARG A 27 2.135 8.289 -1.410 1.00 1.40 H new ATOM 0 HB3 ARG A 27 3.883 8.319 -1.527 1.00 1.40 H new ATOM 0 HG2 ARG A 27 3.714 8.927 -3.956 1.00 1.66 H new ATOM 0 HG3 ARG A 27 1.965 8.887 -3.847 1.00 1.66 H new ATOM 0 HD2 ARG A 27 2.717 11.200 -3.691 1.00 2.05 H new ATOM 0 HD3 ARG A 27 2.032 10.718 -2.151 1.00 2.05 H new ATOM 0 HE ARG A 27 4.969 10.402 -2.424 1.00 2.72 H new ATOM 0 HH11 ARG A 27 2.321 12.534 -1.443 1.00 3.86 H new ATOM 0 HH12 ARG A 27 3.292 13.371 -0.227 1.00 3.86 H new ATOM 0 HH21 ARG A 27 6.163 11.329 -0.815 1.00 5.03 H new ATOM 0 HH22 ARG A 27 5.520 12.671 0.137 1.00 5.03 H new ATOM 440 N ASN A 28 4.839 6.199 -4.074 1.00 1.73 N ATOM 441 CA ASN A 28 6.159 5.757 -4.505 1.00 2.63 C ATOM 442 C ASN A 28 7.269 6.637 -3.913 1.00 2.39 C ATOM 443 O ASN A 28 7.024 7.509 -3.073 1.00 2.19 O ATOM 444 CB ASN A 28 6.222 5.819 -6.047 1.00 3.50 C ATOM 445 CG ASN A 28 6.546 7.220 -6.570 1.00 3.26 C ATOM 446 OD1 ASN A 28 7.256 7.402 -7.552 1.00 3.62 O ATOM 447 ND2 ASN A 28 6.116 8.264 -5.871 1.00 3.93 N ATOM 0 H ASN A 28 4.282 6.568 -4.845 1.00 1.73 H new ATOM 0 HA ASN A 28 6.317 4.738 -4.153 1.00 2.63 H new ATOM 0 HB2 ASN A 28 6.977 5.119 -6.404 1.00 3.50 H new ATOM 0 HB3 ASN A 28 5.266 5.494 -6.459 1.00 3.50 H new ATOM 0 HD21 ASN A 28 6.377 9.209 -6.153 1.00 3.93 H new ATOM 0 HD22 ASN A 28 5.525 8.121 -5.052 1.00 3.93 H new ATOM 454 N GLY A 29 8.468 6.522 -4.478 1.00 3.32 N ATOM 455 CA GLY A 29 9.546 7.469 -4.277 1.00 3.53 C ATOM 456 C GLY A 29 9.241 8.902 -4.738 1.00 2.35 C ATOM 457 O GLY A 29 9.409 9.828 -3.946 1.00 2.52 O ATOM 0 H GLY A 29 8.716 5.752 -5.099 1.00 3.32 H new ATOM 0 HA2 GLY A 29 9.799 7.490 -3.217 1.00 3.53 H new ATOM 0 HA3 GLY A 29 10.428 7.112 -4.808 1.00 3.53 H new ATOM 461 N LYS A 30 8.868 9.133 -6.005 1.00 1.99 N ATOM 462 CA LYS A 30 9.020 10.437 -6.650 1.00 2.01 C ATOM 463 C LYS A 30 7.725 11.018 -7.218 1.00 1.77 C ATOM 464 O LYS A 30 7.427 12.186 -6.969 1.00 2.40 O ATOM 465 CB LYS A 30 10.051 10.323 -7.772 1.00 3.05 C ATOM 466 CG LYS A 30 11.340 9.669 -7.267 1.00 3.67 C ATOM 467 CD LYS A 30 12.597 10.103 -8.029 1.00 4.91 C ATOM 468 CE LYS A 30 12.591 9.982 -9.565 1.00 5.64 C ATOM 469 NZ LYS A 30 11.604 9.039 -10.122 1.00 5.90 N ATOM 0 H LYS A 30 8.454 8.421 -6.607 1.00 1.99 H new ATOM 0 HA LYS A 30 9.344 11.125 -5.869 1.00 2.01 H new ATOM 0 HB2 LYS A 30 9.638 9.736 -8.592 1.00 3.05 H new ATOM 0 HB3 LYS A 30 10.273 11.314 -8.169 1.00 3.05 H new ATOM 0 HG2 LYS A 30 11.467 9.907 -6.211 1.00 3.67 H new ATOM 0 HG3 LYS A 30 11.239 8.586 -7.340 1.00 3.67 H new ATOM 0 HD2 LYS A 30 12.797 11.144 -7.777 1.00 4.91 H new ATOM 0 HD3 LYS A 30 13.435 9.517 -7.651 1.00 4.91 H new ATOM 0 HE2 LYS A 30 12.405 10.969 -9.989 1.00 5.64 H new ATOM 0 HE3 LYS A 30 13.585 9.676 -9.892 1.00 5.64 H new ATOM 0 HZ1 LYS A 30 11.982 8.614 -10.993 1.00 5.90 H new ATOM 0 HZ2 LYS A 30 11.409 8.290 -9.428 1.00 5.90 H new ATOM 0 HZ3 LYS A 30 10.723 9.547 -10.339 1.00 5.90 H new ATOM 483 N GLY A 31 6.980 10.265 -8.026 1.00 1.61 N ATOM 484 CA GLY A 31 5.838 10.820 -8.747 1.00 1.78 C ATOM 485 C GLY A 31 4.905 9.728 -9.254 1.00 1.60 C ATOM 486 O GLY A 31 4.571 9.683 -10.438 1.00 2.05 O ATOM 0 H GLY A 31 7.146 9.273 -8.197 1.00 1.61 H new ATOM 0 HA2 GLY A 31 5.287 11.494 -8.091 1.00 1.78 H new ATOM 0 HA3 GLY A 31 6.193 11.414 -9.589 1.00 1.78 H new ATOM 490 N GLY A 32 4.494 8.842 -8.356 1.00 1.33 N ATOM 491 CA GLY A 32 3.460 7.857 -8.607 1.00 1.28 C ATOM 492 C GLY A 32 3.093 7.149 -7.306 1.00 1.10 C ATOM 493 O GLY A 32 3.562 7.545 -6.237 1.00 1.24 O ATOM 0 H GLY A 32 4.881 8.790 -7.414 1.00 1.33 H new ATOM 0 HA2 GLY A 32 2.579 8.341 -9.029 1.00 1.28 H new ATOM 0 HA3 GLY A 32 3.808 7.130 -9.341 1.00 1.28 H new ATOM 497 N CYS A 33 2.279 6.098 -7.359 1.00 0.94 N ATOM 498 CA CYS A 33 2.095 5.200 -6.222 1.00 0.73 C ATOM 499 C CYS A 33 2.717 3.884 -6.594 1.00 1.03 C ATOM 500 O CYS A 33 2.523 3.471 -7.736 1.00 1.65 O ATOM 501 CB CYS A 33 0.637 4.949 -5.882 1.00 0.91 C ATOM 502 SG CYS A 33 -0.213 6.287 -5.039 1.00 1.19 S ATOM 0 H CYS A 33 1.733 5.846 -8.183 1.00 0.94 H new ATOM 0 HA CYS A 33 2.553 5.664 -5.349 1.00 0.73 H new ATOM 0 HB2 CYS A 33 0.101 4.729 -6.805 1.00 0.91 H new ATOM 0 HB3 CYS A 33 0.578 4.057 -5.259 1.00 0.91 H new ATOM 507 N ASP A 34 3.472 3.251 -5.698 1.00 1.03 N ATOM 508 CA ASP A 34 4.075 1.964 -6.028 1.00 1.58 C ATOM 509 C ASP A 34 3.316 0.871 -5.302 1.00 1.28 C ATOM 510 O ASP A 34 2.649 1.149 -4.299 1.00 1.46 O ATOM 511 CB ASP A 34 5.577 1.940 -5.711 1.00 2.35 C ATOM 512 CG ASP A 34 6.333 0.935 -6.560 1.00 3.21 C ATOM 513 OD1 ASP A 34 5.848 0.589 -7.659 1.00 4.21 O ATOM 514 OD2 ASP A 34 7.502 0.663 -6.226 1.00 3.53 O ATOM 0 H ASP A 34 3.677 3.598 -4.761 1.00 1.03 H new ATOM 0 HA ASP A 34 3.999 1.793 -7.102 1.00 1.58 H new ATOM 0 HB2 ASP A 34 5.995 2.934 -5.871 1.00 2.35 H new ATOM 0 HB3 ASP A 34 5.719 1.701 -4.657 1.00 2.35 H new ATOM 519 N SER A 35 3.385 -0.355 -5.811 1.00 1.73 N ATOM 520 CA SER A 35 2.742 -1.459 -5.125 1.00 1.51 C ATOM 521 C SER A 35 3.448 -1.697 -3.802 1.00 1.34 C ATOM 522 O SER A 35 4.583 -1.267 -3.605 1.00 1.76 O ATOM 523 CB SER A 35 2.697 -2.732 -5.975 1.00 1.46 C ATOM 524 OG SER A 35 2.923 -2.419 -7.344 1.00 2.29 O ATOM 0 H SER A 35 3.868 -0.601 -6.675 1.00 1.73 H new ATOM 0 HA SER A 35 1.702 -1.191 -4.939 1.00 1.51 H new ATOM 0 HB2 SER A 35 3.452 -3.437 -5.627 1.00 1.46 H new ATOM 0 HB3 SER A 35 1.729 -3.219 -5.861 1.00 1.46 H new ATOM 0 HG SER A 35 2.893 -3.241 -7.877 1.00 2.29 H new ATOM 530 N PHE A 36 2.737 -2.344 -2.899 1.00 1.22 N ATOM 531 CA PHE A 36 3.139 -2.563 -1.536 1.00 1.37 C ATOM 532 C PHE A 36 2.465 -3.813 -1.043 1.00 1.07 C ATOM 533 O PHE A 36 1.437 -4.227 -1.590 1.00 1.03 O ATOM 534 CB PHE A 36 2.636 -1.386 -0.682 1.00 2.24 C ATOM 535 CG PHE A 36 3.674 -0.555 0.018 1.00 1.34 C ATOM 536 CD1 PHE A 36 5.027 -0.569 -0.379 1.00 1.68 C ATOM 537 CD2 PHE A 36 3.310 0.075 1.218 1.00 2.20 C ATOM 538 CE1 PHE A 36 6.017 -0.262 0.559 1.00 2.45 C ATOM 539 CE2 PHE A 36 4.300 0.470 2.117 1.00 2.92 C ATOM 540 CZ PHE A 36 5.633 0.143 1.844 1.00 2.92 C ATOM 0 H PHE A 36 1.824 -2.746 -3.112 1.00 1.22 H new ATOM 0 HA PHE A 36 4.223 -2.651 -1.469 1.00 1.37 H new ATOM 0 HB2 PHE A 36 2.052 -0.727 -1.325 1.00 2.24 H new ATOM 0 HB3 PHE A 36 1.955 -1.782 0.072 1.00 2.24 H new ATOM 0 HD1 PHE A 36 5.295 -0.814 -1.396 1.00 1.68 H new ATOM 0 HD2 PHE A 36 2.269 0.253 1.444 1.00 2.20 H new ATOM 0 HE1 PHE A 36 7.062 -0.336 0.297 1.00 2.45 H new ATOM 0 HE2 PHE A 36 4.042 1.020 3.010 1.00 2.92 H new ATOM 0 HZ PHE A 36 6.371 0.203 2.630 1.00 2.92 H new ATOM 550 N TRP A 37 2.957 -4.342 0.063 1.00 1.29 N ATOM 551 CA TRP A 37 2.271 -5.297 0.825 1.00 1.31 C ATOM 552 C TRP A 37 2.778 -5.055 2.242 1.00 1.07 C ATOM 553 O TRP A 37 3.770 -4.354 2.443 1.00 1.37 O ATOM 554 CB TRP A 37 2.709 -6.598 0.214 1.00 1.53 C ATOM 555 CG TRP A 37 2.466 -7.718 1.099 1.00 2.39 C ATOM 556 CD1 TRP A 37 3.321 -8.091 2.048 1.00 3.87 C ATOM 557 CD2 TRP A 37 1.341 -8.595 1.152 1.00 3.24 C ATOM 558 NE1 TRP A 37 2.878 -9.303 2.555 1.00 5.64 N ATOM 559 CE2 TRP A 37 1.676 -9.689 1.970 1.00 5.26 C ATOM 560 CE3 TRP A 37 0.144 -8.651 0.443 1.00 2.59 C ATOM 561 CZ2 TRP A 37 0.936 -10.874 1.853 1.00 6.32 C ATOM 562 CZ3 TRP A 37 -0.724 -9.736 0.544 1.00 3.67 C ATOM 563 CH2 TRP A 37 -0.345 -10.851 1.296 1.00 5.60 C ATOM 0 H TRP A 37 3.871 -4.094 0.442 1.00 1.29 H new ATOM 0 HA TRP A 37 1.181 -5.272 0.845 1.00 1.31 H new ATOM 0 HB2 TRP A 37 2.178 -6.755 -0.725 1.00 1.53 H new ATOM 0 HB3 TRP A 37 3.771 -6.548 -0.025 1.00 1.53 H new ATOM 0 HD1 TRP A 37 4.199 -7.549 2.365 1.00 3.87 H new ATOM 0 HE1 TRP A 37 3.371 -9.843 3.266 1.00 5.64 H new ATOM 0 HE3 TRP A 37 -0.120 -7.828 -0.205 1.00 2.59 H new ATOM 0 HZ2 TRP A 37 1.358 -11.808 2.195 1.00 6.32 H new ATOM 0 HZ3 TRP A 37 -1.682 -9.715 0.045 1.00 3.67 H new ATOM 0 HH2 TRP A 37 -1.026 -11.676 1.443 1.00 5.60 H new ATOM 574 N ILE A 38 2.042 -5.569 3.210 1.00 0.92 N ATOM 575 CA ILE A 38 2.172 -5.225 4.608 1.00 1.01 C ATOM 576 C ILE A 38 3.090 -6.286 5.223 1.00 1.23 C ATOM 577 O ILE A 38 4.140 -6.582 4.661 1.00 2.79 O ATOM 578 CB ILE A 38 0.752 -5.132 5.219 1.00 1.08 C ATOM 579 CG1 ILE A 38 -0.210 -4.465 4.214 1.00 1.02 C ATOM 580 CG2 ILE A 38 0.788 -4.298 6.511 1.00 1.24 C ATOM 581 CD1 ILE A 38 -1.661 -4.382 4.628 1.00 1.14 C ATOM 0 H ILE A 38 1.313 -6.261 3.035 1.00 0.92 H new ATOM 0 HA ILE A 38 2.627 -4.253 4.799 1.00 1.01 H new ATOM 0 HB ILE A 38 0.403 -6.139 5.446 1.00 1.08 H new ATOM 0 HG12 ILE A 38 0.148 -3.454 4.018 1.00 1.02 H new ATOM 0 HG13 ILE A 38 -0.154 -5.012 3.273 1.00 1.02 H new ATOM 0 HG21 ILE A 38 -0.215 -4.238 6.933 1.00 1.24 H new ATOM 0 HG22 ILE A 38 1.457 -4.770 7.230 1.00 1.24 H new ATOM 0 HG23 ILE A 38 1.147 -3.294 6.286 1.00 1.24 H new ATOM 0 HD11 ILE A 38 -2.237 -3.894 3.841 1.00 1.14 H new ATOM 0 HD12 ILE A 38 -2.050 -5.387 4.793 1.00 1.14 H new ATOM 0 HD13 ILE A 38 -1.744 -3.805 5.549 1.00 1.14 H new ATOM 593 N CYS A 39 2.716 -6.878 6.354 1.00 1.07 N ATOM 594 CA CYS A 39 3.411 -8.018 6.936 1.00 0.92 C ATOM 595 C CYS A 39 2.417 -8.700 7.875 1.00 1.03 C ATOM 596 O CYS A 39 1.421 -8.066 8.229 1.00 1.27 O ATOM 597 CB CYS A 39 4.665 -7.542 7.691 1.00 1.17 C ATOM 598 SG CYS A 39 6.264 -7.804 6.883 1.00 1.38 S ATOM 0 H CYS A 39 1.909 -6.573 6.899 1.00 1.07 H new ATOM 0 HA CYS A 39 3.750 -8.717 6.172 1.00 0.92 H new ATOM 0 HB2 CYS A 39 4.556 -6.475 7.888 1.00 1.17 H new ATOM 0 HB3 CYS A 39 4.688 -8.044 8.658 1.00 1.17 H new ATOM 603 N PRO A 40 2.657 -9.951 8.307 1.00 1.12 N ATOM 604 CA PRO A 40 1.746 -10.669 9.185 1.00 1.37 C ATOM 605 C PRO A 40 1.625 -9.952 10.529 1.00 1.43 C ATOM 606 O PRO A 40 0.576 -9.991 11.171 1.00 1.62 O ATOM 607 CB PRO A 40 2.328 -12.078 9.334 1.00 1.58 C ATOM 608 CG PRO A 40 3.814 -11.902 9.047 1.00 1.60 C ATOM 609 CD PRO A 40 3.863 -10.726 8.075 1.00 1.20 C ATOM 0 HA PRO A 40 0.736 -10.716 8.778 1.00 1.37 H new ATOM 0 HB2 PRO A 40 2.160 -12.474 10.336 1.00 1.58 H new ATOM 0 HB3 PRO A 40 1.867 -12.775 8.634 1.00 1.58 H new ATOM 0 HG2 PRO A 40 4.375 -11.691 9.958 1.00 1.60 H new ATOM 0 HG3 PRO A 40 4.245 -12.802 8.608 1.00 1.60 H new ATOM 0 HD2 PRO A 40 4.753 -10.119 8.244 1.00 1.20 H new ATOM 0 HD3 PRO A 40 3.907 -11.076 7.044 1.00 1.20 H new ATOM 617 N GLU A 41 2.711 -9.290 10.933 1.00 1.40 N ATOM 618 CA GLU A 41 2.811 -8.441 12.088 1.00 1.55 C ATOM 619 C GLU A 41 1.609 -7.488 12.147 1.00 1.60 C ATOM 620 O GLU A 41 0.725 -7.632 12.990 1.00 2.05 O ATOM 621 CB GLU A 41 4.165 -7.720 11.946 1.00 1.62 C ATOM 622 CG GLU A 41 4.632 -7.065 13.238 1.00 1.98 C ATOM 623 CD GLU A 41 5.151 -8.098 14.214 1.00 2.49 C ATOM 624 OE1 GLU A 41 6.214 -8.677 13.924 1.00 3.10 O ATOM 625 OE2 GLU A 41 4.474 -8.330 15.236 1.00 3.41 O ATOM 0 H GLU A 41 3.591 -9.346 10.420 1.00 1.40 H new ATOM 0 HA GLU A 41 2.782 -8.988 13.030 1.00 1.55 H new ATOM 0 HB2 GLU A 41 4.918 -8.436 11.616 1.00 1.62 H new ATOM 0 HB3 GLU A 41 4.085 -6.960 11.169 1.00 1.62 H new ATOM 0 HG2 GLU A 41 5.416 -6.340 13.019 1.00 1.98 H new ATOM 0 HG3 GLU A 41 3.806 -6.515 13.690 1.00 1.98 H new ATOM 632 N ASP A 42 1.570 -6.503 11.250 1.00 1.32 N ATOM 633 CA ASP A 42 0.682 -5.360 11.390 1.00 1.44 C ATOM 634 C ASP A 42 -0.557 -5.545 10.518 1.00 1.36 C ATOM 635 O ASP A 42 -0.711 -4.914 9.474 1.00 1.72 O ATOM 636 CB ASP A 42 1.451 -4.061 11.114 1.00 1.69 C ATOM 637 CG ASP A 42 0.881 -2.931 11.943 1.00 2.59 C ATOM 638 OD1 ASP A 42 1.282 -2.826 13.118 1.00 3.20 O ATOM 639 OD2 ASP A 42 0.095 -2.125 11.412 1.00 3.46 O ATOM 0 H ASP A 42 2.151 -6.479 10.412 1.00 1.32 H new ATOM 0 HA ASP A 42 0.319 -5.287 12.415 1.00 1.44 H new ATOM 0 HB2 ASP A 42 2.507 -4.198 11.349 1.00 1.69 H new ATOM 0 HB3 ASP A 42 1.390 -3.812 10.055 1.00 1.69 H new ATOM 644 N HIS A 43 -1.464 -6.419 10.954 1.00 1.62 N ATOM 645 CA HIS A 43 -2.749 -6.683 10.322 1.00 1.89 C ATOM 646 C HIS A 43 -3.688 -5.513 10.613 1.00 2.27 C ATOM 647 O HIS A 43 -4.704 -5.613 11.304 1.00 3.38 O ATOM 648 CB HIS A 43 -3.303 -8.036 10.788 1.00 2.11 C ATOM 649 CG HIS A 43 -2.906 -9.196 9.914 1.00 1.93 C ATOM 650 ND1 HIS A 43 -3.705 -10.280 9.643 1.00 2.30 N ATOM 651 CD2 HIS A 43 -1.737 -9.360 9.216 1.00 1.82 C ATOM 652 CE1 HIS A 43 -3.021 -11.097 8.833 1.00 2.33 C ATOM 653 NE2 HIS A 43 -1.817 -10.581 8.532 1.00 2.10 N ATOM 0 H HIS A 43 -1.314 -6.983 11.791 1.00 1.62 H new ATOM 0 HA HIS A 43 -2.641 -6.759 9.240 1.00 1.89 H new ATOM 0 HB2 HIS A 43 -2.959 -8.227 11.805 1.00 2.11 H new ATOM 0 HB3 HIS A 43 -4.391 -7.978 10.825 1.00 2.11 H new ATOM 0 HD1 HIS A 43 -4.650 -10.435 9.996 1.00 2.30 H new ATOM 0 HD2 HIS A 43 -0.905 -8.672 9.197 1.00 1.82 H new ATOM 0 HE1 HIS A 43 -3.388 -12.045 8.469 1.00 2.33 H new ATOM 661 N THR A 44 -3.364 -4.390 9.996 1.00 1.72 N ATOM 662 CA THR A 44 -3.806 -3.045 10.317 1.00 1.80 C ATOM 663 C THR A 44 -5.196 -2.759 9.730 1.00 1.85 C ATOM 664 O THR A 44 -5.490 -1.635 9.319 1.00 1.93 O ATOM 665 CB THR A 44 -2.700 -2.132 9.749 1.00 1.79 C ATOM 666 OG1 THR A 44 -2.817 -0.784 10.142 1.00 1.91 O ATOM 667 CG2 THR A 44 -2.561 -2.192 8.226 1.00 1.76 C ATOM 0 H THR A 44 -2.735 -4.396 9.193 1.00 1.72 H new ATOM 0 HA THR A 44 -3.934 -2.882 11.387 1.00 1.80 H new ATOM 0 HB THR A 44 -1.795 -2.547 10.193 1.00 1.79 H new ATOM 0 HG1 THR A 44 -3.750 -0.497 10.052 1.00 1.91 H new ATOM 0 HG21 THR A 44 -1.763 -1.522 7.907 1.00 1.76 H new ATOM 0 HG22 THR A 44 -2.322 -3.211 7.922 1.00 1.76 H new ATOM 0 HG23 THR A 44 -3.499 -1.885 7.763 1.00 1.76 H new ATOM 675 N GLY A 45 -6.037 -3.788 9.615 1.00 1.94 N ATOM 676 CA GLY A 45 -7.276 -3.778 8.856 1.00 2.07 C ATOM 677 C GLY A 45 -6.972 -3.861 7.364 1.00 2.16 C ATOM 678 O GLY A 45 -7.502 -4.710 6.654 1.00 3.06 O ATOM 0 H GLY A 45 -5.861 -4.684 10.069 1.00 1.94 H new ATOM 0 HA2 GLY A 45 -7.903 -4.618 9.155 1.00 2.07 H new ATOM 0 HA3 GLY A 45 -7.837 -2.869 9.072 1.00 2.07 H new ATOM 682 N ALA A 46 -6.054 -3.012 6.915 1.00 1.55 N ATOM 683 CA ALA A 46 -5.537 -2.960 5.568 1.00 1.60 C ATOM 684 C ALA A 46 -6.623 -2.782 4.516 1.00 1.45 C ATOM 685 O ALA A 46 -6.738 -3.572 3.584 1.00 1.82 O ATOM 686 CB ALA A 46 -4.646 -4.161 5.289 1.00 2.17 C ATOM 0 H ALA A 46 -5.633 -2.307 7.520 1.00 1.55 H new ATOM 0 HA ALA A 46 -4.922 -2.063 5.494 1.00 1.60 H new ATOM 0 HB1 ALA A 46 -4.266 -4.103 4.269 1.00 2.17 H new ATOM 0 HB2 ALA A 46 -3.810 -4.164 5.988 1.00 2.17 H new ATOM 0 HB3 ALA A 46 -5.223 -5.078 5.410 1.00 2.17 H new ATOM 692 N ASP A 47 -7.350 -1.673 4.622 1.00 1.44 N ATOM 693 CA ASP A 47 -8.210 -1.218 3.544 1.00 1.78 C ATOM 694 C ASP A 47 -7.290 -0.705 2.440 1.00 1.86 C ATOM 695 O ASP A 47 -6.981 -1.452 1.513 1.00 3.50 O ATOM 696 CB ASP A 47 -9.190 -0.155 4.052 1.00 2.32 C ATOM 697 CG ASP A 47 -10.178 0.296 2.994 1.00 3.07 C ATOM 698 OD1 ASP A 47 -9.911 0.234 1.776 1.00 4.34 O ATOM 699 OD2 ASP A 47 -11.264 0.721 3.432 1.00 3.19 O ATOM 0 H ASP A 47 -7.358 -1.074 5.448 1.00 1.44 H new ATOM 0 HA ASP A 47 -8.833 -2.021 3.151 1.00 1.78 H new ATOM 0 HB2 ASP A 47 -9.738 -0.553 4.906 1.00 2.32 H new ATOM 0 HB3 ASP A 47 -8.628 0.709 4.408 1.00 2.32 H new ATOM 704 N TYR A 48 -6.789 0.523 2.598 1.00 0.94 N ATOM 705 CA TYR A 48 -5.824 1.147 1.703 1.00 0.92 C ATOM 706 C TYR A 48 -6.340 1.226 0.266 1.00 0.88 C ATOM 707 O TYR A 48 -7.428 0.752 -0.054 1.00 0.98 O ATOM 708 CB TYR A 48 -4.464 0.433 1.826 1.00 0.98 C ATOM 709 CG TYR A 48 -3.837 0.557 3.202 1.00 2.36 C ATOM 710 CD1 TYR A 48 -3.759 1.813 3.830 1.00 3.79 C ATOM 711 CD2 TYR A 48 -3.341 -0.577 3.867 1.00 2.92 C ATOM 712 CE1 TYR A 48 -3.396 1.904 5.183 1.00 5.23 C ATOM 713 CE2 TYR A 48 -2.892 -0.467 5.196 1.00 4.42 C ATOM 714 CZ TYR A 48 -3.019 0.752 5.884 1.00 5.41 C ATOM 715 OH TYR A 48 -2.820 0.812 7.230 1.00 6.88 O ATOM 0 H TYR A 48 -7.055 1.125 3.378 1.00 0.94 H new ATOM 0 HA TYR A 48 -5.679 2.184 2.006 1.00 0.92 H new ATOM 0 HB2 TYR A 48 -4.594 -0.623 1.589 1.00 0.98 H new ATOM 0 HB3 TYR A 48 -3.779 0.844 1.085 1.00 0.98 H new ATOM 0 HD1 TYR A 48 -3.979 2.710 3.270 1.00 3.79 H new ATOM 0 HD2 TYR A 48 -3.304 -1.530 3.360 1.00 2.92 H new ATOM 0 HE1 TYR A 48 -3.407 2.861 5.683 1.00 5.23 H new ATOM 0 HE2 TYR A 48 -2.449 -1.320 5.688 1.00 4.42 H new ATOM 0 HH TYR A 48 -3.397 1.504 7.616 1.00 6.88 H new ATOM 725 N TYR A 49 -5.589 1.883 -0.614 1.00 0.90 N ATOM 726 CA TYR A 49 -5.872 1.770 -2.035 1.00 0.87 C ATOM 727 C TYR A 49 -5.483 0.354 -2.461 1.00 0.89 C ATOM 728 O TYR A 49 -4.314 -0.017 -2.344 1.00 0.97 O ATOM 729 CB TYR A 49 -5.077 2.809 -2.820 1.00 0.88 C ATOM 730 CG TYR A 49 -5.310 4.248 -2.407 1.00 0.95 C ATOM 731 CD1 TYR A 49 -6.516 4.902 -2.719 1.00 1.14 C ATOM 732 CD2 TYR A 49 -4.279 4.965 -1.777 1.00 1.23 C ATOM 733 CE1 TYR A 49 -6.708 6.245 -2.345 1.00 1.39 C ATOM 734 CE2 TYR A 49 -4.464 6.308 -1.427 1.00 1.54 C ATOM 735 CZ TYR A 49 -5.681 6.946 -1.693 1.00 1.55 C ATOM 736 OH TYR A 49 -5.834 8.258 -1.356 1.00 1.97 O ATOM 0 H TYR A 49 -4.800 2.484 -0.374 1.00 0.90 H new ATOM 0 HA TYR A 49 -6.928 1.952 -2.236 1.00 0.87 H new ATOM 0 HB2 TYR A 49 -4.015 2.585 -2.716 1.00 0.88 H new ATOM 0 HB3 TYR A 49 -5.322 2.707 -3.877 1.00 0.88 H new ATOM 0 HD1 TYR A 49 -7.296 4.372 -3.246 1.00 1.14 H new ATOM 0 HD2 TYR A 49 -3.339 4.478 -1.562 1.00 1.23 H new ATOM 0 HE1 TYR A 49 -7.645 6.737 -2.560 1.00 1.39 H new ATOM 0 HE2 TYR A 49 -3.664 6.854 -0.950 1.00 1.54 H new ATOM 0 HH TYR A 49 -5.022 8.578 -0.911 1.00 1.97 H new ATOM 746 N SER A 50 -6.441 -0.450 -2.920 1.00 0.94 N ATOM 747 CA SER A 50 -6.178 -1.830 -3.297 1.00 1.06 C ATOM 748 C SER A 50 -5.661 -1.960 -4.733 1.00 1.06 C ATOM 749 O SER A 50 -5.309 -3.073 -5.132 1.00 1.18 O ATOM 750 CB SER A 50 -7.428 -2.686 -3.070 1.00 1.25 C ATOM 751 OG SER A 50 -8.551 -2.123 -3.719 1.00 1.25 O ATOM 0 H SER A 50 -7.412 -0.162 -3.039 1.00 0.94 H new ATOM 0 HA SER A 50 -5.379 -2.200 -2.654 1.00 1.06 H new ATOM 0 HB2 SER A 50 -7.255 -3.695 -3.444 1.00 1.25 H new ATOM 0 HB3 SER A 50 -7.626 -2.772 -2.002 1.00 1.25 H new ATOM 0 HG SER A 50 -9.337 -2.687 -3.562 1.00 1.25 H new ATOM 757 N SER A 51 -5.608 -0.882 -5.523 1.00 1.13 N ATOM 758 CA SER A 51 -5.081 -0.920 -6.876 1.00 1.21 C ATOM 759 C SER A 51 -4.177 0.287 -7.149 1.00 1.02 C ATOM 760 O SER A 51 -4.285 1.336 -6.509 1.00 0.95 O ATOM 761 CB SER A 51 -6.242 -1.012 -7.870 1.00 1.38 C ATOM 762 OG SER A 51 -6.934 0.213 -7.951 1.00 1.46 O ATOM 0 H SER A 51 -5.932 0.041 -5.233 1.00 1.13 H new ATOM 0 HA SER A 51 -4.457 -1.805 -6.998 1.00 1.21 H new ATOM 0 HB2 SER A 51 -5.862 -1.285 -8.854 1.00 1.38 H new ATOM 0 HB3 SER A 51 -6.927 -1.802 -7.562 1.00 1.38 H new ATOM 0 HG SER A 51 -7.670 0.131 -8.593 1.00 1.46 H new ATOM 768 N TYR A 52 -3.271 0.124 -8.114 1.00 0.98 N ATOM 769 CA TYR A 52 -2.328 1.153 -8.525 1.00 0.88 C ATOM 770 C TYR A 52 -3.050 2.406 -8.989 1.00 0.79 C ATOM 771 O TYR A 52 -2.789 3.495 -8.480 1.00 0.69 O ATOM 772 CB TYR A 52 -1.436 0.587 -9.640 1.00 0.97 C ATOM 773 CG TYR A 52 -0.571 1.600 -10.366 1.00 1.00 C ATOM 774 CD1 TYR A 52 0.710 1.920 -9.881 1.00 1.21 C ATOM 775 CD2 TYR A 52 -1.031 2.195 -11.557 1.00 1.26 C ATOM 776 CE1 TYR A 52 1.514 2.841 -10.577 1.00 1.49 C ATOM 777 CE2 TYR A 52 -0.245 3.151 -12.220 1.00 1.59 C ATOM 778 CZ TYR A 52 1.028 3.478 -11.727 1.00 1.65 C ATOM 779 OH TYR A 52 1.773 4.451 -12.324 1.00 2.10 O ATOM 0 H TYR A 52 -3.174 -0.745 -8.639 1.00 0.98 H new ATOM 0 HA TYR A 52 -1.711 1.438 -7.673 1.00 0.88 H new ATOM 0 HB2 TYR A 52 -0.787 -0.176 -9.209 1.00 0.97 H new ATOM 0 HB3 TYR A 52 -2.072 0.089 -10.372 1.00 0.97 H new ATOM 0 HD1 TYR A 52 1.076 1.459 -8.975 1.00 1.21 H new ATOM 0 HD2 TYR A 52 -1.992 1.915 -11.962 1.00 1.26 H new ATOM 0 HE1 TYR A 52 2.511 3.058 -10.223 1.00 1.49 H new ATOM 0 HE2 TYR A 52 -0.620 3.635 -13.110 1.00 1.59 H new ATOM 0 HH TYR A 52 1.549 5.321 -11.933 1.00 2.10 H new ATOM 789 N ARG A 53 -3.911 2.268 -9.997 1.00 0.90 N ATOM 790 CA ARG A 53 -4.537 3.435 -10.595 1.00 0.93 C ATOM 791 C ARG A 53 -5.349 4.198 -9.552 1.00 0.80 C ATOM 792 O ARG A 53 -5.316 5.426 -9.567 1.00 0.79 O ATOM 793 CB ARG A 53 -5.325 3.118 -11.872 1.00 1.22 C ATOM 794 CG ARG A 53 -6.229 1.887 -11.778 1.00 2.38 C ATOM 795 CD ARG A 53 -5.633 0.688 -12.526 1.00 3.95 C ATOM 796 NE ARG A 53 -6.475 -0.505 -12.329 1.00 5.06 N ATOM 797 CZ ARG A 53 -6.111 -1.631 -11.698 1.00 6.72 C ATOM 798 NH1 ARG A 53 -4.828 -1.878 -11.449 1.00 7.59 N ATOM 799 NH2 ARG A 53 -7.016 -2.522 -11.297 1.00 7.97 N ATOM 0 H ARG A 53 -4.184 1.375 -10.407 1.00 0.90 H new ATOM 0 HA ARG A 53 -3.740 4.096 -10.935 1.00 0.93 H new ATOM 0 HB2 ARG A 53 -5.937 3.983 -12.129 1.00 1.22 H new ATOM 0 HB3 ARG A 53 -4.620 2.972 -12.691 1.00 1.22 H new ATOM 0 HG2 ARG A 53 -6.379 1.625 -10.731 1.00 2.38 H new ATOM 0 HG3 ARG A 53 -7.210 2.123 -12.191 1.00 2.38 H new ATOM 0 HD2 ARG A 53 -5.555 0.916 -13.589 1.00 3.95 H new ATOM 0 HD3 ARG A 53 -4.623 0.492 -12.167 1.00 3.95 H new ATOM 0 HE ARG A 53 -7.422 -0.471 -12.707 1.00 5.06 H new ATOM 0 HH11 ARG A 53 -4.114 -1.209 -11.738 1.00 7.59 H new ATOM 0 HH12 ARG A 53 -4.558 -2.736 -10.969 1.00 7.59 H new ATOM 0 HH21 ARG A 53 -8.007 -2.354 -11.468 1.00 7.97 H new ATOM 0 HH22 ARG A 53 -6.718 -3.372 -10.819 1.00 7.97 H new ATOM 813 N ASP A 54 -6.023 3.503 -8.631 1.00 0.81 N ATOM 814 CA ASP A 54 -6.724 4.170 -7.543 1.00 0.80 C ATOM 815 C ASP A 54 -5.749 5.041 -6.771 1.00 0.64 C ATOM 816 O ASP A 54 -5.957 6.247 -6.668 1.00 0.67 O ATOM 817 CB ASP A 54 -7.359 3.171 -6.565 1.00 0.96 C ATOM 818 CG ASP A 54 -8.719 2.666 -6.979 1.00 1.40 C ATOM 819 OD1 ASP A 54 -9.006 2.534 -8.184 1.00 2.21 O ATOM 820 OD2 ASP A 54 -9.510 2.338 -6.075 1.00 2.17 O ATOM 0 H ASP A 54 -6.095 2.486 -8.621 1.00 0.81 H new ATOM 0 HA ASP A 54 -7.518 4.769 -7.989 1.00 0.80 H new ATOM 0 HB2 ASP A 54 -6.689 2.319 -6.450 1.00 0.96 H new ATOM 0 HB3 ASP A 54 -7.444 3.644 -5.587 1.00 0.96 H new ATOM 825 N CYS A 55 -4.689 4.446 -6.217 1.00 0.50 N ATOM 826 CA CYS A 55 -3.765 5.219 -5.393 1.00 0.36 C ATOM 827 C CYS A 55 -3.217 6.400 -6.170 1.00 0.37 C ATOM 828 O CYS A 55 -3.178 7.524 -5.672 1.00 0.45 O ATOM 829 CB CYS A 55 -2.617 4.348 -4.901 1.00 0.36 C ATOM 830 SG CYS A 55 -1.479 5.205 -3.789 1.00 0.74 S ATOM 0 H CYS A 55 -4.456 3.459 -6.321 1.00 0.50 H new ATOM 0 HA CYS A 55 -4.318 5.589 -4.529 1.00 0.36 H new ATOM 0 HB2 CYS A 55 -3.027 3.478 -4.387 1.00 0.36 H new ATOM 0 HB3 CYS A 55 -2.060 3.977 -5.761 1.00 0.36 H new ATOM 835 N PHE A 56 -2.805 6.127 -7.406 1.00 0.44 N ATOM 836 CA PHE A 56 -2.234 7.117 -8.290 1.00 0.52 C ATOM 837 C PHE A 56 -3.209 8.286 -8.425 1.00 0.57 C ATOM 838 O PHE A 56 -2.885 9.415 -8.076 1.00 0.64 O ATOM 839 CB PHE A 56 -1.883 6.471 -9.639 1.00 0.66 C ATOM 840 CG PHE A 56 -0.912 7.288 -10.467 1.00 0.83 C ATOM 841 CD1 PHE A 56 -1.357 8.438 -11.144 1.00 1.22 C ATOM 842 CD2 PHE A 56 0.451 6.935 -10.508 1.00 0.84 C ATOM 843 CE1 PHE A 56 -0.436 9.258 -11.814 1.00 1.49 C ATOM 844 CE2 PHE A 56 1.363 7.734 -11.219 1.00 1.00 C ATOM 845 CZ PHE A 56 0.927 8.916 -11.837 1.00 1.31 C ATOM 0 H PHE A 56 -2.863 5.196 -7.819 1.00 0.44 H new ATOM 0 HA PHE A 56 -1.304 7.511 -7.880 1.00 0.52 H new ATOM 0 HB2 PHE A 56 -1.455 5.485 -9.460 1.00 0.66 H new ATOM 0 HB3 PHE A 56 -2.799 6.322 -10.210 1.00 0.66 H new ATOM 0 HD1 PHE A 56 -2.407 8.690 -11.148 1.00 1.22 H new ATOM 0 HD2 PHE A 56 0.795 6.050 -9.993 1.00 0.84 H new ATOM 0 HE1 PHE A 56 -0.775 10.154 -12.313 1.00 1.49 H new ATOM 0 HE2 PHE A 56 2.399 7.438 -11.290 1.00 1.00 H new ATOM 0 HZ PHE A 56 1.638 9.562 -12.330 1.00 1.31 H new ATOM 855 N ASN A 57 -4.423 8.033 -8.907 1.00 0.67 N ATOM 856 CA ASN A 57 -5.339 9.126 -9.207 1.00 0.83 C ATOM 857 C ASN A 57 -5.836 9.785 -7.933 1.00 0.87 C ATOM 858 O ASN A 57 -6.236 10.950 -7.943 1.00 1.06 O ATOM 859 CB ASN A 57 -6.553 8.632 -10.007 1.00 1.01 C ATOM 860 CG ASN A 57 -6.265 8.328 -11.471 1.00 1.82 C ATOM 861 OD1 ASN A 57 -6.497 9.157 -12.349 1.00 2.68 O ATOM 862 ND2 ASN A 57 -5.779 7.134 -11.778 1.00 2.28 N ATOM 0 H ASN A 57 -4.789 7.100 -9.095 1.00 0.67 H new ATOM 0 HA ASN A 57 -4.783 9.850 -9.802 1.00 0.83 H new ATOM 0 HB2 ASN A 57 -6.943 7.732 -9.532 1.00 1.01 H new ATOM 0 HB3 ASN A 57 -7.338 9.386 -9.954 1.00 1.01 H new ATOM 0 HD21 ASN A 57 -5.593 6.894 -12.752 1.00 2.28 H new ATOM 0 HD22 ASN A 57 -5.591 6.455 -11.041 1.00 2.28 H new ATOM 869 N ALA A 58 -5.834 9.052 -6.826 1.00 0.81 N ATOM 870 CA ALA A 58 -6.254 9.611 -5.568 1.00 0.92 C ATOM 871 C ALA A 58 -5.200 10.587 -5.072 1.00 0.96 C ATOM 872 O ALA A 58 -5.551 11.645 -4.555 1.00 1.33 O ATOM 873 CB ALA A 58 -6.452 8.496 -4.546 1.00 0.93 C ATOM 0 H ALA A 58 -5.546 8.074 -6.784 1.00 0.81 H new ATOM 0 HA ALA A 58 -7.199 10.138 -5.703 1.00 0.92 H new ATOM 0 HB1 ALA A 58 -6.770 8.925 -3.596 1.00 0.93 H new ATOM 0 HB2 ALA A 58 -7.214 7.805 -4.905 1.00 0.93 H new ATOM 0 HB3 ALA A 58 -5.513 7.960 -4.406 1.00 0.93 H new ATOM 879 N CYS A 59 -3.927 10.206 -5.116 1.00 0.75 N ATOM 880 CA CYS A 59 -2.890 10.830 -4.299 1.00 0.85 C ATOM 881 C CYS A 59 -1.806 11.537 -5.111 1.00 0.85 C ATOM 882 O CYS A 59 -0.948 12.187 -4.509 1.00 1.04 O ATOM 883 CB CYS A 59 -2.288 9.770 -3.372 1.00 0.99 C ATOM 884 SG CYS A 59 -1.188 10.431 -2.099 1.00 1.65 S ATOM 0 H CYS A 59 -3.585 9.457 -5.718 1.00 0.75 H new ATOM 0 HA CYS A 59 -3.362 11.620 -3.715 1.00 0.85 H new ATOM 0 HB2 CYS A 59 -3.099 9.225 -2.888 1.00 0.99 H new ATOM 0 HB3 CYS A 59 -1.735 9.049 -3.975 1.00 0.99 H new ATOM 889 N ILE A 60 -1.804 11.418 -6.442 1.00 0.80 N ATOM 890 CA ILE A 60 -0.755 12.009 -7.264 1.00 0.88 C ATOM 891 C ILE A 60 -1.306 13.239 -7.975 1.00 1.09 C ATOM 892 O ILE A 60 -2.544 13.329 -8.091 1.00 1.76 O ATOM 893 CB ILE A 60 -0.174 10.958 -8.226 1.00 0.86 C ATOM 894 CG1 ILE A 60 0.293 9.712 -7.456 1.00 0.76 C ATOM 895 CG2 ILE A 60 0.975 11.540 -9.060 1.00 1.03 C ATOM 896 CD1 ILE A 60 1.444 9.967 -6.484 1.00 0.86 C ATOM 0 H ILE A 60 -2.519 10.917 -6.969 1.00 0.80 H new ATOM 0 HA ILE A 60 0.075 12.341 -6.641 1.00 0.88 H new ATOM 0 HB ILE A 60 -0.968 10.662 -8.911 1.00 0.86 H new ATOM 0 HG12 ILE A 60 -0.552 9.305 -6.901 1.00 0.76 H new ATOM 0 HG13 ILE A 60 0.600 8.951 -8.173 1.00 0.76 H new ATOM 0 HG21 ILE A 60 1.364 10.773 -9.729 1.00 1.03 H new ATOM 0 HG22 ILE A 60 0.608 12.382 -9.647 1.00 1.03 H new ATOM 0 HG23 ILE A 60 1.770 11.880 -8.397 1.00 1.03 H new ATOM 0 HD11 ILE A 60 1.710 9.036 -5.983 1.00 0.86 H new ATOM 0 HD12 ILE A 60 2.307 10.344 -7.033 1.00 0.86 H new ATOM 0 HD13 ILE A 60 1.137 10.703 -5.741 1.00 0.86 H new TER 908 ILE A 60