USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 420 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 8 TYR OH : rot 30:sc= -0.362 USER MOD Set 1.2: A 11 TYR OH : rot 49:sc= -0.988 USER MOD Single : A 1 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 1 GLN N :NH3+ -165:sc=-0.00583 (180deg=-0.236) USER MOD Single : A 3 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0159) USER MOD Single : A 5 LYS NZ :NH3+ -123:sc= -0.0312 (180deg=-0.973!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.395 X(o=-0.39,f=-0.85) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.41) USER MOD Single : A 21 GLN : amide:sc= -1.1 K(o=-1.1,f=-4.6!) USER MOD Single : A 23 ASN : amide:sc= 0.801 K(o=0.8,f=-4.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 165:sc=-0.000757 (180deg=-0.0832) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.00095) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0868 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -169:sc=-1.08e-05 (180deg=-0.197) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.63 K(o=-0.63,f=-5!) USER MOD Single : A 46 GLN : amide:sc= -1.67 K(o=-1.7,f=-3) USER MOD Single : A 51 TYR OH : rot 20:sc= -0.573 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 3.563 7.306 -1.583 1.00 0.00 N ATOM 2 CA GLN A 1 2.933 6.180 -0.904 1.00 0.00 C ATOM 3 C GLN A 1 2.935 4.939 -1.790 1.00 0.00 C ATOM 4 O GLN A 1 2.584 5.005 -2.968 1.00 0.00 O ATOM 5 CB GLN A 1 1.499 6.535 -0.505 1.00 0.00 C ATOM 6 CG GLN A 1 1.391 7.821 0.298 1.00 0.00 C ATOM 7 CD GLN A 1 0.020 8.009 0.916 1.00 0.00 C ATOM 8 OE1 GLN A 1 -0.952 7.376 0.504 1.00 0.00 O ATOM 9 NE2 GLN A 1 -0.065 8.883 1.913 1.00 0.00 N ATOM 0 H1 GLN A 1 3.780 8.051 -0.891 1.00 0.00 H new ATOM 0 H2 GLN A 1 4.443 6.989 -2.038 1.00 0.00 H new ATOM 0 H3 GLN A 1 2.916 7.682 -2.305 1.00 0.00 H new ATOM 0 HA GLN A 1 3.509 5.962 -0.005 1.00 0.00 H new ATOM 0 HB2 GLN A 1 0.892 6.627 -1.406 1.00 0.00 H new ATOM 0 HB3 GLN A 1 1.080 5.716 0.079 1.00 0.00 H new ATOM 0 HG2 GLN A 1 2.143 7.817 1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 1 1.613 8.669 -0.350 1.00 0.00 H new ATOM 0 HE21 GLN A 1 0.767 9.386 2.223 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -0.962 9.051 2.369 1.00 0.00 H new ATOM 18 N ASP A 2 3.333 3.809 -1.216 1.00 0.00 N ATOM 19 CA ASP A 2 3.380 2.552 -1.954 1.00 0.00 C ATOM 20 C ASP A 2 4.352 2.647 -3.127 1.00 0.00 C ATOM 21 O ASP A 2 4.002 3.141 -4.198 1.00 0.00 O ATOM 22 CB ASP A 2 1.986 2.180 -2.460 1.00 0.00 C ATOM 23 CG ASP A 2 1.785 0.681 -2.554 1.00 0.00 C ATOM 24 OD1 ASP A 2 1.774 0.015 -1.497 1.00 0.00 O ATOM 25 OD2 ASP A 2 1.637 0.172 -3.685 1.00 0.00 O ATOM 0 H ASP A 2 3.628 3.738 -0.242 1.00 0.00 H new ATOM 0 HA ASP A 2 3.731 1.774 -1.276 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.236 2.603 -1.792 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.828 2.627 -3.441 1.00 0.00 H new ATOM 30 N LYS A 3 5.574 2.170 -2.916 1.00 0.00 N ATOM 31 CA LYS A 3 6.597 2.199 -3.954 1.00 0.00 C ATOM 32 C LYS A 3 6.940 3.635 -4.339 1.00 0.00 C ATOM 33 O LYS A 3 6.172 4.303 -5.032 1.00 0.00 O ATOM 34 CB LYS A 3 6.123 1.429 -5.188 1.00 0.00 C ATOM 35 CG LYS A 3 7.244 1.063 -6.145 1.00 0.00 C ATOM 36 CD LYS A 3 7.241 -0.422 -6.467 1.00 0.00 C ATOM 37 CE LYS A 3 6.242 -0.752 -7.565 1.00 0.00 C ATOM 38 NZ LYS A 3 6.754 -0.376 -8.912 1.00 0.00 N ATOM 0 H LYS A 3 5.880 1.758 -2.034 1.00 0.00 H new ATOM 0 HA LYS A 3 7.494 1.723 -3.559 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.620 0.517 -4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.385 2.030 -5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.139 1.636 -7.066 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.203 1.339 -5.706 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.239 -0.730 -6.777 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.997 -0.990 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.020 -1.819 -7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.305 -0.228 -7.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.082 -0.693 -9.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.861 0.657 -8.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.677 -0.829 -9.072 1.00 0.00 H new ATOM 52 N CYS A 4 8.099 4.103 -3.887 1.00 0.00 N ATOM 53 CA CYS A 4 8.544 5.459 -4.184 1.00 0.00 C ATOM 54 C CYS A 4 8.500 5.729 -5.686 1.00 0.00 C ATOM 55 O CYS A 4 8.265 6.857 -6.118 1.00 0.00 O ATOM 56 CB CYS A 4 9.964 5.679 -3.657 1.00 0.00 C ATOM 57 SG CYS A 4 10.053 5.971 -1.861 1.00 0.00 S ATOM 0 H CYS A 4 8.747 3.563 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 4 7.867 6.154 -3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.571 4.808 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.405 6.531 -4.175 1.00 0.00 H new ATOM 62 N LYS A 5 8.727 4.685 -6.476 1.00 0.00 N ATOM 63 CA LYS A 5 8.712 4.807 -7.929 1.00 0.00 C ATOM 64 C LYS A 5 7.317 4.538 -8.483 1.00 0.00 C ATOM 65 O LYS A 5 6.605 3.657 -8.000 1.00 0.00 O ATOM 66 CB LYS A 5 9.717 3.836 -8.553 1.00 0.00 C ATOM 67 CG LYS A 5 11.166 4.203 -8.284 1.00 0.00 C ATOM 68 CD LYS A 5 12.100 3.564 -9.298 1.00 0.00 C ATOM 69 CE LYS A 5 13.258 2.851 -8.617 1.00 0.00 C ATOM 70 NZ LYS A 5 14.359 2.543 -9.572 1.00 0.00 N ATOM 0 H LYS A 5 8.924 3.744 -6.134 1.00 0.00 H new ATOM 0 HA LYS A 5 8.995 5.828 -8.186 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.528 2.834 -8.169 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.554 3.800 -9.630 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.280 5.287 -8.315 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.443 3.882 -7.280 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.544 2.854 -9.910 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.487 4.329 -9.970 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.642 3.473 -7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.900 1.926 -8.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.547 1.520 -9.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.081 2.839 -10.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 15.219 3.054 -9.287 1.00 0.00 H new ATOM 84 N LYS A 6 6.932 5.301 -9.500 1.00 0.00 N ATOM 85 CA LYS A 6 5.623 5.144 -10.123 1.00 0.00 C ATOM 86 C LYS A 6 5.758 4.935 -11.628 1.00 0.00 C ATOM 87 O LYS A 6 6.568 5.590 -12.285 1.00 0.00 O ATOM 88 CB LYS A 6 4.752 6.370 -9.843 1.00 0.00 C ATOM 89 CG LYS A 6 3.908 6.243 -8.587 1.00 0.00 C ATOM 90 CD LYS A 6 4.380 7.195 -7.500 1.00 0.00 C ATOM 91 CE LYS A 6 3.672 6.929 -6.180 1.00 0.00 C ATOM 92 NZ LYS A 6 2.736 8.030 -5.821 1.00 0.00 N ATOM 0 H LYS A 6 7.509 6.035 -9.911 1.00 0.00 H new ATOM 0 HA LYS A 6 5.147 4.263 -9.693 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.393 7.247 -9.753 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.095 6.541 -10.696 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.865 6.450 -8.826 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.953 5.218 -8.219 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.456 7.089 -7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.197 8.224 -7.811 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.121 5.991 -6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.412 6.809 -5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.273 7.811 -4.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.265 8.921 -5.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.014 8.128 -6.563 1.00 0.00 H new ATOM 106 N VAL A 7 4.959 4.021 -12.168 1.00 0.00 N ATOM 107 CA VAL A 7 4.987 3.729 -13.597 1.00 0.00 C ATOM 108 C VAL A 7 4.222 4.783 -14.389 1.00 0.00 C ATOM 109 O VAL A 7 3.137 5.207 -13.990 1.00 0.00 O ATOM 110 CB VAL A 7 4.389 2.341 -13.897 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.991 2.224 -13.310 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.371 2.084 -15.397 1.00 0.00 C ATOM 0 H VAL A 7 4.284 3.470 -11.638 1.00 0.00 H new ATOM 0 HA VAL A 7 6.033 3.740 -13.902 1.00 0.00 H new ATOM 0 HB VAL A 7 5.017 1.583 -13.429 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.585 1.237 -13.532 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.037 2.363 -12.230 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.348 2.988 -13.747 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.946 1.100 -15.592 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.766 2.845 -15.889 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.389 2.123 -15.785 1.00 0.00 H new ATOM 122 N TYR A 8 4.793 5.201 -15.512 1.00 0.00 N ATOM 123 CA TYR A 8 4.166 6.207 -16.360 1.00 0.00 C ATOM 124 C TYR A 8 2.962 5.626 -17.096 1.00 0.00 C ATOM 125 O TYR A 8 2.988 4.478 -17.539 1.00 0.00 O ATOM 126 CB TYR A 8 5.177 6.758 -17.368 1.00 0.00 C ATOM 127 CG TYR A 8 5.104 8.258 -17.540 1.00 0.00 C ATOM 128 CD1 TYR A 8 3.956 8.866 -18.033 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.184 9.068 -17.210 1.00 0.00 C ATOM 130 CE1 TYR A 8 3.886 10.236 -18.193 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.122 10.439 -17.365 1.00 0.00 C ATOM 132 CZ TYR A 8 4.971 11.019 -17.856 1.00 0.00 C ATOM 133 OH TYR A 8 4.906 12.384 -18.013 1.00 0.00 O ATOM 0 H TYR A 8 5.690 4.859 -15.857 1.00 0.00 H new ATOM 0 HA TYR A 8 3.821 7.020 -15.721 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.183 6.486 -17.047 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.011 6.281 -18.334 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.104 8.257 -18.296 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.087 8.618 -16.826 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.987 10.692 -18.580 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.970 11.054 -17.103 1.00 0.00 H new ATOM 0 HH TYR A 8 3.980 12.683 -17.899 1.00 0.00 H new ATOM 143 N GLU A 9 1.910 6.428 -17.223 1.00 0.00 N ATOM 144 CA GLU A 9 0.697 5.994 -17.905 1.00 0.00 C ATOM 145 C GLU A 9 1.034 5.261 -19.200 1.00 0.00 C ATOM 146 O GLU A 9 0.610 4.125 -19.412 1.00 0.00 O ATOM 147 CB GLU A 9 -0.204 7.194 -18.204 1.00 0.00 C ATOM 148 CG GLU A 9 -0.704 7.905 -16.958 1.00 0.00 C ATOM 149 CD GLU A 9 -2.213 7.850 -16.821 1.00 0.00 C ATOM 150 OE1 GLU A 9 -2.728 6.821 -16.335 1.00 0.00 O ATOM 151 OE2 GLU A 9 -2.880 8.836 -17.199 1.00 0.00 O ATOM 0 H GLU A 9 1.873 7.382 -16.863 1.00 0.00 H new ATOM 0 HA GLU A 9 0.166 5.306 -17.246 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.345 7.905 -18.822 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.060 6.858 -18.789 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.246 7.453 -16.078 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.383 8.946 -16.985 1.00 0.00 H new ATOM 158 N ASN A 10 1.798 5.920 -20.065 1.00 0.00 N ATOM 159 CA ASN A 10 2.191 5.333 -21.340 1.00 0.00 C ATOM 160 C ASN A 10 3.190 6.228 -22.067 1.00 0.00 C ATOM 161 O ASN A 10 2.861 7.343 -22.471 1.00 0.00 O ATOM 162 CB ASN A 10 0.961 5.103 -22.221 1.00 0.00 C ATOM 163 CG ASN A 10 0.097 6.344 -22.341 1.00 0.00 C ATOM 164 OD1 ASN A 10 0.316 7.184 -23.215 1.00 0.00 O ATOM 165 ND2 ASN A 10 -0.891 6.464 -21.463 1.00 0.00 N ATOM 0 H ASN A 10 2.157 6.861 -19.906 1.00 0.00 H new ATOM 0 HA ASN A 10 2.669 4.375 -21.137 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.282 4.789 -23.214 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.367 4.289 -21.806 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.506 7.277 -21.495 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.035 5.743 -20.756 1.00 0.00 H new ATOM 172 N TYR A 11 4.412 5.732 -22.229 1.00 0.00 N ATOM 173 CA TYR A 11 5.460 6.487 -22.905 1.00 0.00 C ATOM 174 C TYR A 11 6.023 5.701 -24.085 1.00 0.00 C ATOM 175 O TYR A 11 5.886 4.481 -24.174 1.00 0.00 O ATOM 176 CB TYR A 11 6.583 6.832 -21.925 1.00 0.00 C ATOM 177 CG TYR A 11 6.624 8.293 -21.540 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.453 8.998 -21.286 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.832 8.970 -21.432 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.486 10.334 -20.935 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.874 10.305 -21.080 1.00 0.00 C ATOM 182 CZ TYR A 11 6.698 10.983 -20.833 1.00 0.00 C ATOM 183 OH TYR A 11 6.736 12.313 -20.483 1.00 0.00 O ATOM 0 H TYR A 11 4.701 4.810 -21.901 1.00 0.00 H new ATOM 0 HA TYR A 11 5.021 7.410 -23.283 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.464 6.231 -21.024 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.539 6.555 -22.369 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.502 8.493 -21.364 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.755 8.443 -21.627 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.567 10.867 -20.742 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.822 10.815 -20.999 1.00 0.00 H new ATOM 0 HH TYR A 11 6.176 12.459 -19.692 1.00 0.00 H new ATOM 193 N PRO A 12 6.674 6.417 -25.014 1.00 0.00 N ATOM 194 CA PRO A 12 7.273 5.808 -26.206 1.00 0.00 C ATOM 195 C PRO A 12 8.490 4.953 -25.871 1.00 0.00 C ATOM 196 O PRO A 12 9.430 5.419 -25.226 1.00 0.00 O ATOM 197 CB PRO A 12 7.684 7.016 -27.053 1.00 0.00 C ATOM 198 CG PRO A 12 7.875 8.119 -26.070 1.00 0.00 C ATOM 199 CD PRO A 12 6.876 7.875 -24.973 1.00 0.00 C ATOM 0 HA PRO A 12 6.582 5.132 -26.710 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.601 6.817 -27.608 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.916 7.266 -27.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.892 8.120 -25.678 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.712 9.090 -26.537 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.255 8.201 -24.004 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.946 8.415 -25.149 1.00 0.00 H new ATOM 207 N VAL A 13 8.468 3.700 -26.314 1.00 0.00 N ATOM 208 CA VAL A 13 9.571 2.781 -26.062 1.00 0.00 C ATOM 209 C VAL A 13 10.828 3.213 -26.807 1.00 0.00 C ATOM 210 O VAL A 13 11.945 2.893 -26.400 1.00 0.00 O ATOM 211 CB VAL A 13 9.209 1.343 -26.479 1.00 0.00 C ATOM 212 CG1 VAL A 13 10.391 0.410 -26.263 1.00 0.00 C ATOM 213 CG2 VAL A 13 7.989 0.857 -25.712 1.00 0.00 C ATOM 0 H VAL A 13 7.698 3.298 -26.849 1.00 0.00 H new ATOM 0 HA VAL A 13 9.763 2.803 -24.989 1.00 0.00 H new ATOM 0 HB VAL A 13 8.966 1.342 -27.542 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.116 -0.601 -26.563 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.236 0.749 -26.862 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.669 0.413 -25.209 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.748 -0.161 -26.019 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.201 0.872 -24.643 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.142 1.510 -25.923 1.00 0.00 H new ATOM 223 N SER A 14 10.639 3.944 -27.901 1.00 0.00 N ATOM 224 CA SER A 14 11.758 4.419 -28.706 1.00 0.00 C ATOM 225 C SER A 14 12.617 5.402 -27.916 1.00 0.00 C ATOM 226 O SER A 14 13.831 5.230 -27.800 1.00 0.00 O ATOM 227 CB SER A 14 11.248 5.085 -29.986 1.00 0.00 C ATOM 228 OG SER A 14 12.027 4.702 -31.105 1.00 0.00 O ATOM 0 H SER A 14 9.721 4.220 -28.250 1.00 0.00 H new ATOM 0 HA SER A 14 12.372 3.559 -28.973 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.207 4.810 -30.153 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.277 6.169 -29.872 1.00 0.00 H new ATOM 0 HG SER A 14 11.680 5.139 -31.910 1.00 0.00 H new ATOM 234 N LYS A 15 11.979 6.434 -27.375 1.00 0.00 N ATOM 235 CA LYS A 15 12.681 7.445 -26.594 1.00 0.00 C ATOM 236 C LYS A 15 13.116 6.885 -25.244 1.00 0.00 C ATOM 237 O LYS A 15 14.074 7.368 -24.640 1.00 0.00 O ATOM 238 CB LYS A 15 11.788 8.670 -26.387 1.00 0.00 C ATOM 239 CG LYS A 15 11.746 9.602 -27.585 1.00 0.00 C ATOM 240 CD LYS A 15 10.924 10.847 -27.295 1.00 0.00 C ATOM 241 CE LYS A 15 9.657 10.886 -28.135 1.00 0.00 C ATOM 242 NZ LYS A 15 8.922 12.171 -27.971 1.00 0.00 N ATOM 0 H LYS A 15 10.975 6.592 -27.463 1.00 0.00 H new ATOM 0 HA LYS A 15 13.572 7.742 -27.148 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.775 8.337 -26.161 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.142 9.225 -25.518 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.761 9.891 -27.858 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.323 9.077 -28.441 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.662 10.873 -26.237 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.523 11.735 -27.497 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.913 10.746 -29.185 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.008 10.058 -27.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.065 12.158 -28.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.655 12.293 -26.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.532 12.960 -28.265 1.00 0.00 H new ATOM 256 N CYS A 16 12.407 5.863 -24.776 1.00 0.00 N ATOM 257 CA CYS A 16 12.720 5.236 -23.498 1.00 0.00 C ATOM 258 C CYS A 16 14.123 4.636 -23.515 1.00 0.00 C ATOM 259 O CYS A 16 14.760 4.493 -22.472 1.00 0.00 O ATOM 260 CB CYS A 16 11.693 4.150 -23.174 1.00 0.00 C ATOM 261 SG CYS A 16 11.060 4.210 -21.467 1.00 0.00 S ATOM 0 H CYS A 16 11.611 5.451 -25.264 1.00 0.00 H new ATOM 0 HA CYS A 16 12.682 6.005 -22.726 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.854 4.241 -23.864 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.145 3.174 -23.348 1.00 0.00 H new ATOM 266 N GLN A 17 14.597 4.289 -24.707 1.00 0.00 N ATOM 267 CA GLN A 17 15.925 3.704 -24.860 1.00 0.00 C ATOM 268 C GLN A 17 16.989 4.601 -24.236 1.00 0.00 C ATOM 269 O GLN A 17 18.057 4.132 -23.840 1.00 0.00 O ATOM 270 CB GLN A 17 16.237 3.475 -26.339 1.00 0.00 C ATOM 271 CG GLN A 17 15.878 2.081 -26.828 1.00 0.00 C ATOM 272 CD GLN A 17 16.594 1.710 -28.112 1.00 0.00 C ATOM 273 OE1 GLN A 17 16.040 1.838 -29.204 1.00 0.00 O ATOM 274 NE2 GLN A 17 17.832 1.247 -27.987 1.00 0.00 N ATOM 0 H GLN A 17 14.082 4.402 -25.580 1.00 0.00 H new ATOM 0 HA GLN A 17 15.935 2.745 -24.342 1.00 0.00 H new ATOM 0 HB2 GLN A 17 15.695 4.210 -26.934 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.300 3.648 -26.509 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.126 1.354 -26.055 1.00 0.00 H new ATOM 0 HG3 GLN A 17 14.801 2.022 -26.987 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.252 1.157 -27.062 1.00 0.00 H new ATOM 0 HE22 GLN A 17 18.363 0.981 -28.816 1.00 0.00 H new ATOM 283 N LEU A 18 16.692 5.893 -24.153 1.00 0.00 N ATOM 284 CA LEU A 18 17.624 6.857 -23.577 1.00 0.00 C ATOM 285 C LEU A 18 17.264 7.164 -22.128 1.00 0.00 C ATOM 286 O LEU A 18 16.132 7.541 -21.826 1.00 0.00 O ATOM 287 CB LEU A 18 17.627 8.147 -24.399 1.00 0.00 C ATOM 288 CG LEU A 18 17.894 7.989 -25.896 1.00 0.00 C ATOM 289 CD1 LEU A 18 17.903 9.345 -26.583 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.211 7.262 -26.129 1.00 0.00 C ATOM 0 H LEU A 18 15.814 6.298 -24.477 1.00 0.00 H new ATOM 0 HA LEU A 18 18.621 6.418 -23.598 1.00 0.00 H new ATOM 0 HB2 LEU A 18 16.662 8.637 -24.272 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.381 8.816 -23.985 1.00 0.00 H new ATOM 0 HG LEU A 18 17.091 7.392 -26.328 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.095 9.212 -27.648 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.936 9.829 -26.446 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.685 9.968 -26.149 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.385 7.158 -27.200 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.025 7.833 -25.683 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.167 6.274 -25.671 1.00 0.00 H new ATOM 302 N ALA A 19 18.235 7.003 -21.235 1.00 0.00 N ATOM 303 CA ALA A 19 18.021 7.268 -19.817 1.00 0.00 C ATOM 304 C ALA A 19 17.788 8.753 -19.565 1.00 0.00 C ATOM 305 O ALA A 19 16.878 9.132 -18.829 1.00 0.00 O ATOM 306 CB ALA A 19 19.207 6.772 -19.003 1.00 0.00 C ATOM 0 H ALA A 19 19.178 6.690 -21.468 1.00 0.00 H new ATOM 0 HA ALA A 19 17.127 6.729 -19.503 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.034 6.976 -17.946 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.326 5.699 -19.150 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.112 7.285 -19.328 1.00 0.00 H new ATOM 312 N ASN A 20 18.616 9.590 -20.181 1.00 0.00 N ATOM 313 CA ASN A 20 18.500 11.036 -20.022 1.00 0.00 C ATOM 314 C ASN A 20 17.115 11.519 -20.440 1.00 0.00 C ATOM 315 O ASN A 20 16.676 12.596 -20.037 1.00 0.00 O ATOM 316 CB ASN A 20 19.572 11.748 -20.849 1.00 0.00 C ATOM 317 CG ASN A 20 20.919 11.055 -20.770 1.00 0.00 C ATOM 318 OD1 ASN A 20 21.313 10.336 -21.688 1.00 0.00 O ATOM 319 ND2 ASN A 20 21.631 11.269 -19.670 1.00 0.00 N ATOM 0 H ASN A 20 19.374 9.293 -20.795 1.00 0.00 H new ATOM 0 HA ASN A 20 18.646 11.274 -18.968 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.252 11.796 -21.890 1.00 0.00 H new ATOM 0 HB3 ASN A 20 19.674 12.775 -20.499 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.545 10.829 -19.560 1.00 0.00 H new ATOM 0 HD22 ASN A 20 21.264 11.873 -18.935 1.00 0.00 H new ATOM 326 N GLN A 21 16.432 10.716 -21.249 1.00 0.00 N ATOM 327 CA GLN A 21 15.097 11.062 -21.721 1.00 0.00 C ATOM 328 C GLN A 21 14.053 10.805 -20.639 1.00 0.00 C ATOM 329 O GLN A 21 13.301 11.703 -20.261 1.00 0.00 O ATOM 330 CB GLN A 21 14.754 10.262 -22.978 1.00 0.00 C ATOM 331 CG GLN A 21 15.073 10.994 -24.272 1.00 0.00 C ATOM 332 CD GLN A 21 13.881 11.753 -24.822 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.397 11.463 -25.916 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.400 12.732 -24.063 1.00 0.00 N ATOM 0 H GLN A 21 16.781 9.821 -21.591 1.00 0.00 H new ATOM 0 HA GLN A 21 15.089 12.125 -21.962 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.301 9.320 -22.959 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.693 10.015 -22.963 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.894 11.690 -24.098 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.416 10.276 -25.016 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.832 12.938 -23.162 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.599 13.277 -24.381 1.00 0.00 H new ATOM 343 N CYS A 22 14.012 9.572 -20.145 1.00 0.00 N ATOM 344 CA CYS A 22 13.061 9.195 -19.107 1.00 0.00 C ATOM 345 C CYS A 22 13.168 10.129 -17.905 1.00 0.00 C ATOM 346 O CYS A 22 12.159 10.586 -17.369 1.00 0.00 O ATOM 347 CB CYS A 22 13.300 7.749 -18.667 1.00 0.00 C ATOM 348 SG CYS A 22 11.822 6.920 -18.000 1.00 0.00 S ATOM 0 H CYS A 22 14.627 8.817 -20.447 1.00 0.00 H new ATOM 0 HA CYS A 22 12.057 9.280 -19.522 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.670 7.178 -19.518 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.084 7.736 -17.909 1.00 0.00 H new ATOM 353 N ASN A 23 14.399 10.407 -17.487 1.00 0.00 N ATOM 354 CA ASN A 23 14.638 11.286 -16.348 1.00 0.00 C ATOM 355 C ASN A 23 14.189 12.711 -16.657 1.00 0.00 C ATOM 356 O ASN A 23 13.418 13.306 -15.904 1.00 0.00 O ATOM 357 CB ASN A 23 16.122 11.277 -15.974 1.00 0.00 C ATOM 358 CG ASN A 23 16.359 11.704 -14.538 1.00 0.00 C ATOM 359 OD1 ASN A 23 16.328 10.882 -13.622 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.597 12.994 -14.336 1.00 0.00 N ATOM 0 H ASN A 23 15.245 10.037 -17.919 1.00 0.00 H new ATOM 0 HA ASN A 23 14.055 10.915 -15.505 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.526 10.276 -16.124 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.667 11.943 -16.643 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.764 13.340 -13.391 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.613 13.639 -15.126 1.00 0.00 H new ATOM 367 N TYR A 24 14.676 13.251 -17.769 1.00 0.00 N ATOM 368 CA TYR A 24 14.326 14.607 -18.176 1.00 0.00 C ATOM 369 C TYR A 24 12.813 14.768 -18.292 1.00 0.00 C ATOM 370 O TYR A 24 12.241 15.740 -17.798 1.00 0.00 O ATOM 371 CB TYR A 24 14.990 14.948 -19.511 1.00 0.00 C ATOM 372 CG TYR A 24 14.767 16.377 -19.951 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.304 17.438 -19.233 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.017 16.667 -21.085 1.00 0.00 C ATOM 375 CE1 TYR A 24 15.102 18.745 -19.630 1.00 0.00 C ATOM 376 CE2 TYR A 24 13.811 17.971 -21.490 1.00 0.00 C ATOM 377 CZ TYR A 24 14.356 19.007 -20.760 1.00 0.00 C ATOM 378 OH TYR A 24 14.152 20.307 -21.160 1.00 0.00 O ATOM 0 H TYR A 24 15.314 12.771 -18.404 1.00 0.00 H new ATOM 0 HA TYR A 24 14.688 15.294 -17.411 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.061 14.764 -19.432 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.607 14.276 -20.279 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.890 17.237 -18.348 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.588 15.859 -21.659 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.526 19.558 -19.059 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.226 18.179 -22.374 1.00 0.00 H new ATOM 0 HH TYR A 24 13.607 20.317 -21.974 1.00 0.00 H new ATOM 388 N ASP A 25 12.171 13.807 -18.948 1.00 0.00 N ATOM 389 CA ASP A 25 10.725 13.839 -19.129 1.00 0.00 C ATOM 390 C ASP A 25 10.006 13.650 -17.796 1.00 0.00 C ATOM 391 O ASP A 25 9.135 14.440 -17.430 1.00 0.00 O ATOM 392 CB ASP A 25 10.288 12.756 -20.116 1.00 0.00 C ATOM 393 CG ASP A 25 9.275 13.265 -21.123 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.520 14.200 -20.785 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.238 12.728 -22.250 1.00 0.00 O ATOM 0 H ASP A 25 12.630 12.996 -19.363 1.00 0.00 H new ATOM 0 HA ASP A 25 10.456 14.816 -19.532 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.162 12.376 -20.645 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.860 11.918 -19.566 1.00 0.00 H new ATOM 400 N CYS A 26 10.377 12.597 -17.075 1.00 0.00 N ATOM 401 CA CYS A 26 9.767 12.302 -15.784 1.00 0.00 C ATOM 402 C CYS A 26 9.872 13.501 -14.846 1.00 0.00 C ATOM 403 O CYS A 26 8.910 13.859 -14.166 1.00 0.00 O ATOM 404 CB CYS A 26 10.437 11.083 -15.147 1.00 0.00 C ATOM 405 SG CYS A 26 9.956 10.790 -13.414 1.00 0.00 S ATOM 0 H CYS A 26 11.097 11.934 -17.363 1.00 0.00 H new ATOM 0 HA CYS A 26 8.712 12.084 -15.950 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.192 10.199 -15.735 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.519 11.209 -15.196 1.00 0.00 H new ATOM 410 N LYS A 27 11.048 14.119 -14.814 1.00 0.00 N ATOM 411 CA LYS A 27 11.281 15.279 -13.962 1.00 0.00 C ATOM 412 C LYS A 27 10.691 16.540 -14.586 1.00 0.00 C ATOM 413 O LYS A 27 10.760 17.623 -14.004 1.00 0.00 O ATOM 414 CB LYS A 27 12.780 15.469 -13.722 1.00 0.00 C ATOM 415 CG LYS A 27 13.098 16.336 -12.515 1.00 0.00 C ATOM 416 CD LYS A 27 14.209 17.327 -12.819 1.00 0.00 C ATOM 417 CE LYS A 27 13.650 18.688 -13.207 1.00 0.00 C ATOM 418 NZ LYS A 27 13.091 19.413 -12.033 1.00 0.00 N ATOM 0 H LYS A 27 11.855 13.835 -15.369 1.00 0.00 H new ATOM 0 HA LYS A 27 10.786 15.102 -13.007 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.245 14.492 -13.590 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.227 15.917 -14.609 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.202 16.875 -12.207 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.393 15.703 -11.678 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.853 17.432 -11.946 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.829 16.943 -13.629 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.438 19.288 -13.663 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.872 18.560 -13.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.955 20.415 -12.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.176 18.994 -11.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.750 19.337 -11.232 1.00 0.00 H new ATOM 432 N LEU A 28 10.111 16.391 -15.772 1.00 0.00 N ATOM 433 CA LEU A 28 9.508 17.518 -16.475 1.00 0.00 C ATOM 434 C LEU A 28 7.990 17.505 -16.324 1.00 0.00 C ATOM 435 O LEU A 28 7.387 18.499 -15.918 1.00 0.00 O ATOM 436 CB LEU A 28 9.885 17.482 -17.957 1.00 0.00 C ATOM 437 CG LEU A 28 9.217 18.531 -18.845 1.00 0.00 C ATOM 438 CD1 LEU A 28 9.577 19.933 -18.379 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.617 18.331 -20.300 1.00 0.00 C ATOM 0 H LEU A 28 10.046 15.501 -16.267 1.00 0.00 H new ATOM 0 HA LEU A 28 9.891 18.437 -16.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.965 17.600 -18.039 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.641 16.495 -18.349 1.00 0.00 H new ATOM 0 HG LEU A 28 8.137 18.411 -18.766 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.092 20.666 -19.023 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.240 20.073 -17.352 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.658 20.066 -18.427 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.132 19.087 -20.918 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.699 18.423 -20.396 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.307 17.339 -20.630 1.00 0.00 H new ATOM 451 N ASP A 29 7.378 16.372 -16.652 1.00 0.00 N ATOM 452 CA ASP A 29 5.931 16.227 -16.550 1.00 0.00 C ATOM 453 C ASP A 29 5.524 15.815 -15.139 1.00 0.00 C ATOM 454 O ASP A 29 4.622 16.405 -14.543 1.00 0.00 O ATOM 455 CB ASP A 29 5.428 15.196 -17.561 1.00 0.00 C ATOM 456 CG ASP A 29 4.922 15.836 -18.839 1.00 0.00 C ATOM 457 OD1 ASP A 29 5.277 17.006 -19.096 1.00 0.00 O ATOM 458 OD2 ASP A 29 4.172 15.169 -19.581 1.00 0.00 O ATOM 0 H ASP A 29 7.862 15.541 -16.991 1.00 0.00 H new ATOM 0 HA ASP A 29 5.477 17.193 -16.772 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.234 14.503 -17.800 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.627 14.610 -17.110 1.00 0.00 H new ATOM 463 N LYS A 30 6.194 14.797 -14.608 1.00 0.00 N ATOM 464 CA LYS A 30 5.904 14.305 -13.267 1.00 0.00 C ATOM 465 C LYS A 30 6.686 15.090 -12.218 1.00 0.00 C ATOM 466 O LYS A 30 6.376 15.034 -11.028 1.00 0.00 O ATOM 467 CB LYS A 30 6.243 12.816 -13.163 1.00 0.00 C ATOM 468 CG LYS A 30 5.721 11.991 -14.327 1.00 0.00 C ATOM 469 CD LYS A 30 4.786 10.891 -13.855 1.00 0.00 C ATOM 470 CE LYS A 30 3.783 10.510 -14.933 1.00 0.00 C ATOM 471 NZ LYS A 30 2.470 10.113 -14.355 1.00 0.00 N ATOM 0 H LYS A 30 6.942 14.297 -15.087 1.00 0.00 H new ATOM 0 HA LYS A 30 4.839 14.443 -13.079 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.325 12.702 -13.104 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.830 12.422 -12.235 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.196 12.640 -15.028 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.559 11.551 -14.867 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.368 10.014 -13.572 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.254 11.222 -12.963 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.641 11.352 -15.611 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.182 9.687 -15.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.815 9.861 -15.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.600 9.294 -13.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.076 10.907 -13.810 1.00 0.00 H new ATOM 485 N HIS A 31 7.700 15.822 -12.668 1.00 0.00 N ATOM 486 CA HIS A 31 8.525 16.620 -11.768 1.00 0.00 C ATOM 487 C HIS A 31 9.104 15.756 -10.651 1.00 0.00 C ATOM 488 O HIS A 31 9.398 16.247 -9.562 1.00 0.00 O ATOM 489 CB HIS A 31 7.705 17.764 -11.171 1.00 0.00 C ATOM 490 CG HIS A 31 8.398 19.091 -11.229 1.00 0.00 C ATOM 491 ND1 HIS A 31 8.785 19.788 -10.104 1.00 0.00 N ATOM 492 CD2 HIS A 31 8.773 19.848 -12.286 1.00 0.00 C ATOM 493 CE1 HIS A 31 9.367 20.916 -10.466 1.00 0.00 C ATOM 494 NE2 HIS A 31 9.374 20.977 -11.786 1.00 0.00 N ATOM 0 H HIS A 31 7.970 15.879 -13.650 1.00 0.00 H new ATOM 0 HA HIS A 31 9.350 17.037 -12.345 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.756 17.835 -11.702 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.472 17.530 -10.132 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.627 19.609 -13.329 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.769 21.662 -9.797 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.762 21.738 -12.343 1.00 0.00 H new ATOM 502 N ALA A 32 9.263 14.466 -10.930 1.00 0.00 N ATOM 503 CA ALA A 32 9.807 13.534 -9.950 1.00 0.00 C ATOM 504 C ALA A 32 11.305 13.748 -9.762 1.00 0.00 C ATOM 505 O ALA A 32 11.986 14.256 -10.653 1.00 0.00 O ATOM 506 CB ALA A 32 9.526 12.100 -10.373 1.00 0.00 C ATOM 0 H ALA A 32 9.023 14.043 -11.827 1.00 0.00 H new ATOM 0 HA ALA A 32 9.317 13.722 -8.995 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.938 11.415 -9.632 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.449 11.948 -10.449 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.989 11.909 -11.341 1.00 0.00 H new ATOM 512 N ARG A 33 11.812 13.358 -8.597 1.00 0.00 N ATOM 513 CA ARG A 33 13.229 13.509 -8.291 1.00 0.00 C ATOM 514 C ARG A 33 14.091 12.922 -9.406 1.00 0.00 C ATOM 515 O ARG A 33 15.129 13.481 -9.761 1.00 0.00 O ATOM 516 CB ARG A 33 13.562 12.828 -6.963 1.00 0.00 C ATOM 517 CG ARG A 33 13.234 13.676 -5.745 1.00 0.00 C ATOM 518 CD ARG A 33 12.101 13.070 -4.932 1.00 0.00 C ATOM 519 NE ARG A 33 12.169 13.455 -3.525 1.00 0.00 N ATOM 520 CZ ARG A 33 13.014 12.914 -2.655 1.00 0.00 C ATOM 521 NH1 ARG A 33 13.858 11.969 -3.045 1.00 0.00 N ATOM 522 NH2 ARG A 33 13.015 13.318 -1.391 1.00 0.00 N ATOM 0 H ARG A 33 11.262 12.935 -7.849 1.00 0.00 H new ATOM 0 HA ARG A 33 13.446 14.574 -8.209 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.014 11.888 -6.899 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.623 12.580 -6.948 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.121 13.773 -5.119 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.957 14.681 -6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.145 13.388 -5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.138 11.984 -5.013 1.00 0.00 H new ATOM 0 HE ARG A 33 11.533 14.179 -3.192 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.860 11.656 -4.016 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.506 11.555 -2.374 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.367 14.044 -1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.664 12.902 -0.723 1.00 0.00 H new ATOM 536 N SER A 34 13.654 11.792 -9.952 1.00 0.00 N ATOM 537 CA SER A 34 14.388 11.127 -11.023 1.00 0.00 C ATOM 538 C SER A 34 13.462 10.232 -11.841 1.00 0.00 C ATOM 539 O SER A 34 12.270 10.124 -11.553 1.00 0.00 O ATOM 540 CB SER A 34 15.536 10.298 -10.444 1.00 0.00 C ATOM 541 OG SER A 34 15.449 10.221 -9.032 1.00 0.00 O ATOM 0 H SER A 34 12.796 11.318 -9.671 1.00 0.00 H new ATOM 0 HA SER A 34 14.798 11.894 -11.680 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.513 9.294 -10.868 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.489 10.743 -10.729 1.00 0.00 H new ATOM 0 HG SER A 34 16.193 9.685 -8.687 1.00 0.00 H new ATOM 547 N GLY A 35 14.020 9.591 -12.863 1.00 0.00 N ATOM 548 CA GLY A 35 13.231 8.714 -13.709 1.00 0.00 C ATOM 549 C GLY A 35 14.088 7.890 -14.649 1.00 0.00 C ATOM 550 O GLY A 35 14.999 8.415 -15.288 1.00 0.00 O ATOM 0 H GLY A 35 15.004 9.663 -13.121 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.639 8.047 -13.083 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.529 9.311 -14.291 1.00 0.00 H new ATOM 554 N GLU A 36 13.797 6.596 -14.733 1.00 0.00 N ATOM 555 CA GLU A 36 14.551 5.699 -15.601 1.00 0.00 C ATOM 556 C GLU A 36 13.619 4.729 -16.321 1.00 0.00 C ATOM 557 O GLU A 36 12.433 4.635 -16.001 1.00 0.00 O ATOM 558 CB GLU A 36 15.587 4.919 -14.789 1.00 0.00 C ATOM 559 CG GLU A 36 16.929 5.623 -14.679 1.00 0.00 C ATOM 560 CD GLU A 36 17.150 6.249 -13.316 1.00 0.00 C ATOM 561 OE1 GLU A 36 16.151 6.607 -12.658 1.00 0.00 O ATOM 562 OE2 GLU A 36 18.323 6.381 -12.907 1.00 0.00 O ATOM 0 H GLU A 36 13.045 6.145 -14.211 1.00 0.00 H new ATOM 0 HA GLU A 36 15.065 6.304 -16.347 1.00 0.00 H new ATOM 0 HB2 GLU A 36 15.195 4.744 -13.787 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.735 3.942 -15.248 1.00 0.00 H new ATOM 0 HG2 GLU A 36 17.727 4.909 -14.880 1.00 0.00 H new ATOM 0 HG3 GLU A 36 16.993 6.396 -15.444 1.00 0.00 H new ATOM 569 N CYS A 37 14.163 4.009 -17.297 1.00 0.00 N ATOM 570 CA CYS A 37 13.382 3.046 -18.064 1.00 0.00 C ATOM 571 C CYS A 37 13.808 1.617 -17.739 1.00 0.00 C ATOM 572 O CYS A 37 14.991 1.341 -17.538 1.00 0.00 O ATOM 573 CB CYS A 37 13.541 3.309 -19.563 1.00 0.00 C ATOM 574 SG CYS A 37 12.464 4.631 -20.204 1.00 0.00 S ATOM 0 H CYS A 37 15.142 4.075 -17.575 1.00 0.00 H new ATOM 0 HA CYS A 37 12.334 3.165 -17.790 1.00 0.00 H new ATOM 0 HB2 CYS A 37 14.579 3.570 -19.767 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.331 2.388 -20.107 1.00 0.00 H new ATOM 579 N PHE A 38 12.836 0.713 -17.690 1.00 0.00 N ATOM 580 CA PHE A 38 13.109 -0.688 -17.389 1.00 0.00 C ATOM 581 C PHE A 38 12.648 -1.589 -18.530 1.00 0.00 C ATOM 582 O PHE A 38 11.964 -1.143 -19.451 1.00 0.00 O ATOM 583 CB PHE A 38 12.414 -1.097 -16.089 1.00 0.00 C ATOM 584 CG PHE A 38 12.979 -0.425 -14.870 1.00 0.00 C ATOM 585 CD1 PHE A 38 14.344 -0.217 -14.747 1.00 0.00 C ATOM 586 CD2 PHE A 38 12.146 0.000 -13.848 1.00 0.00 C ATOM 587 CE1 PHE A 38 14.866 0.400 -13.626 1.00 0.00 C ATOM 588 CE2 PHE A 38 12.662 0.619 -12.725 1.00 0.00 C ATOM 589 CZ PHE A 38 14.024 0.820 -12.614 1.00 0.00 C ATOM 0 H PHE A 38 11.852 0.925 -17.855 1.00 0.00 H new ATOM 0 HA PHE A 38 14.186 -0.805 -17.270 1.00 0.00 H new ATOM 0 HB2 PHE A 38 11.352 -0.862 -16.164 1.00 0.00 H new ATOM 0 HB3 PHE A 38 12.493 -2.177 -15.968 1.00 0.00 H new ATOM 0 HD1 PHE A 38 15.007 -0.541 -15.536 1.00 0.00 H new ATOM 0 HD2 PHE A 38 11.080 -0.154 -13.930 1.00 0.00 H new ATOM 0 HE1 PHE A 38 15.932 0.554 -13.541 1.00 0.00 H new ATOM 0 HE2 PHE A 38 12.001 0.945 -11.935 1.00 0.00 H new ATOM 0 HZ PHE A 38 14.430 1.304 -11.738 1.00 0.00 H new ATOM 599 N TYR A 39 13.029 -2.860 -18.463 1.00 0.00 N ATOM 600 CA TYR A 39 12.659 -3.825 -19.492 1.00 0.00 C ATOM 601 C TYR A 39 11.495 -4.696 -19.028 1.00 0.00 C ATOM 602 O TYR A 39 11.694 -5.736 -18.399 1.00 0.00 O ATOM 603 CB TYR A 39 13.857 -4.704 -19.851 1.00 0.00 C ATOM 604 CG TYR A 39 14.405 -4.445 -21.236 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.557 -4.349 -22.333 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.770 -4.295 -21.448 1.00 0.00 C ATOM 607 CE1 TYR A 39 14.054 -4.113 -23.601 1.00 0.00 C ATOM 608 CE2 TYR A 39 16.275 -4.057 -22.712 1.00 0.00 C ATOM 609 CZ TYR A 39 15.413 -3.968 -23.785 1.00 0.00 C ATOM 610 OH TYR A 39 15.911 -3.731 -25.046 1.00 0.00 O ATOM 0 H TYR A 39 13.594 -3.246 -17.707 1.00 0.00 H new ATOM 0 HA TYR A 39 12.345 -3.272 -20.377 1.00 0.00 H new ATOM 0 HB2 TYR A 39 14.649 -4.541 -19.120 1.00 0.00 H new ATOM 0 HB3 TYR A 39 13.564 -5.751 -19.775 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.492 -4.461 -22.192 1.00 0.00 H new ATOM 0 HD2 TYR A 39 16.448 -4.366 -20.610 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.382 -4.043 -24.443 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.339 -3.941 -22.859 1.00 0.00 H new ATOM 0 HH TYR A 39 16.887 -3.653 -25.003 1.00 0.00 H new ATOM 620 N LYS A 40 10.279 -4.264 -19.343 1.00 0.00 N ATOM 621 CA LYS A 40 9.081 -5.003 -18.961 1.00 0.00 C ATOM 622 C LYS A 40 8.655 -5.958 -20.072 1.00 0.00 C ATOM 623 O LYS A 40 9.243 -5.969 -21.152 1.00 0.00 O ATOM 624 CB LYS A 40 7.940 -4.035 -18.640 1.00 0.00 C ATOM 625 CG LYS A 40 7.865 -3.649 -17.173 1.00 0.00 C ATOM 626 CD LYS A 40 9.018 -2.744 -16.774 1.00 0.00 C ATOM 627 CE LYS A 40 10.109 -3.518 -16.050 1.00 0.00 C ATOM 628 NZ LYS A 40 10.276 -3.057 -14.644 1.00 0.00 N ATOM 0 H LYS A 40 10.097 -3.405 -19.862 1.00 0.00 H new ATOM 0 HA LYS A 40 9.313 -5.588 -18.071 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.061 -3.132 -19.239 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.995 -4.490 -18.936 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.920 -3.143 -16.977 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.878 -4.549 -16.558 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.435 -2.271 -17.663 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.649 -1.945 -16.131 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.866 -4.581 -16.057 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.052 -3.403 -16.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.142 -3.471 -14.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.347 -2.020 -14.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.456 -3.358 -14.080 1.00 0.00 H new ATOM 642 N GLU A 41 7.627 -6.756 -19.798 1.00 0.00 N ATOM 643 CA GLU A 41 7.123 -7.713 -20.775 1.00 0.00 C ATOM 644 C GLU A 41 8.262 -8.535 -21.370 1.00 0.00 C ATOM 645 O GLU A 41 9.361 -8.587 -20.817 1.00 0.00 O ATOM 646 CB GLU A 41 6.367 -6.987 -21.890 1.00 0.00 C ATOM 647 CG GLU A 41 5.391 -5.940 -21.381 1.00 0.00 C ATOM 648 CD GLU A 41 4.176 -5.790 -22.277 1.00 0.00 C ATOM 649 OE1 GLU A 41 4.346 -5.797 -23.514 1.00 0.00 O ATOM 650 OE2 GLU A 41 3.055 -5.667 -21.740 1.00 0.00 O ATOM 0 H GLU A 41 7.128 -6.758 -18.908 1.00 0.00 H new ATOM 0 HA GLU A 41 6.439 -8.390 -20.263 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.087 -6.508 -22.554 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.823 -7.720 -22.486 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.066 -6.210 -20.376 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.901 -4.980 -21.304 1.00 0.00 H new ATOM 657 N LYS A 42 7.992 -9.178 -22.501 1.00 0.00 N ATOM 658 CA LYS A 42 8.993 -9.998 -23.174 1.00 0.00 C ATOM 659 C LYS A 42 10.001 -9.126 -23.916 1.00 0.00 C ATOM 660 O LYS A 42 11.211 -9.312 -23.785 1.00 0.00 O ATOM 661 CB LYS A 42 8.319 -10.961 -24.153 1.00 0.00 C ATOM 662 CG LYS A 42 8.591 -12.425 -23.850 1.00 0.00 C ATOM 663 CD LYS A 42 9.977 -12.841 -24.314 1.00 0.00 C ATOM 664 CE LYS A 42 10.948 -12.941 -23.147 1.00 0.00 C ATOM 665 NZ LYS A 42 12.097 -13.836 -23.456 1.00 0.00 N ATOM 0 H LYS A 42 7.087 -9.147 -22.971 1.00 0.00 H new ATOM 0 HA LYS A 42 9.524 -10.573 -22.416 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.243 -10.789 -24.136 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.662 -10.738 -25.163 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.497 -12.599 -22.778 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.841 -13.045 -24.341 1.00 0.00 H new ATOM 0 HD2 LYS A 42 9.918 -13.803 -24.823 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.351 -12.119 -25.039 1.00 0.00 H new ATOM 0 HE2 LYS A 42 11.319 -11.947 -22.897 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.422 -13.315 -22.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 12.735 -13.877 -22.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 11.745 -14.791 -23.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 12.614 -13.466 -24.279 1.00 0.00 H new ATOM 679 N ARG A 43 9.495 -8.174 -24.693 1.00 0.00 N ATOM 680 CA ARG A 43 10.352 -7.274 -25.455 1.00 0.00 C ATOM 681 C ARG A 43 9.979 -5.818 -25.194 1.00 0.00 C ATOM 682 O ARG A 43 10.841 -4.940 -25.172 1.00 0.00 O ATOM 683 CB ARG A 43 10.246 -7.579 -26.951 1.00 0.00 C ATOM 684 CG ARG A 43 10.673 -8.991 -27.316 1.00 0.00 C ATOM 685 CD ARG A 43 11.140 -9.075 -28.761 1.00 0.00 C ATOM 686 NE ARG A 43 10.078 -9.530 -29.654 1.00 0.00 N ATOM 687 CZ ARG A 43 9.696 -10.798 -29.755 1.00 0.00 C ATOM 688 NH1 ARG A 43 10.285 -11.732 -29.021 1.00 0.00 N ATOM 689 NH2 ARG A 43 8.721 -11.134 -30.590 1.00 0.00 N ATOM 0 H ARG A 43 8.496 -8.006 -24.811 1.00 0.00 H new ATOM 0 HA ARG A 43 11.381 -7.431 -25.131 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.216 -7.425 -27.272 1.00 0.00 H new ATOM 0 HB3 ARG A 43 10.861 -6.868 -27.503 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.477 -9.312 -26.653 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.839 -9.676 -27.161 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.492 -8.096 -29.086 1.00 0.00 H new ATOM 0 HD3 ARG A 43 11.988 -9.757 -28.829 1.00 0.00 H new ATOM 0 HE ARG A 43 9.604 -8.836 -30.232 1.00 0.00 H new ATOM 0 HH11 ARG A 43 11.034 -11.478 -28.377 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.989 -12.705 -29.101 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.264 -10.418 -31.155 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.428 -12.108 -30.667 1.00 0.00 H new ATOM 703 N ASN A 44 8.688 -5.569 -24.998 1.00 0.00 N ATOM 704 CA ASN A 44 8.201 -4.219 -24.739 1.00 0.00 C ATOM 705 C ASN A 44 9.030 -3.539 -23.654 1.00 0.00 C ATOM 706 O ASN A 44 9.739 -4.200 -22.894 1.00 0.00 O ATOM 707 CB ASN A 44 6.729 -4.257 -24.323 1.00 0.00 C ATOM 708 CG ASN A 44 6.069 -2.894 -24.407 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.565 -1.992 -25.084 1.00 0.00 O ATOM 710 ND2 ASN A 44 4.945 -2.737 -23.718 1.00 0.00 N ATOM 0 H ASN A 44 7.961 -6.284 -25.014 1.00 0.00 H new ATOM 0 HA ASN A 44 8.298 -3.643 -25.659 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.192 -4.958 -24.962 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.652 -4.633 -23.303 1.00 0.00 H new ATOM 0 HD21 ASN A 44 4.457 -1.842 -23.736 1.00 0.00 H new ATOM 0 HD22 ASN A 44 4.570 -3.512 -23.171 1.00 0.00 H new ATOM 717 N LEU A 45 8.937 -2.216 -23.588 1.00 0.00 N ATOM 718 CA LEU A 45 9.678 -1.446 -22.595 1.00 0.00 C ATOM 719 C LEU A 45 8.751 -0.503 -21.834 1.00 0.00 C ATOM 720 O LEU A 45 7.689 -0.129 -22.330 1.00 0.00 O ATOM 721 CB LEU A 45 10.795 -0.647 -23.270 1.00 0.00 C ATOM 722 CG LEU A 45 12.018 -0.340 -22.405 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.272 -0.265 -23.262 1.00 0.00 C ATOM 724 CD2 LEU A 45 11.816 0.958 -21.638 1.00 0.00 C ATOM 0 H LEU A 45 8.356 -1.654 -24.210 1.00 0.00 H new ATOM 0 HA LEU A 45 10.118 -2.145 -21.884 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.127 -1.197 -24.151 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.378 0.296 -23.622 1.00 0.00 H new ATOM 0 HG LEU A 45 12.142 -1.149 -21.685 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.132 -0.046 -22.630 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.426 -1.219 -23.766 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.158 0.524 -24.006 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.696 1.161 -21.028 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.666 1.777 -22.342 1.00 0.00 H new ATOM 0 HD23 LEU A 45 10.941 0.868 -20.994 1.00 0.00 H new ATOM 736 N GLN A 46 9.163 -0.121 -20.630 1.00 0.00 N ATOM 737 CA GLN A 46 8.369 0.779 -19.801 1.00 0.00 C ATOM 738 C GLN A 46 9.253 1.831 -19.139 1.00 0.00 C ATOM 739 O GLN A 46 10.457 1.631 -18.976 1.00 0.00 O ATOM 740 CB GLN A 46 7.610 -0.011 -18.734 1.00 0.00 C ATOM 741 CG GLN A 46 6.158 -0.278 -19.093 1.00 0.00 C ATOM 742 CD GLN A 46 5.527 -1.345 -18.219 1.00 0.00 C ATOM 743 OE1 GLN A 46 5.428 -2.507 -18.612 1.00 0.00 O ATOM 744 NE2 GLN A 46 5.096 -0.953 -17.026 1.00 0.00 N ATOM 0 H GLN A 46 10.041 -0.420 -20.207 1.00 0.00 H new ATOM 0 HA GLN A 46 7.651 1.287 -20.445 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.116 -0.962 -18.570 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.648 0.537 -17.792 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.589 0.647 -18.999 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.096 -0.586 -20.137 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.199 0.021 -16.741 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.662 -1.626 -16.394 1.00 0.00 H new ATOM 753 N CYS A 47 8.649 2.952 -18.761 1.00 0.00 N ATOM 754 CA CYS A 47 9.380 4.036 -18.117 1.00 0.00 C ATOM 755 C CYS A 47 8.786 4.356 -16.748 1.00 0.00 C ATOM 756 O CYS A 47 7.644 4.804 -16.645 1.00 0.00 O ATOM 757 CB CYS A 47 9.359 5.287 -18.999 1.00 0.00 C ATOM 758 SG CYS A 47 11.002 5.804 -19.593 1.00 0.00 S ATOM 0 H CYS A 47 7.654 3.134 -18.890 1.00 0.00 H new ATOM 0 HA CYS A 47 10.412 3.713 -17.979 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.715 5.102 -19.859 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.913 6.107 -18.437 1.00 0.00 H new ATOM 763 N ILE A 48 9.569 4.121 -15.701 1.00 0.00 N ATOM 764 CA ILE A 48 9.122 4.385 -14.339 1.00 0.00 C ATOM 765 C ILE A 48 9.819 5.611 -13.759 1.00 0.00 C ATOM 766 O ILE A 48 10.996 5.854 -14.027 1.00 0.00 O ATOM 767 CB ILE A 48 9.379 3.178 -13.418 1.00 0.00 C ATOM 768 CG1 ILE A 48 8.830 1.898 -14.052 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.750 3.410 -12.052 1.00 0.00 C ATOM 770 CD1 ILE A 48 8.842 0.708 -13.119 1.00 0.00 C ATOM 0 H ILE A 48 10.516 3.748 -15.770 1.00 0.00 H new ATOM 0 HA ILE A 48 8.049 4.571 -14.390 1.00 0.00 H new ATOM 0 HB ILE A 48 10.455 3.064 -13.287 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.808 2.077 -14.386 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.418 1.660 -14.938 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.940 2.548 -11.413 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.184 4.301 -11.598 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.675 3.547 -12.165 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.439 -0.163 -13.635 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.865 0.503 -12.805 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.230 0.926 -12.244 1.00 0.00 H new ATOM 782 N CYS A 49 9.086 6.379 -12.960 1.00 0.00 N ATOM 783 CA CYS A 49 9.633 7.580 -12.340 1.00 0.00 C ATOM 784 C CYS A 49 10.221 7.263 -10.967 1.00 0.00 C ATOM 785 O CYS A 49 10.176 6.121 -10.510 1.00 0.00 O ATOM 786 CB CYS A 49 8.549 8.651 -12.208 1.00 0.00 C ATOM 787 SG CYS A 49 8.334 9.679 -13.696 1.00 0.00 S ATOM 0 H CYS A 49 8.111 6.191 -12.727 1.00 0.00 H new ATOM 0 HA CYS A 49 10.431 7.958 -12.980 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.601 8.166 -11.974 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.793 9.297 -11.365 1.00 0.00 H new ATOM 792 N ASP A 50 10.771 8.282 -10.316 1.00 0.00 N ATOM 793 CA ASP A 50 11.366 8.114 -8.995 1.00 0.00 C ATOM 794 C ASP A 50 11.021 9.292 -8.090 1.00 0.00 C ATOM 795 O ASP A 50 11.016 10.443 -8.526 1.00 0.00 O ATOM 796 CB ASP A 50 12.884 7.971 -9.111 1.00 0.00 C ATOM 797 CG ASP A 50 13.494 7.280 -7.908 1.00 0.00 C ATOM 798 OD1 ASP A 50 12.804 7.172 -6.873 1.00 0.00 O ATOM 799 OD2 ASP A 50 14.663 6.848 -8.001 1.00 0.00 O ATOM 0 H ASP A 50 10.817 9.233 -10.681 1.00 0.00 H new ATOM 0 HA ASP A 50 10.956 7.207 -8.551 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.125 7.406 -10.012 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.331 8.958 -9.225 1.00 0.00 H new ATOM 804 N TYR A 51 10.731 8.996 -6.828 1.00 0.00 N ATOM 805 CA TYR A 51 10.381 10.029 -5.861 1.00 0.00 C ATOM 806 C TYR A 51 11.114 9.812 -4.541 1.00 0.00 C ATOM 807 O TYR A 51 10.662 10.257 -3.485 1.00 0.00 O ATOM 808 CB TYR A 51 8.870 10.043 -5.622 1.00 0.00 C ATOM 809 CG TYR A 51 8.078 10.602 -6.782 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.958 11.973 -6.971 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.451 9.758 -7.691 1.00 0.00 C ATOM 812 CE1 TYR A 51 7.235 12.488 -8.030 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.727 10.264 -8.753 1.00 0.00 C ATOM 814 CZ TYR A 51 6.621 11.629 -8.918 1.00 0.00 C ATOM 815 OH TYR A 51 5.901 12.138 -9.974 1.00 0.00 O ATOM 0 H TYR A 51 10.731 8.048 -6.451 1.00 0.00 H new ATOM 0 HA TYR A 51 10.686 10.992 -6.271 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.533 9.026 -5.420 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.657 10.633 -4.730 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.438 12.648 -6.278 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.531 8.688 -7.565 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.151 13.557 -8.162 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.246 9.594 -9.451 1.00 0.00 H new ATOM 0 HH TYR A 51 6.180 13.062 -10.145 1.00 0.00 H new ATOM 825 N CYS A 52 12.249 9.125 -4.609 1.00 0.00 N ATOM 826 CA CYS A 52 13.047 8.847 -3.421 1.00 0.00 C ATOM 827 C CYS A 52 14.527 8.726 -3.776 1.00 0.00 C ATOM 828 O CYS A 52 14.878 8.340 -4.890 1.00 0.00 O ATOM 829 CB CYS A 52 12.567 7.560 -2.747 1.00 0.00 C ATOM 830 SG CYS A 52 11.106 7.779 -1.681 1.00 0.00 S ATOM 0 H CYS A 52 12.637 8.750 -5.475 1.00 0.00 H new ATOM 0 HA CYS A 52 12.923 9.680 -2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 52 12.335 6.824 -3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 52 13.381 7.150 -2.150 1.00 0.00 H new ATOM 835 N GLU A 53 15.388 9.060 -2.819 1.00 0.00 N ATOM 836 CA GLU A 53 16.829 8.989 -3.032 1.00 0.00 C ATOM 837 C GLU A 53 17.555 8.666 -1.729 1.00 0.00 C ATOM 838 O GLU A 53 16.931 8.314 -0.728 1.00 0.00 O ATOM 839 CB GLU A 53 17.348 10.310 -3.604 1.00 0.00 C ATOM 840 CG GLU A 53 16.591 10.779 -4.835 1.00 0.00 C ATOM 841 CD GLU A 53 17.079 12.122 -5.343 1.00 0.00 C ATOM 842 OE1 GLU A 53 16.834 13.139 -4.661 1.00 0.00 O ATOM 843 OE2 GLU A 53 17.706 12.155 -6.423 1.00 0.00 O ATOM 0 H GLU A 53 15.113 9.382 -1.891 1.00 0.00 H new ATOM 0 HA GLU A 53 17.027 8.190 -3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 53 17.285 11.079 -2.834 1.00 0.00 H new ATOM 0 HB3 GLU A 53 18.402 10.197 -3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 53 16.695 10.036 -5.626 1.00 0.00 H new ATOM 0 HG3 GLU A 53 15.529 10.848 -4.600 1.00 0.00 H new ATOM 850 N TYR A 54 18.878 8.787 -1.751 1.00 0.00 N ATOM 851 CA TYR A 54 19.691 8.505 -0.574 1.00 0.00 C ATOM 852 C TYR A 54 19.485 7.069 -0.101 1.00 0.00 C ATOM 853 O TYR A 54 18.665 6.806 0.777 1.00 0.00 O ATOM 854 CB TYR A 54 19.347 9.480 0.554 1.00 0.00 C ATOM 855 CG TYR A 54 20.114 9.222 1.832 1.00 0.00 C ATOM 856 CD1 TYR A 54 21.497 9.353 1.873 1.00 0.00 C ATOM 857 CD2 TYR A 54 19.456 8.849 2.997 1.00 0.00 C ATOM 858 CE1 TYR A 54 22.202 9.118 3.038 1.00 0.00 C ATOM 859 CE2 TYR A 54 20.153 8.614 4.167 1.00 0.00 C ATOM 860 CZ TYR A 54 21.525 8.749 4.182 1.00 0.00 C ATOM 861 OH TYR A 54 22.224 8.515 5.344 1.00 0.00 O ATOM 0 H TYR A 54 19.410 9.078 -2.571 1.00 0.00 H new ATOM 0 HA TYR A 54 20.738 8.631 -0.848 1.00 0.00 H new ATOM 0 HB2 TYR A 54 19.549 10.497 0.218 1.00 0.00 H new ATOM 0 HB3 TYR A 54 18.279 9.419 0.763 1.00 0.00 H new ATOM 0 HD1 TYR A 54 22.030 9.643 0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 54 18.381 8.741 2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 54 23.277 9.223 3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 54 19.626 8.326 5.065 1.00 0.00 H new ATOM 0 HH TYR A 54 21.599 8.266 6.057 1.00 0.00 H new TER 871 TYR A 54