USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 352 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 16 GLN : amide:sc= -6.24! K(o=-12!,f=-5.9) USER MOD Set 1.2: A 19 GLN : amide:sc= -5.68! C(o=-12!,f=-7.1!) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 15 TYR OH : rot -112:sc= -0.116 USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= -0.109 (180deg=-0.671) USER MOD Single : A 12 GLN : amide:sc= -2.83! C(o=-2.8!,f=-4!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 18 HIS : no HD1:sc= -0.246 X(o=-0.25,f=-0.071) USER MOD Single : A 20 SER OG : rot 0:sc= 0.306! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0231 X(o=-0.023,f=-0.088) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.21! K(o=-2.2!,f=-1.1) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -4.17! C(o=-4.2!,f=-12!) USER MOD Single : A 44 HIS : no HD1:sc= -9.73! C(o=-9.7!,f=-5.6!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0128 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 10.514 1.452 1.299 1.00 0.00 N ATOM 53 CA VAL A 4 10.748 2.508 2.307 1.00 0.00 C ATOM 54 C VAL A 4 9.720 3.626 2.173 1.00 0.00 C ATOM 55 O VAL A 4 9.859 4.669 2.781 1.00 0.00 O ATOM 56 CB VAL A 4 12.140 3.104 2.067 1.00 0.00 C ATOM 57 CG1 VAL A 4 13.123 2.526 3.088 1.00 0.00 C ATOM 58 CG2 VAL A 4 12.608 2.746 0.655 1.00 0.00 C ATOM 0 HA VAL A 4 10.667 2.070 3.302 1.00 0.00 H new ATOM 0 HB VAL A 4 12.096 4.188 2.175 1.00 0.00 H new ATOM 0 HG11 VAL A 4 14.113 2.949 2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.789 2.775 4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 4 13.167 1.443 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.598 3.169 0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.653 1.662 0.550 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.907 3.152 -0.074 1.00 0.00 H new ATOM 68 N ILE A 5 8.704 3.386 1.375 1.00 0.00 N ATOM 69 CA ILE A 5 7.656 4.417 1.183 1.00 0.00 C ATOM 70 C ILE A 5 6.333 4.022 1.853 1.00 0.00 C ATOM 71 O ILE A 5 6.145 2.888 2.245 1.00 0.00 O ATOM 72 CB ILE A 5 7.424 4.557 -0.312 1.00 0.00 C ATOM 73 CG1 ILE A 5 7.189 3.186 -0.925 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.685 5.170 -0.945 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.948 3.241 -1.817 1.00 0.00 C ATOM 0 H ILE A 5 8.564 2.520 0.854 1.00 0.00 H new ATOM 0 HA ILE A 5 7.990 5.350 1.636 1.00 0.00 H new ATOM 0 HB ILE A 5 6.555 5.190 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.058 2.881 -1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.055 2.441 -0.140 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.537 5.278 -2.019 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.874 6.149 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.539 4.518 -0.760 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.774 2.260 -2.260 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.083 3.528 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.101 3.974 -2.609 1.00 0.00 H new ATOM 87 N CYS A 6 5.441 4.985 1.969 1.00 0.00 N ATOM 88 CA CYS A 6 4.126 4.719 2.602 1.00 0.00 C ATOM 89 C CYS A 6 3.006 5.337 1.775 1.00 0.00 C ATOM 90 O CYS A 6 2.902 6.542 1.677 1.00 0.00 O ATOM 91 CB CYS A 6 4.144 5.378 3.976 1.00 0.00 C ATOM 92 SG CYS A 6 5.759 5.828 4.630 1.00 0.00 S ATOM 0 H CYS A 6 5.579 5.943 1.648 1.00 0.00 H new ATOM 0 HA CYS A 6 3.954 3.645 2.674 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.531 6.278 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.665 4.702 4.685 1.00 0.00 H new ATOM 97 N ARG A 7 2.184 4.507 1.198 1.00 0.00 N ATOM 98 CA ARG A 7 1.076 5.040 0.379 1.00 0.00 C ATOM 99 C ARG A 7 -0.193 5.272 1.195 1.00 0.00 C ATOM 100 O ARG A 7 -0.781 4.345 1.718 1.00 0.00 O ATOM 101 CB ARG A 7 0.770 4.013 -0.714 1.00 0.00 C ATOM 102 CG ARG A 7 -0.234 4.609 -1.707 1.00 0.00 C ATOM 103 CD ARG A 7 -0.190 3.804 -3.008 1.00 0.00 C ATOM 104 NE ARG A 7 -1.514 3.895 -3.685 1.00 0.00 N ATOM 105 CZ ARG A 7 -1.733 3.182 -4.755 1.00 0.00 C ATOM 106 NH1 ARG A 7 -0.850 3.202 -5.716 1.00 0.00 N ATOM 107 NH2 ARG A 7 -2.826 2.473 -4.830 1.00 0.00 N ATOM 0 H ARG A 7 2.235 3.490 1.261 1.00 0.00 H new ATOM 0 HA ARG A 7 1.384 6.002 -0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.687 3.733 -1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.364 3.104 -0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.239 4.587 -1.285 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.006 5.654 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.593 4.189 -3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.053 2.763 -2.797 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.241 4.508 -3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.007 3.768 -5.622 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.003 2.651 -6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.494 2.482 -4.059 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.013 1.910 -5.660 1.00 0.00 H new ATOM 121 N ASP A 8 -0.587 6.518 1.280 1.00 0.00 N ATOM 122 CA ASP A 8 -1.811 6.866 2.045 1.00 0.00 C ATOM 123 C ASP A 8 -2.949 7.162 1.068 1.00 0.00 C ATOM 124 O ASP A 8 -2.914 8.147 0.351 1.00 0.00 O ATOM 125 CB ASP A 8 -1.518 8.120 2.882 1.00 0.00 C ATOM 126 CG ASP A 8 -2.660 8.350 3.864 1.00 0.00 C ATOM 127 OD1 ASP A 8 -3.757 8.529 3.376 1.00 0.00 O ATOM 128 OD2 ASP A 8 -2.368 8.337 5.049 1.00 0.00 O ATOM 0 H ASP A 8 -0.108 7.308 0.849 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.100 6.039 2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.578 8.000 3.421 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.403 8.987 2.231 1.00 0.00 H new ATOM 133 N GLU A 9 -3.939 6.303 1.057 1.00 0.00 N ATOM 134 CA GLU A 9 -5.085 6.509 0.136 1.00 0.00 C ATOM 135 C GLU A 9 -6.094 7.507 0.684 1.00 0.00 C ATOM 136 O GLU A 9 -7.082 7.802 0.042 1.00 0.00 O ATOM 137 CB GLU A 9 -5.788 5.163 -0.045 1.00 0.00 C ATOM 138 CG GLU A 9 -6.390 4.733 1.292 1.00 0.00 C ATOM 139 CD GLU A 9 -6.790 3.258 1.215 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.539 2.946 0.304 1.00 0.00 O ATOM 141 OE2 GLU A 9 -6.323 2.525 2.072 1.00 0.00 O ATOM 0 H GLU A 9 -3.998 5.473 1.646 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.702 6.905 -0.805 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.569 5.245 -0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.080 4.413 -0.398 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.668 4.885 2.095 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.260 5.346 1.526 1.00 0.00 H new ATOM 148 N LYS A 10 -5.842 8.009 1.851 1.00 0.00 N ATOM 149 CA LYS A 10 -6.798 8.987 2.423 1.00 0.00 C ATOM 150 C LYS A 10 -6.495 10.371 1.887 1.00 0.00 C ATOM 151 O LYS A 10 -7.283 11.286 2.025 1.00 0.00 O ATOM 152 CB LYS A 10 -6.646 8.992 3.954 1.00 0.00 C ATOM 153 CG LYS A 10 -7.977 8.600 4.608 1.00 0.00 C ATOM 154 CD LYS A 10 -8.203 7.096 4.426 1.00 0.00 C ATOM 155 CE LYS A 10 -9.690 6.789 4.603 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.478 7.365 3.479 1.00 0.00 N ATOM 0 H LYS A 10 -5.030 7.791 2.428 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.816 8.710 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.864 8.295 4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.340 9.981 4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.963 8.852 5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.796 9.160 4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.869 6.783 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.614 6.537 5.153 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.842 5.711 4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.042 7.199 5.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.337 6.798 3.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.745 8.344 3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.904 7.356 2.612 1.00 0.00 H new ATOM 170 N THR A 11 -5.349 10.492 1.284 1.00 0.00 N ATOM 171 CA THR A 11 -4.942 11.796 0.714 1.00 0.00 C ATOM 172 C THR A 11 -4.319 11.568 -0.646 1.00 0.00 C ATOM 173 O THR A 11 -4.230 12.467 -1.458 1.00 0.00 O ATOM 174 CB THR A 11 -3.907 12.436 1.640 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.750 12.604 0.847 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.484 11.455 2.738 1.00 0.00 C ATOM 0 H THR A 11 -4.674 9.737 1.162 1.00 0.00 H new ATOM 0 HA THR A 11 -5.809 12.449 0.616 1.00 0.00 H new ATOM 0 HB THR A 11 -4.313 13.348 2.077 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.042 13.015 1.385 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.747 11.930 3.386 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.356 11.170 3.327 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.048 10.566 2.283 1.00 0.00 H new ATOM 184 N GLN A 12 -3.892 10.349 -0.862 1.00 0.00 N ATOM 185 CA GLN A 12 -3.266 10.001 -2.152 1.00 0.00 C ATOM 186 C GLN A 12 -1.864 10.564 -2.220 1.00 0.00 C ATOM 187 O GLN A 12 -1.461 11.119 -3.224 1.00 0.00 O ATOM 188 CB GLN A 12 -4.120 10.602 -3.295 1.00 0.00 C ATOM 189 CG GLN A 12 -4.096 9.667 -4.511 1.00 0.00 C ATOM 190 CD GLN A 12 -2.699 9.672 -5.136 1.00 0.00 C ATOM 191 OE1 GLN A 12 -2.151 10.710 -5.450 1.00 0.00 O ATOM 192 NE2 GLN A 12 -2.090 8.536 -5.338 1.00 0.00 N ATOM 0 H GLN A 12 -3.955 9.584 -0.191 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.213 8.917 -2.251 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.146 10.747 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.734 11.583 -3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.367 8.655 -4.210 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.835 9.989 -5.245 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.544 7.661 -5.077 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.160 8.523 -5.757 1.00 0.00 H new ATOM 201 N MET A 13 -1.138 10.407 -1.139 1.00 0.00 N ATOM 202 CA MET A 13 0.254 10.929 -1.113 1.00 0.00 C ATOM 203 C MET A 13 1.220 9.913 -0.512 1.00 0.00 C ATOM 204 O MET A 13 0.911 9.255 0.461 1.00 0.00 O ATOM 205 CB MET A 13 0.279 12.202 -0.251 1.00 0.00 C ATOM 206 CG MET A 13 1.709 12.750 -0.202 1.00 0.00 C ATOM 207 SD MET A 13 1.909 14.548 -0.117 1.00 0.00 S ATOM 208 CE MET A 13 2.296 14.819 -1.866 1.00 0.00 C ATOM 0 H MET A 13 -1.449 9.944 -0.285 1.00 0.00 H new ATOM 0 HA MET A 13 0.567 11.136 -2.136 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.396 12.950 -0.667 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.073 11.980 0.757 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.207 12.314 0.664 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.237 12.394 -1.087 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.460 15.882 -2.042 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.197 14.264 -2.130 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.464 14.474 -2.480 1.00 0.00 H new ATOM 218 N ILE A 14 2.379 9.805 -1.110 1.00 0.00 N ATOM 219 CA ILE A 14 3.379 8.846 -0.597 1.00 0.00 C ATOM 220 C ILE A 14 4.273 9.508 0.448 1.00 0.00 C ATOM 221 O ILE A 14 4.451 10.709 0.443 1.00 0.00 O ATOM 222 CB ILE A 14 4.244 8.405 -1.770 1.00 0.00 C ATOM 223 CG1 ILE A 14 3.346 7.992 -2.939 1.00 0.00 C ATOM 224 CG2 ILE A 14 5.136 7.202 -1.341 1.00 0.00 C ATOM 225 CD1 ILE A 14 2.335 6.931 -2.493 1.00 0.00 C ATOM 0 H ILE A 14 2.667 10.341 -1.928 1.00 0.00 H new ATOM 0 HA ILE A 14 2.870 8.000 -0.135 1.00 0.00 H new ATOM 0 HB ILE A 14 4.883 9.232 -2.080 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.819 8.864 -3.326 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.956 7.601 -3.753 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.754 6.889 -2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.777 7.502 -0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.502 6.372 -1.028 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.706 6.650 -3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.867 6.052 -2.129 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.712 7.335 -1.695 1.00 0.00 H new ATOM 237 N TYR A 15 4.819 8.710 1.324 1.00 0.00 N ATOM 238 CA TYR A 15 5.706 9.267 2.380 1.00 0.00 C ATOM 239 C TYR A 15 6.892 8.344 2.604 1.00 0.00 C ATOM 240 O TYR A 15 6.801 7.166 2.365 1.00 0.00 O ATOM 241 CB TYR A 15 4.905 9.366 3.684 1.00 0.00 C ATOM 242 CG TYR A 15 3.704 10.287 3.478 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.879 11.651 3.362 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.427 9.769 3.428 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.793 12.484 3.200 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.340 10.602 3.265 1.00 0.00 C ATOM 247 CZ TYR A 15 1.515 11.966 3.151 1.00 0.00 C ATOM 248 OH TYR A 15 0.428 12.801 3.000 1.00 0.00 O ATOM 0 H TYR A 15 4.689 7.699 1.353 1.00 0.00 H new ATOM 0 HA TYR A 15 6.068 10.248 2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.568 8.376 3.992 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.538 9.751 4.483 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.874 12.069 3.398 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.277 8.703 3.517 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.943 13.550 3.111 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.345 10.184 3.226 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.106 12.795 3.822 1.00 0.00 H new ATOM 258 N GLN A 16 7.982 8.891 3.073 1.00 0.00 N ATOM 259 CA GLN A 16 9.171 8.045 3.311 1.00 0.00 C ATOM 260 C GLN A 16 9.096 7.347 4.661 1.00 0.00 C ATOM 261 O GLN A 16 8.113 7.448 5.368 1.00 0.00 O ATOM 262 CB GLN A 16 10.410 8.948 3.296 1.00 0.00 C ATOM 263 CG GLN A 16 10.310 9.936 2.128 1.00 0.00 C ATOM 264 CD GLN A 16 9.952 11.323 2.666 1.00 0.00 C ATOM 265 OE1 GLN A 16 8.859 11.815 2.468 1.00 0.00 O ATOM 266 NE2 GLN A 16 10.845 11.987 3.349 1.00 0.00 N ATOM 0 H GLN A 16 8.094 9.880 3.298 1.00 0.00 H new ATOM 0 HA GLN A 16 9.220 7.283 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.489 9.490 4.238 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.312 8.344 3.199 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.256 9.976 1.589 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.553 9.602 1.419 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.764 11.579 3.518 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.623 12.914 3.713 1.00 0.00 H new ATOM 275 N GLN A 17 10.145 6.650 4.987 1.00 0.00 N ATOM 276 CA GLN A 17 10.177 5.927 6.283 1.00 0.00 C ATOM 277 C GLN A 17 10.323 6.897 7.452 1.00 0.00 C ATOM 278 O GLN A 17 10.907 7.953 7.315 1.00 0.00 O ATOM 279 CB GLN A 17 11.388 4.979 6.275 1.00 0.00 C ATOM 280 CG GLN A 17 11.168 3.869 7.307 1.00 0.00 C ATOM 281 CD GLN A 17 12.309 2.855 7.207 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.326 3.107 6.593 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.182 1.697 7.797 1.00 0.00 N ATOM 0 H GLN A 17 10.981 6.550 4.412 1.00 0.00 H new ATOM 0 HA GLN A 17 9.243 5.378 6.405 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.520 4.548 5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.299 5.532 6.507 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.129 4.292 8.311 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.212 3.377 7.131 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.330 1.479 8.314 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.934 1.011 7.741 1.00 0.00 H new ATOM 292 N HIS A 18 9.786 6.520 8.586 1.00 0.00 N ATOM 293 CA HIS A 18 9.885 7.407 9.771 1.00 0.00 C ATOM 294 C HIS A 18 9.464 8.830 9.418 1.00 0.00 C ATOM 295 O HIS A 18 9.787 9.772 10.113 1.00 0.00 O ATOM 296 CB HIS A 18 11.343 7.404 10.262 1.00 0.00 C ATOM 297 CG HIS A 18 11.454 6.574 11.556 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.289 6.785 12.461 1.00 0.00 N ATOM 299 CD2 HIS A 18 10.712 5.479 11.991 1.00 0.00 C ATOM 300 CE1 HIS A 18 12.165 5.957 13.414 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.181 5.082 13.206 1.00 0.00 N ATOM 0 H HIS A 18 9.288 5.642 8.736 1.00 0.00 H new ATOM 0 HA HIS A 18 9.220 7.041 10.553 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.995 6.987 9.494 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.678 8.425 10.444 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.897 5.019 11.452 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.788 5.961 14.296 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.863 4.317 13.801 1.00 0.00 H new ATOM 309 N GLN A 19 8.740 8.955 8.339 1.00 0.00 N ATOM 310 CA GLN A 19 8.281 10.298 7.913 1.00 0.00 C ATOM 311 C GLN A 19 6.917 10.603 8.531 1.00 0.00 C ATOM 312 O GLN A 19 6.073 9.735 8.610 1.00 0.00 O ATOM 313 CB GLN A 19 8.154 10.293 6.384 1.00 0.00 C ATOM 314 CG GLN A 19 8.391 11.708 5.852 1.00 0.00 C ATOM 315 CD GLN A 19 9.873 12.066 6.007 1.00 0.00 C ATOM 316 OE1 GLN A 19 10.654 11.306 6.545 1.00 0.00 O ATOM 317 NE2 GLN A 19 10.300 13.213 5.550 1.00 0.00 N ATOM 0 H GLN A 19 8.449 8.184 7.738 1.00 0.00 H new ATOM 0 HA GLN A 19 8.992 11.057 8.239 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.878 9.603 5.950 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.164 9.943 6.091 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.098 11.769 4.804 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.774 12.422 6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.650 13.856 5.097 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.283 13.466 5.646 1.00 0.00 H new ATOM 326 N SER A 20 6.725 11.832 8.953 1.00 0.00 N ATOM 327 CA SER A 20 5.418 12.204 9.571 1.00 0.00 C ATOM 328 C SER A 20 4.541 13.041 8.644 1.00 0.00 C ATOM 329 O SER A 20 5.017 13.908 7.940 1.00 0.00 O ATOM 330 CB SER A 20 5.711 13.032 10.826 1.00 0.00 C ATOM 331 OG SER A 20 6.222 14.259 10.324 1.00 0.00 O ATOM 0 H SER A 20 7.411 12.584 8.896 1.00 0.00 H new ATOM 0 HA SER A 20 4.878 11.283 9.793 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.810 13.189 11.419 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.434 12.534 11.472 1.00 0.00 H new ATOM 0 HG SER A 20 6.241 14.229 9.345 1.00 0.00 H new ATOM 337 N TRP A 21 3.259 12.752 8.668 1.00 0.00 N ATOM 338 CA TRP A 21 2.311 13.510 7.807 1.00 0.00 C ATOM 339 C TRP A 21 0.927 13.559 8.452 1.00 0.00 C ATOM 340 O TRP A 21 0.338 12.542 8.758 1.00 0.00 O ATOM 341 CB TRP A 21 2.234 12.858 6.401 1.00 0.00 C ATOM 342 CG TRP A 21 1.395 11.557 6.394 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.086 11.517 6.131 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.901 10.330 6.434 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.175 10.200 5.991 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.922 9.381 6.167 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.199 9.909 6.690 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.239 8.035 6.144 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.508 8.558 6.671 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.533 7.625 6.396 1.00 0.00 C ATOM 0 H TRP A 21 2.836 12.026 9.246 1.00 0.00 H new ATOM 0 HA TRP A 21 2.674 14.532 7.699 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.801 13.569 5.698 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.242 12.638 6.051 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.603 12.345 6.049 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.104 9.840 5.774 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.969 10.635 6.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.474 7.304 5.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.519 8.235 6.873 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.780 6.574 6.378 1.00 0.00 H new ATOM 361 N LEU A 22 0.438 14.763 8.644 1.00 0.00 N ATOM 362 CA LEU A 22 -0.899 14.939 9.269 1.00 0.00 C ATOM 363 C LEU A 22 -2.028 14.685 8.280 1.00 0.00 C ATOM 364 O LEU A 22 -1.818 14.603 7.085 1.00 0.00 O ATOM 365 CB LEU A 22 -1.013 16.405 9.744 1.00 0.00 C ATOM 366 CG LEU A 22 -0.234 16.625 11.055 1.00 0.00 C ATOM 367 CD1 LEU A 22 -1.006 16.015 12.231 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.154 15.975 10.958 1.00 0.00 C ATOM 0 H LEU A 22 0.914 15.629 8.392 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.989 14.226 10.089 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.628 17.072 8.972 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.062 16.662 9.893 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.117 17.696 11.218 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.449 16.175 13.154 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.984 16.491 12.310 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.135 14.945 12.066 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.697 16.136 11.889 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.043 14.905 10.783 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.708 16.422 10.133 1.00 0.00 H new ATOM 380 N ARG A 23 -3.210 14.569 8.816 1.00 0.00 N ATOM 381 CA ARG A 23 -4.394 14.321 7.965 1.00 0.00 C ATOM 382 C ARG A 23 -5.619 15.063 8.548 1.00 0.00 C ATOM 383 O ARG A 23 -5.637 15.395 9.716 1.00 0.00 O ATOM 384 CB ARG A 23 -4.648 12.795 7.975 1.00 0.00 C ATOM 385 CG ARG A 23 -4.008 12.152 6.735 1.00 0.00 C ATOM 386 CD ARG A 23 -3.541 10.743 7.097 1.00 0.00 C ATOM 387 NE ARG A 23 -4.538 10.125 8.016 1.00 0.00 N ATOM 388 CZ ARG A 23 -5.536 9.444 7.523 1.00 0.00 C ATOM 389 NH1 ARG A 23 -5.295 8.299 6.942 1.00 0.00 N ATOM 390 NH2 ARG A 23 -6.742 9.933 7.627 1.00 0.00 N ATOM 0 H ARG A 23 -3.403 14.637 9.815 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.229 14.680 6.949 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.231 12.354 8.881 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.720 12.596 7.987 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.727 12.113 5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.166 12.752 6.391 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.433 10.139 6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.562 10.781 7.574 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.441 10.234 9.026 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.339 7.950 6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.063 7.754 6.551 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.890 10.831 8.087 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.536 9.417 7.248 1.00 0.00 H new ATOM 404 N PRO A 24 -6.632 15.312 7.715 1.00 0.00 N ATOM 405 CA PRO A 24 -7.836 16.010 8.168 1.00 0.00 C ATOM 406 C PRO A 24 -8.376 15.441 9.478 1.00 0.00 C ATOM 407 O PRO A 24 -7.913 14.425 9.958 1.00 0.00 O ATOM 408 CB PRO A 24 -8.862 15.804 7.033 1.00 0.00 C ATOM 409 CG PRO A 24 -8.102 15.146 5.837 1.00 0.00 C ATOM 410 CD PRO A 24 -6.654 14.894 6.300 1.00 0.00 C ATOM 0 HA PRO A 24 -7.627 17.061 8.368 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.681 15.166 7.366 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.300 16.756 6.733 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.581 14.211 5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.119 15.799 4.965 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.382 13.844 6.194 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.943 15.469 5.707 1.00 0.00 H new ATOM 418 N VAL A 25 -9.351 16.117 10.033 1.00 0.00 N ATOM 419 CA VAL A 25 -9.941 15.646 11.307 1.00 0.00 C ATOM 420 C VAL A 25 -11.045 14.630 11.067 1.00 0.00 C ATOM 421 O VAL A 25 -11.352 14.292 9.941 1.00 0.00 O ATOM 422 CB VAL A 25 -10.542 16.869 12.036 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.742 18.118 11.670 1.00 0.00 C ATOM 424 CG2 VAL A 25 -12.006 17.075 11.605 1.00 0.00 C ATOM 0 H VAL A 25 -9.758 16.972 9.654 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.162 15.167 11.901 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.501 16.695 13.111 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.163 18.983 12.182 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.703 17.987 11.973 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.788 18.277 10.593 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.420 17.939 12.124 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -12.048 17.244 10.529 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.587 16.188 11.856 1.00 0.00 H new ATOM 434 N LEU A 26 -11.619 14.161 12.137 1.00 0.00 N ATOM 435 CA LEU A 26 -12.704 13.170 12.004 1.00 0.00 C ATOM 436 C LEU A 26 -14.031 13.880 11.774 1.00 0.00 C ATOM 437 O LEU A 26 -14.594 13.817 10.701 1.00 0.00 O ATOM 438 CB LEU A 26 -12.783 12.352 13.308 1.00 0.00 C ATOM 439 CG LEU A 26 -11.364 12.057 13.800 1.00 0.00 C ATOM 440 CD1 LEU A 26 -11.431 11.090 14.986 1.00 0.00 C ATOM 441 CD2 LEU A 26 -10.559 11.409 12.670 1.00 0.00 C ATOM 0 H LEU A 26 -11.380 14.424 13.093 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.502 12.515 11.157 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.337 12.906 14.066 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.323 11.421 13.136 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.884 12.986 14.107 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.422 10.877 15.339 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.010 11.542 15.791 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.909 10.162 14.672 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.548 11.198 13.018 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.040 10.479 12.368 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.515 12.088 11.819 1.00 0.00 H new ATOM 453 N ARG A 27 -14.495 14.552 12.787 1.00 0.00 N ATOM 454 CA ARG A 27 -15.783 15.280 12.662 1.00 0.00 C ATOM 455 C ARG A 27 -15.790 16.505 13.565 1.00 0.00 C ATOM 456 O ARG A 27 -16.578 17.412 13.382 1.00 0.00 O ATOM 457 CB ARG A 27 -16.917 14.346 13.108 1.00 0.00 C ATOM 458 CG ARG A 27 -16.994 13.156 12.160 1.00 0.00 C ATOM 459 CD ARG A 27 -18.363 12.489 12.309 1.00 0.00 C ATOM 460 NE ARG A 27 -19.376 13.298 11.573 1.00 0.00 N ATOM 461 CZ ARG A 27 -20.619 13.288 11.974 1.00 0.00 C ATOM 462 NH1 ARG A 27 -21.328 12.207 11.803 1.00 0.00 N ATOM 463 NH2 ARG A 27 -21.111 14.362 12.531 1.00 0.00 N ATOM 0 H ARG A 27 -14.038 14.628 13.696 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.916 15.594 11.627 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.740 14.002 14.127 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.865 14.883 13.113 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.845 13.484 11.131 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.201 12.443 12.386 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.333 11.473 11.915 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.633 12.414 13.362 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.101 13.854 10.764 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.910 11.387 11.362 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -22.300 12.181 12.110 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.527 15.190 12.647 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.080 14.373 12.850 1.00 0.00 H new ATOM 477 N SER A 28 -14.906 16.505 14.524 1.00 0.00 N ATOM 478 CA SER A 28 -14.837 17.655 15.459 1.00 0.00 C ATOM 479 C SER A 28 -13.772 18.666 15.023 1.00 0.00 C ATOM 480 O SER A 28 -13.934 19.352 14.033 1.00 0.00 O ATOM 481 CB SER A 28 -14.475 17.109 16.851 1.00 0.00 C ATOM 482 OG SER A 28 -15.700 16.588 17.347 1.00 0.00 O ATOM 0 H SER A 28 -14.232 15.760 14.698 1.00 0.00 H new ATOM 0 HA SER A 28 -15.799 18.167 15.470 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.709 16.336 16.789 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.084 17.894 17.498 1.00 0.00 H new ATOM 0 HG SER A 28 -15.558 16.213 18.241 1.00 0.00 H new ATOM 488 N ASN A 29 -12.700 18.737 15.774 1.00 0.00 N ATOM 489 CA ASN A 29 -11.614 19.693 15.424 1.00 0.00 C ATOM 490 C ASN A 29 -10.249 19.075 15.696 1.00 0.00 C ATOM 491 O ASN A 29 -9.247 19.762 15.742 1.00 0.00 O ATOM 492 CB ASN A 29 -11.772 20.942 16.305 1.00 0.00 C ATOM 493 CG ASN A 29 -12.017 22.164 15.419 1.00 0.00 C ATOM 494 OD1 ASN A 29 -11.321 22.392 14.450 1.00 0.00 O ATOM 495 ND2 ASN A 29 -12.995 22.975 15.717 1.00 0.00 N ATOM 0 H ASN A 29 -12.534 18.176 16.609 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.683 19.945 14.366 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.603 20.809 16.997 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.876 21.090 16.908 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.172 23.795 15.137 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.583 22.788 16.530 1.00 0.00 H new ATOM 502 N ARG A 30 -10.237 17.786 15.869 1.00 0.00 N ATOM 503 CA ARG A 30 -8.964 17.092 16.138 1.00 0.00 C ATOM 504 C ARG A 30 -8.111 17.031 14.887 1.00 0.00 C ATOM 505 O ARG A 30 -8.453 17.592 13.873 1.00 0.00 O ATOM 506 CB ARG A 30 -9.297 15.656 16.564 1.00 0.00 C ATOM 507 CG ARG A 30 -10.127 15.683 17.849 1.00 0.00 C ATOM 508 CD ARG A 30 -9.769 14.460 18.688 1.00 0.00 C ATOM 509 NE ARG A 30 -10.878 14.175 19.642 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.996 12.976 20.148 1.00 0.00 C ATOM 511 NH1 ARG A 30 -9.939 12.397 20.650 1.00 0.00 N ATOM 512 NH2 ARG A 30 -12.165 12.397 20.135 1.00 0.00 N ATOM 0 H ARG A 30 -11.061 17.186 15.834 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.415 17.628 16.912 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.849 15.150 15.772 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.379 15.091 16.724 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.927 16.597 18.409 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.191 15.680 17.612 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.599 13.599 18.042 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.842 14.637 19.233 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.539 14.909 19.898 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.041 12.880 20.643 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.011 11.461 21.049 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.969 12.880 19.734 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.275 11.461 20.526 1.00 0.00 H new ATOM 526 N VAL A 31 -7.006 16.360 14.994 1.00 0.00 N ATOM 527 CA VAL A 31 -6.100 16.236 13.827 1.00 0.00 C ATOM 528 C VAL A 31 -5.530 14.833 13.778 1.00 0.00 C ATOM 529 O VAL A 31 -5.156 14.280 14.794 1.00 0.00 O ATOM 530 CB VAL A 31 -4.949 17.245 13.974 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.304 18.527 13.218 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.751 17.575 15.452 1.00 0.00 C ATOM 0 H VAL A 31 -6.689 15.890 15.842 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.654 16.437 12.910 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.033 16.817 13.567 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.491 19.246 13.319 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.456 18.297 12.163 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.218 18.952 13.632 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.935 18.290 15.559 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.667 18.007 15.854 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.509 16.664 15.999 1.00 0.00 H new ATOM 542 N GLU A 32 -5.463 14.274 12.607 1.00 0.00 N ATOM 543 CA GLU A 32 -4.919 12.911 12.500 1.00 0.00 C ATOM 544 C GLU A 32 -3.419 12.953 12.298 1.00 0.00 C ATOM 545 O GLU A 32 -2.938 13.439 11.294 1.00 0.00 O ATOM 546 CB GLU A 32 -5.561 12.229 11.287 1.00 0.00 C ATOM 547 CG GLU A 32 -6.903 11.621 11.693 1.00 0.00 C ATOM 548 CD GLU A 32 -7.572 11.015 10.458 1.00 0.00 C ATOM 549 OE1 GLU A 32 -7.705 11.756 9.497 1.00 0.00 O ATOM 550 OE2 GLU A 32 -7.909 9.847 10.543 1.00 0.00 O ATOM 0 H GLU A 32 -5.760 14.702 11.730 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.136 12.363 13.417 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.706 12.952 10.484 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.900 11.453 10.901 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.754 10.855 12.454 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.545 12.385 12.131 1.00 0.00 H new ATOM 557 N TYR A 33 -2.708 12.440 13.259 1.00 0.00 N ATOM 558 CA TYR A 33 -1.238 12.431 13.161 1.00 0.00 C ATOM 559 C TYR A 33 -0.775 11.055 12.790 1.00 0.00 C ATOM 560 O TYR A 33 -1.127 10.092 13.441 1.00 0.00 O ATOM 561 CB TYR A 33 -0.659 12.793 14.549 1.00 0.00 C ATOM 562 CG TYR A 33 0.849 13.077 14.437 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.747 12.052 14.191 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.332 14.362 14.588 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.094 12.309 14.095 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.683 14.616 14.492 1.00 0.00 C ATOM 567 CZ TYR A 33 3.576 13.593 14.245 1.00 0.00 C ATOM 568 OH TYR A 33 4.930 13.850 14.148 1.00 0.00 O ATOM 0 H TYR A 33 -3.090 12.026 14.110 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.907 13.145 12.407 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.173 13.667 14.949 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.832 11.975 15.248 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.386 11.041 14.073 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.646 15.173 14.783 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.781 11.499 13.900 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.047 15.626 14.611 1.00 0.00 H new ATOM 0 HH TYR A 33 5.091 14.808 14.279 1.00 0.00 H new ATOM 578 N CYS A 34 0.001 10.963 11.751 1.00 0.00 N ATOM 579 CA CYS A 34 0.476 9.630 11.359 1.00 0.00 C ATOM 580 C CYS A 34 1.831 9.673 10.718 1.00 0.00 C ATOM 581 O CYS A 34 2.149 10.565 9.958 1.00 0.00 O ATOM 582 CB CYS A 34 -0.533 8.999 10.383 1.00 0.00 C ATOM 583 SG CYS A 34 -0.498 7.194 10.202 1.00 0.00 S ATOM 0 H CYS A 34 0.317 11.741 11.172 1.00 0.00 H new ATOM 0 HA CYS A 34 0.562 9.030 12.265 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.535 9.287 10.701 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.372 9.440 9.399 1.00 0.00 H new ATOM 588 N TRP A 35 2.608 8.686 11.047 1.00 0.00 N ATOM 589 CA TRP A 35 3.963 8.601 10.497 1.00 0.00 C ATOM 590 C TRP A 35 4.324 7.159 10.182 1.00 0.00 C ATOM 591 O TRP A 35 3.844 6.247 10.812 1.00 0.00 O ATOM 592 CB TRP A 35 4.935 9.116 11.551 1.00 0.00 C ATOM 593 CG TRP A 35 5.370 7.931 12.417 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.422 7.195 12.155 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.739 7.497 13.489 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.422 6.269 13.121 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.381 6.390 14.020 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.594 7.979 14.100 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.886 5.776 15.151 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.102 7.361 15.232 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.747 6.261 15.757 1.00 0.00 C ATOM 0 H TRP A 35 2.350 7.930 11.682 1.00 0.00 H new ATOM 0 HA TRP A 35 4.016 9.190 9.581 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.801 9.579 11.077 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.460 9.882 12.165 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.127 7.309 11.345 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.130 5.537 13.187 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.085 8.839 13.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.391 4.915 15.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.210 7.740 15.708 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.360 5.780 16.643 1.00 0.00 H new ATOM 612 N CYS A 36 5.183 6.991 9.226 1.00 0.00 N ATOM 613 CA CYS A 36 5.602 5.619 8.837 1.00 0.00 C ATOM 614 C CYS A 36 6.509 4.983 9.896 1.00 0.00 C ATOM 615 O CYS A 36 7.625 5.409 10.094 1.00 0.00 O ATOM 616 CB CYS A 36 6.397 5.740 7.544 1.00 0.00 C ATOM 617 SG CYS A 36 6.006 4.602 6.209 1.00 0.00 S ATOM 0 H CYS A 36 5.616 7.745 8.693 1.00 0.00 H new ATOM 0 HA CYS A 36 4.716 4.994 8.727 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.270 6.755 7.167 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.453 5.620 7.788 1.00 0.00 H new ATOM 622 N ASN A 37 6.020 3.969 10.549 1.00 0.00 N ATOM 623 CA ASN A 37 6.856 3.313 11.586 1.00 0.00 C ATOM 624 C ASN A 37 7.701 2.212 10.963 1.00 0.00 C ATOM 625 O ASN A 37 8.640 1.726 11.562 1.00 0.00 O ATOM 626 CB ASN A 37 5.926 2.691 12.640 1.00 0.00 C ATOM 627 CG ASN A 37 6.662 1.562 13.366 1.00 0.00 C ATOM 628 OD1 ASN A 37 6.169 0.456 13.480 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.841 1.797 13.872 1.00 0.00 N ATOM 0 H ASN A 37 5.091 3.571 10.412 1.00 0.00 H new ATOM 0 HA ASN A 37 7.516 4.052 12.041 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.608 3.451 13.354 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.025 2.305 12.163 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.344 1.055 14.360 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.260 2.722 13.780 1.00 0.00 H new ATOM 636 N SER A 38 7.350 1.844 9.762 1.00 0.00 N ATOM 637 CA SER A 38 8.109 0.779 9.067 1.00 0.00 C ATOM 638 C SER A 38 7.616 0.634 7.634 1.00 0.00 C ATOM 639 O SER A 38 8.324 0.149 6.775 1.00 0.00 O ATOM 640 CB SER A 38 7.881 -0.549 9.807 1.00 0.00 C ATOM 641 OG SER A 38 6.491 -0.796 9.657 1.00 0.00 O ATOM 0 H SER A 38 6.570 2.237 9.236 1.00 0.00 H new ATOM 0 HA SER A 38 9.168 1.037 9.057 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.477 -1.353 9.376 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.161 -0.473 10.858 1.00 0.00 H new ATOM 0 HG SER A 38 6.258 -1.636 10.104 1.00 0.00 H new ATOM 647 N GLY A 39 6.404 1.061 7.405 1.00 0.00 N ATOM 648 CA GLY A 39 5.836 0.961 6.033 1.00 0.00 C ATOM 649 C GLY A 39 4.340 0.651 6.102 1.00 0.00 C ATOM 650 O GLY A 39 3.735 0.292 5.111 1.00 0.00 O ATOM 0 H GLY A 39 5.787 1.472 8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.997 1.896 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.351 0.180 5.474 1.00 0.00 H new ATOM 654 N ARG A 40 3.780 0.797 7.282 1.00 0.00 N ATOM 655 CA ARG A 40 2.326 0.520 7.457 1.00 0.00 C ATOM 656 C ARG A 40 1.602 1.775 7.915 1.00 0.00 C ATOM 657 O ARG A 40 0.439 1.734 8.264 1.00 0.00 O ATOM 658 CB ARG A 40 2.161 -0.561 8.536 1.00 0.00 C ATOM 659 CG ARG A 40 2.807 -0.073 9.838 1.00 0.00 C ATOM 660 CD ARG A 40 2.813 -1.212 10.864 1.00 0.00 C ATOM 661 NE ARG A 40 1.799 -2.233 10.472 1.00 0.00 N ATOM 662 CZ ARG A 40 2.001 -3.484 10.776 1.00 0.00 C ATOM 663 NH1 ARG A 40 2.672 -4.234 9.945 1.00 0.00 N ATOM 664 NH2 ARG A 40 1.526 -3.945 11.901 1.00 0.00 N ATOM 0 H ARG A 40 4.270 1.095 8.126 1.00 0.00 H new ATOM 0 HA ARG A 40 1.906 0.190 6.507 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.104 -0.773 8.697 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.627 -1.491 8.211 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.826 0.264 9.647 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.257 0.782 10.231 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.803 -1.666 10.915 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.589 -0.823 11.857 1.00 0.00 H new ATOM 0 HE ARG A 40 0.955 -1.955 9.971 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.028 -3.839 9.075 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.840 -5.216 10.166 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.006 -3.329 12.526 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.674 -4.922 12.155 1.00 0.00 H new ATOM 678 N ALA A 41 2.305 2.871 7.905 1.00 0.00 N ATOM 679 CA ALA A 41 1.681 4.140 8.337 1.00 0.00 C ATOM 680 C ALA A 41 1.153 4.031 9.765 1.00 0.00 C ATOM 681 O ALA A 41 0.077 3.514 9.996 1.00 0.00 O ATOM 682 CB ALA A 41 0.505 4.445 7.396 1.00 0.00 C ATOM 0 H ALA A 41 3.281 2.939 7.617 1.00 0.00 H new ATOM 0 HA ALA A 41 2.428 4.933 8.303 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.030 5.379 7.698 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.872 4.538 6.374 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.222 3.635 7.448 1.00 0.00 H new ATOM 688 N GLN A 42 1.923 4.520 10.698 1.00 0.00 N ATOM 689 CA GLN A 42 1.483 4.455 12.119 1.00 0.00 C ATOM 690 C GLN A 42 0.686 5.705 12.460 1.00 0.00 C ATOM 691 O GLN A 42 1.216 6.792 12.419 1.00 0.00 O ATOM 692 CB GLN A 42 2.738 4.394 13.006 1.00 0.00 C ATOM 693 CG GLN A 42 2.525 3.355 14.111 1.00 0.00 C ATOM 694 CD GLN A 42 1.336 3.768 14.981 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.234 3.947 14.502 1.00 0.00 O ATOM 696 NE2 GLN A 42 1.517 3.927 16.264 1.00 0.00 N ATOM 0 H GLN A 42 2.830 4.958 10.540 1.00 0.00 H new ATOM 0 HA GLN A 42 0.858 3.577 12.282 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.609 4.131 12.406 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.936 5.372 13.444 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.344 2.374 13.672 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.424 3.270 14.722 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.440 3.778 16.671 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.735 4.200 16.859 1.00 0.00 H new ATOM 705 N CYS A 43 -0.580 5.530 12.805 1.00 0.00 N ATOM 706 CA CYS A 43 -1.415 6.723 13.146 1.00 0.00 C ATOM 707 C CYS A 43 -1.857 6.784 14.591 1.00 0.00 C ATOM 708 O CYS A 43 -2.025 5.782 15.258 1.00 0.00 O ATOM 709 CB CYS A 43 -2.663 6.702 12.269 1.00 0.00 C ATOM 710 SG CYS A 43 -2.419 6.613 10.477 1.00 0.00 S ATOM 0 H CYS A 43 -1.055 4.629 12.862 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.789 7.598 12.973 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.272 5.849 12.569 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.243 7.599 12.486 1.00 0.00 H new ATOM 715 N HIS A 44 -2.038 7.999 15.031 1.00 0.00 N ATOM 716 CA HIS A 44 -2.476 8.252 16.422 1.00 0.00 C ATOM 717 C HIS A 44 -3.227 9.572 16.449 1.00 0.00 C ATOM 718 O HIS A 44 -2.803 10.531 15.833 1.00 0.00 O ATOM 719 CB HIS A 44 -1.245 8.316 17.352 1.00 0.00 C ATOM 720 CG HIS A 44 -0.569 9.692 17.284 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.592 9.895 16.874 1.00 0.00 N ATOM 722 CD2 HIS A 44 -1.029 10.926 17.705 1.00 0.00 C ATOM 723 CE1 HIS A 44 0.922 11.114 16.991 1.00 0.00 C ATOM 724 NE2 HIS A 44 -0.054 11.855 17.513 1.00 0.00 N ATOM 0 H HIS A 44 -1.897 8.839 14.470 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.126 7.449 16.769 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.550 8.108 18.378 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.531 7.543 17.068 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.007 11.121 18.120 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.885 11.507 16.700 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.067 12.855 17.715 1.00 0.00 H new ATOM 732 N SER A 45 -4.326 9.611 17.151 1.00 0.00 N ATOM 733 CA SER A 45 -5.103 10.872 17.207 1.00 0.00 C ATOM 734 C SER A 45 -4.806 11.710 18.447 1.00 0.00 C ATOM 735 O SER A 45 -5.118 11.327 19.558 1.00 0.00 O ATOM 736 CB SER A 45 -6.586 10.504 17.206 1.00 0.00 C ATOM 737 OG SER A 45 -6.599 9.127 16.858 1.00 0.00 O ATOM 0 H SER A 45 -4.713 8.831 17.682 1.00 0.00 H new ATOM 0 HA SER A 45 -4.823 11.476 16.344 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.040 10.673 18.183 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.145 11.103 16.487 1.00 0.00 H new ATOM 0 HG SER A 45 -7.524 8.804 16.836 1.00 0.00 H new ATOM 743 N VAL A 46 -4.206 12.850 18.210 1.00 0.00 N ATOM 744 CA VAL A 46 -3.858 13.774 19.320 1.00 0.00 C ATOM 745 C VAL A 46 -4.511 15.156 19.016 1.00 0.00 C ATOM 746 O VAL A 46 -4.097 15.820 18.089 1.00 0.00 O ATOM 747 CB VAL A 46 -2.320 13.944 19.343 1.00 0.00 C ATOM 748 CG1 VAL A 46 -1.966 15.302 19.965 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.692 12.828 20.193 1.00 0.00 C ATOM 0 H VAL A 46 -3.942 13.179 17.281 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.209 13.387 20.277 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.937 13.891 18.324 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.883 15.423 19.982 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.411 16.101 19.372 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.352 15.348 20.983 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.609 12.948 20.209 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.078 12.885 21.211 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.943 11.858 19.763 1.00 0.00 H new ATOM 759 N PRO A 47 -5.530 15.579 19.791 1.00 0.00 N ATOM 760 CA PRO A 47 -6.173 16.870 19.532 1.00 0.00 C ATOM 761 C PRO A 47 -5.215 18.042 19.675 1.00 0.00 C ATOM 762 O PRO A 47 -4.085 17.889 20.096 1.00 0.00 O ATOM 763 CB PRO A 47 -7.282 16.995 20.589 1.00 0.00 C ATOM 764 CG PRO A 47 -7.224 15.715 21.479 1.00 0.00 C ATOM 765 CD PRO A 47 -6.079 14.836 20.944 1.00 0.00 C ATOM 0 HA PRO A 47 -6.544 16.901 18.508 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.137 17.890 21.194 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.258 17.087 20.112 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.050 15.980 22.522 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.171 15.177 21.441 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.318 14.673 21.707 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.444 13.854 20.643 1.00 0.00 H new