USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -157:sc= -1.97! USER MOD Set 1.2: A 39 CYS SG : rot 104:sc= -0.686 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -7.51! C(o=-15!,f=-14!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.29! C(o=-15!,f=-14!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 146:sc= -0.696 (180deg=-3.71!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 110:sc= 0.0609 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.54 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.693) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -1.17 K(o=-1.2,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -3.17 K(o=-3.2,f=-1.4) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.155 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.196 8.193 6.309 1.00 0.00 N ATOM 93 CA ILE A 20 -4.805 7.718 6.063 1.00 0.00 C ATOM 94 C ILE A 20 -4.690 7.195 4.632 1.00 0.00 C ATOM 95 O ILE A 20 -3.751 7.498 3.922 1.00 0.00 O ATOM 96 CB ILE A 20 -4.470 6.597 7.048 1.00 0.00 C ATOM 97 CG1 ILE A 20 -4.275 7.192 8.444 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.184 5.893 6.610 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.542 6.976 9.272 1.00 0.00 C ATOM 0 HA ILE A 20 -4.107 8.544 6.202 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.287 5.875 7.067 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.422 6.723 8.935 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.054 8.257 8.369 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.948 5.095 7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.322 5.470 5.615 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.365 6.612 6.589 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.403 7.400 10.267 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.384 7.466 8.783 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.743 5.908 9.357 1.00 0.00 H new ATOM 111 N ASP A 21 -5.640 6.416 4.202 1.00 0.00 N ATOM 112 CA ASP A 21 -5.589 5.873 2.816 1.00 0.00 C ATOM 113 C ASP A 21 -5.782 7.018 1.819 1.00 0.00 C ATOM 114 O ASP A 21 -5.292 6.977 0.708 1.00 0.00 O ATOM 115 CB ASP A 21 -6.702 4.841 2.630 1.00 0.00 C ATOM 116 CG ASP A 21 -6.415 3.615 3.498 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.667 3.753 4.453 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.946 2.560 3.195 1.00 0.00 O ATOM 0 H ASP A 21 -6.451 6.131 4.750 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.623 5.397 2.645 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.664 5.275 2.903 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.770 4.549 1.582 1.00 0.00 H new ATOM 123 N LYS A 22 -6.490 8.040 2.211 1.00 0.00 N ATOM 124 CA LYS A 22 -6.716 9.189 1.290 1.00 0.00 C ATOM 125 C LYS A 22 -5.508 10.130 1.345 1.00 0.00 C ATOM 126 O LYS A 22 -5.503 11.183 0.738 1.00 0.00 O ATOM 127 CB LYS A 22 -7.976 9.944 1.720 1.00 0.00 C ATOM 128 CG LYS A 22 -8.055 11.281 0.981 1.00 0.00 C ATOM 129 CD LYS A 22 -9.486 11.816 1.046 1.00 0.00 C ATOM 130 CE LYS A 22 -9.763 12.361 2.448 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.777 13.452 2.365 1.00 0.00 N ATOM 0 H LYS A 22 -6.923 8.130 3.130 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.843 8.823 0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.861 9.346 1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.960 10.113 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.367 11.998 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.750 11.153 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.626 12.602 0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.194 11.022 0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.125 11.562 3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.842 12.739 2.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.966 13.823 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.415 14.217 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.658 13.077 1.958 1.00 0.00 H new ATOM 145 N TYR A 23 -4.484 9.759 2.064 1.00 0.00 N ATOM 146 CA TYR A 23 -3.283 10.634 2.152 1.00 0.00 C ATOM 147 C TYR A 23 -2.041 9.768 2.371 1.00 0.00 C ATOM 148 O TYR A 23 -1.216 10.054 3.216 1.00 0.00 O ATOM 149 CB TYR A 23 -3.443 11.602 3.326 1.00 0.00 C ATOM 150 CG TYR A 23 -4.177 12.838 2.865 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.806 13.468 1.672 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.228 13.354 3.632 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.487 14.615 1.243 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.908 14.501 3.206 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.538 15.131 2.012 1.00 0.00 C ATOM 156 OH TYR A 23 -6.210 16.262 1.592 1.00 0.00 O ATOM 0 H TYR A 23 -4.428 8.889 2.593 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.175 11.200 1.227 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.992 11.121 4.135 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.465 11.874 3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.994 13.070 1.081 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.514 12.867 4.553 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.202 15.100 0.321 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.718 14.900 3.799 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.911 16.486 2.240 1.00 0.00 H new ATOM 166 N VAL A 24 -1.903 8.707 1.623 1.00 0.00 N ATOM 167 CA VAL A 24 -0.719 7.823 1.799 1.00 0.00 C ATOM 168 C VAL A 24 -0.095 7.505 0.435 1.00 0.00 C ATOM 169 O VAL A 24 -0.747 6.990 -0.452 1.00 0.00 O ATOM 170 CB VAL A 24 -1.165 6.527 2.481 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.836 5.602 1.461 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.053 5.823 3.084 1.00 0.00 C ATOM 0 H VAL A 24 -2.559 8.416 0.899 1.00 0.00 H new ATOM 0 HA VAL A 24 0.026 8.327 2.415 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.878 6.766 3.270 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.150 4.683 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.707 6.101 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.129 5.364 0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.264 4.900 3.570 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.767 5.591 2.294 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.524 6.476 3.818 1.00 0.00 H new ATOM 182 N LYS A 25 1.163 7.802 0.265 1.00 0.00 N ATOM 183 CA LYS A 25 1.831 7.510 -1.035 1.00 0.00 C ATOM 184 C LYS A 25 2.726 6.281 -0.870 1.00 0.00 C ATOM 185 O LYS A 25 3.878 6.387 -0.500 1.00 0.00 O ATOM 186 CB LYS A 25 2.686 8.708 -1.456 1.00 0.00 C ATOM 187 CG LYS A 25 2.957 8.640 -2.961 1.00 0.00 C ATOM 188 CD LYS A 25 2.334 9.858 -3.649 1.00 0.00 C ATOM 189 CE LYS A 25 3.441 10.722 -4.256 1.00 0.00 C ATOM 190 NZ LYS A 25 3.062 11.112 -5.644 1.00 0.00 N ATOM 0 H LYS A 25 1.759 8.235 0.971 1.00 0.00 H new ATOM 0 HA LYS A 25 1.077 7.321 -1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.174 9.638 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.627 8.707 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.031 8.614 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.539 7.722 -3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.642 9.535 -4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.757 10.440 -2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.598 11.612 -3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.382 10.172 -4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.814 11.699 -6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.933 10.257 -6.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.173 11.652 -5.622 1.00 0.00 H new ATOM 204 N GLU A 26 2.204 5.114 -1.131 1.00 0.00 N ATOM 205 CA GLU A 26 3.025 3.881 -0.975 1.00 0.00 C ATOM 206 C GLU A 26 3.860 3.647 -2.235 1.00 0.00 C ATOM 207 O GLU A 26 3.366 3.716 -3.343 1.00 0.00 O ATOM 208 CB GLU A 26 2.103 2.682 -0.745 1.00 0.00 C ATOM 209 CG GLU A 26 1.097 2.583 -1.893 1.00 0.00 C ATOM 210 CD GLU A 26 1.337 1.289 -2.673 1.00 0.00 C ATOM 211 OE1 GLU A 26 2.489 0.934 -2.853 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.363 0.676 -3.078 1.00 0.00 O ATOM 0 H GLU A 26 1.246 4.961 -1.445 1.00 0.00 H new ATOM 0 HA GLU A 26 3.692 4.000 -0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.690 1.766 -0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.578 2.790 0.204 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.080 2.601 -1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.199 3.443 -2.555 1.00 0.00 H new ATOM 219 N MET A 27 5.124 3.365 -2.071 1.00 0.00 N ATOM 220 CA MET A 27 5.996 3.121 -3.253 1.00 0.00 C ATOM 221 C MET A 27 6.576 1.701 -3.165 1.00 0.00 C ATOM 222 O MET A 27 7.204 1.354 -2.181 1.00 0.00 O ATOM 223 CB MET A 27 7.138 4.139 -3.260 1.00 0.00 C ATOM 224 CG MET A 27 6.564 5.549 -3.411 1.00 0.00 C ATOM 225 SD MET A 27 6.278 5.899 -5.163 1.00 0.00 S ATOM 226 CE MET A 27 4.474 5.773 -5.130 1.00 0.00 C ATOM 0 H MET A 27 5.590 3.293 -1.167 1.00 0.00 H new ATOM 0 HA MET A 27 5.414 3.224 -4.169 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.711 4.065 -2.336 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.825 3.925 -4.079 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.630 5.635 -2.855 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.254 6.281 -2.991 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.047 6.482 -5.839 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.175 4.761 -5.404 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.112 5.999 -4.127 1.00 0.00 H new ATOM 236 N PRO A 28 6.354 0.920 -4.196 1.00 0.00 N ATOM 237 CA PRO A 28 6.843 -0.468 -4.249 1.00 0.00 C ATOM 238 C PRO A 28 8.353 -0.486 -4.475 1.00 0.00 C ATOM 239 O PRO A 28 8.994 -1.513 -4.377 1.00 0.00 O ATOM 240 CB PRO A 28 6.088 -1.075 -5.436 1.00 0.00 C ATOM 241 CG PRO A 28 5.644 0.112 -6.320 1.00 0.00 C ATOM 242 CD PRO A 28 5.616 1.349 -5.403 1.00 0.00 C ATOM 0 HA PRO A 28 6.672 -1.024 -3.327 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.727 -1.758 -5.995 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.227 -1.650 -5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.336 0.259 -7.149 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.661 -0.073 -6.754 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.092 2.207 -5.877 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.595 1.644 -5.162 1.00 0.00 H new ATOM 250 N ASP A 29 8.929 0.647 -4.762 1.00 0.00 N ATOM 251 CA ASP A 29 10.397 0.697 -4.974 1.00 0.00 C ATOM 252 C ASP A 29 11.084 0.938 -3.629 1.00 0.00 C ATOM 253 O ASP A 29 12.259 1.232 -3.576 1.00 0.00 O ATOM 254 CB ASP A 29 10.741 1.830 -5.944 1.00 0.00 C ATOM 255 CG ASP A 29 10.033 3.111 -5.502 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.760 3.233 -4.320 1.00 0.00 O ATOM 257 OD2 ASP A 29 9.776 3.947 -6.352 1.00 0.00 O ATOM 0 H ASP A 29 8.445 1.539 -4.858 1.00 0.00 H new ATOM 0 HA ASP A 29 10.741 -0.246 -5.398 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.819 1.988 -5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.435 1.563 -6.955 1.00 0.00 H new ATOM 262 N LYS A 30 10.342 0.821 -2.547 1.00 0.00 N ATOM 263 CA LYS A 30 10.903 1.036 -1.187 1.00 0.00 C ATOM 264 C LYS A 30 10.833 2.521 -0.844 1.00 0.00 C ATOM 265 O LYS A 30 11.837 3.165 -0.614 1.00 0.00 O ATOM 266 CB LYS A 30 12.349 0.555 -1.129 1.00 0.00 C ATOM 267 CG LYS A 30 12.445 -0.860 -1.704 1.00 0.00 C ATOM 268 CD LYS A 30 13.752 -1.006 -2.486 1.00 0.00 C ATOM 269 CE LYS A 30 14.404 -2.347 -2.146 1.00 0.00 C ATOM 270 NZ LYS A 30 13.760 -3.430 -2.941 1.00 0.00 N ATOM 0 H LYS A 30 9.351 0.580 -2.560 1.00 0.00 H new ATOM 0 HA LYS A 30 10.320 0.466 -0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.990 1.232 -1.694 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.704 0.564 -0.099 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.406 -1.594 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.594 -1.057 -2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.556 -0.946 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.429 -0.188 -2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.472 -2.309 -2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.301 -2.553 -1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.204 -4.342 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.746 -3.471 -2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.880 -3.234 -3.955 1.00 0.00 H new ATOM 284 N THR A 31 9.650 3.070 -0.809 1.00 0.00 N ATOM 285 CA THR A 31 9.510 4.514 -0.481 1.00 0.00 C ATOM 286 C THR A 31 8.086 4.795 -0.006 1.00 0.00 C ATOM 287 O THR A 31 7.207 3.966 -0.119 1.00 0.00 O ATOM 288 CB THR A 31 9.800 5.348 -1.723 1.00 0.00 C ATOM 289 OG1 THR A 31 10.594 4.592 -2.626 1.00 0.00 O ATOM 290 CG2 THR A 31 10.546 6.623 -1.327 1.00 0.00 C ATOM 0 H THR A 31 8.775 2.580 -0.994 1.00 0.00 H new ATOM 0 HA THR A 31 10.216 4.775 0.308 1.00 0.00 H new ATOM 0 HB THR A 31 8.860 5.618 -2.204 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.058 4.352 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.751 7.216 -2.218 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.933 7.204 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.486 6.359 -0.843 1.00 0.00 H new ATOM 298 N PHE A 32 7.854 5.965 0.520 1.00 0.00 N ATOM 299 CA PHE A 32 6.489 6.313 1.007 1.00 0.00 C ATOM 300 C PHE A 32 6.369 7.833 1.127 1.00 0.00 C ATOM 301 O PHE A 32 7.355 8.534 1.241 1.00 0.00 O ATOM 302 CB PHE A 32 6.259 5.678 2.381 1.00 0.00 C ATOM 303 CG PHE A 32 5.570 4.344 2.214 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.173 4.283 2.143 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.327 3.170 2.132 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.535 3.047 1.989 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.689 1.935 1.977 1.00 0.00 C ATOM 308 CZ PHE A 32 4.292 1.874 1.906 1.00 0.00 C ATOM 0 H PHE A 32 8.554 6.699 0.634 1.00 0.00 H new ATOM 0 HA PHE A 32 5.745 5.939 0.304 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.211 5.545 2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.651 6.338 3.000 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.588 5.189 2.207 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.404 3.218 2.188 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.457 2.999 1.934 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.273 1.029 1.912 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.799 0.921 1.787 1.00 0.00 H new ATOM 318 N GLU A 33 5.171 8.353 1.102 1.00 0.00 N ATOM 319 CA GLU A 33 5.004 9.831 1.213 1.00 0.00 C ATOM 320 C GLU A 33 3.640 10.162 1.825 1.00 0.00 C ATOM 321 O GLU A 33 2.617 10.069 1.177 1.00 0.00 O ATOM 322 CB GLU A 33 5.099 10.455 -0.180 1.00 0.00 C ATOM 323 CG GLU A 33 5.925 11.740 -0.105 1.00 0.00 C ATOM 324 CD GLU A 33 5.211 12.853 -0.875 1.00 0.00 C ATOM 325 OE1 GLU A 33 4.698 12.570 -1.944 1.00 0.00 O ATOM 326 OE2 GLU A 33 5.190 13.967 -0.381 1.00 0.00 O ATOM 0 H GLU A 33 4.305 7.822 1.010 1.00 0.00 H new ATOM 0 HA GLU A 33 5.789 10.233 1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.560 9.753 -0.874 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.102 10.672 -0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.064 12.035 0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.917 11.572 -0.524 1.00 0.00 H new ATOM 333 N CYS A 34 3.620 10.563 3.068 1.00 0.00 N ATOM 334 CA CYS A 34 2.327 10.918 3.722 1.00 0.00 C ATOM 335 C CYS A 34 1.723 12.124 2.997 1.00 0.00 C ATOM 336 O CYS A 34 2.211 13.231 3.106 1.00 0.00 O ATOM 337 CB CYS A 34 2.593 11.270 5.186 1.00 0.00 C ATOM 338 SG CYS A 34 1.040 11.339 6.117 1.00 0.00 S ATOM 0 H CYS A 34 4.445 10.660 3.660 1.00 0.00 H new ATOM 0 HA CYS A 34 1.632 10.080 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.257 10.528 5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.103 12.231 5.248 1.00 0.00 H new ATOM 0 HG CYS A 34 1.201 12.077 7.175 1.00 0.00 H new ATOM 343 N LEU A 35 0.678 11.917 2.243 1.00 0.00 N ATOM 344 CA LEU A 35 0.061 13.049 1.495 1.00 0.00 C ATOM 345 C LEU A 35 -0.853 13.863 2.414 1.00 0.00 C ATOM 346 O LEU A 35 -1.523 14.777 1.974 1.00 0.00 O ATOM 347 CB LEU A 35 -0.762 12.499 0.329 1.00 0.00 C ATOM 348 CG LEU A 35 0.153 11.743 -0.634 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.326 10.297 -0.760 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.113 12.415 -2.008 1.00 0.00 C ATOM 0 H LEU A 35 0.225 11.013 2.113 1.00 0.00 H new ATOM 0 HA LEU A 35 0.855 13.695 1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.542 11.835 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.262 13.315 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 35 1.174 11.756 -0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.326 9.756 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.299 9.818 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.347 10.284 -1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.765 11.877 -2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.908 12.401 -2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.453 13.447 -1.918 1.00 0.00 H new ATOM 362 N PHE A 36 -0.893 13.556 3.682 1.00 0.00 N ATOM 363 CA PHE A 36 -1.776 14.341 4.592 1.00 0.00 C ATOM 364 C PHE A 36 -1.316 15.806 4.592 1.00 0.00 C ATOM 365 O PHE A 36 -0.132 16.079 4.555 1.00 0.00 O ATOM 366 CB PHE A 36 -1.688 13.758 6.002 1.00 0.00 C ATOM 367 CG PHE A 36 -2.222 14.751 7.008 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.427 15.825 7.412 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.501 14.583 7.548 1.00 0.00 C ATOM 370 CE1 PHE A 36 -1.906 16.733 8.362 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.983 15.494 8.495 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.186 16.568 8.904 1.00 0.00 C ATOM 0 H PHE A 36 -0.360 12.806 4.123 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.810 14.291 4.252 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -2.258 12.831 6.057 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.653 13.510 6.238 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.441 15.955 6.991 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.116 13.752 7.235 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.289 17.561 8.677 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.972 15.367 8.910 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.558 17.269 9.637 1.00 0.00 H new ATOM 382 N PRO A 37 -2.268 16.706 4.623 1.00 0.00 N ATOM 383 CA PRO A 37 -1.987 18.153 4.615 1.00 0.00 C ATOM 384 C PRO A 37 -1.505 18.615 5.988 1.00 0.00 C ATOM 385 O PRO A 37 -2.277 18.796 6.908 1.00 0.00 O ATOM 386 CB PRO A 37 -3.337 18.781 4.256 1.00 0.00 C ATOM 387 CG PRO A 37 -4.414 17.736 4.630 1.00 0.00 C ATOM 388 CD PRO A 37 -3.705 16.368 4.673 1.00 0.00 C ATOM 0 HA PRO A 37 -1.199 18.433 3.916 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.491 19.711 4.803 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.383 19.024 3.194 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.862 17.970 5.595 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.220 17.731 3.897 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.954 15.818 5.581 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.997 15.741 3.830 1.00 0.00 H new ATOM 396 N GLY A 38 -0.224 18.796 6.123 1.00 0.00 N ATOM 397 CA GLY A 38 0.350 19.229 7.423 1.00 0.00 C ATOM 398 C GLY A 38 1.536 18.323 7.742 1.00 0.00 C ATOM 399 O GLY A 38 2.357 18.622 8.587 1.00 0.00 O ATOM 0 H GLY A 38 0.459 18.660 5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.669 20.270 7.370 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.401 19.165 8.211 1.00 0.00 H new ATOM 403 N CYS A 39 1.629 17.212 7.060 1.00 0.00 N ATOM 404 CA CYS A 39 2.757 16.271 7.304 1.00 0.00 C ATOM 405 C CYS A 39 4.020 16.788 6.615 1.00 0.00 C ATOM 406 O CYS A 39 3.977 17.708 5.822 1.00 0.00 O ATOM 407 CB CYS A 39 2.402 14.901 6.727 1.00 0.00 C ATOM 408 SG CYS A 39 3.446 13.634 7.486 1.00 0.00 S ATOM 0 H CYS A 39 0.968 16.916 6.342 1.00 0.00 H new ATOM 0 HA CYS A 39 2.934 16.191 8.377 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.351 14.679 6.911 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.543 14.903 5.646 1.00 0.00 H new ATOM 0 HG CYS A 39 2.755 12.972 8.366 1.00 0.00 H new ATOM 413 N THR A 40 5.145 16.196 6.910 1.00 0.00 N ATOM 414 CA THR A 40 6.414 16.638 6.272 1.00 0.00 C ATOM 415 C THR A 40 7.474 15.554 6.471 1.00 0.00 C ATOM 416 O THR A 40 8.657 15.828 6.506 1.00 0.00 O ATOM 417 CB THR A 40 6.887 17.942 6.921 1.00 0.00 C ATOM 418 OG1 THR A 40 5.864 18.445 7.768 1.00 0.00 O ATOM 419 CG2 THR A 40 7.203 18.969 5.833 1.00 0.00 C ATOM 0 H THR A 40 5.239 15.422 7.568 1.00 0.00 H new ATOM 0 HA THR A 40 6.253 16.805 5.207 1.00 0.00 H new ATOM 0 HB THR A 40 7.785 17.752 7.509 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.165 19.279 8.185 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.540 19.897 6.295 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.988 18.581 5.184 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.307 19.162 5.243 1.00 0.00 H new ATOM 427 N LYS A 41 7.058 14.322 6.609 1.00 0.00 N ATOM 428 CA LYS A 41 8.044 13.224 6.815 1.00 0.00 C ATOM 429 C LYS A 41 7.774 12.084 5.830 1.00 0.00 C ATOM 430 O LYS A 41 6.747 11.437 5.880 1.00 0.00 O ATOM 431 CB LYS A 41 7.925 12.696 8.247 1.00 0.00 C ATOM 432 CG LYS A 41 7.766 13.870 9.213 1.00 0.00 C ATOM 433 CD LYS A 41 8.399 13.513 10.560 1.00 0.00 C ATOM 434 CE LYS A 41 7.920 12.129 11.000 1.00 0.00 C ATOM 435 NZ LYS A 41 8.013 12.019 12.484 1.00 0.00 N ATOM 0 H LYS A 41 6.081 14.031 6.588 1.00 0.00 H new ATOM 0 HA LYS A 41 9.049 13.611 6.646 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.069 12.026 8.329 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.810 12.115 8.506 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.241 14.760 8.801 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.710 14.104 9.346 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.486 13.524 10.477 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.129 14.258 11.309 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.892 11.969 10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.527 11.356 10.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.687 11.078 12.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.000 12.154 12.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.416 12.748 12.924 1.00 0.00 H new ATOM 449 N THR A 42 8.696 11.825 4.942 1.00 0.00 N ATOM 450 CA THR A 42 8.502 10.718 3.965 1.00 0.00 C ATOM 451 C THR A 42 9.179 9.458 4.505 1.00 0.00 C ATOM 452 O THR A 42 10.085 9.531 5.312 1.00 0.00 O ATOM 453 CB THR A 42 9.122 11.103 2.622 1.00 0.00 C ATOM 454 OG1 THR A 42 10.529 10.917 2.679 1.00 0.00 O ATOM 455 CG2 THR A 42 8.808 12.568 2.317 1.00 0.00 C ATOM 0 H THR A 42 9.576 12.333 4.852 1.00 0.00 H new ATOM 0 HA THR A 42 7.437 10.532 3.823 1.00 0.00 H new ATOM 0 HB THR A 42 8.707 10.474 1.835 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.927 11.162 1.817 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.250 12.843 1.359 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.728 12.707 2.271 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.222 13.200 3.103 1.00 0.00 H new ATOM 463 N PHE A 43 8.743 8.301 4.087 1.00 0.00 N ATOM 464 CA PHE A 43 9.364 7.050 4.608 1.00 0.00 C ATOM 465 C PHE A 43 9.730 6.125 3.446 1.00 0.00 C ATOM 466 O PHE A 43 9.794 6.537 2.304 1.00 0.00 O ATOM 467 CB PHE A 43 8.374 6.334 5.534 1.00 0.00 C ATOM 468 CG PHE A 43 7.468 7.348 6.202 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.505 8.034 5.450 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.594 7.601 7.573 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.669 8.971 6.068 1.00 0.00 C ATOM 472 CE2 PHE A 43 6.757 8.538 8.192 1.00 0.00 C ATOM 473 CZ PHE A 43 5.795 9.222 7.439 1.00 0.00 C ATOM 0 H PHE A 43 7.990 8.168 3.413 1.00 0.00 H new ATOM 0 HA PHE A 43 10.267 7.305 5.162 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.779 5.622 4.963 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.916 5.764 6.289 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.408 7.839 4.392 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.337 7.074 8.153 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.927 9.500 5.488 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.854 8.733 9.250 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.149 9.944 7.917 1.00 0.00 H new ATOM 483 N LYS A 44 9.974 4.875 3.734 1.00 0.00 N ATOM 484 CA LYS A 44 10.340 3.911 2.658 1.00 0.00 C ATOM 485 C LYS A 44 10.427 2.505 3.257 1.00 0.00 C ATOM 486 O LYS A 44 11.293 2.220 4.060 1.00 0.00 O ATOM 487 CB LYS A 44 11.697 4.297 2.069 1.00 0.00 C ATOM 488 CG LYS A 44 12.691 4.556 3.203 1.00 0.00 C ATOM 489 CD LYS A 44 13.574 5.753 2.846 1.00 0.00 C ATOM 490 CE LYS A 44 13.990 6.480 4.126 1.00 0.00 C ATOM 491 NZ LYS A 44 12.910 7.422 4.535 1.00 0.00 N ATOM 0 H LYS A 44 9.935 4.479 4.673 1.00 0.00 H new ATOM 0 HA LYS A 44 9.585 3.932 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.065 3.500 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.596 5.188 1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.156 4.750 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.308 3.673 3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.457 5.418 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.034 6.433 2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.179 5.759 4.921 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.920 7.025 3.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.265 8.398 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.097 7.317 3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.613 7.208 5.509 1.00 0.00 H new ATOM 505 N ARG A 45 9.541 1.623 2.875 1.00 0.00 N ATOM 506 CA ARG A 45 9.584 0.239 3.431 1.00 0.00 C ATOM 507 C ARG A 45 8.246 -0.464 3.186 1.00 0.00 C ATOM 508 O ARG A 45 8.081 -1.180 2.218 1.00 0.00 O ATOM 509 CB ARG A 45 9.853 0.299 4.938 1.00 0.00 C ATOM 510 CG ARG A 45 11.248 -0.259 5.232 1.00 0.00 C ATOM 511 CD ARG A 45 11.691 0.179 6.628 1.00 0.00 C ATOM 512 NE ARG A 45 12.189 -1.003 7.388 1.00 0.00 N ATOM 513 CZ ARG A 45 11.465 -1.516 8.345 1.00 0.00 C ATOM 514 NH1 ARG A 45 10.943 -0.741 9.257 1.00 0.00 N ATOM 515 NH2 ARG A 45 11.263 -2.805 8.393 1.00 0.00 N ATOM 0 H ARG A 45 8.793 1.800 2.205 1.00 0.00 H new ATOM 0 HA ARG A 45 10.381 -0.317 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.780 1.328 5.290 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.099 -0.276 5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.237 -1.347 5.168 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.958 0.097 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.475 0.932 6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.857 0.640 7.158 1.00 0.00 H new ATOM 0 HE ARG A 45 13.096 -1.411 7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.101 0.266 9.222 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.377 -1.143 10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.671 -3.412 7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.697 -3.205 9.141 1.00 0.00 H new ATOM 529 N ARG A 46 7.289 -0.274 4.056 1.00 0.00 N ATOM 530 CA ARG A 46 5.971 -0.943 3.868 1.00 0.00 C ATOM 531 C ARG A 46 4.845 -0.025 4.354 1.00 0.00 C ATOM 532 O ARG A 46 4.943 1.183 4.292 1.00 0.00 O ATOM 533 CB ARG A 46 5.944 -2.248 4.666 1.00 0.00 C ATOM 534 CG ARG A 46 7.171 -3.092 4.309 1.00 0.00 C ATOM 535 CD ARG A 46 6.831 -4.576 4.450 1.00 0.00 C ATOM 536 NE ARG A 46 7.317 -5.313 3.250 1.00 0.00 N ATOM 537 CZ ARG A 46 6.761 -5.106 2.088 1.00 0.00 C ATOM 538 NH1 ARG A 46 5.729 -5.817 1.723 1.00 0.00 N ATOM 539 NH2 ARG A 46 7.236 -4.188 1.292 1.00 0.00 N ATOM 0 H ARG A 46 7.364 0.314 4.886 1.00 0.00 H new ATOM 0 HA ARG A 46 5.826 -1.157 2.809 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.936 -2.033 5.735 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.032 -2.802 4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.489 -2.877 3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.004 -2.836 4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.292 -4.982 5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.754 -4.705 4.558 1.00 0.00 H new ATOM 0 HE ARG A 46 8.084 -5.979 3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.358 -6.534 2.346 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.294 -5.656 0.815 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.042 -3.632 1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.801 -4.026 0.384 1.00 0.00 H new ATOM 553 N TYR A 47 3.773 -0.591 4.838 1.00 0.00 N ATOM 554 CA TYR A 47 2.638 0.256 5.323 1.00 0.00 C ATOM 555 C TYR A 47 2.906 0.660 6.766 1.00 0.00 C ATOM 556 O TYR A 47 2.039 0.578 7.612 1.00 0.00 O ATOM 557 CB TYR A 47 1.304 -0.510 5.285 1.00 0.00 C ATOM 558 CG TYR A 47 1.514 -1.926 4.821 1.00 0.00 C ATOM 559 CD1 TYR A 47 1.779 -2.185 3.476 1.00 0.00 C ATOM 560 CD2 TYR A 47 1.447 -2.978 5.741 1.00 0.00 C ATOM 561 CE1 TYR A 47 1.975 -3.501 3.042 1.00 0.00 C ATOM 562 CE2 TYR A 47 1.643 -4.295 5.312 1.00 0.00 C ATOM 563 CZ TYR A 47 1.907 -4.557 3.960 1.00 0.00 C ATOM 564 OH TYR A 47 2.100 -5.856 3.535 1.00 0.00 O ATOM 0 H TYR A 47 3.631 -1.598 4.920 1.00 0.00 H new ATOM 0 HA TYR A 47 2.565 1.126 4.670 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.852 -0.511 6.277 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.607 -0.003 4.617 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.833 -1.370 2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.244 -2.773 6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.178 -3.702 2.001 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.591 -5.108 6.021 1.00 0.00 H new ATOM 0 HH TYR A 47 2.020 -6.465 4.298 1.00 0.00 H new ATOM 574 N ASN A 48 4.094 1.089 7.064 1.00 0.00 N ATOM 575 CA ASN A 48 4.382 1.481 8.461 1.00 0.00 C ATOM 576 C ASN A 48 4.042 2.959 8.641 1.00 0.00 C ATOM 577 O ASN A 48 3.509 3.375 9.655 1.00 0.00 O ATOM 578 CB ASN A 48 5.860 1.245 8.771 1.00 0.00 C ATOM 579 CG ASN A 48 6.216 -0.214 8.480 1.00 0.00 C ATOM 580 OD1 ASN A 48 7.359 -0.534 8.220 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.277 -1.121 8.512 1.00 0.00 N ATOM 0 H ASN A 48 4.869 1.184 6.408 1.00 0.00 H new ATOM 0 HA ASN A 48 3.780 0.881 9.144 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.479 1.909 8.168 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.065 1.479 9.816 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.504 -2.097 8.319 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.317 -0.854 8.730 1.00 0.00 H new ATOM 588 N ILE A 49 4.334 3.759 7.654 1.00 0.00 N ATOM 589 CA ILE A 49 4.010 5.208 7.770 1.00 0.00 C ATOM 590 C ILE A 49 2.495 5.336 7.940 1.00 0.00 C ATOM 591 O ILE A 49 2.006 6.259 8.555 1.00 0.00 O ATOM 592 CB ILE A 49 4.499 5.998 6.528 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.334 6.326 5.587 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.541 5.194 5.750 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.786 5.035 4.988 1.00 0.00 C ATOM 0 H ILE A 49 4.778 3.476 6.780 1.00 0.00 H new ATOM 0 HA ILE A 49 4.524 5.635 8.632 1.00 0.00 H new ATOM 0 HB ILE A 49 4.943 6.925 6.891 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.548 6.849 6.132 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.670 6.994 4.794 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.870 5.767 4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.396 4.987 6.394 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.101 4.254 5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.958 5.267 4.319 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.574 4.530 4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.434 4.383 5.788 1.00 0.00 H new ATOM 607 N ARG A 50 1.753 4.403 7.404 1.00 0.00 N ATOM 608 CA ARG A 50 0.274 4.457 7.541 1.00 0.00 C ATOM 609 C ARG A 50 -0.068 4.601 9.022 1.00 0.00 C ATOM 610 O ARG A 50 -0.791 5.494 9.421 1.00 0.00 O ATOM 611 CB ARG A 50 -0.338 3.163 6.997 1.00 0.00 C ATOM 612 CG ARG A 50 -1.583 3.491 6.170 1.00 0.00 C ATOM 613 CD ARG A 50 -1.723 2.475 5.033 1.00 0.00 C ATOM 614 NE ARG A 50 -3.128 1.981 4.978 1.00 0.00 N ATOM 615 CZ ARG A 50 -3.394 0.833 4.418 1.00 0.00 C ATOM 616 NH1 ARG A 50 -3.052 0.615 3.179 1.00 0.00 N ATOM 617 NH2 ARG A 50 -4.003 -0.100 5.099 1.00 0.00 N ATOM 0 H ARG A 50 2.111 3.606 6.877 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.125 5.302 6.980 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.391 2.635 6.382 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.601 2.499 7.821 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.470 3.468 6.803 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.507 4.500 5.764 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.451 2.936 4.084 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.039 1.641 5.190 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.881 2.540 5.378 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.576 1.343 2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.261 -0.283 2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.271 0.069 6.069 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.211 -0.998 4.661 1.00 0.00 H new ATOM 631 N SER A 51 0.462 3.738 9.844 1.00 0.00 N ATOM 632 CA SER A 51 0.187 3.836 11.301 1.00 0.00 C ATOM 633 C SER A 51 0.658 5.203 11.791 1.00 0.00 C ATOM 634 O SER A 51 0.033 5.830 12.624 1.00 0.00 O ATOM 635 CB SER A 51 0.943 2.733 12.043 1.00 0.00 C ATOM 636 OG SER A 51 0.237 2.393 13.228 1.00 0.00 O ATOM 0 H SER A 51 1.073 2.970 9.568 1.00 0.00 H new ATOM 0 HA SER A 51 -0.880 3.719 11.489 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.048 1.856 11.405 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.950 3.070 12.290 1.00 0.00 H new ATOM 0 HG SER A 51 0.719 1.685 13.704 1.00 0.00 H new ATOM 642 N HIS A 52 1.757 5.675 11.268 1.00 0.00 N ATOM 643 CA HIS A 52 2.267 7.009 11.692 1.00 0.00 C ATOM 644 C HIS A 52 1.166 8.048 11.469 1.00 0.00 C ATOM 645 O HIS A 52 0.951 8.925 12.281 1.00 0.00 O ATOM 646 CB HIS A 52 3.541 7.349 10.874 1.00 0.00 C ATOM 647 CG HIS A 52 3.468 8.748 10.302 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.354 9.748 10.671 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.593 9.331 9.420 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.986 10.872 10.027 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.914 10.672 9.252 1.00 0.00 N ATOM 0 H HIS A 52 2.322 5.196 10.567 1.00 0.00 H new ATOM 0 HA HIS A 52 2.533 7.006 12.749 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.420 7.260 11.512 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.660 6.628 10.065 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.141 9.650 11.313 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.776 8.823 8.929 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.495 11.820 10.124 1.00 0.00 H new ATOM 659 N ILE A 53 0.462 7.946 10.382 1.00 0.00 N ATOM 660 CA ILE A 53 -0.628 8.916 10.116 1.00 0.00 C ATOM 661 C ILE A 53 -1.708 8.711 11.168 1.00 0.00 C ATOM 662 O ILE A 53 -2.025 9.601 11.928 1.00 0.00 O ATOM 663 CB ILE A 53 -1.226 8.656 8.726 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.113 8.500 7.688 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.116 9.827 8.323 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.734 8.310 6.302 1.00 0.00 C ATOM 0 H ILE A 53 0.595 7.232 9.666 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.241 9.934 10.153 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.812 7.738 8.767 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.530 9.380 7.693 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.515 7.645 7.938 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.539 9.640 7.336 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.922 9.938 9.048 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.524 10.742 8.296 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.057 8.199 5.561 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.359 7.417 6.303 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.343 9.179 6.054 1.00 0.00 H new ATOM 678 N GLN A 54 -2.260 7.529 11.217 1.00 0.00 N ATOM 679 CA GLN A 54 -3.322 7.225 12.214 1.00 0.00 C ATOM 680 C GLN A 54 -2.994 7.906 13.535 1.00 0.00 C ATOM 681 O GLN A 54 -3.875 8.262 14.291 1.00 0.00 O ATOM 682 CB GLN A 54 -3.410 5.712 12.428 1.00 0.00 C ATOM 683 CG GLN A 54 -4.847 5.244 12.194 1.00 0.00 C ATOM 684 CD GLN A 54 -4.871 4.217 11.062 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.609 3.253 11.114 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.086 4.383 10.031 1.00 0.00 N ATOM 0 H GLN A 54 -2.016 6.753 10.601 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.278 7.594 11.843 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.734 5.198 11.745 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.094 5.459 13.440 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.251 4.805 13.106 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.481 6.094 11.942 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.466 5.192 9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.093 3.704 9.270 1.00 0.00 H new ATOM 695 N THR A 55 -1.740 8.104 13.824 1.00 0.00 N ATOM 696 CA THR A 55 -1.405 8.781 15.099 1.00 0.00 C ATOM 697 C THR A 55 -1.614 10.279 14.924 1.00 0.00 C ATOM 698 O THR A 55 -2.270 10.922 15.718 1.00 0.00 O ATOM 699 CB THR A 55 0.050 8.494 15.481 1.00 0.00 C ATOM 700 OG1 THR A 55 0.575 7.493 14.621 1.00 0.00 O ATOM 701 CG2 THR A 55 0.114 8.011 16.930 1.00 0.00 C ATOM 0 H THR A 55 -0.947 7.831 13.243 1.00 0.00 H new ATOM 0 HA THR A 55 -2.049 8.408 15.896 1.00 0.00 H new ATOM 0 HB THR A 55 0.639 9.405 15.379 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.507 7.309 14.863 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.150 7.807 17.200 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.288 8.781 17.588 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.475 7.100 17.036 1.00 0.00 H new ATOM 709 N HIS A 56 -1.073 10.842 13.883 1.00 0.00 N ATOM 710 CA HIS A 56 -1.259 12.288 13.660 1.00 0.00 C ATOM 711 C HIS A 56 -2.428 12.499 12.698 1.00 0.00 C ATOM 712 O HIS A 56 -2.552 13.518 12.050 1.00 0.00 O ATOM 713 CB HIS A 56 0.055 12.888 13.155 1.00 0.00 C ATOM 714 CG HIS A 56 0.136 13.007 11.656 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.421 14.066 10.956 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.871 12.305 10.744 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.017 13.978 9.682 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.810 12.919 9.502 1.00 0.00 N ATOM 0 H HIS A 56 -0.512 10.359 13.181 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.511 12.804 14.586 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.184 13.877 13.596 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.883 12.272 13.506 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.045 14.779 11.333 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.421 11.401 10.959 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.243 14.679 8.903 1.00 0.00 H new ATOM 726 N LEU A 57 -3.311 11.532 12.650 1.00 0.00 N ATOM 727 CA LEU A 57 -4.517 11.641 11.788 1.00 0.00 C ATOM 728 C LEU A 57 -5.750 11.217 12.596 1.00 0.00 C ATOM 729 O LEU A 57 -6.863 11.589 12.280 1.00 0.00 O ATOM 730 CB LEU A 57 -4.387 10.738 10.558 1.00 0.00 C ATOM 731 CG LEU A 57 -4.377 11.605 9.303 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.596 12.529 9.309 1.00 0.00 C ATOM 733 CD2 LEU A 57 -3.099 12.444 9.286 1.00 0.00 C ATOM 0 H LEU A 57 -3.242 10.663 13.180 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.619 12.674 11.454 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.470 10.151 10.617 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.216 10.031 10.521 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.412 10.970 8.417 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.588 13.148 8.412 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.506 11.930 9.328 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.564 13.168 10.191 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.084 13.067 8.392 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.069 13.079 10.171 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.231 11.785 9.283 1.00 0.00 H new