USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 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 -140:sc= -4.06! USER MOD Set 1.2: A 39 CYS SG : rot 103:sc= -0.281 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.56! C(o=-18!,f=-17!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -4.77! C(o=-18!,f=-17!) 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 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 124:sc= 0.621 USER MOD Single : A 40 THR OG1 : rot -53:sc= 0.197 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.948 X(o=-0.95,f=-0.83) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -7.07! K(o=-7.1!,f=-1.5) USER MOD Single : A 55 THR OG1 : rot 56:sc= 0.793 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.850 7.417 6.151 1.00 0.00 N ATOM 93 CA ILE A 20 -5.449 6.918 6.057 1.00 0.00 C ATOM 94 C ILE A 20 -5.045 6.826 4.588 1.00 0.00 C ATOM 95 O ILE A 20 -4.062 7.401 4.161 1.00 0.00 O ATOM 96 CB ILE A 20 -5.351 5.530 6.694 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.223 5.475 7.953 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.896 5.246 7.069 1.00 0.00 C ATOM 99 CD1 ILE A 20 -6.000 6.736 8.790 1.00 0.00 C ATOM 0 HA ILE A 20 -4.785 7.605 6.582 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.699 4.781 5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.274 5.392 7.676 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.977 4.590 8.539 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.824 4.258 7.523 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.276 5.280 6.173 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.550 5.998 7.779 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.622 6.694 9.684 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.951 6.800 9.080 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.268 7.614 8.203 1.00 0.00 H new ATOM 111 N ASP A 21 -5.799 6.104 3.813 1.00 0.00 N ATOM 112 CA ASP A 21 -5.471 5.967 2.366 1.00 0.00 C ATOM 113 C ASP A 21 -5.703 7.305 1.664 1.00 0.00 C ATOM 114 O ASP A 21 -5.277 7.513 0.545 1.00 0.00 O ATOM 115 CB ASP A 21 -6.369 4.897 1.740 1.00 0.00 C ATOM 116 CG ASP A 21 -6.467 3.696 2.682 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.682 3.634 3.614 1.00 0.00 O ATOM 118 OD2 ASP A 21 -7.325 2.860 2.455 1.00 0.00 O ATOM 0 H ASP A 21 -6.632 5.600 4.118 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.427 5.675 2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.362 5.306 1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.964 4.585 0.777 1.00 0.00 H new ATOM 123 N LYS A 22 -6.378 8.215 2.313 1.00 0.00 N ATOM 124 CA LYS A 22 -6.637 9.541 1.685 1.00 0.00 C ATOM 125 C LYS A 22 -5.351 10.370 1.689 1.00 0.00 C ATOM 126 O LYS A 22 -5.301 11.456 1.146 1.00 0.00 O ATOM 127 CB LYS A 22 -7.719 10.276 2.478 1.00 0.00 C ATOM 128 CG LYS A 22 -9.079 10.062 1.809 1.00 0.00 C ATOM 129 CD LYS A 22 -9.847 11.384 1.779 1.00 0.00 C ATOM 130 CE LYS A 22 -9.099 12.392 0.905 1.00 0.00 C ATOM 131 NZ LYS A 22 -9.614 12.319 -0.491 1.00 0.00 N ATOM 0 H LYS A 22 -6.761 8.097 3.251 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.972 9.397 0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.745 9.909 3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.489 11.340 2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.942 9.686 0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.650 9.310 2.354 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.852 11.224 1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.957 11.775 2.790 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.230 13.399 1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.030 12.180 0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.105 13.004 -1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.467 11.360 -0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.630 12.541 -0.498 1.00 0.00 H new ATOM 145 N TYR A 23 -4.309 9.870 2.297 1.00 0.00 N ATOM 146 CA TYR A 23 -3.033 10.636 2.331 1.00 0.00 C ATOM 147 C TYR A 23 -1.853 9.666 2.437 1.00 0.00 C ATOM 148 O TYR A 23 -0.961 9.844 3.241 1.00 0.00 O ATOM 149 CB TYR A 23 -3.032 11.575 3.540 1.00 0.00 C ATOM 150 CG TYR A 23 -4.013 12.696 3.304 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.900 13.496 2.161 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.036 12.937 4.228 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.811 14.536 1.941 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.947 13.977 4.010 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.835 14.777 2.866 1.00 0.00 C ATOM 156 OH TYR A 23 -6.732 15.802 2.649 1.00 0.00 O ATOM 0 H TYR A 23 -4.287 8.967 2.770 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.939 11.221 1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.301 11.025 4.442 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.032 11.979 3.700 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.110 13.311 1.449 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.123 12.320 5.110 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.724 15.152 1.058 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.736 14.162 4.724 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.379 15.832 3.385 1.00 0.00 H new ATOM 166 N VAL A 24 -1.842 8.643 1.627 1.00 0.00 N ATOM 167 CA VAL A 24 -0.720 7.663 1.678 1.00 0.00 C ATOM 168 C VAL A 24 -0.244 7.366 0.254 1.00 0.00 C ATOM 169 O VAL A 24 -1.020 6.993 -0.604 1.00 0.00 O ATOM 170 CB VAL A 24 -1.199 6.369 2.336 1.00 0.00 C ATOM 171 CG1 VAL A 24 -0.069 5.337 2.318 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.604 6.655 3.784 1.00 0.00 C ATOM 0 H VAL A 24 -2.561 8.443 0.932 1.00 0.00 H new ATOM 0 HA VAL A 24 0.102 8.080 2.260 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.056 5.978 1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.411 4.415 2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.222 5.134 1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.788 5.727 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.946 5.733 4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.746 7.046 4.331 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.409 7.390 3.798 1.00 0.00 H new ATOM 182 N LYS A 25 1.025 7.529 -0.006 1.00 0.00 N ATOM 183 CA LYS A 25 1.543 7.256 -1.377 1.00 0.00 C ATOM 184 C LYS A 25 2.743 6.310 -1.295 1.00 0.00 C ATOM 185 O LYS A 25 3.865 6.731 -1.096 1.00 0.00 O ATOM 186 CB LYS A 25 1.975 8.571 -2.030 1.00 0.00 C ATOM 187 CG LYS A 25 1.294 8.713 -3.394 1.00 0.00 C ATOM 188 CD LYS A 25 2.343 9.053 -4.456 1.00 0.00 C ATOM 189 CE LYS A 25 1.894 10.289 -5.238 1.00 0.00 C ATOM 190 NZ LYS A 25 2.690 11.471 -4.802 1.00 0.00 N ATOM 0 H LYS A 25 1.724 7.839 0.670 1.00 0.00 H new ATOM 0 HA LYS A 25 0.758 6.793 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.709 9.412 -1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.058 8.591 -2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.783 7.786 -3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.535 9.495 -3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.308 9.239 -3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.477 8.210 -5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.026 10.123 -6.307 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.832 10.471 -5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.384 12.311 -5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.543 11.633 -3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.699 11.296 -4.982 1.00 0.00 H new ATOM 204 N GLU A 26 2.517 5.034 -1.452 1.00 0.00 N ATOM 205 CA GLU A 26 3.646 4.064 -1.389 1.00 0.00 C ATOM 206 C GLU A 26 4.313 3.976 -2.763 1.00 0.00 C ATOM 207 O GLU A 26 3.652 3.964 -3.783 1.00 0.00 O ATOM 208 CB GLU A 26 3.114 2.686 -0.990 1.00 0.00 C ATOM 209 CG GLU A 26 2.281 2.108 -2.137 1.00 0.00 C ATOM 210 CD GLU A 26 1.546 0.856 -1.654 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.636 0.559 -0.474 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.906 0.216 -2.471 1.00 0.00 O ATOM 0 H GLU A 26 1.599 4.622 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 26 4.374 4.398 -0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.943 2.018 -0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.506 2.766 -0.089 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.564 2.850 -2.490 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.926 1.861 -2.980 1.00 0.00 H new ATOM 219 N MET A 27 5.616 3.921 -2.801 1.00 0.00 N ATOM 220 CA MET A 27 6.316 3.840 -4.113 1.00 0.00 C ATOM 221 C MET A 27 6.880 2.426 -4.310 1.00 0.00 C ATOM 222 O MET A 27 7.347 1.808 -3.369 1.00 0.00 O ATOM 223 CB MET A 27 7.458 4.855 -4.142 1.00 0.00 C ATOM 224 CG MET A 27 7.523 5.511 -5.523 1.00 0.00 C ATOM 225 SD MET A 27 8.236 7.167 -5.371 1.00 0.00 S ATOM 226 CE MET A 27 6.678 8.069 -5.187 1.00 0.00 C ATOM 0 H MET A 27 6.224 3.929 -1.982 1.00 0.00 H new ATOM 0 HA MET A 27 5.611 4.061 -4.915 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.304 5.613 -3.374 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.403 4.361 -3.917 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.127 4.904 -6.198 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.525 5.572 -5.956 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.885 9.133 -5.076 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.059 7.910 -6.070 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.151 7.708 -4.304 1.00 0.00 H new ATOM 236 N PRO A 28 6.823 1.960 -5.535 1.00 0.00 N ATOM 237 CA PRO A 28 7.314 0.618 -5.896 1.00 0.00 C ATOM 238 C PRO A 28 8.839 0.581 -5.842 1.00 0.00 C ATOM 239 O PRO A 28 9.449 -0.467 -5.909 1.00 0.00 O ATOM 240 CB PRO A 28 6.787 0.405 -7.319 1.00 0.00 C ATOM 241 CG PRO A 28 6.502 1.813 -7.890 1.00 0.00 C ATOM 242 CD PRO A 28 6.291 2.736 -6.676 1.00 0.00 C ATOM 0 HA PRO A 28 6.977 -0.165 -5.217 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.520 -0.122 -7.930 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.882 -0.202 -7.312 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.334 2.160 -8.503 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.619 1.802 -8.529 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.821 3.681 -6.797 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.237 2.977 -6.537 1.00 0.00 H new ATOM 250 N ASP A 29 9.456 1.717 -5.690 1.00 0.00 N ATOM 251 CA ASP A 29 10.937 1.743 -5.596 1.00 0.00 C ATOM 252 C ASP A 29 11.321 1.688 -4.118 1.00 0.00 C ATOM 253 O ASP A 29 12.406 2.071 -3.734 1.00 0.00 O ATOM 254 CB ASP A 29 11.496 3.021 -6.236 1.00 0.00 C ATOM 255 CG ASP A 29 10.518 4.181 -6.032 1.00 0.00 C ATOM 256 OD1 ASP A 29 10.254 4.511 -4.890 1.00 0.00 O ATOM 257 OD2 ASP A 29 10.054 4.719 -7.022 1.00 0.00 O ATOM 0 H ASP A 29 8.999 2.627 -5.627 1.00 0.00 H new ATOM 0 HA ASP A 29 11.356 0.890 -6.129 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.461 3.267 -5.794 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.665 2.860 -7.301 1.00 0.00 H new ATOM 262 N LYS A 30 10.418 1.214 -3.293 1.00 0.00 N ATOM 263 CA LYS A 30 10.682 1.117 -1.832 1.00 0.00 C ATOM 264 C LYS A 30 10.667 2.515 -1.220 1.00 0.00 C ATOM 265 O LYS A 30 11.649 2.980 -0.676 1.00 0.00 O ATOM 266 CB LYS A 30 12.039 0.456 -1.589 1.00 0.00 C ATOM 267 CG LYS A 30 12.042 -0.944 -2.206 1.00 0.00 C ATOM 268 CD LYS A 30 13.478 -1.342 -2.558 1.00 0.00 C ATOM 269 CE LYS A 30 13.454 -2.473 -3.587 1.00 0.00 C ATOM 270 NZ LYS A 30 13.164 -3.763 -2.899 1.00 0.00 N ATOM 0 H LYS A 30 9.496 0.886 -3.580 1.00 0.00 H new ATOM 0 HA LYS A 30 9.907 0.509 -1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.833 1.060 -2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.239 0.394 -0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.615 -1.663 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.419 -0.961 -3.100 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.017 -0.483 -2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.008 -1.663 -1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.696 -2.274 -4.345 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.413 -2.531 -4.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.147 -4.533 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.903 -3.953 -2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.239 -3.704 -2.427 1.00 0.00 H new ATOM 284 N THR A 31 9.553 3.192 -1.308 1.00 0.00 N ATOM 285 CA THR A 31 9.471 4.560 -0.732 1.00 0.00 C ATOM 286 C THR A 31 8.073 4.790 -0.152 1.00 0.00 C ATOM 287 O THR A 31 7.226 3.921 -0.182 1.00 0.00 O ATOM 288 CB THR A 31 9.748 5.587 -1.827 1.00 0.00 C ATOM 289 OG1 THR A 31 10.758 5.091 -2.694 1.00 0.00 O ATOM 290 CG2 THR A 31 10.213 6.901 -1.198 1.00 0.00 C ATOM 0 H THR A 31 8.699 2.855 -1.753 1.00 0.00 H new ATOM 0 HA THR A 31 10.211 4.666 0.062 1.00 0.00 H new ATOM 0 HB THR A 31 8.835 5.765 -2.395 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.422 5.079 -3.615 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.409 7.631 -1.983 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.436 7.282 -0.535 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.125 6.728 -0.627 1.00 0.00 H new ATOM 298 N PHE A 32 7.827 5.958 0.378 1.00 0.00 N ATOM 299 CA PHE A 32 6.487 6.249 0.962 1.00 0.00 C ATOM 300 C PHE A 32 6.344 7.760 1.162 1.00 0.00 C ATOM 301 O PHE A 32 7.293 8.439 1.505 1.00 0.00 O ATOM 302 CB PHE A 32 6.351 5.541 2.310 1.00 0.00 C ATOM 303 CG PHE A 32 5.481 4.316 2.149 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.087 4.437 2.199 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.068 3.061 1.951 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.281 3.302 2.050 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.263 1.927 1.803 1.00 0.00 C ATOM 308 CZ PHE A 32 3.869 2.047 1.852 1.00 0.00 C ATOM 0 H PHE A 32 8.498 6.724 0.432 1.00 0.00 H new ATOM 0 HA PHE A 32 5.708 5.892 0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.334 5.255 2.684 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.914 6.217 3.045 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.634 5.405 2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.143 2.968 1.912 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.206 3.395 2.088 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.717 0.959 1.651 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.247 1.171 1.737 1.00 0.00 H new ATOM 318 N GLU A 33 5.173 8.294 0.947 1.00 0.00 N ATOM 319 CA GLU A 33 4.988 9.763 1.119 1.00 0.00 C ATOM 320 C GLU A 33 3.600 10.057 1.695 1.00 0.00 C ATOM 321 O GLU A 33 2.589 9.840 1.056 1.00 0.00 O ATOM 322 CB GLU A 33 5.132 10.454 -0.238 1.00 0.00 C ATOM 323 CG GLU A 33 4.994 11.968 -0.059 1.00 0.00 C ATOM 324 CD GLU A 33 5.317 12.668 -1.381 1.00 0.00 C ATOM 325 OE1 GLU A 33 4.780 12.255 -2.395 1.00 0.00 O ATOM 326 OE2 GLU A 33 6.096 13.606 -1.357 1.00 0.00 O ATOM 0 H GLU A 33 4.340 7.780 0.661 1.00 0.00 H new ATOM 0 HA GLU A 33 5.745 10.139 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.101 10.216 -0.678 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.371 10.088 -0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.982 12.217 0.259 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.668 12.316 0.724 1.00 0.00 H new ATOM 333 N CYS A 34 3.551 10.569 2.893 1.00 0.00 N ATOM 334 CA CYS A 34 2.243 10.905 3.523 1.00 0.00 C ATOM 335 C CYS A 34 1.702 12.177 2.856 1.00 0.00 C ATOM 336 O CYS A 34 2.234 13.256 3.033 1.00 0.00 O ATOM 337 CB CYS A 34 2.479 11.133 5.020 1.00 0.00 C ATOM 338 SG CYS A 34 0.924 11.482 5.874 1.00 0.00 S ATOM 0 H CYS A 34 4.369 10.771 3.468 1.00 0.00 H new ATOM 0 HA CYS A 34 1.517 10.102 3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.948 10.251 5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.170 11.964 5.161 1.00 0.00 H new ATOM 0 HG CYS A 34 1.115 12.413 6.761 1.00 0.00 H new ATOM 343 N LEU A 35 0.672 12.052 2.059 1.00 0.00 N ATOM 344 CA LEU A 35 0.121 13.245 1.342 1.00 0.00 C ATOM 345 C LEU A 35 -0.698 14.133 2.282 1.00 0.00 C ATOM 346 O LEU A 35 -1.317 15.087 1.853 1.00 0.00 O ATOM 347 CB LEU A 35 -0.772 12.773 0.193 1.00 0.00 C ATOM 348 CG LEU A 35 0.019 11.837 -0.721 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.459 10.398 -0.516 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.202 12.243 -2.180 1.00 0.00 C ATOM 0 H LEU A 35 0.187 11.174 1.872 1.00 0.00 H new ATOM 0 HA LEU A 35 0.958 13.830 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.648 12.258 0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.135 13.630 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 35 1.080 11.906 -0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.105 9.731 -1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.303 10.107 0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.520 10.329 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.362 11.576 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.263 12.174 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.138 13.268 -2.328 1.00 0.00 H new ATOM 362 N PHE A 36 -0.714 13.845 3.551 1.00 0.00 N ATOM 363 CA PHE A 36 -1.502 14.701 4.482 1.00 0.00 C ATOM 364 C PHE A 36 -0.942 16.126 4.443 1.00 0.00 C ATOM 365 O PHE A 36 0.257 16.315 4.368 1.00 0.00 O ATOM 366 CB PHE A 36 -1.392 14.148 5.902 1.00 0.00 C ATOM 367 CG PHE A 36 -2.184 15.017 6.851 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.636 16.211 7.331 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.463 14.622 7.257 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.364 17.008 8.220 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.194 15.420 8.143 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.645 16.613 8.627 1.00 0.00 C ATOM 0 H PHE A 36 -0.222 13.063 3.983 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.549 14.707 4.180 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.765 13.124 5.934 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.347 14.116 6.210 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.650 16.518 7.015 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.886 13.700 6.886 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.939 17.928 8.593 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.182 15.116 8.454 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.208 17.228 9.313 1.00 0.00 H new ATOM 382 N PRO A 37 -1.825 17.092 4.494 1.00 0.00 N ATOM 383 CA PRO A 37 -1.438 18.512 4.465 1.00 0.00 C ATOM 384 C PRO A 37 -0.862 18.927 5.817 1.00 0.00 C ATOM 385 O PRO A 37 -1.558 18.997 6.810 1.00 0.00 O ATOM 386 CB PRO A 37 -2.750 19.241 4.162 1.00 0.00 C ATOM 387 CG PRO A 37 -3.886 18.280 4.583 1.00 0.00 C ATOM 388 CD PRO A 37 -3.281 16.863 4.591 1.00 0.00 C ATOM 0 HA PRO A 37 -0.666 18.737 3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.810 20.179 4.713 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.822 19.488 3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.271 18.543 5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.723 18.340 3.887 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.540 16.324 5.503 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.648 16.268 3.754 1.00 0.00 H new ATOM 396 N GLY A 38 0.414 19.186 5.859 1.00 0.00 N ATOM 397 CA GLY A 38 1.057 19.578 7.140 1.00 0.00 C ATOM 398 C GLY A 38 2.113 18.531 7.491 1.00 0.00 C ATOM 399 O GLY A 38 2.980 18.756 8.311 1.00 0.00 O ATOM 0 H GLY A 38 1.042 19.142 5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.515 20.563 7.048 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.312 19.646 7.933 1.00 0.00 H new ATOM 403 N CYS A 39 2.042 17.384 6.871 1.00 0.00 N ATOM 404 CA CYS A 39 3.041 16.315 7.160 1.00 0.00 C ATOM 405 C CYS A 39 4.392 16.699 6.558 1.00 0.00 C ATOM 406 O CYS A 39 4.496 17.616 5.768 1.00 0.00 O ATOM 407 CB CYS A 39 2.574 14.999 6.540 1.00 0.00 C ATOM 408 SG CYS A 39 3.444 13.617 7.322 1.00 0.00 S ATOM 0 H CYS A 39 1.335 17.141 6.177 1.00 0.00 H new ATOM 0 HA CYS A 39 3.140 16.199 8.239 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.498 14.885 6.671 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.766 15.002 5.467 1.00 0.00 H new ATOM 0 HG CYS A 39 2.656 13.037 8.178 1.00 0.00 H new ATOM 413 N THR A 40 5.428 15.998 6.923 1.00 0.00 N ATOM 414 CA THR A 40 6.774 16.310 6.373 1.00 0.00 C ATOM 415 C THR A 40 7.707 15.127 6.631 1.00 0.00 C ATOM 416 O THR A 40 8.903 15.287 6.775 1.00 0.00 O ATOM 417 CB THR A 40 7.331 17.560 7.061 1.00 0.00 C ATOM 418 OG1 THR A 40 6.276 18.483 7.288 1.00 0.00 O ATOM 419 CG2 THR A 40 8.393 18.205 6.168 1.00 0.00 C ATOM 0 H THR A 40 5.399 15.219 7.581 1.00 0.00 H new ATOM 0 HA THR A 40 6.699 16.492 5.301 1.00 0.00 H new ATOM 0 HB THR A 40 7.781 17.281 8.014 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.805 18.655 6.446 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.789 19.094 6.658 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.202 17.496 5.994 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.945 18.485 5.214 1.00 0.00 H new ATOM 427 N LYS A 41 7.170 13.937 6.702 1.00 0.00 N ATOM 428 CA LYS A 41 8.035 12.752 6.961 1.00 0.00 C ATOM 429 C LYS A 41 7.732 11.643 5.948 1.00 0.00 C ATOM 430 O LYS A 41 6.660 11.071 5.939 1.00 0.00 O ATOM 431 CB LYS A 41 7.772 12.234 8.377 1.00 0.00 C ATOM 432 CG LYS A 41 8.684 12.963 9.366 1.00 0.00 C ATOM 433 CD LYS A 41 7.871 13.406 10.583 1.00 0.00 C ATOM 434 CE LYS A 41 6.892 14.506 10.171 1.00 0.00 C ATOM 435 NZ LYS A 41 6.496 15.297 11.370 1.00 0.00 N ATOM 0 H LYS A 41 6.176 13.737 6.592 1.00 0.00 H new ATOM 0 HA LYS A 41 9.080 13.045 6.862 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.727 12.392 8.645 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.954 11.160 8.422 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.497 12.307 9.678 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.140 13.829 8.886 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.327 12.558 10.998 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.537 13.771 11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.353 15.158 9.429 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.010 14.066 9.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.830 16.045 11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.040 14.671 12.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.341 15.728 11.796 1.00 0.00 H new ATOM 449 N THR A 42 8.680 11.328 5.107 1.00 0.00 N ATOM 450 CA THR A 42 8.467 10.245 4.104 1.00 0.00 C ATOM 451 C THR A 42 9.171 8.980 4.596 1.00 0.00 C ATOM 452 O THR A 42 10.145 9.049 5.318 1.00 0.00 O ATOM 453 CB THR A 42 9.058 10.670 2.757 1.00 0.00 C ATOM 454 OG1 THR A 42 10.425 10.285 2.700 1.00 0.00 O ATOM 455 CG2 THR A 42 8.948 12.188 2.601 1.00 0.00 C ATOM 0 H THR A 42 9.596 11.776 5.071 1.00 0.00 H new ATOM 0 HA THR A 42 7.401 10.055 3.981 1.00 0.00 H new ATOM 0 HB THR A 42 8.507 10.185 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.805 10.555 1.838 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.370 12.487 1.641 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.900 12.483 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.496 12.677 3.406 1.00 0.00 H new ATOM 463 N PHE A 43 8.690 7.823 4.229 1.00 0.00 N ATOM 464 CA PHE A 43 9.347 6.572 4.705 1.00 0.00 C ATOM 465 C PHE A 43 9.594 5.635 3.520 1.00 0.00 C ATOM 466 O PHE A 43 9.499 6.028 2.374 1.00 0.00 O ATOM 467 CB PHE A 43 8.451 5.871 5.733 1.00 0.00 C ATOM 468 CG PHE A 43 7.510 6.872 6.367 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.464 7.422 5.615 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.680 7.247 7.705 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.590 8.346 6.198 1.00 0.00 C ATOM 472 CE2 PHE A 43 6.805 8.170 8.289 1.00 0.00 C ATOM 473 CZ PHE A 43 5.761 8.719 7.536 1.00 0.00 C ATOM 0 H PHE A 43 7.878 7.690 3.626 1.00 0.00 H new ATOM 0 HA PHE A 43 10.299 6.826 5.171 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.880 5.078 5.249 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.064 5.399 6.501 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.332 7.132 4.583 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.486 6.824 8.286 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.785 8.771 5.617 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.936 8.459 9.321 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.087 9.431 7.988 1.00 0.00 H new ATOM 483 N LYS A 44 9.916 4.398 3.788 1.00 0.00 N ATOM 484 CA LYS A 44 10.173 3.438 2.679 1.00 0.00 C ATOM 485 C LYS A 44 9.201 2.260 2.778 1.00 0.00 C ATOM 486 O LYS A 44 8.303 2.250 3.595 1.00 0.00 O ATOM 487 CB LYS A 44 11.610 2.919 2.777 1.00 0.00 C ATOM 488 CG LYS A 44 12.571 4.098 2.941 1.00 0.00 C ATOM 489 CD LYS A 44 13.994 3.649 2.606 1.00 0.00 C ATOM 490 CE LYS A 44 14.949 4.837 2.732 1.00 0.00 C ATOM 491 NZ LYS A 44 15.928 4.573 3.824 1.00 0.00 N ATOM 0 H LYS A 44 10.012 4.012 4.727 1.00 0.00 H new ATOM 0 HA LYS A 44 10.030 3.945 1.725 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.705 2.239 3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.864 2.351 1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.273 4.917 2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.529 4.476 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.302 2.849 3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.030 3.246 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.473 4.998 1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.388 5.747 2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.578 5.380 3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.420 4.440 4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.471 3.714 3.603 1.00 0.00 H new ATOM 505 N ARG A 45 9.375 1.267 1.947 1.00 0.00 N ATOM 506 CA ARG A 45 8.464 0.090 1.989 1.00 0.00 C ATOM 507 C ARG A 45 8.225 -0.317 3.444 1.00 0.00 C ATOM 508 O ARG A 45 9.151 -0.595 4.181 1.00 0.00 O ATOM 509 CB ARG A 45 9.105 -1.076 1.232 1.00 0.00 C ATOM 510 CG ARG A 45 8.351 -1.314 -0.078 1.00 0.00 C ATOM 511 CD ARG A 45 7.704 -2.699 -0.050 1.00 0.00 C ATOM 512 NE ARG A 45 6.690 -2.797 -1.138 1.00 0.00 N ATOM 513 CZ ARG A 45 5.418 -2.776 -0.846 1.00 0.00 C ATOM 514 NH1 ARG A 45 4.944 -1.844 -0.065 1.00 0.00 N ATOM 515 NH2 ARG A 45 4.622 -3.688 -1.333 1.00 0.00 N ATOM 0 H ARG A 45 10.110 1.222 1.241 1.00 0.00 H new ATOM 0 HA ARG A 45 7.513 0.348 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.153 -0.857 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.083 -1.977 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.588 -0.547 -0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.035 -1.238 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.464 -3.470 -0.177 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.233 -2.872 0.917 1.00 0.00 H new ATOM 0 HE ARG A 45 6.990 -2.880 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.567 -1.133 0.317 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.950 -1.827 0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.994 -4.417 -1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.628 -3.672 -1.105 1.00 0.00 H new ATOM 529 N ARG A 46 6.991 -0.352 3.867 1.00 0.00 N ATOM 530 CA ARG A 46 6.698 -0.738 5.277 1.00 0.00 C ATOM 531 C ARG A 46 5.233 -0.435 5.598 1.00 0.00 C ATOM 532 O ARG A 46 4.515 0.132 4.797 1.00 0.00 O ATOM 533 CB ARG A 46 7.601 0.060 6.221 1.00 0.00 C ATOM 534 CG ARG A 46 8.485 -0.900 7.019 1.00 0.00 C ATOM 535 CD ARG A 46 9.675 -0.134 7.602 1.00 0.00 C ATOM 536 NE ARG A 46 10.058 -0.731 8.913 1.00 0.00 N ATOM 537 CZ ARG A 46 9.437 -0.371 10.002 1.00 0.00 C ATOM 538 NH1 ARG A 46 8.372 -1.017 10.390 1.00 0.00 N ATOM 539 NH2 ARG A 46 9.881 0.636 10.704 1.00 0.00 N ATOM 0 H ARG A 46 6.174 -0.130 3.298 1.00 0.00 H new ATOM 0 HA ARG A 46 6.884 -1.804 5.407 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.221 0.751 5.650 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.995 0.661 6.899 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.908 -1.361 7.821 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.838 -1.706 6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.519 -0.173 6.913 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.416 0.917 7.731 1.00 0.00 H new ATOM 0 HE ARG A 46 10.807 -1.422 8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.025 -1.804 9.842 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.887 -0.735 11.242 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.714 1.141 10.401 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.395 0.918 11.556 1.00 0.00 H new ATOM 553 N TYR A 47 4.786 -0.805 6.767 1.00 0.00 N ATOM 554 CA TYR A 47 3.371 -0.536 7.147 1.00 0.00 C ATOM 555 C TYR A 47 3.364 0.193 8.485 1.00 0.00 C ATOM 556 O TYR A 47 2.390 0.173 9.211 1.00 0.00 O ATOM 557 CB TYR A 47 2.592 -1.849 7.311 1.00 0.00 C ATOM 558 CG TYR A 47 3.504 -3.032 7.095 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.015 -3.297 5.822 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.839 -3.859 8.174 1.00 0.00 C ATOM 561 CE1 TYR A 47 4.863 -4.393 5.623 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.687 -4.956 7.976 1.00 0.00 C ATOM 563 CZ TYR A 47 5.199 -5.223 6.700 1.00 0.00 C ATOM 564 OH TYR A 47 6.034 -6.304 6.505 1.00 0.00 O ATOM 0 H TYR A 47 5.341 -1.283 7.477 1.00 0.00 H new ATOM 0 HA TYR A 47 2.902 0.061 6.365 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.153 -1.897 8.308 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.768 -1.882 6.598 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.756 -2.657 4.992 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.444 -3.651 9.158 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.258 -4.598 4.639 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.946 -5.596 8.807 1.00 0.00 H new ATOM 0 HH TYR A 47 6.165 -6.773 7.355 1.00 0.00 H new ATOM 574 N ASN A 48 4.451 0.822 8.830 1.00 0.00 N ATOM 575 CA ASN A 48 4.505 1.530 10.131 1.00 0.00 C ATOM 576 C ASN A 48 4.083 2.987 9.940 1.00 0.00 C ATOM 577 O ASN A 48 3.550 3.614 10.836 1.00 0.00 O ATOM 578 CB ASN A 48 5.932 1.477 10.683 1.00 0.00 C ATOM 579 CG ASN A 48 5.980 0.539 11.892 1.00 0.00 C ATOM 580 OD1 ASN A 48 6.546 0.875 12.914 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.406 -0.631 11.819 1.00 0.00 N ATOM 0 H ASN A 48 5.300 0.875 8.268 1.00 0.00 H new ATOM 0 HA ASN A 48 3.826 1.047 10.834 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.618 1.128 9.912 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.258 2.476 10.972 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.432 -1.263 12.619 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.931 -0.913 10.962 1.00 0.00 H new ATOM 588 N ILE A 49 4.309 3.532 8.776 1.00 0.00 N ATOM 589 CA ILE A 49 3.909 4.948 8.545 1.00 0.00 C ATOM 590 C ILE A 49 2.381 5.027 8.585 1.00 0.00 C ATOM 591 O ILE A 49 1.810 6.010 9.014 1.00 0.00 O ATOM 592 CB ILE A 49 4.474 5.476 7.200 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.404 5.480 6.096 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.650 4.610 6.741 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.144 4.052 5.626 1.00 0.00 C ATOM 0 H ILE A 49 4.748 3.064 7.983 1.00 0.00 H new ATOM 0 HA ILE A 49 4.325 5.584 9.326 1.00 0.00 H new ATOM 0 HB ILE A 49 4.805 6.500 7.371 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.482 5.923 6.472 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.734 6.094 5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.036 4.992 5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.438 4.638 7.493 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.314 3.582 6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.385 4.059 4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.067 3.625 5.233 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.794 3.451 6.465 1.00 0.00 H new ATOM 607 N ARG A 50 1.715 3.989 8.157 1.00 0.00 N ATOM 608 CA ARG A 50 0.227 3.999 8.193 1.00 0.00 C ATOM 609 C ARG A 50 -0.214 4.303 9.621 1.00 0.00 C ATOM 610 O ARG A 50 -1.122 5.073 9.854 1.00 0.00 O ATOM 611 CB ARG A 50 -0.309 2.630 7.767 1.00 0.00 C ATOM 612 CG ARG A 50 -0.278 2.521 6.240 1.00 0.00 C ATOM 613 CD ARG A 50 -1.180 1.369 5.792 1.00 0.00 C ATOM 614 NE ARG A 50 -0.690 0.833 4.491 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.538 0.357 3.621 1.00 0.00 C ATOM 616 NH1 ARG A 50 -2.600 -0.283 4.028 1.00 0.00 N ATOM 617 NH2 ARG A 50 -1.325 0.523 2.344 1.00 0.00 N ATOM 0 H ARG A 50 2.136 3.138 7.785 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.161 4.755 7.510 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.294 1.838 8.211 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.328 2.497 8.131 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -0.614 3.456 5.791 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.743 2.352 5.898 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.182 0.581 6.545 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.208 1.716 5.691 1.00 0.00 H new ATOM 0 HE ARG A 50 0.308 0.838 4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.767 -0.411 5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.263 -0.655 3.348 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.496 1.025 2.026 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -1.988 0.151 1.664 1.00 0.00 H new ATOM 631 N SER A 51 0.441 3.718 10.585 1.00 0.00 N ATOM 632 CA SER A 51 0.078 3.993 11.999 1.00 0.00 C ATOM 633 C SER A 51 0.478 5.432 12.321 1.00 0.00 C ATOM 634 O SER A 51 -0.135 6.097 13.133 1.00 0.00 O ATOM 635 CB SER A 51 0.833 3.031 12.916 1.00 0.00 C ATOM 636 OG SER A 51 0.385 3.209 14.254 1.00 0.00 O ATOM 0 H SER A 51 1.211 3.062 10.453 1.00 0.00 H new ATOM 0 HA SER A 51 -0.993 3.857 12.150 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.667 2.002 12.598 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.905 3.215 12.852 1.00 0.00 H new ATOM 0 HG SER A 51 0.866 2.593 14.845 1.00 0.00 H new ATOM 642 N HIS A 52 1.506 5.915 11.677 1.00 0.00 N ATOM 643 CA HIS A 52 1.963 7.311 11.923 1.00 0.00 C ATOM 644 C HIS A 52 0.828 8.276 11.595 1.00 0.00 C ATOM 645 O HIS A 52 0.541 9.189 12.346 1.00 0.00 O ATOM 646 CB HIS A 52 3.207 7.590 11.043 1.00 0.00 C ATOM 647 CG HIS A 52 3.115 8.939 10.362 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.970 9.983 10.679 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.262 9.433 9.398 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.615 11.043 9.930 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.580 10.762 9.134 1.00 0.00 N ATOM 0 H HIS A 52 2.051 5.398 10.987 1.00 0.00 H new ATOM 0 HA HIS A 52 2.236 7.448 12.969 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.105 7.553 11.659 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.304 6.807 10.290 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.731 9.953 11.358 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.470 8.875 8.921 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.107 12.004 9.968 1.00 0.00 H new ATOM 659 N ILE A 53 0.178 8.088 10.491 1.00 0.00 N ATOM 660 CA ILE A 53 -0.931 9.010 10.150 1.00 0.00 C ATOM 661 C ILE A 53 -2.113 8.700 11.049 1.00 0.00 C ATOM 662 O ILE A 53 -2.932 9.536 11.318 1.00 0.00 O ATOM 663 CB ILE A 53 -1.353 8.876 8.684 1.00 0.00 C ATOM 664 CG1 ILE A 53 -1.104 7.459 8.164 1.00 0.00 C ATOM 665 CG2 ILE A 53 -0.551 9.858 7.845 1.00 0.00 C ATOM 666 CD1 ILE A 53 -1.568 7.381 6.712 1.00 0.00 C ATOM 0 H ILE A 53 0.362 7.346 9.816 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.588 10.034 10.301 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.420 9.089 8.612 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.045 7.211 8.236 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.643 6.733 8.772 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.846 9.769 6.799 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.743 10.874 8.191 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.512 9.637 7.943 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.396 6.375 6.329 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.631 7.613 6.657 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.008 8.099 6.112 1.00 0.00 H new ATOM 678 N GLN A 54 -2.215 7.507 11.533 1.00 0.00 N ATOM 679 CA GLN A 54 -3.363 7.204 12.419 1.00 0.00 C ATOM 680 C GLN A 54 -3.297 8.107 13.643 1.00 0.00 C ATOM 681 O GLN A 54 -4.300 8.376 14.273 1.00 0.00 O ATOM 682 CB GLN A 54 -3.329 5.736 12.847 1.00 0.00 C ATOM 683 CG GLN A 54 -4.571 5.020 12.317 1.00 0.00 C ATOM 684 CD GLN A 54 -4.247 4.367 10.973 1.00 0.00 C ATOM 685 OE1 GLN A 54 -4.646 3.249 10.714 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.535 5.024 10.100 1.00 0.00 N ATOM 0 H GLN A 54 -1.568 6.738 11.360 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.294 7.384 11.881 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.429 5.256 12.464 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.291 5.664 13.934 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.901 4.265 13.030 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.391 5.729 12.201 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.200 5.963 10.318 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.313 4.599 9.200 1.00 0.00 H new ATOM 695 N THR A 55 -2.137 8.594 13.989 1.00 0.00 N ATOM 696 CA THR A 55 -2.067 9.485 15.172 1.00 0.00 C ATOM 697 C THR A 55 -2.237 10.935 14.728 1.00 0.00 C ATOM 698 O THR A 55 -2.979 11.690 15.325 1.00 0.00 O ATOM 699 CB THR A 55 -0.721 9.311 15.882 1.00 0.00 C ATOM 700 OG1 THR A 55 0.175 8.610 15.031 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.921 8.521 17.177 1.00 0.00 C ATOM 0 H THR A 55 -1.253 8.416 13.512 1.00 0.00 H new ATOM 0 HA THR A 55 -2.866 9.224 15.866 1.00 0.00 H new ATOM 0 HB THR A 55 -0.307 10.291 16.118 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.254 9.084 14.177 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.038 8.399 17.680 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.607 9.060 17.830 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.337 7.541 16.945 1.00 0.00 H new ATOM 709 N HIS A 56 -1.564 11.334 13.691 1.00 0.00 N ATOM 710 CA HIS A 56 -1.700 12.733 13.227 1.00 0.00 C ATOM 711 C HIS A 56 -2.710 12.796 12.080 1.00 0.00 C ATOM 712 O HIS A 56 -2.776 13.758 11.342 1.00 0.00 O ATOM 713 CB HIS A 56 -0.315 13.260 12.831 1.00 0.00 C ATOM 714 CG HIS A 56 -0.110 13.344 11.337 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.510 14.444 10.596 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.596 12.550 10.474 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.015 14.290 9.349 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.670 13.153 9.224 1.00 0.00 N ATOM 0 H HIS A 56 -0.927 10.752 13.147 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.083 13.374 14.021 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.173 14.249 13.266 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.449 12.611 13.259 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.074 15.225 10.930 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.032 11.595 10.727 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.157 15.002 8.549 1.00 0.00 H new ATOM 726 N LEU A 57 -3.517 11.774 11.948 1.00 0.00 N ATOM 727 CA LEU A 57 -4.549 11.766 10.878 1.00 0.00 C ATOM 728 C LEU A 57 -5.813 11.062 11.392 1.00 0.00 C ATOM 729 O LEU A 57 -6.806 10.978 10.696 1.00 0.00 O ATOM 730 CB LEU A 57 -4.017 11.034 9.641 1.00 0.00 C ATOM 731 CG LEU A 57 -4.300 11.857 8.390 1.00 0.00 C ATOM 732 CD1 LEU A 57 -3.256 11.524 7.321 1.00 0.00 C ATOM 733 CD2 LEU A 57 -5.696 11.518 7.861 1.00 0.00 C ATOM 0 H LEU A 57 -3.502 10.943 12.540 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.790 12.793 10.605 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.945 10.865 9.741 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.488 10.055 9.557 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.252 12.919 8.632 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.454 12.110 6.424 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.261 11.762 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.308 10.462 7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.899 12.106 6.966 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -5.745 10.457 7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -6.440 11.749 8.623 1.00 0.00 H new