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 -140:sc= -0.684 USER MOD Set 1.2: A 39 CYS SG : rot 104:sc= -0.613 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -7.73! C(o=-16!,f=-15!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -7.02! C(o=-16!,f=-15!) 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+ -166:sc= 0 (180deg=-0.12) USER MOD Single : A 27 MET CE :methyl -119:sc= -0.557 (180deg=-2.55) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 149:sc= 0.409 USER MOD Single : A 40 THR OG1 : rot -56:sc= 1.27 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= -3.49! C(o=-3.5!,f=-4.2!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -2.97 K(o=-3,f=-1.4) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.441 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.576 7.127 6.015 1.00 0.00 N ATOM 93 CA ILE A 20 -5.151 6.691 6.001 1.00 0.00 C ATOM 94 C ILE A 20 -4.719 6.424 4.561 1.00 0.00 C ATOM 95 O ILE A 20 -3.660 6.837 4.130 1.00 0.00 O ATOM 96 CB ILE A 20 -4.993 5.411 6.828 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.911 5.466 8.056 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.541 5.277 7.287 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.840 6.854 8.698 1.00 0.00 C ATOM 0 HA ILE A 20 -4.528 7.475 6.431 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.265 4.553 6.214 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.937 5.243 7.764 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.613 4.706 8.778 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.428 4.366 7.875 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.887 5.230 6.416 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.271 6.139 7.897 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.494 6.886 9.569 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.815 7.060 9.006 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.160 7.606 7.976 1.00 0.00 H new ATOM 111 N ASP A 21 -5.534 5.738 3.813 1.00 0.00 N ATOM 112 CA ASP A 21 -5.178 5.443 2.397 1.00 0.00 C ATOM 113 C ASP A 21 -5.428 6.686 1.541 1.00 0.00 C ATOM 114 O ASP A 21 -5.021 6.759 0.399 1.00 0.00 O ATOM 115 CB ASP A 21 -6.042 4.288 1.883 1.00 0.00 C ATOM 116 CG ASP A 21 -5.308 2.964 2.105 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.297 2.754 1.456 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.770 2.185 2.921 1.00 0.00 O ATOM 0 H ASP A 21 -6.433 5.368 4.120 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.126 5.164 2.337 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.000 4.277 2.403 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.257 4.424 0.823 1.00 0.00 H new ATOM 123 N LYS A 22 -6.095 7.666 2.086 1.00 0.00 N ATOM 124 CA LYS A 22 -6.370 8.906 1.306 1.00 0.00 C ATOM 125 C LYS A 22 -5.234 9.908 1.518 1.00 0.00 C ATOM 126 O LYS A 22 -5.268 11.014 1.017 1.00 0.00 O ATOM 127 CB LYS A 22 -7.689 9.521 1.779 1.00 0.00 C ATOM 128 CG LYS A 22 -8.343 10.280 0.623 1.00 0.00 C ATOM 129 CD LYS A 22 -8.308 11.782 0.913 1.00 0.00 C ATOM 130 CE LYS A 22 -9.736 12.305 1.079 1.00 0.00 C ATOM 131 NZ LYS A 22 -9.925 13.511 0.224 1.00 0.00 N ATOM 0 H LYS A 22 -6.462 7.662 3.038 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.441 8.660 0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.358 8.740 2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.508 10.196 2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.819 10.067 -0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.373 9.948 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.732 11.975 1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.809 12.308 0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.453 11.532 0.800 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.925 12.553 2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.896 13.867 0.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.250 14.249 0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.761 13.260 -0.772 1.00 0.00 H new ATOM 145 N TYR A 23 -4.224 9.532 2.257 1.00 0.00 N ATOM 146 CA TYR A 23 -3.091 10.468 2.496 1.00 0.00 C ATOM 147 C TYR A 23 -1.784 9.677 2.609 1.00 0.00 C ATOM 148 O TYR A 23 -0.817 10.137 3.182 1.00 0.00 O ATOM 149 CB TYR A 23 -3.337 11.247 3.789 1.00 0.00 C ATOM 150 CG TYR A 23 -4.026 12.550 3.461 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.533 13.361 2.432 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.159 12.946 4.182 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.172 14.567 2.124 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.799 14.151 3.873 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.306 14.963 2.843 1.00 0.00 C ATOM 156 OH TYR A 23 -5.937 16.152 2.540 1.00 0.00 O ATOM 0 H TYR A 23 -4.136 8.619 2.704 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.016 11.166 1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.951 10.659 4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.392 11.439 4.297 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.659 13.056 1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.539 12.321 4.977 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.790 15.193 1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.674 14.456 4.429 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.707 16.274 3.133 1.00 0.00 H new ATOM 166 N VAL A 24 -1.748 8.492 2.063 1.00 0.00 N ATOM 167 CA VAL A 24 -0.504 7.674 2.134 1.00 0.00 C ATOM 168 C VAL A 24 0.027 7.441 0.717 1.00 0.00 C ATOM 169 O VAL A 24 -0.683 6.977 -0.153 1.00 0.00 O ATOM 170 CB VAL A 24 -0.816 6.327 2.789 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.643 5.471 1.829 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.494 5.606 3.116 1.00 0.00 C ATOM 0 H VAL A 24 -2.527 8.055 1.571 1.00 0.00 H new ATOM 0 HA VAL A 24 0.246 8.199 2.725 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.381 6.491 3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.865 4.512 2.296 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.575 5.985 1.595 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.079 5.306 0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.274 4.646 3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.058 5.442 2.198 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.084 6.216 3.800 1.00 0.00 H new ATOM 182 N LYS A 25 1.269 7.763 0.473 1.00 0.00 N ATOM 183 CA LYS A 25 1.832 7.562 -0.892 1.00 0.00 C ATOM 184 C LYS A 25 2.788 6.365 -0.891 1.00 0.00 C ATOM 185 O LYS A 25 3.987 6.518 -0.776 1.00 0.00 O ATOM 186 CB LYS A 25 2.594 8.818 -1.320 1.00 0.00 C ATOM 187 CG LYS A 25 2.661 8.881 -2.847 1.00 0.00 C ATOM 188 CD LYS A 25 3.543 10.057 -3.272 1.00 0.00 C ATOM 189 CE LYS A 25 3.031 10.630 -4.594 1.00 0.00 C ATOM 190 NZ LYS A 25 3.154 9.599 -5.663 1.00 0.00 N ATOM 0 H LYS A 25 1.916 8.155 1.158 1.00 0.00 H new ATOM 0 HA LYS A 25 1.017 7.371 -1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.098 9.707 -0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.600 8.805 -0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.064 7.949 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.659 8.996 -3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.534 10.828 -2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.576 9.728 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.991 10.939 -4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.602 11.518 -4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.035 10.048 -6.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.093 9.155 -5.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.420 8.874 -5.532 1.00 0.00 H new ATOM 204 N GLU A 26 2.267 5.175 -1.028 1.00 0.00 N ATOM 205 CA GLU A 26 3.150 3.974 -1.044 1.00 0.00 C ATOM 206 C GLU A 26 3.738 3.805 -2.448 1.00 0.00 C ATOM 207 O GLU A 26 3.047 3.444 -3.380 1.00 0.00 O ATOM 208 CB GLU A 26 2.331 2.733 -0.681 1.00 0.00 C ATOM 209 CG GLU A 26 1.190 2.559 -1.685 1.00 0.00 C ATOM 210 CD GLU A 26 -0.057 2.050 -0.961 1.00 0.00 C ATOM 211 OE1 GLU A 26 -0.249 2.428 0.184 1.00 0.00 O ATOM 212 OE2 GLU A 26 -0.800 1.293 -1.563 1.00 0.00 O ATOM 0 H GLU A 26 1.270 4.983 -1.129 1.00 0.00 H new ATOM 0 HA GLU A 26 3.955 4.099 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.970 1.850 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.929 2.832 0.327 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.976 3.508 -2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.482 1.856 -2.465 1.00 0.00 H new ATOM 219 N MET A 27 5.006 4.073 -2.610 1.00 0.00 N ATOM 220 CA MET A 27 5.627 3.938 -3.959 1.00 0.00 C ATOM 221 C MET A 27 6.150 2.506 -4.153 1.00 0.00 C ATOM 222 O MET A 27 6.771 1.946 -3.265 1.00 0.00 O ATOM 223 CB MET A 27 6.788 4.925 -4.084 1.00 0.00 C ATOM 224 CG MET A 27 6.318 6.320 -3.668 1.00 0.00 C ATOM 225 SD MET A 27 7.002 7.552 -4.803 1.00 0.00 S ATOM 226 CE MET A 27 8.037 8.418 -3.598 1.00 0.00 C ATOM 0 H MET A 27 5.637 4.379 -1.869 1.00 0.00 H new ATOM 0 HA MET A 27 4.879 4.152 -4.722 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.619 4.607 -3.455 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.154 4.944 -5.110 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.229 6.366 -3.678 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.637 6.533 -2.648 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.716 9.457 -3.523 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.941 7.938 -2.624 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.078 8.382 -3.920 1.00 0.00 H new ATOM 236 N PRO A 28 5.895 1.960 -5.320 1.00 0.00 N ATOM 237 CA PRO A 28 6.329 0.596 -5.661 1.00 0.00 C ATOM 238 C PRO A 28 7.842 0.564 -5.860 1.00 0.00 C ATOM 239 O PRO A 28 8.438 -0.482 -6.019 1.00 0.00 O ATOM 240 CB PRO A 28 5.574 0.285 -6.958 1.00 0.00 C ATOM 241 CG PRO A 28 5.190 1.650 -7.572 1.00 0.00 C ATOM 242 CD PRO A 28 5.177 2.658 -6.408 1.00 0.00 C ATOM 0 HA PRO A 28 6.116 -0.138 -4.884 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.198 -0.288 -7.644 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.686 -0.315 -6.757 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.907 1.948 -8.337 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.213 1.599 -8.053 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.674 3.589 -6.681 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.159 2.915 -6.114 1.00 0.00 H new ATOM 250 N ASP A 29 8.471 1.708 -5.823 1.00 0.00 N ATOM 251 CA ASP A 29 9.945 1.746 -5.978 1.00 0.00 C ATOM 252 C ASP A 29 10.578 1.651 -4.589 1.00 0.00 C ATOM 253 O ASP A 29 11.722 2.007 -4.392 1.00 0.00 O ATOM 254 CB ASP A 29 10.368 3.054 -6.653 1.00 0.00 C ATOM 255 CG ASP A 29 9.542 4.213 -6.095 1.00 0.00 C ATOM 256 OD1 ASP A 29 8.480 4.471 -6.635 1.00 0.00 O ATOM 257 OD2 ASP A 29 9.987 4.824 -5.137 1.00 0.00 O ATOM 0 H ASP A 29 8.024 2.615 -5.692 1.00 0.00 H new ATOM 0 HA ASP A 29 10.275 0.914 -6.599 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.429 3.236 -6.482 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.227 2.980 -7.731 1.00 0.00 H new ATOM 262 N LYS A 30 9.821 1.182 -3.624 1.00 0.00 N ATOM 263 CA LYS A 30 10.342 1.054 -2.234 1.00 0.00 C ATOM 264 C LYS A 30 10.419 2.435 -1.587 1.00 0.00 C ATOM 265 O LYS A 30 11.469 2.879 -1.169 1.00 0.00 O ATOM 266 CB LYS A 30 11.731 0.403 -2.240 1.00 0.00 C ATOM 267 CG LYS A 30 11.620 -1.042 -1.751 1.00 0.00 C ATOM 268 CD LYS A 30 10.511 -1.759 -2.523 1.00 0.00 C ATOM 269 CE LYS A 30 10.976 -3.166 -2.897 1.00 0.00 C ATOM 270 NZ LYS A 30 10.467 -3.515 -4.254 1.00 0.00 N ATOM 0 H LYS A 30 8.854 0.880 -3.747 1.00 0.00 H new ATOM 0 HA LYS A 30 9.664 0.421 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.151 0.426 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.410 0.964 -1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.569 -1.559 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.404 -1.060 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.607 -1.813 -1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.258 -1.197 -3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.065 -3.217 -2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.613 -3.887 -2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.784 -4.472 -4.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.427 -3.483 -4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.834 -2.833 -4.948 1.00 0.00 H new ATOM 284 N THR A 31 9.310 3.117 -1.499 1.00 0.00 N ATOM 285 CA THR A 31 9.317 4.467 -0.877 1.00 0.00 C ATOM 286 C THR A 31 7.959 4.741 -0.229 1.00 0.00 C ATOM 287 O THR A 31 7.061 3.923 -0.272 1.00 0.00 O ATOM 288 CB THR A 31 9.592 5.520 -1.945 1.00 0.00 C ATOM 289 OG1 THR A 31 10.531 5.010 -2.881 1.00 0.00 O ATOM 290 CG2 THR A 31 10.154 6.782 -1.291 1.00 0.00 C ATOM 0 H THR A 31 8.401 2.796 -1.831 1.00 0.00 H new ATOM 0 HA THR A 31 10.096 4.509 -0.116 1.00 0.00 H new ATOM 0 HB THR A 31 8.663 5.765 -2.459 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.361 5.404 -3.762 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.349 7.533 -2.057 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.431 7.174 -0.575 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.083 6.541 -0.774 1.00 0.00 H new ATOM 298 N PHE A 32 7.803 5.889 0.369 1.00 0.00 N ATOM 299 CA PHE A 32 6.507 6.228 1.020 1.00 0.00 C ATOM 300 C PHE A 32 6.451 7.737 1.246 1.00 0.00 C ATOM 301 O PHE A 32 7.460 8.370 1.487 1.00 0.00 O ATOM 302 CB PHE A 32 6.403 5.504 2.365 1.00 0.00 C ATOM 303 CG PHE A 32 5.477 4.320 2.233 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.101 4.479 2.442 1.00 0.00 C ATOM 305 CD2 PHE A 32 5.993 3.060 1.905 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.243 3.379 2.322 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.136 1.961 1.786 1.00 0.00 C ATOM 308 CZ PHE A 32 3.760 2.120 1.994 1.00 0.00 C ATOM 0 H PHE A 32 8.521 6.610 0.435 1.00 0.00 H new ATOM 0 HA PHE A 32 5.679 5.917 0.383 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.390 5.172 2.688 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.030 6.186 3.129 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.702 5.450 2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.054 2.937 1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.182 3.502 2.483 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.535 0.990 1.534 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.098 1.272 1.901 1.00 0.00 H new ATOM 318 N GLU A 33 5.292 8.327 1.163 1.00 0.00 N ATOM 319 CA GLU A 33 5.208 9.798 1.367 1.00 0.00 C ATOM 320 C GLU A 33 3.841 10.183 1.936 1.00 0.00 C ATOM 321 O GLU A 33 2.851 10.218 1.234 1.00 0.00 O ATOM 322 CB GLU A 33 5.419 10.507 0.028 1.00 0.00 C ATOM 323 CG GLU A 33 6.045 11.880 0.271 1.00 0.00 C ATOM 324 CD GLU A 33 7.191 12.102 -0.719 1.00 0.00 C ATOM 325 OE1 GLU A 33 6.999 11.818 -1.890 1.00 0.00 O ATOM 326 OE2 GLU A 33 8.240 12.552 -0.289 1.00 0.00 O ATOM 0 H GLU A 33 4.407 7.859 0.965 1.00 0.00 H new ATOM 0 HA GLU A 33 5.980 10.100 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.066 9.909 -0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.467 10.616 -0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.293 12.660 0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.416 11.946 1.294 1.00 0.00 H new ATOM 333 N CYS A 34 3.790 10.496 3.202 1.00 0.00 N ATOM 334 CA CYS A 34 2.499 10.910 3.820 1.00 0.00 C ATOM 335 C CYS A 34 2.063 12.220 3.162 1.00 0.00 C ATOM 336 O CYS A 34 2.570 13.280 3.477 1.00 0.00 O ATOM 337 CB CYS A 34 2.717 11.121 5.321 1.00 0.00 C ATOM 338 SG CYS A 34 1.139 11.401 6.167 1.00 0.00 S ATOM 0 H CYS A 34 4.589 10.483 3.836 1.00 0.00 H new ATOM 0 HA CYS A 34 1.731 10.150 3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.214 10.249 5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.377 11.974 5.481 1.00 0.00 H new ATOM 0 HG CYS A 34 1.286 12.332 7.063 1.00 0.00 H new ATOM 343 N LEU A 35 1.151 12.159 2.231 1.00 0.00 N ATOM 344 CA LEU A 35 0.716 13.403 1.535 1.00 0.00 C ATOM 345 C LEU A 35 -0.213 14.224 2.429 1.00 0.00 C ATOM 346 O LEU A 35 -0.765 15.220 2.004 1.00 0.00 O ATOM 347 CB LEU A 35 -0.010 13.044 0.234 1.00 0.00 C ATOM 348 CG LEU A 35 -0.935 11.849 0.463 1.00 0.00 C ATOM 349 CD1 LEU A 35 -2.222 12.041 -0.341 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.234 10.568 0.000 1.00 0.00 C ATOM 0 H LEU A 35 0.689 11.304 1.923 1.00 0.00 H new ATOM 0 HA LEU A 35 1.600 13.999 1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.587 13.899 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.716 12.808 -0.544 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.175 11.772 1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.883 11.189 -0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.721 12.954 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.981 12.116 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.892 9.714 0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.004 10.646 -1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.686 10.431 0.569 1.00 0.00 H new ATOM 362 N PHE A 36 -0.390 13.840 3.664 1.00 0.00 N ATOM 363 CA PHE A 36 -1.281 14.639 4.549 1.00 0.00 C ATOM 364 C PHE A 36 -0.812 16.098 4.529 1.00 0.00 C ATOM 365 O PHE A 36 0.373 16.362 4.481 1.00 0.00 O ATOM 366 CB PHE A 36 -1.202 14.094 5.973 1.00 0.00 C ATOM 367 CG PHE A 36 -1.927 15.025 6.913 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.299 16.189 7.368 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.220 14.715 7.341 1.00 0.00 C ATOM 370 CE1 PHE A 36 -1.965 17.043 8.252 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.888 15.568 8.226 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.259 16.732 8.683 1.00 0.00 C ATOM 0 H PHE A 36 0.038 13.019 4.093 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.311 14.576 4.199 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.645 13.099 6.017 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.160 13.993 6.277 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.299 16.428 7.036 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.704 13.816 6.989 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.481 17.943 8.602 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.888 15.329 8.556 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.773 17.390 9.368 1.00 0.00 H new ATOM 382 N PRO A 37 -1.755 17.006 4.558 1.00 0.00 N ATOM 383 CA PRO A 37 -1.458 18.448 4.535 1.00 0.00 C ATOM 384 C PRO A 37 -0.970 18.914 5.904 1.00 0.00 C ATOM 385 O PRO A 37 -1.741 19.140 6.814 1.00 0.00 O ATOM 386 CB PRO A 37 -2.800 19.088 4.169 1.00 0.00 C ATOM 387 CG PRO A 37 -3.890 18.058 4.553 1.00 0.00 C ATOM 388 CD PRO A 37 -3.194 16.684 4.620 1.00 0.00 C ATOM 0 HA PRO A 37 -0.668 18.715 3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.944 20.025 4.707 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.843 19.321 3.105 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.341 18.311 5.512 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.693 18.050 3.816 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.445 16.155 5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.495 16.044 3.791 1.00 0.00 H new ATOM 396 N GLY A 38 0.315 19.047 6.047 1.00 0.00 N ATOM 397 CA GLY A 38 0.893 19.476 7.347 1.00 0.00 C ATOM 398 C GLY A 38 1.987 18.484 7.728 1.00 0.00 C ATOM 399 O GLY A 38 2.820 18.748 8.573 1.00 0.00 O ATOM 0 H GLY A 38 0.998 18.875 5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.303 20.483 7.268 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.121 19.505 8.116 1.00 0.00 H new ATOM 403 N CYS A 39 1.991 17.339 7.096 1.00 0.00 N ATOM 404 CA CYS A 39 3.031 16.316 7.404 1.00 0.00 C ATOM 405 C CYS A 39 4.367 16.739 6.789 1.00 0.00 C ATOM 406 O CYS A 39 4.434 17.653 5.991 1.00 0.00 O ATOM 407 CB CYS A 39 2.611 14.974 6.805 1.00 0.00 C ATOM 408 SG CYS A 39 3.555 13.642 7.584 1.00 0.00 S ATOM 0 H CYS A 39 1.317 17.069 6.379 1.00 0.00 H new ATOM 0 HA CYS A 39 3.138 16.225 8.485 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.544 14.814 6.957 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.783 14.975 5.729 1.00 0.00 H new ATOM 0 HG CYS A 39 2.800 13.018 8.439 1.00 0.00 H new ATOM 413 N THR A 40 5.433 16.077 7.150 1.00 0.00 N ATOM 414 CA THR A 40 6.762 16.433 6.584 1.00 0.00 C ATOM 415 C THR A 40 7.712 15.242 6.738 1.00 0.00 C ATOM 416 O THR A 40 8.911 15.404 6.842 1.00 0.00 O ATOM 417 CB THR A 40 7.329 17.641 7.333 1.00 0.00 C ATOM 418 OG1 THR A 40 8.639 17.918 6.858 1.00 0.00 O ATOM 419 CG2 THR A 40 7.380 17.336 8.831 1.00 0.00 C ATOM 0 H THR A 40 5.439 15.303 7.814 1.00 0.00 H new ATOM 0 HA THR A 40 6.656 16.681 5.528 1.00 0.00 H new ATOM 0 HB THR A 40 6.690 18.508 7.163 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.198 17.119 6.956 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.784 18.197 9.364 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.374 17.124 9.194 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.018 16.470 9.004 1.00 0.00 H new ATOM 427 N LYS A 41 7.184 14.047 6.762 1.00 0.00 N ATOM 428 CA LYS A 41 8.059 12.849 6.917 1.00 0.00 C ATOM 429 C LYS A 41 7.803 11.861 5.776 1.00 0.00 C ATOM 430 O LYS A 41 6.703 11.752 5.269 1.00 0.00 O ATOM 431 CB LYS A 41 7.754 12.169 8.254 1.00 0.00 C ATOM 432 CG LYS A 41 8.640 12.769 9.347 1.00 0.00 C ATOM 433 CD LYS A 41 7.844 12.874 10.650 1.00 0.00 C ATOM 434 CE LYS A 41 6.753 13.935 10.498 1.00 0.00 C ATOM 435 NZ LYS A 41 5.964 14.021 11.759 1.00 0.00 N ATOM 0 H LYS A 41 6.187 13.849 6.681 1.00 0.00 H new ATOM 0 HA LYS A 41 9.103 13.163 6.890 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.703 12.302 8.510 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.930 11.096 8.177 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.522 12.147 9.497 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.993 13.755 9.044 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.397 11.910 10.894 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.508 13.135 11.474 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.201 14.902 10.270 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.099 13.682 9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.222 14.742 11.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.525 13.099 11.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.593 14.281 12.545 1.00 0.00 H new ATOM 449 N THR A 42 8.811 11.132 5.376 1.00 0.00 N ATOM 450 CA THR A 42 8.637 10.140 4.276 1.00 0.00 C ATOM 451 C THR A 42 9.279 8.816 4.693 1.00 0.00 C ATOM 452 O THR A 42 10.242 8.792 5.432 1.00 0.00 O ATOM 453 CB THR A 42 9.311 10.654 3.003 1.00 0.00 C ATOM 454 OG1 THR A 42 10.693 10.330 3.038 1.00 0.00 O ATOM 455 CG2 THR A 42 9.141 12.170 2.908 1.00 0.00 C ATOM 0 H THR A 42 9.752 11.182 5.766 1.00 0.00 H new ATOM 0 HA THR A 42 7.574 9.993 4.083 1.00 0.00 H new ATOM 0 HB THR A 42 8.850 10.186 2.133 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.126 10.657 2.222 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.622 12.534 2.000 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.080 12.416 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.600 12.643 3.776 1.00 0.00 H new ATOM 463 N PHE A 43 8.753 7.713 4.235 1.00 0.00 N ATOM 464 CA PHE A 43 9.340 6.399 4.622 1.00 0.00 C ATOM 465 C PHE A 43 9.575 5.555 3.369 1.00 0.00 C ATOM 466 O PHE A 43 9.362 6.003 2.260 1.00 0.00 O ATOM 467 CB PHE A 43 8.375 5.671 5.564 1.00 0.00 C ATOM 468 CG PHE A 43 7.636 6.686 6.406 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.640 7.484 5.827 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.952 6.837 7.761 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.962 8.430 6.603 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.272 7.784 8.538 1.00 0.00 C ATOM 473 CZ PHE A 43 6.276 8.580 7.958 1.00 0.00 C ATOM 0 H PHE A 43 7.946 7.665 3.613 1.00 0.00 H new ATOM 0 HA PHE A 43 10.291 6.558 5.130 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.667 5.075 4.988 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.925 4.982 6.205 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.396 7.369 4.781 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.720 6.223 8.208 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.195 9.045 6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.516 7.900 9.584 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.751 9.309 8.557 1.00 0.00 H new ATOM 483 N LYS A 44 10.016 4.336 3.531 1.00 0.00 N ATOM 484 CA LYS A 44 10.265 3.474 2.342 1.00 0.00 C ATOM 485 C LYS A 44 9.936 2.019 2.678 1.00 0.00 C ATOM 486 O LYS A 44 10.382 1.485 3.674 1.00 0.00 O ATOM 487 CB LYS A 44 11.736 3.582 1.934 1.00 0.00 C ATOM 488 CG LYS A 44 12.188 5.041 2.035 1.00 0.00 C ATOM 489 CD LYS A 44 13.486 5.228 1.248 1.00 0.00 C ATOM 490 CE LYS A 44 13.851 6.713 1.214 1.00 0.00 C ATOM 491 NZ LYS A 44 15.271 6.868 0.787 1.00 0.00 N ATOM 0 H LYS A 44 10.214 3.902 4.433 1.00 0.00 H new ATOM 0 HA LYS A 44 9.631 3.805 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.350 2.954 2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.869 3.219 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.414 5.701 1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.341 5.314 3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.290 4.655 1.710 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.367 4.848 0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.193 7.244 0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.706 7.156 2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.518 7.878 0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.892 6.375 1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.395 6.460 -0.161 1.00 0.00 H new ATOM 505 N ARG A 45 9.160 1.373 1.849 1.00 0.00 N ATOM 506 CA ARG A 45 8.801 -0.049 2.111 1.00 0.00 C ATOM 507 C ARG A 45 8.478 -0.233 3.593 1.00 0.00 C ATOM 508 O ARG A 45 9.340 -0.540 4.392 1.00 0.00 O ATOM 509 CB ARG A 45 9.977 -0.952 1.732 1.00 0.00 C ATOM 510 CG ARG A 45 9.684 -2.385 2.179 1.00 0.00 C ATOM 511 CD ARG A 45 8.596 -2.985 1.286 1.00 0.00 C ATOM 512 NE ARG A 45 9.220 -3.911 0.299 1.00 0.00 N ATOM 513 CZ ARG A 45 8.923 -5.182 0.319 1.00 0.00 C ATOM 514 NH1 ARG A 45 8.604 -5.759 1.445 1.00 0.00 N ATOM 515 NH2 ARG A 45 8.948 -5.876 -0.787 1.00 0.00 N ATOM 0 H ARG A 45 8.759 1.771 1.000 1.00 0.00 H new ATOM 0 HA ARG A 45 7.929 -0.316 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.140 -0.922 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.892 -0.593 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.590 -2.988 2.121 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.361 -2.394 3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.866 -3.521 1.893 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.058 -2.192 0.767 1.00 0.00 H new ATOM 0 HE ARG A 45 9.879 -3.552 -0.392 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.587 -5.217 2.309 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.372 -6.752 1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.200 -5.425 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.716 -6.869 -0.771 1.00 0.00 H new ATOM 529 N ARG A 46 7.243 -0.050 3.969 1.00 0.00 N ATOM 530 CA ARG A 46 6.871 -0.216 5.400 1.00 0.00 C ATOM 531 C ARG A 46 5.431 0.253 5.616 1.00 0.00 C ATOM 532 O ARG A 46 5.048 1.328 5.201 1.00 0.00 O ATOM 533 CB ARG A 46 7.814 0.616 6.272 1.00 0.00 C ATOM 534 CG ARG A 46 8.411 -0.270 7.368 1.00 0.00 C ATOM 535 CD ARG A 46 8.861 0.601 8.541 1.00 0.00 C ATOM 536 NE ARG A 46 10.300 0.950 8.378 1.00 0.00 N ATOM 537 CZ ARG A 46 11.072 1.042 9.426 1.00 0.00 C ATOM 538 NH1 ARG A 46 11.250 0.006 10.198 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.666 2.170 9.700 1.00 0.00 N ATOM 0 H ARG A 46 6.476 0.207 3.347 1.00 0.00 H new ATOM 0 HA ARG A 46 6.953 -1.268 5.674 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.609 1.043 5.661 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.273 1.450 6.719 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.672 -0.998 7.704 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.257 -0.833 6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.259 1.508 8.586 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.709 0.071 9.481 1.00 0.00 H new ATOM 0 HE ARG A 46 10.682 1.117 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.786 -0.876 9.983 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.853 0.078 11.017 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.527 2.980 9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.270 2.243 10.519 1.00 0.00 H new ATOM 553 N TYR A 47 4.634 -0.546 6.268 1.00 0.00 N ATOM 554 CA TYR A 47 3.219 -0.148 6.520 1.00 0.00 C ATOM 555 C TYR A 47 3.116 0.361 7.949 1.00 0.00 C ATOM 556 O TYR A 47 2.085 0.257 8.584 1.00 0.00 O ATOM 557 CB TYR A 47 2.274 -1.349 6.367 1.00 0.00 C ATOM 558 CG TYR A 47 3.060 -2.595 6.047 1.00 0.00 C ATOM 559 CD1 TYR A 47 3.648 -2.741 4.789 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.205 -3.597 7.013 1.00 0.00 C ATOM 561 CE1 TYR A 47 4.381 -3.894 4.489 1.00 0.00 C ATOM 562 CE2 TYR A 47 3.938 -4.752 6.715 1.00 0.00 C ATOM 563 CZ TYR A 47 4.526 -4.901 5.453 1.00 0.00 C ATOM 564 OH TYR A 47 5.249 -6.040 5.157 1.00 0.00 O ATOM 0 H TYR A 47 4.900 -1.458 6.638 1.00 0.00 H new ATOM 0 HA TYR A 47 2.934 0.619 5.799 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.707 -1.494 7.287 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.551 -1.153 5.575 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.537 -1.964 4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.752 -3.480 7.987 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.835 -4.008 3.516 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.050 -5.528 7.458 1.00 0.00 H new ATOM 0 HH TYR A 47 5.253 -6.636 5.935 1.00 0.00 H new ATOM 574 N ASN A 48 4.176 0.905 8.465 1.00 0.00 N ATOM 575 CA ASN A 48 4.132 1.410 9.854 1.00 0.00 C ATOM 576 C ASN A 48 3.835 2.903 9.817 1.00 0.00 C ATOM 577 O ASN A 48 3.236 3.459 10.719 1.00 0.00 O ATOM 578 CB ASN A 48 5.477 1.164 10.540 1.00 0.00 C ATOM 579 CG ASN A 48 5.873 -0.305 10.385 1.00 0.00 C ATOM 580 OD1 ASN A 48 7.033 -0.649 10.504 1.00 0.00 O ATOM 581 ND2 ASN A 48 4.954 -1.195 10.121 1.00 0.00 N ATOM 0 H ASN A 48 5.068 1.021 7.985 1.00 0.00 H new ATOM 0 HA ASN A 48 3.355 0.890 10.415 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.242 1.805 10.102 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.410 1.423 11.597 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.210 -2.177 10.015 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.980 -0.908 10.021 1.00 0.00 H new ATOM 588 N ILE A 49 4.241 3.557 8.765 1.00 0.00 N ATOM 589 CA ILE A 49 3.969 5.017 8.660 1.00 0.00 C ATOM 590 C ILE A 49 2.451 5.208 8.691 1.00 0.00 C ATOM 591 O ILE A 49 1.948 6.198 9.183 1.00 0.00 O ATOM 592 CB ILE A 49 4.589 5.619 7.366 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.502 6.014 6.360 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.534 4.619 6.697 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.829 4.760 5.807 1.00 0.00 C ATOM 0 H ILE A 49 4.746 3.147 7.979 1.00 0.00 H new ATOM 0 HA ILE A 49 4.431 5.545 9.494 1.00 0.00 H new ATOM 0 HB ILE A 49 5.145 6.508 7.663 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.762 6.652 6.842 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.940 6.592 5.546 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.955 5.063 5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.340 4.363 7.385 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.982 3.717 6.434 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.057 5.046 5.093 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.572 4.138 5.308 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.376 4.199 6.625 1.00 0.00 H new ATOM 607 N ARG A 50 1.718 4.253 8.180 1.00 0.00 N ATOM 608 CA ARG A 50 0.235 4.368 8.198 1.00 0.00 C ATOM 609 C ARG A 50 -0.203 4.695 9.623 1.00 0.00 C ATOM 610 O ARG A 50 -0.942 5.630 9.859 1.00 0.00 O ATOM 611 CB ARG A 50 -0.389 3.040 7.763 1.00 0.00 C ATOM 612 CG ARG A 50 -0.341 2.929 6.238 1.00 0.00 C ATOM 613 CD ARG A 50 0.302 1.599 5.843 1.00 0.00 C ATOM 614 NE ARG A 50 0.083 1.354 4.391 1.00 0.00 N ATOM 615 CZ ARG A 50 -0.618 0.325 4.001 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.922 0.371 4.035 1.00 0.00 N ATOM 617 NH2 ARG A 50 -0.015 -0.752 3.577 1.00 0.00 N ATOM 0 H ARG A 50 2.084 3.402 7.753 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.089 5.152 7.514 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.149 2.207 8.216 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.420 2.980 8.110 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.348 2.995 5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.229 3.759 5.820 1.00 0.00 H new ATOM 0 HD2 ARG A 50 1.370 1.620 6.062 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.128 0.787 6.429 1.00 0.00 H new ATOM 0 HE ARG A 50 0.481 1.991 3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.394 1.212 4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.469 -0.434 3.730 1.00 0.00 H new ATOM 0 HH21 ARG A 50 1.004 -0.789 3.551 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.563 -1.557 3.272 1.00 0.00 H new ATOM 631 N SER A 51 0.266 3.940 10.579 1.00 0.00 N ATOM 632 CA SER A 51 -0.106 4.218 11.990 1.00 0.00 C ATOM 633 C SER A 51 0.389 5.616 12.353 1.00 0.00 C ATOM 634 O SER A 51 -0.254 6.347 13.078 1.00 0.00 O ATOM 635 CB SER A 51 0.548 3.185 12.907 1.00 0.00 C ATOM 636 OG SER A 51 0.063 3.358 14.232 1.00 0.00 O ATOM 0 H SER A 51 0.890 3.145 10.442 1.00 0.00 H new ATOM 0 HA SER A 51 -1.188 4.161 12.111 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.326 2.177 12.555 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.632 3.298 12.887 1.00 0.00 H new ATOM 0 HG SER A 51 0.480 2.696 14.822 1.00 0.00 H new ATOM 642 N HIS A 52 1.528 5.995 11.839 1.00 0.00 N ATOM 643 CA HIS A 52 2.061 7.353 12.139 1.00 0.00 C ATOM 644 C HIS A 52 0.984 8.377 11.790 1.00 0.00 C ATOM 645 O HIS A 52 0.740 9.315 12.524 1.00 0.00 O ATOM 646 CB HIS A 52 3.355 7.590 11.318 1.00 0.00 C ATOM 647 CG HIS A 52 3.334 8.942 10.640 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.235 9.947 10.955 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.493 9.479 9.696 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.909 11.029 10.222 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.850 10.796 9.439 1.00 0.00 N ATOM 0 H HIS A 52 2.110 5.424 11.226 1.00 0.00 H new ATOM 0 HA HIS A 52 2.313 7.450 13.195 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.222 7.523 11.975 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.462 6.806 10.568 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.005 9.880 11.621 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.675 8.955 9.224 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.438 11.970 10.262 1.00 0.00 H new ATOM 659 N ILE A 53 0.331 8.197 10.683 1.00 0.00 N ATOM 660 CA ILE A 53 -0.735 9.153 10.301 1.00 0.00 C ATOM 661 C ILE A 53 -1.854 9.024 11.320 1.00 0.00 C ATOM 662 O ILE A 53 -2.178 9.959 12.014 1.00 0.00 O ATOM 663 CB ILE A 53 -1.285 8.812 8.907 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.140 8.519 7.936 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.095 9.992 8.377 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.715 8.176 6.560 1.00 0.00 C ATOM 0 H ILE A 53 0.488 7.431 10.028 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.335 10.167 10.278 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.918 7.929 8.990 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.519 9.384 7.862 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.463 7.690 8.307 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.485 9.751 7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.924 10.198 9.054 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.455 10.872 8.310 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.100 7.967 5.867 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.356 7.298 6.642 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.299 9.018 6.190 1.00 0.00 H new ATOM 678 N GLN A 54 -2.434 7.860 11.411 1.00 0.00 N ATOM 679 CA GLN A 54 -3.542 7.635 12.381 1.00 0.00 C ATOM 680 C GLN A 54 -3.263 8.400 13.667 1.00 0.00 C ATOM 681 O GLN A 54 -4.171 8.840 14.344 1.00 0.00 O ATOM 682 CB GLN A 54 -3.660 6.141 12.687 1.00 0.00 C ATOM 683 CG GLN A 54 -4.956 5.597 12.084 1.00 0.00 C ATOM 684 CD GLN A 54 -4.629 4.470 11.102 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.303 3.460 11.071 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.614 4.600 10.292 1.00 0.00 N ATOM 0 H GLN A 54 -2.185 7.046 10.849 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.477 7.990 11.948 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.803 5.606 12.277 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.651 5.978 13.765 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.610 5.227 12.874 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.494 6.395 11.572 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.047 5.448 10.317 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.388 3.854 9.634 1.00 0.00 H new ATOM 695 N THR A 55 -2.019 8.585 14.008 1.00 0.00 N ATOM 696 CA THR A 55 -1.725 9.348 15.247 1.00 0.00 C ATOM 697 C THR A 55 -1.912 10.831 14.959 1.00 0.00 C ATOM 698 O THR A 55 -2.617 11.527 15.663 1.00 0.00 O ATOM 699 CB THR A 55 -0.288 9.079 15.701 1.00 0.00 C ATOM 700 OG1 THR A 55 0.179 7.876 15.106 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.249 8.947 17.225 1.00 0.00 C ATOM 0 H THR A 55 -1.207 8.247 13.491 1.00 0.00 H new ATOM 0 HA THR A 55 -2.401 9.037 16.043 1.00 0.00 H new ATOM 0 HB THR A 55 0.351 9.907 15.394 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.100 7.704 15.395 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.774 8.755 17.548 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.606 9.871 17.680 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.888 8.120 17.535 1.00 0.00 H new ATOM 709 N HIS A 56 -1.301 11.319 13.921 1.00 0.00 N ATOM 710 CA HIS A 56 -1.459 12.749 13.584 1.00 0.00 C ATOM 711 C HIS A 56 -2.561 12.889 12.536 1.00 0.00 C ATOM 712 O HIS A 56 -2.622 13.845 11.790 1.00 0.00 O ATOM 713 CB HIS A 56 -0.108 13.301 13.114 1.00 0.00 C ATOM 714 CG HIS A 56 0.048 13.334 11.616 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.445 14.366 10.833 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.799 12.560 10.776 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.044 14.193 9.586 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.810 13.104 9.499 1.00 0.00 N ATOM 0 H HIS A 56 -0.699 10.786 13.293 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.761 13.335 14.452 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.017 14.311 13.505 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.690 12.693 13.540 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.063 15.117 11.141 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.311 11.654 11.065 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.160 14.856 8.759 1.00 0.00 H new ATOM 726 N LEU A 57 -3.452 11.929 12.514 1.00 0.00 N ATOM 727 CA LEU A 57 -4.594 11.962 11.561 1.00 0.00 C ATOM 728 C LEU A 57 -5.840 11.350 12.223 1.00 0.00 C ATOM 729 O LEU A 57 -6.916 11.378 11.658 1.00 0.00 O ATOM 730 CB LEU A 57 -4.252 11.160 10.299 1.00 0.00 C ATOM 731 CG LEU A 57 -4.007 12.116 9.135 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.195 13.069 8.997 1.00 0.00 C ATOM 733 CD2 LEU A 57 -2.731 12.917 9.404 1.00 0.00 C ATOM 0 H LEU A 57 -3.432 11.114 13.127 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.792 12.998 11.288 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.366 10.549 10.473 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.067 10.478 10.057 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.894 11.549 8.211 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.019 13.751 8.165 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.102 12.495 8.810 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.311 13.641 9.917 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.550 13.602 8.576 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.846 13.486 10.327 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.887 12.235 9.501 1.00 0.00 H new