USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 Single : A 9 THR OG1 : rot 170:sc= -0.149 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -53:sc= 0.8 USER MOD Single : A 23 TYR OH : rot 180:sc= -2.03 USER MOD Single : A 25 ASN : amide:sc= -3.94! C(o=-3.9!,f=-16!) USER MOD Single : A 28 MET CE :methyl -111:sc= -0.908 (180deg=-4.3!) USER MOD Single : A 33 SER OG : rot 180:sc= -1.15 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0141 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -18.2! C(o=-18!,f=-16!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -9.318 2.299 -2.530 1.00 0.00 N ATOM 52 CA ALA A 4 -9.005 2.576 -1.137 1.00 0.00 C ATOM 53 C ALA A 4 -9.166 1.334 -0.270 1.00 0.00 C ATOM 54 O ALA A 4 -8.245 0.953 0.443 1.00 0.00 O ATOM 55 CB ALA A 4 -9.881 3.703 -0.612 1.00 0.00 C ATOM 0 HA ALA A 4 -7.961 2.884 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.635 3.899 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.707 4.604 -1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.929 3.415 -0.690 1.00 0.00 H new ATOM 61 N PRO A 5 -10.335 0.677 -0.322 1.00 0.00 N ATOM 62 CA PRO A 5 -10.600 -0.521 0.460 1.00 0.00 C ATOM 63 C PRO A 5 -9.332 -1.329 0.723 1.00 0.00 C ATOM 64 O PRO A 5 -8.595 -1.664 -0.205 1.00 0.00 O ATOM 65 CB PRO A 5 -11.570 -1.274 -0.441 1.00 0.00 C ATOM 66 CG PRO A 5 -12.374 -0.196 -1.097 1.00 0.00 C ATOM 67 CD PRO A 5 -11.496 1.038 -1.154 1.00 0.00 C ATOM 0 HA PRO A 5 -10.991 -0.312 1.456 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.041 -1.880 -1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.204 -1.950 0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.680 -0.498 -2.099 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.285 0.004 -0.532 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.199 1.272 -2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.012 1.915 -0.763 1.00 0.00 H new ATOM 75 N CYS A 6 -9.078 -1.629 1.993 1.00 0.00 N ATOM 76 CA CYS A 6 -7.887 -2.388 2.369 1.00 0.00 C ATOM 77 C CYS A 6 -8.190 -3.874 2.443 1.00 0.00 C ATOM 78 O CYS A 6 -7.789 -4.558 3.384 1.00 0.00 O ATOM 79 CB CYS A 6 -7.305 -1.901 3.705 1.00 0.00 C ATOM 80 SG CYS A 6 -8.279 -0.612 4.545 1.00 0.00 S ATOM 0 H CYS A 6 -9.675 -1.361 2.775 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.140 -2.221 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.207 -2.756 4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.300 -1.518 3.528 1.00 0.00 H new ATOM 85 N ILE A 7 -8.901 -4.363 1.440 1.00 0.00 N ATOM 86 CA ILE A 7 -9.265 -5.762 1.375 1.00 0.00 C ATOM 87 C ILE A 7 -9.451 -6.204 -0.073 1.00 0.00 C ATOM 88 O ILE A 7 -10.543 -6.597 -0.486 1.00 0.00 O ATOM 89 CB ILE A 7 -10.551 -6.017 2.163 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.293 -5.859 3.663 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.098 -7.402 1.851 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.488 -6.204 4.526 1.00 0.00 C ATOM 0 H ILE A 7 -9.238 -3.804 0.656 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.456 -6.343 1.818 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.298 -5.281 1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.455 -6.495 3.947 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.995 -4.830 3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.013 -7.568 2.419 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.314 -7.476 0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.359 -8.155 2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.230 -6.068 5.576 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.322 -5.551 4.270 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.774 -7.242 4.354 1.00 0.00 H new ATOM 104 N CYS A 8 -8.372 -6.139 -0.836 1.00 0.00 N ATOM 105 CA CYS A 8 -8.397 -6.536 -2.234 1.00 0.00 C ATOM 106 C CYS A 8 -8.284 -8.047 -2.345 1.00 0.00 C ATOM 107 O CYS A 8 -8.968 -8.685 -3.145 1.00 0.00 O ATOM 108 CB CYS A 8 -7.243 -5.872 -2.981 1.00 0.00 C ATOM 109 SG CYS A 8 -7.747 -4.515 -4.079 1.00 0.00 S ATOM 0 H CYS A 8 -7.463 -5.813 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.340 -6.217 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.527 -5.489 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.724 -6.628 -3.571 1.00 0.00 H new ATOM 114 N THR A 9 -7.408 -8.603 -1.523 1.00 0.00 N ATOM 115 CA THR A 9 -7.172 -10.033 -1.487 1.00 0.00 C ATOM 116 C THR A 9 -6.268 -10.377 -0.320 1.00 0.00 C ATOM 117 O THR A 9 -5.571 -9.512 0.210 1.00 0.00 O ATOM 118 CB THR A 9 -6.524 -10.503 -2.787 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.177 -11.875 -2.708 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.271 -9.735 -3.147 1.00 0.00 C ATOM 0 H THR A 9 -6.841 -8.072 -0.862 1.00 0.00 H new ATOM 0 HA THR A 9 -8.131 -10.538 -1.368 1.00 0.00 H new ATOM 0 HB THR A 9 -7.272 -10.327 -3.560 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.914 -12.198 -3.595 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.863 -10.121 -4.081 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.513 -8.679 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.533 -9.851 -2.354 1.00 0.00 H new ATOM 128 N MET A 10 -6.253 -11.641 0.062 1.00 0.00 N ATOM 129 CA MET A 10 -5.393 -12.075 1.145 1.00 0.00 C ATOM 130 C MET A 10 -4.069 -12.555 0.576 1.00 0.00 C ATOM 131 O MET A 10 -3.313 -13.266 1.239 1.00 0.00 O ATOM 132 CB MET A 10 -6.059 -13.187 1.958 1.00 0.00 C ATOM 133 CG MET A 10 -6.790 -12.687 3.194 1.00 0.00 C ATOM 134 SD MET A 10 -6.617 -13.805 4.600 1.00 0.00 S ATOM 135 CE MET A 10 -8.216 -13.620 5.385 1.00 0.00 C ATOM 0 H MET A 10 -6.821 -12.378 -0.357 1.00 0.00 H new ATOM 0 HA MET A 10 -5.215 -11.233 1.814 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.765 -13.719 1.320 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.299 -13.907 2.262 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.406 -11.704 3.466 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.848 -12.563 2.961 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.261 -14.252 6.272 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.362 -12.579 5.673 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.000 -13.917 4.688 1.00 0.00 H new ATOM 145 N GLN A 11 -3.790 -12.148 -0.660 1.00 0.00 N ATOM 146 CA GLN A 11 -2.551 -12.519 -1.325 1.00 0.00 C ATOM 147 C GLN A 11 -1.380 -11.771 -0.707 1.00 0.00 C ATOM 148 O GLN A 11 -0.678 -11.031 -1.391 1.00 0.00 O ATOM 149 CB GLN A 11 -2.638 -12.216 -2.822 1.00 0.00 C ATOM 150 CG GLN A 11 -2.183 -13.367 -3.703 1.00 0.00 C ATOM 151 CD GLN A 11 -1.962 -12.949 -5.143 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.612 -12.029 -5.640 1.00 0.00 O ATOM 153 NE2 GLN A 11 -1.040 -13.623 -5.821 1.00 0.00 N ATOM 0 H GLN A 11 -4.409 -11.560 -1.219 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.394 -13.590 -1.195 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.668 -11.962 -3.074 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.030 -11.338 -3.042 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.258 -13.781 -3.303 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.929 -14.161 -3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.525 -14.378 -5.369 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.847 -13.385 -6.794 1.00 0.00 H new ATOM 162 N TYR A 12 -1.202 -11.971 0.598 1.00 0.00 N ATOM 163 CA TYR A 12 -0.140 -11.324 1.365 1.00 0.00 C ATOM 164 C TYR A 12 1.008 -10.851 0.481 1.00 0.00 C ATOM 165 O TYR A 12 2.031 -11.524 0.361 1.00 0.00 O ATOM 166 CB TYR A 12 0.390 -12.276 2.440 1.00 0.00 C ATOM 167 CG TYR A 12 0.480 -11.645 3.811 1.00 0.00 C ATOM 168 CD1 TYR A 12 -0.487 -10.748 4.248 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.530 -11.946 4.670 1.00 0.00 C ATOM 170 CE1 TYR A 12 -0.410 -10.169 5.501 1.00 0.00 C ATOM 171 CE2 TYR A 12 1.614 -11.371 5.925 1.00 0.00 C ATOM 172 CZ TYR A 12 0.642 -10.483 6.335 1.00 0.00 C ATOM 173 OH TYR A 12 0.722 -9.909 7.581 1.00 0.00 O ATOM 0 H TYR A 12 -1.793 -12.589 1.155 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.575 -10.442 1.835 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.259 -13.150 2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.378 -12.630 2.146 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.313 -10.499 3.598 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.293 -12.641 4.352 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.170 -9.474 5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.437 -11.616 6.580 1.00 0.00 H new ATOM 0 HH TYR A 12 1.522 -10.237 8.042 1.00 0.00 H new ATOM 183 N ASP A 13 0.836 -9.674 -0.112 1.00 0.00 N ATOM 184 CA ASP A 13 1.858 -9.085 -0.959 1.00 0.00 C ATOM 185 C ASP A 13 2.398 -7.838 -0.279 1.00 0.00 C ATOM 186 O ASP A 13 2.258 -6.725 -0.786 1.00 0.00 O ATOM 187 CB ASP A 13 1.283 -8.733 -2.334 1.00 0.00 C ATOM 188 CG ASP A 13 2.196 -9.159 -3.467 1.00 0.00 C ATOM 189 OD1 ASP A 13 2.149 -10.347 -3.852 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.957 -8.307 -3.970 1.00 0.00 O ATOM 0 H ASP A 13 -0.008 -9.109 -0.018 1.00 0.00 H new ATOM 0 HA ASP A 13 2.664 -9.803 -1.107 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.312 -9.214 -2.453 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.115 -7.657 -2.391 1.00 0.00 H new ATOM 195 N PRO A 14 3.010 -8.016 0.899 1.00 0.00 N ATOM 196 CA PRO A 14 3.561 -6.912 1.679 1.00 0.00 C ATOM 197 C PRO A 14 4.557 -6.081 0.886 1.00 0.00 C ATOM 198 O PRO A 14 5.745 -6.397 0.824 1.00 0.00 O ATOM 199 CB PRO A 14 4.245 -7.598 2.865 1.00 0.00 C ATOM 200 CG PRO A 14 4.372 -9.029 2.470 1.00 0.00 C ATOM 201 CD PRO A 14 3.206 -9.308 1.569 1.00 0.00 C ATOM 0 HA PRO A 14 2.785 -6.208 1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.221 -7.157 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.655 -7.492 3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.316 -9.211 1.956 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.355 -9.679 3.345 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.423 -10.105 0.858 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.323 -9.613 2.130 1.00 0.00 H new ATOM 209 N VAL A 15 4.056 -5.013 0.278 1.00 0.00 N ATOM 210 CA VAL A 15 4.873 -4.122 -0.513 1.00 0.00 C ATOM 211 C VAL A 15 5.293 -2.920 0.299 1.00 0.00 C ATOM 212 O VAL A 15 4.464 -2.212 0.871 1.00 0.00 O ATOM 213 CB VAL A 15 4.111 -3.653 -1.760 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.507 -4.840 -2.495 1.00 0.00 C ATOM 215 CG2 VAL A 15 3.034 -2.649 -1.380 1.00 0.00 C ATOM 0 H VAL A 15 3.072 -4.746 0.324 1.00 0.00 H new ATOM 0 HA VAL A 15 5.762 -4.672 -0.822 1.00 0.00 H new ATOM 0 HB VAL A 15 4.816 -3.160 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.971 -4.488 -3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.301 -5.521 -2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.816 -5.363 -1.835 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.504 -2.327 -2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.330 -3.114 -0.690 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.495 -1.785 -0.901 1.00 0.00 H new ATOM 225 N CYS A 16 6.589 -2.699 0.333 1.00 0.00 N ATOM 226 CA CYS A 16 7.152 -1.587 1.057 1.00 0.00 C ATOM 227 C CYS A 16 6.986 -0.313 0.250 1.00 0.00 C ATOM 228 O CYS A 16 7.502 -0.194 -0.862 1.00 0.00 O ATOM 229 CB CYS A 16 8.613 -1.866 1.361 1.00 0.00 C ATOM 230 SG CYS A 16 9.015 -1.833 3.139 1.00 0.00 S ATOM 0 H CYS A 16 7.278 -3.284 -0.140 1.00 0.00 H new ATOM 0 HA CYS A 16 6.627 -1.456 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.878 -2.843 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.229 -1.129 0.845 1.00 0.00 H new ATOM 235 N GLY A 17 6.231 0.629 0.805 1.00 0.00 N ATOM 236 CA GLY A 17 5.978 1.865 0.112 1.00 0.00 C ATOM 237 C GLY A 17 6.737 3.031 0.680 1.00 0.00 C ATOM 238 O GLY A 17 6.932 3.136 1.908 1.00 0.00 O ATOM 0 H GLY A 17 5.793 0.553 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.243 1.745 -0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.911 2.082 0.149 1.00 0.00 H new ATOM 242 N SER A 18 7.163 3.905 -0.232 1.00 0.00 N ATOM 243 CA SER A 18 7.908 5.095 0.117 1.00 0.00 C ATOM 244 C SER A 18 7.208 5.834 1.231 1.00 0.00 C ATOM 245 O SER A 18 6.288 6.621 1.001 1.00 0.00 O ATOM 246 CB SER A 18 8.085 6.010 -1.096 1.00 0.00 C ATOM 247 OG SER A 18 8.378 7.338 -0.696 1.00 0.00 O ATOM 0 H SER A 18 6.996 3.799 -1.233 1.00 0.00 H new ATOM 0 HA SER A 18 8.898 4.791 0.457 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.889 5.631 -1.727 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.176 6.000 -1.698 1.00 0.00 H new ATOM 0 HG SER A 18 8.488 7.902 -1.490 1.00 0.00 H new ATOM 253 N ASP A 19 7.660 5.542 2.433 1.00 0.00 N ATOM 254 CA ASP A 19 7.124 6.129 3.648 1.00 0.00 C ATOM 255 C ASP A 19 7.673 5.373 4.847 1.00 0.00 C ATOM 256 O ASP A 19 7.769 5.907 5.951 1.00 0.00 O ATOM 257 CB ASP A 19 5.595 6.075 3.642 1.00 0.00 C ATOM 258 CG ASP A 19 4.967 7.455 3.685 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.664 8.435 3.348 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.779 7.554 4.054 1.00 0.00 O ATOM 0 H ASP A 19 8.420 4.882 2.598 1.00 0.00 H new ATOM 0 HA ASP A 19 7.424 7.175 3.706 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.256 5.552 2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.251 5.496 4.499 1.00 0.00 H new ATOM 265 N GLY A 20 8.031 4.112 4.607 1.00 0.00 N ATOM 266 CA GLY A 20 8.567 3.274 5.650 1.00 0.00 C ATOM 267 C GLY A 20 7.546 2.278 6.133 1.00 0.00 C ATOM 268 O GLY A 20 7.507 1.950 7.320 1.00 0.00 O ATOM 0 H GLY A 20 7.955 3.659 3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.446 2.746 5.279 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.896 3.894 6.484 1.00 0.00 H new ATOM 272 N ILE A 21 6.692 1.805 5.224 1.00 0.00 N ATOM 273 CA ILE A 21 5.661 0.855 5.622 1.00 0.00 C ATOM 274 C ILE A 21 5.491 -0.292 4.633 1.00 0.00 C ATOM 275 O ILE A 21 5.437 -0.086 3.421 1.00 0.00 O ATOM 276 CB ILE A 21 4.304 1.560 5.804 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.356 2.514 6.997 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.192 0.536 5.987 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.480 1.808 8.329 1.00 0.00 C ATOM 0 H ILE A 21 6.694 2.057 4.236 1.00 0.00 H new ATOM 0 HA ILE A 21 5.997 0.434 6.570 1.00 0.00 H new ATOM 0 HB ILE A 21 4.092 2.141 4.906 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.201 3.191 6.874 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.454 3.127 7.002 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.240 1.051 6.114 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.142 -0.107 5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.397 -0.070 6.869 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.511 2.546 9.130 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.622 1.151 8.474 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.396 1.217 8.344 1.00 0.00 H new ATOM 291 N THR A 22 5.370 -1.502 5.177 1.00 0.00 N ATOM 292 CA THR A 22 5.161 -2.693 4.365 1.00 0.00 C ATOM 293 C THR A 22 3.673 -3.014 4.319 1.00 0.00 C ATOM 294 O THR A 22 3.119 -3.601 5.248 1.00 0.00 O ATOM 295 CB THR A 22 5.942 -3.881 4.924 1.00 0.00 C ATOM 296 OG1 THR A 22 7.220 -3.474 5.381 1.00 0.00 O ATOM 297 CG2 THR A 22 6.144 -4.978 3.904 1.00 0.00 C ATOM 0 H THR A 22 5.414 -1.680 6.180 1.00 0.00 H new ATOM 0 HA THR A 22 5.525 -2.500 3.356 1.00 0.00 H new ATOM 0 HB THR A 22 5.341 -4.269 5.747 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.682 -2.985 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.705 -5.796 4.356 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.174 -5.345 3.567 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.699 -4.585 3.052 1.00 0.00 H new ATOM 305 N TYR A 23 3.033 -2.587 3.244 1.00 0.00 N ATOM 306 CA TYR A 23 1.601 -2.775 3.066 1.00 0.00 C ATOM 307 C TYR A 23 1.258 -4.178 2.586 1.00 0.00 C ATOM 308 O TYR A 23 1.775 -4.642 1.576 1.00 0.00 O ATOM 309 CB TYR A 23 1.103 -1.722 2.092 1.00 0.00 C ATOM 310 CG TYR A 23 1.582 -0.343 2.478 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.950 0.377 3.484 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.687 0.226 1.857 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.403 1.629 3.855 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.145 1.478 2.223 1.00 0.00 C ATOM 315 CZ TYR A 23 2.499 2.174 3.222 1.00 0.00 C ATOM 316 OH TYR A 23 2.951 3.421 3.591 1.00 0.00 O ATOM 0 H TYR A 23 3.489 -2.101 2.471 1.00 0.00 H new ATOM 0 HA TYR A 23 1.104 -2.661 4.029 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.450 -1.961 1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.013 -1.736 2.065 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.092 -0.048 3.984 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.196 -0.319 1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.900 2.178 4.638 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.004 1.908 1.729 1.00 0.00 H new ATOM 0 HH TYR A 23 3.732 3.659 3.049 1.00 0.00 H new ATOM 326 N GLY A 24 0.360 -4.834 3.322 1.00 0.00 N ATOM 327 CA GLY A 24 -0.068 -6.182 2.984 1.00 0.00 C ATOM 328 C GLY A 24 -0.228 -6.381 1.499 1.00 0.00 C ATOM 329 O GLY A 24 -0.117 -7.495 0.995 1.00 0.00 O ATOM 0 H GLY A 24 -0.083 -4.449 4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.660 -6.898 3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.015 -6.394 3.480 1.00 0.00 H new ATOM 333 N ASN A 25 -0.483 -5.293 0.801 1.00 0.00 N ATOM 334 CA ASN A 25 -0.650 -5.337 -0.644 1.00 0.00 C ATOM 335 C ASN A 25 -0.848 -3.936 -1.216 1.00 0.00 C ATOM 336 O ASN A 25 -1.374 -3.048 -0.547 1.00 0.00 O ATOM 337 CB ASN A 25 -1.823 -6.248 -1.034 1.00 0.00 C ATOM 338 CG ASN A 25 -2.924 -6.280 0.009 1.00 0.00 C ATOM 339 OD1 ASN A 25 -3.438 -5.238 0.409 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.305 -7.481 0.450 1.00 0.00 N ATOM 0 H ASN A 25 -0.580 -4.363 1.209 1.00 0.00 H new ATOM 0 HA ASN A 25 0.263 -5.753 -1.071 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.239 -5.909 -1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.452 -7.260 -1.193 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.048 -7.557 1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.853 -8.323 0.093 1.00 0.00 H new ATOM 347 N ALA A 26 -0.413 -3.748 -2.458 1.00 0.00 N ATOM 348 CA ALA A 26 -0.536 -2.460 -3.132 1.00 0.00 C ATOM 349 C ALA A 26 -1.932 -1.889 -2.942 1.00 0.00 C ATOM 350 O ALA A 26 -2.134 -0.676 -2.985 1.00 0.00 O ATOM 351 CB ALA A 26 -0.219 -2.608 -4.612 1.00 0.00 C ATOM 0 H ALA A 26 0.030 -4.475 -3.020 1.00 0.00 H new ATOM 0 HA ALA A 26 0.180 -1.768 -2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.315 -1.640 -5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.800 -2.976 -4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.915 -3.314 -5.064 1.00 0.00 H new ATOM 357 N CYS A 27 -2.889 -2.777 -2.711 1.00 0.00 N ATOM 358 CA CYS A 27 -4.267 -2.370 -2.487 1.00 0.00 C ATOM 359 C CYS A 27 -4.397 -1.823 -1.082 1.00 0.00 C ATOM 360 O CYS A 27 -4.825 -0.687 -0.887 1.00 0.00 O ATOM 361 CB CYS A 27 -5.230 -3.529 -2.717 1.00 0.00 C ATOM 362 SG CYS A 27 -6.017 -3.500 -4.361 1.00 0.00 S ATOM 0 H CYS A 27 -2.735 -3.785 -2.674 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.531 -1.591 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.691 -4.469 -2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.005 -3.506 -1.951 1.00 0.00 H new ATOM 367 N MET A 28 -3.952 -2.606 -0.102 1.00 0.00 N ATOM 368 CA MET A 28 -3.954 -2.139 1.276 1.00 0.00 C ATOM 369 C MET A 28 -3.416 -0.730 1.254 1.00 0.00 C ATOM 370 O MET A 28 -3.930 0.180 1.902 1.00 0.00 O ATOM 371 CB MET A 28 -3.038 -3.003 2.128 1.00 0.00 C ATOM 372 CG MET A 28 -3.719 -4.214 2.741 1.00 0.00 C ATOM 373 SD MET A 28 -3.810 -4.116 4.539 1.00 0.00 S ATOM 374 CE MET A 28 -5.312 -5.038 4.856 1.00 0.00 C ATOM 0 H MET A 28 -3.592 -3.551 -0.235 1.00 0.00 H new ATOM 0 HA MET A 28 -4.959 -2.186 1.696 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.202 -3.341 1.515 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.620 -2.391 2.928 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.726 -4.306 2.334 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.176 -5.115 2.456 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.087 -4.359 5.212 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.645 -5.519 3.936 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.119 -5.798 5.613 1.00 0.00 H new ATOM 384 N LEU A 29 -2.386 -0.582 0.433 1.00 0.00 N ATOM 385 CA LEU A 29 -1.742 0.684 0.207 1.00 0.00 C ATOM 386 C LEU A 29 -2.769 1.700 -0.206 1.00 0.00 C ATOM 387 O LEU A 29 -2.907 2.759 0.401 1.00 0.00 O ATOM 388 CB LEU A 29 -0.718 0.526 -0.903 1.00 0.00 C ATOM 389 CG LEU A 29 0.713 0.892 -0.531 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.447 1.428 -1.744 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.734 1.927 0.582 1.00 0.00 C ATOM 0 H LEU A 29 -1.977 -1.352 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.250 1.016 1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.733 -0.509 -1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.025 1.143 -1.747 1.00 0.00 H new ATOM 0 HG LEU A 29 1.214 -0.009 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.469 1.686 -1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.464 0.667 -2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.936 2.317 -2.115 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.766 2.173 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.216 2.827 0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.235 1.524 1.463 1.00 0.00 H new ATOM 403 N LEU A 30 -3.506 1.352 -1.242 1.00 0.00 N ATOM 404 CA LEU A 30 -4.550 2.219 -1.726 1.00 0.00 C ATOM 405 C LEU A 30 -5.393 2.651 -0.541 1.00 0.00 C ATOM 406 O LEU A 30 -5.870 3.786 -0.480 1.00 0.00 O ATOM 407 CB LEU A 30 -5.402 1.498 -2.772 1.00 0.00 C ATOM 408 CG LEU A 30 -4.864 1.567 -4.201 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.836 0.909 -5.165 1.00 0.00 C ATOM 410 CD2 LEU A 30 -4.601 3.011 -4.603 1.00 0.00 C ATOM 0 H LEU A 30 -3.399 0.479 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.118 3.096 -2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.494 0.451 -2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.406 1.922 -2.757 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.920 1.024 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.438 0.966 -6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.972 -0.136 -4.887 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.796 1.424 -5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.218 3.041 -5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.530 3.579 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.866 3.449 -3.927 1.00 0.00 H new ATOM 422 N CYS A 31 -5.535 1.748 0.431 1.00 0.00 N ATOM 423 CA CYS A 31 -6.284 2.069 1.634 1.00 0.00 C ATOM 424 C CYS A 31 -5.447 2.985 2.510 1.00 0.00 C ATOM 425 O CYS A 31 -5.967 3.859 3.199 1.00 0.00 O ATOM 426 CB CYS A 31 -6.664 0.806 2.409 1.00 0.00 C ATOM 427 SG CYS A 31 -8.305 0.900 3.195 1.00 0.00 S ATOM 0 H CYS A 31 -5.146 0.805 0.405 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.208 2.570 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.644 -0.047 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.913 0.621 3.177 1.00 0.00 H new ATOM 432 N ALA A 32 -4.133 2.785 2.449 1.00 0.00 N ATOM 433 CA ALA A 32 -3.197 3.594 3.205 1.00 0.00 C ATOM 434 C ALA A 32 -3.289 5.037 2.751 1.00 0.00 C ATOM 435 O ALA A 32 -3.564 5.929 3.544 1.00 0.00 O ATOM 436 CB ALA A 32 -1.779 3.068 3.034 1.00 0.00 C ATOM 0 H ALA A 32 -3.695 2.062 1.877 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.453 3.539 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.090 3.687 3.608 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.727 2.040 3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.504 3.100 1.980 1.00 0.00 H new ATOM 442 N SER A 33 -3.076 5.258 1.462 1.00 0.00 N ATOM 443 CA SER A 33 -3.162 6.600 0.908 1.00 0.00 C ATOM 444 C SER A 33 -4.575 7.155 1.088 1.00 0.00 C ATOM 445 O SER A 33 -4.799 8.361 0.978 1.00 0.00 O ATOM 446 CB SER A 33 -2.790 6.589 -0.576 1.00 0.00 C ATOM 447 OG SER A 33 -1.750 7.511 -0.849 1.00 0.00 O ATOM 0 H SER A 33 -2.844 4.531 0.785 1.00 0.00 H new ATOM 0 HA SER A 33 -2.459 7.241 1.441 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.477 5.587 -0.868 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.666 6.837 -1.175 1.00 0.00 H new ATOM 0 HG SER A 33 -1.530 7.483 -1.804 1.00 0.00 H new ATOM 453 N ALA A 34 -5.527 6.259 1.350 1.00 0.00 N ATOM 454 CA ALA A 34 -6.925 6.648 1.526 1.00 0.00 C ATOM 455 C ALA A 34 -7.261 7.013 2.974 1.00 0.00 C ATOM 456 O ALA A 34 -8.309 7.605 3.234 1.00 0.00 O ATOM 457 CB ALA A 34 -7.838 5.524 1.062 1.00 0.00 C ATOM 0 H ALA A 34 -5.354 5.258 1.445 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.084 7.540 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.878 5.821 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.653 5.317 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.638 4.627 1.649 1.00 0.00 H new ATOM 463 N ARG A 35 -6.398 6.648 3.918 1.00 0.00 N ATOM 464 CA ARG A 35 -6.663 6.938 5.328 1.00 0.00 C ATOM 465 C ARG A 35 -5.428 7.469 6.055 1.00 0.00 C ATOM 466 O ARG A 35 -5.478 7.728 7.258 1.00 0.00 O ATOM 467 CB ARG A 35 -7.168 5.678 6.033 1.00 0.00 C ATOM 468 CG ARG A 35 -6.378 4.428 5.676 1.00 0.00 C ATOM 469 CD ARG A 35 -6.025 3.602 6.904 1.00 0.00 C ATOM 470 NE ARG A 35 -5.752 4.431 8.074 1.00 0.00 N ATOM 471 CZ ARG A 35 -4.680 5.206 8.198 1.00 0.00 C ATOM 472 NH1 ARG A 35 -3.780 5.261 7.224 1.00 0.00 N ATOM 473 NH2 ARG A 35 -4.507 5.927 9.295 1.00 0.00 N ATOM 0 H ARG A 35 -5.521 6.158 3.739 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.424 7.717 5.359 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.123 5.831 7.111 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.216 5.522 5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.959 3.818 4.984 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.463 4.714 5.157 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.846 2.921 7.128 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.152 2.987 6.686 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.424 4.414 8.841 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.910 4.707 6.377 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.958 5.857 7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.197 5.888 10.045 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.684 6.522 9.390 1.00 0.00 H new ATOM 487 N SER A 36 -4.325 7.622 5.335 1.00 0.00 N ATOM 488 CA SER A 36 -3.093 8.112 5.935 1.00 0.00 C ATOM 489 C SER A 36 -3.024 9.636 5.878 1.00 0.00 C ATOM 490 O SER A 36 -3.621 10.321 6.709 1.00 0.00 O ATOM 491 CB SER A 36 -1.888 7.486 5.230 1.00 0.00 C ATOM 492 OG SER A 36 -0.672 7.948 5.789 1.00 0.00 O ATOM 0 H SER A 36 -4.259 7.415 4.339 1.00 0.00 H new ATOM 0 HA SER A 36 -3.077 7.821 6.985 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.939 6.400 5.311 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.918 7.728 4.168 1.00 0.00 H new ATOM 0 HG SER A 36 0.082 7.531 5.322 1.00 0.00 H new ATOM 498 N ASP A 37 -2.296 10.165 4.899 1.00 0.00 N ATOM 499 CA ASP A 37 -2.159 11.608 4.749 1.00 0.00 C ATOM 500 C ASP A 37 -1.252 11.950 3.573 1.00 0.00 C ATOM 501 O ASP A 37 -1.419 12.984 2.927 1.00 0.00 O ATOM 502 CB ASP A 37 -1.602 12.227 6.032 1.00 0.00 C ATOM 503 CG ASP A 37 -2.355 13.477 6.446 1.00 0.00 C ATOM 504 OD1 ASP A 37 -3.584 13.529 6.224 1.00 0.00 O ATOM 505 OD2 ASP A 37 -1.718 14.402 6.991 1.00 0.00 O ATOM 0 H ASP A 37 -1.794 9.617 4.200 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.149 12.021 4.554 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.651 11.494 6.837 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.550 12.471 5.887 1.00 0.00 H new ATOM 510 N THR A 38 -0.286 11.078 3.306 1.00 0.00 N ATOM 511 CA THR A 38 0.655 11.296 2.215 1.00 0.00 C ATOM 512 C THR A 38 0.543 10.206 1.158 1.00 0.00 C ATOM 513 O THR A 38 0.184 9.066 1.455 1.00 0.00 O ATOM 514 CB THR A 38 2.085 11.350 2.753 1.00 0.00 C ATOM 515 OG1 THR A 38 2.090 11.361 4.169 1.00 0.00 O ATOM 516 CG2 THR A 38 2.858 12.562 2.281 1.00 0.00 C ATOM 0 H THR A 38 -0.135 10.216 3.829 1.00 0.00 H new ATOM 0 HA THR A 38 0.407 12.249 1.748 1.00 0.00 H new ATOM 0 HB THR A 38 2.572 10.456 2.364 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.014 11.394 4.493 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.864 12.538 2.700 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.918 12.554 1.193 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.350 13.468 2.610 1.00 0.00 H new ATOM 524 N PRO A 39 0.863 10.551 -0.095 1.00 0.00 N ATOM 525 CA PRO A 39 0.811 9.616 -1.215 1.00 0.00 C ATOM 526 C PRO A 39 2.038 8.716 -1.265 1.00 0.00 C ATOM 527 O PRO A 39 3.013 9.018 -1.954 1.00 0.00 O ATOM 528 CB PRO A 39 0.779 10.542 -2.429 1.00 0.00 C ATOM 529 CG PRO A 39 1.541 11.748 -1.999 1.00 0.00 C ATOM 530 CD PRO A 39 1.307 11.893 -0.515 1.00 0.00 C ATOM 0 HA PRO A 39 -0.039 8.937 -1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.238 10.072 -3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.244 10.797 -2.707 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.603 11.634 -2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.200 12.634 -2.534 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.216 12.195 0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.552 12.649 -0.301 1.00 0.00 H new ATOM 538 N ILE A 40 1.986 7.606 -0.537 1.00 0.00 N ATOM 539 CA ILE A 40 3.093 6.667 -0.509 1.00 0.00 C ATOM 540 C ILE A 40 3.564 6.347 -1.918 1.00 0.00 C ATOM 541 O ILE A 40 2.798 6.450 -2.877 1.00 0.00 O ATOM 542 CB ILE A 40 2.683 5.355 0.168 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.561 4.697 -0.638 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.265 5.604 1.611 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.174 4.952 -0.087 1.00 0.00 C ATOM 0 H ILE A 40 1.189 7.338 0.040 1.00 0.00 H new ATOM 0 HA ILE A 40 3.898 7.137 0.055 1.00 0.00 H new ATOM 0 HB ILE A 40 3.535 4.676 0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.605 5.060 -1.665 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.735 3.622 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.977 4.660 2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.099 6.039 2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.419 6.291 1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.564 4.452 -0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.109 4.564 0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.023 6.024 -0.079 1.00 0.00 H new ATOM 557 N GLU A 41 4.819 5.943 -2.043 1.00 0.00 N ATOM 558 CA GLU A 41 5.371 5.594 -3.347 1.00 0.00 C ATOM 559 C GLU A 41 6.165 4.298 -3.267 1.00 0.00 C ATOM 560 O GLU A 41 7.329 4.302 -2.871 1.00 0.00 O ATOM 561 CB GLU A 41 6.245 6.729 -3.878 1.00 0.00 C ATOM 562 CG GLU A 41 5.458 7.767 -4.656 1.00 0.00 C ATOM 563 CD GLU A 41 6.303 8.959 -5.065 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.520 9.851 -4.217 1.00 0.00 O ATOM 565 OE2 GLU A 41 6.744 9.001 -6.232 1.00 0.00 O ATOM 0 H GLU A 41 5.472 5.848 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 41 4.543 5.443 -4.040 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.749 7.214 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.021 6.313 -4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.036 7.303 -5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.621 8.112 -4.049 1.00 0.00 H new ATOM 572 N LEU A 42 5.515 3.189 -3.627 1.00 0.00 N ATOM 573 CA LEU A 42 6.150 1.873 -3.576 1.00 0.00 C ATOM 574 C LEU A 42 7.649 1.972 -3.788 1.00 0.00 C ATOM 575 O LEU A 42 8.135 2.839 -4.515 1.00 0.00 O ATOM 576 CB LEU A 42 5.550 0.925 -4.608 1.00 0.00 C ATOM 577 CG LEU A 42 4.744 -0.239 -4.026 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.667 -1.375 -3.614 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.915 0.228 -2.841 1.00 0.00 C ATOM 0 H LEU A 42 4.550 3.177 -3.957 1.00 0.00 H new ATOM 0 HA LEU A 42 5.963 1.471 -2.580 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.904 1.498 -5.273 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.357 0.519 -5.219 1.00 0.00 H new ATOM 0 HG LEU A 42 4.068 -0.608 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.076 -2.193 -3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.220 -1.729 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.368 -1.019 -2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.348 -0.612 -2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.575 0.623 -2.068 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.226 1.009 -3.164 1.00 0.00 H new ATOM 591 N VAL A 43 8.375 1.078 -3.142 1.00 0.00 N ATOM 592 CA VAL A 43 9.826 1.056 -3.248 1.00 0.00 C ATOM 593 C VAL A 43 10.344 -0.360 -3.441 1.00 0.00 C ATOM 594 O VAL A 43 11.255 -0.598 -4.234 1.00 0.00 O ATOM 595 CB VAL A 43 10.491 1.654 -1.995 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.861 2.219 -2.332 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.613 2.723 -1.371 1.00 0.00 C ATOM 0 H VAL A 43 7.985 0.356 -2.537 1.00 0.00 H new ATOM 0 HA VAL A 43 10.083 1.660 -4.118 1.00 0.00 H new ATOM 0 HB VAL A 43 10.618 0.853 -1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.314 2.637 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.496 1.424 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.757 3.002 -3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.106 3.129 -0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.445 3.523 -2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.656 2.286 -1.084 1.00 0.00 H new ATOM 607 N HIS A 44 9.761 -1.298 -2.707 1.00 0.00 N ATOM 608 CA HIS A 44 10.168 -2.690 -2.791 1.00 0.00 C ATOM 609 C HIS A 44 9.016 -3.607 -2.415 1.00 0.00 C ATOM 610 O HIS A 44 8.479 -3.516 -1.315 1.00 0.00 O ATOM 611 CB HIS A 44 11.372 -2.952 -1.884 1.00 0.00 C ATOM 612 CG HIS A 44 11.745 -1.779 -1.028 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.513 -0.730 -1.484 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.441 -1.489 0.257 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.665 0.156 -0.516 1.00 0.00 C ATOM 616 NE2 HIS A 44 12.025 -0.279 0.552 1.00 0.00 N ATOM 0 H HIS A 44 9.004 -1.118 -2.047 1.00 0.00 H new ATOM 0 HA HIS A 44 10.456 -2.900 -3.821 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.154 -3.805 -1.242 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.228 -3.228 -2.500 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.849 -2.095 0.927 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.219 1.080 -0.587 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.972 0.203 1.449 1.00 0.00 H new ATOM 625 N LYS A 45 8.635 -4.482 -3.339 1.00 0.00 N ATOM 626 CA LYS A 45 7.539 -5.417 -3.106 1.00 0.00 C ATOM 627 C LYS A 45 7.932 -6.483 -2.088 1.00 0.00 C ATOM 628 O LYS A 45 8.060 -7.661 -2.421 1.00 0.00 O ATOM 629 CB LYS A 45 7.111 -6.082 -4.417 1.00 0.00 C ATOM 630 CG LYS A 45 8.174 -6.991 -5.013 1.00 0.00 C ATOM 631 CD LYS A 45 8.221 -6.871 -6.528 1.00 0.00 C ATOM 632 CE LYS A 45 9.610 -6.490 -7.013 1.00 0.00 C ATOM 633 NZ LYS A 45 9.561 -5.698 -8.272 1.00 0.00 N ATOM 0 H LYS A 45 9.069 -4.564 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 45 6.699 -4.850 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.205 -6.662 -4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.858 -5.308 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 45 9.148 -6.736 -4.596 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.969 -8.025 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.924 -7.818 -6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.501 -6.122 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.118 -5.913 -6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.198 -7.393 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.528 -5.458 -8.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.099 -6.258 -9.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.022 -4.824 -8.111 1.00 0.00 H new ATOM 647 N GLY A 46 8.125 -6.058 -0.846 1.00 0.00 N ATOM 648 CA GLY A 46 8.501 -6.971 0.210 1.00 0.00 C ATOM 649 C GLY A 46 8.682 -6.241 1.520 1.00 0.00 C ATOM 650 O GLY A 46 8.261 -5.093 1.654 1.00 0.00 O ATOM 0 H GLY A 46 8.026 -5.086 -0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.736 -7.739 0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.427 -7.480 -0.057 1.00 0.00 H new ATOM 654 N ARG A 47 9.308 -6.891 2.486 1.00 0.00 N ATOM 655 CA ARG A 47 9.533 -6.264 3.778 1.00 0.00 C ATOM 656 C ARG A 47 10.807 -5.439 3.758 1.00 0.00 C ATOM 657 O ARG A 47 11.713 -5.652 4.562 1.00 0.00 O ATOM 658 CB ARG A 47 9.601 -7.317 4.884 1.00 0.00 C ATOM 659 CG ARG A 47 8.581 -8.429 4.724 1.00 0.00 C ATOM 660 CD ARG A 47 8.069 -8.913 6.071 1.00 0.00 C ATOM 661 NE ARG A 47 6.757 -8.356 6.390 1.00 0.00 N ATOM 662 CZ ARG A 47 5.607 -8.923 6.035 1.00 0.00 C ATOM 663 NH1 ARG A 47 5.605 -10.063 5.356 1.00 0.00 N ATOM 664 NH2 ARG A 47 4.455 -8.351 6.361 1.00 0.00 N ATOM 0 H ARG A 47 9.666 -7.842 2.403 1.00 0.00 H new ATOM 0 HA ARG A 47 8.693 -5.600 3.984 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.601 -7.751 4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.449 -6.831 5.848 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.745 -8.073 4.122 1.00 0.00 H new ATOM 0 HG3 ARG A 47 9.031 -9.262 4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.009 -10.001 6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.780 -8.636 6.850 1.00 0.00 H new ATOM 0 HE ARG A 47 6.720 -7.482 6.915 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.488 -10.508 5.104 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.721 -10.494 5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.450 -7.476 6.884 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.574 -8.787 6.088 1.00 0.00 H new ATOM 678 N CYS A 48 10.861 -4.487 2.836 1.00 0.00 N ATOM 679 CA CYS A 48 12.016 -3.616 2.716 1.00 0.00 C ATOM 680 C CYS A 48 13.310 -4.398 2.920 1.00 0.00 C ATOM 681 O CYS A 48 13.853 -4.913 1.921 1.00 0.00 O ATOM 682 CB CYS A 48 11.910 -2.496 3.744 1.00 0.00 C ATOM 683 SG CYS A 48 10.896 -1.080 3.211 1.00 0.00 S ATOM 684 OXT CYS A 48 13.768 -4.488 4.078 1.00 0.00 O ATOM 0 H CYS A 48 10.118 -4.301 2.162 1.00 0.00 H new ATOM 0 HA CYS A 48 12.035 -3.191 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.490 -2.902 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.913 -2.141 3.981 1.00 0.00 H new