USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 358 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 26 CYS SG : rot -71:sc= -58.4! USER MOD Set 1.2: A 29 CYS SG : rot 174:sc= -56.7! USER MOD Set 1.3: A 33 TYR OH : rot 131:sc= -7.2! USER MOD Set 1.4: A 53 CYS SG : rot -20:sc= -48.6! USER MOD Set 1.5: A 56 CYS SG : rot 170:sc= -48.5! USER MOD Set 2.1: A 11 CYS SG : rot -166:sc= -40.8! USER MOD Set 2.2: A 13 CYS SG : rot 131:sc= -40! USER MOD Set 2.3: A 15 THR OG1 : rot 132:sc= 0.508 USER MOD Set 2.4: A 23 TYR OH : rot -174:sc= -0.77 USER MOD Set 2.5: A 34 HIS :FLIP no HE2:sc= -6.69! C(o=-1.3e+02!,f=-1.3e+02!) USER MOD Set 2.6: A 37 CYS SG : rot -129:sc= -37.6! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 153:sc= -0.0102 USER MOD Single : A 20 SER OG : rot 126:sc= 0.218 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -6! C(o=-6!,f=-6.7!) USER MOD Single : A 31 ASN : amide:sc= -0.0662 X(o=-0.066,f=-0.12) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.215 F(o=-1.1,f=-0.22) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -26:sc= -2.51! USER MOD Single : A 55 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.080 9.780 7.060 1.00 16.66 N ATOM 110 CA LEU A 9 -3.886 8.674 6.570 1.00 16.66 C ATOM 111 C LEU A 9 -2.994 7.617 5.908 1.00 16.66 C ATOM 112 O LEU A 9 -1.771 7.755 5.900 1.00 16.66 O ATOM 113 CB LEU A 9 -4.970 9.205 5.623 1.00 25.00 C ATOM 114 CG LEU A 9 -4.384 9.677 4.284 1.00 25.00 C ATOM 115 CD1 LEU A 9 -3.088 10.471 4.497 1.00 50.00 C ATOM 116 CD2 LEU A 9 -4.110 8.472 3.385 1.00 50.00 C ATOM 0 HA LEU A 9 -4.389 8.185 7.404 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -5.707 8.423 5.441 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.495 10.032 6.101 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.112 10.332 3.806 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -2.696 10.792 3.532 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.294 11.345 5.114 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -2.352 9.840 4.996 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -3.694 8.813 2.437 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -3.399 7.807 3.875 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -5.041 7.936 3.201 1.00 50.00 H new ATOM 128 N TYR A 10 -3.594 6.540 5.402 1.00 25.00 N ATOM 129 CA TYR A 10 -2.827 5.457 4.806 1.00 25.00 C ATOM 130 C TYR A 10 -2.544 5.704 3.315 1.00 25.00 C ATOM 131 O TYR A 10 -1.562 6.356 2.963 1.00 25.00 O ATOM 132 CB TYR A 10 -3.617 4.162 5.025 1.00 25.00 C ATOM 133 CG TYR A 10 -3.895 4.006 6.511 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.667 4.956 7.193 1.00 25.00 C ATOM 135 CD2 TYR A 10 -3.359 2.922 7.215 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.901 4.818 8.564 1.00 25.00 C ATOM 137 CE2 TYR A 10 -3.588 2.786 8.585 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.360 3.733 9.262 1.00 25.00 C ATOM 139 OH TYR A 10 -4.589 3.600 10.617 1.00 25.00 O ATOM 0 H TYR A 10 -4.604 6.398 5.395 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.849 5.388 5.281 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -4.553 4.191 4.467 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -3.051 3.307 4.655 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.082 5.797 6.658 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -2.764 2.186 6.695 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.500 5.550 9.085 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -3.168 1.948 9.122 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.143 2.792 10.946 1.00 25.00 H new ATOM 149 N CYS A 11 -3.388 5.154 2.451 1.00 16.66 N ATOM 150 CA CYS A 11 -3.219 5.283 1.006 1.00 16.66 C ATOM 151 C CYS A 11 -2.703 6.655 0.593 1.00 16.66 C ATOM 152 O CYS A 11 -3.211 7.688 1.015 1.00 16.66 O ATOM 153 CB CYS A 11 -4.556 5.023 0.288 1.00 16.66 C ATOM 154 SG CYS A 11 -4.369 5.305 -1.518 1.00 16.66 S ATOM 0 H CYS A 11 -4.204 4.609 2.728 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.475 4.541 0.716 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.883 4.000 0.472 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.327 5.681 0.689 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.544 5.374 -2.070 1.00 16.66 H new ATOM 159 N ILE A 12 -1.694 6.631 -0.272 1.00 16.66 N ATOM 160 CA ILE A 12 -1.099 7.849 -0.797 1.00 16.66 C ATOM 161 C ILE A 12 -2.165 8.625 -1.554 1.00 16.66 C ATOM 162 O ILE A 12 -1.958 9.757 -1.992 1.00 16.66 O ATOM 163 CB ILE A 12 0.048 7.464 -1.740 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.529 6.907 -3.052 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.910 6.384 -1.075 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.600 6.357 -3.928 1.00 50.00 C ATOM 0 H ILE A 12 -1.271 5.773 -0.625 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.710 8.470 0.010 1.00 16.66 H new ATOM 0 HB ILE A 12 0.654 8.345 -1.951 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.250 6.119 -2.836 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.065 7.692 -3.585 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.726 6.108 -1.742 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.319 6.769 -0.141 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.298 5.506 -0.868 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.183 5.964 -4.855 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.305 7.156 -4.157 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.117 5.558 -3.396 1.00 50.00 H new ATOM 178 N CYS A 13 -3.303 7.969 -1.704 1.00 16.66 N ATOM 179 CA CYS A 13 -4.446 8.523 -2.411 1.00 16.66 C ATOM 180 C CYS A 13 -5.216 9.497 -1.521 1.00 16.66 C ATOM 181 O CYS A 13 -6.271 9.999 -1.909 1.00 16.66 O ATOM 182 CB CYS A 13 -5.358 7.368 -2.849 1.00 16.66 C ATOM 183 SG CYS A 13 -4.609 5.778 -2.321 1.00 16.66 S ATOM 0 H CYS A 13 -3.461 7.031 -1.336 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.099 9.075 -3.284 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.348 7.482 -2.407 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.488 7.381 -3.931 1.00 16.66 H new ATOM 0 HG CYS A 13 -5.505 5.056 -1.717 1.00 16.66 H new ATOM 188 N LYS A 14 -4.682 9.754 -0.329 1.00 16.66 N ATOM 189 CA LYS A 14 -5.320 10.670 0.615 1.00 16.66 C ATOM 190 C LYS A 14 -6.641 10.097 1.128 1.00 16.66 C ATOM 191 O LYS A 14 -7.657 10.791 1.151 1.00 16.66 O ATOM 192 CB LYS A 14 -5.578 12.025 -0.052 1.00 25.00 C ATOM 193 CG LYS A 14 -4.263 12.591 -0.589 1.00 25.00 C ATOM 194 CD LYS A 14 -4.542 13.866 -1.391 1.00 25.00 C ATOM 195 CE LYS A 14 -5.093 14.953 -0.463 1.00 25.00 C ATOM 196 NZ LYS A 14 -4.878 16.291 -1.085 1.00 25.00 N ATOM 0 H LYS A 14 -3.811 9.342 0.006 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.644 10.803 1.460 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.295 11.911 -0.865 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -6.017 12.717 0.666 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.585 12.809 0.236 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.769 11.853 -1.221 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -3.626 14.213 -1.869 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -5.258 13.657 -2.186 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -6.156 14.789 -0.284 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.596 14.906 0.506 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -5.252 17.030 -0.456 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -3.860 16.445 -1.234 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -5.372 16.332 -1.999 1.00 25.00 H new ATOM 210 N THR A 15 -6.622 8.830 1.541 1.00 25.00 N ATOM 211 CA THR A 15 -7.830 8.185 2.053 1.00 25.00 C ATOM 212 C THR A 15 -7.497 7.292 3.260 1.00 25.00 C ATOM 213 O THR A 15 -6.652 6.402 3.159 1.00 25.00 O ATOM 214 CB THR A 15 -8.463 7.339 0.939 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.513 7.161 -0.103 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.699 8.050 0.381 1.00 50.00 C ATOM 0 H THR A 15 -5.793 8.236 1.532 1.00 25.00 H new ATOM 0 HA THR A 15 -8.532 8.954 2.377 1.00 25.00 H new ATOM 0 HB THR A 15 -8.760 6.371 1.343 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.480 6.215 -0.357 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.142 7.443 -0.409 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.427 8.195 1.179 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.409 9.019 -0.025 1.00 50.00 H new ATOM 224 N PRO A 16 -8.143 7.502 4.388 1.00 50.00 N ATOM 225 CA PRO A 16 -7.904 6.683 5.621 1.00 50.00 C ATOM 226 C PRO A 16 -8.117 5.186 5.391 1.00 50.00 C ATOM 227 O PRO A 16 -8.773 4.782 4.432 1.00 50.00 O ATOM 228 CB PRO A 16 -8.916 7.223 6.638 1.00 50.00 C ATOM 229 CG PRO A 16 -9.322 8.569 6.137 1.00 50.00 C ATOM 230 CD PRO A 16 -9.160 8.543 4.619 1.00 50.00 C ATOM 0 HA PRO A 16 -6.870 6.770 5.955 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.778 6.561 6.721 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.472 7.294 7.631 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.354 8.789 6.412 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -8.702 9.349 6.579 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.099 8.301 4.121 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.836 9.510 4.235 1.00 50.00 H new ATOM 238 N TYR A 17 -7.551 4.370 6.282 1.00 25.00 N ATOM 239 CA TYR A 17 -7.677 2.923 6.171 1.00 25.00 C ATOM 240 C TYR A 17 -9.115 2.482 6.378 1.00 25.00 C ATOM 241 O TYR A 17 -9.800 2.955 7.284 1.00 25.00 O ATOM 242 CB TYR A 17 -6.814 2.231 7.229 1.00 25.00 C ATOM 243 CG TYR A 17 -6.660 0.765 6.882 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.741 -0.114 7.026 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.432 0.286 6.415 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.588 -1.467 6.706 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.280 -1.065 6.096 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.359 -1.943 6.242 1.00 50.00 C ATOM 249 OH TYR A 17 -6.210 -3.278 5.927 1.00 50.00 O ATOM 0 H TYR A 17 -7.005 4.688 7.083 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.348 2.645 5.170 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.835 2.707 7.282 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.273 2.336 8.212 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.692 0.253 7.384 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.598 0.963 6.301 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.421 -2.145 6.818 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.330 -1.432 5.737 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.509 -3.378 5.250 1.00 50.00 H new ATOM 259 N ASP A 18 -9.547 1.536 5.561 1.00 25.00 N ATOM 260 CA ASP A 18 -10.885 0.985 5.682 1.00 25.00 C ATOM 261 C ASP A 18 -10.831 -0.507 5.438 1.00 25.00 C ATOM 262 O ASP A 18 -10.312 -0.962 4.420 1.00 25.00 O ATOM 263 CB ASP A 18 -11.839 1.620 4.678 1.00 50.00 C ATOM 264 CG ASP A 18 -13.273 1.201 4.985 1.00 50.00 C ATOM 265 OD1 ASP A 18 -13.474 0.542 5.993 1.00 50.00 O ATOM 266 OD2 ASP A 18 -14.149 1.544 4.209 1.00 50.00 O ATOM 0 H ASP A 18 -8.990 1.134 4.807 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.253 1.196 6.686 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.752 2.706 4.718 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.571 1.316 3.666 1.00 50.00 H new ATOM 271 N GLU A 19 -11.370 -1.263 6.369 1.00 25.00 N ATOM 272 CA GLU A 19 -11.379 -2.702 6.235 1.00 25.00 C ATOM 273 C GLU A 19 -12.113 -3.091 4.963 1.00 25.00 C ATOM 274 O GLU A 19 -12.020 -4.227 4.496 1.00 25.00 O ATOM 275 CB GLU A 19 -12.061 -3.314 7.443 1.00 50.00 C ATOM 276 CG GLU A 19 -11.256 -2.986 8.701 1.00 50.00 C ATOM 277 CD GLU A 19 -11.870 -3.684 9.910 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.951 -4.232 9.767 1.00 50.00 O ATOM 279 OE2 GLU A 19 -11.250 -3.662 10.961 1.00 50.00 O ATOM 0 H GLU A 19 -11.805 -0.908 7.221 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.356 -3.073 6.177 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.076 -2.927 7.536 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -12.141 -4.394 7.321 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -10.221 -3.304 8.574 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.241 -1.908 8.862 1.00 50.00 H new ATOM 286 N SER A 20 -12.811 -2.120 4.387 1.00 50.00 N ATOM 287 CA SER A 20 -13.528 -2.343 3.139 1.00 50.00 C ATOM 288 C SER A 20 -12.503 -2.364 2.028 1.00 50.00 C ATOM 289 O SER A 20 -12.677 -2.999 0.989 1.00 50.00 O ATOM 290 CB SER A 20 -14.545 -1.228 2.895 1.00 50.00 C ATOM 291 OG SER A 20 -15.389 -1.105 4.032 1.00 50.00 O ATOM 0 H SER A 20 -12.895 -1.175 4.762 1.00 50.00 H new ATOM 0 HA SER A 20 -14.076 -3.285 3.180 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.031 -0.286 2.706 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.140 -1.450 2.009 1.00 50.00 H new ATOM 0 HG SER A 20 -15.378 -0.178 4.349 1.00 50.00 H new ATOM 297 N LYS A 21 -11.414 -1.661 2.301 1.00 16.66 N ATOM 298 CA LYS A 21 -10.297 -1.564 1.395 1.00 16.66 C ATOM 299 C LYS A 21 -9.213 -2.498 1.883 1.00 16.66 C ATOM 300 O LYS A 21 -9.130 -2.788 3.076 1.00 16.66 O ATOM 301 CB LYS A 21 -9.803 -0.122 1.375 1.00 16.66 C ATOM 302 CG LYS A 21 -9.524 0.278 -0.062 1.00 16.66 C ATOM 303 CD LYS A 21 -10.834 0.641 -0.771 1.00 25.00 C ATOM 304 CE LYS A 21 -10.533 1.082 -2.204 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.811 1.231 -2.955 1.00 50.00 N ATOM 0 H LYS A 21 -11.287 -1.139 3.168 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.584 -1.846 0.382 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.551 0.539 1.813 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -8.899 -0.024 1.977 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -8.841 1.127 -0.085 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.032 -0.541 -0.587 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.507 -0.217 -0.777 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.342 1.441 -0.232 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -9.989 2.027 -2.199 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -9.893 0.349 -2.695 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.608 1.531 -3.930 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -12.313 0.320 -2.970 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.406 1.946 -2.490 1.00 50.00 H new ATOM 319 N PHE A 22 -8.397 -2.984 0.971 1.00 16.66 N ATOM 320 CA PHE A 22 -7.337 -3.893 1.353 1.00 16.66 C ATOM 321 C PHE A 22 -5.997 -3.245 1.140 1.00 16.66 C ATOM 322 O PHE A 22 -5.835 -2.402 0.261 1.00 16.66 O ATOM 323 CB PHE A 22 -7.427 -5.155 0.564 1.00 16.66 C ATOM 324 CG PHE A 22 -7.241 -4.800 -0.864 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.337 -4.421 -1.629 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.966 -4.818 -1.410 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.159 -4.057 -2.956 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.775 -4.451 -2.730 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.873 -4.067 -3.516 1.00 16.66 C ATOM 0 H PHE A 22 -8.445 -2.769 -0.025 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.449 -4.133 2.410 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.664 -5.864 0.886 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.393 -5.635 0.717 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.325 -4.410 -1.192 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.123 -5.118 -0.805 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.009 -3.767 -3.556 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.782 -4.460 -3.155 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.728 -3.781 -4.547 1.00 16.66 H new ATOM 339 N TYR A 23 -5.054 -3.595 1.994 1.00 16.66 N ATOM 340 CA TYR A 23 -3.751 -2.973 1.934 1.00 16.66 C ATOM 341 C TYR A 23 -2.592 -3.913 1.764 1.00 16.66 C ATOM 342 O TYR A 23 -2.642 -5.117 2.014 1.00 16.66 O ATOM 343 CB TYR A 23 -3.538 -2.171 3.208 1.00 16.66 C ATOM 344 CG TYR A 23 -4.673 -1.198 3.296 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.970 -1.662 3.522 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.440 0.159 3.107 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.030 -0.767 3.567 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.497 1.058 3.144 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.800 0.597 3.375 1.00 50.00 C ATOM 350 OH TYR A 23 -7.855 1.487 3.406 1.00 50.00 O ATOM 0 H TYR A 23 -5.165 -4.296 2.726 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.763 -2.354 1.037 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.520 -2.826 4.079 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.581 -1.649 3.182 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.149 -2.718 3.662 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.435 0.514 2.931 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.032 -1.125 3.750 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.315 2.112 2.995 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.537 2.380 3.156 1.00 50.00 H new ATOM 360 N ILE A 24 -1.532 -3.250 1.392 1.00 16.66 N ATOM 361 CA ILE A 24 -0.215 -3.826 1.206 1.00 16.66 C ATOM 362 C ILE A 24 0.721 -2.839 1.868 1.00 16.66 C ATOM 363 O ILE A 24 0.734 -1.660 1.510 1.00 16.66 O ATOM 364 CB ILE A 24 0.153 -4.005 -0.279 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.009 -2.682 -1.049 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.713 -5.094 -0.923 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.331 -1.987 -0.703 1.00 16.66 C ATOM 0 H ILE A 24 -1.556 -2.249 1.200 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.160 -4.827 1.633 1.00 16.66 H new ATOM 0 HB ILE A 24 1.198 -4.310 -0.329 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.824 -2.019 -0.814 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.031 -2.877 -2.121 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.438 -5.205 -1.972 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.554 -6.039 -0.404 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.764 -4.813 -0.852 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.411 -1.057 -1.265 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.164 -2.640 -0.962 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.359 -1.769 0.365 1.00 16.66 H new ATOM 379 N GLY A 25 1.423 -3.272 2.890 1.00 16.66 N ATOM 380 CA GLY A 25 2.251 -2.348 3.637 1.00 16.66 C ATOM 381 C GLY A 25 3.676 -2.194 3.133 1.00 16.66 C ATOM 382 O GLY A 25 4.420 -3.162 2.980 1.00 16.66 O ATOM 0 H GLY A 25 1.440 -4.237 3.220 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.773 -1.369 3.627 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.285 -2.676 4.676 1.00 16.66 H new ATOM 386 N CYS A 26 4.054 -0.931 2.964 1.00 16.66 N ATOM 387 CA CYS A 26 5.391 -0.556 2.580 1.00 16.66 C ATOM 388 C CYS A 26 6.348 -1.328 3.490 1.00 16.66 C ATOM 389 O CYS A 26 6.461 -1.018 4.676 1.00 16.66 O ATOM 390 CB CYS A 26 5.496 0.960 2.850 1.00 16.66 C ATOM 391 SG CYS A 26 6.445 1.878 1.560 1.00 16.66 S ATOM 0 H CYS A 26 3.426 -0.138 3.094 1.00 16.66 H new ATOM 0 HA CYS A 26 5.627 -0.774 1.538 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.492 1.379 2.917 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.972 1.116 3.818 1.00 16.66 H new ATOM 0 HG CYS A 26 7.707 1.581 1.656 1.00 16.66 H new ATOM 396 N ASP A 27 7.021 -2.335 2.951 1.00 16.66 N ATOM 397 CA ASP A 27 7.935 -3.126 3.762 1.00 16.66 C ATOM 398 C ASP A 27 9.120 -2.270 4.112 1.00 16.66 C ATOM 399 O ASP A 27 9.868 -2.544 5.050 1.00 16.66 O ATOM 400 CB ASP A 27 8.401 -4.367 3.000 1.00 25.00 C ATOM 401 CG ASP A 27 9.165 -5.297 3.938 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.208 -5.006 5.123 1.00 25.00 O ATOM 403 OD2 ASP A 27 9.695 -6.286 3.459 1.00 25.00 O ATOM 0 H ASP A 27 6.954 -2.620 1.974 1.00 16.66 H new ATOM 0 HA ASP A 27 7.424 -3.457 4.666 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.542 -4.888 2.577 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.038 -4.074 2.166 1.00 25.00 H new ATOM 408 N ARG A 28 9.280 -1.231 3.317 1.00 16.66 N ATOM 409 CA ARG A 28 10.372 -0.308 3.484 1.00 16.66 C ATOM 410 C ARG A 28 9.880 1.071 3.919 1.00 16.66 C ATOM 411 O ARG A 28 10.642 1.826 4.526 1.00 16.66 O ATOM 412 CB ARG A 28 11.118 -0.207 2.156 1.00 16.66 C ATOM 413 CG ARG A 28 12.201 0.856 2.256 1.00 16.66 C ATOM 414 CD ARG A 28 12.878 1.021 0.899 1.00 50.00 C ATOM 415 NE ARG A 28 14.029 1.909 1.011 1.00 50.00 N ATOM 416 CZ ARG A 28 15.198 1.466 1.464 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.330 0.216 1.814 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.213 2.282 1.557 1.00 50.00 N ATOM 0 H ARG A 28 8.656 -1.008 2.541 1.00 16.66 H new ATOM 0 HA ARG A 28 11.034 -0.675 4.268 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.562 -1.170 1.903 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.422 0.043 1.355 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.767 1.803 2.576 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.936 0.572 3.009 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.196 0.048 0.523 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.168 1.425 0.178 1.00 50.00 H new ATOM 0 HE ARG A 28 13.936 2.887 0.737 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.537 -0.421 1.740 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.227 -0.124 2.162 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.109 3.259 1.282 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.110 1.943 1.904 1.00 50.00 H new ATOM 432 N CYS A 29 8.628 1.427 3.600 1.00 16.66 N ATOM 433 CA CYS A 29 8.132 2.743 3.968 1.00 16.66 C ATOM 434 C CYS A 29 7.052 2.672 5.046 1.00 16.66 C ATOM 435 O CYS A 29 6.328 3.642 5.267 1.00 16.66 O ATOM 436 CB CYS A 29 7.588 3.445 2.728 1.00 16.66 C ATOM 437 SG CYS A 29 6.982 2.212 1.465 1.00 16.66 S ATOM 0 H CYS A 29 7.963 0.835 3.102 1.00 16.66 H new ATOM 0 HA CYS A 29 8.965 3.310 4.384 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.772 4.110 3.012 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.367 4.067 2.288 1.00 16.66 H new ATOM 0 HG CYS A 29 6.405 2.842 0.485 1.00 16.66 H new ATOM 442 N GLN A 30 6.954 1.525 5.711 1.00 16.66 N ATOM 443 CA GLN A 30 5.965 1.335 6.770 1.00 16.66 C ATOM 444 C GLN A 30 4.699 2.151 6.519 1.00 16.66 C ATOM 445 O GLN A 30 4.276 2.934 7.371 1.00 16.66 O ATOM 446 CB GLN A 30 6.569 1.743 8.109 1.00 16.66 C ATOM 447 CG GLN A 30 7.107 3.178 8.045 1.00 16.66 C ATOM 448 CD GLN A 30 8.500 3.193 7.421 1.00 16.66 C ATOM 449 OE1 GLN A 30 8.809 4.069 6.613 1.00 16.66 O ATOM 450 NE2 GLN A 30 9.364 2.272 7.751 1.00 16.66 N ATOM 0 H GLN A 30 7.546 0.713 5.537 1.00 16.66 H new ATOM 0 HA GLN A 30 5.689 0.281 6.782 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.815 1.666 8.892 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.375 1.058 8.374 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.432 3.801 7.459 1.00 16.66 H new ATOM 0 HG3 GLN A 30 7.145 3.605 9.047 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.106 1.547 8.421 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.297 2.277 7.339 1.00 16.66 H new ATOM 459 N ASN A 31 4.105 1.973 5.346 1.00 16.66 N ATOM 460 CA ASN A 31 2.900 2.702 4.986 1.00 16.66 C ATOM 461 C ASN A 31 1.857 1.747 4.414 1.00 16.66 C ATOM 462 O ASN A 31 2.168 0.590 4.153 1.00 16.66 O ATOM 463 CB ASN A 31 3.267 3.760 3.974 1.00 16.66 C ATOM 464 CG ASN A 31 3.409 5.124 4.646 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.454 5.625 5.240 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.549 5.755 4.586 1.00 50.00 N ATOM 0 H ASN A 31 4.440 1.329 4.629 1.00 16.66 H new ATOM 0 HA ASN A 31 2.470 3.174 5.869 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.203 3.492 3.483 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.503 3.809 3.198 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.651 6.667 5.032 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.338 5.337 4.093 1.00 50.00 H new ATOM 473 N TRP A 32 0.606 2.203 4.280 1.00 16.66 N ATOM 474 CA TRP A 32 -0.458 1.309 3.809 1.00 16.66 C ATOM 475 C TRP A 32 -1.444 1.990 2.857 1.00 16.66 C ATOM 476 O TRP A 32 -1.969 3.062 3.145 1.00 16.66 O ATOM 477 CB TRP A 32 -1.164 0.818 5.068 1.00 16.66 C ATOM 478 CG TRP A 32 -0.280 1.233 6.166 1.00 16.66 C ATOM 479 CD1 TRP A 32 -0.299 2.401 6.839 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.853 0.521 6.610 1.00 16.66 C ATOM 481 NE1 TRP A 32 0.763 2.412 7.721 1.00 16.66 N ATOM 482 CE2 TRP A 32 1.509 1.263 7.603 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.352 -0.713 6.240 1.00 16.66 C ATOM 484 CZ2 TRP A 32 2.649 0.784 8.205 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.493 -1.199 6.827 1.00 16.66 C ATOM 486 CH2 TRP A 32 3.144 -0.453 7.806 1.00 16.66 C ATOM 0 H TRP A 32 0.311 3.158 4.484 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.032 0.493 3.225 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.155 1.261 5.166 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.298 -0.264 5.053 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -1.022 3.193 6.710 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.967 3.170 8.372 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.843 -1.296 5.487 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 3.150 1.357 8.972 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.886 -2.160 6.530 1.00 16.66 H new ATOM 0 HH2 TRP A 32 4.044 -0.840 8.261 1.00 16.66 H new ATOM 497 N TYR A 33 -1.683 1.351 1.713 1.00 16.66 N ATOM 498 CA TYR A 33 -2.615 1.890 0.712 1.00 16.66 C ATOM 499 C TYR A 33 -3.443 0.785 0.055 1.00 16.66 C ATOM 500 O TYR A 33 -3.009 -0.365 -0.001 1.00 16.66 O ATOM 501 CB TYR A 33 -1.814 2.574 -0.400 1.00 16.66 C ATOM 502 CG TYR A 33 -0.386 2.725 0.043 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.481 1.638 -0.075 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.071 3.930 0.582 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.803 1.753 0.341 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.391 4.047 1.003 1.00 16.66 C ATOM 507 CZ TYR A 33 2.261 2.963 0.884 1.00 50.00 C ATOM 508 OH TYR A 33 3.561 3.088 1.320 1.00 50.00 O ATOM 0 H TYR A 33 -1.250 0.465 1.453 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.280 2.585 1.225 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.863 1.985 -1.316 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.243 3.550 -0.626 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.125 0.707 -0.490 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.601 4.771 0.672 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.475 0.913 0.246 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.743 4.978 1.422 1.00 16.66 H new ATOM 0 HH TYR A 33 3.954 3.904 0.946 1.00 50.00 H new ATOM 518 N HIS A 34 -4.598 1.148 -0.518 1.00 16.66 N ATOM 519 CA HIS A 34 -5.376 0.179 -1.251 1.00 16.66 C ATOM 520 C HIS A 34 -4.518 -0.235 -2.433 1.00 16.66 C ATOM 521 O HIS A 34 -3.901 0.613 -3.078 1.00 16.66 O ATOM 522 CB HIS A 34 -6.686 0.803 -1.757 1.00 16.66 C ATOM 523 CG HIS A 34 -6.993 2.037 -0.956 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.845 2.311 0.376 1.00 16.66 N flip ATOM 525 CD2 HIS A 34 -7.555 3.173 -1.514 1.00 16.66 C flip ATOM 526 CE1 HIS A 34 -7.310 3.590 0.651 1.00 16.66 C flip ATOM 527 NE2 HIS A 34 -7.729 4.066 -0.522 1.00 16.66 N flip ATOM 0 H HIS A 34 -4.996 2.087 -0.483 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.641 -0.669 -0.619 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.597 1.055 -2.814 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.502 0.086 -1.668 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.451 1.670 1.065 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -7.807 3.316 -2.554 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.328 4.091 1.608 1.00 16.66 H new ATOM 536 N GLY A 35 -4.436 -1.515 -2.707 1.00 16.66 N ATOM 537 CA GLY A 35 -3.596 -1.959 -3.806 1.00 16.66 C ATOM 538 C GLY A 35 -3.749 -1.062 -5.023 1.00 16.66 C ATOM 539 O GLY A 35 -2.766 -0.670 -5.646 1.00 16.66 O ATOM 0 H GLY A 35 -4.925 -2.255 -2.202 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -2.553 -1.967 -3.488 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.856 -2.983 -4.073 1.00 16.66 H new ATOM 543 N ARG A 36 -4.978 -0.729 -5.354 1.00 16.66 N ATOM 544 CA ARG A 36 -5.227 0.133 -6.494 1.00 16.66 C ATOM 545 C ARG A 36 -4.724 1.520 -6.187 1.00 16.66 C ATOM 546 O ARG A 36 -4.320 2.271 -7.076 1.00 16.66 O ATOM 547 CB ARG A 36 -6.722 0.199 -6.785 1.00 16.66 C ATOM 548 CG ARG A 36 -7.347 -1.187 -6.615 1.00 16.66 C ATOM 549 CD ARG A 36 -8.776 -1.020 -6.116 1.00 50.00 C ATOM 550 NE ARG A 36 -9.486 -2.294 -6.159 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.640 -2.459 -5.519 1.00 50.00 C ATOM 552 NH1 ARG A 36 -11.152 -1.475 -4.831 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.260 -3.606 -5.580 1.00 50.00 N ATOM 0 H ARG A 36 -5.814 -1.037 -4.857 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.709 -0.270 -7.364 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.202 0.909 -6.111 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -6.888 0.561 -7.800 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.338 -1.724 -7.563 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -6.766 -1.779 -5.908 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -8.768 -0.636 -5.096 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -9.298 -0.286 -6.729 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.091 -3.071 -6.689 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -10.667 -0.579 -4.784 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -12.037 -1.602 -4.340 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -10.859 -4.374 -6.118 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -12.145 -3.734 -5.090 1.00 50.00 H new ATOM 567 N CYS A 37 -4.763 1.852 -4.914 1.00 16.66 N ATOM 568 CA CYS A 37 -4.321 3.146 -4.468 1.00 16.66 C ATOM 569 C CYS A 37 -2.931 3.425 -5.011 1.00 16.66 C ATOM 570 O CYS A 37 -2.539 4.578 -5.194 1.00 16.66 O ATOM 571 CB CYS A 37 -4.313 3.176 -2.946 1.00 16.66 C ATOM 572 SG CYS A 37 -4.470 4.901 -2.344 1.00 16.66 S ATOM 0 H CYS A 37 -5.098 1.238 -4.172 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.000 3.916 -4.835 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.134 2.572 -2.559 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.389 2.735 -2.571 1.00 16.66 H new ATOM 0 HG CYS A 37 -3.531 5.146 -1.479 1.00 16.66 H new ATOM 577 N VAL A 38 -2.195 2.350 -5.265 1.00 16.66 N ATOM 578 CA VAL A 38 -0.842 2.463 -5.791 1.00 16.66 C ATOM 579 C VAL A 38 -0.739 1.793 -7.155 1.00 16.66 C ATOM 580 O VAL A 38 0.355 1.525 -7.650 1.00 16.66 O ATOM 581 CB VAL A 38 0.139 1.857 -4.786 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.291 2.299 -3.399 1.00 16.66 C ATOM 583 CG2 VAL A 38 0.113 0.331 -4.826 1.00 16.66 C ATOM 0 H VAL A 38 -2.512 1.392 -5.115 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.589 3.514 -5.932 1.00 16.66 H new ATOM 0 HB VAL A 38 1.147 2.191 -5.033 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.390 1.882 -2.657 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.269 3.387 -3.341 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.303 1.945 -3.202 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.822 -0.064 -4.099 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -0.889 -0.022 -4.584 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.387 -0.012 -5.824 1.00 16.66 H new ATOM 593 N GLY A 39 -1.897 1.549 -7.769 1.00 16.66 N ATOM 594 CA GLY A 39 -1.937 0.936 -9.094 1.00 16.66 C ATOM 595 C GLY A 39 -1.473 -0.504 -9.062 1.00 16.66 C ATOM 596 O GLY A 39 -0.639 -0.912 -9.870 1.00 16.66 O ATOM 0 H GLY A 39 -2.812 1.765 -7.373 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -2.953 0.982 -9.485 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.307 1.506 -9.777 1.00 16.66 H new ATOM 600 N ILE A 40 -1.993 -1.267 -8.116 1.00 16.66 N ATOM 601 CA ILE A 40 -1.596 -2.659 -7.981 1.00 16.66 C ATOM 602 C ILE A 40 -2.774 -3.592 -8.250 1.00 16.66 C ATOM 603 O ILE A 40 -3.927 -3.159 -8.288 1.00 16.66 O ATOM 604 CB ILE A 40 -1.047 -2.874 -6.561 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.355 -3.509 -6.626 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.012 -3.752 -5.756 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.642 -4.285 -5.342 1.00 16.66 C ATOM 0 H ILE A 40 -2.684 -0.951 -7.436 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.824 -2.891 -8.715 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.960 -1.911 -6.059 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.421 -4.176 -7.485 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.108 -2.733 -6.767 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.617 -3.900 -4.751 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.984 -3.263 -5.695 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.122 -4.718 -6.249 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.636 -4.729 -5.400 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.596 -3.607 -4.489 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.101 -5.073 -5.219 1.00 16.66 H new ATOM 619 N LEU A 41 -2.477 -4.877 -8.419 1.00 16.66 N ATOM 620 CA LEU A 41 -3.519 -5.863 -8.662 1.00 16.66 C ATOM 621 C LEU A 41 -4.468 -5.935 -7.476 1.00 16.66 C ATOM 622 O LEU A 41 -4.180 -5.421 -6.394 1.00 16.66 O ATOM 623 CB LEU A 41 -2.941 -7.249 -8.962 1.00 25.00 C ATOM 624 CG LEU A 41 -2.443 -7.321 -10.415 1.00 25.00 C ATOM 625 CD1 LEU A 41 -3.634 -7.419 -11.378 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.620 -6.072 -10.748 1.00 50.00 C ATOM 0 H LEU A 41 -1.530 -5.256 -8.392 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.071 -5.540 -9.545 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.119 -7.463 -8.279 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.702 -8.011 -8.794 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.818 -8.207 -10.526 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -3.269 -7.469 -12.404 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -4.211 -8.316 -11.153 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -4.269 -6.541 -11.262 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.271 -6.131 -11.779 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.240 -5.184 -10.625 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -0.763 -6.012 -10.077 1.00 50.00 H new ATOM 638 N GLN A 42 -5.611 -6.549 -7.710 1.00 16.66 N ATOM 639 CA GLN A 42 -6.643 -6.671 -6.690 1.00 16.66 C ATOM 640 C GLN A 42 -6.302 -7.774 -5.703 1.00 16.66 C ATOM 641 O GLN A 42 -6.227 -7.545 -4.496 1.00 16.66 O ATOM 642 CB GLN A 42 -7.973 -6.967 -7.397 1.00 16.66 C ATOM 643 CG GLN A 42 -8.938 -7.732 -6.479 1.00 16.66 C ATOM 644 CD GLN A 42 -9.874 -8.584 -7.326 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.384 -9.253 -8.336 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -11.075 -8.644 -7.064 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.853 -6.976 -8.604 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.717 -5.743 -6.122 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.434 -6.032 -7.714 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.786 -7.551 -8.298 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.378 -8.363 -5.790 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.514 -7.032 -5.874 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.452 -8.120 -6.274 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.694 -9.218 -7.636 1.00 25.00 H new ATOM 655 N SER A 43 -6.092 -8.969 -6.229 1.00 16.66 N ATOM 656 CA SER A 43 -5.752 -10.102 -5.393 1.00 16.66 C ATOM 657 C SER A 43 -4.353 -9.909 -4.831 1.00 16.66 C ATOM 658 O SER A 43 -3.952 -10.581 -3.882 1.00 16.66 O ATOM 659 CB SER A 43 -5.828 -11.394 -6.208 1.00 50.00 C ATOM 660 OG SER A 43 -7.106 -11.482 -6.826 1.00 50.00 O ATOM 0 H SER A 43 -6.151 -9.177 -7.226 1.00 16.66 H new ATOM 0 HA SER A 43 -6.461 -10.174 -4.568 1.00 16.66 H new ATOM 0 HB2 SER A 43 -5.043 -11.408 -6.964 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.663 -12.256 -5.562 1.00 50.00 H new ATOM 0 HG SER A 43 -7.159 -12.308 -7.351 1.00 50.00 H new ATOM 666 N GLU A 44 -3.613 -8.986 -5.441 1.00 16.66 N ATOM 667 CA GLU A 44 -2.251 -8.708 -5.016 1.00 16.66 C ATOM 668 C GLU A 44 -2.165 -8.527 -3.516 1.00 16.66 C ATOM 669 O GLU A 44 -1.100 -8.631 -2.936 1.00 16.66 O ATOM 670 CB GLU A 44 -1.687 -7.477 -5.725 1.00 16.66 C ATOM 671 CG GLU A 44 -0.404 -7.883 -6.471 1.00 16.66 C ATOM 672 CD GLU A 44 0.141 -6.719 -7.282 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.641 -5.862 -7.638 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.335 -6.703 -7.533 1.00 50.00 O ATOM 0 H GLU A 44 -3.935 -8.422 -6.227 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.648 -9.573 -5.293 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.420 -7.075 -6.425 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.471 -6.690 -5.002 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.348 -8.217 -5.756 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.613 -8.725 -7.131 1.00 16.66 H new ATOM 681 N ALA A 45 -3.275 -8.234 -2.888 1.00 16.66 N ATOM 682 CA ALA A 45 -3.262 -8.029 -1.456 1.00 16.66 C ATOM 683 C ALA A 45 -2.704 -9.252 -0.713 1.00 16.66 C ATOM 684 O ALA A 45 -1.823 -9.115 0.136 1.00 16.66 O ATOM 685 CB ALA A 45 -4.681 -7.735 -0.985 1.00 25.00 C ATOM 0 H ALA A 45 -4.187 -8.132 -3.333 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.609 -7.185 -1.233 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.681 -7.579 0.094 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.051 -6.838 -1.482 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.328 -8.578 -1.230 1.00 25.00 H new ATOM 691 N GLU A 46 -3.243 -10.437 -0.999 1.00 16.66 N ATOM 692 CA GLU A 46 -2.800 -11.655 -0.305 1.00 16.66 C ATOM 693 C GLU A 46 -1.640 -12.395 -0.978 1.00 16.66 C ATOM 694 O GLU A 46 -0.705 -12.835 -0.309 1.00 16.66 O ATOM 695 CB GLU A 46 -3.983 -12.614 -0.148 1.00 25.00 C ATOM 696 CG GLU A 46 -5.076 -11.951 0.696 1.00 25.00 C ATOM 697 CD GLU A 46 -4.565 -11.690 2.111 1.00 25.00 C ATOM 698 OE1 GLU A 46 -3.576 -12.298 2.486 1.00 50.00 O ATOM 699 OE2 GLU A 46 -5.173 -10.887 2.799 1.00 50.00 O ATOM 0 H GLU A 46 -3.975 -10.583 -1.694 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.422 -11.319 0.661 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.379 -12.882 -1.128 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.654 -13.538 0.327 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.383 -11.013 0.234 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.957 -12.592 0.732 1.00 25.00 H new ATOM 706 N LEU A 47 -1.741 -12.583 -2.277 1.00 16.66 N ATOM 707 CA LEU A 47 -0.741 -13.339 -3.036 1.00 16.66 C ATOM 708 C LEU A 47 0.683 -12.814 -2.896 1.00 16.66 C ATOM 709 O LEU A 47 1.554 -13.170 -3.690 1.00 16.66 O ATOM 710 CB LEU A 47 -1.140 -13.347 -4.503 1.00 16.66 C ATOM 711 CG LEU A 47 -1.419 -11.903 -4.932 1.00 16.66 C ATOM 712 CD1 LEU A 47 -0.130 -11.236 -5.447 1.00 16.66 C ATOM 713 CD2 LEU A 47 -2.506 -11.894 -6.014 1.00 16.66 C ATOM 0 H LEU A 47 -2.510 -12.223 -2.843 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.729 -14.346 -2.618 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.344 -13.777 -5.111 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -2.025 -13.966 -4.653 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.770 -11.333 -4.072 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -0.346 -10.211 -5.748 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.619 -11.232 -4.655 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.251 -11.793 -6.303 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.706 -10.867 -6.320 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.167 -12.470 -6.875 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -3.419 -12.338 -5.617 1.00 16.66 H new ATOM 725 N ILE A 48 0.931 -11.989 -1.898 1.00 16.66 N ATOM 726 CA ILE A 48 2.272 -11.455 -1.690 1.00 16.66 C ATOM 727 C ILE A 48 2.654 -11.542 -0.227 1.00 16.66 C ATOM 728 O ILE A 48 1.836 -11.868 0.633 1.00 16.66 O ATOM 729 CB ILE A 48 2.351 -9.994 -2.139 1.00 25.00 C ATOM 730 CG1 ILE A 48 0.960 -9.376 -2.076 1.00 25.00 C ATOM 731 CG2 ILE A 48 2.868 -9.902 -3.574 1.00 25.00 C ATOM 732 CD1 ILE A 48 0.930 -8.287 -1.024 1.00 25.00 C ATOM 0 H ILE A 48 0.234 -11.674 -1.223 1.00 16.66 H new ATOM 0 HA ILE A 48 2.964 -12.051 -2.285 1.00 16.66 H new ATOM 0 HB ILE A 48 3.035 -9.460 -1.479 1.00 25.00 H new ATOM 0 HG12 ILE A 48 0.691 -8.963 -3.048 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.222 -10.143 -1.840 1.00 25.00 H new ATOM 0 HG21 ILE A 48 2.918 -8.856 -3.876 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.863 -10.344 -3.631 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.193 -10.440 -4.239 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -0.067 -7.848 -0.983 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.179 -8.713 -0.052 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.656 -7.515 -1.279 1.00 25.00 H new ATOM 744 N ASP A 49 3.911 -11.246 0.035 1.00 25.00 N ATOM 745 CA ASP A 49 4.436 -11.283 1.384 1.00 25.00 C ATOM 746 C ASP A 49 5.856 -10.736 1.378 1.00 25.00 C ATOM 747 O ASP A 49 6.736 -11.209 2.097 1.00 25.00 O ATOM 748 CB ASP A 49 4.402 -12.719 1.886 1.00 25.00 C ATOM 749 CG ASP A 49 5.027 -12.812 3.274 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.278 -11.771 3.860 1.00 50.00 O ATOM 751 OD2 ASP A 49 5.243 -13.921 3.731 1.00 50.00 O ATOM 0 H ASP A 49 4.592 -10.975 -0.675 1.00 25.00 H new ATOM 0 HA ASP A 49 3.832 -10.668 2.051 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.372 -13.075 1.919 1.00 25.00 H new ATOM 0 HB3 ASP A 49 4.941 -13.366 1.194 1.00 25.00 H new ATOM 756 N GLU A 50 6.047 -9.724 0.541 1.00 16.66 N ATOM 757 CA GLU A 50 7.322 -9.062 0.383 1.00 16.66 C ATOM 758 C GLU A 50 7.073 -7.796 -0.414 1.00 16.66 C ATOM 759 O GLU A 50 7.980 -7.225 -1.019 1.00 16.66 O ATOM 760 CB GLU A 50 8.311 -9.974 -0.354 1.00 50.00 C ATOM 761 CG GLU A 50 7.857 -10.166 -1.804 1.00 50.00 C ATOM 762 CD GLU A 50 8.708 -11.236 -2.477 1.00 50.00 C ATOM 763 OE1 GLU A 50 9.884 -10.987 -2.686 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.172 -12.291 -2.774 1.00 50.00 O ATOM 0 H GLU A 50 5.309 -9.341 -0.050 1.00 16.66 H new ATOM 0 HA GLU A 50 7.757 -8.826 1.354 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.309 -9.537 -0.331 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.373 -10.939 0.148 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.806 -10.455 -1.830 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.942 -9.226 -2.348 1.00 50.00 H new ATOM 771 N TYR A 51 5.808 -7.375 -0.404 1.00 16.66 N ATOM 772 CA TYR A 51 5.394 -6.187 -1.118 1.00 16.66 C ATOM 773 C TYR A 51 6.010 -4.962 -0.504 1.00 16.66 C ATOM 774 O TYR A 51 6.227 -4.885 0.704 1.00 16.66 O ATOM 775 CB TYR A 51 3.874 -6.028 -1.090 1.00 16.66 C ATOM 776 CG TYR A 51 3.525 -4.582 -1.390 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.615 -3.614 -0.376 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.130 -4.206 -2.679 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.309 -2.275 -0.653 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.822 -2.867 -2.954 1.00 16.66 C ATOM 781 CZ TYR A 51 2.910 -1.904 -1.945 1.00 16.66 C ATOM 782 OH TYR A 51 2.592 -0.591 -2.223 1.00 16.66 O ATOM 0 H TYR A 51 5.056 -7.848 0.096 1.00 16.66 H new ATOM 0 HA TYR A 51 5.728 -6.297 -2.150 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.413 -6.687 -1.825 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.483 -6.315 -0.114 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.921 -3.902 0.619 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.063 -4.948 -3.461 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.380 -1.531 0.126 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.516 -2.578 -3.949 1.00 16.66 H new ATOM 0 HH TYR A 51 2.292 -0.146 -1.403 1.00 16.66 H new ATOM 792 N VAL A 52 6.252 -3.996 -1.355 1.00 16.66 N ATOM 793 CA VAL A 52 6.807 -2.737 -0.920 1.00 16.66 C ATOM 794 C VAL A 52 5.978 -1.607 -1.471 1.00 16.66 C ATOM 795 O VAL A 52 5.338 -1.735 -2.513 1.00 16.66 O ATOM 796 CB VAL A 52 8.254 -2.586 -1.350 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.830 -1.349 -0.646 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.023 -3.855 -0.947 1.00 50.00 C ATOM 0 H VAL A 52 6.073 -4.057 -2.357 1.00 16.66 H new ATOM 0 HA VAL A 52 6.786 -2.711 0.169 1.00 16.66 H new ATOM 0 HB VAL A 52 8.338 -2.458 -2.429 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.872 -1.216 -0.938 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.258 -0.467 -0.934 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.770 -1.484 0.434 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.066 -3.760 -1.250 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.970 -3.985 0.134 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.579 -4.721 -1.439 1.00 50.00 H new ATOM 808 N CYS A 53 5.983 -0.510 -0.755 1.00 16.66 N ATOM 809 CA CYS A 53 5.237 0.628 -1.129 1.00 16.66 C ATOM 810 C CYS A 53 5.949 1.377 -2.203 1.00 16.66 C ATOM 811 O CYS A 53 7.144 1.189 -2.430 1.00 16.66 O ATOM 812 CB CYS A 53 5.036 1.518 0.078 1.00 16.66 C ATOM 813 SG CYS A 53 6.651 1.867 0.930 1.00 16.66 S ATOM 0 H CYS A 53 6.515 -0.398 0.108 1.00 16.66 H new ATOM 0 HA CYS A 53 4.266 0.312 -1.509 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.574 2.456 -0.231 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.349 1.039 0.776 1.00 16.66 H new ATOM 0 HG CYS A 53 7.525 0.966 0.590 1.00 16.66 H new ATOM 818 N PRO A 54 5.245 2.209 -2.866 1.00 16.66 N ATOM 819 CA PRO A 54 5.812 3.007 -3.953 1.00 16.66 C ATOM 820 C PRO A 54 6.547 4.220 -3.407 1.00 16.66 C ATOM 821 O PRO A 54 7.514 4.698 -4.001 1.00 16.66 O ATOM 822 CB PRO A 54 4.565 3.356 -4.716 1.00 16.66 C ATOM 823 CG PRO A 54 3.564 3.621 -3.664 1.00 16.66 C ATOM 824 CD PRO A 54 3.805 2.509 -2.663 1.00 16.66 C ATOM 0 HA PRO A 54 6.565 2.509 -4.564 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.717 4.229 -5.351 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.253 2.539 -5.367 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.704 4.604 -3.214 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.549 3.593 -4.059 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.596 2.828 -1.642 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.177 1.641 -2.860 1.00 16.66 H new ATOM 832 N GLN A 55 6.107 4.679 -2.241 1.00 16.66 N ATOM 833 CA GLN A 55 6.759 5.799 -1.586 1.00 16.66 C ATOM 834 C GLN A 55 8.136 5.343 -1.144 1.00 16.66 C ATOM 835 O GLN A 55 9.108 6.098 -1.187 1.00 16.66 O ATOM 836 CB GLN A 55 5.953 6.256 -0.370 1.00 16.66 C ATOM 837 CG GLN A 55 4.547 6.660 -0.810 1.00 16.66 C ATOM 838 CD GLN A 55 4.619 7.810 -1.810 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.326 8.791 -1.579 1.00 50.00 O ATOM 840 NE2 GLN A 55 3.926 7.747 -2.913 1.00 50.00 N ATOM 0 H GLN A 55 5.308 4.295 -1.736 1.00 16.66 H new ATOM 0 HA GLN A 55 6.833 6.639 -2.277 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.898 5.453 0.365 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.450 7.097 0.113 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.040 5.807 -1.261 1.00 16.66 H new ATOM 0 HG3 GLN A 55 3.958 6.959 0.057 1.00 16.66 H new ATOM 0 HE21 GLN A 55 3.341 6.933 -3.102 1.00 50.00 H new ATOM 0 HE22 GLN A 55 3.969 8.512 -3.587 1.00 50.00 H new ATOM 849 N CYS A 56 8.203 4.078 -0.736 1.00 16.66 N ATOM 850 CA CYS A 56 9.456 3.488 -0.301 1.00 16.66 C ATOM 851 C CYS A 56 10.298 3.124 -1.518 1.00 16.66 C ATOM 852 O CYS A 56 11.502 3.374 -1.556 1.00 16.66 O ATOM 853 CB CYS A 56 9.203 2.218 0.522 1.00 16.66 C ATOM 854 SG CYS A 56 7.410 2.030 0.919 1.00 16.66 S ATOM 0 H CYS A 56 7.403 3.447 -0.699 1.00 16.66 H new ATOM 0 HA CYS A 56 9.980 4.216 0.318 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.549 1.346 -0.033 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.781 2.258 1.445 1.00 16.66 H new ATOM 0 HG CYS A 56 7.199 0.852 1.426 1.00 16.66 H new