USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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 36 CYS SG : rot -37:sc= -0.0659 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.449 K(o=0.25,f=-1.1) USER MOD Set 1.3: A 55 CYS SG : rot 95:sc= 0.321 USER MOD Set 1.4: A 58 CYS SG : rot 60:sc= 0.444 USER MOD Set 2.1: A 17 CYS SG : rot 176:sc= -1.77! USER MOD Set 2.2: A 20 CYS SG : rot -54:sc= -1.93 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -3.12! X(o=-9.3!,f=-8.9) USER MOD Set 2.4: A 44 CYS SG : rot 110:sc= -2.49 USER MOD Single : A 16 ASN : amide:sc= -1.35 K(o=-1.3,f=-9.5!) USER MOD Single : A 25 HIS : no HD1:sc=-0.00434 X(o=-0.0043,f=0) USER MOD Single : A 26 THR OG1 : rot -34:sc= 0.055 USER MOD Single : A 27 SER OG : rot -170:sc= -1.42 USER MOD Single : A 32 HIS : no HD1:sc= -0.569 K(o=-0.57,f=-0.041) USER MOD Single : A 43 THR OG1 : rot 180:sc=-0.00507 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 151:sc= -0.147 (180deg=-1.69) USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0267) USER MOD Single : A 53 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.229 -1.593 6.306 1.00 0.00 N ATOM 94 CA ASN A 16 -7.562 -0.326 5.668 1.00 0.00 C ATOM 95 C ASN A 16 -6.279 0.347 5.201 1.00 0.00 C ATOM 96 O ASN A 16 -5.259 0.312 5.893 1.00 0.00 O ATOM 97 CB ASN A 16 -8.334 0.579 6.644 1.00 0.00 C ATOM 98 CG ASN A 16 -8.806 1.898 6.031 1.00 0.00 C ATOM 99 OD1 ASN A 16 -8.132 2.497 5.195 1.00 0.00 O ATOM 100 ND2 ASN A 16 -9.980 2.351 6.442 1.00 0.00 N ATOM 0 HA ASN A 16 -8.204 -0.507 4.806 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.200 0.035 7.020 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.698 0.796 7.502 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.351 3.222 6.063 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.513 1.829 7.137 1.00 0.00 H new ATOM 107 N CYS A 17 -6.337 0.931 4.016 1.00 0.00 N ATOM 108 CA CYS A 17 -5.198 1.623 3.426 1.00 0.00 C ATOM 109 C CYS A 17 -4.939 2.949 4.149 1.00 0.00 C ATOM 110 O CYS A 17 -5.701 3.903 3.980 1.00 0.00 O ATOM 111 CB CYS A 17 -5.470 1.913 1.949 1.00 0.00 C ATOM 112 SG CYS A 17 -4.209 2.966 1.172 1.00 0.00 S ATOM 0 H CYS A 17 -7.174 0.940 3.434 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.323 0.981 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.528 0.969 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.443 2.395 1.855 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.474 3.098 -0.094 1.00 0.00 H new ATOM 117 N PRO A 18 -3.841 3.049 4.923 1.00 0.00 N ATOM 118 CA PRO A 18 -3.510 4.276 5.662 1.00 0.00 C ATOM 119 C PRO A 18 -2.977 5.360 4.729 1.00 0.00 C ATOM 120 O PRO A 18 -2.932 6.537 5.077 1.00 0.00 O ATOM 121 CB PRO A 18 -2.428 3.811 6.646 1.00 0.00 C ATOM 122 CG PRO A 18 -1.760 2.675 5.949 1.00 0.00 C ATOM 123 CD PRO A 18 -2.838 1.986 5.148 1.00 0.00 C ATOM 0 HA PRO A 18 -4.374 4.722 6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.722 4.611 6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.862 3.496 7.595 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.960 3.032 5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.308 1.989 6.666 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.450 1.596 4.207 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.264 1.142 5.692 1.00 0.00 H new ATOM 131 N ILE A 19 -2.602 4.936 3.523 1.00 0.00 N ATOM 132 CA ILE A 19 -2.018 5.826 2.522 1.00 0.00 C ATOM 133 C ILE A 19 -3.013 6.914 2.099 1.00 0.00 C ATOM 134 O ILE A 19 -2.615 7.973 1.623 1.00 0.00 O ATOM 135 CB ILE A 19 -1.558 5.030 1.265 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.731 3.798 1.675 1.00 0.00 C ATOM 137 CG2 ILE A 19 -0.752 5.923 0.319 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.536 4.128 2.435 1.00 0.00 C ATOM 0 H ILE A 19 -2.694 3.969 3.213 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.150 6.300 2.981 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.449 4.689 0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.351 3.146 2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.468 3.236 0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.442 5.345 -0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.369 6.762 -0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.130 6.300 0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.060 3.206 2.686 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.179 4.754 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.282 4.662 3.351 1.00 0.00 H new ATOM 150 N CYS A 20 -4.310 6.647 2.273 1.00 0.00 N ATOM 151 CA CYS A 20 -5.340 7.617 1.883 1.00 0.00 C ATOM 152 C CYS A 20 -6.647 7.395 2.642 1.00 0.00 C ATOM 153 O CYS A 20 -7.670 7.978 2.289 1.00 0.00 O ATOM 154 CB CYS A 20 -5.613 7.516 0.379 1.00 0.00 C ATOM 155 SG CYS A 20 -6.363 5.933 -0.114 1.00 0.00 S ATOM 0 H CYS A 20 -4.670 5.781 2.675 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.963 8.609 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.273 8.331 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.677 7.650 -0.163 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.631 4.951 0.322 1.00 0.00 H new ATOM 160 N LEU A 21 -6.612 6.567 3.688 1.00 0.00 N ATOM 161 CA LEU A 21 -7.821 6.210 4.438 1.00 0.00 C ATOM 162 C LEU A 21 -8.906 5.670 3.496 1.00 0.00 C ATOM 163 O LEU A 21 -9.922 6.324 3.246 1.00 0.00 O ATOM 164 CB LEU A 21 -8.343 7.412 5.246 1.00 0.00 C ATOM 165 CG LEU A 21 -7.350 7.993 6.270 1.00 0.00 C ATOM 166 CD1 LEU A 21 -7.951 9.202 6.984 1.00 0.00 C ATOM 167 CD2 LEU A 21 -6.922 6.926 7.277 1.00 0.00 C ATOM 0 H LEU A 21 -5.759 6.130 4.036 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.561 5.420 5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.627 8.202 4.550 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.249 7.110 5.772 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.463 8.325 5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.231 9.595 7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.192 9.973 6.253 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.859 8.901 7.507 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.221 7.359 7.990 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.798 6.555 7.809 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.441 6.101 6.751 1.00 0.00 H new ATOM 179 N GLU A 22 -8.651 4.479 2.963 1.00 0.00 N ATOM 180 CA GLU A 22 -9.555 3.802 2.028 1.00 0.00 C ATOM 181 C GLU A 22 -9.469 2.304 2.260 1.00 0.00 C ATOM 182 O GLU A 22 -8.395 1.793 2.569 1.00 0.00 O ATOM 183 CB GLU A 22 -9.173 4.104 0.569 1.00 0.00 C ATOM 184 CG GLU A 22 -9.540 5.504 0.082 1.00 0.00 C ATOM 185 CD GLU A 22 -11.032 5.671 -0.165 1.00 0.00 C ATOM 186 OE1 GLU A 22 -11.579 4.945 -1.022 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.663 6.542 0.470 1.00 0.00 O ATOM 0 H GLU A 22 -7.804 3.948 3.167 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.569 4.163 2.202 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.098 3.966 0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.658 3.372 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.214 6.237 0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.998 5.717 -0.839 1.00 0.00 H new ATOM 194 N ASP A 23 -10.575 1.601 2.084 1.00 0.00 N ATOM 195 CA ASP A 23 -10.615 0.163 2.347 1.00 0.00 C ATOM 196 C ASP A 23 -9.750 -0.581 1.331 1.00 0.00 C ATOM 197 O ASP A 23 -9.392 -0.026 0.287 1.00 0.00 O ATOM 198 CB ASP A 23 -12.058 -0.356 2.309 1.00 0.00 C ATOM 199 CG ASP A 23 -12.169 -1.806 2.758 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.250 -2.051 3.982 1.00 0.00 O ATOM 201 OD2 ASP A 23 -12.162 -2.706 1.894 1.00 0.00 O ATOM 0 H ASP A 23 -11.458 1.997 1.761 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.217 -0.018 3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.682 0.268 2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.448 -0.262 1.295 1.00 0.00 H new ATOM 206 N ILE A 24 -9.395 -1.825 1.636 1.00 0.00 N ATOM 207 CA ILE A 24 -8.516 -2.594 0.768 1.00 0.00 C ATOM 208 C ILE A 24 -8.896 -4.075 0.794 1.00 0.00 C ATOM 209 O ILE A 24 -9.361 -4.590 1.812 1.00 0.00 O ATOM 210 CB ILE A 24 -7.028 -2.408 1.184 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.085 -2.696 0.005 1.00 0.00 C ATOM 212 CG2 ILE A 24 -6.668 -3.294 2.380 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.628 -2.464 0.333 1.00 0.00 C ATOM 0 H ILE A 24 -9.702 -2.319 2.474 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.636 -2.224 -0.250 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.902 -1.367 1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.218 -3.730 -0.313 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.365 -2.064 -0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.622 -3.140 2.645 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -7.300 -3.033 3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.826 -4.340 2.118 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.018 -2.686 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.482 -1.424 0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.332 -3.115 1.156 1.00 0.00 H new ATOM 225 N HIS A 25 -8.715 -4.746 -0.336 1.00 0.00 N ATOM 226 CA HIS A 25 -9.004 -6.174 -0.446 1.00 0.00 C ATOM 227 C HIS A 25 -7.742 -6.985 -0.174 1.00 0.00 C ATOM 228 O HIS A 25 -6.641 -6.566 -0.532 1.00 0.00 O ATOM 229 CB HIS A 25 -9.562 -6.511 -1.843 1.00 0.00 C ATOM 230 CG HIS A 25 -11.020 -6.868 -1.852 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.515 -7.988 -2.485 1.00 0.00 N ATOM 232 CD2 HIS A 25 -12.093 -6.242 -1.314 1.00 0.00 C ATOM 233 CE1 HIS A 25 -12.824 -8.034 -2.337 1.00 0.00 C ATOM 234 NE2 HIS A 25 -13.200 -6.989 -1.632 1.00 0.00 N ATOM 0 H HIS A 25 -8.367 -4.323 -1.196 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.759 -6.432 0.296 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.404 -5.656 -2.501 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -8.993 -7.343 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -12.080 -5.326 -0.742 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.477 -8.800 -2.728 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -14.159 -6.769 -1.365 1.00 0.00 H new ATOM 243 N THR A 26 -7.908 -8.140 0.460 1.00 0.00 N ATOM 244 CA THR A 26 -6.785 -9.025 0.746 1.00 0.00 C ATOM 245 C THR A 26 -6.344 -9.760 -0.523 1.00 0.00 C ATOM 246 O THR A 26 -5.232 -10.290 -0.594 1.00 0.00 O ATOM 247 CB THR A 26 -7.138 -10.049 1.855 1.00 0.00 C ATOM 248 OG1 THR A 26 -5.969 -10.789 2.240 1.00 0.00 O ATOM 249 CG2 THR A 26 -8.231 -11.013 1.397 1.00 0.00 C ATOM 0 H THR A 26 -8.810 -8.486 0.786 1.00 0.00 H new ATOM 0 HA THR A 26 -5.962 -8.407 1.105 1.00 0.00 H new ATOM 0 HB THR A 26 -7.513 -9.491 2.713 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.395 -10.925 1.457 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.454 -11.717 2.198 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.131 -10.451 1.147 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.889 -11.560 0.518 1.00 0.00 H new ATOM 257 N SER A 27 -7.229 -9.787 -1.520 1.00 0.00 N ATOM 258 CA SER A 27 -6.932 -10.419 -2.800 1.00 0.00 C ATOM 259 C SER A 27 -5.776 -9.690 -3.491 1.00 0.00 C ATOM 260 O SER A 27 -5.882 -8.509 -3.825 1.00 0.00 O ATOM 261 CB SER A 27 -8.180 -10.418 -3.696 1.00 0.00 C ATOM 262 OG SER A 27 -8.022 -11.279 -4.813 1.00 0.00 O ATOM 0 H SER A 27 -8.161 -9.376 -1.462 1.00 0.00 H new ATOM 0 HA SER A 27 -6.635 -11.453 -2.622 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.047 -10.731 -3.114 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.379 -9.404 -4.043 1.00 0.00 H new ATOM 0 HG SER A 27 -8.760 -11.138 -5.442 1.00 0.00 H new ATOM 268 N ARG A 28 -4.681 -10.411 -3.701 1.00 0.00 N ATOM 269 CA ARG A 28 -3.465 -9.841 -4.277 1.00 0.00 C ATOM 270 C ARG A 28 -3.698 -9.352 -5.709 1.00 0.00 C ATOM 271 O ARG A 28 -3.087 -8.381 -6.149 1.00 0.00 O ATOM 272 CB ARG A 28 -2.345 -10.893 -4.256 1.00 0.00 C ATOM 273 CG ARG A 28 -1.050 -10.432 -4.916 1.00 0.00 C ATOM 274 CD ARG A 28 -0.008 -11.542 -4.954 1.00 0.00 C ATOM 275 NE ARG A 28 1.168 -11.149 -5.729 1.00 0.00 N ATOM 276 CZ ARG A 28 1.374 -11.488 -7.003 1.00 0.00 C ATOM 277 NH1 ARG A 28 0.507 -12.268 -7.644 1.00 0.00 N ATOM 278 NH2 ARG A 28 2.454 -11.053 -7.633 1.00 0.00 N ATOM 0 H ARG A 28 -4.609 -11.404 -3.478 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.174 -8.980 -3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.136 -11.166 -3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.697 -11.794 -4.759 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.259 -10.095 -5.931 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.650 -9.576 -4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.293 -11.794 -3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.448 -12.440 -5.388 1.00 0.00 H new ATOM 0 HE ARG A 28 1.876 -10.579 -5.266 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.323 -12.612 -7.161 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.673 -12.522 -8.618 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.126 -10.461 -7.145 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.615 -11.310 -8.607 1.00 0.00 H new ATOM 292 N VAL A 29 -4.600 -10.019 -6.420 1.00 0.00 N ATOM 293 CA VAL A 29 -4.843 -9.739 -7.835 1.00 0.00 C ATOM 294 C VAL A 29 -5.319 -8.300 -8.069 1.00 0.00 C ATOM 295 O VAL A 29 -5.170 -7.765 -9.170 1.00 0.00 O ATOM 296 CB VAL A 29 -5.887 -10.723 -8.428 1.00 0.00 C ATOM 297 CG1 VAL A 29 -7.260 -10.513 -7.791 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.965 -10.598 -9.952 1.00 0.00 C ATOM 0 H VAL A 29 -5.181 -10.765 -6.037 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.887 -9.871 -8.342 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.558 -11.736 -8.195 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.973 -11.215 -8.224 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.192 -10.681 -6.716 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.596 -9.493 -7.978 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.705 -11.300 -10.337 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.255 -9.582 -10.219 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.991 -10.823 -10.386 1.00 0.00 H new ATOM 308 N VAL A 30 -5.886 -7.670 -7.040 1.00 0.00 N ATOM 309 CA VAL A 30 -6.478 -6.336 -7.191 1.00 0.00 C ATOM 310 C VAL A 30 -5.611 -5.254 -6.538 1.00 0.00 C ATOM 311 O VAL A 30 -5.961 -4.067 -6.549 1.00 0.00 O ATOM 312 CB VAL A 30 -7.910 -6.297 -6.594 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.881 -6.406 -5.072 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.663 -5.045 -7.044 1.00 0.00 C ATOM 0 H VAL A 30 -5.949 -8.057 -6.098 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.532 -6.128 -8.260 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.449 -7.164 -6.976 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.900 -6.376 -4.686 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.411 -7.346 -4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.311 -5.574 -4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.663 -5.046 -6.610 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.124 -4.157 -6.712 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.740 -5.038 -8.131 1.00 0.00 H new ATOM 324 N ALA A 31 -4.467 -5.652 -5.997 1.00 0.00 N ATOM 325 CA ALA A 31 -3.588 -4.722 -5.297 1.00 0.00 C ATOM 326 C ALA A 31 -2.129 -4.972 -5.656 1.00 0.00 C ATOM 327 O ALA A 31 -1.786 -6.004 -6.231 1.00 0.00 O ATOM 328 CB ALA A 31 -3.795 -4.835 -3.789 1.00 0.00 C ATOM 0 H ALA A 31 -4.125 -6.612 -6.029 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.842 -3.710 -5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.133 -4.136 -3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.831 -4.599 -3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.569 -5.851 -3.466 1.00 0.00 H new ATOM 334 N HIS A 32 -1.279 -4.006 -5.333 1.00 0.00 N ATOM 335 CA HIS A 32 0.159 -4.148 -5.509 1.00 0.00 C ATOM 336 C HIS A 32 0.791 -4.489 -4.164 1.00 0.00 C ATOM 337 O HIS A 32 0.447 -3.889 -3.141 1.00 0.00 O ATOM 338 CB HIS A 32 0.770 -2.854 -6.076 1.00 0.00 C ATOM 339 CG HIS A 32 2.227 -2.975 -6.431 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.701 -2.873 -7.720 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.316 -3.196 -5.656 1.00 0.00 C ATOM 342 CE1 HIS A 32 4.010 -3.029 -7.721 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.410 -3.226 -6.481 1.00 0.00 N ATOM 0 H HIS A 32 -1.565 -3.108 -4.944 1.00 0.00 H new ATOM 0 HA HIS A 32 0.357 -4.949 -6.221 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.212 -2.559 -6.965 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.649 -2.055 -5.344 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.321 -3.325 -4.584 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.648 -3.000 -8.592 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.374 -3.376 -6.184 1.00 0.00 H new ATOM 352 N VAL A 33 1.702 -5.453 -4.168 1.00 0.00 N ATOM 353 CA VAL A 33 2.374 -5.883 -2.950 1.00 0.00 C ATOM 354 C VAL A 33 3.711 -5.163 -2.791 1.00 0.00 C ATOM 355 O VAL A 33 4.565 -5.218 -3.679 1.00 0.00 O ATOM 356 CB VAL A 33 2.616 -7.412 -2.951 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.264 -7.864 -1.641 1.00 0.00 C ATOM 358 CG2 VAL A 33 1.308 -8.165 -3.200 1.00 0.00 C ATOM 0 H VAL A 33 1.994 -5.954 -5.007 1.00 0.00 H new ATOM 0 HA VAL A 33 1.723 -5.631 -2.113 1.00 0.00 H new ATOM 0 HB VAL A 33 3.304 -7.646 -3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.423 -8.942 -1.667 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.221 -7.358 -1.515 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.609 -7.614 -0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.500 -9.238 -3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.593 -7.922 -2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.898 -7.872 -4.167 1.00 0.00 H new ATOM 368 N LEU A 34 3.871 -4.466 -1.676 1.00 0.00 N ATOM 369 CA LEU A 34 5.150 -3.846 -1.336 1.00 0.00 C ATOM 370 C LEU A 34 6.155 -4.923 -0.932 1.00 0.00 C ATOM 371 O LEU A 34 5.767 -5.973 -0.420 1.00 0.00 O ATOM 372 CB LEU A 34 4.989 -2.838 -0.186 1.00 0.00 C ATOM 373 CG LEU A 34 4.260 -1.530 -0.533 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.114 -0.661 0.713 1.00 0.00 C ATOM 375 CD2 LEU A 34 5.004 -0.770 -1.635 1.00 0.00 C ATOM 0 H LEU A 34 3.133 -4.314 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 34 5.513 -3.312 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.450 -3.326 0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.980 -2.589 0.193 1.00 0.00 H new ATOM 0 HG LEU A 34 3.265 -1.777 -0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.596 0.262 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.540 -1.200 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.101 -0.424 1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.471 0.152 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.012 -0.531 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.060 -1.389 -2.530 1.00 0.00 H new ATOM 387 N PRO A 35 7.464 -4.661 -1.116 1.00 0.00 N ATOM 388 CA PRO A 35 8.519 -5.633 -0.793 1.00 0.00 C ATOM 389 C PRO A 35 8.557 -5.952 0.702 1.00 0.00 C ATOM 390 O PRO A 35 9.123 -6.963 1.123 1.00 0.00 O ATOM 391 CB PRO A 35 9.813 -4.931 -1.241 1.00 0.00 C ATOM 392 CG PRO A 35 9.475 -3.477 -1.259 1.00 0.00 C ATOM 393 CD PRO A 35 8.021 -3.396 -1.635 1.00 0.00 C ATOM 0 HA PRO A 35 8.362 -6.592 -1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.633 -5.137 -0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.129 -5.275 -2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.652 -3.023 -0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.095 -2.941 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.537 -2.529 -1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.889 -3.311 -2.714 1.00 0.00 H new ATOM 401 N CYS A 36 7.929 -5.085 1.491 1.00 0.00 N ATOM 402 CA CYS A 36 7.878 -5.235 2.944 1.00 0.00 C ATOM 403 C CYS A 36 6.604 -5.981 3.363 1.00 0.00 C ATOM 404 O CYS A 36 6.284 -6.067 4.548 1.00 0.00 O ATOM 405 CB CYS A 36 7.938 -3.850 3.594 1.00 0.00 C ATOM 406 SG CYS A 36 8.062 -3.840 5.411 1.00 0.00 S ATOM 0 H CYS A 36 7.441 -4.259 1.143 1.00 0.00 H new ATOM 0 HA CYS A 36 8.732 -5.824 3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.795 -3.313 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.046 -3.294 3.305 1.00 0.00 H new ATOM 0 HG CYS A 36 7.344 -4.807 5.900 1.00 0.00 H new ATOM 411 N GLY A 37 5.869 -6.499 2.373 1.00 0.00 N ATOM 412 CA GLY A 37 4.723 -7.359 2.643 1.00 0.00 C ATOM 413 C GLY A 37 3.434 -6.596 2.895 1.00 0.00 C ATOM 414 O GLY A 37 2.523 -7.105 3.549 1.00 0.00 O ATOM 0 H GLY A 37 6.050 -6.336 1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.577 -8.032 1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.943 -7.981 3.511 1.00 0.00 H new ATOM 418 N HIS A 38 3.353 -5.370 2.388 1.00 0.00 N ATOM 419 CA HIS A 38 2.140 -4.556 2.533 1.00 0.00 C ATOM 420 C HIS A 38 1.341 -4.526 1.240 1.00 0.00 C ATOM 421 O HIS A 38 1.885 -4.756 0.165 1.00 0.00 O ATOM 422 CB HIS A 38 2.489 -3.129 2.939 1.00 0.00 C ATOM 423 CG HIS A 38 3.286 -3.041 4.193 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.010 -3.751 5.337 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.386 -2.310 4.461 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.934 -3.432 6.246 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.797 -2.558 5.761 1.00 0.00 N ATOM 0 H HIS A 38 4.107 -4.915 1.874 1.00 0.00 H new ATOM 0 HA HIS A 38 1.534 -5.015 3.314 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.047 -2.657 2.130 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.567 -2.561 3.064 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.238 -4.404 5.468 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.871 -1.636 3.771 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.971 -3.836 7.247 1.00 0.00 H new ATOM 435 N LEU A 39 0.050 -4.248 1.357 1.00 0.00 N ATOM 436 CA LEU A 39 -0.827 -4.129 0.203 1.00 0.00 C ATOM 437 C LEU A 39 -1.278 -2.683 0.009 1.00 0.00 C ATOM 438 O LEU A 39 -1.509 -1.954 0.978 1.00 0.00 O ATOM 439 CB LEU A 39 -2.047 -5.034 0.391 1.00 0.00 C ATOM 440 CG LEU A 39 -1.806 -6.529 0.142 1.00 0.00 C ATOM 441 CD1 LEU A 39 -3.012 -7.348 0.599 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.515 -6.782 -1.334 1.00 0.00 C ATOM 0 H LEU A 39 -0.417 -4.099 2.252 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.276 -4.437 -0.686 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.417 -4.908 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.836 -4.694 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.938 -6.842 0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.824 -8.406 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.177 -7.189 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.896 -7.035 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.346 -7.847 -1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.364 -6.455 -1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.626 -6.225 -1.630 1.00 0.00 H new ATOM 454 N LEU A 40 -1.385 -2.277 -1.251 1.00 0.00 N ATOM 455 CA LEU A 40 -1.942 -0.977 -1.624 1.00 0.00 C ATOM 456 C LEU A 40 -2.369 -0.998 -3.090 1.00 0.00 C ATOM 457 O LEU A 40 -1.740 -1.664 -3.911 1.00 0.00 O ATOM 458 CB LEU A 40 -0.940 0.176 -1.367 1.00 0.00 C ATOM 459 CG LEU A 40 0.557 -0.191 -1.372 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.992 -0.764 -2.718 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.401 1.031 -1.009 1.00 0.00 C ATOM 0 H LEU A 40 -1.087 -2.841 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.814 -0.793 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.104 0.944 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.177 0.623 -0.402 1.00 0.00 H new ATOM 0 HG LEU A 40 0.714 -0.966 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.053 -1.011 -2.683 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.417 -1.665 -2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.817 -0.026 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.457 0.759 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.226 1.823 -1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.123 1.383 -0.015 1.00 0.00 H new ATOM 473 N HIS A 41 -3.451 -0.289 -3.409 1.00 0.00 N ATOM 474 CA HIS A 41 -3.910 -0.173 -4.796 1.00 0.00 C ATOM 475 C HIS A 41 -2.818 0.442 -5.678 1.00 0.00 C ATOM 476 O HIS A 41 -1.891 1.088 -5.176 1.00 0.00 O ATOM 477 CB HIS A 41 -5.223 0.637 -4.902 1.00 0.00 C ATOM 478 CG HIS A 41 -5.602 1.390 -3.668 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.373 0.881 -2.650 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.264 2.633 -3.289 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.466 1.820 -1.700 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.798 2.912 -2.035 1.00 0.00 N ATOM 0 H HIS A 41 -4.025 0.212 -2.731 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.120 -1.180 -5.156 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.131 1.344 -5.727 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.034 -0.046 -5.156 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.665 3.316 -3.872 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.016 1.701 -0.778 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.697 3.770 -1.493 1.00 0.00 H new ATOM 490 N ARG A 42 -2.973 0.259 -6.992 1.00 0.00 N ATOM 491 CA ARG A 42 -1.927 0.564 -7.978 1.00 0.00 C ATOM 492 C ARG A 42 -1.361 1.973 -7.789 1.00 0.00 C ATOM 493 O ARG A 42 -0.159 2.153 -7.596 1.00 0.00 O ATOM 494 CB ARG A 42 -2.485 0.429 -9.407 1.00 0.00 C ATOM 495 CG ARG A 42 -3.376 -0.793 -9.628 1.00 0.00 C ATOM 496 CD ARG A 42 -2.663 -2.105 -9.312 1.00 0.00 C ATOM 497 NE ARG A 42 -3.544 -3.255 -9.518 1.00 0.00 N ATOM 498 CZ ARG A 42 -3.181 -4.526 -9.345 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.940 -4.835 -8.993 1.00 0.00 N ATOM 500 NH2 ARG A 42 -4.069 -5.489 -9.536 1.00 0.00 N ATOM 0 H ARG A 42 -3.831 -0.106 -7.406 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.120 -0.153 -7.825 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.055 1.326 -9.647 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.650 0.385 -10.107 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.265 -0.707 -9.003 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.715 -0.808 -10.664 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.781 -2.203 -9.945 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.315 -2.092 -8.279 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.503 -3.071 -9.815 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.251 -4.096 -8.852 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.675 -5.811 -8.864 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.022 -5.256 -9.813 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.800 -6.464 -9.406 1.00 0.00 H new ATOM 514 N THR A 43 -2.243 2.963 -7.842 1.00 0.00 N ATOM 515 CA THR A 43 -1.854 4.365 -7.731 1.00 0.00 C ATOM 516 C THR A 43 -1.151 4.645 -6.403 1.00 0.00 C ATOM 517 O THR A 43 -0.070 5.235 -6.367 1.00 0.00 O ATOM 518 CB THR A 43 -3.098 5.269 -7.853 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.119 4.805 -6.957 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.637 5.275 -9.279 1.00 0.00 C ATOM 0 H THR A 43 -3.245 2.819 -7.963 1.00 0.00 H new ATOM 0 HA THR A 43 -1.158 4.582 -8.541 1.00 0.00 H new ATOM 0 HB THR A 43 -2.808 6.287 -7.592 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.908 5.381 -7.034 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.514 5.921 -9.334 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.869 5.647 -9.957 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.915 4.261 -9.567 1.00 0.00 H new ATOM 528 N CYS A 44 -1.768 4.187 -5.319 1.00 0.00 N ATOM 529 CA CYS A 44 -1.265 4.438 -3.967 1.00 0.00 C ATOM 530 C CYS A 44 0.146 3.886 -3.782 1.00 0.00 C ATOM 531 O CYS A 44 0.913 4.395 -2.963 1.00 0.00 O ATOM 532 CB CYS A 44 -2.213 3.827 -2.935 1.00 0.00 C ATOM 533 SG CYS A 44 -2.973 5.027 -1.799 1.00 0.00 S ATOM 0 H CYS A 44 -2.625 3.635 -5.348 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.220 5.517 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.005 3.292 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.664 3.089 -2.349 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.240 5.137 -2.068 1.00 0.00 H new ATOM 538 N TYR A 45 0.476 2.839 -4.536 1.00 0.00 N ATOM 539 CA TYR A 45 1.828 2.290 -4.545 1.00 0.00 C ATOM 540 C TYR A 45 2.825 3.384 -4.888 1.00 0.00 C ATOM 541 O TYR A 45 3.780 3.642 -4.152 1.00 0.00 O ATOM 542 CB TYR A 45 1.923 1.156 -5.576 1.00 0.00 C ATOM 543 CG TYR A 45 3.342 0.702 -5.883 1.00 0.00 C ATOM 544 CD1 TYR A 45 4.153 0.150 -4.898 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.869 0.836 -7.163 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.445 -0.255 -5.180 1.00 0.00 C ATOM 547 CE2 TYR A 45 5.157 0.432 -7.451 1.00 0.00 C ATOM 548 CZ TYR A 45 5.942 -0.111 -6.457 1.00 0.00 C ATOM 549 OH TYR A 45 7.228 -0.514 -6.745 1.00 0.00 O ATOM 0 H TYR A 45 -0.178 2.353 -5.150 1.00 0.00 H new ATOM 0 HA TYR A 45 2.059 1.893 -3.557 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.352 0.302 -5.212 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.451 1.483 -6.502 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.768 0.035 -3.896 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.260 1.264 -7.945 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.061 -0.682 -4.403 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.548 0.541 -8.452 1.00 0.00 H new ATOM 0 HH TYR A 45 7.420 -0.343 -7.691 1.00 0.00 H new ATOM 559 N GLU A 46 2.560 4.037 -6.004 1.00 0.00 N ATOM 560 CA GLU A 46 3.417 5.085 -6.523 1.00 0.00 C ATOM 561 C GLU A 46 3.350 6.322 -5.633 1.00 0.00 C ATOM 562 O GLU A 46 4.359 6.980 -5.404 1.00 0.00 O ATOM 563 CB GLU A 46 2.982 5.409 -7.952 1.00 0.00 C ATOM 564 CG GLU A 46 3.098 4.211 -8.891 1.00 0.00 C ATOM 565 CD GLU A 46 4.515 4.005 -9.405 1.00 0.00 C ATOM 566 OE1 GLU A 46 5.358 3.463 -8.661 1.00 0.00 O ATOM 567 OE2 GLU A 46 4.798 4.393 -10.558 1.00 0.00 O ATOM 0 H GLU A 46 1.738 3.853 -6.579 1.00 0.00 H new ATOM 0 HA GLU A 46 4.453 4.747 -6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.950 5.759 -7.942 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.592 6.227 -8.336 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.771 3.312 -8.369 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.425 4.351 -9.737 1.00 0.00 H new ATOM 574 N GLU A 47 2.159 6.615 -5.119 1.00 0.00 N ATOM 575 CA GLU A 47 1.951 7.769 -4.245 1.00 0.00 C ATOM 576 C GLU A 47 2.766 7.650 -2.953 1.00 0.00 C ATOM 577 O GLU A 47 3.344 8.633 -2.482 1.00 0.00 O ATOM 578 CB GLU A 47 0.460 7.927 -3.923 1.00 0.00 C ATOM 579 CG GLU A 47 -0.388 8.278 -5.140 1.00 0.00 C ATOM 580 CD GLU A 47 -1.872 8.368 -4.824 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.295 9.359 -4.188 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.623 7.448 -5.207 1.00 0.00 O ATOM 0 H GLU A 47 1.317 6.066 -5.293 1.00 0.00 H new ATOM 0 HA GLU A 47 2.297 8.657 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.090 6.999 -3.487 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.339 8.704 -3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.051 9.231 -5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.232 7.526 -5.914 1.00 0.00 H new ATOM 589 N MET A 48 2.813 6.449 -2.378 1.00 0.00 N ATOM 590 CA MET A 48 3.572 6.225 -1.147 1.00 0.00 C ATOM 591 C MET A 48 5.065 6.182 -1.451 1.00 0.00 C ATOM 592 O MET A 48 5.865 6.870 -0.810 1.00 0.00 O ATOM 593 CB MET A 48 3.161 4.912 -0.466 1.00 0.00 C ATOM 594 CG MET A 48 3.774 4.733 0.922 1.00 0.00 C ATOM 595 SD MET A 48 3.992 3.002 1.378 1.00 0.00 S ATOM 596 CE MET A 48 5.289 2.527 0.235 1.00 0.00 C ATOM 0 H MET A 48 2.339 5.622 -2.741 1.00 0.00 H new ATOM 0 HA MET A 48 3.353 7.052 -0.471 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.075 4.879 -0.383 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.458 4.075 -1.098 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.741 5.236 0.954 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.137 5.220 1.660 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.887 1.729 0.675 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.843 2.176 -0.696 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.926 3.387 0.030 1.00 0.00 H new ATOM 606 N LEU A 49 5.428 5.369 -2.441 1.00 0.00 N ATOM 607 CA LEU A 49 6.823 5.179 -2.828 1.00 0.00 C ATOM 608 C LEU A 49 7.431 6.502 -3.302 1.00 0.00 C ATOM 609 O LEU A 49 8.636 6.729 -3.169 1.00 0.00 O ATOM 610 CB LEU A 49 6.920 4.105 -3.928 1.00 0.00 C ATOM 611 CG LEU A 49 8.346 3.721 -4.358 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.108 3.092 -3.194 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.312 2.776 -5.558 1.00 0.00 C ATOM 0 H LEU A 49 4.766 4.826 -2.995 1.00 0.00 H new ATOM 0 HA LEU A 49 7.389 4.840 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.411 3.207 -3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.378 4.459 -4.805 1.00 0.00 H new ATOM 0 HG LEU A 49 8.870 4.629 -4.656 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.114 2.827 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.168 3.804 -2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.587 2.195 -2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.331 2.517 -5.846 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.768 1.869 -5.292 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.812 3.267 -6.393 1.00 0.00 H new ATOM 625 N LYS A 50 6.578 7.371 -3.845 1.00 0.00 N ATOM 626 CA LYS A 50 6.985 8.708 -4.277 1.00 0.00 C ATOM 627 C LYS A 50 7.583 9.477 -3.105 1.00 0.00 C ATOM 628 O LYS A 50 8.631 10.116 -3.227 1.00 0.00 O ATOM 629 CB LYS A 50 5.773 9.470 -4.836 1.00 0.00 C ATOM 630 CG LYS A 50 6.109 10.807 -5.491 1.00 0.00 C ATOM 631 CD LYS A 50 4.852 11.546 -5.948 1.00 0.00 C ATOM 632 CE LYS A 50 3.983 10.691 -6.868 1.00 0.00 C ATOM 633 NZ LYS A 50 4.710 10.260 -8.094 1.00 0.00 N ATOM 0 H LYS A 50 5.590 7.169 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 50 7.738 8.612 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.269 8.838 -5.568 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.065 9.645 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.660 11.429 -4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.763 10.639 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.271 11.844 -5.076 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.139 12.460 -6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.639 9.811 -6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.096 11.256 -7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.052 9.770 -8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.104 11.094 -8.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.482 9.615 -7.831 1.00 0.00 H new ATOM 647 N GLU A 51 6.906 9.397 -1.965 1.00 0.00 N ATOM 648 CA GLU A 51 7.351 10.067 -0.751 1.00 0.00 C ATOM 649 C GLU A 51 8.541 9.329 -0.150 1.00 0.00 C ATOM 650 O GLU A 51 9.506 9.945 0.305 1.00 0.00 O ATOM 651 CB GLU A 51 6.201 10.144 0.261 1.00 0.00 C ATOM 652 CG GLU A 51 4.960 10.843 -0.284 1.00 0.00 C ATOM 653 CD GLU A 51 5.264 12.234 -0.816 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.541 13.139 0.002 1.00 0.00 O ATOM 655 OE2 GLU A 51 5.238 12.432 -2.051 1.00 0.00 O ATOM 0 H GLU A 51 6.040 8.870 -1.857 1.00 0.00 H new ATOM 0 HA GLU A 51 7.662 11.081 -1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.933 9.134 0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.545 10.671 1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.527 10.239 -1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.211 10.914 0.505 1.00 0.00 H new ATOM 662 N GLY A 52 8.467 8.001 -0.174 1.00 0.00 N ATOM 663 CA GLY A 52 9.543 7.177 0.345 1.00 0.00 C ATOM 664 C GLY A 52 9.727 7.343 1.839 1.00 0.00 C ATOM 665 O GLY A 52 10.849 7.511 2.324 1.00 0.00 O ATOM 0 H GLY A 52 7.674 7.478 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.336 6.130 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.472 7.434 -0.164 1.00 0.00 H new ATOM 669 N TYR A 53 8.623 7.311 2.576 1.00 0.00 N ATOM 670 CA TYR A 53 8.668 7.435 4.031 1.00 0.00 C ATOM 671 C TYR A 53 8.443 6.072 4.684 1.00 0.00 C ATOM 672 O TYR A 53 8.263 5.067 3.991 1.00 0.00 O ATOM 673 CB TYR A 53 7.631 8.460 4.524 1.00 0.00 C ATOM 674 CG TYR A 53 6.180 8.042 4.347 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.573 8.053 3.095 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.413 7.650 5.440 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.249 7.686 2.941 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.092 7.281 5.291 1.00 0.00 C ATOM 679 CZ TYR A 53 3.514 7.299 4.041 1.00 0.00 C ATOM 680 OH TYR A 53 2.194 6.934 3.894 1.00 0.00 O ATOM 0 H TYR A 53 7.685 7.200 2.191 1.00 0.00 H new ATOM 0 HA TYR A 53 9.656 7.796 4.319 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.810 8.656 5.581 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.790 9.399 3.994 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.145 8.353 2.230 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.860 7.634 6.423 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.792 7.702 1.962 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.513 6.979 6.151 1.00 0.00 H new ATOM 0 HH TYR A 53 2.059 6.547 3.004 1.00 0.00 H new ATOM 690 N ARG A 54 8.450 6.048 6.013 1.00 0.00 N ATOM 691 CA ARG A 54 8.306 4.802 6.770 1.00 0.00 C ATOM 692 C ARG A 54 6.926 4.192 6.511 1.00 0.00 C ATOM 693 O ARG A 54 5.909 4.833 6.771 1.00 0.00 O ATOM 694 CB ARG A 54 8.492 5.069 8.274 1.00 0.00 C ATOM 695 CG ARG A 54 9.606 6.068 8.592 1.00 0.00 C ATOM 696 CD ARG A 54 10.970 5.614 8.080 1.00 0.00 C ATOM 697 NE ARG A 54 11.926 6.725 8.027 1.00 0.00 N ATOM 698 CZ ARG A 54 13.230 6.615 8.285 1.00 0.00 C ATOM 699 NH1 ARG A 54 13.742 5.464 8.705 1.00 0.00 N ATOM 700 NH2 ARG A 54 14.023 7.667 8.137 1.00 0.00 N ATOM 0 H ARG A 54 8.554 6.880 6.594 1.00 0.00 H new ATOM 0 HA ARG A 54 9.072 4.099 6.443 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.554 5.442 8.686 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.708 4.126 8.777 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.360 7.033 8.150 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.658 6.216 9.671 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.359 4.829 8.728 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.860 5.181 7.086 1.00 0.00 H new ATOM 0 HE ARG A 54 11.569 7.647 7.775 1.00 0.00 H new ATOM 0 HH11 ARG A 54 13.137 4.653 8.833 1.00 0.00 H new ATOM 0 HH12 ARG A 54 14.741 5.391 8.899 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.636 8.558 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 54 15.021 7.585 8.334 1.00 0.00 H new ATOM 714 N CYS A 55 6.901 2.971 5.979 1.00 0.00 N ATOM 715 CA CYS A 55 5.645 2.294 5.655 1.00 0.00 C ATOM 716 C CYS A 55 4.708 2.220 6.866 1.00 0.00 C ATOM 717 O CYS A 55 4.932 1.433 7.791 1.00 0.00 O ATOM 718 CB CYS A 55 5.907 0.891 5.097 1.00 0.00 C ATOM 719 SG CYS A 55 7.262 -0.029 5.880 1.00 0.00 S ATOM 0 H CYS A 55 7.738 2.429 5.763 1.00 0.00 H new ATOM 0 HA CYS A 55 5.149 2.888 4.887 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.992 0.306 5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.120 0.978 4.032 1.00 0.00 H new ATOM 0 HG CYS A 55 6.784 -0.792 6.818 1.00 0.00 H new ATOM 724 N PRO A 56 3.611 3.010 6.850 1.00 0.00 N ATOM 725 CA PRO A 56 2.691 3.119 7.993 1.00 0.00 C ATOM 726 C PRO A 56 1.968 1.808 8.285 1.00 0.00 C ATOM 727 O PRO A 56 1.466 1.596 9.389 1.00 0.00 O ATOM 728 CB PRO A 56 1.698 4.207 7.555 1.00 0.00 C ATOM 729 CG PRO A 56 1.752 4.193 6.066 1.00 0.00 C ATOM 730 CD PRO A 56 3.174 3.852 5.714 1.00 0.00 C ATOM 0 HA PRO A 56 3.217 3.359 8.917 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.692 3.993 7.917 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.979 5.182 7.952 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.060 3.457 5.656 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.468 5.162 5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.237 3.315 4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.790 4.746 5.615 1.00 0.00 H new ATOM 738 N LEU A 57 1.937 0.912 7.302 1.00 0.00 N ATOM 739 CA LEU A 57 1.260 -0.371 7.467 1.00 0.00 C ATOM 740 C LEU A 57 2.054 -1.273 8.415 1.00 0.00 C ATOM 741 O LEU A 57 1.576 -2.325 8.837 1.00 0.00 O ATOM 742 CB LEU A 57 1.040 -1.060 6.110 1.00 0.00 C ATOM 743 CG LEU A 57 0.231 -0.246 5.077 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.138 0.673 4.258 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.583 -1.164 4.164 1.00 0.00 C ATOM 0 H LEU A 57 2.370 1.049 6.389 1.00 0.00 H new ATOM 0 HA LEU A 57 0.280 -0.186 7.906 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.013 -1.296 5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.529 -2.007 6.281 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.467 0.382 5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.537 1.232 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.648 1.369 4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.877 0.074 3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.142 -0.562 3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.090 -1.834 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.278 -1.751 4.764 1.00 0.00 H new ATOM 757 N CYS A 58 3.283 -0.858 8.722 1.00 0.00 N ATOM 758 CA CYS A 58 4.107 -1.533 9.729 1.00 0.00 C ATOM 759 C CYS A 58 3.625 -1.198 11.143 1.00 0.00 C ATOM 760 O CYS A 58 3.874 -1.952 12.084 1.00 0.00 O ATOM 761 CB CYS A 58 5.591 -1.156 9.559 1.00 0.00 C ATOM 762 SG CYS A 58 6.599 -2.452 8.780 1.00 0.00 S ATOM 0 H CYS A 58 3.733 -0.053 8.286 1.00 0.00 H new ATOM 0 HA CYS A 58 4.007 -2.608 9.582 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.658 -0.248 8.959 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.010 -0.923 10.538 1.00 0.00 H new ATOM 0 HG CYS A 58 6.135 -2.708 7.593 1.00 0.00 H new