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 -40:sc= -0.108 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.336 K(o=0.28,f=-0.64) USER MOD Set 1.3: A 55 CYS SG : rot 97:sc= 0.345 USER MOD Set 1.4: A 58 CYS SG : rot 55:sc= 0.379 USER MOD Set 2.1: A 25 HIS : no HD1:sc= -0.0171 X(o=0.27,f=0.28) USER MOD Set 2.2: A 27 SER OG : rot 49:sc= 0.283 USER MOD Set 3.1: A 17 CYS SG : rot -125:sc= -0.758 USER MOD Set 3.2: A 20 CYS SG : rot 157:sc= -3.19! USER MOD Set 3.3: A 41 HIS : no HD1:sc= -3.05! X(o=-9.3!,f=-9.2) USER MOD Set 3.4: A 44 CYS SG : rot -175:sc= -2.25! USER MOD Single : A 16 ASN :FLIP amide:sc= 1.07 F(o=-0.28,f=1.1) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00396 USER MOD Single : A 32 HIS : no HD1:sc= -0.07 X(o=-0.07,f=-0.13) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.175 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -146:sc= 1.19 (180deg=0.00259) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.467 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.940 -1.656 5.917 1.00 0.00 N ATOM 94 CA ASN A 16 -8.149 -0.346 5.316 1.00 0.00 C ATOM 95 C ASN A 16 -6.819 0.274 4.904 1.00 0.00 C ATOM 96 O ASN A 16 -5.809 0.131 5.593 1.00 0.00 O ATOM 97 CB ASN A 16 -8.897 0.588 6.282 1.00 0.00 C ATOM 98 CG ASN A 16 -8.151 0.836 7.588 1.00 0.00 C ATOM 99 OD1 ASN A 16 -8.323 2.023 8.150 1.00 0.00 O flip ATOM 100 ND2 ASN A 16 -7.434 -0.029 8.090 1.00 0.00 N flip ATOM 0 HA ASN A 16 -8.762 -0.479 4.424 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.074 1.543 5.787 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.874 0.159 6.506 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.325 -0.932 7.629 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.949 0.157 8.968 1.00 0.00 H new ATOM 107 N CYS A 17 -6.827 0.945 3.760 1.00 0.00 N ATOM 108 CA CYS A 17 -5.653 1.634 3.248 1.00 0.00 C ATOM 109 C CYS A 17 -5.365 2.895 4.065 1.00 0.00 C ATOM 110 O CYS A 17 -6.096 3.878 3.956 1.00 0.00 O ATOM 111 CB CYS A 17 -5.876 2.028 1.790 1.00 0.00 C ATOM 112 SG CYS A 17 -4.548 3.065 1.105 1.00 0.00 S ATOM 0 H CYS A 17 -7.649 1.026 3.161 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.802 0.957 3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.967 1.124 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.822 2.563 1.707 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.056 4.163 0.630 1.00 0.00 H new ATOM 117 N PRO A 18 -4.274 2.904 4.856 1.00 0.00 N ATOM 118 CA PRO A 18 -3.905 4.066 5.679 1.00 0.00 C ATOM 119 C PRO A 18 -3.482 5.249 4.813 1.00 0.00 C ATOM 120 O PRO A 18 -3.503 6.398 5.247 1.00 0.00 O ATOM 121 CB PRO A 18 -2.714 3.568 6.522 1.00 0.00 C ATOM 122 CG PRO A 18 -2.696 2.083 6.360 1.00 0.00 C ATOM 123 CD PRO A 18 -3.317 1.796 5.024 1.00 0.00 C ATOM 0 HA PRO A 18 -4.739 4.419 6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.779 4.011 6.178 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.832 3.846 7.569 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.677 1.700 6.405 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.255 1.598 7.160 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.573 1.782 4.228 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.816 0.827 5.011 1.00 0.00 H new ATOM 131 N ILE A 19 -3.118 4.944 3.572 1.00 0.00 N ATOM 132 CA ILE A 19 -2.575 5.935 2.648 1.00 0.00 C ATOM 133 C ILE A 19 -3.651 6.936 2.205 1.00 0.00 C ATOM 134 O ILE A 19 -3.334 8.017 1.717 1.00 0.00 O ATOM 135 CB ILE A 19 -1.951 5.252 1.394 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.165 3.985 1.796 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.041 6.228 0.642 1.00 0.00 C ATOM 138 CD1 ILE A 19 -0.057 4.226 2.804 1.00 0.00 C ATOM 0 H ILE A 19 -3.190 4.006 3.178 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.794 6.475 3.183 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.764 4.957 0.730 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.862 3.256 2.209 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.733 3.541 0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.616 5.731 -0.230 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.622 7.092 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.237 6.557 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.442 3.283 3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.666 4.929 2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.481 4.639 3.719 1.00 0.00 H new ATOM 150 N CYS A 20 -4.927 6.575 2.380 1.00 0.00 N ATOM 151 CA CYS A 20 -6.027 7.450 1.954 1.00 0.00 C ATOM 152 C CYS A 20 -7.375 6.980 2.515 1.00 0.00 C ATOM 153 O CYS A 20 -8.425 7.309 1.968 1.00 0.00 O ATOM 154 CB CYS A 20 -6.098 7.505 0.423 1.00 0.00 C ATOM 155 SG CYS A 20 -6.681 5.959 -0.335 1.00 0.00 S ATOM 0 H CYS A 20 -5.222 5.697 2.807 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.824 8.446 2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.762 8.318 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.109 7.742 0.030 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.173 6.211 -1.511 1.00 0.00 H new ATOM 160 N LEU A 21 -7.335 6.205 3.603 1.00 0.00 N ATOM 161 CA LEU A 21 -8.549 5.732 4.286 1.00 0.00 C ATOM 162 C LEU A 21 -9.498 4.967 3.351 1.00 0.00 C ATOM 163 O LEU A 21 -10.707 4.937 3.576 1.00 0.00 O ATOM 164 CB LEU A 21 -9.286 6.914 4.938 1.00 0.00 C ATOM 165 CG LEU A 21 -8.493 7.663 6.020 1.00 0.00 C ATOM 166 CD1 LEU A 21 -9.313 8.811 6.598 1.00 0.00 C ATOM 167 CD2 LEU A 21 -8.045 6.707 7.124 1.00 0.00 C ATOM 0 H LEU A 21 -6.467 5.888 4.035 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.227 5.030 5.055 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.564 7.623 4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.212 6.545 5.379 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.602 8.085 5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.730 9.326 7.362 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.569 9.512 5.803 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.227 8.417 7.043 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.485 7.260 7.879 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.920 6.248 7.585 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.410 5.931 6.697 1.00 0.00 H new ATOM 179 N GLU A 22 -8.945 4.324 2.324 1.00 0.00 N ATOM 180 CA GLU A 22 -9.746 3.509 1.403 1.00 0.00 C ATOM 181 C GLU A 22 -9.791 2.064 1.883 1.00 0.00 C ATOM 182 O GLU A 22 -9.228 1.736 2.924 1.00 0.00 O ATOM 183 CB GLU A 22 -9.169 3.555 -0.020 1.00 0.00 C ATOM 184 CG GLU A 22 -9.503 4.824 -0.795 1.00 0.00 C ATOM 185 CD GLU A 22 -9.010 4.765 -2.234 1.00 0.00 C ATOM 186 OE1 GLU A 22 -9.342 3.787 -2.938 1.00 0.00 O ATOM 187 OE2 GLU A 22 -8.300 5.693 -2.673 1.00 0.00 O ATOM 0 H GLU A 22 -7.949 4.349 2.106 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.755 3.920 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.085 3.454 0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.541 2.695 -0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.582 4.978 -0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.055 5.682 -0.294 1.00 0.00 H new ATOM 194 N ASP A 23 -10.447 1.206 1.113 1.00 0.00 N ATOM 195 CA ASP A 23 -10.488 -0.225 1.409 1.00 0.00 C ATOM 196 C ASP A 23 -9.354 -0.950 0.694 1.00 0.00 C ATOM 197 O ASP A 23 -8.869 -0.497 -0.348 1.00 0.00 O ATOM 198 CB ASP A 23 -11.838 -0.828 0.988 1.00 0.00 C ATOM 199 CG ASP A 23 -11.850 -2.352 1.062 1.00 0.00 C ATOM 200 OD1 ASP A 23 -11.915 -2.902 2.184 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.782 -3.007 -0.005 1.00 0.00 O ATOM 0 H ASP A 23 -10.961 1.475 0.274 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.367 -0.351 2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.625 -0.431 1.629 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.069 -0.516 -0.030 1.00 0.00 H new ATOM 206 N ILE A 24 -8.913 -2.052 1.288 1.00 0.00 N ATOM 207 CA ILE A 24 -7.946 -2.949 0.688 1.00 0.00 C ATOM 208 C ILE A 24 -8.315 -4.382 1.058 1.00 0.00 C ATOM 209 O ILE A 24 -8.257 -4.767 2.225 1.00 0.00 O ATOM 210 CB ILE A 24 -6.503 -2.623 1.159 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.944 -1.417 0.387 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.591 -3.835 1.017 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.534 -1.039 0.776 1.00 0.00 C ATOM 0 H ILE A 24 -9.224 -2.348 2.213 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.969 -2.824 -0.395 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.542 -2.363 2.217 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.969 -1.638 -0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.597 -0.560 0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.587 -3.577 1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.978 -4.654 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.555 -4.142 -0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.212 -0.180 0.187 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.505 -0.784 1.835 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.867 -1.880 0.586 1.00 0.00 H new ATOM 225 N HIS A 25 -8.734 -5.157 0.072 1.00 0.00 N ATOM 226 CA HIS A 25 -9.166 -6.526 0.320 1.00 0.00 C ATOM 227 C HIS A 25 -7.981 -7.481 0.205 1.00 0.00 C ATOM 228 O HIS A 25 -7.035 -7.217 -0.539 1.00 0.00 O ATOM 229 CB HIS A 25 -10.284 -6.922 -0.657 1.00 0.00 C ATOM 230 CG HIS A 25 -11.065 -8.121 -0.209 1.00 0.00 C ATOM 231 ND1 HIS A 25 -12.013 -8.064 0.789 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.033 -9.412 -0.616 1.00 0.00 C ATOM 233 CE1 HIS A 25 -12.527 -9.261 0.977 1.00 0.00 C ATOM 234 NE2 HIS A 25 -11.951 -10.099 0.136 1.00 0.00 N ATOM 0 H HIS A 25 -8.785 -4.865 -0.904 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.563 -6.591 1.333 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.964 -6.079 -0.781 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.847 -7.126 -1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.402 -9.824 -1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.291 -9.514 1.697 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -12.155 -11.095 0.058 1.00 0.00 H new ATOM 243 N THR A 26 -8.047 -8.586 0.948 1.00 0.00 N ATOM 244 CA THR A 26 -6.969 -9.576 0.999 1.00 0.00 C ATOM 245 C THR A 26 -6.563 -10.059 -0.399 1.00 0.00 C ATOM 246 O THR A 26 -5.430 -10.505 -0.610 1.00 0.00 O ATOM 247 CB THR A 26 -7.391 -10.787 1.861 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.956 -10.318 3.096 1.00 0.00 O ATOM 249 CG2 THR A 26 -6.204 -11.702 2.157 1.00 0.00 C ATOM 0 H THR A 26 -8.850 -8.821 1.532 1.00 0.00 H new ATOM 0 HA THR A 26 -6.106 -9.086 1.449 1.00 0.00 H new ATOM 0 HB THR A 26 -8.130 -11.362 1.303 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.226 -11.084 3.644 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.536 -12.543 2.765 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.788 -12.073 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.440 -11.143 2.697 1.00 0.00 H new ATOM 257 N SER A 27 -7.492 -9.974 -1.348 1.00 0.00 N ATOM 258 CA SER A 27 -7.220 -10.344 -2.730 1.00 0.00 C ATOM 259 C SER A 27 -6.175 -9.405 -3.337 1.00 0.00 C ATOM 260 O SER A 27 -6.511 -8.369 -3.923 1.00 0.00 O ATOM 261 CB SER A 27 -8.520 -10.321 -3.545 1.00 0.00 C ATOM 262 OG SER A 27 -9.207 -9.090 -3.377 1.00 0.00 O ATOM 0 H SER A 27 -8.445 -9.650 -1.181 1.00 0.00 H new ATOM 0 HA SER A 27 -6.817 -11.357 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.294 -10.474 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.162 -11.145 -3.234 1.00 0.00 H new ATOM 0 HG SER A 27 -8.582 -8.346 -3.507 1.00 0.00 H new ATOM 268 N ARG A 28 -4.905 -9.774 -3.191 1.00 0.00 N ATOM 269 CA ARG A 28 -3.794 -8.930 -3.631 1.00 0.00 C ATOM 270 C ARG A 28 -3.580 -9.007 -5.145 1.00 0.00 C ATOM 271 O ARG A 28 -2.518 -8.648 -5.653 1.00 0.00 O ATOM 272 CB ARG A 28 -2.507 -9.277 -2.851 1.00 0.00 C ATOM 273 CG ARG A 28 -2.146 -10.767 -2.787 1.00 0.00 C ATOM 274 CD ARG A 28 -1.507 -11.281 -4.073 1.00 0.00 C ATOM 275 NE ARG A 28 -0.968 -12.634 -3.904 1.00 0.00 N ATOM 276 CZ ARG A 28 -0.394 -13.346 -4.874 1.00 0.00 C ATOM 277 NH1 ARG A 28 -0.292 -12.852 -6.103 1.00 0.00 N ATOM 278 NH2 ARG A 28 0.087 -14.554 -4.608 1.00 0.00 N ATOM 0 H ARG A 28 -4.617 -10.657 -2.769 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.054 -7.895 -3.409 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.674 -8.740 -3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.610 -8.903 -1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.461 -10.934 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.047 -11.345 -2.579 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.247 -11.281 -4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.708 -10.606 -4.378 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.037 -13.060 -2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.654 -11.921 -6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.149 -13.403 -6.839 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.017 -14.934 -3.664 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.527 -15.102 -5.347 1.00 0.00 H new ATOM 292 N VAL A 29 -4.602 -9.465 -5.863 1.00 0.00 N ATOM 293 CA VAL A 29 -4.594 -9.433 -7.319 1.00 0.00 C ATOM 294 C VAL A 29 -4.788 -7.992 -7.805 1.00 0.00 C ATOM 295 O VAL A 29 -4.277 -7.598 -8.855 1.00 0.00 O ATOM 296 CB VAL A 29 -5.697 -10.351 -7.911 1.00 0.00 C ATOM 297 CG1 VAL A 29 -7.089 -9.917 -7.451 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.612 -10.394 -9.437 1.00 0.00 C ATOM 0 H VAL A 29 -5.448 -9.864 -5.456 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.630 -9.807 -7.664 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.525 -11.360 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.838 -10.580 -7.883 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.145 -9.966 -6.364 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.278 -8.894 -7.778 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.395 -11.044 -9.827 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.742 -9.388 -9.837 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.638 -10.780 -9.736 1.00 0.00 H new ATOM 308 N VAL A 30 -5.526 -7.207 -7.018 1.00 0.00 N ATOM 309 CA VAL A 30 -5.751 -5.793 -7.321 1.00 0.00 C ATOM 310 C VAL A 30 -4.847 -4.911 -6.457 1.00 0.00 C ATOM 311 O VAL A 30 -4.316 -3.899 -6.924 1.00 0.00 O ATOM 312 CB VAL A 30 -7.238 -5.391 -7.110 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.672 -5.604 -5.658 1.00 0.00 C ATOM 314 CG2 VAL A 30 -7.479 -3.944 -7.546 1.00 0.00 C ATOM 0 H VAL A 30 -5.980 -7.529 -6.163 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.506 -5.641 -8.372 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.849 -6.041 -7.736 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.716 -5.313 -5.544 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.557 -6.655 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.052 -4.995 -5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.526 -3.686 -7.389 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.849 -3.277 -6.958 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.234 -3.837 -8.603 1.00 0.00 H new ATOM 324 N ALA A 31 -4.671 -5.309 -5.199 1.00 0.00 N ATOM 325 CA ALA A 31 -3.831 -4.569 -4.265 1.00 0.00 C ATOM 326 C ALA A 31 -2.363 -4.943 -4.454 1.00 0.00 C ATOM 327 O ALA A 31 -1.958 -6.068 -4.157 1.00 0.00 O ATOM 328 CB ALA A 31 -4.276 -4.836 -2.829 1.00 0.00 C ATOM 0 H ALA A 31 -5.102 -6.144 -4.803 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.939 -3.503 -4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.641 -4.278 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.312 -4.520 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.194 -5.902 -2.615 1.00 0.00 H new ATOM 334 N HIS A 32 -1.576 -4.000 -4.960 1.00 0.00 N ATOM 335 CA HIS A 32 -0.155 -4.225 -5.198 1.00 0.00 C ATOM 336 C HIS A 32 0.568 -4.455 -3.876 1.00 0.00 C ATOM 337 O HIS A 32 0.358 -3.718 -2.909 1.00 0.00 O ATOM 338 CB HIS A 32 0.465 -3.029 -5.936 1.00 0.00 C ATOM 339 CG HIS A 32 1.890 -3.248 -6.358 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.257 -3.552 -7.652 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.042 -3.198 -5.649 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.569 -3.677 -7.718 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.070 -3.468 -6.516 1.00 0.00 N ATOM 0 H HIS A 32 -1.901 -3.067 -5.215 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.046 -5.112 -5.822 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.135 -2.808 -6.819 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.418 -2.152 -5.291 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.135 -2.985 -4.594 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.137 -3.911 -8.606 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.060 -3.502 -6.271 1.00 0.00 H new ATOM 352 N VAL A 33 1.410 -5.481 -3.835 1.00 0.00 N ATOM 353 CA VAL A 33 2.156 -5.814 -2.629 1.00 0.00 C ATOM 354 C VAL A 33 3.524 -5.125 -2.618 1.00 0.00 C ATOM 355 O VAL A 33 4.319 -5.274 -3.548 1.00 0.00 O ATOM 356 CB VAL A 33 2.331 -7.351 -2.474 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.063 -7.955 -3.675 1.00 0.00 C ATOM 358 CG2 VAL A 33 3.048 -7.689 -1.165 1.00 0.00 C ATOM 0 H VAL A 33 1.593 -6.098 -4.626 1.00 0.00 H new ATOM 0 HA VAL A 33 1.576 -5.449 -1.781 1.00 0.00 H new ATOM 0 HB VAL A 33 1.337 -7.796 -2.440 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.168 -9.031 -3.534 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.492 -7.763 -4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.051 -7.503 -3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.159 -8.770 -1.079 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.033 -7.222 -1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.464 -7.316 -0.324 1.00 0.00 H new ATOM 368 N LEU A 34 3.762 -4.333 -1.578 1.00 0.00 N ATOM 369 CA LEU A 34 5.072 -3.739 -1.332 1.00 0.00 C ATOM 370 C LEU A 34 6.071 -4.834 -0.962 1.00 0.00 C ATOM 371 O LEU A 34 5.681 -5.873 -0.427 1.00 0.00 O ATOM 372 CB LEU A 34 5.002 -2.712 -0.186 1.00 0.00 C ATOM 373 CG LEU A 34 4.190 -1.438 -0.464 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.191 -0.524 0.760 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.742 -0.698 -1.681 1.00 0.00 C ATOM 0 H LEU A 34 3.056 -4.085 -0.885 1.00 0.00 H new ATOM 0 HA LEU A 34 5.394 -3.231 -2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.578 -3.204 0.689 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.019 -2.420 0.074 1.00 0.00 H new ATOM 0 HG LEU A 34 3.162 -1.730 -0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.611 0.373 0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.747 -1.049 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.216 -0.244 1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.152 0.201 -1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.780 -0.420 -1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.689 -1.346 -2.556 1.00 0.00 H new ATOM 387 N PRO A 35 7.375 -4.604 -1.192 1.00 0.00 N ATOM 388 CA PRO A 35 8.411 -5.597 -0.875 1.00 0.00 C ATOM 389 C PRO A 35 8.498 -5.865 0.630 1.00 0.00 C ATOM 390 O PRO A 35 9.119 -6.835 1.068 1.00 0.00 O ATOM 391 CB PRO A 35 9.703 -4.953 -1.400 1.00 0.00 C ATOM 392 CG PRO A 35 9.415 -3.489 -1.447 1.00 0.00 C ATOM 393 CD PRO A 35 7.948 -3.369 -1.766 1.00 0.00 C ATOM 0 HA PRO A 35 8.207 -6.569 -1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.546 -5.168 -0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.962 -5.336 -2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.648 -3.014 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.022 -2.995 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.510 -2.476 -1.319 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.773 -3.306 -2.840 1.00 0.00 H new ATOM 401 N CYS A 36 7.851 -5.005 1.413 1.00 0.00 N ATOM 402 CA CYS A 36 7.846 -5.121 2.870 1.00 0.00 C ATOM 403 C CYS A 36 6.534 -5.753 3.357 1.00 0.00 C ATOM 404 O CYS A 36 6.202 -5.688 4.542 1.00 0.00 O ATOM 405 CB CYS A 36 8.047 -3.736 3.490 1.00 0.00 C ATOM 406 SG CYS A 36 8.287 -3.722 5.294 1.00 0.00 S ATOM 0 H CYS A 36 7.318 -4.211 1.058 1.00 0.00 H new ATOM 0 HA CYS A 36 8.663 -5.771 3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.912 -3.268 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.181 -3.119 3.250 1.00 0.00 H new ATOM 0 HG CYS A 36 7.483 -4.582 5.845 1.00 0.00 H new ATOM 411 N GLY A 37 5.777 -6.335 2.422 1.00 0.00 N ATOM 412 CA GLY A 37 4.623 -7.157 2.779 1.00 0.00 C ATOM 413 C GLY A 37 3.343 -6.372 3.028 1.00 0.00 C ATOM 414 O GLY A 37 2.405 -6.893 3.638 1.00 0.00 O ATOM 0 H GLY A 37 5.943 -6.252 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.444 -7.876 1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.864 -7.729 3.675 1.00 0.00 H new ATOM 418 N HIS A 38 3.288 -5.124 2.570 1.00 0.00 N ATOM 419 CA HIS A 38 2.072 -4.310 2.715 1.00 0.00 C ATOM 420 C HIS A 38 1.323 -4.236 1.395 1.00 0.00 C ATOM 421 O HIS A 38 1.916 -4.412 0.340 1.00 0.00 O ATOM 422 CB HIS A 38 2.415 -2.900 3.192 1.00 0.00 C ATOM 423 CG HIS A 38 3.314 -2.882 4.378 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.084 -3.585 5.537 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.484 -2.238 4.557 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.105 -3.350 6.367 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.982 -2.535 5.811 1.00 0.00 N ATOM 0 H HIS A 38 4.060 -4.653 2.099 1.00 0.00 H new ATOM 0 HA HIS A 38 1.436 -4.786 3.461 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.889 -2.354 2.377 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.493 -2.372 3.436 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.278 -4.180 5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.958 -1.591 3.834 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.200 -3.770 7.358 1.00 0.00 H new ATOM 435 N LEU A 39 0.024 -3.980 1.454 1.00 0.00 N ATOM 436 CA LEU A 39 -0.802 -3.897 0.259 1.00 0.00 C ATOM 437 C LEU A 39 -1.293 -2.469 0.023 1.00 0.00 C ATOM 438 O LEU A 39 -1.561 -1.727 0.972 1.00 0.00 O ATOM 439 CB LEU A 39 -1.989 -4.849 0.402 1.00 0.00 C ATOM 440 CG LEU A 39 -1.623 -6.341 0.429 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.855 -7.197 0.718 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.975 -6.755 -0.889 1.00 0.00 C ATOM 0 H LEU A 39 -0.484 -3.825 2.325 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.201 -4.185 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.523 -4.604 1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.678 -4.674 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.904 -6.503 1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.572 -8.249 0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.271 -6.920 1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.602 -7.033 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.722 -7.815 -0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.671 -6.576 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.069 -6.171 -1.048 1.00 0.00 H new ATOM 454 N LEU A 40 -1.387 -2.092 -1.251 1.00 0.00 N ATOM 455 CA LEU A 40 -1.927 -0.797 -1.665 1.00 0.00 C ATOM 456 C LEU A 40 -2.285 -0.822 -3.154 1.00 0.00 C ATOM 457 O LEU A 40 -1.693 -1.568 -3.929 1.00 0.00 O ATOM 458 CB LEU A 40 -0.938 0.357 -1.361 1.00 0.00 C ATOM 459 CG LEU A 40 0.562 -0.003 -1.343 1.00 0.00 C ATOM 460 CD1 LEU A 40 1.017 -0.580 -2.679 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.393 1.224 -0.974 1.00 0.00 C ATOM 0 H LEU A 40 -1.089 -2.679 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.833 -0.613 -1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.091 1.141 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.198 0.781 -0.391 1.00 0.00 H new ATOM 0 HG LEU A 40 0.714 -0.773 -0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.079 -0.822 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.449 -1.484 -2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.849 0.153 -3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.450 0.958 -0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.224 2.012 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.099 1.579 0.014 1.00 0.00 H new ATOM 473 N HIS A 41 -3.271 -0.015 -3.545 1.00 0.00 N ATOM 474 CA HIS A 41 -3.678 0.079 -4.952 1.00 0.00 C ATOM 475 C HIS A 41 -2.599 0.773 -5.787 1.00 0.00 C ATOM 476 O HIS A 41 -1.728 1.452 -5.237 1.00 0.00 O ATOM 477 CB HIS A 41 -5.029 0.815 -5.106 1.00 0.00 C ATOM 478 CG HIS A 41 -5.507 1.513 -3.875 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.289 0.936 -2.903 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.254 2.765 -3.452 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.468 1.843 -1.933 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.851 2.978 -2.216 1.00 0.00 N ATOM 0 H HIS A 41 -3.803 0.582 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 41 -3.806 -0.939 -5.321 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.939 1.546 -5.909 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.786 0.094 -5.415 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.673 3.496 -3.994 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.043 1.669 -1.035 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.820 3.826 -1.650 1.00 0.00 H new ATOM 490 N ARG A 42 -2.691 0.611 -7.112 1.00 0.00 N ATOM 491 CA ARG A 42 -1.680 1.107 -8.059 1.00 0.00 C ATOM 492 C ARG A 42 -1.305 2.567 -7.792 1.00 0.00 C ATOM 493 O ARG A 42 -0.137 2.880 -7.564 1.00 0.00 O ATOM 494 CB ARG A 42 -2.193 0.973 -9.499 1.00 0.00 C ATOM 495 CG ARG A 42 -2.554 -0.452 -9.907 1.00 0.00 C ATOM 496 CD ARG A 42 -1.336 -1.368 -9.935 1.00 0.00 C ATOM 497 NE ARG A 42 -0.313 -0.905 -10.876 1.00 0.00 N ATOM 498 CZ ARG A 42 -0.332 -1.152 -12.189 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.358 -1.792 -12.740 1.00 0.00 N ATOM 500 NH2 ARG A 42 0.669 -0.735 -12.954 1.00 0.00 N ATOM 0 H ARG A 42 -3.471 0.131 -7.561 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.787 0.498 -7.920 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.072 1.607 -9.620 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.431 1.352 -10.180 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.291 -0.852 -9.211 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.020 -0.439 -10.892 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.906 -1.428 -8.935 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.648 -2.376 -10.208 1.00 0.00 H new ATOM 0 HE ARG A 42 0.464 -0.359 -10.505 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.139 -2.099 -12.160 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.365 -1.977 -13.743 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.450 -0.227 -12.539 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.657 -0.922 -13.957 1.00 0.00 H new ATOM 514 N THR A 43 -2.300 3.451 -7.823 1.00 0.00 N ATOM 515 CA THR A 43 -2.076 4.878 -7.593 1.00 0.00 C ATOM 516 C THR A 43 -1.319 5.099 -6.286 1.00 0.00 C ATOM 517 O THR A 43 -0.234 5.681 -6.263 1.00 0.00 O ATOM 518 CB THR A 43 -3.417 5.643 -7.535 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.273 5.044 -6.546 1.00 0.00 O ATOM 520 CG2 THR A 43 -4.117 5.632 -8.890 1.00 0.00 C ATOM 0 H THR A 43 -3.273 3.204 -8.006 1.00 0.00 H new ATOM 0 HA THR A 43 -1.483 5.257 -8.425 1.00 0.00 H new ATOM 0 HB THR A 43 -3.207 6.678 -7.266 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.122 5.532 -6.510 1.00 0.00 H new ATOM 0 HG21 THR A 43 -5.058 6.178 -8.818 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.478 6.107 -9.634 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.317 4.603 -9.188 1.00 0.00 H new ATOM 528 N CYS A 44 -1.899 4.593 -5.208 1.00 0.00 N ATOM 529 CA CYS A 44 -1.322 4.707 -3.871 1.00 0.00 C ATOM 530 C CYS A 44 0.077 4.092 -3.805 1.00 0.00 C ATOM 531 O CYS A 44 0.894 4.490 -2.974 1.00 0.00 O ATOM 532 CB CYS A 44 -2.250 4.039 -2.854 1.00 0.00 C ATOM 533 SG CYS A 44 -3.118 5.190 -1.743 1.00 0.00 S ATOM 0 H CYS A 44 -2.786 4.090 -5.233 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.222 5.766 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.991 3.448 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.665 3.345 -2.250 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.790 4.515 -0.858 1.00 0.00 H new ATOM 538 N TYR A 45 0.345 3.120 -4.677 1.00 0.00 N ATOM 539 CA TYR A 45 1.661 2.494 -4.749 1.00 0.00 C ATOM 540 C TYR A 45 2.685 3.506 -5.240 1.00 0.00 C ATOM 541 O TYR A 45 3.746 3.671 -4.638 1.00 0.00 O ATOM 542 CB TYR A 45 1.628 1.266 -5.675 1.00 0.00 C ATOM 543 CG TYR A 45 2.995 0.670 -5.972 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.792 0.161 -4.951 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.485 0.607 -7.273 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.032 -0.390 -5.218 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.725 0.059 -7.545 1.00 0.00 C ATOM 548 CZ TYR A 45 5.494 -0.438 -6.514 1.00 0.00 C ATOM 549 OH TYR A 45 6.726 -0.993 -6.782 1.00 0.00 O ATOM 0 H TYR A 45 -0.334 2.750 -5.343 1.00 0.00 H new ATOM 0 HA TYR A 45 1.946 2.157 -3.752 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.001 0.499 -5.220 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.155 1.547 -6.616 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.436 0.197 -3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.886 0.993 -8.085 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.636 -0.781 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.090 0.020 -8.561 1.00 0.00 H new ATOM 0 HH TYR A 45 6.902 -0.950 -7.745 1.00 0.00 H new ATOM 559 N GLU A 46 2.351 4.191 -6.329 1.00 0.00 N ATOM 560 CA GLU A 46 3.227 5.208 -6.889 1.00 0.00 C ATOM 561 C GLU A 46 3.401 6.362 -5.906 1.00 0.00 C ATOM 562 O GLU A 46 4.512 6.847 -5.701 1.00 0.00 O ATOM 563 CB GLU A 46 2.676 5.724 -8.223 1.00 0.00 C ATOM 564 CG GLU A 46 2.624 4.664 -9.318 1.00 0.00 C ATOM 565 CD GLU A 46 2.350 5.256 -10.692 1.00 0.00 C ATOM 566 OE1 GLU A 46 3.296 5.799 -11.305 1.00 0.00 O ATOM 567 OE2 GLU A 46 1.200 5.169 -11.171 1.00 0.00 O ATOM 0 H GLU A 46 1.478 4.058 -6.840 1.00 0.00 H new ATOM 0 HA GLU A 46 4.202 4.755 -7.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.672 6.118 -8.063 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.294 6.555 -8.564 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.571 4.124 -9.341 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.848 3.937 -9.078 1.00 0.00 H new ATOM 574 N GLU A 47 2.293 6.781 -5.296 1.00 0.00 N ATOM 575 CA GLU A 47 2.297 7.860 -4.308 1.00 0.00 C ATOM 576 C GLU A 47 3.243 7.541 -3.145 1.00 0.00 C ATOM 577 O GLU A 47 4.126 8.334 -2.812 1.00 0.00 O ATOM 578 CB GLU A 47 0.873 8.081 -3.776 1.00 0.00 C ATOM 579 CG GLU A 47 -0.131 8.514 -4.840 1.00 0.00 C ATOM 580 CD GLU A 47 0.139 9.908 -5.377 1.00 0.00 C ATOM 581 OE1 GLU A 47 -0.222 10.891 -4.697 1.00 0.00 O ATOM 582 OE2 GLU A 47 0.702 10.034 -6.485 1.00 0.00 O ATOM 0 H GLU A 47 1.370 6.384 -5.472 1.00 0.00 H new ATOM 0 HA GLU A 47 2.651 8.769 -4.795 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.522 7.158 -3.315 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.903 8.837 -2.992 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.108 7.802 -5.665 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.136 8.481 -4.419 1.00 0.00 H new ATOM 589 N MET A 48 3.057 6.367 -2.542 1.00 0.00 N ATOM 590 CA MET A 48 3.844 5.959 -1.379 1.00 0.00 C ATOM 591 C MET A 48 5.310 5.775 -1.760 1.00 0.00 C ATOM 592 O MET A 48 6.206 6.337 -1.122 1.00 0.00 O ATOM 593 CB MET A 48 3.274 4.661 -0.782 1.00 0.00 C ATOM 594 CG MET A 48 4.009 4.160 0.461 1.00 0.00 C ATOM 595 SD MET A 48 5.645 3.484 0.097 1.00 0.00 S ATOM 596 CE MET A 48 6.272 3.191 1.749 1.00 0.00 C ATOM 0 H MET A 48 2.365 5.680 -2.841 1.00 0.00 H new ATOM 0 HA MET A 48 3.784 6.745 -0.626 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.226 4.822 -0.529 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.302 3.882 -1.544 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.112 4.981 1.170 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.406 3.393 0.947 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.277 2.773 1.688 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.303 4.132 2.298 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.618 2.490 2.267 1.00 0.00 H new ATOM 606 N LEU A 49 5.541 5.004 -2.820 1.00 0.00 N ATOM 607 CA LEU A 49 6.894 4.692 -3.273 1.00 0.00 C ATOM 608 C LEU A 49 7.627 5.964 -3.705 1.00 0.00 C ATOM 609 O LEU A 49 8.853 6.057 -3.590 1.00 0.00 O ATOM 610 CB LEU A 49 6.844 3.677 -4.424 1.00 0.00 C ATOM 611 CG LEU A 49 8.208 3.165 -4.911 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.959 2.478 -3.772 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.037 2.217 -6.099 1.00 0.00 C ATOM 0 H LEU A 49 4.804 4.582 -3.384 1.00 0.00 H new ATOM 0 HA LEU A 49 7.446 4.251 -2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.246 2.822 -4.107 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.325 4.134 -5.266 1.00 0.00 H new ATOM 0 HG LEU A 49 8.798 4.020 -5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.923 2.121 -4.135 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.117 3.188 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.374 1.634 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.015 1.866 -6.428 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.428 1.364 -5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.546 2.744 -6.917 1.00 0.00 H new ATOM 625 N LYS A 50 6.869 6.938 -4.200 1.00 0.00 N ATOM 626 CA LYS A 50 7.421 8.240 -4.572 1.00 0.00 C ATOM 627 C LYS A 50 8.011 8.929 -3.351 1.00 0.00 C ATOM 628 O LYS A 50 9.164 9.364 -3.360 1.00 0.00 O ATOM 629 CB LYS A 50 6.318 9.120 -5.168 1.00 0.00 C ATOM 630 CG LYS A 50 6.715 10.580 -5.355 1.00 0.00 C ATOM 631 CD LYS A 50 5.515 11.433 -5.742 1.00 0.00 C ATOM 632 CE LYS A 50 5.883 12.903 -5.880 1.00 0.00 C ATOM 633 NZ LYS A 50 6.407 13.477 -4.609 1.00 0.00 N ATOM 0 H LYS A 50 5.864 6.851 -4.354 1.00 0.00 H new ATOM 0 HA LYS A 50 8.207 8.088 -5.312 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.023 8.709 -6.133 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.442 9.073 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.153 10.961 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.481 10.655 -6.126 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.102 11.072 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.734 11.324 -4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.633 13.015 -6.663 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.005 13.467 -6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.115 14.472 -4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.027 12.941 -3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.445 13.420 -4.604 1.00 0.00 H new ATOM 647 N GLU A 51 7.208 9.005 -2.295 1.00 0.00 N ATOM 648 CA GLU A 51 7.599 9.688 -1.069 1.00 0.00 C ATOM 649 C GLU A 51 8.740 8.940 -0.375 1.00 0.00 C ATOM 650 O GLU A 51 9.626 9.552 0.223 1.00 0.00 O ATOM 651 CB GLU A 51 6.386 9.810 -0.137 1.00 0.00 C ATOM 652 CG GLU A 51 5.202 10.557 -0.751 1.00 0.00 C ATOM 653 CD GLU A 51 5.493 12.026 -1.011 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.984 12.364 -2.111 1.00 0.00 O ATOM 655 OE2 GLU A 51 5.229 12.856 -0.116 1.00 0.00 O ATOM 0 H GLU A 51 6.274 8.597 -2.265 1.00 0.00 H new ATOM 0 HA GLU A 51 7.956 10.687 -1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.061 8.811 0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.692 10.322 0.775 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.924 10.076 -1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.344 10.475 -0.084 1.00 0.00 H new ATOM 662 N GLY A 52 8.704 7.612 -0.466 1.00 0.00 N ATOM 663 CA GLY A 52 9.763 6.781 0.089 1.00 0.00 C ATOM 664 C GLY A 52 9.879 6.900 1.599 1.00 0.00 C ATOM 665 O GLY A 52 10.943 6.652 2.166 1.00 0.00 O ATOM 0 H GLY A 52 7.953 7.092 -0.919 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.577 5.740 -0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.713 7.060 -0.366 1.00 0.00 H new ATOM 669 N TYR A 53 8.783 7.282 2.246 1.00 0.00 N ATOM 670 CA TYR A 53 8.751 7.432 3.701 1.00 0.00 C ATOM 671 C TYR A 53 8.591 6.068 4.366 1.00 0.00 C ATOM 672 O TYR A 53 8.204 5.096 3.713 1.00 0.00 O ATOM 673 CB TYR A 53 7.608 8.373 4.128 1.00 0.00 C ATOM 674 CG TYR A 53 6.212 7.845 3.823 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.735 7.794 2.520 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.374 7.394 4.840 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.473 7.313 2.234 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.109 6.909 4.561 1.00 0.00 C ATOM 679 CZ TYR A 53 3.664 6.871 3.257 1.00 0.00 C ATOM 680 OH TYR A 53 2.410 6.381 2.971 1.00 0.00 O ATOM 0 H TYR A 53 7.899 7.495 1.784 1.00 0.00 H new ATOM 0 HA TYR A 53 9.694 7.873 4.023 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.687 8.558 5.199 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.738 9.333 3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.365 8.138 1.713 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.718 7.423 5.863 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.122 7.283 1.213 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.473 6.562 5.361 1.00 0.00 H new ATOM 0 HH TYR A 53 1.967 6.110 3.802 1.00 0.00 H new ATOM 690 N ARG A 54 8.884 5.998 5.664 1.00 0.00 N ATOM 691 CA ARG A 54 8.777 4.740 6.399 1.00 0.00 C ATOM 692 C ARG A 54 7.335 4.235 6.368 1.00 0.00 C ATOM 693 O ARG A 54 6.400 4.981 6.656 1.00 0.00 O ATOM 694 CB ARG A 54 9.262 4.880 7.853 1.00 0.00 C ATOM 695 CG ARG A 54 10.743 5.255 7.984 1.00 0.00 C ATOM 696 CD ARG A 54 10.959 6.765 7.961 1.00 0.00 C ATOM 697 NE ARG A 54 10.440 7.400 9.174 1.00 0.00 N ATOM 698 CZ ARG A 54 9.905 8.621 9.226 1.00 0.00 C ATOM 699 NH1 ARG A 54 9.795 9.353 8.124 1.00 0.00 N ATOM 700 NH2 ARG A 54 9.489 9.110 10.386 1.00 0.00 N ATOM 0 H ARG A 54 9.195 6.792 6.224 1.00 0.00 H new ATOM 0 HA ARG A 54 9.425 4.014 5.907 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.660 5.638 8.354 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.089 3.939 8.375 1.00 0.00 H new ATOM 0 HG2 ARG A 54 11.138 4.847 8.914 1.00 0.00 H new ATOM 0 HG3 ARG A 54 11.305 4.797 7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 54 12.023 6.980 7.863 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.466 7.191 7.087 1.00 0.00 H new ATOM 0 HE ARG A 54 10.491 6.869 10.044 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.120 8.983 7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.385 10.286 8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.578 8.553 11.236 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.080 10.043 10.429 1.00 0.00 H new ATOM 714 N CYS A 55 7.171 2.967 6.012 1.00 0.00 N ATOM 715 CA CYS A 55 5.848 2.373 5.830 1.00 0.00 C ATOM 716 C CYS A 55 5.052 2.324 7.138 1.00 0.00 C ATOM 717 O CYS A 55 5.403 1.581 8.059 1.00 0.00 O ATOM 718 CB CYS A 55 5.977 0.969 5.241 1.00 0.00 C ATOM 719 SG CYS A 55 7.405 0.023 5.837 1.00 0.00 S ATOM 0 H CYS A 55 7.944 2.323 5.842 1.00 0.00 H new ATOM 0 HA CYS A 55 5.298 3.010 5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.069 0.410 5.467 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.040 1.050 4.156 1.00 0.00 H new ATOM 0 HG CYS A 55 7.034 -0.756 6.809 1.00 0.00 H new ATOM 724 N PRO A 56 3.939 3.086 7.219 1.00 0.00 N ATOM 725 CA PRO A 56 3.107 3.151 8.428 1.00 0.00 C ATOM 726 C PRO A 56 2.391 1.829 8.698 1.00 0.00 C ATOM 727 O PRO A 56 2.070 1.509 9.843 1.00 0.00 O ATOM 728 CB PRO A 56 2.104 4.271 8.115 1.00 0.00 C ATOM 729 CG PRO A 56 2.025 4.299 6.627 1.00 0.00 C ATOM 730 CD PRO A 56 3.405 3.944 6.140 1.00 0.00 C ATOM 0 HA PRO A 56 3.694 3.342 9.326 1.00 0.00 H new ATOM 0 HB2 PRO A 56 1.130 4.067 8.560 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.442 5.228 8.512 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.285 3.587 6.261 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.725 5.284 6.269 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.371 3.417 5.187 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.019 4.832 5.991 1.00 0.00 H new ATOM 738 N LEU A 57 2.183 1.043 7.640 1.00 0.00 N ATOM 739 CA LEU A 57 1.478 -0.230 7.755 1.00 0.00 C ATOM 740 C LEU A 57 2.278 -1.214 8.614 1.00 0.00 C ATOM 741 O LEU A 57 1.749 -2.221 9.074 1.00 0.00 O ATOM 742 CB LEU A 57 1.192 -0.838 6.369 1.00 0.00 C ATOM 743 CG LEU A 57 0.352 0.040 5.412 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.240 0.973 4.585 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.530 -0.819 4.504 1.00 0.00 C ATOM 0 H LEU A 57 2.494 1.268 6.695 1.00 0.00 H new ATOM 0 HA LEU A 57 0.522 -0.037 8.242 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.144 -1.061 5.887 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.676 -1.788 6.509 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.300 0.660 6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.618 1.576 3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.800 1.628 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.935 0.381 3.990 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.109 -0.174 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.098 -1.481 3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.209 -1.415 5.114 1.00 0.00 H new ATOM 757 N CYS A 58 3.559 -0.911 8.827 1.00 0.00 N ATOM 758 CA CYS A 58 4.407 -1.710 9.718 1.00 0.00 C ATOM 759 C CYS A 58 3.905 -1.624 11.164 1.00 0.00 C ATOM 760 O CYS A 58 4.206 -2.487 11.990 1.00 0.00 O ATOM 761 CB CYS A 58 5.874 -1.254 9.622 1.00 0.00 C ATOM 762 SG CYS A 58 6.954 -2.434 8.758 1.00 0.00 S ATOM 0 H CYS A 58 4.034 -0.118 8.395 1.00 0.00 H new ATOM 0 HA CYS A 58 4.352 -2.751 9.401 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.914 -0.295 9.106 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.261 -1.091 10.628 1.00 0.00 H new ATOM 0 HG CYS A 58 6.466 -2.686 7.580 1.00 0.00 H new