USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 299 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 13 CYS SG : rot 134:sc= -5.61! USER MOD Set 1.2: A 16 CYS SG : rot 142:sc= -6.48! USER MOD Set 1.3: A 20 CYS SG : rot -94:sc= -7.98! USER MOD Set 1.4: A 43 CYS SG : rot 169:sc= -7.73! USER MOD Set 2.1: A 34 ASN : amide:sc= -3.99 K(o=-4.1,f=-8.7!) USER MOD Set 2.2: A 37 TYR OH : rot 37:sc= -0.163 USER MOD Set 3.1: A 8 CYS SG : rot -160:sc= -8.97! USER MOD Set 3.2: A 41 CYS SG : rot -83:sc= -6.35! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 10 TYR OH : rot 127:sc= 0.486 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.652 X(o=-0.65,f=-0.47) USER MOD Single : A 30 ASN : amide:sc= -1.27 K(o=-1.3,f=-7!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-3.9!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -3.23 K(o=-3.2,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 4.964 3.906 -2.955 1.00 0.00 N ATOM 55 CA ALA A 5 5.471 3.708 -4.345 1.00 0.00 C ATOM 56 C ALA A 5 6.125 2.324 -4.496 1.00 0.00 C ATOM 57 O ALA A 5 5.858 1.622 -5.451 1.00 0.00 O ATOM 58 CB ALA A 5 6.502 4.815 -4.548 1.00 0.00 C ATOM 0 HA ALA A 5 4.669 3.752 -5.082 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.924 4.740 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.021 5.786 -4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.298 4.711 -3.810 1.00 0.00 H new ATOM 64 N PRO A 6 6.961 1.967 -3.547 1.00 0.00 N ATOM 65 CA PRO A 6 7.637 0.652 -3.596 1.00 0.00 C ATOM 66 C PRO A 6 6.636 -0.442 -3.242 1.00 0.00 C ATOM 67 O PRO A 6 6.485 -0.817 -2.096 1.00 0.00 O ATOM 68 CB PRO A 6 8.737 0.766 -2.546 1.00 0.00 C ATOM 69 CG PRO A 6 8.259 1.812 -1.591 1.00 0.00 C ATOM 70 CD PRO A 6 7.344 2.735 -2.356 1.00 0.00 C ATOM 0 HA PRO A 6 8.040 0.399 -4.577 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.898 -0.186 -2.040 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.686 1.051 -2.999 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.731 1.355 -0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.101 2.365 -1.174 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.472 3.010 -1.763 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.850 3.661 -2.627 1.00 0.00 H new ATOM 78 N THR A 7 5.942 -0.940 -4.229 1.00 0.00 N ATOM 79 CA THR A 7 4.921 -2.005 -3.997 1.00 0.00 C ATOM 80 C THR A 7 5.385 -3.021 -2.967 1.00 0.00 C ATOM 81 O THR A 7 6.510 -3.478 -2.995 1.00 0.00 O ATOM 82 CB THR A 7 4.757 -2.693 -5.347 1.00 0.00 C ATOM 83 OG1 THR A 7 5.956 -2.568 -6.102 1.00 0.00 O ATOM 84 CG2 THR A 7 3.610 -2.036 -6.089 1.00 0.00 C ATOM 0 H THR A 7 6.040 -0.650 -5.202 1.00 0.00 H new ATOM 0 HA THR A 7 3.994 -1.577 -3.615 1.00 0.00 H new ATOM 0 HB THR A 7 4.546 -3.752 -5.201 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.845 -3.013 -6.968 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.480 -2.518 -7.058 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.694 -2.138 -5.507 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.830 -0.979 -6.236 1.00 0.00 H new ATOM 92 N CYS A 8 4.512 -3.397 -2.075 1.00 0.00 N ATOM 93 CA CYS A 8 4.891 -4.410 -1.063 1.00 0.00 C ATOM 94 C CYS A 8 5.330 -5.667 -1.799 1.00 0.00 C ATOM 95 O CYS A 8 4.514 -6.495 -2.154 1.00 0.00 O ATOM 96 CB CYS A 8 3.622 -4.687 -0.257 1.00 0.00 C ATOM 97 SG CYS A 8 3.092 -3.181 0.594 1.00 0.00 S ATOM 0 H CYS A 8 3.557 -3.046 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 8 5.702 -4.081 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.830 -5.039 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.807 -5.479 0.469 1.00 0.00 H new ATOM 0 HG CYS A 8 2.299 -3.493 1.576 1.00 0.00 H new ATOM 102 N THR A 9 6.605 -5.802 -2.060 1.00 0.00 N ATOM 103 CA THR A 9 7.097 -6.996 -2.806 1.00 0.00 C ATOM 104 C THR A 9 6.251 -8.219 -2.451 1.00 0.00 C ATOM 105 O THR A 9 5.887 -8.416 -1.310 1.00 0.00 O ATOM 106 CB THR A 9 8.548 -7.176 -2.357 1.00 0.00 C ATOM 107 OG1 THR A 9 8.589 -7.330 -0.946 1.00 0.00 O ATOM 108 CG2 THR A 9 9.362 -5.945 -2.765 1.00 0.00 C ATOM 0 H THR A 9 7.327 -5.135 -1.788 1.00 0.00 H new ATOM 0 HA THR A 9 7.028 -6.873 -3.887 1.00 0.00 H new ATOM 0 HB THR A 9 8.971 -8.062 -2.830 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.518 -7.447 -0.657 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.397 -6.071 -2.446 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.328 -5.829 -3.848 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.942 -5.058 -2.292 1.00 0.00 H new ATOM 116 N TYR A 10 5.905 -9.014 -3.423 1.00 0.00 N ATOM 117 CA TYR A 10 5.046 -10.207 -3.156 1.00 0.00 C ATOM 118 C TYR A 10 5.531 -10.971 -1.911 1.00 0.00 C ATOM 119 O TYR A 10 4.752 -11.597 -1.220 1.00 0.00 O ATOM 120 CB TYR A 10 5.165 -11.067 -4.424 1.00 0.00 C ATOM 121 CG TYR A 10 4.700 -12.484 -4.150 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.579 -13.408 -3.571 1.00 0.00 C ATOM 123 CD2 TYR A 10 3.397 -12.872 -4.481 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.152 -14.717 -3.320 1.00 0.00 C ATOM 125 CE2 TYR A 10 2.970 -14.182 -4.231 1.00 0.00 C ATOM 126 CZ TYR A 10 3.848 -15.104 -3.650 1.00 0.00 C ATOM 127 OH TYR A 10 3.428 -16.396 -3.404 1.00 0.00 O ATOM 0 H TYR A 10 6.180 -8.891 -4.397 1.00 0.00 H new ATOM 0 HA TYR A 10 4.012 -9.932 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.568 -10.630 -5.224 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.199 -11.077 -4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.586 -13.110 -3.318 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.720 -12.160 -4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.829 -15.429 -2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.964 -14.481 -4.486 1.00 0.00 H new ATOM 0 HH TYR A 10 2.599 -16.377 -2.882 1.00 0.00 H new ATOM 137 N ASN A 11 6.805 -10.912 -1.612 1.00 0.00 N ATOM 138 CA ASN A 11 7.319 -11.624 -0.407 1.00 0.00 C ATOM 139 C ASN A 11 6.601 -11.094 0.828 1.00 0.00 C ATOM 140 O ASN A 11 6.557 -11.736 1.859 1.00 0.00 O ATOM 141 CB ASN A 11 8.812 -11.293 -0.347 1.00 0.00 C ATOM 142 CG ASN A 11 9.615 -12.446 -0.953 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.841 -12.484 -2.146 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.060 -13.394 -0.174 1.00 0.00 N ATOM 0 H ASN A 11 7.507 -10.403 -2.149 1.00 0.00 H new ATOM 0 HA ASN A 11 7.154 -12.701 -0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.013 -10.370 -0.891 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.117 -11.127 0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.598 -14.167 -0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.870 -13.362 0.828 1.00 0.00 H new ATOM 151 N GLU A 12 6.024 -9.927 0.724 1.00 0.00 N ATOM 152 CA GLU A 12 5.294 -9.359 1.880 1.00 0.00 C ATOM 153 C GLU A 12 4.162 -10.312 2.277 1.00 0.00 C ATOM 154 O GLU A 12 4.016 -10.672 3.428 1.00 0.00 O ATOM 155 CB GLU A 12 4.746 -8.017 1.393 1.00 0.00 C ATOM 156 CG GLU A 12 5.907 -7.046 1.167 1.00 0.00 C ATOM 157 CD GLU A 12 6.492 -6.627 2.517 1.00 0.00 C ATOM 158 OE1 GLU A 12 5.738 -6.129 3.338 1.00 0.00 O ATOM 159 OE2 GLU A 12 7.683 -6.812 2.708 1.00 0.00 O ATOM 0 H GLU A 12 6.030 -9.346 -0.115 1.00 0.00 H new ATOM 0 HA GLU A 12 5.926 -9.225 2.758 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.187 -8.154 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.052 -7.607 2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.676 -7.518 0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.560 -6.169 0.621 1.00 0.00 H new ATOM 166 N CYS A 13 3.375 -10.742 1.322 1.00 0.00 N ATOM 167 CA CYS A 13 2.271 -11.696 1.638 1.00 0.00 C ATOM 168 C CYS A 13 2.877 -13.010 2.142 1.00 0.00 C ATOM 169 O CYS A 13 2.593 -13.460 3.233 1.00 0.00 O ATOM 170 CB CYS A 13 1.535 -11.927 0.314 1.00 0.00 C ATOM 171 SG CYS A 13 0.976 -10.346 -0.372 1.00 0.00 S ATOM 0 H CYS A 13 3.450 -10.474 0.341 1.00 0.00 H new ATOM 0 HA CYS A 13 1.598 -11.316 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.195 -12.427 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.681 -12.585 0.474 1.00 0.00 H new ATOM 0 HG CYS A 13 1.265 -10.296 -1.639 1.00 0.00 H new ATOM 176 N ARG A 14 3.725 -13.614 1.347 1.00 0.00 N ATOM 177 CA ARG A 14 4.382 -14.894 1.754 1.00 0.00 C ATOM 178 C ARG A 14 3.347 -15.919 2.232 1.00 0.00 C ATOM 179 O ARG A 14 2.862 -15.859 3.345 1.00 0.00 O ATOM 180 CB ARG A 14 5.327 -14.502 2.889 1.00 0.00 C ATOM 181 CG ARG A 14 6.069 -15.740 3.394 1.00 0.00 C ATOM 182 CD ARG A 14 5.312 -16.344 4.582 1.00 0.00 C ATOM 183 NE ARG A 14 6.321 -16.457 5.670 1.00 0.00 N ATOM 184 CZ ARG A 14 6.175 -17.360 6.602 1.00 0.00 C ATOM 185 NH1 ARG A 14 5.251 -17.214 7.513 1.00 0.00 N ATOM 186 NH2 ARG A 14 6.951 -18.408 6.622 1.00 0.00 N ATOM 0 H ARG A 14 3.993 -13.271 0.424 1.00 0.00 H new ATOM 0 HA ARG A 14 4.908 -15.365 0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.041 -13.756 2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.763 -14.047 3.703 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.157 -16.475 2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.082 -15.472 3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.479 -15.709 4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.895 -17.319 4.329 1.00 0.00 H new ATOM 0 HE ARG A 14 7.125 -15.830 5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.643 -16.395 7.497 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.137 -17.919 8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.672 -18.522 5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.837 -19.113 7.350 1.00 0.00 H new ATOM 200 N GLY A 15 3.012 -16.867 1.396 1.00 0.00 N ATOM 201 CA GLY A 15 2.016 -17.903 1.793 1.00 0.00 C ATOM 202 C GLY A 15 1.156 -18.271 0.583 1.00 0.00 C ATOM 203 O GLY A 15 1.325 -19.314 -0.017 1.00 0.00 O ATOM 0 H GLY A 15 3.387 -16.968 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.527 -18.788 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.386 -17.528 2.600 1.00 0.00 H new ATOM 207 N CYS A 16 0.235 -17.419 0.223 1.00 0.00 N ATOM 208 CA CYS A 16 -0.645 -17.704 -0.948 1.00 0.00 C ATOM 209 C CYS A 16 0.195 -17.976 -2.200 1.00 0.00 C ATOM 210 O CYS A 16 1.404 -17.844 -2.189 1.00 0.00 O ATOM 211 CB CYS A 16 -1.478 -16.433 -1.125 1.00 0.00 C ATOM 212 SG CYS A 16 -0.384 -15.002 -1.326 1.00 0.00 S ATOM 0 H CYS A 16 0.053 -16.532 0.692 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.266 -18.587 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.127 -16.531 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.125 -16.288 -0.260 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.889 -14.190 -2.207 1.00 0.00 H new ATOM 217 N ARG A 17 -0.437 -18.354 -3.280 1.00 0.00 N ATOM 218 CA ARG A 17 0.319 -18.635 -4.535 1.00 0.00 C ATOM 219 C ARG A 17 -0.301 -17.874 -5.711 1.00 0.00 C ATOM 220 O ARG A 17 -0.903 -18.457 -6.593 1.00 0.00 O ATOM 221 CB ARG A 17 0.192 -20.146 -4.743 1.00 0.00 C ATOM 222 CG ARG A 17 0.945 -20.554 -6.013 1.00 0.00 C ATOM 223 CD ARG A 17 1.866 -21.738 -5.708 1.00 0.00 C ATOM 224 NE ARG A 17 3.192 -21.127 -5.421 1.00 0.00 N ATOM 225 CZ ARG A 17 4.273 -21.634 -5.950 1.00 0.00 C ATOM 226 NH1 ARG A 17 4.301 -21.928 -7.221 1.00 0.00 N ATOM 227 NH2 ARG A 17 5.324 -21.846 -5.207 1.00 0.00 N ATOM 0 H ARG A 17 -1.447 -18.480 -3.347 1.00 0.00 H new ATOM 0 HA ARG A 17 1.360 -18.319 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.597 -20.677 -3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.858 -20.425 -4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.237 -20.824 -6.796 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.529 -19.713 -6.387 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.503 -22.312 -4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.921 -22.424 -6.554 1.00 0.00 H new ATOM 0 HE ARG A 17 3.257 -20.312 -4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.479 -21.762 -7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.145 -22.324 -7.634 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.301 -21.616 -4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.169 -22.242 -5.619 1.00 0.00 H new ATOM 241 N TYR A 18 -0.158 -16.576 -5.730 1.00 0.00 N ATOM 242 CA TYR A 18 -0.736 -15.772 -6.847 1.00 0.00 C ATOM 243 C TYR A 18 0.092 -14.499 -7.058 1.00 0.00 C ATOM 244 O TYR A 18 1.276 -14.468 -6.785 1.00 0.00 O ATOM 245 CB TYR A 18 -2.157 -15.428 -6.395 1.00 0.00 C ATOM 246 CG TYR A 18 -2.987 -16.686 -6.348 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.554 -17.192 -7.523 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.190 -17.348 -5.131 1.00 0.00 C ATOM 249 CE1 TYR A 18 -4.325 -18.359 -7.484 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.962 -18.515 -5.091 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.530 -19.020 -6.267 1.00 0.00 C ATOM 252 OH TYR A 18 -5.290 -20.172 -6.227 1.00 0.00 O ATOM 0 H TYR A 18 0.335 -16.036 -5.019 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.735 -16.312 -7.794 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.134 -14.958 -5.412 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.605 -14.709 -7.082 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.396 -16.681 -8.461 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.751 -16.959 -4.224 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.761 -18.749 -8.392 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.120 -19.026 -4.153 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.332 -20.504 -5.306 1.00 0.00 H new ATOM 262 N LYS A 19 -0.521 -13.451 -7.540 1.00 0.00 N ATOM 263 CA LYS A 19 0.229 -12.182 -7.767 1.00 0.00 C ATOM 264 C LYS A 19 -0.076 -11.190 -6.644 1.00 0.00 C ATOM 265 O LYS A 19 -1.220 -10.884 -6.369 1.00 0.00 O ATOM 266 CB LYS A 19 -0.285 -11.653 -9.107 1.00 0.00 C ATOM 267 CG LYS A 19 -0.056 -12.703 -10.199 1.00 0.00 C ATOM 268 CD LYS A 19 1.074 -12.242 -11.123 1.00 0.00 C ATOM 269 CE LYS A 19 1.575 -13.428 -11.950 1.00 0.00 C ATOM 270 NZ LYS A 19 2.822 -13.873 -11.267 1.00 0.00 N ATOM 0 H LYS A 19 -1.510 -13.419 -7.787 1.00 0.00 H new ATOM 0 HA LYS A 19 1.309 -12.331 -7.778 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.347 -11.417 -9.033 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.230 -10.728 -9.365 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.197 -13.662 -9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.971 -12.852 -10.772 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.718 -11.450 -11.782 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.891 -11.824 -10.535 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.835 -14.228 -11.982 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.772 -13.135 -12.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.226 -14.685 -11.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.510 -13.093 -11.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.602 -14.152 -10.290 1.00 0.00 H new ATOM 284 N CYS A 20 0.935 -10.687 -5.988 1.00 0.00 N ATOM 285 CA CYS A 20 0.693 -9.720 -4.880 1.00 0.00 C ATOM 286 C CYS A 20 0.895 -8.286 -5.366 1.00 0.00 C ATOM 287 O CYS A 20 1.595 -8.034 -6.327 1.00 0.00 O ATOM 288 CB CYS A 20 1.722 -10.067 -3.806 1.00 0.00 C ATOM 289 SG CYS A 20 1.085 -11.405 -2.768 1.00 0.00 S ATOM 0 H CYS A 20 1.915 -10.903 -6.171 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.327 -9.786 -4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.661 -10.369 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.936 -9.190 -3.196 1.00 0.00 H new ATOM 0 HG CYS A 20 0.498 -10.902 -1.723 1.00 0.00 H new ATOM 294 N ARG A 21 0.284 -7.349 -4.701 1.00 0.00 N ATOM 295 CA ARG A 21 0.424 -5.923 -5.100 1.00 0.00 C ATOM 296 C ARG A 21 -0.076 -5.039 -3.969 1.00 0.00 C ATOM 297 O ARG A 21 -0.931 -5.425 -3.199 1.00 0.00 O ATOM 298 CB ARG A 21 -0.453 -5.762 -6.336 1.00 0.00 C ATOM 299 CG ARG A 21 0.275 -4.905 -7.372 1.00 0.00 C ATOM 300 CD ARG A 21 -0.697 -4.521 -8.488 1.00 0.00 C ATOM 301 NE ARG A 21 0.161 -4.278 -9.680 1.00 0.00 N ATOM 302 CZ ARG A 21 -0.030 -3.220 -10.417 1.00 0.00 C ATOM 303 NH1 ARG A 21 -1.061 -3.158 -11.215 1.00 0.00 N ATOM 304 NH2 ARG A 21 0.809 -2.222 -10.356 1.00 0.00 N ATOM 0 H ARG A 21 -0.313 -7.512 -3.890 1.00 0.00 H new ATOM 0 HA ARG A 21 1.456 -5.642 -5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.688 -6.739 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.400 -5.296 -6.064 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.677 -4.008 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.121 -5.455 -7.785 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.417 -5.318 -8.676 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.268 -3.631 -8.225 1.00 0.00 H new ATOM 0 HE ARG A 21 0.899 -4.940 -9.920 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.717 -3.937 -11.262 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.210 -2.330 -11.792 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.614 -2.270 -9.732 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.660 -1.394 -10.933 1.00 0.00 H new ATOM 318 N ALA A 22 0.453 -3.862 -3.857 1.00 0.00 N ATOM 319 CA ALA A 22 0.012 -2.957 -2.768 1.00 0.00 C ATOM 320 C ALA A 22 -0.508 -1.649 -3.362 1.00 0.00 C ATOM 321 O ALA A 22 0.110 -1.059 -4.225 1.00 0.00 O ATOM 322 CB ALA A 22 1.269 -2.741 -1.933 1.00 0.00 C ATOM 0 H ALA A 22 1.173 -3.485 -4.473 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.803 -3.361 -2.168 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.041 -2.080 -1.097 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.622 -3.699 -1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.044 -2.289 -2.552 1.00 0.00 H new ATOM 328 N GLU A 23 -1.655 -1.204 -2.921 1.00 0.00 N ATOM 329 CA GLU A 23 -2.226 0.055 -3.483 1.00 0.00 C ATOM 330 C GLU A 23 -2.896 0.888 -2.387 1.00 0.00 C ATOM 331 O GLU A 23 -3.084 0.437 -1.274 1.00 0.00 O ATOM 332 CB GLU A 23 -3.262 -0.415 -4.508 1.00 0.00 C ATOM 333 CG GLU A 23 -4.283 -1.333 -3.830 1.00 0.00 C ATOM 334 CD GLU A 23 -5.692 -0.976 -4.308 1.00 0.00 C ATOM 335 OE1 GLU A 23 -6.130 0.128 -4.026 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.309 -1.812 -4.948 1.00 0.00 O ATOM 0 H GLU A 23 -2.218 -1.655 -2.200 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.459 0.691 -3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.768 0.445 -4.948 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.767 -0.945 -5.322 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.062 -2.374 -4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.218 -1.228 -2.747 1.00 0.00 H new ATOM 343 N GLN A 24 -3.255 2.105 -2.701 1.00 0.00 N ATOM 344 CA GLN A 24 -3.912 2.981 -1.692 1.00 0.00 C ATOM 345 C GLN A 24 -5.289 2.425 -1.319 1.00 0.00 C ATOM 346 O GLN A 24 -5.880 1.661 -2.056 1.00 0.00 O ATOM 347 CB GLN A 24 -4.053 4.341 -2.378 1.00 0.00 C ATOM 348 CG GLN A 24 -4.157 5.441 -1.318 1.00 0.00 C ATOM 349 CD GLN A 24 -3.740 6.779 -1.930 1.00 0.00 C ATOM 350 OE1 GLN A 24 -4.307 7.214 -2.914 1.00 0.00 O ATOM 351 NE2 GLN A 24 -2.766 7.457 -1.386 1.00 0.00 N ATOM 0 H GLN A 24 -3.120 2.530 -3.618 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.336 3.046 -0.769 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.195 4.525 -3.024 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.938 4.349 -3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.178 5.503 -0.942 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.518 5.203 -0.467 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.290 7.093 -0.561 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.481 8.351 -1.786 1.00 0.00 H new ATOM 360 N VAL A 25 -5.801 2.803 -0.179 1.00 0.00 N ATOM 361 CA VAL A 25 -7.140 2.296 0.248 1.00 0.00 C ATOM 362 C VAL A 25 -8.162 3.440 0.257 1.00 0.00 C ATOM 363 O VAL A 25 -8.192 4.230 1.181 1.00 0.00 O ATOM 364 CB VAL A 25 -6.937 1.763 1.668 1.00 0.00 C ATOM 365 CG1 VAL A 25 -8.157 0.934 2.077 1.00 0.00 C ATOM 366 CG2 VAL A 25 -5.685 0.883 1.721 1.00 0.00 C ATOM 0 H VAL A 25 -5.351 3.441 0.477 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.518 1.528 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.815 2.602 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.015 0.553 3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.049 1.560 2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.277 0.098 1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.547 0.507 2.735 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.801 0.043 1.036 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.814 1.471 1.430 1.00 0.00 H new ATOM 376 N PRO A 26 -8.974 3.495 -0.769 1.00 0.00 N ATOM 377 CA PRO A 26 -10.005 4.558 -0.858 1.00 0.00 C ATOM 378 C PRO A 26 -11.123 4.291 0.149 1.00 0.00 C ATOM 379 O PRO A 26 -12.002 3.484 -0.080 1.00 0.00 O ATOM 380 CB PRO A 26 -10.517 4.445 -2.291 1.00 0.00 C ATOM 381 CG PRO A 26 -10.234 3.033 -2.694 1.00 0.00 C ATOM 382 CD PRO A 26 -9.014 2.590 -1.927 1.00 0.00 C ATOM 0 HA PRO A 26 -9.621 5.553 -0.631 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.583 4.665 -2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.010 5.152 -2.948 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.085 2.390 -2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.059 2.966 -3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.094 1.548 -1.617 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.110 2.674 -2.531 1.00 0.00 H new ATOM 390 N VAL A 27 -11.090 4.963 1.267 1.00 0.00 N ATOM 391 CA VAL A 27 -12.141 4.751 2.300 1.00 0.00 C ATOM 392 C VAL A 27 -12.655 6.099 2.819 1.00 0.00 C ATOM 393 O VAL A 27 -13.739 6.532 2.482 1.00 0.00 O ATOM 394 CB VAL A 27 -11.437 3.972 3.414 1.00 0.00 C ATOM 395 CG1 VAL A 27 -12.345 3.892 4.641 1.00 0.00 C ATOM 396 CG2 VAL A 27 -11.117 2.554 2.929 1.00 0.00 C ATOM 0 H VAL A 27 -10.378 5.652 1.509 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.008 4.216 1.911 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.512 4.485 3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.840 3.337 5.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.571 4.899 4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.272 3.383 4.375 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.616 2.002 3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.042 2.044 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.465 2.606 2.057 1.00 0.00 H new ATOM 406 N GLU A 28 -11.884 6.759 3.643 1.00 0.00 N ATOM 407 CA GLU A 28 -12.324 8.074 4.195 1.00 0.00 C ATOM 408 C GLU A 28 -12.576 9.076 3.066 1.00 0.00 C ATOM 409 O GLU A 28 -11.694 9.812 2.669 1.00 0.00 O ATOM 410 CB GLU A 28 -11.163 8.543 5.076 1.00 0.00 C ATOM 411 CG GLU A 28 -11.576 9.804 5.841 1.00 0.00 C ATOM 412 CD GLU A 28 -11.337 9.598 7.338 1.00 0.00 C ATOM 413 OE1 GLU A 28 -10.362 8.948 7.678 1.00 0.00 O ATOM 414 OE2 GLU A 28 -12.132 10.095 8.119 1.00 0.00 O ATOM 0 H GLU A 28 -10.967 6.443 3.958 1.00 0.00 H new ATOM 0 HA GLU A 28 -13.256 7.990 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.883 7.756 5.776 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.287 8.749 4.461 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.004 10.661 5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.627 10.025 5.657 1.00 0.00 H new ATOM 421 N GLY A 29 -13.776 9.113 2.549 1.00 0.00 N ATOM 422 CA GLY A 29 -14.087 10.069 1.452 1.00 0.00 C ATOM 423 C GLY A 29 -14.010 11.499 1.989 1.00 0.00 C ATOM 424 O GLY A 29 -12.970 11.950 2.426 1.00 0.00 O ATOM 0 H GLY A 29 -14.553 8.521 2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.383 9.939 0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -15.082 9.871 1.053 1.00 0.00 H new ATOM 428 N ASN A 30 -15.104 12.217 1.961 1.00 0.00 N ATOM 429 CA ASN A 30 -15.102 13.622 2.469 1.00 0.00 C ATOM 430 C ASN A 30 -14.181 14.486 1.611 1.00 0.00 C ATOM 431 O ASN A 30 -12.986 14.530 1.818 1.00 0.00 O ATOM 432 CB ASN A 30 -14.586 13.542 3.909 1.00 0.00 C ATOM 433 CG ASN A 30 -15.190 14.681 4.733 1.00 0.00 C ATOM 434 OD1 ASN A 30 -15.596 15.690 4.191 1.00 0.00 O ATOM 435 ND2 ASN A 30 -15.268 14.562 6.029 1.00 0.00 N ATOM 0 H ASN A 30 -16.002 11.889 1.607 1.00 0.00 H new ATOM 0 HA ASN A 30 -16.094 14.073 2.429 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.852 12.581 4.349 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.498 13.608 3.921 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.670 15.315 6.587 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.927 13.715 6.485 1.00 0.00 H new ATOM 442 N ASP A 31 -14.739 15.171 0.646 1.00 0.00 N ATOM 443 CA ASP A 31 -13.923 16.046 -0.255 1.00 0.00 C ATOM 444 C ASP A 31 -12.852 16.820 0.532 1.00 0.00 C ATOM 445 O ASP A 31 -11.684 16.758 0.201 1.00 0.00 O ATOM 446 CB ASP A 31 -14.928 17.015 -0.878 1.00 0.00 C ATOM 447 CG ASP A 31 -15.301 16.535 -2.282 1.00 0.00 C ATOM 448 OD1 ASP A 31 -14.550 16.814 -3.201 1.00 0.00 O ATOM 449 OD2 ASP A 31 -16.333 15.897 -2.414 1.00 0.00 O ATOM 0 H ASP A 31 -15.738 15.162 0.440 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.387 15.461 -1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -15.821 17.079 -0.256 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -14.501 18.017 -0.927 1.00 0.00 H new ATOM 454 N PRO A 32 -13.278 17.525 1.549 1.00 0.00 N ATOM 455 CA PRO A 32 -12.325 18.308 2.372 1.00 0.00 C ATOM 456 C PRO A 32 -11.461 17.370 3.219 1.00 0.00 C ATOM 457 O PRO A 32 -11.881 16.288 3.578 1.00 0.00 O ATOM 458 CB PRO A 32 -13.228 19.171 3.249 1.00 0.00 C ATOM 459 CG PRO A 32 -14.523 18.428 3.318 1.00 0.00 C ATOM 460 CD PRO A 32 -14.661 17.664 2.026 1.00 0.00 C ATOM 0 HA PRO A 32 -11.631 18.904 1.779 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -12.799 19.310 4.241 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -13.364 20.163 2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -14.533 17.749 4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -15.357 19.118 3.449 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -15.129 16.692 2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -15.279 18.202 1.308 1.00 0.00 H new ATOM 468 N ILE A 33 -10.255 17.782 3.533 1.00 0.00 N ATOM 469 CA ILE A 33 -9.332 16.934 4.352 1.00 0.00 C ATOM 470 C ILE A 33 -9.461 15.449 3.977 1.00 0.00 C ATOM 471 O ILE A 33 -9.494 14.581 4.826 1.00 0.00 O ATOM 472 CB ILE A 33 -9.741 17.194 5.809 1.00 0.00 C ATOM 473 CG1 ILE A 33 -8.705 16.566 6.738 1.00 0.00 C ATOM 474 CG2 ILE A 33 -11.123 16.598 6.102 1.00 0.00 C ATOM 475 CD1 ILE A 33 -8.989 16.988 8.181 1.00 0.00 C ATOM 0 H ILE A 33 -9.867 18.682 3.252 1.00 0.00 H new ATOM 0 HA ILE A 33 -8.285 17.184 4.181 1.00 0.00 H new ATOM 0 HB ILE A 33 -9.789 18.270 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.736 15.480 6.653 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -7.703 16.880 6.447 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -11.391 16.795 7.140 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.863 17.053 5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -11.099 15.522 5.931 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.249 16.539 8.844 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.936 18.074 8.260 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -9.985 16.652 8.469 1.00 0.00 H new ATOM 487 N ASN A 34 -9.529 15.162 2.705 1.00 0.00 N ATOM 488 CA ASN A 34 -9.655 13.742 2.262 1.00 0.00 C ATOM 489 C ASN A 34 -8.272 13.099 2.103 1.00 0.00 C ATOM 490 O ASN A 34 -8.151 11.989 1.624 1.00 0.00 O ATOM 491 CB ASN A 34 -10.361 13.816 0.906 1.00 0.00 C ATOM 492 CG ASN A 34 -11.047 12.482 0.613 1.00 0.00 C ATOM 493 OD1 ASN A 34 -10.652 11.455 1.131 1.00 0.00 O ATOM 494 ND2 ASN A 34 -12.066 12.450 -0.201 1.00 0.00 N ATOM 0 H ASN A 34 -9.503 15.850 1.952 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.203 13.137 2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.096 14.621 0.910 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.640 14.046 0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.530 11.564 -0.402 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.398 13.311 -0.636 1.00 0.00 H new ATOM 501 N SER A 35 -7.229 13.783 2.496 1.00 0.00 N ATOM 502 CA SER A 35 -5.857 13.206 2.359 1.00 0.00 C ATOM 503 C SER A 35 -5.754 11.864 3.095 1.00 0.00 C ATOM 504 O SER A 35 -4.869 11.073 2.831 1.00 0.00 O ATOM 505 CB SER A 35 -4.925 14.235 2.991 1.00 0.00 C ATOM 506 OG SER A 35 -4.036 14.733 1.999 1.00 0.00 O ATOM 0 H SER A 35 -7.267 14.716 2.906 1.00 0.00 H new ATOM 0 HA SER A 35 -5.604 13.010 1.317 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.504 15.052 3.421 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.362 13.781 3.806 1.00 0.00 H new ATOM 0 HG SER A 35 -3.436 15.396 2.400 1.00 0.00 H new ATOM 512 N ALA A 36 -6.644 11.603 4.018 1.00 0.00 N ATOM 513 CA ALA A 36 -6.591 10.314 4.772 1.00 0.00 C ATOM 514 C ALA A 36 -6.549 9.125 3.806 1.00 0.00 C ATOM 515 O ALA A 36 -7.570 8.642 3.355 1.00 0.00 O ATOM 516 CB ALA A 36 -7.878 10.284 5.598 1.00 0.00 C ATOM 0 H ALA A 36 -7.406 12.227 4.282 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.700 10.244 5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.914 9.364 6.182 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.899 11.142 6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -8.739 10.324 4.931 1.00 0.00 H new ATOM 522 N TYR A 37 -5.374 8.647 3.489 1.00 0.00 N ATOM 523 CA TYR A 37 -5.260 7.488 2.556 1.00 0.00 C ATOM 524 C TYR A 37 -4.119 6.566 2.997 1.00 0.00 C ATOM 525 O TYR A 37 -3.036 7.017 3.314 1.00 0.00 O ATOM 526 CB TYR A 37 -4.938 8.100 1.189 1.00 0.00 C ATOM 527 CG TYR A 37 -6.160 8.786 0.620 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.413 8.159 0.670 1.00 0.00 C ATOM 529 CD2 TYR A 37 -6.034 10.050 0.031 1.00 0.00 C ATOM 530 CE1 TYR A 37 -8.537 8.799 0.132 1.00 0.00 C ATOM 531 CE2 TYR A 37 -7.158 10.689 -0.504 1.00 0.00 C ATOM 532 CZ TYR A 37 -8.409 10.064 -0.455 1.00 0.00 C ATOM 533 OH TYR A 37 -9.518 10.695 -0.985 1.00 0.00 O ATOM 0 H TYR A 37 -4.487 9.010 3.837 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.172 6.892 2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.123 8.817 1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.598 7.322 0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.512 7.184 1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.068 10.532 -0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.503 8.317 0.170 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.060 11.665 -0.955 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.300 10.507 -0.425 1.00 0.00 H new ATOM 543 N HIS A 38 -4.348 5.280 3.008 1.00 0.00 N ATOM 544 CA HIS A 38 -3.271 4.335 3.417 1.00 0.00 C ATOM 545 C HIS A 38 -3.030 3.310 2.309 1.00 0.00 C ATOM 546 O HIS A 38 -3.778 3.223 1.356 1.00 0.00 O ATOM 547 CB HIS A 38 -3.765 3.630 4.689 1.00 0.00 C ATOM 548 CG HIS A 38 -5.272 3.616 4.760 1.00 0.00 C ATOM 549 ND1 HIS A 38 -6.007 2.453 4.586 1.00 0.00 N ATOM 550 CD2 HIS A 38 -6.190 4.606 5.008 1.00 0.00 C ATOM 551 CE1 HIS A 38 -7.308 2.770 4.734 1.00 0.00 C ATOM 552 NE2 HIS A 38 -7.474 4.070 4.991 1.00 0.00 N ATOM 0 H HIS A 38 -5.234 4.844 2.752 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.333 4.859 3.598 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.389 2.607 4.710 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.362 4.135 5.567 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.952 5.644 5.189 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.118 2.060 4.655 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -8.353 4.564 5.142 1.00 0.00 H new ATOM 560 N TYR A 39 -1.989 2.534 2.430 1.00 0.00 N ATOM 561 CA TYR A 39 -1.695 1.509 1.388 1.00 0.00 C ATOM 562 C TYR A 39 -1.696 0.114 2.018 1.00 0.00 C ATOM 563 O TYR A 39 -1.292 -0.065 3.150 1.00 0.00 O ATOM 564 CB TYR A 39 -0.299 1.859 0.871 1.00 0.00 C ATOM 565 CG TYR A 39 -0.404 2.557 -0.465 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.921 3.856 -0.538 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.018 1.907 -1.632 1.00 0.00 C ATOM 568 CE1 TYR A 39 -1.017 4.504 -1.776 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.078 2.554 -2.870 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.596 3.853 -2.941 1.00 0.00 C ATOM 571 OH TYR A 39 -0.691 4.491 -4.161 1.00 0.00 O ATOM 0 H TYR A 39 -1.328 2.565 3.206 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.435 1.504 0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.213 2.502 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.299 0.953 0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.246 4.359 0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.418 0.905 -1.577 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.416 5.506 -1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.247 2.052 -3.769 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.355 3.900 -4.866 1.00 0.00 H new ATOM 581 N ARG A 40 -2.147 -0.875 1.295 1.00 0.00 N ATOM 582 CA ARG A 40 -2.174 -2.259 1.855 1.00 0.00 C ATOM 583 C ARG A 40 -1.656 -3.256 0.816 1.00 0.00 C ATOM 584 O ARG A 40 -1.844 -3.081 -0.372 1.00 0.00 O ATOM 585 CB ARG A 40 -3.642 -2.538 2.193 1.00 0.00 C ATOM 586 CG ARG A 40 -4.544 -2.086 1.040 1.00 0.00 C ATOM 587 CD ARG A 40 -6.005 -2.383 1.385 1.00 0.00 C ATOM 588 NE ARG A 40 -6.186 -3.830 1.083 1.00 0.00 N ATOM 589 CZ ARG A 40 -6.661 -4.633 1.995 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.886 -4.486 2.420 1.00 0.00 N ATOM 591 NH2 ARG A 40 -5.910 -5.582 2.484 1.00 0.00 N ATOM 0 H ARG A 40 -2.498 -0.786 0.341 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.539 -2.357 2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.784 -3.602 2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.918 -2.014 3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.412 -1.019 0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.264 -2.603 0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.214 -2.169 2.433 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.683 -1.768 0.793 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.938 -4.193 0.163 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.472 -3.743 2.039 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.257 -5.114 3.133 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.952 -5.696 2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.281 -6.210 3.197 1.00 0.00 H new ATOM 605 N CYS A 41 -1.004 -4.298 1.259 1.00 0.00 N ATOM 606 CA CYS A 41 -0.463 -5.312 0.310 1.00 0.00 C ATOM 607 C CYS A 41 -1.516 -6.404 0.079 1.00 0.00 C ATOM 608 O CYS A 41 -1.961 -7.049 1.009 1.00 0.00 O ATOM 609 CB CYS A 41 0.786 -5.900 0.994 1.00 0.00 C ATOM 610 SG CYS A 41 1.585 -4.673 2.071 1.00 0.00 S ATOM 0 H CYS A 41 -0.822 -4.491 2.244 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.214 -4.881 -0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.505 -6.774 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.493 -6.238 0.237 1.00 0.00 H new ATOM 0 HG CYS A 41 2.354 -3.905 1.358 1.00 0.00 H new ATOM 615 N VAL A 42 -1.937 -6.601 -1.144 1.00 0.00 N ATOM 616 CA VAL A 42 -2.974 -7.629 -1.421 1.00 0.00 C ATOM 617 C VAL A 42 -2.430 -8.727 -2.340 1.00 0.00 C ATOM 618 O VAL A 42 -1.504 -8.516 -3.098 1.00 0.00 O ATOM 619 CB VAL A 42 -4.090 -6.858 -2.119 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.670 -5.813 -1.164 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.541 -6.154 -3.366 1.00 0.00 C ATOM 0 H VAL A 42 -1.604 -6.091 -1.962 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.309 -8.130 -0.513 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.871 -7.558 -2.415 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.467 -5.264 -1.666 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.072 -6.310 -0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.885 -5.119 -0.864 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.345 -5.606 -3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.754 -5.459 -3.074 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.134 -6.896 -4.053 1.00 0.00 H new ATOM 631 N CYS A 43 -3.010 -9.897 -2.278 1.00 0.00 N ATOM 632 CA CYS A 43 -2.550 -11.013 -3.141 1.00 0.00 C ATOM 633 C CYS A 43 -3.671 -11.452 -4.088 1.00 0.00 C ATOM 634 O CYS A 43 -4.575 -12.169 -3.703 1.00 0.00 O ATOM 635 CB CYS A 43 -2.194 -12.142 -2.177 1.00 0.00 C ATOM 636 SG CYS A 43 -1.488 -13.525 -3.108 1.00 0.00 S ATOM 0 H CYS A 43 -3.789 -10.124 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.703 -10.726 -3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.481 -11.788 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.083 -12.468 -1.637 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.970 -14.385 -2.282 1.00 0.00 H new ATOM 641 N HIS A 44 -3.618 -11.032 -5.324 1.00 0.00 N ATOM 642 CA HIS A 44 -4.678 -11.430 -6.295 1.00 0.00 C ATOM 643 C HIS A 44 -4.054 -12.172 -7.479 1.00 0.00 C ATOM 644 O HIS A 44 -2.848 -12.277 -7.591 1.00 0.00 O ATOM 645 CB HIS A 44 -5.315 -10.119 -6.766 1.00 0.00 C ATOM 646 CG HIS A 44 -5.816 -9.342 -5.579 1.00 0.00 C ATOM 647 ND1 HIS A 44 -5.914 -7.960 -5.589 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.253 -9.741 -4.339 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.393 -7.579 -4.390 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.616 -8.625 -3.590 1.00 0.00 N ATOM 0 H HIS A 44 -2.886 -10.431 -5.703 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.413 -12.097 -5.845 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.585 -9.527 -7.318 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.138 -10.329 -7.449 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.307 -10.764 -3.997 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.575 -6.552 -4.109 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.975 -8.610 -2.635 1.00 0.00 H new ATOM 658 N ARG A 45 -4.866 -12.689 -8.359 1.00 0.00 N ATOM 659 CA ARG A 45 -4.325 -13.425 -9.533 1.00 0.00 C ATOM 660 C ARG A 45 -3.973 -12.447 -10.657 1.00 0.00 C ATOM 661 O ARG A 45 -3.736 -12.906 -11.762 1.00 0.00 O ATOM 662 CB ARG A 45 -5.451 -14.363 -9.967 1.00 0.00 C ATOM 663 CG ARG A 45 -4.885 -15.458 -10.874 1.00 0.00 C ATOM 664 CD ARG A 45 -5.629 -16.770 -10.618 1.00 0.00 C ATOM 665 NE ARG A 45 -6.610 -16.880 -11.733 1.00 0.00 N ATOM 666 CZ ARG A 45 -6.749 -18.010 -12.370 1.00 0.00 C ATOM 667 NH1 ARG A 45 -7.039 -19.099 -11.713 1.00 0.00 N ATOM 668 NH2 ARG A 45 -6.598 -18.051 -13.666 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.945 -11.257 -10.392 1.00 0.00 O ATOM 0 H ARG A 45 -5.883 -12.633 -8.314 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.412 -13.970 -9.293 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.924 -14.809 -9.092 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.222 -13.802 -10.495 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.988 -15.168 -11.920 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.820 -15.589 -10.683 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.944 -17.617 -10.610 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.131 -16.757 -9.650 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.173 -16.072 -11.999 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.157 -19.067 -10.700 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.148 -19.982 -12.212 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.371 -17.200 -14.180 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.707 -18.934 -14.164 1.00 0.00 H new