USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.306 K(o=0.31,f=-4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0202 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -98:sc= 1.05 USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 23 SER OG : rot -170:sc= -0.0949 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0964) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 43 GLN : amide:sc= -0.355 K(o=-0.35,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -11.687 -7.611 6.840 1.00 0.00 N ATOM 47 CA LEU A 4 -10.515 -6.756 6.556 1.00 0.00 C ATOM 48 C LEU A 4 -10.715 -5.558 5.614 1.00 0.00 C ATOM 49 O LEU A 4 -10.839 -5.699 4.397 1.00 0.00 O ATOM 50 CB LEU A 4 -9.455 -7.693 5.958 1.00 0.00 C ATOM 51 CG LEU A 4 -8.074 -7.045 5.782 1.00 0.00 C ATOM 52 CD1 LEU A 4 -7.454 -6.659 7.127 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.152 -8.031 5.068 1.00 0.00 C ATOM 0 HA LEU A 4 -10.244 -6.280 7.498 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.355 -8.568 6.600 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.804 -8.048 4.988 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.196 -6.135 5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.478 -6.204 6.960 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.104 -5.948 7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.338 -7.550 7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.168 -7.580 4.938 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.059 -8.939 5.664 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.570 -8.278 4.092 1.00 0.00 H new ATOM 65 N TYR A 5 -10.705 -4.365 6.196 1.00 0.00 N ATOM 66 CA TYR A 5 -10.784 -3.139 5.391 1.00 0.00 C ATOM 67 C TYR A 5 -9.376 -2.562 5.224 1.00 0.00 C ATOM 68 O TYR A 5 -8.572 -2.555 6.157 1.00 0.00 O ATOM 69 CB TYR A 5 -11.695 -2.124 6.094 1.00 0.00 C ATOM 70 CG TYR A 5 -13.161 -2.520 6.031 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.701 -3.310 6.993 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.938 -2.076 5.011 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.008 -3.663 6.928 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.244 -2.430 4.947 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.779 -3.224 5.904 1.00 0.00 C ATOM 76 OH TYR A 5 -17.099 -3.584 5.839 1.00 0.00 O ATOM 0 H TYR A 5 -10.644 -4.214 7.203 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.200 -3.362 4.409 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.392 -2.029 7.137 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.566 -1.144 5.634 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.089 -3.658 7.812 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.514 -1.439 4.249 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.435 -4.295 7.693 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.859 -2.078 4.132 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.508 -3.184 5.044 1.00 0.00 H new ATOM 86 N CYS A 6 -9.065 -2.077 4.026 1.00 0.00 N ATOM 87 CA CYS A 6 -7.699 -1.604 3.764 1.00 0.00 C ATOM 88 C CYS A 6 -7.525 -0.160 4.242 1.00 0.00 C ATOM 89 O CYS A 6 -7.813 0.794 3.518 1.00 0.00 O ATOM 90 CB CYS A 6 -7.402 -1.716 2.266 1.00 0.00 C ATOM 91 SG CYS A 6 -5.628 -1.922 2.029 1.00 0.00 S ATOM 0 H CYS A 6 -9.712 -2.000 3.241 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.994 -2.225 4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.939 -2.563 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.749 -0.823 1.746 1.00 0.00 H new ATOM 96 N GLN A 7 -7.044 0.007 5.468 1.00 0.00 N ATOM 97 CA GLN A 7 -6.817 1.362 5.986 1.00 0.00 C ATOM 98 C GLN A 7 -5.339 1.728 5.812 1.00 0.00 C ATOM 99 O GLN A 7 -4.546 1.692 6.753 1.00 0.00 O ATOM 100 CB GLN A 7 -7.264 1.416 7.453 1.00 0.00 C ATOM 101 CG GLN A 7 -7.218 2.845 8.008 1.00 0.00 C ATOM 102 CD GLN A 7 -7.674 2.902 9.461 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.823 3.213 9.766 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.774 2.610 10.381 1.00 0.00 N ATOM 0 H GLN A 7 -6.808 -0.750 6.110 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.403 2.096 5.432 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.278 1.025 7.539 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.621 0.772 8.053 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.202 3.233 7.930 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.853 3.491 7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.826 2.354 10.104 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.026 2.640 11.369 1.00 0.00 H new ATOM 113 N ALA A 8 -4.969 2.098 4.591 1.00 0.00 N ATOM 114 CA ALA A 8 -3.587 2.525 4.339 1.00 0.00 C ATOM 115 C ALA A 8 -3.359 3.952 4.845 1.00 0.00 C ATOM 116 O ALA A 8 -4.287 4.755 4.954 1.00 0.00 O ATOM 117 CB ALA A 8 -3.326 2.458 2.834 1.00 0.00 C ATOM 0 H ALA A 8 -5.583 2.114 3.777 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.901 1.866 4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.303 2.772 2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.469 1.435 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.020 3.119 2.315 1.00 0.00 H new ATOM 123 N ILE A 9 -2.107 4.279 5.145 1.00 0.00 N ATOM 124 CA ILE A 9 -1.794 5.630 5.635 1.00 0.00 C ATOM 125 C ILE A 9 -1.949 6.648 4.496 1.00 0.00 C ATOM 126 O ILE A 9 -1.195 6.654 3.522 1.00 0.00 O ATOM 127 CB ILE A 9 -0.408 5.706 6.313 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.807 5.484 5.390 1.00 0.00 C ATOM 129 CG2 ILE A 9 -0.345 4.753 7.513 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.894 4.104 4.732 1.00 0.00 C ATOM 0 H ILE A 9 -1.307 3.652 5.063 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.511 5.883 6.416 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.321 6.743 6.638 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.788 6.240 4.605 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.716 5.649 5.969 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.638 4.819 7.979 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.110 5.030 8.238 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.519 3.731 7.176 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.784 4.055 4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.951 3.336 5.503 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.009 3.937 4.118 1.00 0.00 H new ATOM 142 N GLY A 10 -2.970 7.490 4.607 1.00 0.00 N ATOM 143 CA GLY A 10 -3.296 8.407 3.506 1.00 0.00 C ATOM 144 C GLY A 10 -4.697 8.154 2.945 1.00 0.00 C ATOM 145 O GLY A 10 -5.439 9.092 2.653 1.00 0.00 O ATOM 0 H GLY A 10 -3.577 7.562 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.227 9.436 3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.561 8.293 2.710 1.00 0.00 H new ATOM 149 N CYS A 11 -5.061 6.887 2.777 1.00 0.00 N ATOM 150 CA CYS A 11 -6.379 6.555 2.223 1.00 0.00 C ATOM 151 C CYS A 11 -7.466 6.641 3.313 1.00 0.00 C ATOM 152 O CYS A 11 -7.149 6.788 4.495 1.00 0.00 O ATOM 153 CB CYS A 11 -6.261 5.156 1.610 1.00 0.00 C ATOM 154 SG CYS A 11 -4.842 5.145 0.502 1.00 0.00 S ATOM 0 H CYS A 11 -4.478 6.083 3.010 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.683 7.265 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.138 4.407 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.170 4.902 1.066 1.00 0.00 H new ATOM 159 N PRO A 12 -8.756 6.582 2.965 1.00 0.00 N ATOM 160 CA PRO A 12 -9.832 6.870 3.923 1.00 0.00 C ATOM 161 C PRO A 12 -9.855 5.984 5.173 1.00 0.00 C ATOM 162 O PRO A 12 -9.405 4.838 5.174 1.00 0.00 O ATOM 163 CB PRO A 12 -11.079 6.667 3.062 1.00 0.00 C ATOM 164 CG PRO A 12 -10.628 7.038 1.651 1.00 0.00 C ATOM 165 CD PRO A 12 -9.198 6.513 1.570 1.00 0.00 C ATOM 0 HA PRO A 12 -9.724 7.863 4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.431 5.637 3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.901 7.300 3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.265 6.579 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.667 8.115 1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.161 5.495 1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.577 7.126 0.917 1.00 0.00 H new ATOM 173 N THR A 13 -10.397 6.540 6.251 1.00 0.00 N ATOM 174 CA THR A 13 -10.427 5.820 7.533 1.00 0.00 C ATOM 175 C THR A 13 -11.519 4.739 7.548 1.00 0.00 C ATOM 176 O THR A 13 -12.424 4.721 6.714 1.00 0.00 O ATOM 177 CB THR A 13 -10.603 6.843 8.669 1.00 0.00 C ATOM 178 OG1 THR A 13 -10.475 6.188 9.923 1.00 0.00 O ATOM 179 CG2 THR A 13 -11.955 7.561 8.630 1.00 0.00 C ATOM 0 H THR A 13 -10.816 7.470 6.271 1.00 0.00 H new ATOM 0 HA THR A 13 -9.485 5.292 7.678 1.00 0.00 H new ATOM 0 HB THR A 13 -9.826 7.595 8.533 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.586 6.841 10.646 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.015 8.268 9.457 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.055 8.097 7.686 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.758 6.829 8.719 1.00 0.00 H new ATOM 187 N LEU A 14 -11.424 3.830 8.514 1.00 0.00 N ATOM 188 CA LEU A 14 -12.327 2.668 8.561 1.00 0.00 C ATOM 189 C LEU A 14 -13.820 3.013 8.438 1.00 0.00 C ATOM 190 O LEU A 14 -14.530 2.409 7.635 1.00 0.00 O ATOM 191 CB LEU A 14 -12.038 1.917 9.871 1.00 0.00 C ATOM 192 CG LEU A 14 -12.853 0.628 10.047 1.00 0.00 C ATOM 193 CD1 LEU A 14 -12.546 -0.382 8.943 1.00 0.00 C ATOM 194 CD2 LEU A 14 -12.526 -0.001 11.401 1.00 0.00 C ATOM 0 H LEU A 14 -10.741 3.868 9.271 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.126 2.048 7.687 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.977 1.671 9.910 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.243 2.581 10.711 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.910 0.889 9.993 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.140 -1.283 9.098 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.792 0.052 7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.487 -0.637 8.968 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.105 -0.916 11.526 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.462 -0.235 11.446 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.778 0.699 12.198 1.00 0.00 H new ATOM 206 N TYR A 15 -14.315 3.958 9.231 1.00 0.00 N ATOM 207 CA TYR A 15 -15.763 4.230 9.228 1.00 0.00 C ATOM 208 C TYR A 15 -16.165 5.314 8.212 1.00 0.00 C ATOM 209 O TYR A 15 -17.083 6.098 8.458 1.00 0.00 O ATOM 210 CB TYR A 15 -16.196 4.630 10.648 1.00 0.00 C ATOM 211 CG TYR A 15 -15.965 3.523 11.665 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.788 2.445 11.696 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.936 3.610 12.545 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.579 1.456 12.599 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.728 2.622 13.448 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.549 1.545 13.474 1.00 0.00 C ATOM 217 OH TYR A 15 -15.339 0.544 14.386 1.00 0.00 O ATOM 0 H TYR A 15 -13.764 4.535 9.866 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.277 3.320 8.918 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.646 5.520 10.954 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.253 4.896 10.640 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.611 2.375 11.000 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -14.281 4.469 12.525 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -17.234 0.597 12.621 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.908 2.693 14.147 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.559 0.763 14.938 1.00 0.00 H new ATOM 227 N SER A 16 -15.517 5.346 7.051 1.00 0.00 N ATOM 228 CA SER A 16 -15.873 6.339 6.027 1.00 0.00 C ATOM 229 C SER A 16 -16.552 5.658 4.834 1.00 0.00 C ATOM 230 O SER A 16 -16.290 4.498 4.509 1.00 0.00 O ATOM 231 CB SER A 16 -14.614 7.088 5.582 1.00 0.00 C ATOM 232 OG SER A 16 -13.684 6.204 4.971 1.00 0.00 O ATOM 0 H SER A 16 -14.759 4.714 6.793 1.00 0.00 H new ATOM 0 HA SER A 16 -16.578 7.055 6.450 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.885 7.877 4.881 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.151 7.571 6.442 1.00 0.00 H new ATOM 0 HG SER A 16 -13.007 5.937 5.627 1.00 0.00 H new ATOM 238 N GLU A 17 -17.420 6.402 4.156 1.00 0.00 N ATOM 239 CA GLU A 17 -18.113 5.852 2.979 1.00 0.00 C ATOM 240 C GLU A 17 -17.156 5.490 1.834 1.00 0.00 C ATOM 241 O GLU A 17 -17.390 4.520 1.113 1.00 0.00 O ATOM 242 CB GLU A 17 -19.160 6.859 2.482 1.00 0.00 C ATOM 243 CG GLU A 17 -20.265 7.144 3.507 1.00 0.00 C ATOM 244 CD GLU A 17 -21.110 5.912 3.805 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.064 5.561 3.113 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.681 5.254 4.927 1.00 0.00 O ATOM 0 H GLU A 17 -17.662 7.366 4.387 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.594 4.926 3.294 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.662 7.794 2.227 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.613 6.479 1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -19.815 7.505 4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.908 7.941 3.133 1.00 0.00 H new ATOM 254 N ALA A 18 -16.070 6.241 1.666 1.00 0.00 N ATOM 255 CA ALA A 18 -15.058 5.865 0.669 1.00 0.00 C ATOM 256 C ALA A 18 -14.422 4.509 1.007 1.00 0.00 C ATOM 257 O ALA A 18 -14.527 3.577 0.212 1.00 0.00 O ATOM 258 CB ALA A 18 -14.016 6.980 0.578 1.00 0.00 C ATOM 0 H ALA A 18 -15.866 7.092 2.189 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.531 5.746 -0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.259 6.712 -0.159 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.502 7.908 0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.543 7.116 1.550 1.00 0.00 H new ATOM 264 N ASN A 19 -13.865 4.375 2.214 1.00 0.00 N ATOM 265 CA ASN A 19 -13.185 3.127 2.621 1.00 0.00 C ATOM 266 C ASN A 19 -13.826 1.809 2.144 1.00 0.00 C ATOM 267 O ASN A 19 -13.125 0.871 1.766 1.00 0.00 O ATOM 268 CB ASN A 19 -13.135 3.127 4.154 1.00 0.00 C ATOM 269 CG ASN A 19 -12.359 1.948 4.740 1.00 0.00 C ATOM 270 OD1 ASN A 19 -12.927 1.050 5.357 1.00 0.00 O ATOM 271 ND2 ASN A 19 -11.050 1.931 4.563 1.00 0.00 N ATOM 0 H ASN A 19 -13.867 5.105 2.926 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.207 3.140 2.140 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.679 4.057 4.494 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -14.153 3.110 4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.494 1.164 4.941 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.595 2.685 4.048 1.00 0.00 H new ATOM 278 N LEU A 20 -15.154 1.721 2.180 1.00 0.00 N ATOM 279 CA LEU A 20 -15.837 0.498 1.722 1.00 0.00 C ATOM 280 C LEU A 20 -15.446 0.076 0.294 1.00 0.00 C ATOM 281 O LEU A 20 -15.307 -1.115 0.022 1.00 0.00 O ATOM 282 CB LEU A 20 -17.360 0.690 1.804 1.00 0.00 C ATOM 283 CG LEU A 20 -17.937 0.517 3.217 1.00 0.00 C ATOM 284 CD1 LEU A 20 -17.517 1.640 4.168 1.00 0.00 C ATOM 285 CD2 LEU A 20 -19.464 0.489 3.135 1.00 0.00 C ATOM 0 H LEU A 20 -15.773 2.460 2.512 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.515 -0.304 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.610 1.687 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.842 -0.024 1.136 1.00 0.00 H new ATOM 0 HG LEU A 20 -17.544 -0.418 3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -17.953 1.466 5.152 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.430 1.659 4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.868 2.596 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -19.880 0.366 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.822 1.424 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.779 -0.344 2.506 1.00 0.00 H new ATOM 297 N ALA A 21 -15.263 1.024 -0.621 1.00 0.00 N ATOM 298 CA ALA A 21 -14.869 0.674 -1.995 1.00 0.00 C ATOM 299 C ALA A 21 -13.417 0.181 -2.104 1.00 0.00 C ATOM 300 O ALA A 21 -13.141 -0.801 -2.794 1.00 0.00 O ATOM 301 CB ALA A 21 -15.081 1.900 -2.885 1.00 0.00 C ATOM 0 H ALA A 21 -15.377 2.023 -0.448 1.00 0.00 H new ATOM 0 HA ALA A 21 -15.493 -0.159 -2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -14.794 1.660 -3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.131 2.190 -2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.469 2.725 -2.520 1.00 0.00 H new ATOM 307 N VAL A 22 -12.481 0.845 -1.427 1.00 0.00 N ATOM 308 CA VAL A 22 -11.078 0.386 -1.430 1.00 0.00 C ATOM 309 C VAL A 22 -10.879 -0.982 -0.748 1.00 0.00 C ATOM 310 O VAL A 22 -9.828 -1.605 -0.903 1.00 0.00 O ATOM 311 CB VAL A 22 -10.149 1.487 -0.883 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.344 1.742 0.611 1.00 0.00 C ATOM 313 CG2 VAL A 22 -8.678 1.148 -1.140 1.00 0.00 C ATOM 0 H VAL A 22 -12.655 1.687 -0.878 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.795 0.207 -2.467 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.421 2.396 -1.420 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.662 2.527 0.938 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.372 2.054 0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.137 0.827 1.166 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.047 1.943 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.430 0.208 -0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.509 1.052 -2.212 1.00 0.00 H new ATOM 323 N SER A 23 -11.794 -1.372 0.135 1.00 0.00 N ATOM 324 CA SER A 23 -11.778 -2.773 0.580 1.00 0.00 C ATOM 325 C SER A 23 -12.507 -3.645 -0.449 1.00 0.00 C ATOM 326 O SER A 23 -11.896 -4.565 -0.985 1.00 0.00 O ATOM 327 CB SER A 23 -12.331 -2.911 1.999 1.00 0.00 C ATOM 328 OG SER A 23 -12.312 -4.273 2.405 1.00 0.00 O ATOM 0 H SER A 23 -12.520 -0.781 0.541 1.00 0.00 H new ATOM 0 HA SER A 23 -10.749 -3.130 0.636 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.737 -2.311 2.688 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.350 -2.527 2.038 1.00 0.00 H new ATOM 0 HG SER A 23 -12.809 -4.371 3.244 1.00 0.00 H new ATOM 334 N LYS A 24 -13.758 -3.331 -0.785 1.00 0.00 N ATOM 335 CA LYS A 24 -14.542 -4.184 -1.703 1.00 0.00 C ATOM 336 C LYS A 24 -13.743 -4.839 -2.847 1.00 0.00 C ATOM 337 O LYS A 24 -13.765 -6.058 -3.018 1.00 0.00 O ATOM 338 CB LYS A 24 -15.650 -3.295 -2.289 1.00 0.00 C ATOM 339 CG LYS A 24 -16.659 -4.087 -3.128 1.00 0.00 C ATOM 340 CD LYS A 24 -17.761 -3.167 -3.661 1.00 0.00 C ATOM 341 CE LYS A 24 -18.797 -3.932 -4.489 1.00 0.00 C ATOM 342 NZ LYS A 24 -18.198 -4.461 -5.726 1.00 0.00 N ATOM 0 H LYS A 24 -14.252 -2.506 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.920 -5.026 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.174 -2.791 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.199 -2.519 -2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.147 -4.570 -3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.101 -4.879 -2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.257 -2.674 -2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.314 -2.384 -4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.205 -4.752 -3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.629 -3.272 -4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.949 -4.825 -6.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.683 -3.701 -6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.539 -5.231 -5.491 1.00 0.00 H new ATOM 353 N GLU A 25 -13.038 -4.028 -3.633 1.00 0.00 N ATOM 354 CA GLU A 25 -12.290 -4.566 -4.781 1.00 0.00 C ATOM 355 C GLU A 25 -10.985 -5.258 -4.364 1.00 0.00 C ATOM 356 O GLU A 25 -10.692 -6.359 -4.833 1.00 0.00 O ATOM 357 CB GLU A 25 -12.004 -3.432 -5.775 1.00 0.00 C ATOM 358 CG GLU A 25 -13.290 -2.918 -6.432 1.00 0.00 C ATOM 359 CD GLU A 25 -13.006 -1.826 -7.454 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.342 -0.653 -7.303 1.00 0.00 O ATOM 361 OE2 GLU A 25 -12.345 -2.310 -8.552 1.00 0.00 O ATOM 0 H GLU A 25 -12.965 -3.019 -3.506 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.908 -5.330 -5.253 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.506 -2.612 -5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.318 -3.787 -6.545 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -13.805 -3.746 -6.919 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.961 -2.532 -5.665 1.00 0.00 H new ATOM 369 N CYS A 26 -10.191 -4.638 -3.493 1.00 0.00 N ATOM 370 CA CYS A 26 -8.949 -5.282 -3.034 1.00 0.00 C ATOM 371 C CYS A 26 -9.215 -6.583 -2.265 1.00 0.00 C ATOM 372 O CYS A 26 -8.619 -7.617 -2.559 1.00 0.00 O ATOM 373 CB CYS A 26 -8.170 -4.317 -2.137 1.00 0.00 C ATOM 374 SG CYS A 26 -7.644 -2.866 -3.064 1.00 0.00 S ATOM 0 H CYS A 26 -10.372 -3.716 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.368 -5.534 -3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.793 -4.011 -1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.299 -4.823 -1.720 1.00 0.00 H new ATOM 379 N ARG A 27 -10.110 -6.531 -1.282 1.00 0.00 N ATOM 380 CA ARG A 27 -10.438 -7.714 -0.470 1.00 0.00 C ATOM 381 C ARG A 27 -10.904 -8.929 -1.291 1.00 0.00 C ATOM 382 O ARG A 27 -10.633 -10.071 -0.921 1.00 0.00 O ATOM 383 CB ARG A 27 -11.523 -7.275 0.520 1.00 0.00 C ATOM 384 CG ARG A 27 -11.826 -8.330 1.589 1.00 0.00 C ATOM 385 CD ARG A 27 -12.903 -7.837 2.557 1.00 0.00 C ATOM 386 NE ARG A 27 -14.193 -7.703 1.865 1.00 0.00 N ATOM 387 CZ ARG A 27 -15.183 -6.986 2.387 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.058 -6.366 3.547 1.00 0.00 N ATOM 389 NH2 ARG A 27 -16.319 -6.890 1.728 1.00 0.00 N ATOM 0 H ARG A 27 -10.623 -5.688 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.535 -8.058 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.209 -6.352 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.437 -7.050 -0.029 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.156 -9.252 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.916 -8.565 2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.000 -8.535 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.609 -6.876 2.980 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.331 -8.169 0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.183 -6.430 4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.836 -5.823 3.922 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -16.429 -7.362 0.831 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.088 -6.344 2.115 1.00 0.00 H new ATOM 402 N ASP A 28 -11.586 -8.698 -2.410 1.00 0.00 N ATOM 403 CA ASP A 28 -11.979 -9.808 -3.292 1.00 0.00 C ATOM 404 C ASP A 28 -10.780 -10.612 -3.830 1.00 0.00 C ATOM 405 O ASP A 28 -10.904 -11.806 -4.104 1.00 0.00 O ATOM 406 CB ASP A 28 -12.813 -9.221 -4.437 1.00 0.00 C ATOM 407 CG ASP A 28 -13.449 -10.297 -5.308 1.00 0.00 C ATOM 408 OD1 ASP A 28 -14.512 -10.850 -5.032 1.00 0.00 O ATOM 409 OD2 ASP A 28 -12.700 -10.564 -6.423 1.00 0.00 O ATOM 0 H ASP A 28 -11.876 -7.773 -2.728 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.563 -10.524 -2.714 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.595 -8.584 -4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.179 -8.586 -5.055 1.00 0.00 H new ATOM 415 N GLN A 29 -9.621 -9.977 -3.989 1.00 0.00 N ATOM 416 CA GLN A 29 -8.426 -10.705 -4.438 1.00 0.00 C ATOM 417 C GLN A 29 -7.851 -11.533 -3.284 1.00 0.00 C ATOM 418 O GLN A 29 -7.080 -11.043 -2.458 1.00 0.00 O ATOM 419 CB GLN A 29 -7.372 -9.702 -4.926 1.00 0.00 C ATOM 420 CG GLN A 29 -7.838 -8.903 -6.149 1.00 0.00 C ATOM 421 CD GLN A 29 -6.790 -7.881 -6.572 1.00 0.00 C ATOM 422 OE1 GLN A 29 -6.796 -6.732 -6.134 1.00 0.00 O ATOM 423 NE2 GLN A 29 -5.875 -8.283 -7.433 1.00 0.00 N ATOM 0 H GLN A 29 -9.479 -8.981 -3.819 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.700 -11.375 -5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.130 -9.013 -4.117 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.455 -10.236 -5.174 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.040 -9.584 -6.976 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.774 -8.394 -5.919 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.890 -9.241 -7.783 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.153 -7.636 -7.749 1.00 0.00 H new ATOM 432 N GLY A 30 -8.228 -12.805 -3.226 1.00 0.00 N ATOM 433 CA GLY A 30 -7.730 -13.670 -2.152 1.00 0.00 C ATOM 434 C GLY A 30 -8.587 -13.548 -0.893 1.00 0.00 C ATOM 435 O GLY A 30 -9.812 -13.655 -0.937 1.00 0.00 O ATOM 0 H GLY A 30 -8.859 -13.255 -3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.724 -14.706 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.699 -13.405 -1.919 1.00 0.00 H new ATOM 439 N LYS A 31 -7.930 -13.346 0.242 1.00 0.00 N ATOM 440 CA LYS A 31 -8.660 -13.245 1.515 1.00 0.00 C ATOM 441 C LYS A 31 -7.758 -12.622 2.588 1.00 0.00 C ATOM 442 O LYS A 31 -8.111 -11.613 3.199 1.00 0.00 O ATOM 443 CB LYS A 31 -9.174 -14.629 1.943 1.00 0.00 C ATOM 444 CG LYS A 31 -10.077 -14.550 3.178 1.00 0.00 C ATOM 445 CD LYS A 31 -10.624 -15.930 3.546 1.00 0.00 C ATOM 446 CE LYS A 31 -11.533 -15.847 4.772 1.00 0.00 C ATOM 447 NZ LYS A 31 -12.057 -17.182 5.101 1.00 0.00 N ATOM 0 H LYS A 31 -6.917 -13.250 0.316 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.526 -12.595 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.726 -15.081 1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.326 -15.281 2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.515 -14.142 4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.904 -13.867 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.180 -16.342 2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.797 -16.612 3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.978 -15.446 5.620 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.358 -15.161 4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.674 -17.117 5.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.602 -17.549 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.265 -17.825 5.305 1.00 0.00 H new ATOM 458 N LEU A 32 -6.594 -13.220 2.829 1.00 0.00 N ATOM 459 CA LEU A 32 -5.673 -12.674 3.834 1.00 0.00 C ATOM 460 C LEU A 32 -4.238 -12.912 3.358 1.00 0.00 C ATOM 461 O LEU A 32 -3.763 -14.047 3.295 1.00 0.00 O ATOM 462 CB LEU A 32 -5.945 -13.359 5.182 1.00 0.00 C ATOM 463 CG LEU A 32 -5.083 -12.819 6.332 1.00 0.00 C ATOM 464 CD1 LEU A 32 -5.398 -11.350 6.626 1.00 0.00 C ATOM 465 CD2 LEU A 32 -5.336 -13.649 7.591 1.00 0.00 C ATOM 0 H LEU A 32 -6.267 -14.063 2.357 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.820 -11.602 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.997 -13.233 5.438 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.768 -14.429 5.078 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.037 -12.892 6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.770 -11.000 7.445 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.202 -10.751 5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.447 -11.252 6.905 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.724 -13.266 8.408 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.389 -13.583 7.864 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.075 -14.690 7.399 1.00 0.00 H new ATOM 477 N GLY A 33 -3.536 -11.838 3.017 1.00 0.00 N ATOM 478 CA GLY A 33 -2.153 -11.990 2.557 1.00 0.00 C ATOM 479 C GLY A 33 -1.527 -10.647 2.184 1.00 0.00 C ATOM 480 O GLY A 33 -2.050 -9.575 2.491 1.00 0.00 O ATOM 0 H GLY A 33 -3.883 -10.879 3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.560 -12.462 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.128 -12.655 1.693 1.00 0.00 H new ATOM 484 N ASP A 34 -0.384 -10.712 1.512 1.00 0.00 N ATOM 485 CA ASP A 34 0.328 -9.478 1.133 1.00 0.00 C ATOM 486 C ASP A 34 -0.091 -8.910 -0.237 1.00 0.00 C ATOM 487 O ASP A 34 0.589 -8.044 -0.789 1.00 0.00 O ATOM 488 CB ASP A 34 1.840 -9.747 1.181 1.00 0.00 C ATOM 489 CG ASP A 34 2.307 -10.791 0.171 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.153 -12.001 0.325 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.914 -10.220 -0.915 1.00 0.00 O ATOM 0 H ASP A 34 0.068 -11.578 1.220 1.00 0.00 H new ATOM 0 HA ASP A 34 0.053 -8.707 1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.373 -8.814 0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.110 -10.078 2.184 1.00 0.00 H new ATOM 497 N ASP A 35 -1.216 -9.358 -0.787 1.00 0.00 N ATOM 498 CA ASP A 35 -1.690 -8.809 -2.067 1.00 0.00 C ATOM 499 C ASP A 35 -2.327 -7.417 -1.914 1.00 0.00 C ATOM 500 O ASP A 35 -2.327 -6.620 -2.853 1.00 0.00 O ATOM 501 CB ASP A 35 -2.698 -9.807 -2.654 1.00 0.00 C ATOM 502 CG ASP A 35 -3.115 -9.447 -4.075 1.00 0.00 C ATOM 503 OD1 ASP A 35 -4.134 -8.814 -4.343 1.00 0.00 O ATOM 504 OD2 ASP A 35 -2.224 -9.915 -5.004 1.00 0.00 O ATOM 0 H ASP A 35 -1.809 -10.083 -0.383 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.839 -8.674 -2.735 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.261 -10.806 -2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.582 -9.843 -2.017 1.00 0.00 H new ATOM 510 N PHE A 36 -2.892 -7.120 -0.747 1.00 0.00 N ATOM 511 CA PHE A 36 -3.655 -5.874 -0.583 1.00 0.00 C ATOM 512 C PHE A 36 -2.787 -4.610 -0.558 1.00 0.00 C ATOM 513 O PHE A 36 -3.275 -3.525 -0.872 1.00 0.00 O ATOM 514 CB PHE A 36 -4.483 -5.940 0.708 1.00 0.00 C ATOM 515 CG PHE A 36 -5.361 -7.178 0.801 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.205 -7.508 -0.209 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.281 -7.972 1.897 1.00 0.00 C ATOM 518 CE1 PHE A 36 -6.951 -8.635 -0.128 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.037 -9.093 1.981 1.00 0.00 C ATOM 520 CZ PHE A 36 -6.872 -9.423 0.968 1.00 0.00 C ATOM 0 H PHE A 36 -2.842 -7.707 0.086 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.297 -5.796 -1.460 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.809 -5.917 1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.112 -5.052 0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.282 -6.871 -1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.613 -7.710 2.705 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.610 -8.905 -0.940 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.974 -9.723 2.856 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.475 -10.316 1.035 1.00 0.00 H new ATOM 530 N HIS A 37 -1.514 -4.716 -0.184 1.00 0.00 N ATOM 531 CA HIS A 37 -0.667 -3.517 -0.103 1.00 0.00 C ATOM 532 C HIS A 37 -0.524 -2.818 -1.464 1.00 0.00 C ATOM 533 O HIS A 37 -0.740 -1.611 -1.567 1.00 0.00 O ATOM 534 CB HIS A 37 0.693 -3.910 0.489 1.00 0.00 C ATOM 535 CG HIS A 37 1.528 -2.695 0.847 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.144 -1.740 1.780 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.780 -2.391 0.296 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.240 -0.917 1.695 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.268 -1.221 0.842 1.00 0.00 N ATOM 0 H HIS A 37 -1.051 -5.591 0.063 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.143 -2.788 0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.539 -4.519 1.380 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.237 -4.525 -0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.289 -2.986 -0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.292 -0.026 2.303 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.141 -0.726 0.662 1.00 0.00 H new ATOM 547 N ARG A 38 -0.195 -3.561 -2.517 1.00 0.00 N ATOM 548 CA ARG A 38 -0.125 -2.958 -3.859 1.00 0.00 C ATOM 549 C ARG A 38 -1.488 -2.431 -4.338 1.00 0.00 C ATOM 550 O ARG A 38 -1.572 -1.367 -4.953 1.00 0.00 O ATOM 551 CB ARG A 38 0.414 -3.990 -4.856 1.00 0.00 C ATOM 552 CG ARG A 38 1.851 -4.420 -4.534 1.00 0.00 C ATOM 553 CD ARG A 38 2.379 -5.446 -5.541 1.00 0.00 C ATOM 554 NE ARG A 38 1.624 -6.702 -5.442 1.00 0.00 N ATOM 555 CZ ARG A 38 1.903 -7.730 -6.237 1.00 0.00 C ATOM 556 NH1 ARG A 38 2.866 -7.668 -7.140 1.00 0.00 N ATOM 557 NH2 ARG A 38 1.202 -8.838 -6.121 1.00 0.00 N ATOM 0 H ARG A 38 0.024 -4.557 -2.479 1.00 0.00 H new ATOM 0 HA ARG A 38 0.548 -2.103 -3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.234 -4.867 -4.853 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.380 -3.572 -5.862 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.500 -3.545 -4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.887 -4.844 -3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.299 -5.046 -6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.436 -5.635 -5.355 1.00 0.00 H new ATOM 0 HE ARG A 38 0.876 -6.786 -4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.417 -6.816 -7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.058 -8.473 -7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.456 -8.899 -5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.405 -9.635 -6.724 1.00 0.00 H new ATOM 570 N CYS A 39 -2.562 -3.162 -4.050 1.00 0.00 N ATOM 571 CA CYS A 39 -3.907 -2.709 -4.430 1.00 0.00 C ATOM 572 C CYS A 39 -4.296 -1.377 -3.769 1.00 0.00 C ATOM 573 O CYS A 39 -4.814 -0.478 -4.432 1.00 0.00 O ATOM 574 CB CYS A 39 -4.879 -3.828 -4.050 1.00 0.00 C ATOM 575 SG CYS A 39 -6.546 -3.464 -4.622 1.00 0.00 S ATOM 0 H CYS A 39 -2.535 -4.058 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.938 -2.511 -5.501 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.541 -4.770 -4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.883 -3.958 -2.968 1.00 0.00 H new ATOM 580 N CYS A 40 -4.036 -1.229 -2.472 1.00 0.00 N ATOM 581 CA CYS A 40 -4.358 0.032 -1.786 1.00 0.00 C ATOM 582 C CYS A 40 -3.392 1.175 -2.152 1.00 0.00 C ATOM 583 O CYS A 40 -3.779 2.343 -2.151 1.00 0.00 O ATOM 584 CB CYS A 40 -4.373 -0.213 -0.275 1.00 0.00 C ATOM 585 SG CYS A 40 -5.173 -1.790 0.085 1.00 0.00 S ATOM 0 H CYS A 40 -3.613 -1.945 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.344 0.356 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.354 -0.216 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.902 0.596 0.228 1.00 0.00 H new ATOM 590 N GLU A 41 -2.142 0.854 -2.487 1.00 0.00 N ATOM 591 CA GLU A 41 -1.210 1.872 -3.010 1.00 0.00 C ATOM 592 C GLU A 41 -1.695 2.539 -4.308 1.00 0.00 C ATOM 593 O GLU A 41 -1.263 3.648 -4.625 1.00 0.00 O ATOM 594 CB GLU A 41 0.176 1.255 -3.235 1.00 0.00 C ATOM 595 CG GLU A 41 0.926 1.025 -1.920 1.00 0.00 C ATOM 596 CD GLU A 41 2.275 0.366 -2.169 1.00 0.00 C ATOM 597 OE1 GLU A 41 2.405 -0.807 -2.518 1.00 0.00 O ATOM 598 OE2 GLU A 41 3.315 1.231 -1.960 1.00 0.00 O ATOM 0 H GLU A 41 -1.750 -0.084 -2.410 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.159 2.655 -2.253 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.069 0.306 -3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.764 1.911 -3.877 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.071 1.977 -1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.327 0.397 -1.261 1.00 0.00 H new ATOM 606 N GLU A 42 -2.511 1.852 -5.106 1.00 0.00 N ATOM 607 CA GLU A 42 -3.203 2.562 -6.191 1.00 0.00 C ATOM 608 C GLU A 42 -4.552 2.994 -5.603 1.00 0.00 C ATOM 609 O GLU A 42 -4.572 3.954 -4.834 1.00 0.00 O ATOM 610 CB GLU A 42 -3.259 1.693 -7.455 1.00 0.00 C ATOM 611 CG GLU A 42 -3.840 2.453 -8.651 1.00 0.00 C ATOM 612 CD GLU A 42 -3.888 1.572 -9.891 1.00 0.00 C ATOM 613 OE1 GLU A 42 -4.863 0.890 -10.201 1.00 0.00 O ATOM 614 OE2 GLU A 42 -2.725 1.635 -10.610 1.00 0.00 O ATOM 0 H GLU A 42 -2.706 0.854 -5.034 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.685 3.456 -6.538 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.256 1.345 -7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.864 0.808 -7.259 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.844 2.802 -8.411 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.235 3.337 -8.853 1.00 0.00 H new ATOM 622 N GLN A 43 -5.638 2.261 -5.861 1.00 0.00 N ATOM 623 CA GLN A 43 -6.968 2.654 -5.351 1.00 0.00 C ATOM 624 C GLN A 43 -6.940 3.283 -3.946 1.00 0.00 C ATOM 625 O GLN A 43 -6.585 2.626 -2.967 1.00 0.00 O ATOM 626 CB GLN A 43 -7.809 1.371 -5.313 1.00 0.00 C ATOM 627 CG GLN A 43 -9.288 1.665 -5.034 1.00 0.00 C ATOM 628 CD GLN A 43 -10.141 0.403 -5.063 1.00 0.00 C ATOM 629 OE1 GLN A 43 -9.672 -0.715 -4.854 1.00 0.00 O ATOM 630 NE2 GLN A 43 -11.426 0.572 -5.311 1.00 0.00 N ATOM 0 H GLN A 43 -5.631 1.402 -6.412 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.378 3.422 -6.007 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.716 0.848 -6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.420 0.704 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.384 2.144 -4.060 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.662 2.372 -5.775 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.794 1.508 -5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.052 -0.233 -5.332 1.00 0.00 H new ATOM 639 N CYS A 44 -7.263 4.568 -3.844 1.00 0.00 N ATOM 640 CA CYS A 44 -7.037 5.279 -2.577 1.00 0.00 C ATOM 641 C CYS A 44 -7.925 6.525 -2.502 1.00 0.00 C ATOM 642 O CYS A 44 -8.794 6.630 -1.637 1.00 0.00 O ATOM 643 CB CYS A 44 -5.546 5.629 -2.496 1.00 0.00 C ATOM 644 SG CYS A 44 -5.115 6.477 -0.967 1.00 0.00 S ATOM 0 H CYS A 44 -7.669 5.129 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.305 4.654 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.957 4.715 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.278 6.259 -3.344 1.00 0.00 H new