USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=5 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 Set 1.1: A 19 ASN : amide:sc= 0.555 K(o=1.7,f=0.29) USER MOD Set 1.2: A 23 SER OG : rot -75:sc= 1.13 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -64:sc= 1.22 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) 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) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -12.828 -8.443 5.563 1.00 0.00 N ATOM 47 CA LEU A 4 -11.380 -8.173 5.629 1.00 0.00 C ATOM 48 C LEU A 4 -11.177 -6.899 4.801 1.00 0.00 C ATOM 49 O LEU A 4 -11.101 -6.934 3.572 1.00 0.00 O ATOM 50 CB LEU A 4 -10.465 -9.316 5.156 1.00 0.00 C ATOM 51 CG LEU A 4 -8.980 -8.938 5.107 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.441 -8.590 6.497 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.195 -10.119 4.542 1.00 0.00 C ATOM 0 HA LEU A 4 -11.082 -8.062 6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.592 -10.170 5.822 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.782 -9.636 4.163 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.866 -8.058 4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.386 -8.327 6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.998 -7.745 6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.555 -9.450 7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.136 -9.865 4.501 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.335 -10.989 5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.553 -10.347 3.538 1.00 0.00 H new ATOM 65 N TYR A 5 -11.113 -5.759 5.480 1.00 0.00 N ATOM 66 CA TYR A 5 -11.048 -4.474 4.772 1.00 0.00 C ATOM 67 C TYR A 5 -9.627 -3.905 4.830 1.00 0.00 C ATOM 68 O TYR A 5 -8.831 -4.228 5.714 1.00 0.00 O ATOM 69 CB TYR A 5 -12.044 -3.497 5.411 1.00 0.00 C ATOM 70 CG TYR A 5 -13.487 -3.971 5.323 1.00 0.00 C ATOM 71 CD1 TYR A 5 -14.098 -4.105 4.118 1.00 0.00 C ATOM 72 CD2 TYR A 5 -14.172 -4.262 6.458 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.383 -4.528 4.048 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.457 -4.685 6.388 1.00 0.00 C ATOM 75 CZ TYR A 5 -16.063 -4.818 5.183 1.00 0.00 C ATOM 76 OH TYR A 5 -17.362 -5.246 5.112 1.00 0.00 O ATOM 0 H TYR A 5 -11.104 -5.691 6.498 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.310 -4.623 3.725 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.779 -3.351 6.458 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.956 -2.527 4.922 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.558 -3.874 3.212 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.691 -4.156 7.419 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.865 -4.634 3.087 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.999 -4.916 7.293 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.702 -5.411 6.016 1.00 0.00 H new ATOM 86 N CYS A 6 -9.303 -3.048 3.870 1.00 0.00 N ATOM 87 CA CYS A 6 -7.939 -2.514 3.787 1.00 0.00 C ATOM 88 C CYS A 6 -7.770 -1.290 4.688 1.00 0.00 C ATOM 89 O CYS A 6 -8.573 -0.355 4.658 1.00 0.00 O ATOM 90 CB CYS A 6 -7.657 -2.133 2.333 1.00 0.00 C ATOM 91 SG CYS A 6 -5.885 -1.936 2.098 1.00 0.00 S ATOM 0 H CYS A 6 -9.944 -2.711 3.152 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.235 -3.274 4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.040 -2.903 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.173 -1.206 2.082 1.00 0.00 H new ATOM 96 N GLN A 7 -6.701 -1.282 5.475 1.00 0.00 N ATOM 97 CA GLN A 7 -6.398 -0.101 6.293 1.00 0.00 C ATOM 98 C GLN A 7 -4.908 0.227 6.147 1.00 0.00 C ATOM 99 O GLN A 7 -4.089 -0.070 7.017 1.00 0.00 O ATOM 100 CB GLN A 7 -6.801 -0.380 7.747 1.00 0.00 C ATOM 101 CG GLN A 7 -6.666 0.867 8.628 1.00 0.00 C ATOM 102 CD GLN A 7 -7.093 0.589 10.063 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.237 0.816 10.453 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.176 0.095 10.874 1.00 0.00 N ATOM 0 H GLN A 7 -6.042 -2.055 5.568 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.965 0.769 5.961 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.831 -0.735 7.776 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.177 -1.178 8.150 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.632 1.211 8.616 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.275 1.672 8.216 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.233 -0.085 10.528 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.410 -0.106 11.846 1.00 0.00 H new ATOM 113 N ALA A 8 -4.558 0.851 5.027 1.00 0.00 N ATOM 114 CA ALA A 8 -3.157 1.225 4.794 1.00 0.00 C ATOM 115 C ALA A 8 -2.873 2.625 5.364 1.00 0.00 C ATOM 116 O ALA A 8 -3.557 3.093 6.275 1.00 0.00 O ATOM 117 CB ALA A 8 -2.909 1.134 3.285 1.00 0.00 C ATOM 0 H ALA A 8 -5.203 1.106 4.279 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.471 0.552 5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.876 1.405 3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.095 0.115 2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.580 1.817 2.764 1.00 0.00 H new ATOM 123 N ILE A 9 -1.806 3.268 4.894 1.00 0.00 N ATOM 124 CA ILE A 9 -1.613 4.690 5.217 1.00 0.00 C ATOM 125 C ILE A 9 -1.655 5.464 3.893 1.00 0.00 C ATOM 126 O ILE A 9 -0.696 5.491 3.121 1.00 0.00 O ATOM 127 CB ILE A 9 -0.354 4.876 6.090 1.00 0.00 C ATOM 128 CG1 ILE A 9 -0.263 6.277 6.718 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.945 4.512 5.359 1.00 0.00 C ATOM 130 CD1 ILE A 9 -0.011 7.417 5.728 1.00 0.00 C ATOM 0 H ILE A 9 -1.082 2.851 4.309 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.406 5.102 5.841 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.470 4.163 6.907 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.191 6.479 7.253 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.537 6.275 7.458 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.793 4.664 6.027 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.909 3.467 5.051 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.057 5.146 4.479 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.037 8.363 6.267 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.933 7.247 5.209 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.823 7.454 5.001 1.00 0.00 H new ATOM 142 N GLY A 10 -2.800 6.074 3.611 1.00 0.00 N ATOM 143 CA GLY A 10 -2.991 6.719 2.306 1.00 0.00 C ATOM 144 C GLY A 10 -4.462 6.690 1.897 1.00 0.00 C ATOM 145 O GLY A 10 -5.062 7.721 1.593 1.00 0.00 O ATOM 0 H GLY A 10 -3.595 6.139 4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.642 7.750 2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.389 6.211 1.553 1.00 0.00 H new ATOM 149 N CYS A 11 -5.048 5.497 1.896 1.00 0.00 N ATOM 150 CA CYS A 11 -6.476 5.364 1.574 1.00 0.00 C ATOM 151 C CYS A 11 -7.333 5.866 2.757 1.00 0.00 C ATOM 152 O CYS A 11 -6.800 6.090 3.845 1.00 0.00 O ATOM 153 CB CYS A 11 -6.696 3.880 1.255 1.00 0.00 C ATOM 154 SG CYS A 11 -8.126 3.649 0.187 1.00 0.00 S ATOM 0 H CYS A 11 -4.573 4.620 2.109 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.776 5.971 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.808 3.474 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.837 3.323 2.181 1.00 0.00 H new ATOM 159 N PRO A 12 -8.647 6.084 2.611 1.00 0.00 N ATOM 160 CA PRO A 12 -9.429 6.772 3.648 1.00 0.00 C ATOM 161 C PRO A 12 -9.553 6.008 4.970 1.00 0.00 C ATOM 162 O PRO A 12 -9.109 4.868 5.114 1.00 0.00 O ATOM 163 CB PRO A 12 -10.788 6.951 2.961 1.00 0.00 C ATOM 164 CG PRO A 12 -10.466 6.971 1.469 1.00 0.00 C ATOM 165 CD PRO A 12 -9.347 5.945 1.334 1.00 0.00 C ATOM 0 HA PRO A 12 -8.954 7.700 3.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.468 6.136 3.209 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.272 7.876 3.275 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.334 6.700 0.867 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.146 7.960 1.140 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.734 4.936 1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.696 6.161 0.487 1.00 0.00 H new ATOM 173 N THR A 13 -10.172 6.657 5.951 1.00 0.00 N ATOM 174 CA THR A 13 -10.333 6.037 7.275 1.00 0.00 C ATOM 175 C THR A 13 -11.297 4.847 7.196 1.00 0.00 C ATOM 176 O THR A 13 -12.292 4.871 6.470 1.00 0.00 O ATOM 177 CB THR A 13 -10.847 7.111 8.247 1.00 0.00 C ATOM 178 OG1 THR A 13 -9.904 8.174 8.311 1.00 0.00 O ATOM 179 CG2 THR A 13 -11.045 6.572 9.665 1.00 0.00 C ATOM 0 H THR A 13 -10.566 7.594 5.865 1.00 0.00 H new ATOM 0 HA THR A 13 -9.378 5.652 7.632 1.00 0.00 H new ATOM 0 HB THR A 13 -11.812 7.449 7.869 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.228 8.862 8.929 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.409 7.371 10.311 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.772 5.760 9.647 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.095 6.200 10.049 1.00 0.00 H new ATOM 187 N LEU A 14 -11.001 3.799 7.957 1.00 0.00 N ATOM 188 CA LEU A 14 -11.828 2.582 7.914 1.00 0.00 C ATOM 189 C LEU A 14 -13.316 2.840 8.203 1.00 0.00 C ATOM 190 O LEU A 14 -14.184 2.267 7.545 1.00 0.00 O ATOM 191 CB LEU A 14 -11.229 1.568 8.899 1.00 0.00 C ATOM 192 CG LEU A 14 -11.934 0.204 8.894 1.00 0.00 C ATOM 193 CD1 LEU A 14 -11.852 -0.471 7.524 1.00 0.00 C ATOM 194 CD2 LEU A 14 -11.285 -0.705 9.938 1.00 0.00 C ATOM 0 H LEU A 14 -10.212 3.759 8.602 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.809 2.187 6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.176 1.422 8.659 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.272 1.985 9.905 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.985 0.370 9.129 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.362 -1.433 7.561 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.328 0.164 6.777 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.807 -0.625 7.256 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.784 -1.674 9.937 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.230 -0.839 9.698 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.378 -0.250 10.924 1.00 0.00 H new ATOM 206 N TYR A 15 -13.625 3.706 9.165 1.00 0.00 N ATOM 207 CA TYR A 15 -15.035 4.019 9.449 1.00 0.00 C ATOM 208 C TYR A 15 -15.525 5.174 8.562 1.00 0.00 C ATOM 209 O TYR A 15 -15.964 6.220 9.043 1.00 0.00 O ATOM 210 CB TYR A 15 -15.190 4.356 10.940 1.00 0.00 C ATOM 211 CG TYR A 15 -14.851 3.179 11.840 1.00 0.00 C ATOM 212 CD1 TYR A 15 -15.758 2.189 12.035 1.00 0.00 C ATOM 213 CD2 TYR A 15 -13.641 3.113 12.450 1.00 0.00 C ATOM 214 CE1 TYR A 15 -15.454 1.136 12.831 1.00 0.00 C ATOM 215 CE2 TYR A 15 -13.337 2.059 13.245 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.243 1.071 13.436 1.00 0.00 C ATOM 217 OH TYR A 15 -13.934 0.005 14.240 1.00 0.00 O ATOM 0 H TYR A 15 -12.946 4.194 9.749 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.652 3.150 9.220 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -14.543 5.197 11.188 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.215 4.674 11.133 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.724 2.241 11.555 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.919 3.902 12.302 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.177 0.348 12.984 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.372 2.007 13.727 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.027 0.114 14.594 1.00 0.00 H new ATOM 227 N SER A 16 -15.476 4.972 7.250 1.00 0.00 N ATOM 228 CA SER A 16 -16.011 5.972 6.316 1.00 0.00 C ATOM 229 C SER A 16 -16.363 5.281 4.997 1.00 0.00 C ATOM 230 O SER A 16 -15.667 4.369 4.548 1.00 0.00 O ATOM 231 CB SER A 16 -14.995 7.097 6.083 1.00 0.00 C ATOM 232 OG SER A 16 -13.843 6.609 5.408 1.00 0.00 O ATOM 0 H SER A 16 -15.080 4.142 6.809 1.00 0.00 H new ATOM 0 HA SER A 16 -16.908 6.421 6.742 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.455 7.892 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.704 7.533 7.039 1.00 0.00 H new ATOM 0 HG SER A 16 -13.383 5.956 5.976 1.00 0.00 H new ATOM 238 N GLU A 17 -17.443 5.721 4.360 1.00 0.00 N ATOM 239 CA GLU A 17 -17.895 5.069 3.116 1.00 0.00 C ATOM 240 C GLU A 17 -16.879 5.143 1.963 1.00 0.00 C ATOM 241 O GLU A 17 -16.897 4.297 1.069 1.00 0.00 O ATOM 242 CB GLU A 17 -19.222 5.694 2.668 1.00 0.00 C ATOM 243 CG GLU A 17 -20.353 5.444 3.672 1.00 0.00 C ATOM 244 CD GLU A 17 -21.661 6.054 3.188 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.022 7.195 3.468 1.00 0.00 O ATOM 246 OE2 GLU A 17 -22.377 5.182 2.412 1.00 0.00 O ATOM 0 H GLU A 17 -18.016 6.507 4.667 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.015 4.011 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.088 6.768 2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.504 5.285 1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.481 4.372 3.820 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.086 5.870 4.639 1.00 0.00 H new ATOM 254 N ALA A 18 -15.979 6.123 1.971 1.00 0.00 N ATOM 255 CA ALA A 18 -14.910 6.155 0.962 1.00 0.00 C ATOM 256 C ALA A 18 -13.962 4.949 1.071 1.00 0.00 C ATOM 257 O ALA A 18 -13.538 4.393 0.058 1.00 0.00 O ATOM 258 CB ALA A 18 -14.140 7.468 1.116 1.00 0.00 C ATOM 0 H ALA A 18 -15.962 6.889 2.644 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.363 6.095 -0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.342 7.511 0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.819 8.308 0.967 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.710 7.523 2.116 1.00 0.00 H new ATOM 264 N ASN A 19 -13.648 4.517 2.291 1.00 0.00 N ATOM 265 CA ASN A 19 -12.877 3.277 2.464 1.00 0.00 C ATOM 266 C ASN A 19 -13.675 2.037 2.031 1.00 0.00 C ATOM 267 O ASN A 19 -13.113 1.134 1.416 1.00 0.00 O ATOM 268 CB ASN A 19 -12.436 3.169 3.928 1.00 0.00 C ATOM 269 CG ASN A 19 -11.556 1.950 4.198 1.00 0.00 C ATOM 270 OD1 ASN A 19 -12.024 0.814 4.248 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.269 2.166 4.392 1.00 0.00 N ATOM 0 H ASN A 19 -13.905 4.990 3.157 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.999 3.316 1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.892 4.072 4.205 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.319 3.121 4.565 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.644 1.384 4.587 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.899 3.115 4.347 1.00 0.00 H new ATOM 278 N LEU A 20 -14.971 1.978 2.334 1.00 0.00 N ATOM 279 CA LEU A 20 -15.786 0.818 1.927 1.00 0.00 C ATOM 280 C LEU A 20 -15.743 0.547 0.414 1.00 0.00 C ATOM 281 O LEU A 20 -15.715 -0.609 -0.006 1.00 0.00 O ATOM 282 CB LEU A 20 -17.246 1.020 2.369 1.00 0.00 C ATOM 283 CG LEU A 20 -17.566 0.600 3.814 1.00 0.00 C ATOM 284 CD1 LEU A 20 -17.362 -0.902 4.014 1.00 0.00 C ATOM 285 CD2 LEU A 20 -16.756 1.375 4.853 1.00 0.00 C ATOM 0 H LEU A 20 -15.477 2.699 2.848 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.354 -0.052 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.500 2.073 2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.892 0.458 1.695 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.617 0.844 3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -17.596 -1.167 5.045 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.019 -1.451 3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -16.325 -1.160 3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.026 1.034 5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -15.692 1.205 4.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -16.971 2.440 4.762 1.00 0.00 H new ATOM 297 N ALA A 21 -15.723 1.587 -0.414 1.00 0.00 N ATOM 298 CA ALA A 21 -15.596 1.374 -1.863 1.00 0.00 C ATOM 299 C ALA A 21 -14.238 0.770 -2.257 1.00 0.00 C ATOM 300 O ALA A 21 -14.171 -0.149 -3.073 1.00 0.00 O ATOM 301 CB ALA A 21 -15.812 2.714 -2.569 1.00 0.00 C ATOM 0 H ALA A 21 -15.791 2.562 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.351 0.651 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.722 2.576 -3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.807 3.093 -2.334 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.062 3.429 -2.230 1.00 0.00 H new ATOM 307 N VAL A 22 -13.151 1.276 -1.682 1.00 0.00 N ATOM 308 CA VAL A 22 -11.814 0.755 -2.012 1.00 0.00 C ATOM 309 C VAL A 22 -11.580 -0.635 -1.398 1.00 0.00 C ATOM 310 O VAL A 22 -11.107 -1.549 -2.070 1.00 0.00 O ATOM 311 CB VAL A 22 -10.752 1.767 -1.545 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.331 1.269 -1.821 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.927 3.113 -2.255 1.00 0.00 C ATOM 0 H VAL A 22 -13.160 2.032 -0.997 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.737 0.630 -3.092 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.893 1.885 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.612 2.012 -1.477 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.165 0.331 -1.292 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.203 1.109 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.164 3.810 -1.907 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.826 2.972 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.915 3.516 -2.033 1.00 0.00 H new ATOM 323 N SER A 23 -11.903 -0.800 -0.122 1.00 0.00 N ATOM 324 CA SER A 23 -11.708 -2.092 0.556 1.00 0.00 C ATOM 325 C SER A 23 -12.622 -3.226 0.059 1.00 0.00 C ATOM 326 O SER A 23 -12.357 -4.395 0.334 1.00 0.00 O ATOM 327 CB SER A 23 -11.899 -1.886 2.061 1.00 0.00 C ATOM 328 OG SER A 23 -13.225 -1.460 2.347 1.00 0.00 O ATOM 0 H SER A 23 -12.298 -0.067 0.467 1.00 0.00 H new ATOM 0 HA SER A 23 -10.696 -2.419 0.319 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.689 -2.816 2.590 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.187 -1.145 2.425 1.00 0.00 H new ATOM 0 HG SER A 23 -13.328 -0.519 2.093 1.00 0.00 H new ATOM 334 N LYS A 24 -13.774 -2.880 -0.507 1.00 0.00 N ATOM 335 CA LYS A 24 -14.601 -3.900 -1.178 1.00 0.00 C ATOM 336 C LYS A 24 -14.177 -4.179 -2.632 1.00 0.00 C ATOM 337 O LYS A 24 -14.599 -5.184 -3.205 1.00 0.00 O ATOM 338 CB LYS A 24 -16.083 -3.537 -1.021 1.00 0.00 C ATOM 339 CG LYS A 24 -17.023 -4.664 -1.464 1.00 0.00 C ATOM 340 CD LYS A 24 -18.491 -4.337 -1.173 1.00 0.00 C ATOM 341 CE LYS A 24 -18.998 -3.158 -2.007 1.00 0.00 C ATOM 342 NZ LYS A 24 -20.423 -2.924 -1.727 1.00 0.00 N ATOM 0 H LYS A 24 -14.155 -1.934 -0.521 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.434 -4.857 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.283 -3.292 0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.297 -2.642 -1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.896 -4.842 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.749 -5.586 -0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.104 -5.215 -1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.607 -4.107 -0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.421 -2.263 -1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.856 -3.364 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.762 -2.122 -2.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.969 -3.776 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.548 -2.709 -0.717 1.00 0.00 H new ATOM 353 N GLU A 25 -13.497 -3.245 -3.295 1.00 0.00 N ATOM 354 CA GLU A 25 -12.879 -3.611 -4.583 1.00 0.00 C ATOM 355 C GLU A 25 -11.510 -4.288 -4.397 1.00 0.00 C ATOM 356 O GLU A 25 -11.158 -5.179 -5.170 1.00 0.00 O ATOM 357 CB GLU A 25 -12.844 -2.394 -5.518 1.00 0.00 C ATOM 358 CG GLU A 25 -12.376 -2.730 -6.939 1.00 0.00 C ATOM 359 CD GLU A 25 -13.343 -3.659 -7.661 1.00 0.00 C ATOM 360 OE1 GLU A 25 -14.421 -3.289 -8.125 1.00 0.00 O ATOM 361 OE2 GLU A 25 -12.869 -4.942 -7.731 1.00 0.00 O ATOM 0 H GLU A 25 -13.360 -2.281 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.499 -4.366 -5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.840 -1.954 -5.566 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.182 -1.639 -5.095 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -12.266 -1.808 -7.510 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.392 -3.197 -6.894 1.00 0.00 H new ATOM 369 N CYS A 26 -10.746 -3.934 -3.367 1.00 0.00 N ATOM 370 CA CYS A 26 -9.540 -4.713 -3.049 1.00 0.00 C ATOM 371 C CYS A 26 -9.887 -6.136 -2.578 1.00 0.00 C ATOM 372 O CYS A 26 -9.249 -7.094 -3.014 1.00 0.00 O ATOM 373 CB CYS A 26 -8.719 -3.983 -1.983 1.00 0.00 C ATOM 374 SG CYS A 26 -8.153 -2.390 -2.608 1.00 0.00 S ATOM 0 H CYS A 26 -10.926 -3.140 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.950 -4.808 -3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.323 -3.836 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.863 -4.592 -1.694 1.00 0.00 H new ATOM 379 N ARG A 27 -10.925 -6.271 -1.746 1.00 0.00 N ATOM 380 CA ARG A 27 -11.257 -7.564 -1.112 1.00 0.00 C ATOM 381 C ARG A 27 -11.002 -8.821 -1.959 1.00 0.00 C ATOM 382 O ARG A 27 -10.323 -9.739 -1.501 1.00 0.00 O ATOM 383 CB ARG A 27 -12.749 -7.509 -0.737 1.00 0.00 C ATOM 384 CG ARG A 27 -13.222 -8.723 0.074 1.00 0.00 C ATOM 385 CD ARG A 27 -12.594 -8.764 1.470 1.00 0.00 C ATOM 386 NE ARG A 27 -13.032 -9.965 2.194 1.00 0.00 N ATOM 387 CZ ARG A 27 -12.347 -11.103 2.120 1.00 0.00 C ATOM 388 NH1 ARG A 27 -11.254 -11.215 1.384 1.00 0.00 N ATOM 389 NH2 ARG A 27 -12.769 -12.148 2.801 1.00 0.00 N ATOM 0 H ARG A 27 -11.552 -5.507 -1.493 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.587 -7.672 -0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.938 -6.602 -0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.342 -7.438 -1.649 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.308 -8.696 0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.970 -9.637 -0.463 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.507 -8.758 1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.876 -7.872 2.029 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.877 -9.926 2.764 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.913 -10.414 0.852 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.752 -12.102 1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.610 -12.078 3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.255 -13.028 2.755 1.00 0.00 H new ATOM 402 N ASP A 28 -11.540 -8.843 -3.182 1.00 0.00 N ATOM 403 CA ASP A 28 -11.532 -10.058 -4.019 1.00 0.00 C ATOM 404 C ASP A 28 -10.280 -10.941 -3.878 1.00 0.00 C ATOM 405 O ASP A 28 -10.378 -12.113 -3.512 1.00 0.00 O ATOM 406 CB ASP A 28 -11.703 -9.577 -5.468 1.00 0.00 C ATOM 407 CG ASP A 28 -11.845 -10.726 -6.459 1.00 0.00 C ATOM 408 OD1 ASP A 28 -10.914 -11.150 -7.142 1.00 0.00 O ATOM 409 OD2 ASP A 28 -13.122 -11.220 -6.493 1.00 0.00 O ATOM 0 H ASP A 28 -11.987 -8.037 -3.619 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.340 -10.711 -3.689 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -12.583 -8.937 -5.532 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -10.844 -8.967 -5.747 1.00 0.00 H new ATOM 415 N GLN A 29 -9.104 -10.380 -4.138 1.00 0.00 N ATOM 416 CA GLN A 29 -7.863 -11.112 -3.853 1.00 0.00 C ATOM 417 C GLN A 29 -7.434 -10.777 -2.424 1.00 0.00 C ATOM 418 O GLN A 29 -6.965 -9.675 -2.139 1.00 0.00 O ATOM 419 CB GLN A 29 -6.770 -10.698 -4.845 1.00 0.00 C ATOM 420 CG GLN A 29 -7.093 -11.119 -6.282 1.00 0.00 C ATOM 421 CD GLN A 29 -5.984 -10.700 -7.239 1.00 0.00 C ATOM 422 OE1 GLN A 29 -4.976 -11.386 -7.401 1.00 0.00 O ATOM 423 NE2 GLN A 29 -6.153 -9.563 -7.887 1.00 0.00 N ATOM 0 H GLN A 29 -8.978 -9.449 -4.534 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.024 -12.185 -3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.640 -9.616 -4.807 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.822 -11.144 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.227 -12.200 -6.326 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.035 -10.668 -6.593 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.997 -9.011 -7.737 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.439 -9.236 -8.538 1.00 0.00 H new ATOM 432 N GLY A 30 -7.611 -11.719 -1.507 1.00 0.00 N ATOM 433 CA GLY A 30 -7.292 -11.423 -0.108 1.00 0.00 C ATOM 434 C GLY A 30 -7.459 -12.651 0.776 1.00 0.00 C ATOM 435 O GLY A 30 -8.538 -12.912 1.309 1.00 0.00 O ATOM 0 H GLY A 30 -7.959 -12.660 -1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.267 -11.059 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.940 -10.624 0.252 1.00 0.00 H new ATOM 439 N LYS A 31 -6.375 -13.396 0.956 1.00 0.00 N ATOM 440 CA LYS A 31 -6.419 -14.555 1.859 1.00 0.00 C ATOM 441 C LYS A 31 -6.129 -14.109 3.299 1.00 0.00 C ATOM 442 O LYS A 31 -6.975 -14.251 4.182 1.00 0.00 O ATOM 443 CB LYS A 31 -5.425 -15.611 1.356 1.00 0.00 C ATOM 444 CG LYS A 31 -5.541 -16.925 2.134 1.00 0.00 C ATOM 445 CD LYS A 31 -4.541 -17.958 1.613 1.00 0.00 C ATOM 446 CE LYS A 31 -4.654 -19.267 2.394 1.00 0.00 C ATOM 447 NZ LYS A 31 -3.684 -20.245 1.878 1.00 0.00 N ATOM 0 H LYS A 31 -5.475 -13.231 0.506 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.412 -15.003 1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.602 -15.800 0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.410 -15.225 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.362 -16.742 3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.554 -17.317 2.045 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.722 -18.144 0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.528 -17.565 1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.471 -19.085 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.665 -19.665 2.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.767 -21.132 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.877 -20.428 0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.721 -19.867 1.982 1.00 0.00 H new ATOM 458 N LEU A 32 -4.941 -13.560 3.540 1.00 0.00 N ATOM 459 CA LEU A 32 -4.615 -13.036 4.876 1.00 0.00 C ATOM 460 C LEU A 32 -4.177 -11.572 4.754 1.00 0.00 C ATOM 461 O LEU A 32 -4.823 -10.674 5.292 1.00 0.00 O ATOM 462 CB LEU A 32 -3.516 -13.884 5.537 1.00 0.00 C ATOM 463 CG LEU A 32 -3.942 -15.327 5.840 1.00 0.00 C ATOM 464 CD1 LEU A 32 -2.734 -16.121 6.341 1.00 0.00 C ATOM 465 CD2 LEU A 32 -5.047 -15.374 6.898 1.00 0.00 C ATOM 0 H LEU A 32 -4.198 -13.464 2.848 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.500 -13.090 5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.643 -13.903 4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.209 -13.403 6.466 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.329 -15.765 4.920 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.036 -17.146 6.556 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.958 -16.125 5.575 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.346 -15.659 7.249 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.325 -16.411 7.088 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.687 -14.920 7.821 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.918 -14.825 6.539 1.00 0.00 H new ATOM 477 N GLY A 33 -3.082 -11.317 4.045 1.00 0.00 N ATOM 478 CA GLY A 33 -2.623 -9.936 3.875 1.00 0.00 C ATOM 479 C GLY A 33 -1.480 -9.886 2.868 1.00 0.00 C ATOM 480 O GLY A 33 -0.307 -9.841 3.239 1.00 0.00 O ATOM 0 H GLY A 33 -2.507 -12.025 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.447 -9.310 3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.293 -9.534 4.833 1.00 0.00 H new ATOM 484 N ASP A 34 -1.825 -9.912 1.586 1.00 0.00 N ATOM 485 CA ASP A 34 -0.791 -9.957 0.539 1.00 0.00 C ATOM 486 C ASP A 34 -1.130 -8.982 -0.593 1.00 0.00 C ATOM 487 O ASP A 34 -0.309 -8.142 -0.964 1.00 0.00 O ATOM 488 CB ASP A 34 -0.653 -11.385 -0.009 1.00 0.00 C ATOM 489 CG ASP A 34 -0.172 -12.373 1.047 1.00 0.00 C ATOM 490 OD1 ASP A 34 -0.929 -13.093 1.697 1.00 0.00 O ATOM 491 OD2 ASP A 34 1.191 -12.358 1.181 1.00 0.00 O ATOM 0 H ASP A 34 -2.786 -9.903 1.244 1.00 0.00 H new ATOM 0 HA ASP A 34 0.161 -9.657 0.978 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.616 -11.715 -0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.046 -11.383 -0.845 1.00 0.00 H new ATOM 497 N ASP A 35 -2.331 -9.086 -1.156 1.00 0.00 N ATOM 498 CA ASP A 35 -2.709 -8.201 -2.267 1.00 0.00 C ATOM 499 C ASP A 35 -2.907 -6.758 -1.790 1.00 0.00 C ATOM 500 O ASP A 35 -2.245 -5.847 -2.284 1.00 0.00 O ATOM 501 CB ASP A 35 -3.992 -8.745 -2.902 1.00 0.00 C ATOM 502 CG ASP A 35 -4.317 -8.057 -4.222 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.048 -7.072 -4.311 1.00 0.00 O ATOM 504 OD2 ASP A 35 -3.703 -8.667 -5.284 1.00 0.00 O ATOM 0 H ASP A 35 -3.047 -9.755 -0.874 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.907 -8.183 -3.005 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.886 -9.817 -3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.823 -8.611 -2.210 1.00 0.00 H new ATOM 510 N PHE A 36 -3.799 -6.582 -0.812 1.00 0.00 N ATOM 511 CA PHE A 36 -4.220 -5.244 -0.351 1.00 0.00 C ATOM 512 C PHE A 36 -3.179 -4.125 -0.485 1.00 0.00 C ATOM 513 O PHE A 36 -3.451 -3.103 -1.113 1.00 0.00 O ATOM 514 CB PHE A 36 -4.649 -5.363 1.120 1.00 0.00 C ATOM 515 CG PHE A 36 -5.822 -6.313 1.298 1.00 0.00 C ATOM 516 CD1 PHE A 36 -7.084 -5.896 1.029 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.604 -7.594 1.689 1.00 0.00 C ATOM 518 CE1 PHE A 36 -8.122 -6.759 1.135 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.642 -8.457 1.792 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.899 -8.042 1.509 1.00 0.00 C ATOM 0 H PHE A 36 -4.250 -7.351 -0.317 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.032 -4.942 -1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.806 -5.713 1.716 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.920 -4.378 1.499 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.262 -4.874 0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.602 -7.925 1.918 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.127 -6.425 0.922 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.467 -9.477 2.100 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.725 -8.734 1.581 1.00 0.00 H new ATOM 530 N HIS A 37 -1.987 -4.341 0.070 1.00 0.00 N ATOM 531 CA HIS A 37 -0.974 -3.272 0.141 1.00 0.00 C ATOM 532 C HIS A 37 -0.880 -2.375 -1.107 1.00 0.00 C ATOM 533 O HIS A 37 -1.016 -1.156 -1.014 1.00 0.00 O ATOM 534 CB HIS A 37 0.379 -3.945 0.414 1.00 0.00 C ATOM 535 CG HIS A 37 1.438 -2.931 0.801 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.453 -2.260 2.016 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.496 -2.518 -0.021 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.559 -1.475 1.803 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.249 -1.558 0.623 1.00 0.00 N ATOM 0 H HIS A 37 -1.695 -5.231 0.474 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.273 -2.592 0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.267 -4.678 1.213 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.702 -4.488 -0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.693 -2.896 -1.013 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.887 -0.789 2.570 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.080 -1.055 0.311 1.00 0.00 H new ATOM 547 N ARG A 38 -0.661 -2.973 -2.278 1.00 0.00 N ATOM 548 CA ARG A 38 -0.624 -2.181 -3.518 1.00 0.00 C ATOM 549 C ARG A 38 -2.001 -1.573 -3.826 1.00 0.00 C ATOM 550 O ARG A 38 -2.132 -0.351 -3.868 1.00 0.00 O ATOM 551 CB ARG A 38 -0.037 -3.011 -4.674 1.00 0.00 C ATOM 552 CG ARG A 38 -0.818 -4.287 -5.014 1.00 0.00 C ATOM 553 CD ARG A 38 -0.095 -5.110 -6.079 1.00 0.00 C ATOM 554 NE ARG A 38 -0.887 -6.308 -6.385 1.00 0.00 N ATOM 555 CZ ARG A 38 -0.461 -7.201 -7.271 1.00 0.00 C ATOM 556 NH1 ARG A 38 0.687 -7.053 -7.909 1.00 0.00 N ATOM 557 NH2 ARG A 38 -1.203 -8.260 -7.521 1.00 0.00 N ATOM 0 H ARG A 38 -0.510 -3.974 -2.399 1.00 0.00 H new ATOM 0 HA ARG A 38 0.048 -1.333 -3.383 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.011 -2.384 -5.564 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.987 -3.286 -4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.949 -4.887 -4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.814 -4.023 -5.369 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.048 -4.514 -6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.896 -5.395 -5.725 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.777 -6.457 -5.910 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.271 -6.237 -7.726 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.989 -7.755 -8.584 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.092 -8.386 -7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.889 -8.954 -8.199 1.00 0.00 H new ATOM 570 N CYS A 39 -3.033 -2.411 -3.936 1.00 0.00 N ATOM 571 CA CYS A 39 -4.397 -1.930 -4.227 1.00 0.00 C ATOM 572 C CYS A 39 -4.789 -0.609 -3.540 1.00 0.00 C ATOM 573 O CYS A 39 -5.264 0.326 -4.183 1.00 0.00 O ATOM 574 CB CYS A 39 -5.346 -3.039 -3.760 1.00 0.00 C ATOM 575 SG CYS A 39 -7.041 -2.673 -4.246 1.00 0.00 S ATOM 0 H CYS A 39 -2.958 -3.423 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.454 -1.714 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.038 -3.993 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.287 -3.142 -2.676 1.00 0.00 H new ATOM 580 N CYS A 40 -4.600 -0.539 -2.224 1.00 0.00 N ATOM 581 CA CYS A 40 -5.031 0.647 -1.471 1.00 0.00 C ATOM 582 C CYS A 40 -4.072 1.839 -1.626 1.00 0.00 C ATOM 583 O CYS A 40 -4.494 2.995 -1.625 1.00 0.00 O ATOM 584 CB CYS A 40 -5.178 0.275 0.008 1.00 0.00 C ATOM 585 SG CYS A 40 -5.515 -1.488 0.186 1.00 0.00 S ATOM 0 H CYS A 40 -4.162 -1.269 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.989 0.967 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.266 0.533 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.987 0.853 0.456 1.00 0.00 H new ATOM 590 N GLU A 41 -2.773 1.575 -1.733 1.00 0.00 N ATOM 591 CA GLU A 41 -1.792 2.666 -1.850 1.00 0.00 C ATOM 592 C GLU A 41 -1.725 3.289 -3.254 1.00 0.00 C ATOM 593 O GLU A 41 -1.303 4.437 -3.393 1.00 0.00 O ATOM 594 CB GLU A 41 -0.404 2.140 -1.456 1.00 0.00 C ATOM 595 CG GLU A 41 -0.308 1.739 0.022 1.00 0.00 C ATOM 596 CD GLU A 41 -0.470 2.933 0.953 1.00 0.00 C ATOM 597 OE1 GLU A 41 -1.555 3.299 1.403 1.00 0.00 O ATOM 598 OE2 GLU A 41 0.728 3.541 1.221 1.00 0.00 O ATOM 0 H GLU A 41 -2.374 0.636 -1.742 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.120 3.458 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.159 1.278 -2.077 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.342 2.907 -1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.076 0.998 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.656 1.265 0.206 1.00 0.00 H new ATOM 606 N GLU A 42 -2.033 2.528 -4.302 1.00 0.00 N ATOM 607 CA GLU A 42 -2.190 3.152 -5.625 1.00 0.00 C ATOM 608 C GLU A 42 -3.681 3.413 -5.875 1.00 0.00 C ATOM 609 O GLU A 42 -4.192 4.440 -5.429 1.00 0.00 O ATOM 610 CB GLU A 42 -1.500 2.335 -6.731 1.00 0.00 C ATOM 611 CG GLU A 42 0.032 2.365 -6.657 1.00 0.00 C ATOM 612 CD GLU A 42 0.597 1.533 -5.511 1.00 0.00 C ATOM 613 OE1 GLU A 42 0.612 0.304 -5.510 1.00 0.00 O ATOM 614 OE2 GLU A 42 1.087 2.317 -4.500 1.00 0.00 O ATOM 0 H GLU A 42 -2.175 1.518 -4.273 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.679 4.115 -5.646 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.837 1.300 -6.670 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.815 2.716 -7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.442 1.999 -7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.363 3.397 -6.545 1.00 0.00 H new ATOM 622 N GLN A 43 -4.370 2.486 -6.548 1.00 0.00 N ATOM 623 CA GLN A 43 -5.747 2.730 -7.038 1.00 0.00 C ATOM 624 C GLN A 43 -6.583 3.724 -6.217 1.00 0.00 C ATOM 625 O GLN A 43 -6.908 4.808 -6.700 1.00 0.00 O ATOM 626 CB GLN A 43 -6.492 1.386 -7.102 1.00 0.00 C ATOM 627 CG GLN A 43 -5.827 0.377 -8.047 1.00 0.00 C ATOM 628 CD GLN A 43 -6.600 -0.935 -8.087 1.00 0.00 C ATOM 629 OE1 GLN A 43 -6.392 -1.832 -7.272 1.00 0.00 O ATOM 630 NE2 GLN A 43 -7.505 -1.068 -9.038 1.00 0.00 N ATOM 0 H GLN A 43 -4.005 1.560 -6.770 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.629 3.195 -8.017 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.545 0.958 -6.101 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.517 1.560 -7.428 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.769 0.799 -9.051 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.804 0.189 -7.721 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.661 -0.311 -9.703 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.049 -1.928 -9.108 1.00 0.00 H new ATOM 639 N CYS A 44 -6.859 3.353 -4.964 1.00 0.00 N ATOM 640 CA CYS A 44 -7.705 4.147 -4.052 1.00 0.00 C ATOM 641 C CYS A 44 -7.947 5.624 -4.404 1.00 0.00 C ATOM 642 O CYS A 44 -9.061 6.013 -4.756 1.00 0.00 O ATOM 643 CB CYS A 44 -7.017 4.036 -2.689 1.00 0.00 C ATOM 644 SG CYS A 44 -7.985 4.850 -1.411 1.00 0.00 S ATOM 0 H CYS A 44 -6.504 2.493 -4.547 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.714 3.739 -4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.878 2.986 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.025 4.485 -2.741 1.00 0.00 H new