USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 321 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 GLN : amide:sc= 0.347 X(o=0.35,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 34:sc= 0.249 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0011 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.484 X(o=-0.48,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.185 K(o=-0.19,f=-1.8!) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.52) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -1.81 F(o=-5.2!,f=-1.8) USER MOD Single : B 26 TYR OH : rot 180:sc= -3.86! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.413 4.427 5.983 1.00 0.00 N ATOM 11 CA ILE A 2 -0.080 3.768 5.860 1.00 0.00 C ATOM 12 C ILE A 2 0.852 4.655 5.032 1.00 0.00 C ATOM 13 O ILE A 2 2.033 4.739 5.292 1.00 0.00 O ATOM 14 CB ILE A 2 -0.250 2.410 5.172 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.429 2.606 3.660 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.489 1.717 5.734 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.563 1.242 2.977 1.00 0.00 C ATOM 0 HA ILE A 2 0.351 3.621 6.850 1.00 0.00 H new ATOM 0 HB ILE A 2 0.636 1.802 5.354 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.314 3.211 3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.424 3.147 3.250 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.616 0.749 5.249 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.369 1.571 6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.367 2.335 5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.690 1.383 1.904 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.335 0.653 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.430 0.717 3.379 1.00 0.00 H new ATOM 29 N VAL A 3 0.319 5.311 4.039 1.00 0.00 N ATOM 30 CA VAL A 3 1.150 6.197 3.175 1.00 0.00 C ATOM 31 C VAL A 3 2.198 6.929 4.015 1.00 0.00 C ATOM 32 O VAL A 3 3.296 7.188 3.566 1.00 0.00 O ATOM 33 CB VAL A 3 0.232 7.203 2.497 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.022 8.017 1.471 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.898 6.449 1.794 1.00 0.00 C ATOM 0 H VAL A 3 -0.668 5.271 3.786 1.00 0.00 H new ATOM 0 HA VAL A 3 1.671 5.600 2.427 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.183 7.881 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.359 8.736 0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.830 8.549 1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.440 7.347 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.562 7.162 1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.477 5.775 1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.462 5.872 2.527 1.00 0.00 H new ATOM 45 N GLU A 4 1.875 7.254 5.237 1.00 0.00 N ATOM 46 CA GLU A 4 2.863 7.959 6.105 1.00 0.00 C ATOM 47 C GLU A 4 3.763 6.923 6.788 1.00 0.00 C ATOM 48 O GLU A 4 4.059 7.022 7.962 1.00 0.00 O ATOM 49 CB GLU A 4 2.120 8.775 7.167 1.00 0.00 C ATOM 50 CG GLU A 4 2.920 10.038 7.496 1.00 0.00 C ATOM 51 CD GLU A 4 1.966 11.143 7.953 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.319 10.956 8.970 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.898 12.157 7.278 1.00 0.00 O ATOM 0 H GLU A 4 0.972 7.063 5.672 1.00 0.00 H new ATOM 0 HA GLU A 4 3.473 8.629 5.499 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.128 9.045 6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.979 8.177 8.067 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.649 9.826 8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.479 10.365 6.620 1.00 0.00 H new ATOM 60 N GLN A 5 4.200 5.933 6.056 1.00 0.00 N ATOM 61 CA GLN A 5 5.080 4.886 6.647 1.00 0.00 C ATOM 62 C GLN A 5 5.597 3.986 5.523 1.00 0.00 C ATOM 63 O GLN A 5 6.777 3.721 5.417 1.00 0.00 O ATOM 64 CB GLN A 5 4.279 4.046 7.646 1.00 0.00 C ATOM 65 CG GLN A 5 4.609 4.495 9.073 1.00 0.00 C ATOM 66 CD GLN A 5 3.332 4.501 9.914 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.904 3.473 10.399 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.698 5.626 10.108 1.00 0.00 N ATOM 0 H GLN A 5 3.983 5.805 5.068 1.00 0.00 H new ATOM 0 HA GLN A 5 5.917 5.355 7.164 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.211 4.157 7.456 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.517 2.990 7.522 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.345 3.824 9.516 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.053 5.491 9.059 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.056 6.490 9.701 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.844 5.641 10.666 1.00 0.00 H new ATOM 77 N CYS A 6 4.714 3.523 4.680 1.00 0.00 N ATOM 78 CA CYS A 6 5.138 2.646 3.554 1.00 0.00 C ATOM 79 C CYS A 6 5.863 3.489 2.505 1.00 0.00 C ATOM 80 O CYS A 6 6.694 2.998 1.766 1.00 0.00 O ATOM 81 CB CYS A 6 3.901 2.000 2.930 1.00 0.00 C ATOM 82 SG CYS A 6 3.192 0.811 4.095 1.00 0.00 S ATOM 0 H CYS A 6 3.713 3.716 4.724 1.00 0.00 H new ATOM 0 HA CYS A 6 5.809 1.869 3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.165 2.764 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.169 1.499 2.000 1.00 0.00 H new ATOM 87 N CYS A 7 5.561 4.757 2.441 1.00 0.00 N ATOM 88 CA CYS A 7 6.243 5.632 1.448 1.00 0.00 C ATOM 89 C CYS A 7 7.509 6.204 2.085 1.00 0.00 C ATOM 90 O CYS A 7 8.613 5.885 1.690 1.00 0.00 O ATOM 91 CB CYS A 7 5.309 6.779 1.048 1.00 0.00 C ATOM 92 SG CYS A 7 6.242 8.027 0.125 1.00 0.00 S ATOM 0 H CYS A 7 4.873 5.223 3.032 1.00 0.00 H new ATOM 0 HA CYS A 7 6.501 5.055 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.489 6.398 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.864 7.226 1.937 1.00 0.00 H new ATOM 97 N THR A 8 7.356 7.040 3.078 1.00 0.00 N ATOM 98 CA THR A 8 8.548 7.624 3.751 1.00 0.00 C ATOM 99 C THR A 8 9.580 6.522 3.979 1.00 0.00 C ATOM 100 O THR A 8 10.768 6.767 4.039 1.00 0.00 O ATOM 101 CB THR A 8 8.129 8.226 5.096 1.00 0.00 C ATOM 102 OG1 THR A 8 7.543 7.215 5.902 1.00 0.00 O ATOM 103 CG2 THR A 8 7.116 9.347 4.863 1.00 0.00 C ATOM 0 H THR A 8 6.456 7.342 3.451 1.00 0.00 H new ATOM 0 HA THR A 8 8.980 8.406 3.127 1.00 0.00 H new ATOM 0 HB THR A 8 9.005 8.632 5.601 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.276 7.598 6.764 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.819 9.774 5.821 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.567 10.123 4.244 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.238 8.945 4.357 1.00 0.00 H new ATOM 111 N SER A 9 9.131 5.302 4.101 1.00 0.00 N ATOM 112 CA SER A 9 10.078 4.174 4.316 1.00 0.00 C ATOM 113 C SER A 9 9.453 2.889 3.771 1.00 0.00 C ATOM 114 O SER A 9 8.283 2.847 3.452 1.00 0.00 O ATOM 115 CB SER A 9 10.353 4.015 5.811 1.00 0.00 C ATOM 116 OG SER A 9 11.515 4.759 6.154 1.00 0.00 O ATOM 0 H SER A 9 8.146 5.039 4.061 1.00 0.00 H new ATOM 0 HA SER A 9 11.016 4.376 3.798 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.498 4.365 6.390 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.495 2.963 6.057 1.00 0.00 H new ATOM 0 HG SER A 9 11.563 5.565 5.599 1.00 0.00 H new ATOM 122 N ILE A 10 10.221 1.841 3.662 1.00 0.00 N ATOM 123 CA ILE A 10 9.661 0.565 3.135 1.00 0.00 C ATOM 124 C ILE A 10 8.993 -0.206 4.273 1.00 0.00 C ATOM 125 O ILE A 10 9.646 -0.849 5.069 1.00 0.00 O ATOM 126 CB ILE A 10 10.788 -0.274 2.533 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.683 0.623 1.672 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.188 -1.384 1.665 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.601 -0.240 0.805 1.00 0.00 C ATOM 0 H ILE A 10 11.209 1.812 3.914 1.00 0.00 H new ATOM 0 HA ILE A 10 8.921 0.780 2.364 1.00 0.00 H new ATOM 0 HB ILE A 10 11.380 -0.719 3.332 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.069 1.265 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.278 1.277 2.309 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.990 -1.983 1.235 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.549 -2.020 2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.597 -0.940 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.235 0.403 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.225 -0.864 1.445 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.998 -0.875 0.157 1.00 0.00 H new ATOM 141 N CYS A 11 7.691 -0.142 4.356 1.00 0.00 N ATOM 142 CA CYS A 11 6.974 -0.865 5.444 1.00 0.00 C ATOM 143 C CYS A 11 6.845 -2.346 5.079 1.00 0.00 C ATOM 144 O CYS A 11 7.583 -2.863 4.264 1.00 0.00 O ATOM 145 CB CYS A 11 5.578 -0.264 5.620 1.00 0.00 C ATOM 146 SG CYS A 11 4.557 -0.673 4.179 1.00 0.00 S ATOM 0 H CYS A 11 7.093 0.381 3.716 1.00 0.00 H new ATOM 0 HA CYS A 11 7.535 -0.768 6.373 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.116 -0.651 6.528 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.648 0.818 5.734 1.00 0.00 H new ATOM 151 N SER A 12 5.905 -3.027 5.676 1.00 0.00 N ATOM 152 CA SER A 12 5.718 -4.472 5.368 1.00 0.00 C ATOM 153 C SER A 12 4.350 -4.673 4.710 1.00 0.00 C ATOM 154 O SER A 12 3.542 -3.768 4.651 1.00 0.00 O ATOM 155 CB SER A 12 5.785 -5.277 6.662 1.00 0.00 C ATOM 156 OG SER A 12 5.219 -4.516 7.720 1.00 0.00 O ATOM 0 H SER A 12 5.258 -2.644 6.365 1.00 0.00 H new ATOM 0 HA SER A 12 6.502 -4.809 4.690 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.246 -6.217 6.547 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.820 -5.529 6.894 1.00 0.00 H new ATOM 0 HG SER A 12 5.259 -5.032 8.552 1.00 0.00 H new ATOM 162 N LEU A 13 4.084 -5.850 4.216 1.00 0.00 N ATOM 163 CA LEU A 13 2.766 -6.102 3.567 1.00 0.00 C ATOM 164 C LEU A 13 1.686 -6.218 4.642 1.00 0.00 C ATOM 165 O LEU A 13 0.504 -6.218 4.355 1.00 0.00 O ATOM 166 CB LEU A 13 2.831 -7.401 2.762 1.00 0.00 C ATOM 167 CG LEU A 13 1.899 -7.302 1.553 1.00 0.00 C ATOM 168 CD1 LEU A 13 2.455 -6.275 0.563 1.00 0.00 C ATOM 169 CD2 LEU A 13 1.806 -8.669 0.871 1.00 0.00 C ATOM 0 H LEU A 13 4.720 -6.647 4.233 1.00 0.00 H new ATOM 0 HA LEU A 13 2.526 -5.276 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.853 -7.585 2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.542 -8.244 3.389 1.00 0.00 H new ATOM 0 HG LEU A 13 0.908 -6.990 1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.791 -6.204 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.524 -5.302 1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.446 -6.587 0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.142 -8.601 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.798 -8.980 0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.412 -9.401 1.576 1.00 0.00 H new ATOM 181 N TYR A 14 2.078 -6.314 5.883 1.00 0.00 N ATOM 182 CA TYR A 14 1.078 -6.428 6.980 1.00 0.00 C ATOM 183 C TYR A 14 0.212 -5.165 7.004 1.00 0.00 C ATOM 184 O TYR A 14 -0.989 -5.227 7.182 1.00 0.00 O ATOM 185 CB TYR A 14 1.813 -6.581 8.315 1.00 0.00 C ATOM 186 CG TYR A 14 0.866 -6.311 9.461 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.453 -6.775 9.403 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.310 -5.596 10.580 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.330 -6.522 10.467 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.435 -5.345 11.643 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.886 -5.808 11.587 1.00 0.00 C ATOM 192 OH TYR A 14 -1.749 -5.561 12.634 1.00 0.00 O ATOM 0 H TYR A 14 3.052 -6.318 6.185 1.00 0.00 H new ATOM 0 HA TYR A 14 0.442 -7.298 6.817 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.223 -7.587 8.401 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.655 -5.890 8.357 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.795 -7.327 8.540 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.328 -5.238 10.623 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.349 -6.878 10.423 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.778 -4.794 12.506 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.281 -5.055 13.331 1.00 0.00 H new ATOM 202 N GLN A 15 0.810 -4.021 6.828 1.00 0.00 N ATOM 203 CA GLN A 15 0.021 -2.759 6.842 1.00 0.00 C ATOM 204 C GLN A 15 -0.928 -2.738 5.643 1.00 0.00 C ATOM 205 O GLN A 15 -2.043 -2.262 5.731 1.00 0.00 O ATOM 206 CB GLN A 15 0.971 -1.562 6.765 1.00 0.00 C ATOM 207 CG GLN A 15 1.931 -1.597 7.955 1.00 0.00 C ATOM 208 CD GLN A 15 1.485 -0.572 9.001 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.299 0.139 9.557 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.218 -0.465 9.291 1.00 0.00 N ATOM 0 H GLN A 15 1.812 -3.905 6.675 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.558 -2.702 7.764 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.532 -1.588 5.831 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.403 -0.632 6.770 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.948 -2.595 8.393 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.946 -1.377 7.624 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.464 -1.062 8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.091 0.216 9.985 1.00 0.00 H new ATOM 219 N LEU A 16 -0.498 -3.248 4.522 1.00 0.00 N ATOM 220 CA LEU A 16 -1.379 -3.255 3.322 1.00 0.00 C ATOM 221 C LEU A 16 -2.533 -4.232 3.544 1.00 0.00 C ATOM 222 O LEU A 16 -3.554 -4.160 2.888 1.00 0.00 O ATOM 223 CB LEU A 16 -0.570 -3.675 2.089 1.00 0.00 C ATOM 224 CG LEU A 16 0.641 -2.745 1.891 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.926 -2.608 0.397 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.358 -1.352 2.466 1.00 0.00 C ATOM 0 H LEU A 16 0.425 -3.660 4.386 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.780 -2.255 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.230 -4.704 2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.205 -3.647 1.204 1.00 0.00 H new ATOM 0 HG LEU A 16 1.498 -3.175 2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.783 -1.951 0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.145 -3.590 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.054 -2.186 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.228 -0.712 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.504 -0.918 1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.149 -1.434 3.533 1.00 0.00 H new ATOM 238 N GLU A 17 -2.387 -5.141 4.467 1.00 0.00 N ATOM 239 CA GLU A 17 -3.487 -6.110 4.732 1.00 0.00 C ATOM 240 C GLU A 17 -4.677 -5.355 5.325 1.00 0.00 C ATOM 241 O GLU A 17 -5.767 -5.879 5.432 1.00 0.00 O ATOM 242 CB GLU A 17 -3.007 -7.175 5.718 1.00 0.00 C ATOM 243 CG GLU A 17 -1.958 -8.060 5.044 1.00 0.00 C ATOM 244 CD GLU A 17 -1.818 -9.371 5.820 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.803 -9.803 6.395 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.728 -9.920 5.827 1.00 0.00 O ATOM 0 H GLU A 17 -1.556 -5.255 5.048 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.785 -6.596 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.583 -6.701 6.604 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.849 -7.781 6.053 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.248 -8.265 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.999 -7.542 5.008 1.00 0.00 H new ATOM 253 N ASN A 18 -4.473 -4.122 5.709 1.00 0.00 N ATOM 254 CA ASN A 18 -5.589 -3.324 6.289 1.00 0.00 C ATOM 255 C ASN A 18 -6.404 -2.699 5.157 1.00 0.00 C ATOM 256 O ASN A 18 -7.544 -2.315 5.334 1.00 0.00 O ATOM 257 CB ASN A 18 -5.017 -2.212 7.171 1.00 0.00 C ATOM 258 CG ASN A 18 -4.306 -2.829 8.376 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.393 -3.615 8.221 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.693 -2.506 9.580 1.00 0.00 N ATOM 0 H ASN A 18 -3.580 -3.634 5.645 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.227 -3.973 6.888 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.319 -1.601 6.598 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.817 -1.552 7.506 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.229 -2.914 10.392 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.460 -1.846 9.709 1.00 0.00 H new ATOM 267 N TYR A 19 -5.824 -2.586 3.994 1.00 0.00 N ATOM 268 CA TYR A 19 -6.558 -1.978 2.849 1.00 0.00 C ATOM 269 C TYR A 19 -7.453 -3.026 2.186 1.00 0.00 C ATOM 270 O TYR A 19 -8.004 -2.804 1.128 1.00 0.00 O ATOM 271 CB TYR A 19 -5.550 -1.434 1.834 1.00 0.00 C ATOM 272 CG TYR A 19 -5.171 -0.037 2.235 1.00 0.00 C ATOM 273 CD1 TYR A 19 -6.054 1.015 1.976 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.954 0.206 2.878 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.721 2.317 2.360 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.621 1.509 3.259 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.506 2.565 3.002 1.00 0.00 C ATOM 278 OH TYR A 19 -4.175 3.850 3.380 1.00 0.00 O ATOM 0 H TYR A 19 -4.872 -2.889 3.787 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.184 -1.162 3.212 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.666 -2.071 1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.982 -1.436 0.833 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.993 0.822 1.479 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.274 -0.609 3.079 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.403 3.130 2.160 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.680 1.702 3.752 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.427 3.822 4.013 1.00 0.00 H new ATOM 288 N CYS A 20 -7.616 -4.164 2.804 1.00 0.00 N ATOM 289 CA CYS A 20 -8.489 -5.217 2.211 1.00 0.00 C ATOM 290 C CYS A 20 -9.882 -5.126 2.833 1.00 0.00 C ATOM 291 O CYS A 20 -10.032 -4.845 4.006 1.00 0.00 O ATOM 292 CB CYS A 20 -7.897 -6.592 2.500 1.00 0.00 C ATOM 293 SG CYS A 20 -7.547 -7.453 0.942 1.00 0.00 S ATOM 0 H CYS A 20 -7.182 -4.410 3.694 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.557 -5.070 1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.981 -6.488 3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.592 -7.178 3.101 1.00 0.00 H new ATOM 298 N ASN A 21 -10.905 -5.363 2.058 1.00 0.00 N ATOM 299 CA ASN A 21 -12.288 -5.290 2.610 1.00 0.00 C ATOM 300 C ASN A 21 -12.765 -6.698 2.975 1.00 0.00 C ATOM 301 O ASN A 21 -13.687 -7.174 2.333 1.00 0.00 O ATOM 302 CB ASN A 21 -13.225 -4.690 1.561 1.00 0.00 C ATOM 303 CG ASN A 21 -14.377 -3.965 2.260 1.00 0.00 C ATOM 304 OD1 ASN A 21 -14.917 -4.453 3.234 1.00 0.00 O ATOM 305 ND2 ASN A 21 -14.782 -2.813 1.801 1.00 0.00 N ATOM 306 OXT ASN A 21 -12.199 -7.274 3.888 1.00 0.00 O ATOM 0 H ASN A 21 -10.844 -5.604 1.069 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.292 -4.662 3.501 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.678 -3.995 0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.615 -5.476 0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.550 -2.323 2.259 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.330 -2.402 0.984 1.00 0.00 H new ATOM 366 N GLN B 4 10.319 -1.237 -1.979 1.00 0.00 N ATOM 367 CA GLN B 4 10.269 0.010 -2.794 1.00 0.00 C ATOM 368 C GLN B 4 9.328 1.017 -2.132 1.00 0.00 C ATOM 369 O GLN B 4 8.222 0.686 -1.752 1.00 0.00 O ATOM 370 CB GLN B 4 9.749 -0.319 -4.196 1.00 0.00 C ATOM 371 CG GLN B 4 10.846 -1.013 -5.004 1.00 0.00 C ATOM 372 CD GLN B 4 11.251 -0.124 -6.182 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.213 0.614 -6.099 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.550 -0.162 -7.283 1.00 0.00 N ATOM 0 HA GLN B 4 11.270 0.437 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.872 -0.963 -4.127 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.435 0.594 -4.701 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.710 -1.211 -4.370 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.490 -1.977 -5.367 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.743 -0.781 -7.352 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.810 0.428 -8.074 1.00 0.00 H new ATOM 383 N HIS B 5 9.751 2.244 -1.994 1.00 0.00 N ATOM 384 CA HIS B 5 8.867 3.263 -1.363 1.00 0.00 C ATOM 385 C HIS B 5 7.581 3.376 -2.182 1.00 0.00 C ATOM 386 O HIS B 5 7.609 3.408 -3.396 1.00 0.00 O ATOM 387 CB HIS B 5 9.586 4.614 -1.334 1.00 0.00 C ATOM 388 CG HIS B 5 10.765 4.530 -0.403 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.661 4.004 0.875 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.081 4.897 -0.550 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.881 4.068 1.441 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.784 4.604 0.615 1.00 0.00 N ATOM 0 H HIS B 5 10.666 2.583 -2.290 1.00 0.00 H new ATOM 0 HA HIS B 5 8.626 2.967 -0.342 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.918 4.884 -2.337 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.902 5.396 -1.004 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.506 5.345 -1.436 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.103 3.727 2.442 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.775 4.764 0.798 1.00 0.00 H new ATOM 400 N LEU B 6 6.448 3.413 -1.533 1.00 0.00 N ATOM 401 CA LEU B 6 5.163 3.499 -2.284 1.00 0.00 C ATOM 402 C LEU B 6 4.470 4.834 -2.002 1.00 0.00 C ATOM 403 O LEU B 6 3.845 5.013 -0.976 1.00 0.00 O ATOM 404 CB LEU B 6 4.249 2.356 -1.844 1.00 0.00 C ATOM 405 CG LEU B 6 5.060 1.061 -1.752 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.279 0.026 -0.940 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.315 0.515 -3.161 1.00 0.00 C ATOM 0 H LEU B 6 6.357 3.387 -0.517 1.00 0.00 H new ATOM 0 HA LEU B 6 5.370 3.426 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.800 2.586 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.431 2.236 -2.555 1.00 0.00 H new ATOM 0 HG LEU B 6 6.013 1.265 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.856 -0.896 -0.874 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.097 0.412 0.063 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.326 -0.177 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.893 -0.407 -3.095 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.362 0.312 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.872 1.251 -3.741 1.00 0.00 H new ATOM 419 N CYS B 7 4.564 5.765 -2.910 1.00 0.00 N ATOM 420 CA CYS B 7 3.898 7.082 -2.699 1.00 0.00 C ATOM 421 C CYS B 7 2.962 7.374 -3.872 1.00 0.00 C ATOM 422 O CYS B 7 3.388 7.495 -5.003 1.00 0.00 O ATOM 423 CB CYS B 7 4.950 8.182 -2.606 1.00 0.00 C ATOM 424 SG CYS B 7 4.845 8.976 -0.982 1.00 0.00 S ATOM 0 H CYS B 7 5.073 5.672 -3.789 1.00 0.00 H new ATOM 0 HA CYS B 7 3.325 7.050 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.945 7.763 -2.755 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.793 8.918 -3.394 1.00 0.00 H new ATOM 429 N GLY B 8 1.689 7.492 -3.610 1.00 0.00 N ATOM 430 CA GLY B 8 0.726 7.779 -4.710 1.00 0.00 C ATOM 431 C GLY B 8 0.147 6.466 -5.242 1.00 0.00 C ATOM 432 O GLY B 8 -0.079 5.530 -4.500 1.00 0.00 O ATOM 0 H GLY B 8 1.275 7.402 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.076 8.421 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.227 8.319 -5.513 1.00 0.00 H new ATOM 436 N SER B 9 -0.095 6.391 -6.522 1.00 0.00 N ATOM 437 CA SER B 9 -0.662 5.139 -7.103 1.00 0.00 C ATOM 438 C SER B 9 0.319 3.985 -6.889 1.00 0.00 C ATOM 439 O SER B 9 -0.041 2.829 -6.985 1.00 0.00 O ATOM 440 CB SER B 9 -0.896 5.337 -8.600 1.00 0.00 C ATOM 441 OG SER B 9 0.332 5.688 -9.227 1.00 0.00 O ATOM 0 H SER B 9 0.075 7.142 -7.191 1.00 0.00 H new ATOM 0 HA SER B 9 -1.607 4.906 -6.613 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.294 4.423 -9.041 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.637 6.119 -8.763 1.00 0.00 H new ATOM 0 HG SER B 9 0.185 5.814 -10.188 1.00 0.00 H new ATOM 447 N HIS B 10 1.554 4.285 -6.597 1.00 0.00 N ATOM 448 CA HIS B 10 2.549 3.197 -6.378 1.00 0.00 C ATOM 449 C HIS B 10 2.057 2.277 -5.262 1.00 0.00 C ATOM 450 O HIS B 10 2.079 1.069 -5.388 1.00 0.00 O ATOM 451 CB HIS B 10 3.895 3.806 -5.982 1.00 0.00 C ATOM 452 CG HIS B 10 4.623 4.259 -7.216 1.00 0.00 C ATOM 453 ND1 HIS B 10 4.075 4.144 -8.484 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.861 4.828 -7.395 1.00 0.00 C ATOM 455 CE1 HIS B 10 4.970 4.630 -9.361 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.077 5.061 -8.750 1.00 0.00 N ATOM 0 H HIS B 10 1.917 5.233 -6.501 1.00 0.00 H new ATOM 0 HA HIS B 10 2.669 2.623 -7.297 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.741 4.649 -5.308 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.494 3.072 -5.443 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.560 5.059 -6.605 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.813 4.667 -10.429 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.903 5.473 -9.184 1.00 0.00 H new ATOM 464 N LEU B 11 1.612 2.833 -4.169 1.00 0.00 N ATOM 465 CA LEU B 11 1.117 1.979 -3.055 1.00 0.00 C ATOM 466 C LEU B 11 -0.133 1.234 -3.513 1.00 0.00 C ATOM 467 O LEU B 11 -0.399 0.128 -3.086 1.00 0.00 O ATOM 468 CB LEU B 11 0.784 2.848 -1.841 1.00 0.00 C ATOM 469 CG LEU B 11 1.383 2.209 -0.588 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.832 3.304 0.381 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.329 1.324 0.085 1.00 0.00 C ATOM 0 H LEU B 11 1.570 3.838 -4.000 1.00 0.00 H new ATOM 0 HA LEU B 11 1.889 1.263 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.183 3.853 -1.978 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.296 2.945 -1.733 1.00 0.00 H new ATOM 0 HG LEU B 11 2.244 1.600 -0.865 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.259 2.847 1.274 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.583 3.930 -0.100 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.975 3.916 0.661 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.754 0.867 0.979 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.533 1.931 0.363 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.014 0.543 -0.607 1.00 0.00 H new ATOM 483 N VAL B 12 -0.899 1.823 -4.389 1.00 0.00 N ATOM 484 CA VAL B 12 -2.123 1.136 -4.884 1.00 0.00 C ATOM 485 C VAL B 12 -1.697 -0.104 -5.671 1.00 0.00 C ATOM 486 O VAL B 12 -2.455 -1.039 -5.843 1.00 0.00 O ATOM 487 CB VAL B 12 -2.910 2.080 -5.794 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.967 1.285 -6.563 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.599 3.150 -4.945 1.00 0.00 C ATOM 0 H VAL B 12 -0.730 2.749 -4.782 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.756 0.847 -4.045 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.228 2.556 -6.499 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.528 1.958 -7.212 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.479 0.521 -7.168 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.648 0.809 -5.858 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.160 3.823 -5.593 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.280 2.673 -4.241 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.848 3.718 -4.395 1.00 0.00 H new ATOM 499 N GLU B 13 -0.481 -0.116 -6.144 1.00 0.00 N ATOM 500 CA GLU B 13 0.015 -1.289 -6.915 1.00 0.00 C ATOM 501 C GLU B 13 0.373 -2.415 -5.941 1.00 0.00 C ATOM 502 O GLU B 13 0.401 -3.575 -6.299 1.00 0.00 O ATOM 503 CB GLU B 13 1.256 -0.884 -7.714 1.00 0.00 C ATOM 504 CG GLU B 13 0.830 -0.112 -8.963 1.00 0.00 C ATOM 505 CD GLU B 13 0.500 -1.096 -10.086 1.00 0.00 C ATOM 506 OE1 GLU B 13 -0.641 -1.522 -10.160 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.396 -1.410 -10.855 1.00 0.00 O ATOM 0 H GLU B 13 0.193 0.641 -6.028 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.758 -1.634 -7.602 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.912 -0.268 -7.099 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.824 -1.770 -7.997 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.039 0.507 -8.741 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.628 0.560 -9.278 1.00 0.00 H new ATOM 514 N ALA B 14 0.638 -2.076 -4.709 1.00 0.00 N ATOM 515 CA ALA B 14 0.984 -3.121 -3.704 1.00 0.00 C ATOM 516 C ALA B 14 -0.248 -3.424 -2.849 1.00 0.00 C ATOM 517 O ALA B 14 -0.304 -4.419 -2.156 1.00 0.00 O ATOM 518 CB ALA B 14 2.115 -2.612 -2.807 1.00 0.00 C ATOM 0 H ALA B 14 0.630 -1.120 -4.355 1.00 0.00 H new ATOM 0 HA ALA B 14 1.308 -4.028 -4.215 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.368 -3.376 -2.072 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.991 -2.390 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.792 -1.707 -2.293 1.00 0.00 H new ATOM 524 N LEU B 15 -1.236 -2.572 -2.895 1.00 0.00 N ATOM 525 CA LEU B 15 -2.465 -2.809 -2.088 1.00 0.00 C ATOM 526 C LEU B 15 -3.383 -3.776 -2.837 1.00 0.00 C ATOM 527 O LEU B 15 -3.914 -4.710 -2.268 1.00 0.00 O ATOM 528 CB LEU B 15 -3.192 -1.482 -1.860 1.00 0.00 C ATOM 529 CG LEU B 15 -2.458 -0.690 -0.777 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.236 0.587 -0.451 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.337 -1.548 0.484 1.00 0.00 C ATOM 0 H LEU B 15 -1.244 -1.721 -3.458 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.192 -3.239 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.228 -0.909 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.223 -1.665 -1.558 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.464 -0.423 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.709 1.147 0.321 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.323 1.199 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.232 0.325 -0.093 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.814 -0.986 1.258 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.332 -1.815 0.839 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.778 -2.455 0.254 1.00 0.00 H new ATOM 543 N HIS B 16 -3.572 -3.562 -4.111 1.00 0.00 N ATOM 544 CA HIS B 16 -4.451 -4.477 -4.894 1.00 0.00 C ATOM 545 C HIS B 16 -3.796 -5.858 -4.965 1.00 0.00 C ATOM 546 O HIS B 16 -4.460 -6.875 -4.941 1.00 0.00 O ATOM 547 CB HIS B 16 -4.651 -3.909 -6.309 1.00 0.00 C ATOM 548 CG HIS B 16 -3.490 -4.282 -7.192 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.155 -3.983 -7.121 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.642 -5.069 -8.322 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.482 -4.573 -8.187 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.425 -5.216 -8.882 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.157 -2.796 -4.642 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.424 -4.565 -4.410 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.578 -4.293 -6.734 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -4.747 -2.824 -6.262 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.568 -5.488 -8.688 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.426 -4.522 -8.405 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.246 -5.752 -9.731 1.00 0.00 H new ATOM 560 N LEU B 17 -2.495 -5.898 -5.048 1.00 0.00 N ATOM 561 CA LEU B 17 -1.789 -7.206 -5.115 1.00 0.00 C ATOM 562 C LEU B 17 -2.142 -8.024 -3.875 1.00 0.00 C ATOM 563 O LEU B 17 -2.325 -9.223 -3.939 1.00 0.00 O ATOM 564 CB LEU B 17 -0.280 -6.963 -5.157 1.00 0.00 C ATOM 565 CG LEU B 17 0.450 -8.291 -5.351 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.058 -8.978 -6.621 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.951 -8.025 -5.483 1.00 0.00 C ATOM 0 H LEU B 17 -1.889 -5.078 -5.072 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.093 -7.748 -6.011 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.034 -6.280 -5.970 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.048 -6.489 -4.232 1.00 0.00 H new ATOM 0 HG LEU B 17 0.264 -8.937 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.465 -9.925 -6.756 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.128 -9.164 -6.531 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.127 -8.335 -7.481 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.477 -8.970 -5.622 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.132 -7.379 -6.342 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.315 -7.536 -4.579 1.00 0.00 H new ATOM 579 N VAL B 18 -2.249 -7.381 -2.744 1.00 0.00 N ATOM 580 CA VAL B 18 -2.599 -8.114 -1.500 1.00 0.00 C ATOM 581 C VAL B 18 -4.090 -8.456 -1.525 1.00 0.00 C ATOM 582 O VAL B 18 -4.518 -9.458 -0.987 1.00 0.00 O ATOM 583 CB VAL B 18 -2.294 -7.232 -0.286 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.545 -8.026 0.996 1.00 0.00 C ATOM 585 CG2 VAL B 18 -0.831 -6.789 -0.333 1.00 0.00 C ATOM 0 H VAL B 18 -2.108 -6.377 -2.630 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.014 -9.031 -1.434 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.940 -6.354 -0.302 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.328 -7.399 1.861 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.587 -8.343 1.030 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.899 -8.903 1.013 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.613 -6.161 0.531 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.184 -7.666 -0.316 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.651 -6.223 -1.247 1.00 0.00 H new ATOM 595 N CYS B 19 -4.884 -7.628 -2.149 1.00 0.00 N ATOM 596 CA CYS B 19 -6.348 -7.901 -2.218 1.00 0.00 C ATOM 597 C CYS B 19 -6.698 -8.422 -3.616 1.00 0.00 C ATOM 598 O CYS B 19 -6.498 -9.582 -3.919 1.00 0.00 O ATOM 599 CB CYS B 19 -7.118 -6.610 -1.926 1.00 0.00 C ATOM 600 SG CYS B 19 -6.728 -6.044 -0.250 1.00 0.00 S ATOM 0 H CYS B 19 -4.581 -6.773 -2.615 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.623 -8.653 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.852 -5.842 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.190 -6.783 -2.023 1.00 0.00 H new ATOM 605 N GLY B 20 -7.208 -7.580 -4.480 1.00 0.00 N ATOM 606 CA GLY B 20 -7.551 -8.047 -5.855 1.00 0.00 C ATOM 607 C GLY B 20 -9.051 -8.313 -5.965 1.00 0.00 C ATOM 608 O GLY B 20 -9.857 -7.402 -5.975 1.00 0.00 O ATOM 0 H GLY B 20 -7.400 -6.596 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.253 -7.296 -6.587 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.996 -8.956 -6.087 1.00 0.00 H new ATOM 612 N GLU B 21 -9.426 -9.557 -6.064 1.00 0.00 N ATOM 613 CA GLU B 21 -10.871 -9.906 -6.189 1.00 0.00 C ATOM 614 C GLU B 21 -11.706 -9.020 -5.264 1.00 0.00 C ATOM 615 O GLU B 21 -12.447 -8.166 -5.709 1.00 0.00 O ATOM 616 CB GLU B 21 -11.073 -11.374 -5.806 1.00 0.00 C ATOM 617 CG GLU B 21 -11.392 -12.190 -7.061 1.00 0.00 C ATOM 618 CD GLU B 21 -11.704 -13.635 -6.666 1.00 0.00 C ATOM 619 OE1 GLU B 21 -10.792 -14.320 -6.231 1.00 0.00 O ATOM 620 OE2 GLU B 21 -12.849 -14.032 -6.804 1.00 0.00 O ATOM 0 H GLU B 21 -8.790 -10.354 -6.064 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.190 -9.746 -7.219 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.175 -11.762 -5.325 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.885 -11.464 -5.085 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.242 -11.753 -7.585 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.547 -12.164 -7.749 1.00 0.00 H new ATOM 627 N ARG B 22 -11.597 -9.215 -3.979 1.00 0.00 N ATOM 628 CA ARG B 22 -12.390 -8.381 -3.034 1.00 0.00 C ATOM 629 C ARG B 22 -12.151 -6.903 -3.346 1.00 0.00 C ATOM 630 O ARG B 22 -13.075 -6.160 -3.612 1.00 0.00 O ATOM 631 CB ARG B 22 -11.957 -8.681 -1.596 1.00 0.00 C ATOM 632 CG ARG B 22 -12.459 -10.068 -1.188 1.00 0.00 C ATOM 633 CD ARG B 22 -13.944 -10.198 -1.533 1.00 0.00 C ATOM 634 NE ARG B 22 -14.652 -10.916 -0.436 1.00 0.00 N ATOM 635 CZ ARG B 22 -15.956 -10.882 -0.367 1.00 0.00 C ATOM 636 NH1 ARG B 22 -16.644 -10.219 -1.255 1.00 0.00 N ATOM 637 NH2 ARG B 22 -16.574 -11.513 0.594 1.00 0.00 N ATOM 0 H ARG B 22 -10.995 -9.914 -3.544 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.450 -8.611 -3.143 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.871 -8.638 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -12.356 -7.925 -0.920 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.887 -10.839 -1.703 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.309 -10.220 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -14.382 -9.210 -1.677 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -14.063 -10.739 -2.472 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.118 -11.434 0.262 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -16.164 -9.725 -2.007 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.662 -10.195 -1.197 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -16.039 -12.032 1.290 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.592 -11.487 0.649 1.00 0.00 H new ATOM 651 N GLY B 23 -10.922 -6.472 -3.317 1.00 0.00 N ATOM 652 CA GLY B 23 -10.626 -5.042 -3.616 1.00 0.00 C ATOM 653 C GLY B 23 -10.031 -4.371 -2.377 1.00 0.00 C ATOM 654 O GLY B 23 -9.944 -4.963 -1.321 1.00 0.00 O ATOM 0 H GLY B 23 -10.108 -7.047 -3.099 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.928 -4.971 -4.451 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.538 -4.527 -3.918 1.00 0.00 H new ATOM 658 N PHE B 24 -9.622 -3.138 -2.501 1.00 0.00 N ATOM 659 CA PHE B 24 -9.033 -2.428 -1.331 1.00 0.00 C ATOM 660 C PHE B 24 -9.434 -0.952 -1.377 1.00 0.00 C ATOM 661 O PHE B 24 -9.556 -0.365 -2.433 1.00 0.00 O ATOM 662 CB PHE B 24 -7.508 -2.549 -1.380 1.00 0.00 C ATOM 663 CG PHE B 24 -7.007 -2.041 -2.705 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.142 -2.838 -3.842 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.410 -0.776 -2.802 1.00 0.00 C ATOM 666 CE1 PHE B 24 -6.680 -2.380 -5.080 1.00 0.00 C ATOM 667 CE2 PHE B 24 -5.948 -0.314 -4.040 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.084 -1.117 -5.181 1.00 0.00 C ATOM 0 H PHE B 24 -9.670 -2.592 -3.361 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.402 -2.874 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.061 -1.978 -0.567 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.210 -3.588 -1.241 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.604 -3.811 -3.766 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.307 -0.158 -1.922 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.783 -3.000 -5.958 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.487 0.660 -4.116 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.729 -0.762 -6.137 1.00 0.00 H new ATOM 678 N PHE B 25 -9.635 -0.345 -0.238 1.00 0.00 N ATOM 679 CA PHE B 25 -10.025 1.092 -0.218 1.00 0.00 C ATOM 680 C PHE B 25 -8.797 1.946 0.099 1.00 0.00 C ATOM 681 O PHE B 25 -8.517 2.246 1.244 1.00 0.00 O ATOM 682 CB PHE B 25 -11.098 1.318 0.852 1.00 0.00 C ATOM 683 CG PHE B 25 -10.783 0.485 2.072 1.00 0.00 C ATOM 684 CD1 PHE B 25 -11.275 -0.820 2.172 1.00 0.00 C ATOM 685 CD2 PHE B 25 -9.999 1.021 3.102 1.00 0.00 C ATOM 686 CE1 PHE B 25 -10.986 -1.592 3.304 1.00 0.00 C ATOM 687 CE2 PHE B 25 -9.710 0.248 4.233 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.203 -1.057 4.334 1.00 0.00 C ATOM 0 H PHE B 25 -9.546 -0.783 0.679 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.423 1.375 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.140 2.373 1.121 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.079 1.050 0.460 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.878 -1.232 1.376 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.618 2.029 3.024 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.367 -2.600 3.382 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.106 0.660 5.028 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.980 -1.652 5.207 1.00 0.00 H new ATOM 698 N TYR B 26 -8.060 2.340 -0.903 1.00 0.00 N ATOM 699 CA TYR B 26 -6.850 3.172 -0.652 1.00 0.00 C ATOM 700 C TYR B 26 -7.280 4.570 -0.204 1.00 0.00 C ATOM 701 O TYR B 26 -8.365 5.024 -0.506 1.00 0.00 O ATOM 702 CB TYR B 26 -6.021 3.275 -1.935 1.00 0.00 C ATOM 703 CG TYR B 26 -4.643 3.803 -1.609 1.00 0.00 C ATOM 704 CD1 TYR B 26 -3.961 3.341 -0.477 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.047 4.756 -2.444 1.00 0.00 C ATOM 706 CE1 TYR B 26 -2.685 3.832 -0.179 1.00 0.00 C ATOM 707 CE2 TYR B 26 -2.769 5.248 -2.146 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.089 4.785 -1.013 1.00 0.00 C ATOM 709 OH TYR B 26 -0.830 5.269 -0.721 1.00 0.00 O ATOM 0 H TYR B 26 -8.243 2.122 -1.883 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.246 2.710 0.129 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.943 2.297 -2.409 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.515 3.936 -2.647 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.420 2.605 0.167 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.572 5.112 -3.318 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.160 3.475 0.695 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.309 5.983 -2.790 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.565 5.922 -1.402 1.00 0.00 H new ATOM 719 N THR B 27 -6.435 5.258 0.515 1.00 0.00 N ATOM 720 CA THR B 27 -6.798 6.624 0.981 1.00 0.00 C ATOM 721 C THR B 27 -5.618 7.573 0.757 1.00 0.00 C ATOM 722 O THR B 27 -5.023 8.055 1.702 1.00 0.00 O ATOM 723 CB THR B 27 -7.143 6.577 2.472 1.00 0.00 C ATOM 724 OG1 THR B 27 -8.003 5.473 2.722 1.00 0.00 O ATOM 725 CG2 THR B 27 -7.845 7.875 2.877 1.00 0.00 C ATOM 0 H THR B 27 -5.511 4.933 0.799 1.00 0.00 H new ATOM 0 HA THR B 27 -7.660 6.983 0.419 1.00 0.00 H new ATOM 0 HB THR B 27 -6.228 6.465 3.054 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.224 5.440 3.676 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.090 7.840 3.939 1.00 0.00 H new ATOM 0 HG22 THR B 27 -7.185 8.721 2.684 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.761 7.990 2.297 1.00 0.00 H new