USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 494 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 7 LYS NZ :NH3+ -177:sc= 1.5 (180deg=1.44) USER MOD Single : A 10 SER OG : rot 39:sc= 0.0103 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.12 K(o=-0.12,f=-0.95) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 33:sc=0.000912 USER MOD Single : A 67 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.3!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 100:sc= 0.424 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 8.634 -3.232 -6.155 1.00 52.22 N ATOM 42 CA CYS A 4 8.971 -4.387 -6.978 1.00 21.31 C ATOM 43 C CYS A 4 10.481 -4.609 -7.013 1.00 74.32 C ATOM 44 O CYS A 4 11.250 -3.798 -6.496 1.00 44.11 O ATOM 45 CB CYS A 4 8.440 -4.199 -8.401 1.00 51.15 C ATOM 46 SG CYS A 4 9.089 -2.721 -9.247 1.00 11.12 S ATOM 0 HA CYS A 4 8.502 -5.266 -6.535 1.00 21.31 H new ATOM 0 HB2 CYS A 4 8.690 -5.081 -8.990 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.352 -4.137 -8.366 1.00 51.15 H new ATOM 51 N ILE A 5 10.897 -5.712 -7.626 1.00 31.52 N ATOM 52 CA ILE A 5 12.314 -6.040 -7.729 1.00 72.10 C ATOM 53 C ILE A 5 13.038 -5.063 -8.649 1.00 53.01 C ATOM 54 O ILE A 5 12.591 -4.795 -9.764 1.00 4.05 O ATOM 55 CB ILE A 5 12.522 -7.472 -8.253 1.00 12.53 C ATOM 56 CG1 ILE A 5 11.863 -8.485 -7.314 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.008 -7.770 -8.403 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.413 -9.750 -8.011 1.00 31.22 C ATOM 0 H ILE A 5 10.273 -6.393 -8.059 1.00 31.52 H new ATOM 0 HA ILE A 5 12.730 -5.965 -6.724 1.00 72.10 H new ATOM 0 HB ILE A 5 12.052 -7.556 -9.233 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.566 -8.746 -6.523 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.003 -8.018 -6.835 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.140 -8.786 -8.774 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.451 -7.066 -9.107 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.498 -7.671 -7.435 1.00 31.52 H new ATOM 0 HD11 ILE A 5 10.955 -10.422 -7.285 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.686 -9.501 -8.784 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.273 -10.240 -8.467 1.00 31.22 H new ATOM 70 N ARG A 6 14.161 -4.534 -8.173 1.00 34.14 N ATOM 71 CA ARG A 6 14.949 -3.587 -8.953 1.00 41.52 C ATOM 72 C ARG A 6 15.634 -4.284 -10.124 1.00 31.32 C ATOM 73 O ARG A 6 16.065 -5.432 -10.012 1.00 14.52 O ATOM 74 CB ARG A 6 15.996 -2.909 -8.065 1.00 30.43 C ATOM 75 CG ARG A 6 15.395 -2.067 -6.952 1.00 22.22 C ATOM 76 CD ARG A 6 15.309 -2.845 -5.649 1.00 30.33 C ATOM 77 NE ARG A 6 15.315 -1.964 -4.483 1.00 51.53 N ATOM 78 CZ ARG A 6 16.411 -1.394 -3.997 1.00 44.12 C ATOM 79 NH1 ARG A 6 17.586 -1.612 -4.574 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 16.335 -0.605 -2.934 1.00 11.21 N ATOM 0 H ARG A 6 14.545 -4.745 -7.252 1.00 34.14 H new ATOM 0 HA ARG A 6 14.273 -2.830 -9.349 1.00 41.52 H new ATOM 0 HB2 ARG A 6 16.637 -3.673 -7.626 1.00 30.43 H new ATOM 0 HB3 ARG A 6 16.632 -2.277 -8.685 1.00 30.43 H new ATOM 0 HG2 ARG A 6 16.000 -1.173 -6.804 1.00 22.22 H new ATOM 0 HG3 ARG A 6 14.399 -1.733 -7.244 1.00 22.22 H new ATOM 0 HD2 ARG A 6 14.399 -3.445 -5.645 1.00 30.33 H new ATOM 0 HD3 ARG A 6 16.148 -3.537 -5.584 1.00 30.33 H new ATOM 0 HE ARG A 6 14.427 -1.777 -4.017 1.00 51.53 H new ATOM 0 HH11 ARG A 6 17.648 -2.218 -5.392 1.00 51.33 H new ATOM 0 HH12 ARG A 6 18.427 -1.173 -4.200 1.00 51.33 H new ATOM 0 HH21 ARG A 6 15.433 -0.435 -2.488 1.00 11.21 H new ATOM 0 HH22 ARG A 6 17.178 -0.168 -2.562 1.00 11.21 H new ATOM 94 N LYS A 7 15.732 -3.582 -11.248 1.00 12.45 N ATOM 95 CA LYS A 7 16.364 -4.132 -12.442 1.00 74.33 C ATOM 96 C LYS A 7 17.784 -4.601 -12.137 1.00 3.13 C ATOM 97 O LYS A 7 18.522 -3.941 -11.405 1.00 45.21 O ATOM 98 CB LYS A 7 16.390 -3.087 -13.558 1.00 25.23 C ATOM 99 CG LYS A 7 16.710 -3.665 -14.926 1.00 71.33 C ATOM 100 CD LYS A 7 16.437 -2.661 -16.033 1.00 42.04 C ATOM 101 CE LYS A 7 17.534 -1.611 -16.115 1.00 22.14 C ATOM 102 NZ LYS A 7 18.689 -2.077 -16.931 1.00 43.20 N1+ ATOM 0 H LYS A 7 15.382 -2.630 -11.357 1.00 12.45 H new ATOM 0 HA LYS A 7 15.778 -4.990 -12.771 1.00 74.33 H new ATOM 0 HB2 LYS A 7 15.421 -2.589 -13.601 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.129 -2.325 -13.313 1.00 25.23 H new ATOM 0 HG2 LYS A 7 17.757 -3.968 -14.958 1.00 71.33 H new ATOM 0 HG3 LYS A 7 16.113 -4.562 -15.092 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.358 -3.182 -16.987 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.478 -2.174 -15.856 1.00 42.04 H new ATOM 0 HE2 LYS A 7 17.129 -0.696 -16.548 1.00 22.14 H new ATOM 0 HE3 LYS A 7 17.876 -1.364 -15.110 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 19.436 -1.354 -16.920 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 19.060 -2.964 -16.533 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 18.379 -2.240 -17.910 1.00 43.20 H new ATOM 116 N TRP A 8 18.160 -5.741 -12.705 1.00 12.14 N ATOM 117 CA TRP A 8 19.493 -6.296 -12.495 1.00 60.14 C ATOM 118 C TRP A 8 19.756 -6.533 -11.012 1.00 43.13 C ATOM 119 O TRP A 8 20.769 -6.086 -10.472 1.00 71.13 O ATOM 120 CB TRP A 8 20.555 -5.358 -13.071 1.00 3.43 C ATOM 121 CG TRP A 8 20.583 -5.340 -14.569 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.295 -4.281 -15.381 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.914 -6.432 -15.432 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.428 -4.650 -16.698 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.807 -5.964 -16.757 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.293 -7.760 -15.217 1.00 2.53 C ATOM 127 CZ2 TRP A 8 21.065 -6.778 -17.857 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.547 -8.566 -16.310 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.434 -8.073 -17.616 1.00 64.05 C ATOM 0 H TRP A 8 17.562 -6.299 -13.314 1.00 12.14 H new ATOM 0 HA TRP A 8 19.546 -7.254 -13.012 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.373 -4.347 -12.706 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.535 -5.659 -12.700 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.005 -3.298 -15.039 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.270 -4.043 -17.502 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.386 -8.149 -14.214 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.977 -6.400 -18.865 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 21.838 -9.594 -16.155 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.642 -8.728 -18.449 1.00 64.05 H new ATOM 140 N LEU A 9 18.839 -7.238 -10.358 1.00 24.33 N ATOM 141 CA LEU A 9 18.974 -7.535 -8.935 1.00 13.42 C ATOM 142 C LEU A 9 18.853 -9.033 -8.679 1.00 32.14 C ATOM 143 O LEU A 9 19.812 -9.679 -8.254 1.00 32.51 O ATOM 144 CB LEU A 9 17.910 -6.782 -8.135 1.00 64.42 C ATOM 145 CG LEU A 9 18.052 -6.835 -6.613 1.00 13.01 C ATOM 146 CD1 LEU A 9 19.340 -6.157 -6.174 1.00 21.52 C ATOM 147 CD2 LEU A 9 16.850 -6.186 -5.942 1.00 2.10 C ATOM 0 H LEU A 9 17.995 -7.614 -10.789 1.00 24.33 H new ATOM 0 HA LEU A 9 19.962 -7.208 -8.612 1.00 13.42 H new ATOM 0 HB2 LEU A 9 17.923 -5.737 -8.445 1.00 64.42 H new ATOM 0 HB3 LEU A 9 16.932 -7.182 -8.403 1.00 64.42 H new ATOM 0 HG LEU A 9 18.093 -7.880 -6.307 1.00 13.01 H new ATOM 0 HD11 LEU A 9 19.424 -6.204 -5.088 1.00 21.52 H new ATOM 0 HD12 LEU A 9 20.191 -6.665 -6.627 1.00 21.52 H new ATOM 0 HD13 LEU A 9 19.329 -5.114 -6.492 1.00 21.52 H new ATOM 0 HD21 LEU A 9 16.968 -6.233 -4.859 1.00 2.10 H new ATOM 0 HD22 LEU A 9 16.777 -5.144 -6.254 1.00 2.10 H new ATOM 0 HD23 LEU A 9 15.942 -6.715 -6.231 1.00 2.10 H new ATOM 159 N SER A 10 17.671 -9.581 -8.941 1.00 45.25 N ATOM 160 CA SER A 10 17.426 -11.003 -8.736 1.00 64.14 C ATOM 161 C SER A 10 16.021 -11.383 -9.194 1.00 64.00 C ATOM 162 O SER A 10 15.032 -10.793 -8.760 1.00 53.42 O ATOM 163 CB SER A 10 17.610 -11.368 -7.262 1.00 54.12 C ATOM 164 OG SER A 10 16.997 -10.407 -6.419 1.00 65.41 O ATOM 0 H SER A 10 16.868 -9.061 -9.296 1.00 45.25 H new ATOM 0 HA SER A 10 18.148 -11.560 -9.333 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.180 -12.351 -7.071 1.00 54.12 H new ATOM 0 HB3 SER A 10 18.673 -11.435 -7.030 1.00 54.12 H new ATOM 0 HG SER A 10 16.145 -10.123 -6.812 1.00 65.41 H new ATOM 170 N CYS A 11 15.940 -12.376 -10.076 1.00 71.34 N ATOM 171 CA CYS A 11 14.658 -12.836 -10.594 1.00 40.34 C ATOM 172 C CYS A 11 14.194 -14.091 -9.861 1.00 4.42 C ATOM 173 O CYS A 11 13.007 -14.416 -9.854 1.00 25.34 O ATOM 174 CB CYS A 11 14.763 -13.117 -12.095 1.00 32.52 C ATOM 175 SG CYS A 11 13.191 -13.613 -12.869 1.00 22.00 S ATOM 0 H CYS A 11 16.748 -12.877 -10.446 1.00 71.34 H new ATOM 0 HA CYS A 11 13.923 -12.048 -10.429 1.00 40.34 H new ATOM 0 HB2 CYS A 11 15.137 -12.224 -12.596 1.00 32.52 H new ATOM 0 HB3 CYS A 11 15.499 -13.904 -12.256 1.00 32.52 H new ATOM 180 N VAL A 12 15.139 -14.793 -9.244 1.00 1.33 N ATOM 181 CA VAL A 12 14.828 -16.012 -8.506 1.00 2.34 C ATOM 182 C VAL A 12 13.692 -15.780 -7.516 1.00 65.54 C ATOM 183 O VAL A 12 12.861 -16.661 -7.292 1.00 52.14 O ATOM 184 CB VAL A 12 16.060 -16.537 -7.745 1.00 70.43 C ATOM 185 CG1 VAL A 12 15.749 -17.869 -7.080 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.251 -16.663 -8.681 1.00 54.01 C ATOM 0 H VAL A 12 16.127 -14.539 -9.240 1.00 1.33 H new ATOM 0 HA VAL A 12 14.520 -16.757 -9.240 1.00 2.34 H new ATOM 0 HB VAL A 12 16.316 -15.820 -6.965 1.00 70.43 H new ATOM 0 HG11 VAL A 12 16.631 -18.224 -6.547 1.00 73.24 H new ATOM 0 HG12 VAL A 12 14.927 -17.741 -6.376 1.00 73.24 H new ATOM 0 HG13 VAL A 12 15.466 -18.598 -7.840 1.00 73.24 H new ATOM 0 HG21 VAL A 12 18.112 -17.035 -8.126 1.00 54.01 H new ATOM 0 HG22 VAL A 12 17.010 -17.358 -9.485 1.00 54.01 H new ATOM 0 HG23 VAL A 12 17.486 -15.686 -9.104 1.00 54.01 H new ATOM 196 N ASP A 13 13.662 -14.590 -6.928 1.00 50.12 N ATOM 197 CA ASP A 13 12.626 -14.241 -5.962 1.00 21.44 C ATOM 198 C ASP A 13 11.237 -14.380 -6.580 1.00 13.52 C ATOM 199 O ASP A 13 10.338 -14.969 -5.981 1.00 20.24 O ATOM 200 CB ASP A 13 12.831 -12.811 -5.457 1.00 4.14 C ATOM 201 CG ASP A 13 13.781 -12.746 -4.277 1.00 12.14 C ATOM 202 OD1 ASP A 13 14.557 -13.705 -4.085 1.00 63.11 O ATOM 203 OD2 ASP A 13 13.748 -11.734 -3.546 1.00 51.22 O1- ATOM 0 H ASP A 13 14.342 -13.851 -7.103 1.00 50.12 H new ATOM 0 HA ASP A 13 12.701 -14.930 -5.121 1.00 21.44 H new ATOM 0 HB2 ASP A 13 13.220 -12.194 -6.267 1.00 4.14 H new ATOM 0 HB3 ASP A 13 11.868 -12.389 -5.169 1.00 4.14 H new ATOM 208 N ARG A 14 11.072 -13.835 -7.780 1.00 34.15 N ATOM 209 CA ARG A 14 9.793 -13.897 -8.478 1.00 11.34 C ATOM 210 C ARG A 14 9.894 -13.251 -9.857 1.00 1.34 C ATOM 211 O ARG A 14 10.191 -12.062 -9.977 1.00 5.14 O ATOM 212 CB ARG A 14 8.705 -13.203 -7.655 1.00 44.02 C ATOM 213 CG ARG A 14 9.063 -11.783 -7.247 1.00 11.43 C ATOM 214 CD ARG A 14 8.194 -11.299 -6.098 1.00 33.34 C ATOM 215 NE ARG A 14 8.642 -11.828 -4.812 1.00 31.23 N ATOM 216 CZ ARG A 14 8.035 -11.570 -3.659 1.00 33.30 C ATOM 217 NH1 ARG A 14 6.960 -10.794 -3.631 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 8.502 -12.088 -2.531 1.00 13.11 N ATOM 0 H ARG A 14 11.807 -13.345 -8.290 1.00 34.15 H new ATOM 0 HA ARG A 14 9.528 -14.946 -8.607 1.00 11.34 H new ATOM 0 HB2 ARG A 14 7.781 -13.184 -8.233 1.00 44.02 H new ATOM 0 HB3 ARG A 14 8.509 -13.791 -6.759 1.00 44.02 H new ATOM 0 HG2 ARG A 14 10.112 -11.741 -6.954 1.00 11.43 H new ATOM 0 HG3 ARG A 14 8.943 -11.117 -8.101 1.00 11.43 H new ATOM 0 HD2 ARG A 14 8.208 -10.210 -6.067 1.00 33.34 H new ATOM 0 HD3 ARG A 14 7.161 -11.599 -6.273 1.00 33.34 H new ATOM 0 HE ARG A 14 9.466 -12.429 -4.799 1.00 31.23 H new ATOM 0 HH11 ARG A 14 6.597 -10.394 -4.496 1.00 64.12 H new ATOM 0 HH12 ARG A 14 6.496 -10.598 -2.744 1.00 64.12 H new ATOM 0 HH21 ARG A 14 9.328 -12.686 -2.548 1.00 13.11 H new ATOM 0 HH22 ARG A 14 8.035 -11.889 -1.646 1.00 13.11 H new ATOM 232 N LYS A 15 9.644 -14.041 -10.894 1.00 52.10 N ATOM 233 CA LYS A 15 9.705 -13.549 -12.265 1.00 21.15 C ATOM 234 C LYS A 15 8.403 -12.855 -12.653 1.00 23.41 C ATOM 235 O LYS A 15 8.409 -11.865 -13.382 1.00 3.31 O ATOM 236 CB LYS A 15 9.990 -14.700 -13.232 1.00 22.05 C ATOM 237 CG LYS A 15 8.869 -15.723 -13.305 1.00 60.24 C ATOM 238 CD LYS A 15 9.250 -16.906 -14.180 1.00 23.34 C ATOM 239 CE LYS A 15 10.032 -17.949 -13.397 1.00 43.34 C ATOM 240 NZ LYS A 15 10.965 -18.714 -14.271 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.397 -15.027 -10.811 1.00 52.10 H new ATOM 0 HA LYS A 15 10.516 -12.823 -12.327 1.00 21.15 H new ATOM 0 HB2 LYS A 15 10.164 -14.292 -14.228 1.00 22.05 H new ATOM 0 HB3 LYS A 15 10.909 -15.201 -12.927 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.629 -16.074 -12.301 1.00 60.24 H new ATOM 0 HG3 LYS A 15 7.970 -15.251 -13.701 1.00 60.24 H new ATOM 0 HD2 LYS A 15 8.349 -17.360 -14.593 1.00 23.34 H new ATOM 0 HD3 LYS A 15 9.847 -16.559 -15.023 1.00 23.34 H new ATOM 0 HE2 LYS A 15 10.597 -17.460 -12.603 1.00 43.34 H new ATOM 0 HE3 LYS A 15 9.338 -18.638 -12.916 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 11.479 -19.415 -13.700 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 10.424 -19.202 -15.013 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 11.644 -18.060 -14.710 1.00 34.55 H new ATOM 254 N ASN A 16 7.288 -13.382 -12.158 1.00 74.22 N ATOM 255 CA ASN A 16 5.977 -12.814 -12.452 1.00 2.32 C ATOM 256 C ASN A 16 5.773 -11.502 -11.700 1.00 61.22 C ATOM 257 O ASN A 16 4.818 -10.769 -11.958 1.00 13.45 O ATOM 258 CB ASN A 16 4.873 -13.806 -12.082 1.00 35.24 C ATOM 259 CG ASN A 16 3.571 -13.516 -12.802 1.00 64.51 C ATOM 260 OD1 ASN A 16 3.476 -13.663 -14.020 1.00 50.32 O ATOM 261 ND2 ASN A 16 2.557 -13.102 -12.050 1.00 31.22 N ATOM 0 H ASN A 16 7.266 -14.202 -11.551 1.00 74.22 H new ATOM 0 HA ASN A 16 5.928 -12.611 -13.522 1.00 2.32 H new ATOM 0 HB2 ASN A 16 5.201 -14.817 -12.323 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.705 -13.774 -11.006 1.00 35.24 H new ATOM 0 HD21 ASN A 16 1.656 -12.892 -12.479 1.00 31.22 H new ATOM 0 HD22 ASN A 16 2.680 -12.994 -11.043 1.00 31.22 H new ATOM 268 N ASP A 17 6.676 -11.213 -10.770 1.00 63.14 N ATOM 269 CA ASP A 17 6.596 -9.989 -9.981 1.00 4.05 C ATOM 270 C ASP A 17 7.921 -9.235 -10.012 1.00 14.43 C ATOM 271 O ASP A 17 8.301 -8.584 -9.038 1.00 10.22 O ATOM 272 CB ASP A 17 6.213 -10.313 -8.536 1.00 62.44 C ATOM 273 CG ASP A 17 4.720 -10.507 -8.362 1.00 12.13 C ATOM 274 OD1 ASP A 17 4.102 -11.162 -9.227 1.00 64.23 O ATOM 275 OD2 ASP A 17 4.167 -10.003 -7.361 1.00 23.40 O1- ATOM 0 H ASP A 17 7.472 -11.809 -10.544 1.00 63.14 H new ATOM 0 HA ASP A 17 5.827 -9.353 -10.419 1.00 4.05 H new ATOM 0 HB2 ASP A 17 6.733 -11.217 -8.219 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.550 -9.507 -7.884 1.00 62.44 H new ATOM 280 N CYS A 18 8.622 -9.327 -11.137 1.00 22.14 N ATOM 281 CA CYS A 18 9.905 -8.654 -11.295 1.00 12.03 C ATOM 282 C CYS A 18 9.752 -7.145 -11.138 1.00 12.24 C ATOM 283 O CYS A 18 10.206 -6.564 -10.152 1.00 15.22 O ATOM 284 CB CYS A 18 10.507 -8.977 -12.665 1.00 65.22 C ATOM 285 SG CYS A 18 11.726 -10.330 -12.642 1.00 64.10 S ATOM 0 H CYS A 18 8.323 -9.861 -11.953 1.00 22.14 H new ATOM 0 HA CYS A 18 10.575 -9.015 -10.515 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.702 -9.240 -13.351 1.00 65.22 H new ATOM 0 HB3 CYS A 18 10.983 -8.080 -13.061 1.00 65.22 H new ATOM 290 N CYS A 19 9.110 -6.515 -12.115 1.00 52.34 N ATOM 291 CA CYS A 19 8.897 -5.074 -12.087 1.00 50.21 C ATOM 292 C CYS A 19 8.129 -4.612 -13.323 1.00 44.05 C ATOM 293 O CYS A 19 7.649 -5.429 -14.107 1.00 61.25 O ATOM 294 CB CYS A 19 10.237 -4.340 -12.001 1.00 45.44 C ATOM 295 SG CYS A 19 10.260 -2.972 -10.798 1.00 3.21 S ATOM 0 H CYS A 19 8.727 -6.981 -12.938 1.00 52.34 H new ATOM 0 HA CYS A 19 8.304 -4.838 -11.204 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.015 -5.056 -11.736 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.488 -3.947 -12.986 1.00 45.44 H new ATOM 300 N GLU A 20 8.020 -3.298 -13.488 1.00 0.41 N ATOM 301 CA GLU A 20 7.311 -2.729 -14.629 1.00 21.12 C ATOM 302 C GLU A 20 8.236 -2.601 -15.835 1.00 12.24 C ATOM 303 O GLU A 20 9.182 -1.815 -15.827 1.00 33.41 O ATOM 304 CB GLU A 20 6.735 -1.359 -14.267 1.00 34.22 C ATOM 305 CG GLU A 20 5.942 -0.714 -15.392 1.00 61.45 C ATOM 306 CD GLU A 20 5.143 0.488 -14.929 1.00 22.34 C ATOM 307 OE1 GLU A 20 4.036 0.292 -14.385 1.00 41.52 O ATOM 308 OE2 GLU A 20 5.625 1.626 -15.110 1.00 2.13 O1- ATOM 0 H GLU A 20 8.413 -2.608 -12.848 1.00 0.41 H new ATOM 0 HA GLU A 20 6.494 -3.402 -14.889 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.091 -1.464 -13.394 1.00 34.22 H new ATOM 0 HB3 GLU A 20 7.551 -0.695 -13.982 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.626 -0.408 -16.184 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.265 -1.451 -15.823 1.00 61.45 H new ATOM 315 N GLY A 21 7.955 -3.383 -16.875 1.00 40.44 N ATOM 316 CA GLY A 21 8.770 -3.343 -18.074 1.00 52.55 C ATOM 317 C GLY A 21 10.014 -4.202 -17.959 1.00 53.30 C ATOM 318 O GLY A 21 11.065 -3.862 -18.503 1.00 0.22 O ATOM 0 H GLY A 21 7.178 -4.043 -16.907 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.177 -3.680 -18.924 1.00 52.55 H new ATOM 0 HA3 GLY A 21 9.061 -2.313 -18.277 1.00 52.55 H new ATOM 322 N LEU A 22 9.896 -5.318 -17.247 1.00 13.10 N ATOM 323 CA LEU A 22 11.021 -6.228 -17.060 1.00 41.51 C ATOM 324 C LEU A 22 10.612 -7.667 -17.357 1.00 64.04 C ATOM 325 O LEU A 22 9.426 -7.996 -17.367 1.00 31.15 O ATOM 326 CB LEU A 22 11.556 -6.122 -15.631 1.00 20.40 C ATOM 327 CG LEU A 22 12.187 -4.783 -15.247 1.00 3.03 C ATOM 328 CD1 LEU A 22 12.793 -4.858 -13.855 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.240 -4.377 -16.269 1.00 73.44 C ATOM 0 H LEU A 22 9.033 -5.614 -16.790 1.00 13.10 H new ATOM 0 HA LEU A 22 11.808 -5.942 -17.758 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.736 -6.325 -14.942 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.299 -6.906 -15.483 1.00 20.40 H new ATOM 0 HG LEU A 22 11.405 -4.024 -15.239 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.237 -3.896 -13.599 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.015 -5.102 -13.132 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.562 -5.630 -13.834 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.678 -3.422 -15.980 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.020 -5.137 -16.309 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.776 -4.281 -17.251 1.00 73.44 H new ATOM 341 N GLU A 23 11.602 -8.521 -17.596 1.00 73.11 N ATOM 342 CA GLU A 23 11.345 -9.925 -17.892 1.00 72.50 C ATOM 343 C GLU A 23 12.425 -10.816 -17.285 1.00 73.15 C ATOM 344 O GLU A 23 13.479 -10.336 -16.869 1.00 53.25 O ATOM 345 CB GLU A 23 11.275 -10.147 -19.404 1.00 42.13 C ATOM 346 CG GLU A 23 9.858 -10.164 -19.953 1.00 54.44 C ATOM 347 CD GLU A 23 9.134 -11.462 -19.657 1.00 41.24 C ATOM 348 OE1 GLU A 23 9.224 -11.943 -18.509 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 8.476 -11.997 -20.574 1.00 62.21 O ATOM 0 H GLU A 23 12.589 -8.265 -17.590 1.00 73.11 H new ATOM 0 HA GLU A 23 10.386 -10.193 -17.449 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.840 -9.361 -19.904 1.00 42.13 H new ATOM 0 HB3 GLU A 23 11.761 -11.092 -19.647 1.00 42.13 H new ATOM 0 HG2 GLU A 23 9.297 -9.333 -19.525 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.888 -10.007 -21.031 1.00 54.44 H new ATOM 356 N CYS A 24 12.154 -12.116 -17.237 1.00 3.15 N ATOM 357 CA CYS A 24 13.100 -13.075 -16.681 1.00 43.32 C ATOM 358 C CYS A 24 14.044 -13.597 -17.762 1.00 13.33 C ATOM 359 O CYS A 24 13.604 -14.122 -18.785 1.00 71.04 O ATOM 360 CB CYS A 24 12.353 -14.244 -16.034 1.00 63.05 C ATOM 361 SG CYS A 24 13.152 -14.896 -14.532 1.00 51.21 S ATOM 0 H CYS A 24 11.286 -12.529 -17.577 1.00 3.15 H new ATOM 0 HA CYS A 24 13.692 -12.565 -15.921 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.342 -13.922 -15.784 1.00 63.05 H new ATOM 0 HB3 CYS A 24 12.260 -15.050 -16.762 1.00 63.05 H new ATOM 366 N TYR A 25 15.343 -13.449 -17.526 1.00 42.15 N ATOM 367 CA TYR A 25 16.349 -13.903 -18.478 1.00 43.13 C ATOM 368 C TYR A 25 16.844 -15.301 -18.122 1.00 24.34 C ATOM 369 O TYR A 25 16.777 -15.722 -16.968 1.00 2.23 O ATOM 370 CB TYR A 25 17.526 -12.926 -18.512 1.00 24.23 C ATOM 371 CG TYR A 25 18.554 -13.253 -19.572 1.00 72.44 C ATOM 372 CD1 TYR A 25 18.353 -12.891 -20.898 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.725 -13.925 -19.246 1.00 73.43 C ATOM 374 CE1 TYR A 25 19.289 -13.188 -21.869 1.00 40.22 C ATOM 375 CE2 TYR A 25 20.668 -14.225 -20.211 1.00 20.10 C ATOM 376 CZ TYR A 25 20.445 -13.856 -21.520 1.00 72.10 C ATOM 377 OH TYR A 25 21.380 -14.153 -22.485 1.00 42.01 O ATOM 0 H TYR A 25 15.724 -13.018 -16.683 1.00 42.15 H new ATOM 0 HA TYR A 25 15.888 -13.941 -19.465 1.00 43.13 H new ATOM 0 HB2 TYR A 25 17.146 -11.919 -18.684 1.00 24.23 H new ATOM 0 HB3 TYR A 25 18.012 -12.921 -17.536 1.00 24.23 H new ATOM 0 HD1 TYR A 25 17.449 -12.368 -21.174 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.902 -14.218 -18.222 1.00 73.43 H new ATOM 0 HE1 TYR A 25 19.117 -12.899 -22.895 1.00 40.22 H new ATOM 0 HE2 TYR A 25 21.575 -14.746 -19.941 1.00 20.10 H new ATOM 0 HH TYR A 25 22.135 -14.624 -22.075 1.00 42.01 H new ATOM 520 N VAL A 33 18.556 -12.790 -13.540 1.00 62.34 N ATOM 521 CA VAL A 33 17.827 -11.677 -12.944 1.00 22.01 C ATOM 522 C VAL A 33 16.896 -11.023 -13.957 1.00 53.22 C ATOM 523 O VAL A 33 16.874 -11.398 -15.129 1.00 65.03 O ATOM 524 CB VAL A 33 18.790 -10.612 -12.385 1.00 32.31 C ATOM 525 CG1 VAL A 33 19.784 -11.244 -11.422 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.512 -9.900 -13.519 1.00 64.44 C ATOM 0 HA VAL A 33 17.236 -12.088 -12.126 1.00 22.01 H new ATOM 0 HB VAL A 33 18.208 -9.873 -11.835 1.00 32.31 H new ATOM 0 HG11 VAL A 33 20.456 -10.477 -11.037 1.00 3.23 H new ATOM 0 HG12 VAL A 33 19.246 -11.704 -10.593 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.363 -12.005 -11.945 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.188 -9.151 -13.106 1.00 64.44 H new ATOM 0 HG22 VAL A 33 20.084 -10.625 -14.098 1.00 64.44 H new ATOM 0 HG23 VAL A 33 18.782 -9.413 -14.166 1.00 64.44 H new ATOM 536 N CYS A 34 16.127 -10.041 -13.497 1.00 44.23 N ATOM 537 CA CYS A 34 15.192 -9.333 -14.364 1.00 2.34 C ATOM 538 C CYS A 34 15.937 -8.482 -15.388 1.00 74.42 C ATOM 539 O CYS A 34 17.009 -7.947 -15.104 1.00 63.45 O ATOM 540 CB CYS A 34 14.262 -8.449 -13.531 1.00 12.11 C ATOM 541 SG CYS A 34 13.366 -9.342 -12.219 1.00 33.54 S ATOM 0 H CYS A 34 16.133 -9.718 -12.530 1.00 44.23 H new ATOM 0 HA CYS A 34 14.597 -10.075 -14.898 1.00 2.34 H new ATOM 0 HB2 CYS A 34 14.848 -7.650 -13.077 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.538 -7.976 -14.194 1.00 12.11 H new ATOM 546 N VAL A 35 15.361 -8.359 -16.580 1.00 52.22 N ATOM 547 CA VAL A 35 15.969 -7.572 -17.646 1.00 73.22 C ATOM 548 C VAL A 35 14.935 -6.689 -18.335 1.00 34.14 C ATOM 549 O VAL A 35 13.744 -6.997 -18.369 1.00 74.20 O ATOM 550 CB VAL A 35 16.640 -8.475 -18.697 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.819 -9.220 -18.089 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.629 -9.449 -19.285 1.00 13.23 C ATOM 0 H VAL A 35 14.474 -8.795 -16.831 1.00 52.22 H new ATOM 0 HA VAL A 35 16.728 -6.942 -17.182 1.00 73.22 H new ATOM 0 HB VAL A 35 17.017 -7.846 -19.503 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.280 -9.853 -18.848 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.552 -8.502 -17.721 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.471 -9.839 -17.262 1.00 55.34 H new ATOM 0 HG21 VAL A 35 16.120 -10.080 -20.026 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.221 -10.073 -18.490 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.821 -8.892 -19.760 1.00 13.23 H new ATOM 562 N PRO A 36 15.399 -5.565 -18.899 1.00 14.42 N ATOM 563 CA PRO A 36 14.531 -4.613 -19.599 1.00 15.12 C ATOM 564 C PRO A 36 14.003 -5.172 -20.917 1.00 33.54 C ATOM 565 O PRO A 36 14.768 -5.679 -21.737 1.00 61.25 O ATOM 566 CB PRO A 36 15.450 -3.417 -19.856 1.00 24.35 C ATOM 567 CG PRO A 36 16.825 -3.992 -19.873 1.00 33.43 C ATOM 568 CD PRO A 36 16.808 -5.134 -18.897 1.00 44.32 C ATOM 0 HA PRO A 36 13.643 -4.367 -19.017 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.212 -2.931 -20.802 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.346 -2.663 -19.076 1.00 24.35 H new ATOM 0 HG2 PRO A 36 17.092 -4.337 -20.872 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.564 -3.244 -19.586 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.475 -5.938 -19.208 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.130 -4.819 -17.905 1.00 44.32 H new ATOM 576 N ILE A 37 12.693 -5.076 -21.111 1.00 43.04 N ATOM 577 CA ILE A 37 12.063 -5.570 -22.330 1.00 30.13 C ATOM 578 C ILE A 37 12.204 -4.565 -23.468 1.00 62.14 C ATOM 579 O ILE A 37 11.947 -3.371 -23.310 1.00 13.55 O ATOM 580 CB ILE A 37 10.569 -5.874 -22.109 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.398 -6.927 -21.014 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.927 -6.340 -23.407 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.091 -6.808 -20.261 1.00 30.21 C ATOM 0 H ILE A 37 12.046 -4.661 -20.440 1.00 43.04 H new ATOM 0 HA ILE A 37 12.577 -6.493 -22.599 1.00 30.13 H new ATOM 0 HB ILE A 37 10.070 -4.960 -21.788 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.461 -7.919 -21.462 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.224 -6.843 -20.308 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.871 -6.551 -23.236 1.00 52.54 H new ATOM 0 HG22 ILE A 37 10.023 -5.559 -24.161 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.426 -7.244 -23.756 1.00 52.54 H new ATOM 0 HD11 ILE A 37 9.037 -7.586 -19.500 1.00 30.21 H new ATOM 0 HD12 ILE A 37 9.034 -5.830 -19.784 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.259 -6.922 -20.956 1.00 30.21 H new ATOM 595 N PRO A 38 12.621 -5.057 -24.644 1.00 44.01 N ATOM 596 CA PRO A 38 12.803 -4.219 -25.833 1.00 45.20 C ATOM 597 C PRO A 38 11.478 -3.722 -26.400 1.00 54.33 C ATOM 598 O PRO A 38 10.521 -4.484 -26.527 1.00 60.25 O ATOM 599 CB PRO A 38 13.490 -5.159 -26.826 1.00 73.53 C ATOM 600 CG PRO A 38 13.083 -6.526 -26.400 1.00 4.32 C ATOM 601 CD PRO A 38 12.946 -6.469 -24.903 1.00 74.43 C ATOM 0 HA PRO A 38 13.374 -3.317 -25.613 1.00 45.20 H new ATOM 0 HB2 PRO A 38 13.174 -4.953 -27.849 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.573 -5.042 -26.797 1.00 73.53 H new ATOM 0 HG2 PRO A 38 12.142 -6.817 -26.867 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.828 -7.265 -26.696 1.00 4.32 H new ATOM 0 HD2 PRO A 38 12.160 -7.134 -24.546 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.868 -6.767 -24.403 1.00 74.43 H new ATOM 609 N GLY A 39 11.429 -2.437 -26.739 1.00 4.32 N ATOM 610 CA GLY A 39 10.217 -1.860 -27.289 1.00 65.10 C ATOM 611 C GLY A 39 9.119 -1.722 -26.253 1.00 13.00 C ATOM 612 O GLY A 39 7.981 -1.390 -26.584 1.00 24.44 O ATOM 0 H GLY A 39 12.208 -1.785 -26.642 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.443 -0.879 -27.708 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.862 -2.483 -28.110 1.00 65.10 H new ATOM 616 N PHE A 40 9.461 -1.976 -24.994 1.00 1.42 N ATOM 617 CA PHE A 40 8.495 -1.881 -23.906 1.00 63.23 C ATOM 618 C PHE A 40 7.918 -0.472 -23.813 1.00 75.24 C ATOM 619 O PHE A 40 8.609 0.513 -24.077 1.00 4.41 O ATOM 620 CB PHE A 40 9.151 -2.265 -22.578 1.00 21.42 C ATOM 621 CG PHE A 40 8.403 -1.767 -21.373 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.224 -2.376 -20.974 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.879 -0.692 -20.641 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.534 -1.920 -19.867 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.194 -0.232 -19.533 1.00 1.00 C ATOM 626 CZ PHE A 40 7.020 -0.847 -19.145 1.00 62.30 C ATOM 0 H PHE A 40 10.399 -2.249 -24.702 1.00 1.42 H new ATOM 0 HA PHE A 40 7.681 -2.575 -24.115 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.232 -3.351 -22.522 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.166 -1.868 -22.555 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.840 -3.216 -21.534 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.797 -0.207 -20.940 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.615 -2.402 -19.566 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.576 0.607 -18.971 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.483 -0.490 -18.279 1.00 62.30 H new ATOM 636 N CYS A 41 6.647 -0.382 -23.435 1.00 41.12 N ATOM 637 CA CYS A 41 5.976 0.905 -23.308 1.00 52.51 C ATOM 638 C CYS A 41 4.833 0.825 -22.299 1.00 43.12 C ATOM 639 O CYS A 41 4.692 -0.166 -21.581 1.00 21.44 O ATOM 640 CB CYS A 41 5.439 1.362 -24.666 1.00 65.44 C ATOM 641 SG CYS A 41 3.984 0.429 -25.242 1.00 51.34 S ATOM 0 H CYS A 41 6.061 -1.186 -23.211 1.00 41.12 H new ATOM 0 HA CYS A 41 6.705 1.632 -22.950 1.00 52.51 H new ATOM 0 HB2 CYS A 41 5.179 2.419 -24.605 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.233 1.271 -25.408 1.00 65.44 H new ATOM 646 N LEU A 42 4.021 1.875 -22.249 1.00 12.45 N ATOM 647 CA LEU A 42 2.890 1.924 -21.328 1.00 22.41 C ATOM 648 C LEU A 42 1.587 2.176 -22.080 1.00 51.03 C ATOM 649 O LEU A 42 1.576 2.286 -23.306 1.00 23.33 O ATOM 650 CB LEU A 42 3.107 3.017 -20.281 1.00 3.12 C ATOM 651 CG LEU A 42 4.500 3.076 -19.652 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.626 4.291 -18.746 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.791 1.800 -18.877 1.00 64.35 C ATOM 0 H LEU A 42 4.124 2.704 -22.835 1.00 12.45 H new ATOM 0 HA LEU A 42 2.818 0.959 -20.827 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.898 3.982 -20.743 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.376 2.880 -19.484 1.00 3.12 H new ATOM 0 HG LEU A 42 5.234 3.167 -20.453 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.624 4.316 -18.308 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.463 5.198 -19.329 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.882 4.231 -17.952 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.786 1.861 -18.437 1.00 64.35 H new ATOM 0 HD22 LEU A 42 4.051 1.678 -18.086 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.744 0.946 -19.552 1.00 64.35 H new ATOM 665 N VAL A 43 0.489 2.270 -21.336 1.00 43.30 N ATOM 666 CA VAL A 43 -0.819 2.513 -21.930 1.00 31.01 C ATOM 667 C VAL A 43 -1.465 3.764 -21.345 1.00 54.02 C ATOM 668 O VAL A 43 -0.860 4.469 -20.538 1.00 1.44 O ATOM 669 CB VAL A 43 -1.764 1.315 -21.719 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.276 0.105 -22.503 1.00 24.03 C ATOM 671 CG2 VAL A 43 -1.884 0.987 -20.238 1.00 2.01 C ATOM 0 H VAL A 43 0.480 2.181 -20.320 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.658 2.656 -22.999 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.753 1.584 -22.090 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -1.956 -0.731 -22.342 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.245 0.348 -23.565 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.277 -0.169 -22.164 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.555 0.138 -20.107 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -0.901 0.737 -19.840 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.282 1.850 -19.705 1.00 2.01 H new ATOM 681 N LYS A 44 -2.699 4.033 -21.758 1.00 2.34 N ATOM 682 CA LYS A 44 -3.430 5.198 -21.274 1.00 53.21 C ATOM 683 C LYS A 44 -4.080 4.911 -19.925 1.00 52.14 C ATOM 684 O LYS A 44 -4.790 5.754 -19.375 1.00 22.22 O ATOM 685 CB LYS A 44 -4.499 5.613 -22.288 1.00 61.32 C ATOM 686 CG LYS A 44 -5.633 4.611 -22.422 1.00 71.24 C ATOM 687 CD LYS A 44 -5.913 4.276 -23.876 1.00 71.12 C ATOM 688 CE LYS A 44 -7.000 3.220 -24.006 1.00 11.52 C ATOM 689 NZ LYS A 44 -7.580 3.186 -25.377 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.214 3.460 -22.427 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.719 6.015 -21.149 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -4.911 6.578 -21.994 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.030 5.750 -23.262 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.380 3.700 -21.880 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.534 5.016 -21.961 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -6.216 5.179 -24.406 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.999 3.919 -24.351 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -6.586 2.241 -23.762 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.790 3.421 -23.282 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -8.317 2.454 -25.424 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -7.997 4.112 -25.600 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -6.831 2.969 -26.065 1.00 43.31 H new ATOM 703 N TRP A 45 -3.833 3.719 -19.396 1.00 61.52 N ATOM 704 CA TRP A 45 -4.392 3.323 -18.109 1.00 74.50 C ATOM 705 C TRP A 45 -3.292 2.900 -17.142 1.00 42.02 C ATOM 706 O TRP A 45 -3.556 2.258 -16.126 1.00 73.52 O ATOM 707 CB TRP A 45 -5.391 2.178 -18.295 1.00 42.20 C ATOM 708 CG TRP A 45 -6.654 2.599 -18.982 1.00 43.15 C ATOM 709 CD1 TRP A 45 -6.964 2.432 -20.302 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.777 3.257 -18.384 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.212 2.947 -20.560 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.731 3.459 -19.401 1.00 25.41 C ATOM 713 CE3 TRP A 45 -8.069 3.694 -17.090 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.954 4.078 -19.160 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.283 4.311 -16.853 1.00 34.23 C ATOM 716 CH2 TRP A 45 -10.214 4.497 -17.884 1.00 24.53 C ATOM 0 H TRP A 45 -3.249 3.009 -19.838 1.00 61.52 H new ATOM 0 HA TRP A 45 -4.909 4.184 -17.686 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -4.919 1.383 -18.873 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.638 1.759 -17.320 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.323 1.964 -21.035 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.676 2.948 -21.468 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.359 3.552 -16.289 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.673 4.223 -19.953 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.518 4.655 -15.857 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -11.155 4.981 -17.667 1.00 24.53 H new ATOM 727 N LYS A 46 -2.055 3.265 -17.465 1.00 42.21 N ATOM 728 CA LYS A 46 -0.913 2.926 -16.625 1.00 51.21 C ATOM 729 C LYS A 46 -0.269 4.183 -16.048 1.00 0.41 C ATOM 730 O LYS A 46 -0.274 5.239 -16.680 1.00 73.52 O ATOM 731 CB LYS A 46 0.121 2.135 -17.429 1.00 62.45 C ATOM 732 CG LYS A 46 -0.200 0.655 -17.542 1.00 61.44 C ATOM 733 CD LYS A 46 0.658 -0.176 -16.601 1.00 44.12 C ATOM 734 CE LYS A 46 1.027 -1.516 -17.219 1.00 21.31 C ATOM 735 NZ LYS A 46 1.832 -2.354 -16.288 1.00 41.31 N1+ ATOM 0 H LYS A 46 -1.819 3.796 -18.303 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.272 2.311 -15.800 1.00 51.21 H new ATOM 0 HB2 LYS A 46 0.193 2.560 -18.430 1.00 62.45 H new ATOM 0 HB3 LYS A 46 1.099 2.252 -16.962 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.253 0.492 -17.315 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.041 0.325 -18.568 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.566 0.374 -16.354 1.00 44.12 H new ATOM 0 HD3 LYS A 46 0.121 -0.341 -15.667 1.00 44.12 H new ATOM 0 HE2 LYS A 46 0.118 -2.051 -17.495 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.591 -1.350 -18.137 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 2.063 -3.258 -16.747 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.711 -1.855 -16.044 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 1.285 -2.535 -15.422 1.00 41.31 H new ATOM 749 N GLN A 47 0.283 4.061 -14.846 1.00 64.53 N ATOM 750 CA GLN A 47 0.931 5.188 -14.186 1.00 74.13 C ATOM 751 C GLN A 47 1.955 5.844 -15.107 1.00 13.14 C ATOM 752 O GLN A 47 2.622 5.169 -15.892 1.00 23.10 O ATOM 753 CB GLN A 47 1.611 4.728 -12.895 1.00 24.11 C ATOM 754 CG GLN A 47 0.825 5.069 -11.639 1.00 62.21 C ATOM 755 CD GLN A 47 0.990 4.030 -10.548 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.926 3.228 -10.574 1.00 23.43 O ATOM 757 NE2 GLN A 47 0.081 4.037 -9.580 1.00 45.00 N ATOM 0 H GLN A 47 0.295 3.194 -14.309 1.00 64.53 H new ATOM 0 HA GLN A 47 0.164 5.923 -13.943 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.762 3.649 -12.938 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.598 5.185 -12.831 1.00 24.11 H new ATOM 0 HG2 GLN A 47 1.150 6.039 -11.264 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.232 5.162 -11.890 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -0.678 4.719 -9.598 1.00 45.00 H new ATOM 0 HE22 GLN A 47 0.141 3.361 -8.819 1.00 45.00 H new ATOM 766 N CYS A 48 2.073 7.164 -15.007 1.00 31.24 N ATOM 767 CA CYS A 48 3.015 7.913 -15.832 1.00 22.31 C ATOM 768 C CYS A 48 4.176 8.436 -14.993 1.00 55.30 C ATOM 769 O CYS A 48 5.243 8.755 -15.519 1.00 50.32 O ATOM 770 CB CYS A 48 2.304 9.079 -16.522 1.00 73.10 C ATOM 771 SG CYS A 48 2.054 10.534 -15.456 1.00 25.31 S ATOM 0 H CYS A 48 1.528 7.737 -14.363 1.00 31.24 H new ATOM 0 HA CYS A 48 3.413 7.238 -16.590 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.883 9.378 -17.396 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.335 8.736 -16.884 1.00 73.10 H new ATOM 776 N ASP A 49 3.962 8.522 -13.684 1.00 45.13 N ATOM 777 CA ASP A 49 4.991 9.005 -12.771 1.00 34.44 C ATOM 778 C ASP A 49 6.310 8.276 -13.004 1.00 31.03 C ATOM 779 O ASP A 49 6.406 7.065 -12.809 1.00 25.13 O ATOM 780 CB ASP A 49 4.542 8.822 -11.320 1.00 20.02 C ATOM 781 CG ASP A 49 5.609 9.242 -10.327 1.00 23.14 C ATOM 782 OD1 ASP A 49 5.744 10.458 -10.080 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 6.307 8.352 -9.797 1.00 41.44 O ATOM 0 H ASP A 49 3.085 8.263 -13.232 1.00 45.13 H new ATOM 0 HA ASP A 49 5.145 10.067 -12.965 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.638 9.405 -11.146 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.284 7.776 -11.151 1.00 20.02 H new ATOM 788 N GLY A 50 7.328 9.023 -13.424 1.00 64.44 N ATOM 789 CA GLY A 50 8.628 8.430 -13.679 1.00 42.12 C ATOM 790 C GLY A 50 8.751 7.886 -15.088 1.00 40.31 C ATOM 791 O GLY A 50 9.838 7.884 -15.666 1.00 15.21 O ATOM 0 H GLY A 50 7.275 10.028 -13.592 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.404 9.177 -13.512 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.803 7.625 -12.965 1.00 42.12 H new ATOM 795 N ARG A 51 7.635 7.423 -15.642 1.00 1.11 N ATOM 796 CA ARG A 51 7.624 6.871 -16.991 1.00 3.05 C ATOM 797 C ARG A 51 6.847 7.776 -17.942 1.00 2.25 C ATOM 798 O ARG A 51 6.028 7.306 -18.731 1.00 3.34 O ATOM 799 CB ARG A 51 7.009 5.470 -16.987 1.00 51.11 C ATOM 800 CG ARG A 51 7.664 4.520 -15.998 1.00 20.31 C ATOM 801 CD ARG A 51 9.094 4.196 -16.401 1.00 11.03 C ATOM 802 NE ARG A 51 9.943 3.928 -15.242 1.00 71.21 N ATOM 803 CZ ARG A 51 11.265 3.831 -15.307 1.00 71.51 C ATOM 804 NH1 ARG A 51 11.888 3.978 -16.467 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 11.968 3.584 -14.208 1.00 71.12 N ATOM 0 H ARG A 51 6.727 7.419 -15.177 1.00 1.11 H new ATOM 0 HA ARG A 51 8.655 6.807 -17.339 1.00 3.05 H new ATOM 0 HB2 ARG A 51 5.947 5.549 -16.753 1.00 51.11 H new ATOM 0 HB3 ARG A 51 7.084 5.047 -17.989 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.657 4.967 -15.004 1.00 20.31 H new ATOM 0 HG3 ARG A 51 7.084 3.599 -15.938 1.00 20.31 H new ATOM 0 HD2 ARG A 51 9.097 3.328 -17.061 1.00 11.03 H new ATOM 0 HD3 ARG A 51 9.508 5.029 -16.969 1.00 11.03 H new ATOM 0 HE ARG A 51 9.495 3.809 -14.333 1.00 71.21 H new ATOM 0 HH11 ARG A 51 11.351 4.166 -17.314 1.00 5.32 H new ATOM 0 HH12 ARG A 51 12.904 3.903 -16.513 1.00 5.32 H new ATOM 0 HH21 ARG A 51 11.492 3.469 -13.313 1.00 71.12 H new ATOM 0 HH22 ARG A 51 12.984 3.510 -14.258 1.00 71.12 H new ATOM 819 N GLU A 52 7.109 9.077 -17.861 1.00 24.42 N ATOM 820 CA GLU A 52 6.433 10.047 -18.713 1.00 31.15 C ATOM 821 C GLU A 52 6.883 9.903 -20.164 1.00 45.14 C ATOM 822 O GLU A 52 6.222 10.391 -21.081 1.00 54.45 O ATOM 823 CB GLU A 52 6.708 11.470 -18.222 1.00 70.10 C ATOM 824 CG GLU A 52 8.183 11.837 -18.212 1.00 13.21 C ATOM 825 CD GLU A 52 8.514 12.893 -17.176 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.714 12.528 -15.998 1.00 51.44 O1- ATOM 827 OE2 GLU A 52 8.575 14.085 -17.543 1.00 61.42 O ATOM 0 H GLU A 52 7.785 9.483 -17.214 1.00 24.42 H new ATOM 0 HA GLU A 52 5.362 9.853 -18.661 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.171 12.174 -18.857 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.308 11.581 -17.214 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.775 10.943 -18.016 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.470 12.199 -19.199 1.00 13.21 H new ATOM 834 N ARG A 53 8.011 9.230 -20.364 1.00 4.13 N ATOM 835 CA ARG A 53 8.551 9.022 -21.702 1.00 53.25 C ATOM 836 C ARG A 53 8.459 7.553 -22.104 1.00 61.40 C ATOM 837 O ARG A 53 8.423 7.225 -23.289 1.00 72.20 O ATOM 838 CB ARG A 53 10.006 9.489 -21.766 1.00 72.43 C ATOM 839 CG ARG A 53 10.303 10.680 -20.871 1.00 65.33 C ATOM 840 CD ARG A 53 10.895 10.243 -19.540 1.00 3.24 C ATOM 841 NE ARG A 53 12.351 10.147 -19.593 1.00 34.41 N ATOM 842 CZ ARG A 53 13.161 11.197 -19.514 1.00 52.53 C ATOM 843 NH1 ARG A 53 12.658 12.416 -19.378 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 14.476 11.028 -19.570 1.00 14.35 N ATOM 0 H ARG A 53 8.569 8.819 -19.616 1.00 4.13 H new ATOM 0 HA ARG A 53 7.957 9.610 -22.401 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.657 8.662 -21.483 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.250 9.749 -22.796 1.00 72.43 H new ATOM 0 HG2 ARG A 53 10.997 11.352 -21.376 1.00 65.33 H new ATOM 0 HG3 ARG A 53 9.386 11.242 -20.695 1.00 65.33 H new ATOM 0 HD2 ARG A 53 10.607 10.953 -18.765 1.00 3.24 H new ATOM 0 HD3 ARG A 53 10.478 9.276 -19.258 1.00 3.24 H new ATOM 0 HE ARG A 53 12.769 9.223 -19.696 1.00 34.41 H new ATOM 0 HH11 ARG A 53 11.648 12.549 -19.334 1.00 75.13 H new ATOM 0 HH12 ARG A 53 13.281 13.221 -19.317 1.00 75.13 H new ATOM 0 HH21 ARG A 53 14.866 10.091 -19.674 1.00 14.35 H new ATOM 0 HH22 ARG A 53 15.097 11.835 -19.509 1.00 14.35 H new ATOM 858 N ASP A 54 8.422 6.675 -21.108 1.00 54.44 N ATOM 859 CA ASP A 54 8.334 5.240 -21.357 1.00 31.21 C ATOM 860 C ASP A 54 7.036 4.892 -22.079 1.00 61.13 C ATOM 861 O ASP A 54 6.962 3.898 -22.802 1.00 60.01 O ATOM 862 CB ASP A 54 8.422 4.466 -20.041 1.00 61.24 C ATOM 863 CG ASP A 54 9.285 3.225 -20.156 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.081 2.448 -21.112 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.164 3.030 -19.290 1.00 42.13 O ATOM 0 H ASP A 54 8.452 6.931 -20.121 1.00 54.44 H new ATOM 0 HA ASP A 54 9.171 4.955 -21.994 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.828 5.117 -19.267 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.419 4.180 -19.723 1.00 61.24 H new ATOM 870 N CYS A 55 6.013 5.717 -21.878 1.00 51.44 N ATOM 871 CA CYS A 55 4.718 5.498 -22.508 1.00 52.31 C ATOM 872 C CYS A 55 4.875 5.262 -24.008 1.00 63.35 C ATOM 873 O CYS A 55 5.889 5.628 -24.601 1.00 61.14 O ATOM 874 CB CYS A 55 3.798 6.695 -22.261 1.00 15.01 C ATOM 875 SG CYS A 55 3.526 7.075 -20.501 1.00 50.34 S ATOM 0 H CYS A 55 6.057 6.544 -21.283 1.00 51.44 H new ATOM 0 HA CYS A 55 4.272 4.608 -22.064 1.00 52.31 H new ATOM 0 HB2 CYS A 55 4.222 7.572 -22.749 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.835 6.502 -22.733 1.00 15.01 H new ATOM 880 N CYS A 56 3.863 4.649 -24.613 1.00 32.14 N ATOM 881 CA CYS A 56 3.888 4.364 -26.043 1.00 3.14 C ATOM 882 C CYS A 56 3.847 5.655 -26.856 1.00 52.12 C ATOM 883 O CYS A 56 3.790 6.750 -26.297 1.00 1.22 O ATOM 884 CB CYS A 56 2.706 3.470 -26.426 1.00 72.45 C ATOM 885 SG CYS A 56 3.095 1.691 -26.444 1.00 3.31 S ATOM 0 H CYS A 56 3.016 4.340 -24.136 1.00 32.14 H new ATOM 0 HA CYS A 56 4.818 3.843 -26.268 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.890 3.645 -25.725 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.348 3.763 -27.413 1.00 72.45 H new ATOM 890 N ALA A 57 3.879 5.517 -28.177 1.00 24.11 N ATOM 891 CA ALA A 57 3.845 6.671 -29.067 1.00 42.23 C ATOM 892 C ALA A 57 2.470 7.331 -29.056 1.00 72.42 C ATOM 893 O ALA A 57 1.453 6.674 -29.273 1.00 32.44 O ATOM 894 CB ALA A 57 4.222 6.258 -30.482 1.00 3.21 C ATOM 0 H ALA A 57 3.928 4.617 -28.655 1.00 24.11 H new ATOM 0 HA ALA A 57 4.572 7.398 -28.707 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.192 7.130 -31.136 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.228 5.838 -30.483 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.516 5.510 -30.843 1.00 3.21 H new ATOM 900 N GLY A 58 2.448 8.636 -28.801 1.00 45.51 N ATOM 901 CA GLY A 58 1.192 9.364 -28.765 1.00 33.35 C ATOM 902 C GLY A 58 0.694 9.592 -27.352 1.00 32.21 C ATOM 903 O GLY A 58 -0.159 10.448 -27.117 1.00 4.20 O ATOM 0 H GLY A 58 3.277 9.202 -28.619 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.319 10.326 -29.262 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.439 8.812 -29.327 1.00 33.35 H new ATOM 907 N LEU A 59 1.226 8.823 -26.407 1.00 62.12 N ATOM 908 CA LEU A 59 0.828 8.943 -25.009 1.00 12.44 C ATOM 909 C LEU A 59 1.553 10.106 -24.336 1.00 51.41 C ATOM 910 O LEU A 59 2.444 10.716 -24.923 1.00 13.31 O ATOM 911 CB LEU A 59 1.123 7.642 -24.260 1.00 0.22 C ATOM 912 CG LEU A 59 0.140 6.495 -24.497 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.500 5.297 -23.633 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.286 6.948 -24.216 1.00 50.20 C ATOM 0 H LEU A 59 1.934 8.110 -26.584 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.244 9.138 -24.977 1.00 12.44 H new ATOM 0 HB2 LEU A 59 2.120 7.303 -24.540 1.00 0.22 H new ATOM 0 HB3 LEU A 59 1.148 7.858 -23.192 1.00 0.22 H new ATOM 0 HG LEU A 59 0.206 6.196 -25.543 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.210 4.491 -23.815 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.506 4.958 -23.882 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.463 5.582 -22.582 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -1.972 6.119 -24.390 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.366 7.274 -23.179 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.542 7.776 -24.878 1.00 50.20 H new ATOM 926 N GLU A 60 1.163 10.403 -23.100 1.00 13.01 N ATOM 927 CA GLU A 60 1.777 11.490 -22.348 1.00 5.33 C ATOM 928 C GLU A 60 1.440 11.382 -20.862 1.00 35.33 C ATOM 929 O GLU A 60 0.434 10.783 -20.484 1.00 50.25 O ATOM 930 CB GLU A 60 1.309 12.843 -22.890 1.00 50.33 C ATOM 931 CG GLU A 60 -0.126 13.181 -22.527 1.00 41.10 C ATOM 932 CD GLU A 60 -0.780 14.107 -23.535 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.070 14.600 -24.436 1.00 52.34 O ATOM 934 OE2 GLU A 60 -2.002 14.338 -23.422 1.00 2.21 O1- ATOM 0 H GLU A 60 0.426 9.907 -22.599 1.00 13.01 H new ATOM 0 HA GLU A 60 2.858 11.413 -22.465 1.00 5.33 H new ATOM 0 HB2 GLU A 60 1.965 13.625 -22.507 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.410 12.845 -23.975 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.705 12.260 -22.456 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.147 13.648 -21.542 1.00 41.10 H new ATOM 941 N CYS A 61 2.291 11.966 -20.025 1.00 32.21 N ATOM 942 CA CYS A 61 2.086 11.936 -18.583 1.00 32.23 C ATOM 943 C CYS A 61 0.859 12.753 -18.190 1.00 41.14 C ATOM 944 O CYS A 61 0.936 13.973 -18.035 1.00 25.31 O ATOM 945 CB CYS A 61 3.323 12.473 -17.859 1.00 74.11 C ATOM 946 SG CYS A 61 3.414 12.014 -16.099 1.00 3.45 S ATOM 0 H CYS A 61 3.129 12.466 -20.321 1.00 32.21 H new ATOM 0 HA CYS A 61 1.921 10.900 -18.287 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.215 12.105 -18.366 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.335 13.560 -17.941 1.00 74.11 H new ATOM 951 N TRP A 62 -0.270 12.074 -18.029 1.00 31.21 N ATOM 952 CA TRP A 62 -1.514 12.737 -17.653 1.00 62.54 C ATOM 953 C TRP A 62 -1.554 13.009 -16.153 1.00 11.34 C ATOM 954 O TRP A 62 -1.225 12.141 -15.345 1.00 63.25 O ATOM 955 CB TRP A 62 -2.715 11.882 -18.062 1.00 22.53 C ATOM 956 CG TRP A 62 -3.974 12.675 -18.244 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.093 14.035 -18.238 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.290 12.155 -18.458 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.405 14.393 -18.435 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.160 13.258 -18.574 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.819 10.867 -18.566 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.527 13.108 -18.791 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.176 10.719 -18.780 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.018 11.835 -18.891 1.00 43.24 C ATOM 0 H TRP A 62 -0.351 11.065 -18.153 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.561 13.691 -18.177 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.483 11.364 -18.992 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.882 11.117 -17.304 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.276 14.728 -18.099 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.759 15.349 -18.472 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.178 10.001 -18.484 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.177 13.966 -18.877 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.595 9.727 -18.863 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.075 11.687 -19.059 1.00 43.24 H new ATOM 975 N LYS A 63 -1.961 14.220 -15.787 1.00 23.40 N ATOM 976 CA LYS A 63 -2.046 14.607 -14.384 1.00 52.14 C ATOM 977 C LYS A 63 -3.496 14.629 -13.913 1.00 24.33 C ATOM 978 O LYS A 63 -4.216 15.604 -14.132 1.00 41.02 O ATOM 979 CB LYS A 63 -1.410 15.983 -14.174 1.00 44.12 C ATOM 980 CG LYS A 63 -0.741 16.144 -12.819 1.00 53.51 C ATOM 981 CD LYS A 63 -1.730 16.598 -11.759 1.00 4.40 C ATOM 982 CE LYS A 63 -2.040 18.083 -11.886 1.00 40.12 C ATOM 983 NZ LYS A 63 -3.019 18.535 -10.859 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.237 14.950 -16.443 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.502 13.868 -13.795 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.672 16.156 -14.957 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.177 16.749 -14.284 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.294 15.197 -12.518 1.00 53.51 H new ATOM 0 HG3 LYS A 63 0.069 16.869 -12.896 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -2.652 16.024 -11.850 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.323 16.393 -10.769 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -1.118 18.656 -11.786 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -2.436 18.287 -12.881 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -3.204 19.551 -10.979 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -3.908 18.006 -10.970 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -2.630 18.364 -9.910 1.00 71.35 H new ATOM 997 N ARG A 64 -3.919 13.548 -13.264 1.00 23.41 N ATOM 998 CA ARG A 64 -5.283 13.444 -12.762 1.00 20.52 C ATOM 999 C ARG A 64 -5.296 13.342 -11.239 1.00 15.01 C ATOM 1000 O ARG A 64 -4.539 12.569 -10.652 1.00 71.20 O ATOM 1001 CB ARG A 64 -5.982 12.227 -13.370 1.00 61.21 C ATOM 1002 CG ARG A 64 -6.986 12.581 -14.455 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.252 11.399 -15.375 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.493 10.709 -15.034 1.00 4.33 N ATOM 1005 CZ ARG A 64 -8.767 9.464 -15.406 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -7.893 8.776 -16.128 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -9.919 8.904 -15.057 1.00 55.42 N ATOM 0 H ARG A 64 -3.336 12.733 -13.074 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.820 14.347 -13.054 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.230 11.557 -13.787 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.493 11.679 -12.578 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -7.921 12.904 -13.996 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.611 13.421 -15.039 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.302 11.747 -16.407 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.419 10.698 -15.315 1.00 21.45 H new ATOM 0 HE ARG A 64 -9.187 11.211 -14.480 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -7.007 9.203 -16.399 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -8.107 7.820 -16.412 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.595 9.430 -14.503 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -10.129 7.948 -15.343 1.00 55.42 H new ATOM 1021 N SER A 65 -6.160 14.128 -10.606 1.00 20.12 N ATOM 1022 CA SER A 65 -6.268 14.131 -9.151 1.00 63.33 C ATOM 1023 C SER A 65 -7.727 14.025 -8.715 1.00 1.01 C ATOM 1024 O SER A 65 -8.600 14.695 -9.264 1.00 23.41 O ATOM 1025 CB SER A 65 -5.641 15.400 -8.573 1.00 25.02 C ATOM 1026 OG SER A 65 -6.065 16.548 -9.288 1.00 51.35 O ATOM 0 H SER A 65 -6.796 14.771 -11.077 1.00 20.12 H new ATOM 0 HA SER A 65 -5.729 13.264 -8.770 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.915 15.500 -7.523 1.00 25.02 H new ATOM 0 HB3 SER A 65 -4.554 15.323 -8.613 1.00 25.02 H new ATOM 0 HG SER A 65 -6.983 16.416 -9.604 1.00 51.35 H new ATOM 1032 N GLY A 66 -7.982 13.178 -7.722 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.335 13.000 -7.228 1.00 32.50 C ATOM 1034 C GLY A 66 -9.905 11.639 -7.577 1.00 23.21 C ATOM 1035 O GLY A 66 -10.863 11.183 -6.956 1.00 21.34 O ATOM 0 H GLY A 66 -7.276 12.612 -7.251 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.343 13.127 -6.145 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -9.976 13.777 -7.645 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.313 10.990 -8.574 1.00 74.50 N ATOM 1040 CA ASN A 67 -9.770 9.673 -9.006 1.00 52.31 C ATOM 1041 C ASN A 67 -8.721 8.607 -8.703 1.00 13.21 C ATOM 1042 O ASN A 67 -9.026 7.568 -8.116 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.083 9.685 -10.504 1.00 3.14 C ATOM 1044 CG ASN A 67 -10.917 8.492 -10.929 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -11.040 7.512 -10.194 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -11.495 8.570 -12.123 1.00 50.12 N ATOM 0 H ASN A 67 -8.517 11.353 -9.098 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.678 9.432 -8.454 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -10.614 10.604 -10.754 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.150 9.692 -11.067 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -12.068 7.798 -12.464 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -11.366 9.402 -12.699 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.482 8.872 -9.106 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.387 7.938 -8.877 1.00 70.13 C ATOM 1055 C LYS A 68 -5.039 8.614 -9.104 1.00 24.21 C ATOM 1056 O LYS A 68 -4.976 9.797 -9.441 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.523 6.724 -9.799 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.202 5.534 -9.143 1.00 42.15 C ATOM 1059 CD LYS A 68 -6.828 4.231 -9.828 1.00 51.10 C ATOM 1060 CE LYS A 68 -7.770 3.104 -9.434 1.00 54.14 C ATOM 1061 NZ LYS A 68 -7.332 1.794 -9.992 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.212 9.727 -9.593 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.437 7.606 -7.840 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.090 7.012 -10.684 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -5.532 6.424 -10.139 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -6.920 5.487 -8.091 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.283 5.667 -9.177 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -6.854 4.367 -10.909 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -5.805 3.961 -9.565 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -7.821 3.037 -8.347 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -8.776 3.331 -9.787 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -8.000 1.052 -9.701 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -7.307 1.850 -11.030 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -6.383 1.565 -9.635 1.00 5.22 H new ATOM 1075 N SER A 69 -3.963 7.856 -8.917 1.00 71.50 N ATOM 1076 CA SER A 69 -2.616 8.384 -9.100 1.00 14.31 C ATOM 1077 C SER A 69 -2.427 8.913 -10.519 1.00 24.23 C ATOM 1078 O SER A 69 -3.327 8.818 -11.353 1.00 73.23 O ATOM 1079 CB SER A 69 -1.577 7.300 -8.807 1.00 24.24 C ATOM 1080 OG SER A 69 -1.245 7.272 -7.429 1.00 64.42 O ATOM 0 H SER A 69 -3.998 6.875 -8.639 1.00 71.50 H new ATOM 0 HA SER A 69 -2.478 9.209 -8.401 1.00 14.31 H new ATOM 0 HB2 SER A 69 -1.965 6.328 -9.111 1.00 24.24 H new ATOM 0 HB3 SER A 69 -0.679 7.483 -9.397 1.00 24.24 H new ATOM 0 HG SER A 69 -0.581 6.570 -7.267 1.00 64.42 H new ATOM 1086 N SER A 70 -1.250 9.472 -10.784 1.00 24.02 N ATOM 1087 CA SER A 70 -0.945 10.021 -12.099 1.00 70.11 C ATOM 1088 C SER A 70 -0.828 8.910 -13.138 1.00 12.53 C ATOM 1089 O SER A 70 -0.023 7.990 -12.994 1.00 34.55 O ATOM 1090 CB SER A 70 0.357 10.826 -12.049 1.00 35.12 C ATOM 1091 OG SER A 70 1.484 9.982 -12.209 1.00 4.53 O ATOM 0 H SER A 70 -0.493 9.556 -10.105 1.00 24.02 H new ATOM 0 HA SER A 70 -1.763 10.681 -12.388 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.351 11.583 -12.834 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.426 11.354 -11.098 1.00 35.12 H new ATOM 0 HG SER A 70 1.803 10.034 -13.134 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.640 9.002 -14.186 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.630 8.006 -15.251 1.00 51.23 C ATOM 1099 C VAL A 71 -1.260 8.636 -16.589 1.00 35.12 C ATOM 1100 O VAL A 71 -1.045 9.845 -16.681 1.00 54.32 O ATOM 1101 CB VAL A 71 -2.999 7.312 -15.384 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.249 6.391 -14.200 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.109 8.345 -15.511 1.00 25.23 C ATOM 0 H VAL A 71 -2.313 9.756 -14.320 1.00 24.14 H new ATOM 0 HA VAL A 71 -0.879 7.263 -14.982 1.00 51.23 H new ATOM 0 HB VAL A 71 -2.993 6.705 -16.289 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.221 5.910 -14.312 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.470 5.630 -14.160 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.236 6.972 -13.278 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.069 7.838 -15.604 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.118 8.980 -14.625 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -3.936 8.959 -16.395 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.186 7.808 -17.626 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.842 8.282 -18.961 1.00 12.45 C ATOM 1115 C CYS A 72 -2.081 8.357 -19.848 1.00 40.11 C ATOM 1116 O CYS A 72 -3.063 7.651 -19.621 1.00 33.42 O ATOM 1117 CB CYS A 72 0.201 7.362 -19.598 1.00 45.13 C ATOM 1118 SG CYS A 72 1.850 8.118 -19.775 1.00 32.40 S ATOM 0 H CYS A 72 -1.360 6.805 -17.567 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.424 9.284 -18.867 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.290 6.459 -18.995 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.154 7.055 -20.582 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.026 9.214 -20.862 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.142 9.380 -21.786 1.00 74.50 C ATOM 1125 C ALA A 73 -2.648 9.707 -23.190 1.00 24.12 C ATOM 1126 O ALA A 73 -1.549 10.228 -23.383 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.082 10.466 -21.287 1.00 34.14 C ATOM 0 H ALA A 73 -1.220 9.805 -21.065 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.687 8.437 -21.833 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.911 10.580 -21.986 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.470 10.189 -20.307 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.540 11.409 -21.210 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.477 9.396 -24.198 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.145 9.649 -25.603 1.00 3.31 C ATOM 1135 C PRO A 74 -3.138 11.137 -25.938 1.00 22.40 C ATOM 1136 O PRO A 74 -3.464 11.973 -25.095 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.264 8.934 -26.365 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.409 8.898 -25.413 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.802 8.773 -24.042 1.00 71.33 C ATOM 0 HA PRO A 74 -2.145 9.296 -25.856 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.525 9.469 -27.278 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -3.963 7.929 -26.660 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.011 9.803 -25.492 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.068 8.057 -25.627 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.401 9.285 -23.289 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.722 7.731 -23.731 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.767 11.459 -27.172 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.719 12.845 -27.619 1.00 21.04 C ATOM 1149 C ILE A 75 -4.078 13.519 -27.462 1.00 1.24 C ATOM 1150 O ILE A 75 -5.119 12.864 -27.513 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.274 12.949 -29.089 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -3.077 11.978 -29.957 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.784 12.669 -29.213 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -3.061 12.328 -31.429 1.00 54.32 C ATOM 0 H ILE A 75 -2.495 10.778 -27.881 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.988 13.354 -26.991 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.464 13.964 -29.439 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.678 10.972 -29.827 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -4.109 11.959 -29.607 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.485 12.746 -30.258 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.227 13.395 -28.621 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.571 11.664 -28.848 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.650 11.597 -31.983 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.487 13.321 -31.572 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -2.034 12.318 -31.794 1.00 54.32 H new ATOM 1166 N THR A 76 -4.061 14.835 -27.272 1.00 52.02 N ATOM 1167 CA THR A 76 -5.291 15.600 -27.107 1.00 31.24 C ATOM 1168 C THR A 76 -5.290 16.840 -27.995 1.00 33.21 C ATOM 1169 O THR A 76 -6.347 17.356 -28.358 1.00 71.35 O ATOM 1170 CB THR A 76 -5.494 16.031 -25.643 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.501 16.995 -25.274 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.415 14.832 -24.710 1.00 61.00 C ATOM 0 H THR A 76 -3.208 15.393 -27.229 1.00 52.02 H new ATOM 0 HA THR A 76 -6.112 14.946 -27.401 1.00 31.24 H new ATOM 0 HB THR A 76 -6.484 16.477 -25.553 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.638 17.265 -24.342 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.561 15.161 -23.681 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.190 14.113 -24.975 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.436 14.361 -24.805 1.00 61.00 H new