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+ 172:sc= -0.0799 (180deg=-0.105) USER MOD Single : A 10 SER OG : rot 40:sc=0.000739 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.012 X(o=-0.012,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= -0.585 X(o=-0.59,f=-0.74) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.462 K(o=-0.46,f=-1.9!) 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 180:sc= 0.0109 USER MOD Single : A 76 THR OG1 : rot 4:sc= 0.529 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.361 -2.794 -5.747 1.00 52.22 N ATOM 42 CA CYS A 4 9.524 -3.958 -6.609 1.00 21.31 C ATOM 43 C CYS A 4 10.990 -4.367 -6.699 1.00 74.32 C ATOM 44 O CYS A 4 11.873 -3.669 -6.199 1.00 44.11 O ATOM 45 CB CYS A 4 8.977 -3.663 -8.007 1.00 51.15 C ATOM 46 SG CYS A 4 9.852 -2.325 -8.879 1.00 11.12 S ATOM 0 HA CYS A 4 8.962 -4.784 -6.173 1.00 21.31 H new ATOM 0 HB2 CYS A 4 9.034 -4.571 -8.607 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.922 -3.400 -7.925 1.00 51.15 H new ATOM 51 N ILE A 5 11.243 -5.503 -7.341 1.00 31.52 N ATOM 52 CA ILE A 5 12.603 -6.005 -7.498 1.00 72.10 C ATOM 53 C ILE A 5 13.401 -5.137 -8.465 1.00 53.01 C ATOM 54 O ILE A 5 12.994 -4.927 -9.608 1.00 4.05 O ATOM 55 CB ILE A 5 12.611 -7.459 -8.006 1.00 12.53 C ATOM 56 CG1 ILE A 5 11.867 -8.369 -7.026 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.040 -7.943 -8.206 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.299 -9.615 -7.669 1.00 31.22 C ATOM 0 H ILE A 5 10.524 -6.093 -7.761 1.00 31.52 H new ATOM 0 HA ILE A 5 13.068 -5.970 -6.513 1.00 72.10 H new ATOM 0 HB ILE A 5 12.098 -7.495 -8.967 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.547 -8.661 -6.226 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.056 -7.806 -6.565 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.029 -8.972 -8.565 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.540 -7.309 -8.938 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.576 -7.895 -7.258 1.00 31.52 H new ATOM 0 HD11 ILE A 5 10.786 -10.212 -6.915 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.593 -9.332 -8.450 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.108 -10.200 -8.106 1.00 31.22 H new ATOM 70 N ARG A 6 14.540 -4.636 -8.000 1.00 34.14 N ATOM 71 CA ARG A 6 15.397 -3.791 -8.822 1.00 41.52 C ATOM 72 C ARG A 6 15.909 -4.557 -10.039 1.00 31.32 C ATOM 73 O ARG A 6 16.043 -5.780 -10.004 1.00 14.52 O ATOM 74 CB ARG A 6 16.576 -3.269 -8.001 1.00 30.43 C ATOM 75 CG ARG A 6 16.166 -2.342 -6.868 1.00 22.22 C ATOM 76 CD ARG A 6 15.940 -3.110 -5.575 1.00 30.33 C ATOM 77 NE ARG A 6 16.145 -2.270 -4.397 1.00 51.53 N ATOM 78 CZ ARG A 6 15.280 -1.346 -3.994 1.00 44.12 C ATOM 79 NH1 ARG A 6 14.158 -1.144 -4.670 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 15.538 -0.622 -2.912 1.00 11.21 N ATOM 0 H ARG A 6 14.891 -4.801 -7.057 1.00 34.14 H new ATOM 0 HA ARG A 6 14.804 -2.945 -9.169 1.00 41.52 H new ATOM 0 HB2 ARG A 6 17.123 -4.116 -7.586 1.00 30.43 H new ATOM 0 HB3 ARG A 6 17.262 -2.740 -8.662 1.00 30.43 H new ATOM 0 HG2 ARG A 6 16.939 -1.589 -6.715 1.00 22.22 H new ATOM 0 HG3 ARG A 6 15.254 -1.812 -7.142 1.00 22.22 H new ATOM 0 HD2 ARG A 6 14.926 -3.510 -5.563 1.00 30.33 H new ATOM 0 HD3 ARG A 6 16.619 -3.962 -5.536 1.00 30.33 H new ATOM 0 HE ARG A 6 16.999 -2.400 -3.855 1.00 51.53 H new ATOM 0 HH11 ARG A 6 13.957 -1.699 -5.502 1.00 51.33 H new ATOM 0 HH12 ARG A 6 13.496 -0.434 -4.358 1.00 51.33 H new ATOM 0 HH21 ARG A 6 16.401 -0.775 -2.390 1.00 11.21 H new ATOM 0 HH22 ARG A 6 14.874 0.087 -2.603 1.00 11.21 H new ATOM 94 N LYS A 7 16.194 -3.828 -11.113 1.00 12.45 N ATOM 95 CA LYS A 7 16.693 -4.438 -12.340 1.00 74.33 C ATOM 96 C LYS A 7 18.099 -4.994 -12.139 1.00 3.13 C ATOM 97 O LYS A 7 18.909 -4.411 -11.419 1.00 45.21 O ATOM 98 CB LYS A 7 16.695 -3.414 -13.478 1.00 25.23 C ATOM 99 CG LYS A 7 16.941 -4.026 -14.846 1.00 71.33 C ATOM 100 CD LYS A 7 17.491 -3.001 -15.825 1.00 42.04 C ATOM 101 CE LYS A 7 16.376 -2.184 -16.459 1.00 22.14 C ATOM 102 NZ LYS A 7 16.901 -1.199 -17.446 1.00 43.20 N1+ ATOM 0 H LYS A 7 16.088 -2.815 -11.159 1.00 12.45 H new ATOM 0 HA LYS A 7 16.030 -5.263 -12.602 1.00 74.33 H new ATOM 0 HB2 LYS A 7 15.737 -2.894 -13.489 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.462 -2.665 -13.281 1.00 25.23 H new ATOM 0 HG2 LYS A 7 17.642 -4.855 -14.754 1.00 71.33 H new ATOM 0 HG3 LYS A 7 16.009 -4.438 -15.234 1.00 71.33 H new ATOM 0 HD2 LYS A 7 18.182 -2.336 -15.307 1.00 42.04 H new ATOM 0 HD3 LYS A 7 18.060 -3.509 -16.604 1.00 42.04 H new ATOM 0 HE2 LYS A 7 15.672 -2.853 -16.953 1.00 22.14 H new ATOM 0 HE3 LYS A 7 15.823 -1.658 -15.680 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 16.107 -0.758 -17.953 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 17.444 -0.465 -16.948 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 17.519 -1.685 -18.127 1.00 43.20 H new ATOM 116 N TRP A 8 18.381 -6.122 -12.780 1.00 12.14 N ATOM 117 CA TRP A 8 19.690 -6.756 -12.672 1.00 60.14 C ATOM 118 C TRP A 8 20.019 -7.084 -11.219 1.00 43.13 C ATOM 119 O TRP A 8 21.086 -6.730 -10.718 1.00 71.13 O ATOM 120 CB TRP A 8 20.770 -5.845 -13.258 1.00 3.43 C ATOM 121 CG TRP A 8 20.686 -5.705 -14.748 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.319 -4.591 -15.447 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.973 -6.717 -15.720 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.361 -4.849 -16.796 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.760 -6.145 -16.990 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.392 -8.047 -15.642 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.950 -6.860 -18.169 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.580 -8.757 -16.814 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.360 -8.161 -18.063 1.00 64.05 C ATOM 0 H TRP A 8 17.721 -6.617 -13.380 1.00 12.14 H new ATOM 0 HA TRP A 8 19.662 -7.687 -13.238 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.689 -4.858 -12.803 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.751 -6.239 -12.992 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.037 -3.647 -15.005 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.132 -4.183 -17.534 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.566 -8.513 -14.683 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.780 -6.404 -19.133 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 21.901 -9.787 -16.766 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.517 -8.741 -18.961 1.00 64.05 H new ATOM 140 N LEU A 9 19.094 -7.764 -10.549 1.00 24.33 N ATOM 141 CA LEU A 9 19.286 -8.140 -9.153 1.00 13.42 C ATOM 142 C LEU A 9 19.043 -9.633 -8.953 1.00 32.14 C ATOM 143 O LEU A 9 19.956 -10.380 -8.602 1.00 32.51 O ATOM 144 CB LEU A 9 18.347 -7.334 -8.252 1.00 64.42 C ATOM 145 CG LEU A 9 18.537 -7.520 -6.747 1.00 13.01 C ATOM 146 CD1 LEU A 9 19.972 -7.206 -6.347 1.00 21.52 C ATOM 147 CD2 LEU A 9 17.563 -6.644 -5.974 1.00 2.10 C ATOM 0 H LEU A 9 18.206 -8.065 -10.949 1.00 24.33 H new ATOM 0 HA LEU A 9 20.318 -7.918 -8.882 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.471 -6.277 -8.486 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.320 -7.598 -8.504 1.00 64.42 H new ATOM 0 HG LEU A 9 18.332 -8.562 -6.501 1.00 13.01 H new ATOM 0 HD11 LEU A 9 20.089 -7.344 -5.272 1.00 21.52 H new ATOM 0 HD12 LEU A 9 20.652 -7.875 -6.874 1.00 21.52 H new ATOM 0 HD13 LEU A 9 20.205 -6.174 -6.608 1.00 21.52 H new ATOM 0 HD21 LEU A 9 17.713 -6.790 -4.904 1.00 2.10 H new ATOM 0 HD22 LEU A 9 17.736 -5.598 -6.226 1.00 2.10 H new ATOM 0 HD23 LEU A 9 16.541 -6.916 -6.238 1.00 2.10 H new ATOM 159 N SER A 10 17.804 -10.061 -9.182 1.00 45.25 N ATOM 160 CA SER A 10 17.440 -11.464 -9.026 1.00 64.14 C ATOM 161 C SER A 10 15.968 -11.684 -9.359 1.00 64.00 C ATOM 162 O SER A 10 15.084 -11.090 -8.741 1.00 53.42 O ATOM 163 CB SER A 10 17.727 -11.932 -7.597 1.00 54.12 C ATOM 164 OG SER A 10 17.364 -10.939 -6.653 1.00 65.41 O ATOM 0 H SER A 10 17.037 -9.456 -9.476 1.00 45.25 H new ATOM 0 HA SER A 10 18.043 -12.049 -9.720 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.176 -12.850 -7.394 1.00 54.12 H new ATOM 0 HB3 SER A 10 18.786 -12.167 -7.494 1.00 54.12 H new ATOM 0 HG SER A 10 16.519 -10.523 -6.924 1.00 65.41 H new ATOM 170 N CYS A 11 15.712 -12.541 -10.341 1.00 71.34 N ATOM 171 CA CYS A 11 14.347 -12.840 -10.759 1.00 40.34 C ATOM 172 C CYS A 11 13.864 -14.150 -10.143 1.00 4.42 C ATOM 173 O CYS A 11 12.664 -14.416 -10.086 1.00 25.34 O ATOM 174 CB CYS A 11 14.266 -12.922 -12.285 1.00 32.52 C ATOM 175 SG CYS A 11 15.039 -14.412 -12.993 1.00 22.00 S ATOM 0 H CYS A 11 16.432 -13.041 -10.863 1.00 71.34 H new ATOM 0 HA CYS A 11 13.702 -12.034 -10.409 1.00 40.34 H new ATOM 0 HB2 CYS A 11 13.218 -12.892 -12.584 1.00 32.52 H new ATOM 0 HB3 CYS A 11 14.744 -12.040 -12.711 1.00 32.52 H new ATOM 180 N VAL A 12 14.808 -14.963 -9.680 1.00 1.33 N ATOM 181 CA VAL A 12 14.480 -16.244 -9.065 1.00 2.34 C ATOM 182 C VAL A 12 13.428 -16.077 -7.976 1.00 65.54 C ATOM 183 O VAL A 12 12.629 -16.980 -7.726 1.00 52.14 O ATOM 184 CB VAL A 12 15.728 -16.913 -8.461 1.00 70.43 C ATOM 185 CG1 VAL A 12 15.390 -18.300 -7.937 1.00 73.24 C ATOM 186 CG2 VAL A 12 16.847 -16.981 -9.489 1.00 54.01 C ATOM 0 H VAL A 12 15.806 -14.757 -9.719 1.00 1.33 H new ATOM 0 HA VAL A 12 14.083 -16.882 -9.855 1.00 2.34 H new ATOM 0 HB VAL A 12 16.072 -16.308 -7.622 1.00 70.43 H new ATOM 0 HG11 VAL A 12 16.285 -18.757 -7.514 1.00 73.24 H new ATOM 0 HG12 VAL A 12 14.624 -18.221 -7.166 1.00 73.24 H new ATOM 0 HG13 VAL A 12 15.019 -18.918 -8.755 1.00 73.24 H new ATOM 0 HG21 VAL A 12 17.721 -17.457 -9.044 1.00 54.01 H new ATOM 0 HG22 VAL A 12 16.516 -17.562 -10.350 1.00 54.01 H new ATOM 0 HG23 VAL A 12 17.107 -15.973 -9.811 1.00 54.01 H new ATOM 196 N ASP A 13 13.432 -14.916 -7.329 1.00 50.12 N ATOM 197 CA ASP A 13 12.476 -14.628 -6.267 1.00 21.44 C ATOM 198 C ASP A 13 11.352 -13.731 -6.773 1.00 13.52 C ATOM 199 O ASP A 13 11.533 -12.523 -6.931 1.00 20.24 O ATOM 200 CB ASP A 13 13.182 -13.964 -5.083 1.00 4.14 C ATOM 201 CG ASP A 13 12.446 -14.181 -3.775 1.00 12.14 C ATOM 202 OD1 ASP A 13 12.158 -15.349 -3.442 1.00 63.11 O ATOM 203 OD2 ASP A 13 12.160 -13.181 -3.084 1.00 51.22 O1- ATOM 0 H ASP A 13 14.088 -14.159 -7.522 1.00 50.12 H new ATOM 0 HA ASP A 13 12.041 -15.572 -5.939 1.00 21.44 H new ATOM 0 HB2 ASP A 13 14.194 -14.361 -4.998 1.00 4.14 H new ATOM 0 HB3 ASP A 13 13.274 -12.894 -5.272 1.00 4.14 H new ATOM 208 N ARG A 14 10.193 -14.328 -7.030 1.00 34.15 N ATOM 209 CA ARG A 14 9.040 -13.583 -7.520 1.00 11.34 C ATOM 210 C ARG A 14 9.329 -12.980 -8.892 1.00 1.34 C ATOM 211 O ARG A 14 9.267 -11.764 -9.074 1.00 5.14 O ATOM 212 CB ARG A 14 8.664 -12.476 -6.534 1.00 44.02 C ATOM 213 CG ARG A 14 8.556 -12.954 -5.095 1.00 11.43 C ATOM 214 CD ARG A 14 8.392 -11.788 -4.133 1.00 33.34 C ATOM 215 NE ARG A 14 7.830 -12.211 -2.852 1.00 31.23 N ATOM 216 CZ ARG A 14 6.554 -12.541 -2.683 1.00 33.30 C ATOM 217 NH1 ARG A 14 5.713 -12.498 -3.707 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 6.117 -12.915 -1.487 1.00 13.11 N ATOM 0 H ARG A 14 10.028 -15.327 -6.907 1.00 34.15 H new ATOM 0 HA ARG A 14 8.203 -14.275 -7.613 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.409 -11.683 -6.590 1.00 44.02 H new ATOM 0 HB3 ARG A 14 7.712 -12.040 -6.836 1.00 44.02 H new ATOM 0 HG2 ARG A 14 7.707 -13.630 -4.998 1.00 11.43 H new ATOM 0 HG3 ARG A 14 9.448 -13.523 -4.831 1.00 11.43 H new ATOM 0 HD2 ARG A 14 9.360 -11.316 -3.966 1.00 33.34 H new ATOM 0 HD3 ARG A 14 7.744 -11.035 -4.582 1.00 33.34 H new ATOM 0 HE ARG A 14 8.451 -12.255 -2.044 1.00 31.23 H new ATOM 0 HH11 ARG A 14 6.045 -12.211 -4.628 1.00 64.12 H new ATOM 0 HH12 ARG A 14 4.734 -12.752 -3.574 1.00 64.12 H new ATOM 0 HH21 ARG A 14 6.761 -12.949 -0.697 1.00 13.11 H new ATOM 0 HH22 ARG A 14 5.137 -13.168 -1.358 1.00 13.11 H new ATOM 232 N LYS A 15 9.644 -13.839 -9.856 1.00 52.10 N ATOM 233 CA LYS A 15 9.940 -13.393 -11.212 1.00 21.15 C ATOM 234 C LYS A 15 8.760 -12.632 -11.806 1.00 23.41 C ATOM 235 O LYS A 15 8.938 -11.722 -12.615 1.00 3.31 O ATOM 236 CB LYS A 15 10.289 -14.590 -12.100 1.00 22.05 C ATOM 237 CG LYS A 15 9.088 -15.447 -12.463 1.00 60.24 C ATOM 238 CD LYS A 15 9.500 -16.873 -12.787 1.00 23.34 C ATOM 239 CE LYS A 15 9.824 -17.659 -11.527 1.00 43.34 C ATOM 240 NZ LYS A 15 9.811 -19.129 -11.771 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.701 -14.849 -9.723 1.00 52.10 H new ATOM 0 HA LYS A 15 10.796 -12.720 -11.167 1.00 21.15 H new ATOM 0 HB2 LYS A 15 10.757 -14.229 -13.016 1.00 22.05 H new ATOM 0 HB3 LYS A 15 11.026 -15.209 -11.588 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.379 -15.451 -11.635 1.00 60.24 H new ATOM 0 HG3 LYS A 15 8.575 -15.012 -13.320 1.00 60.24 H new ATOM 0 HD2 LYS A 15 8.697 -17.370 -13.331 1.00 23.34 H new ATOM 0 HD3 LYS A 15 10.370 -16.861 -13.444 1.00 23.34 H new ATOM 0 HE2 LYS A 15 10.804 -17.361 -11.155 1.00 43.34 H new ATOM 0 HE3 LYS A 15 9.100 -17.413 -10.750 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 10.037 -19.630 -10.888 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 8.868 -19.418 -12.101 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 10.519 -19.367 -12.494 1.00 34.55 H new ATOM 254 N ASN A 16 7.553 -13.010 -11.398 1.00 74.22 N ATOM 255 CA ASN A 16 6.341 -12.363 -11.889 1.00 2.32 C ATOM 256 C ASN A 16 6.218 -10.948 -11.333 1.00 61.22 C ATOM 257 O ASN A 16 5.647 -10.065 -11.974 1.00 13.45 O ATOM 258 CB ASN A 16 5.109 -13.184 -11.506 1.00 35.24 C ATOM 259 CG ASN A 16 3.826 -12.596 -12.064 1.00 64.51 C ATOM 260 OD1 ASN A 16 3.452 -12.867 -13.205 1.00 50.32 O ATOM 261 ND2 ASN A 16 3.148 -11.785 -11.260 1.00 31.22 N ATOM 0 H ASN A 16 7.388 -13.761 -10.728 1.00 74.22 H new ATOM 0 HA ASN A 16 6.404 -12.303 -12.975 1.00 2.32 H new ATOM 0 HB2 ASN A 16 5.227 -14.204 -11.872 1.00 35.24 H new ATOM 0 HB3 ASN A 16 5.037 -13.241 -10.420 1.00 35.24 H new ATOM 0 HD21 ASN A 16 2.279 -11.358 -11.581 1.00 31.22 H new ATOM 0 HD22 ASN A 16 3.496 -11.589 -10.322 1.00 31.22 H new ATOM 268 N ASP A 17 6.756 -10.738 -10.137 1.00 63.14 N ATOM 269 CA ASP A 17 6.708 -9.431 -9.495 1.00 4.05 C ATOM 270 C ASP A 17 8.046 -8.709 -9.630 1.00 14.43 C ATOM 271 O ASP A 17 8.445 -7.948 -8.747 1.00 10.22 O ATOM 272 CB ASP A 17 6.340 -9.577 -8.018 1.00 62.44 C ATOM 273 CG ASP A 17 4.961 -10.175 -7.822 1.00 12.13 C ATOM 274 OD1 ASP A 17 3.978 -9.405 -7.804 1.00 23.40 O1- ATOM 275 OD2 ASP A 17 4.865 -11.413 -7.684 1.00 64.23 O ATOM 0 H ASP A 17 7.231 -11.458 -9.592 1.00 63.14 H new ATOM 0 HA ASP A 17 5.943 -8.837 -9.995 1.00 4.05 H new ATOM 0 HB2 ASP A 17 7.080 -10.206 -7.523 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.381 -8.599 -7.538 1.00 62.44 H new ATOM 280 N CYS A 18 8.736 -8.954 -10.739 1.00 22.14 N ATOM 281 CA CYS A 18 10.030 -8.330 -10.989 1.00 12.03 C ATOM 282 C CYS A 18 9.933 -6.811 -10.871 1.00 12.24 C ATOM 283 O CYS A 18 10.459 -6.216 -9.930 1.00 15.22 O ATOM 284 CB CYS A 18 10.543 -8.713 -12.378 1.00 65.22 C ATOM 285 SG CYS A 18 11.654 -10.157 -12.388 1.00 64.10 S ATOM 0 H CYS A 18 8.420 -9.581 -11.479 1.00 22.14 H new ATOM 0 HA CYS A 18 10.732 -8.691 -10.237 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.690 -8.920 -13.024 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.069 -7.860 -12.807 1.00 65.22 H new ATOM 290 N CYS A 19 9.255 -6.191 -11.831 1.00 52.34 N ATOM 291 CA CYS A 19 9.089 -4.743 -11.837 1.00 50.21 C ATOM 292 C CYS A 19 8.262 -4.295 -13.039 1.00 44.05 C ATOM 293 O CYS A 19 7.675 -5.118 -13.742 1.00 61.25 O ATOM 294 CB CYS A 19 10.454 -4.052 -11.858 1.00 45.44 C ATOM 295 SG CYS A 19 10.610 -2.678 -10.671 1.00 3.21 S ATOM 0 H CYS A 19 8.812 -6.669 -12.615 1.00 52.34 H new ATOM 0 HA CYS A 19 8.559 -4.460 -10.927 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.227 -4.791 -11.646 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.642 -3.673 -12.863 1.00 45.44 H new ATOM 300 N GLU A 20 8.221 -2.986 -13.268 1.00 0.41 N ATOM 301 CA GLU A 20 7.465 -2.430 -14.384 1.00 21.12 C ATOM 302 C GLU A 20 8.317 -2.383 -15.648 1.00 12.24 C ATOM 303 O GLU A 20 9.291 -1.637 -15.727 1.00 33.41 O ATOM 304 CB GLU A 20 6.966 -1.025 -14.040 1.00 34.22 C ATOM 305 CG GLU A 20 5.946 -0.483 -15.027 1.00 61.45 C ATOM 306 CD GLU A 20 4.703 -1.348 -15.116 1.00 22.34 C ATOM 307 OE1 GLU A 20 4.699 -2.300 -15.926 1.00 41.52 O ATOM 308 OE2 GLU A 20 3.736 -1.075 -14.375 1.00 2.13 O1- ATOM 0 H GLU A 20 8.702 -2.292 -12.696 1.00 0.41 H new ATOM 0 HA GLU A 20 6.608 -3.078 -14.568 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.523 -1.040 -13.044 1.00 34.22 H new ATOM 0 HB3 GLU A 20 7.817 -0.346 -14.000 1.00 34.22 H new ATOM 0 HG2 GLU A 20 5.661 0.527 -14.731 1.00 61.45 H new ATOM 0 HG3 GLU A 20 6.404 -0.409 -16.013 1.00 61.45 H new ATOM 315 N GLY A 21 7.942 -3.189 -16.637 1.00 40.44 N ATOM 316 CA GLY A 21 8.682 -3.226 -17.885 1.00 52.55 C ATOM 317 C GLY A 21 9.907 -4.115 -17.807 1.00 53.30 C ATOM 318 O GLY A 21 10.905 -3.871 -18.487 1.00 0.22 O ATOM 0 H GLY A 21 7.139 -3.817 -16.596 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.028 -3.583 -18.681 1.00 52.55 H new ATOM 0 HA3 GLY A 21 8.987 -2.215 -18.153 1.00 52.55 H new ATOM 322 N LEU A 22 9.835 -5.148 -16.974 1.00 13.10 N ATOM 323 CA LEU A 22 10.949 -6.075 -16.807 1.00 41.51 C ATOM 324 C LEU A 22 10.488 -7.517 -16.994 1.00 64.04 C ATOM 325 O LEU A 22 9.297 -7.814 -16.908 1.00 31.15 O ATOM 326 CB LEU A 22 11.578 -5.904 -15.423 1.00 20.40 C ATOM 327 CG LEU A 22 12.275 -4.568 -15.163 1.00 3.03 C ATOM 328 CD1 LEU A 22 12.941 -4.571 -13.797 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.293 -4.277 -16.255 1.00 73.44 C ATOM 0 H LEU A 22 9.017 -5.364 -16.404 1.00 13.10 H new ATOM 0 HA LEU A 22 11.696 -5.849 -17.568 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.798 -6.036 -14.673 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.303 -6.704 -15.274 1.00 20.40 H new ATOM 0 HG LEU A 22 11.523 -3.779 -15.176 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.432 -3.612 -13.629 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.188 -4.733 -13.026 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.681 -5.370 -13.755 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.779 -3.322 -16.054 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.042 -5.069 -16.275 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.788 -4.231 -17.220 1.00 73.44 H new ATOM 341 N GLU A 23 11.440 -8.408 -17.250 1.00 73.11 N ATOM 342 CA GLU A 23 11.132 -9.820 -17.448 1.00 72.50 C ATOM 343 C GLU A 23 12.383 -10.679 -17.286 1.00 73.15 C ATOM 344 O GLU A 23 13.492 -10.242 -17.590 1.00 53.25 O ATOM 345 CB GLU A 23 10.523 -10.043 -18.834 1.00 42.13 C ATOM 346 CG GLU A 23 11.540 -9.993 -19.961 1.00 54.44 C ATOM 347 CD GLU A 23 10.913 -10.212 -21.324 1.00 41.24 C ATOM 348 OE1 GLU A 23 9.672 -10.128 -21.427 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 11.665 -10.467 -22.288 1.00 62.21 O ATOM 0 H GLU A 23 12.431 -8.178 -17.325 1.00 73.11 H new ATOM 0 HA GLU A 23 10.408 -10.117 -16.689 1.00 72.50 H new ATOM 0 HB2 GLU A 23 10.023 -11.011 -18.850 1.00 42.13 H new ATOM 0 HB3 GLU A 23 9.759 -9.286 -19.012 1.00 42.13 H new ATOM 0 HG2 GLU A 23 12.043 -9.026 -19.948 1.00 54.44 H new ATOM 0 HG3 GLU A 23 12.303 -10.752 -19.790 1.00 54.44 H new ATOM 356 N CYS A 24 12.194 -11.902 -16.804 1.00 3.15 N ATOM 357 CA CYS A 24 13.306 -12.823 -16.600 1.00 43.32 C ATOM 358 C CYS A 24 13.826 -13.352 -17.933 1.00 13.33 C ATOM 359 O CYS A 24 13.049 -13.670 -18.834 1.00 71.04 O ATOM 360 CB CYS A 24 12.873 -13.991 -15.711 1.00 63.05 C ATOM 361 SG CYS A 24 14.227 -14.735 -14.746 1.00 51.21 S ATOM 0 H CYS A 24 11.282 -12.279 -16.547 1.00 3.15 H new ATOM 0 HA CYS A 24 14.110 -12.277 -16.106 1.00 43.32 H new ATOM 0 HB2 CYS A 24 12.101 -13.644 -15.025 1.00 63.05 H new ATOM 0 HB3 CYS A 24 12.421 -14.761 -16.336 1.00 63.05 H new ATOM 366 N TYR A 25 15.147 -13.442 -18.054 1.00 42.15 N ATOM 367 CA TYR A 25 15.772 -13.930 -19.277 1.00 43.13 C ATOM 368 C TYR A 25 16.614 -15.171 -19.001 1.00 24.34 C ATOM 369 O TYR A 25 16.821 -15.553 -17.849 1.00 2.23 O ATOM 370 CB TYR A 25 16.642 -12.837 -19.900 1.00 24.23 C ATOM 371 CG TYR A 25 18.044 -12.784 -19.337 1.00 72.44 C ATOM 372 CD1 TYR A 25 18.267 -12.465 -18.003 1.00 73.43 C ATOM 373 CD2 TYR A 25 19.146 -13.057 -20.137 1.00 1.13 C ATOM 374 CE1 TYR A 25 19.545 -12.415 -17.484 1.00 20.10 C ATOM 375 CE2 TYR A 25 20.429 -13.011 -19.626 1.00 40.22 C ATOM 376 CZ TYR A 25 20.623 -12.690 -18.299 1.00 72.10 C ATOM 377 OH TYR A 25 21.900 -12.643 -17.786 1.00 42.01 O ATOM 0 H TYR A 25 15.805 -13.183 -17.319 1.00 42.15 H new ATOM 0 HA TYR A 25 14.981 -14.199 -19.977 1.00 43.13 H new ATOM 0 HB2 TYR A 25 16.698 -12.998 -20.977 1.00 24.23 H new ATOM 0 HB3 TYR A 25 16.161 -11.871 -19.747 1.00 24.23 H new ATOM 0 HD1 TYR A 25 17.425 -12.252 -17.361 1.00 73.43 H new ATOM 0 HD2 TYR A 25 18.998 -13.310 -21.176 1.00 1.13 H new ATOM 0 HE1 TYR A 25 19.700 -12.162 -16.446 1.00 20.10 H new ATOM 0 HE2 TYR A 25 21.275 -13.225 -20.262 1.00 40.22 H new ATOM 0 HH TYR A 25 22.544 -12.863 -18.491 1.00 42.01 H new ATOM 520 N VAL A 33 18.154 -12.987 -14.035 1.00 62.34 N ATOM 521 CA VAL A 33 17.545 -11.855 -13.346 1.00 22.01 C ATOM 522 C VAL A 33 16.608 -11.088 -14.271 1.00 53.22 C ATOM 523 O VAL A 33 16.489 -11.405 -15.455 1.00 65.03 O ATOM 524 CB VAL A 33 18.614 -10.890 -12.801 1.00 32.31 C ATOM 525 CG1 VAL A 33 19.636 -11.642 -11.962 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.292 -10.146 -13.941 1.00 64.44 C ATOM 0 HA VAL A 33 16.974 -12.262 -12.512 1.00 22.01 H new ATOM 0 HB VAL A 33 18.123 -10.157 -12.161 1.00 32.31 H new ATOM 0 HG11 VAL A 33 20.383 -10.943 -11.586 1.00 3.23 H new ATOM 0 HG12 VAL A 33 19.134 -12.123 -11.123 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.124 -12.399 -12.576 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.044 -9.469 -13.537 1.00 64.44 H new ATOM 0 HG22 VAL A 33 19.770 -10.862 -14.609 1.00 64.44 H new ATOM 0 HG23 VAL A 33 18.548 -9.573 -14.495 1.00 64.44 H new ATOM 536 N CYS A 34 15.943 -10.075 -13.724 1.00 44.23 N ATOM 537 CA CYS A 34 15.015 -9.261 -14.500 1.00 2.34 C ATOM 538 C CYS A 34 15.765 -8.379 -15.494 1.00 74.42 C ATOM 539 O CYS A 34 16.760 -7.742 -15.148 1.00 63.45 O ATOM 540 CB CYS A 34 14.167 -8.392 -13.570 1.00 12.11 C ATOM 541 SG CYS A 34 13.414 -9.302 -12.182 1.00 33.54 S ATOM 0 H CYS A 34 16.030 -9.799 -12.746 1.00 44.23 H new ATOM 0 HA CYS A 34 14.361 -9.931 -15.058 1.00 2.34 H new ATOM 0 HB2 CYS A 34 14.790 -7.592 -13.170 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.376 -7.920 -14.153 1.00 12.11 H new ATOM 546 N VAL A 35 15.281 -8.349 -16.731 1.00 52.22 N ATOM 547 CA VAL A 35 15.904 -7.545 -17.776 1.00 73.22 C ATOM 548 C VAL A 35 14.888 -6.617 -18.436 1.00 34.14 C ATOM 549 O VAL A 35 13.688 -6.890 -18.461 1.00 74.20 O ATOM 550 CB VAL A 35 16.550 -8.432 -18.857 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.726 -9.206 -18.281 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.519 -9.379 -19.454 1.00 13.23 C ATOM 0 H VAL A 35 14.460 -8.872 -17.034 1.00 52.22 H new ATOM 0 HA VAL A 35 16.679 -6.948 -17.295 1.00 73.22 H new ATOM 0 HB VAL A 35 16.925 -7.789 -19.654 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.169 -9.827 -19.060 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.473 -8.507 -17.905 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.380 -9.840 -17.465 1.00 55.34 H new ATOM 0 HG21 VAL A 35 15.992 -9.998 -20.216 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.113 -10.017 -18.669 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.713 -8.801 -19.905 1.00 13.23 H new ATOM 562 N PRO A 36 15.379 -5.495 -18.982 1.00 14.42 N ATOM 563 CA PRO A 36 14.532 -4.506 -19.653 1.00 15.12 C ATOM 564 C PRO A 36 13.972 -5.021 -20.974 1.00 33.54 C ATOM 565 O PRO A 36 14.725 -5.346 -21.893 1.00 61.25 O ATOM 566 CB PRO A 36 15.483 -3.331 -19.897 1.00 24.35 C ATOM 567 CG PRO A 36 16.839 -3.946 -19.942 1.00 33.43 C ATOM 568 CD PRO A 36 16.800 -5.107 -18.988 1.00 44.32 C ATOM 0 HA PRO A 36 13.657 -4.248 -19.056 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.249 -2.819 -20.831 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.410 -2.590 -19.101 1.00 24.35 H new ATOM 0 HG2 PRO A 36 17.083 -4.278 -20.951 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.604 -3.226 -19.650 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.438 -5.924 -19.323 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.143 -4.822 -17.993 1.00 44.32 H new ATOM 576 N ILE A 37 12.649 -5.095 -21.063 1.00 43.04 N ATOM 577 CA ILE A 37 11.989 -5.570 -22.273 1.00 30.13 C ATOM 578 C ILE A 37 12.159 -4.575 -23.418 1.00 62.14 C ATOM 579 O ILE A 37 11.933 -3.374 -23.267 1.00 13.55 O ATOM 580 CB ILE A 37 10.487 -5.813 -22.037 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.284 -6.863 -20.942 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.812 -6.249 -23.329 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.109 -6.571 -20.036 1.00 30.21 C ATOM 0 H ILE A 37 12.012 -4.832 -20.311 1.00 43.04 H new ATOM 0 HA ILE A 37 12.463 -6.514 -22.542 1.00 30.13 H new ATOM 0 HB ILE A 37 10.030 -4.880 -21.708 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.140 -7.838 -21.407 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.190 -6.928 -20.339 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.751 -6.417 -23.146 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.932 -5.471 -24.083 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.269 -7.172 -23.685 1.00 52.54 H new ATOM 0 HD11 ILE A 37 9.025 -7.356 -19.284 1.00 30.21 H new ATOM 0 HD12 ILE A 37 9.260 -5.611 -19.543 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.194 -6.536 -20.627 1.00 30.21 H new ATOM 595 N PRO A 38 12.563 -5.086 -24.590 1.00 44.01 N ATOM 596 CA PRO A 38 12.768 -4.262 -25.784 1.00 45.20 C ATOM 597 C PRO A 38 11.458 -3.732 -26.355 1.00 54.33 C ATOM 598 O PRO A 38 10.474 -4.462 -26.455 1.00 60.25 O ATOM 599 CB PRO A 38 13.431 -5.226 -26.771 1.00 73.53 C ATOM 600 CG PRO A 38 12.986 -6.579 -26.336 1.00 4.32 C ATOM 601 CD PRO A 38 12.850 -6.510 -24.840 1.00 74.43 C ATOM 0 HA PRO A 38 13.363 -3.374 -25.569 1.00 45.20 H new ATOM 0 HB2 PRO A 38 13.122 -5.018 -27.795 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.517 -5.138 -26.741 1.00 73.53 H new ATOM 0 HG2 PRO A 38 12.038 -6.846 -26.802 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.710 -7.340 -26.627 1.00 4.32 H new ATOM 0 HD2 PRO A 38 12.046 -7.152 -24.479 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.763 -6.830 -24.338 1.00 74.43 H new ATOM 609 N GLY A 39 11.454 -2.455 -26.729 1.00 4.32 N ATOM 610 CA GLY A 39 10.259 -1.850 -27.287 1.00 65.10 C ATOM 611 C GLY A 39 9.152 -1.702 -26.262 1.00 13.00 C ATOM 612 O GLY A 39 8.014 -1.384 -26.608 1.00 24.44 O ATOM 0 H GLY A 39 12.257 -1.830 -26.655 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.508 -0.869 -27.693 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.902 -2.458 -28.118 1.00 65.10 H new ATOM 616 N PHE A 40 9.485 -1.934 -24.996 1.00 1.42 N ATOM 617 CA PHE A 40 8.510 -1.827 -23.917 1.00 63.23 C ATOM 618 C PHE A 40 7.925 -0.419 -23.850 1.00 75.24 C ATOM 619 O PHE A 40 8.613 0.566 -24.122 1.00 4.41 O ATOM 620 CB PHE A 40 9.157 -2.186 -22.579 1.00 21.42 C ATOM 621 CG PHE A 40 8.367 -1.725 -21.388 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.192 -2.365 -21.029 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.800 -0.652 -20.626 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.462 -1.943 -19.934 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.074 -0.224 -19.530 1.00 1.00 C ATOM 626 CZ PHE A 40 6.905 -0.871 -19.183 1.00 62.30 C ATOM 0 H PHE A 40 10.423 -2.197 -24.693 1.00 1.42 H new ATOM 0 HA PHE A 40 7.701 -2.528 -24.121 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.284 -3.267 -22.524 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.153 -1.746 -22.537 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.842 -3.204 -21.612 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.715 -0.144 -20.891 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.547 -2.450 -19.666 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.421 0.616 -18.946 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.338 -0.540 -18.326 1.00 62.30 H new ATOM 636 N CYS A 41 6.649 -0.331 -23.489 1.00 41.12 N ATOM 637 CA CYS A 41 5.969 0.954 -23.387 1.00 52.51 C ATOM 638 C CYS A 41 4.821 0.884 -22.384 1.00 43.12 C ATOM 639 O CYS A 41 4.680 -0.097 -21.652 1.00 21.44 O ATOM 640 CB CYS A 41 5.440 1.385 -24.756 1.00 65.44 C ATOM 641 SG CYS A 41 4.021 0.407 -25.346 1.00 51.34 S ATOM 0 H CYS A 41 6.065 -1.136 -23.262 1.00 41.12 H new ATOM 0 HA CYS A 41 6.690 1.692 -23.036 1.00 52.51 H new ATOM 0 HB2 CYS A 41 5.149 2.434 -24.707 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.247 1.311 -25.485 1.00 65.44 H new ATOM 646 N LEU A 42 4.003 1.930 -22.356 1.00 12.45 N ATOM 647 CA LEU A 42 2.865 1.988 -21.444 1.00 22.41 C ATOM 648 C LEU A 42 1.577 2.303 -22.199 1.00 51.03 C ATOM 649 O LEU A 42 1.608 2.676 -23.372 1.00 23.33 O ATOM 650 CB LEU A 42 3.107 3.043 -20.363 1.00 3.12 C ATOM 651 CG LEU A 42 4.500 3.051 -19.733 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.658 4.243 -18.802 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.754 1.751 -18.985 1.00 64.35 C ATOM 0 H LEU A 42 4.106 2.750 -22.954 1.00 12.45 H new ATOM 0 HA LEU A 42 2.758 1.011 -20.973 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.920 4.026 -20.795 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.373 2.898 -19.571 1.00 3.12 H new ATOM 0 HG LEU A 42 5.238 3.139 -20.530 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.656 4.232 -18.363 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.520 5.166 -19.366 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.912 4.187 -18.009 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.750 1.774 -18.543 1.00 64.35 H new ATOM 0 HD22 LEU A 42 4.010 1.633 -18.197 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.684 0.913 -19.678 1.00 64.35 H new ATOM 665 N VAL A 43 0.446 2.152 -21.518 1.00 43.30 N ATOM 666 CA VAL A 43 -0.852 2.423 -22.122 1.00 31.01 C ATOM 667 C VAL A 43 -1.495 3.663 -21.511 1.00 54.02 C ATOM 668 O VAL A 43 -0.893 4.342 -20.679 1.00 1.44 O ATOM 669 CB VAL A 43 -1.809 1.227 -21.956 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.324 0.038 -22.771 1.00 24.03 C ATOM 671 CG2 VAL A 43 -1.949 0.857 -20.488 1.00 2.01 C ATOM 0 H VAL A 43 0.403 1.843 -20.547 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.677 2.594 -23.184 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.792 1.515 -22.329 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.012 -0.797 -22.641 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.281 0.313 -23.825 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.330 -0.255 -22.432 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.628 0.010 -20.389 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -0.972 0.587 -20.086 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.347 1.708 -19.935 1.00 2.01 H new ATOM 681 N LYS A 44 -2.723 3.953 -21.928 1.00 2.34 N ATOM 682 CA LYS A 44 -3.451 5.110 -21.420 1.00 53.21 C ATOM 683 C LYS A 44 -4.107 4.796 -20.081 1.00 52.14 C ATOM 684 O LYS A 44 -4.816 5.628 -19.515 1.00 22.22 O ATOM 685 CB LYS A 44 -4.513 5.553 -22.430 1.00 61.32 C ATOM 686 CG LYS A 44 -5.661 4.571 -22.573 1.00 71.24 C ATOM 687 CD LYS A 44 -5.825 4.110 -24.013 1.00 71.12 C ATOM 688 CE LYS A 44 -5.174 2.754 -24.240 1.00 11.52 C ATOM 689 NZ LYS A 44 -5.581 2.155 -25.542 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.235 3.402 -22.617 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.738 5.921 -21.272 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -4.910 6.522 -22.126 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.042 5.693 -23.403 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.484 3.708 -21.931 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.585 5.038 -22.232 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -6.885 4.052 -24.259 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -5.381 4.845 -24.685 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -4.090 2.862 -24.213 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -5.447 2.079 -23.429 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -5.117 1.232 -25.660 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -6.613 2.028 -25.558 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -5.298 2.786 -26.318 1.00 43.31 H new ATOM 703 N TRP A 45 -3.867 3.590 -19.578 1.00 61.52 N ATOM 704 CA TRP A 45 -4.435 3.166 -18.303 1.00 74.50 C ATOM 705 C TRP A 45 -3.339 2.721 -17.341 1.00 42.02 C ATOM 706 O TRP A 45 -3.601 2.001 -16.376 1.00 73.52 O ATOM 707 CB TRP A 45 -5.435 2.030 -18.519 1.00 42.20 C ATOM 708 CG TRP A 45 -6.649 2.446 -19.293 1.00 43.15 C ATOM 709 CD1 TRP A 45 -6.981 2.069 -20.563 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.693 3.319 -18.846 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.167 2.657 -20.932 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.624 3.427 -19.896 1.00 25.41 C ATOM 713 CE3 TRP A 45 -7.930 4.018 -17.659 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.773 4.207 -19.795 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.071 4.792 -17.560 1.00 34.23 C ATOM 716 CH2 TRP A 45 -9.982 4.881 -18.623 1.00 24.53 C ATOM 0 H TRP A 45 -3.283 2.889 -20.033 1.00 61.52 H new ATOM 0 HA TRP A 45 -4.954 4.017 -17.863 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -4.939 1.214 -19.045 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.747 1.641 -17.550 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.398 1.407 -21.185 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.632 2.539 -21.832 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.235 3.955 -16.835 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.475 4.277 -20.613 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.264 5.338 -16.648 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -10.865 5.493 -18.514 1.00 24.53 H new ATOM 727 N LYS A 46 -2.112 3.152 -17.608 1.00 42.21 N ATOM 728 CA LYS A 46 -0.976 2.800 -16.765 1.00 51.21 C ATOM 729 C LYS A 46 -0.361 4.043 -16.131 1.00 0.41 C ATOM 730 O LYS A 46 -0.423 5.134 -16.697 1.00 73.52 O ATOM 731 CB LYS A 46 0.082 2.056 -17.583 1.00 62.45 C ATOM 732 CG LYS A 46 -0.235 0.585 -17.794 1.00 61.44 C ATOM 733 CD LYS A 46 0.603 -0.301 -16.888 1.00 44.12 C ATOM 734 CE LYS A 46 0.965 -1.612 -17.569 1.00 21.31 C ATOM 735 NZ LYS A 46 1.233 -2.694 -16.583 1.00 41.31 N1+ ATOM 0 H LYS A 46 -1.878 3.747 -18.403 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.336 2.148 -15.969 1.00 51.21 H new ATOM 0 HB2 LYS A 46 0.185 2.540 -18.554 1.00 62.45 H new ATOM 0 HB3 LYS A 46 1.045 2.143 -17.080 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.293 0.408 -17.600 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.053 0.318 -18.835 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.514 0.226 -16.604 1.00 44.12 H new ATOM 0 HD3 LYS A 46 0.054 -0.507 -15.969 1.00 44.12 H new ATOM 0 HE2 LYS A 46 0.152 -1.915 -18.229 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.845 -1.465 -18.195 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.476 -3.571 -17.087 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.026 -2.416 -15.970 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.385 -2.852 -16.002 1.00 41.31 H new ATOM 749 N GLN A 47 0.231 3.871 -14.953 1.00 64.53 N ATOM 750 CA GLN A 47 0.857 4.980 -14.244 1.00 74.13 C ATOM 751 C GLN A 47 1.959 5.613 -15.087 1.00 13.14 C ATOM 752 O GLN A 47 2.762 4.913 -15.706 1.00 23.10 O ATOM 753 CB GLN A 47 1.431 4.501 -12.909 1.00 24.11 C ATOM 754 CG GLN A 47 0.616 4.938 -11.704 1.00 62.21 C ATOM 755 CD GLN A 47 0.738 3.978 -10.537 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.698 3.212 -10.446 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.237 4.013 -9.636 1.00 45.00 N ATOM 0 H GLN A 47 0.290 2.974 -14.470 1.00 64.53 H new ATOM 0 HA GLN A 47 0.093 5.733 -14.053 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.493 3.413 -12.920 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.449 4.878 -12.805 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.943 5.929 -11.390 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.432 5.024 -11.991 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -1.014 4.664 -9.751 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.209 3.389 -8.829 1.00 45.00 H new ATOM 766 N CYS A 48 1.993 6.941 -15.107 1.00 31.24 N ATOM 767 CA CYS A 48 2.994 7.670 -15.876 1.00 22.31 C ATOM 768 C CYS A 48 4.129 8.149 -14.974 1.00 55.30 C ATOM 769 O CYS A 48 5.214 8.484 -15.448 1.00 50.32 O ATOM 770 CB CYS A 48 2.354 8.864 -16.587 1.00 73.10 C ATOM 771 SG CYS A 48 2.031 10.290 -15.501 1.00 25.31 S ATOM 0 H CYS A 48 1.338 7.535 -14.599 1.00 31.24 H new ATOM 0 HA CYS A 48 3.407 6.992 -16.622 1.00 22.31 H new ATOM 0 HB2 CYS A 48 3.006 9.181 -17.401 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.415 8.544 -17.038 1.00 73.10 H new ATOM 776 N ASP A 49 3.869 8.178 -13.671 1.00 45.13 N ATOM 777 CA ASP A 49 4.867 8.615 -12.702 1.00 34.44 C ATOM 778 C ASP A 49 6.188 7.881 -12.915 1.00 31.03 C ATOM 779 O ASP A 49 6.259 6.659 -12.782 1.00 25.13 O ATOM 780 CB ASP A 49 4.362 8.379 -11.277 1.00 20.02 C ATOM 781 CG ASP A 49 4.948 9.365 -10.286 1.00 23.14 C ATOM 782 OD1 ASP A 49 6.079 9.130 -9.813 1.00 41.44 O ATOM 783 OD2 ASP A 49 4.276 10.374 -9.983 1.00 10.54 O1- ATOM 0 H ASP A 49 2.976 7.904 -13.262 1.00 45.13 H new ATOM 0 HA ASP A 49 5.037 9.682 -12.847 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.275 8.456 -11.262 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.614 7.364 -10.968 1.00 20.02 H new ATOM 788 N GLY A 50 7.231 8.635 -13.245 1.00 64.44 N ATOM 789 CA GLY A 50 8.535 8.040 -13.472 1.00 42.12 C ATOM 790 C GLY A 50 8.745 7.636 -14.919 1.00 40.31 C ATOM 791 O GLY A 50 9.867 7.675 -15.424 1.00 15.21 O ATOM 0 H GLY A 50 7.197 9.648 -13.359 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.310 8.749 -13.180 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.647 7.164 -12.833 1.00 42.12 H new ATOM 795 N ARG A 51 7.664 7.247 -15.585 1.00 1.11 N ATOM 796 CA ARG A 51 7.735 6.833 -16.982 1.00 3.05 C ATOM 797 C ARG A 51 7.031 7.842 -17.884 1.00 2.25 C ATOM 798 O ARG A 51 6.337 7.465 -18.827 1.00 3.34 O ATOM 799 CB ARG A 51 7.107 5.449 -17.157 1.00 51.11 C ATOM 800 CG ARG A 51 7.934 4.324 -16.559 1.00 20.31 C ATOM 801 CD ARG A 51 7.782 4.262 -15.047 1.00 11.03 C ATOM 802 NE ARG A 51 8.320 3.023 -14.493 1.00 71.21 N ATOM 803 CZ ARG A 51 8.582 2.848 -13.203 1.00 71.51 C ATOM 804 NH1 ARG A 51 8.355 3.827 -12.338 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 9.071 1.691 -12.774 1.00 71.12 N ATOM 0 H ARG A 51 6.728 7.209 -15.181 1.00 1.11 H new ATOM 0 HA ARG A 51 8.785 6.787 -17.270 1.00 3.05 H new ATOM 0 HB2 ARG A 51 6.119 5.447 -16.696 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.963 5.257 -18.220 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.627 3.374 -16.996 1.00 20.31 H new ATOM 0 HG3 ARG A 51 8.984 4.468 -16.814 1.00 20.31 H new ATOM 0 HD2 ARG A 51 8.293 5.113 -14.596 1.00 11.03 H new ATOM 0 HD3 ARG A 51 6.728 4.348 -14.785 1.00 11.03 H new ATOM 0 HE ARG A 51 8.505 2.250 -15.132 1.00 71.21 H new ATOM 0 HH11 ARG A 51 7.978 4.717 -12.663 1.00 5.32 H new ATOM 0 HH12 ARG A 51 8.557 3.690 -11.348 1.00 5.32 H new ATOM 0 HH21 ARG A 51 9.246 0.935 -13.436 1.00 71.12 H new ATOM 0 HH22 ARG A 51 9.272 1.558 -11.783 1.00 71.12 H new ATOM 819 N GLU A 52 7.217 9.124 -17.588 1.00 24.42 N ATOM 820 CA GLU A 52 6.600 10.187 -18.373 1.00 31.15 C ATOM 821 C GLU A 52 7.117 10.173 -19.809 1.00 45.14 C ATOM 822 O GLU A 52 6.520 10.776 -20.700 1.00 54.45 O ATOM 823 CB GLU A 52 6.873 11.549 -17.734 1.00 70.10 C ATOM 824 CG GLU A 52 8.326 11.984 -17.825 1.00 13.21 C ATOM 825 CD GLU A 52 8.642 13.157 -16.917 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.072 14.246 -17.134 1.00 61.42 O ATOM 827 OE2 GLU A 52 9.458 12.983 -15.988 1.00 51.44 O1- ATOM 0 H GLU A 52 7.790 9.452 -16.810 1.00 24.42 H new ATOM 0 HA GLU A 52 5.524 10.012 -18.391 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.247 12.299 -18.217 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.578 11.515 -16.685 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.970 11.144 -17.564 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.556 12.255 -18.855 1.00 13.21 H new ATOM 834 N ARG A 53 8.232 9.482 -20.024 1.00 4.13 N ATOM 835 CA ARG A 53 8.831 9.392 -21.349 1.00 53.25 C ATOM 836 C ARG A 53 9.043 7.935 -21.752 1.00 61.40 C ATOM 837 O ARG A 53 9.874 7.633 -22.609 1.00 72.20 O ATOM 838 CB ARG A 53 10.165 10.140 -21.381 1.00 72.43 C ATOM 839 CG ARG A 53 10.809 10.297 -20.013 1.00 65.33 C ATOM 840 CD ARG A 53 12.313 10.488 -20.124 1.00 3.24 C ATOM 841 NE ARG A 53 12.880 11.082 -18.916 1.00 34.41 N ATOM 842 CZ ARG A 53 12.793 12.374 -18.621 1.00 52.53 C ATOM 843 NH1 ARG A 53 12.167 13.204 -19.444 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 13.335 12.838 -17.503 1.00 14.35 N ATOM 0 H ARG A 53 8.738 8.976 -19.297 1.00 4.13 H new ATOM 0 HA ARG A 53 8.147 9.853 -22.062 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.854 9.609 -22.038 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.008 11.128 -21.815 1.00 72.43 H new ATOM 0 HG2 ARG A 53 10.370 11.152 -19.499 1.00 65.33 H new ATOM 0 HG3 ARG A 53 10.597 9.417 -19.407 1.00 65.33 H new ATOM 0 HD2 ARG A 53 12.788 9.525 -20.312 1.00 3.24 H new ATOM 0 HD3 ARG A 53 12.535 11.125 -20.980 1.00 3.24 H new ATOM 0 HE ARG A 53 13.370 10.471 -18.263 1.00 34.41 H new ATOM 0 HH11 ARG A 53 11.751 12.851 -20.306 1.00 75.13 H new ATOM 0 HH12 ARG A 53 12.101 14.196 -19.215 1.00 75.13 H new ATOM 0 HH21 ARG A 53 13.819 12.202 -16.869 1.00 14.35 H new ATOM 0 HH22 ARG A 53 13.268 13.830 -17.277 1.00 14.35 H new ATOM 858 N ASP A 54 8.287 7.039 -21.128 1.00 54.44 N ATOM 859 CA ASP A 54 8.392 5.614 -21.422 1.00 31.21 C ATOM 860 C ASP A 54 7.127 5.106 -22.108 1.00 61.13 C ATOM 861 O ASP A 54 7.152 4.092 -22.805 1.00 60.01 O ATOM 862 CB ASP A 54 8.641 4.824 -20.136 1.00 61.24 C ATOM 863 CG ASP A 54 9.821 3.879 -20.257 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.734 2.922 -21.055 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.830 4.095 -19.555 1.00 42.13 O ATOM 0 H ASP A 54 7.595 7.273 -20.416 1.00 54.44 H new ATOM 0 HA ASP A 54 9.234 5.469 -22.098 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.818 5.519 -19.315 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.747 4.254 -19.884 1.00 61.24 H new ATOM 870 N CYS A 55 6.024 5.818 -21.904 1.00 51.44 N ATOM 871 CA CYS A 55 4.749 5.440 -22.502 1.00 52.31 C ATOM 872 C CYS A 55 4.898 5.207 -24.002 1.00 63.35 C ATOM 873 O CYS A 55 5.919 5.556 -24.597 1.00 61.14 O ATOM 874 CB CYS A 55 3.700 6.525 -22.245 1.00 15.01 C ATOM 875 SG CYS A 55 3.476 6.941 -20.486 1.00 50.34 S ATOM 0 H CYS A 55 5.987 6.660 -21.329 1.00 51.44 H new ATOM 0 HA CYS A 55 4.421 4.509 -22.039 1.00 52.31 H new ATOM 0 HB2 CYS A 55 3.985 7.427 -22.787 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.745 6.196 -22.654 1.00 15.01 H new ATOM 880 N CYS A 56 3.875 4.614 -24.608 1.00 32.14 N ATOM 881 CA CYS A 56 3.891 4.333 -26.038 1.00 3.14 C ATOM 882 C CYS A 56 3.876 5.627 -26.848 1.00 52.12 C ATOM 883 O CYS A 56 3.850 6.721 -26.285 1.00 1.22 O ATOM 884 CB CYS A 56 2.693 3.463 -26.422 1.00 72.45 C ATOM 885 SG CYS A 56 3.056 1.679 -26.478 1.00 3.31 S ATOM 0 H CYS A 56 3.024 4.319 -24.130 1.00 32.14 H new ATOM 0 HA CYS A 56 4.810 3.794 -26.266 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.888 3.637 -25.708 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.326 3.779 -27.399 1.00 72.45 H new ATOM 890 N ALA A 57 3.889 5.492 -28.169 1.00 24.11 N ATOM 891 CA ALA A 57 3.874 6.648 -29.055 1.00 42.23 C ATOM 892 C ALA A 57 2.499 7.309 -29.072 1.00 72.42 C ATOM 893 O ALA A 57 1.491 6.659 -29.347 1.00 32.44 O ATOM 894 CB ALA A 57 4.282 6.241 -30.463 1.00 3.21 C ATOM 0 H ALA A 57 3.910 4.593 -28.650 1.00 24.11 H new ATOM 0 HA ALA A 57 4.594 7.374 -28.676 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.266 7.115 -31.114 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.288 5.822 -30.443 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.585 5.494 -30.842 1.00 3.21 H new ATOM 900 N GLY A 58 2.467 8.604 -28.776 1.00 45.51 N ATOM 901 CA GLY A 58 1.210 9.331 -28.762 1.00 33.35 C ATOM 902 C GLY A 58 0.695 9.570 -27.356 1.00 32.21 C ATOM 903 O GLY A 58 -0.144 10.445 -27.134 1.00 4.20 O ATOM 0 H GLY A 58 3.288 9.163 -28.546 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.342 10.289 -29.265 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.465 8.773 -29.329 1.00 33.35 H new ATOM 907 N LEU A 59 1.195 8.791 -26.403 1.00 62.12 N ATOM 908 CA LEU A 59 0.778 8.921 -25.012 1.00 12.44 C ATOM 909 C LEU A 59 1.538 10.047 -24.319 1.00 51.41 C ATOM 910 O LEU A 59 2.451 10.638 -24.894 1.00 13.31 O ATOM 911 CB LEU A 59 1.004 7.603 -24.266 1.00 0.22 C ATOM 912 CG LEU A 59 -0.042 6.513 -24.497 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.305 5.263 -23.705 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.429 7.016 -24.121 1.00 50.20 C ATOM 0 H LEU A 59 1.890 8.063 -26.569 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.285 9.162 -24.998 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.979 7.209 -24.553 1.00 0.22 H new ATOM 0 HB3 LEU A 59 1.048 7.816 -23.198 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.044 6.258 -25.557 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.451 4.498 -23.882 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.279 4.890 -24.022 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.336 5.503 -22.642 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.161 6.227 -24.292 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.440 7.300 -23.069 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.680 7.882 -24.733 1.00 50.20 H new ATOM 926 N GLU A 60 1.155 10.337 -23.079 1.00 13.01 N ATOM 927 CA GLU A 60 1.803 11.392 -22.308 1.00 5.33 C ATOM 928 C GLU A 60 1.442 11.283 -20.828 1.00 35.33 C ATOM 929 O GLU A 60 0.420 10.699 -20.468 1.00 50.25 O ATOM 930 CB GLU A 60 1.398 12.767 -22.843 1.00 50.33 C ATOM 931 CG GLU A 60 -0.035 13.151 -22.513 1.00 41.10 C ATOM 932 CD GLU A 60 -0.527 14.328 -23.333 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.713 14.161 -24.557 1.00 2.21 O1- ATOM 934 OE2 GLU A 60 -0.727 15.415 -22.752 1.00 52.34 O ATOM 0 H GLU A 60 0.401 9.857 -22.588 1.00 13.01 H new ATOM 0 HA GLU A 60 2.882 11.273 -22.412 1.00 5.33 H new ATOM 0 HB2 GLU A 60 2.071 13.520 -22.432 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.529 12.779 -23.925 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.686 12.294 -22.687 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.107 13.396 -21.453 1.00 41.10 H new ATOM 941 N CYS A 61 2.290 11.850 -19.977 1.00 32.21 N ATOM 942 CA CYS A 61 2.064 11.818 -18.537 1.00 32.23 C ATOM 943 C CYS A 61 0.832 12.637 -18.160 1.00 41.14 C ATOM 944 O CYS A 61 0.911 13.855 -17.998 1.00 25.31 O ATOM 945 CB CYS A 61 3.290 12.351 -17.794 1.00 74.11 C ATOM 946 SG CYS A 61 3.478 11.699 -16.103 1.00 3.45 S ATOM 0 H CYS A 61 3.140 12.337 -20.260 1.00 32.21 H new ATOM 0 HA CYS A 61 1.893 10.782 -18.246 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.184 12.106 -18.368 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.229 13.438 -17.748 1.00 74.11 H new ATOM 951 N TRP A 62 -0.302 11.960 -18.024 1.00 31.21 N ATOM 952 CA TRP A 62 -1.550 12.625 -17.667 1.00 62.54 C ATOM 953 C TRP A 62 -1.618 12.886 -16.166 1.00 11.34 C ATOM 954 O TRP A 62 -1.320 12.005 -15.359 1.00 63.25 O ATOM 955 CB TRP A 62 -2.746 11.779 -18.105 1.00 22.53 C ATOM 956 CG TRP A 62 -4.001 12.577 -18.292 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.119 13.938 -18.271 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.316 12.062 -18.527 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.428 14.300 -18.478 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.182 13.168 -18.640 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.846 10.776 -18.657 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.547 13.023 -18.874 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.201 10.634 -18.889 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.039 11.752 -18.995 1.00 43.24 C ATOM 0 H TRP A 62 -0.383 10.952 -18.155 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.583 13.583 -18.185 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.502 11.274 -19.040 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.925 11.003 -17.361 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.303 14.628 -18.115 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.781 15.257 -18.506 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.208 9.908 -18.578 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.194 13.883 -18.957 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.621 9.644 -18.990 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.094 11.608 -19.176 1.00 43.24 H new ATOM 975 N LYS A 63 -2.011 14.101 -15.797 1.00 23.40 N ATOM 976 CA LYS A 63 -2.120 14.477 -14.393 1.00 52.14 C ATOM 977 C LYS A 63 -3.580 14.527 -13.955 1.00 24.33 C ATOM 978 O LYS A 63 -4.274 15.518 -14.189 1.00 41.02 O ATOM 979 CB LYS A 63 -1.457 15.836 -14.155 1.00 44.12 C ATOM 980 CG LYS A 63 -0.863 15.988 -12.767 1.00 53.51 C ATOM 981 CD LYS A 63 -1.863 16.590 -11.793 1.00 4.40 C ATOM 982 CE LYS A 63 -2.023 18.086 -12.012 1.00 40.12 C ATOM 983 NZ LYS A 63 -0.960 18.864 -11.316 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.259 14.842 -16.452 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.607 13.721 -13.799 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.671 15.982 -14.895 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.194 16.623 -14.314 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.539 15.014 -12.401 1.00 53.51 H new ATOM 0 HG3 LYS A 63 0.023 16.621 -12.817 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -2.829 16.099 -11.911 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.534 16.404 -10.771 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -1.992 18.302 -13.080 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -3.001 18.404 -11.651 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -1.103 19.879 -11.489 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -1.006 18.677 -10.294 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -0.028 18.579 -11.678 1.00 71.35 H new ATOM 997 N ARG A 64 -4.039 13.456 -13.317 1.00 23.41 N ATOM 998 CA ARG A 64 -5.417 13.379 -12.847 1.00 20.52 C ATOM 999 C ARG A 64 -5.468 13.310 -11.323 1.00 15.01 C ATOM 1000 O ARG A 64 -4.705 12.572 -10.700 1.00 71.20 O ATOM 1001 CB ARG A 64 -6.116 12.158 -13.447 1.00 61.21 C ATOM 1002 CG ARG A 64 -7.079 12.500 -14.572 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.349 11.294 -15.459 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.624 10.657 -15.142 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.805 11.163 -15.483 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.870 12.308 -16.148 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.921 10.524 -15.159 1.00 55.42 N ATOM 0 H ARG A 64 -3.477 12.629 -13.114 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.936 14.281 -13.171 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.362 11.466 -13.823 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.661 11.638 -12.659 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -8.018 12.862 -14.152 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.666 13.310 -15.173 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -7.349 11.605 -16.504 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.543 10.570 -15.342 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.608 9.775 -14.630 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -9.013 12.802 -16.399 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.777 12.695 -16.409 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.874 9.643 -14.647 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.826 10.914 -15.421 1.00 55.42 H new ATOM 1021 N SER A 65 -6.371 14.084 -10.730 1.00 20.12 N ATOM 1022 CA SER A 65 -6.519 14.114 -9.280 1.00 63.33 C ATOM 1023 C SER A 65 -7.984 13.971 -8.880 1.00 1.01 C ATOM 1024 O SER A 65 -8.854 14.663 -9.408 1.00 23.41 O ATOM 1025 CB SER A 65 -5.949 15.416 -8.715 1.00 25.02 C ATOM 1026 OG SER A 65 -6.332 16.527 -9.508 1.00 51.35 O ATOM 0 H SER A 65 -7.012 14.699 -11.232 1.00 20.12 H new ATOM 0 HA SER A 65 -5.964 13.273 -8.866 1.00 63.33 H new ATOM 0 HB2 SER A 65 -6.300 15.557 -7.693 1.00 25.02 H new ATOM 0 HB3 SER A 65 -4.862 15.353 -8.673 1.00 25.02 H new ATOM 0 HG SER A 65 -5.957 17.347 -9.125 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.250 13.066 -7.942 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.609 12.847 -7.487 1.00 32.50 C ATOM 1034 C GLY A 66 -10.150 11.495 -7.904 1.00 23.21 C ATOM 1035 O GLY A 66 -11.142 11.018 -7.354 1.00 21.34 O ATOM 0 H GLY A 66 -7.547 12.481 -7.490 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.642 12.929 -6.401 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -10.253 13.631 -7.886 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.498 10.874 -8.882 1.00 74.50 N ATOM 1040 CA ASN A 67 -9.921 9.569 -9.375 1.00 52.31 C ATOM 1041 C ASN A 67 -8.905 8.492 -9.007 1.00 13.21 C ATOM 1042 O ASN A 67 -9.263 7.437 -8.484 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.109 9.610 -10.893 1.00 3.14 C ATOM 1044 CG ASN A 67 -10.844 8.393 -11.419 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -10.717 7.294 -10.876 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -11.619 8.581 -12.480 1.00 50.12 N ATOM 0 H ASN A 67 -8.674 11.254 -9.349 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.872 9.322 -8.904 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -10.662 10.510 -11.163 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.134 9.678 -11.375 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -12.139 7.798 -12.877 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -11.695 9.508 -12.898 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.634 8.767 -9.284 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.564 7.824 -8.980 1.00 70.13 C ATOM 1055 C LYS A 68 -5.198 8.464 -9.200 1.00 24.21 C ATOM 1056 O LYS A 68 -5.100 9.643 -9.537 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.699 6.571 -9.848 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.065 6.869 -11.292 1.00 42.15 C ATOM 1059 CD LYS A 68 -6.889 5.645 -12.176 1.00 51.10 C ATOM 1060 CE LYS A 68 -7.875 4.546 -11.810 1.00 54.14 C ATOM 1061 NZ LYS A 68 -8.231 3.707 -12.988 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.320 9.635 -9.718 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.649 7.542 -7.931 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -5.758 6.021 -9.826 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -7.459 5.920 -9.416 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -8.099 7.210 -11.343 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -6.442 7.682 -11.666 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -7.027 5.926 -13.220 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -5.871 5.269 -12.079 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -7.444 3.916 -11.032 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -8.779 4.992 -11.395 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -8.905 2.970 -12.698 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -8.665 4.304 -13.721 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -7.372 3.261 -13.369 1.00 5.22 H new ATOM 1075 N SER A 69 -4.143 7.677 -9.007 1.00 71.50 N ATOM 1076 CA SER A 69 -2.781 8.168 -9.183 1.00 14.31 C ATOM 1077 C SER A 69 -2.581 8.724 -10.589 1.00 24.23 C ATOM 1078 O SER A 69 -3.490 8.687 -11.418 1.00 73.23 O ATOM 1079 CB SER A 69 -1.774 7.047 -8.917 1.00 24.24 C ATOM 1080 OG SER A 69 -1.511 6.917 -7.529 1.00 64.42 O ATOM 0 H SER A 69 -4.206 6.698 -8.729 1.00 71.50 H new ATOM 0 HA SER A 69 -2.616 8.973 -8.467 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.161 6.106 -9.307 1.00 24.24 H new ATOM 0 HB3 SER A 69 -0.845 7.254 -9.449 1.00 24.24 H new ATOM 0 HG SER A 69 -0.866 6.193 -7.385 1.00 64.42 H new ATOM 1086 N SER A 70 -1.383 9.238 -10.850 1.00 24.02 N ATOM 1087 CA SER A 70 -1.063 9.805 -12.155 1.00 70.11 C ATOM 1088 C SER A 70 -0.949 8.709 -13.211 1.00 12.53 C ATOM 1089 O SER A 70 -0.156 7.778 -13.073 1.00 34.55 O ATOM 1090 CB SER A 70 0.244 10.597 -12.083 1.00 35.12 C ATOM 1091 OG SER A 70 0.399 11.210 -10.815 1.00 4.53 O ATOM 0 H SER A 70 -0.619 9.273 -10.176 1.00 24.02 H new ATOM 0 HA SER A 70 -1.872 10.477 -12.440 1.00 70.11 H new ATOM 0 HB2 SER A 70 1.087 9.933 -12.275 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.255 11.359 -12.863 1.00 35.12 H new ATOM 0 HG SER A 70 1.242 11.709 -10.794 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.749 8.827 -14.266 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.739 7.849 -15.346 1.00 51.23 C ATOM 1099 C VAL A 71 -1.349 8.496 -16.671 1.00 35.12 C ATOM 1100 O VAL A 71 -1.125 9.705 -16.740 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.113 7.171 -15.503 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.423 6.303 -14.292 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.200 8.215 -15.713 1.00 25.23 C ATOM 0 H VAL A 71 -2.412 9.591 -14.395 1.00 24.14 H new ATOM 0 HA VAL A 71 -0.998 7.094 -15.082 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.083 6.528 -16.382 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.398 5.832 -14.422 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.659 5.533 -14.191 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.435 6.921 -13.395 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.165 7.719 -15.822 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.232 8.885 -14.854 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -3.983 8.790 -16.614 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.272 7.684 -17.719 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.910 8.176 -19.044 1.00 12.45 C ATOM 1115 C CYS A 72 -2.138 8.273 -19.943 1.00 40.11 C ATOM 1116 O CYS A 72 -3.121 7.559 -19.746 1.00 33.42 O ATOM 1117 CB CYS A 72 0.134 7.259 -19.683 1.00 45.13 C ATOM 1118 SG CYS A 72 1.791 8.002 -19.824 1.00 32.40 S ATOM 0 H CYS A 72 -1.455 6.681 -17.677 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.486 9.174 -18.931 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.207 6.344 -19.095 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.210 6.972 -20.677 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.073 9.160 -20.929 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.179 9.349 -21.861 1.00 74.50 C ATOM 1125 C ALA A 73 -2.669 9.714 -23.251 1.00 24.12 C ATOM 1126 O ALA A 73 -1.560 10.221 -23.419 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.127 10.421 -21.345 1.00 34.14 C ATOM 0 H ALA A 73 -1.267 9.760 -21.104 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.722 8.407 -21.938 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.947 10.551 -22.051 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.526 10.119 -20.377 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.588 11.362 -21.237 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.497 9.452 -24.273 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.151 9.745 -25.668 1.00 3.31 C ATOM 1135 C PRO A 74 -3.116 11.243 -25.953 1.00 22.40 C ATOM 1136 O PRO A 74 -3.485 12.054 -25.104 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.276 9.076 -26.460 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.428 9.028 -25.517 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.835 8.848 -24.148 1.00 71.33 C ATOM 0 HA PRO A 74 -2.156 9.383 -25.927 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.522 9.646 -27.356 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -3.990 8.076 -26.786 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.015 9.945 -25.571 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.099 8.205 -25.763 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.431 9.346 -23.383 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.776 7.795 -23.871 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.671 11.601 -27.152 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.589 13.001 -27.549 1.00 21.04 C ATOM 1149 C ILE A 75 -3.939 13.694 -27.401 1.00 1.24 C ATOM 1150 O ILE A 75 -4.990 13.060 -27.503 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.107 13.146 -29.005 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -2.902 12.217 -29.924 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.618 12.849 -29.102 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -2.846 12.615 -31.382 1.00 54.32 C ATOM 0 H ILE A 75 -2.362 10.941 -27.866 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.865 13.475 -26.886 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.274 14.174 -29.327 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.521 11.201 -29.818 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -3.943 12.202 -29.600 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.292 12.956 -30.137 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.066 13.548 -28.474 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.427 11.830 -28.765 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.432 11.912 -31.974 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.255 13.618 -31.501 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -1.811 12.602 -31.723 1.00 54.32 H new ATOM 1166 N THR A 76 -3.904 15.001 -27.162 1.00 52.02 N ATOM 1167 CA THR A 76 -5.124 15.782 -27.000 1.00 31.24 C ATOM 1168 C THR A 76 -5.073 17.061 -27.827 1.00 33.21 C ATOM 1169 O THR A 76 -4.154 17.869 -27.682 1.00 71.35 O ATOM 1170 CB THR A 76 -5.366 16.148 -25.524 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.436 17.156 -25.110 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.224 14.923 -24.632 1.00 61.00 C ATOM 0 H THR A 76 -3.043 15.541 -27.076 1.00 52.02 H new ATOM 0 HA THR A 76 -5.946 15.158 -27.351 1.00 31.24 H new ATOM 0 HB THR A 76 -6.382 16.531 -25.430 1.00 2.31 H new ATOM 0 HG1 THR A 76 -3.892 17.434 -25.877 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.399 15.206 -23.594 1.00 61.00 H new ATOM 0 HG22 THR A 76 -5.953 14.169 -24.930 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.218 14.515 -24.732 1.00 61.00 H new