USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 339 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 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.0273 USER MOD Single : A 82 THR OG1 : rot -59:sc= 1.28 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0.889 K(o=0.89,f=-5.4!) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 106 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 71 -6.206 8.549 11.074 1.00 1.00 N ATOM 2 CA MET A 71 -7.635 8.349 10.686 1.00 1.00 C ATOM 3 C MET A 71 -7.739 7.480 9.426 1.00 1.00 C ATOM 4 O MET A 71 -7.013 7.705 8.457 1.00 1.00 O ATOM 5 CB MET A 71 -8.367 9.702 10.503 1.00 1.00 C ATOM 6 CG MET A 71 -9.869 9.564 10.209 1.00 1.00 C ATOM 7 SD MET A 71 -10.825 8.627 11.439 1.00 1.00 S ATOM 8 CE MET A 71 -12.468 8.717 10.672 1.00 1.00 C ATOM 0 HA MET A 71 -8.133 7.821 11.500 1.00 1.00 H new ATOM 0 HB2 MET A 71 -8.237 10.299 11.406 1.00 1.00 H new ATOM 0 HB3 MET A 71 -7.896 10.251 9.687 1.00 1.00 H new ATOM 0 HG2 MET A 71 -10.298 10.562 10.125 1.00 1.00 H new ATOM 0 HG3 MET A 71 -9.989 9.083 9.238 1.00 1.00 H new ATOM 0 HE1 MET A 71 -13.190 8.190 11.295 1.00 1.00 H new ATOM 0 HE2 MET A 71 -12.767 9.761 10.574 1.00 1.00 H new ATOM 0 HE3 MET A 71 -12.435 8.255 9.685 1.00 1.00 H new ATOM 20 N SER A 72 -8.626 6.479 9.434 1.00 1.00 N ATOM 21 CA SER A 72 -8.874 5.563 8.299 1.00 1.00 C ATOM 22 C SER A 72 -9.394 6.278 7.037 1.00 1.00 C ATOM 23 O SER A 72 -10.005 7.346 7.116 1.00 1.00 O ATOM 24 CB SER A 72 -9.886 4.485 8.714 1.00 1.00 C ATOM 25 OG SER A 72 -9.433 3.793 9.871 1.00 1.00 O ATOM 0 H SER A 72 -9.208 6.273 10.246 1.00 1.00 H new ATOM 0 HA SER A 72 -7.911 5.120 8.045 1.00 1.00 H new ATOM 0 HB2 SER A 72 -10.854 4.945 8.914 1.00 1.00 H new ATOM 0 HB3 SER A 72 -10.031 3.780 7.895 1.00 1.00 H new ATOM 0 HG SER A 72 -10.090 3.111 10.123 1.00 1.00 H new ATOM 31 N THR A 73 -9.195 5.653 5.871 1.00 1.00 N ATOM 32 CA THR A 73 -9.612 6.157 4.544 1.00 1.00 C ATOM 33 C THR A 73 -10.234 5.049 3.675 1.00 1.00 C ATOM 34 O THR A 73 -10.087 3.858 3.968 1.00 1.00 O ATOM 35 CB THR A 73 -8.453 6.829 3.795 1.00 1.00 C ATOM 36 OG1 THR A 73 -7.449 5.894 3.444 1.00 1.00 O ATOM 37 CG2 THR A 73 -7.790 7.969 4.574 1.00 1.00 C ATOM 0 H THR A 73 -8.723 4.750 5.816 1.00 1.00 H new ATOM 0 HA THR A 73 -10.377 6.910 4.732 1.00 1.00 H new ATOM 0 HB THR A 73 -8.914 7.251 2.902 1.00 1.00 H new ATOM 0 HG1 THR A 73 -6.727 6.353 2.967 1.00 1.00 H new ATOM 0 HG21 THR A 73 -6.981 8.393 3.980 1.00 1.00 H new ATOM 0 HG22 THR A 73 -8.528 8.742 4.786 1.00 1.00 H new ATOM 0 HG23 THR A 73 -7.388 7.584 5.511 1.00 1.00 H new ATOM 45 N VAL A 74 -10.949 5.440 2.611 1.00 1.00 N ATOM 46 CA VAL A 74 -11.669 4.542 1.680 1.00 1.00 C ATOM 47 C VAL A 74 -11.544 5.008 0.217 1.00 1.00 C ATOM 48 O VAL A 74 -11.337 6.203 -0.022 1.00 1.00 O ATOM 49 CB VAL A 74 -13.169 4.425 2.059 1.00 1.00 C ATOM 50 CG1 VAL A 74 -13.368 3.666 3.376 1.00 1.00 C ATOM 51 CG2 VAL A 74 -13.889 5.776 2.177 1.00 1.00 C ATOM 0 H VAL A 74 -11.049 6.424 2.361 1.00 1.00 H new ATOM 0 HA VAL A 74 -11.200 3.562 1.770 1.00 1.00 H new ATOM 0 HB VAL A 74 -13.610 3.873 1.229 1.00 1.00 H new ATOM 0 HG11 VAL A 74 -14.432 3.607 3.605 1.00 1.00 H new ATOM 0 HG12 VAL A 74 -12.961 2.659 3.281 1.00 1.00 H new ATOM 0 HG13 VAL A 74 -12.853 4.191 4.180 1.00 1.00 H new ATOM 0 HG21 VAL A 74 -14.933 5.610 2.444 1.00 1.00 H new ATOM 0 HG22 VAL A 74 -13.408 6.378 2.948 1.00 1.00 H new ATOM 0 HG23 VAL A 74 -13.838 6.300 1.223 1.00 1.00 H new ATOM 61 N PRO A 75 -11.694 4.110 -0.781 1.00 1.00 N ATOM 62 CA PRO A 75 -11.798 4.499 -2.188 1.00 1.00 C ATOM 63 C PRO A 75 -13.099 5.261 -2.493 1.00 1.00 C ATOM 64 O PRO A 75 -14.076 5.223 -1.740 1.00 1.00 O ATOM 65 CB PRO A 75 -11.685 3.190 -2.982 1.00 1.00 C ATOM 66 CG PRO A 75 -12.251 2.149 -2.019 1.00 1.00 C ATOM 67 CD PRO A 75 -11.793 2.658 -0.653 1.00 1.00 C ATOM 0 HA PRO A 75 -11.010 5.199 -2.464 1.00 1.00 H new ATOM 0 HB2 PRO A 75 -12.255 3.232 -3.910 1.00 1.00 H new ATOM 0 HB3 PRO A 75 -10.652 2.970 -3.251 1.00 1.00 H new ATOM 0 HG2 PRO A 75 -13.337 2.088 -2.083 1.00 1.00 H new ATOM 0 HG3 PRO A 75 -11.863 1.152 -2.229 1.00 1.00 H new ATOM 0 HD2 PRO A 75 -12.504 2.382 0.126 1.00 1.00 H new ATOM 0 HD3 PRO A 75 -10.832 2.224 -0.376 1.00 1.00 H new ATOM 75 N LYS A 76 -13.101 5.909 -3.661 1.00 1.00 N ATOM 76 CA LYS A 76 -14.222 6.667 -4.249 1.00 1.00 C ATOM 77 C LYS A 76 -14.769 6.003 -5.519 1.00 1.00 C ATOM 78 O LYS A 76 -15.917 6.234 -5.877 1.00 1.00 O ATOM 79 CB LYS A 76 -13.779 8.124 -4.463 1.00 1.00 C ATOM 80 CG LYS A 76 -14.907 9.069 -4.912 1.00 1.00 C ATOM 81 CD LYS A 76 -14.416 10.527 -4.928 1.00 1.00 C ATOM 82 CE LYS A 76 -15.476 11.445 -5.555 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.035 12.870 -5.577 1.00 1.00 N ATOM 0 H LYS A 76 -12.276 5.923 -4.260 1.00 1.00 H new ATOM 0 HA LYS A 76 -15.064 6.666 -3.557 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.352 8.502 -3.534 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.985 8.144 -5.210 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.253 8.785 -5.906 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.759 8.974 -4.239 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.198 10.855 -3.912 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.486 10.598 -5.492 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.687 11.114 -6.572 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.407 11.362 -4.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.778 13.457 -6.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.858 13.194 -4.605 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.161 12.954 -6.134 1.00 1.00 H new ATOM 97 N TYR A 77 -13.992 5.120 -6.154 1.00 1.00 N ATOM 98 CA TYR A 77 -14.355 4.419 -7.388 1.00 1.00 C ATOM 99 C TYR A 77 -13.775 2.995 -7.382 1.00 1.00 C ATOM 100 O TYR A 77 -12.659 2.792 -6.894 1.00 1.00 O ATOM 101 CB TYR A 77 -13.801 5.196 -8.598 1.00 1.00 C ATOM 102 CG TYR A 77 -14.006 6.701 -8.592 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.089 7.522 -7.913 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.077 7.285 -9.294 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.233 8.923 -7.939 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.203 8.690 -9.350 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.283 9.513 -8.670 1.00 1.00 C ATOM 108 OH TYR A 77 -14.395 10.869 -8.711 1.00 1.00 O ATOM 0 H TYR A 77 -13.065 4.866 -5.812 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.441 4.357 -7.455 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.731 4.998 -8.669 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.260 4.793 -9.501 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.270 7.076 -7.368 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.803 6.658 -9.790 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.537 9.546 -7.397 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.007 9.136 -9.916 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.170 11.117 -9.257 1.00 1.00 H new ATOM 118 N ARG A 78 -14.486 2.021 -7.964 1.00 1.00 N ATOM 119 CA ARG A 78 -14.004 0.643 -8.166 1.00 1.00 C ATOM 120 C ARG A 78 -14.560 0.029 -9.455 1.00 1.00 C ATOM 121 O ARG A 78 -15.768 -0.126 -9.600 1.00 1.00 O ATOM 122 CB ARG A 78 -14.354 -0.225 -6.943 1.00 1.00 C ATOM 123 CG ARG A 78 -13.687 -1.607 -7.027 1.00 1.00 C ATOM 124 CD ARG A 78 -13.859 -2.410 -5.733 1.00 1.00 C ATOM 125 NE ARG A 78 -12.857 -3.491 -5.659 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.813 -4.494 -4.803 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.727 -4.671 -3.892 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.828 -5.345 -4.849 1.00 1.00 N ATOM 0 H ARG A 78 -15.432 2.169 -8.316 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.920 0.678 -8.272 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.033 0.281 -6.032 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.435 -0.345 -6.877 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.115 -2.166 -7.859 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.625 -1.484 -7.238 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.755 -1.750 -4.872 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.863 -2.833 -5.691 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.109 -3.459 -6.352 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.511 -4.022 -3.823 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.659 -5.459 -3.248 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.092 -5.236 -5.546 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.793 -6.121 -4.188 1.00 1.00 H new ATOM 142 N ASP A 79 -13.668 -0.347 -10.366 1.00 1.00 N ATOM 143 CA ASP A 79 -13.987 -1.036 -11.619 1.00 1.00 C ATOM 144 C ASP A 79 -14.585 -2.440 -11.363 1.00 1.00 C ATOM 145 O ASP A 79 -13.882 -3.291 -10.808 1.00 1.00 O ATOM 146 CB ASP A 79 -12.699 -1.188 -12.437 1.00 1.00 C ATOM 147 CG ASP A 79 -12.931 -2.064 -13.674 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.848 -1.759 -14.468 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.227 -3.090 -13.810 1.00 1.00 O ATOM 0 H ASP A 79 -12.669 -0.176 -10.252 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.728 -0.444 -12.157 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.342 -0.205 -12.745 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.920 -1.630 -11.816 1.00 1.00 H new ATOM 154 N PRO A 80 -15.832 -2.745 -11.775 1.00 1.00 N ATOM 155 CA PRO A 80 -16.437 -4.060 -11.551 1.00 1.00 C ATOM 156 C PRO A 80 -15.857 -5.175 -12.440 1.00 1.00 C ATOM 157 O PRO A 80 -15.990 -6.354 -12.106 1.00 1.00 O ATOM 158 CB PRO A 80 -17.934 -3.862 -11.811 1.00 1.00 C ATOM 159 CG PRO A 80 -17.964 -2.740 -12.844 1.00 1.00 C ATOM 160 CD PRO A 80 -16.785 -1.859 -12.426 1.00 1.00 C ATOM 0 HA PRO A 80 -16.226 -4.401 -10.537 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.400 -4.771 -12.191 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.467 -3.586 -10.901 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.844 -3.121 -13.858 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.906 -2.193 -12.819 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.336 -1.372 -13.292 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.109 -1.069 -11.748 1.00 1.00 H new ATOM 168 N ALA A 81 -15.217 -4.832 -13.566 1.00 1.00 N ATOM 169 CA ALA A 81 -14.684 -5.804 -14.525 1.00 1.00 C ATOM 170 C ALA A 81 -13.394 -6.508 -14.040 1.00 1.00 C ATOM 171 O ALA A 81 -13.193 -7.689 -14.336 1.00 1.00 O ATOM 172 CB ALA A 81 -14.456 -5.080 -15.858 1.00 1.00 C ATOM 0 H ALA A 81 -15.054 -3.862 -13.838 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.413 -6.606 -14.641 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.059 -5.783 -16.590 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.402 -4.676 -16.219 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.745 -4.266 -15.713 1.00 1.00 H new ATOM 178 N THR A 82 -12.545 -5.812 -13.271 1.00 1.00 N ATOM 179 CA THR A 82 -11.231 -6.304 -12.799 1.00 1.00 C ATOM 180 C THR A 82 -10.974 -6.112 -11.298 1.00 1.00 C ATOM 181 O THR A 82 -10.057 -6.728 -10.751 1.00 1.00 O ATOM 182 CB THR A 82 -10.070 -5.678 -13.577 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.961 -4.291 -13.351 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.186 -5.958 -15.069 1.00 1.00 C ATOM 0 H THR A 82 -12.753 -4.867 -12.949 1.00 1.00 H new ATOM 0 HA THR A 82 -11.278 -7.377 -12.986 1.00 1.00 H new ATOM 0 HB THR A 82 -9.161 -6.148 -13.203 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.793 -3.849 -13.622 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.346 -5.500 -15.592 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.175 -7.035 -15.239 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.120 -5.540 -15.446 1.00 1.00 H new ATOM 192 N GLY A 83 -11.770 -5.278 -10.614 1.00 1.00 N ATOM 193 CA GLY A 83 -11.683 -5.024 -9.170 1.00 1.00 C ATOM 194 C GLY A 83 -10.788 -3.843 -8.763 1.00 1.00 C ATOM 195 O GLY A 83 -10.703 -3.553 -7.566 1.00 1.00 O ATOM 0 H GLY A 83 -12.514 -4.746 -11.065 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.688 -4.845 -8.788 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.312 -5.925 -8.681 1.00 1.00 H new ATOM 199 N LYS A 84 -10.132 -3.169 -9.722 1.00 1.00 N ATOM 200 CA LYS A 84 -9.236 -2.010 -9.503 1.00 1.00 C ATOM 201 C LYS A 84 -9.951 -0.834 -8.829 1.00 1.00 C ATOM 202 O LYS A 84 -11.127 -0.596 -9.086 1.00 1.00 O ATOM 203 CB LYS A 84 -8.637 -1.572 -10.850 1.00 1.00 C ATOM 204 CG LYS A 84 -7.627 -2.614 -11.345 1.00 1.00 C ATOM 205 CD LYS A 84 -7.043 -2.228 -12.711 1.00 1.00 C ATOM 206 CE LYS A 84 -6.094 -3.330 -13.202 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.506 -3.001 -14.532 1.00 1.00 N ATOM 0 H LYS A 84 -10.210 -3.421 -10.707 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.443 -2.324 -8.824 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.431 -1.447 -11.586 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.148 -0.604 -10.741 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.820 -2.714 -10.619 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.113 -3.587 -11.418 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.847 -2.080 -13.432 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.507 -1.282 -12.633 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.294 -3.471 -12.475 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.635 -4.274 -13.267 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.871 -3.769 -14.830 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.268 -2.891 -15.231 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.968 -2.113 -14.464 1.00 1.00 H new ATOM 221 N THR A 85 -9.234 -0.069 -8.006 1.00 1.00 N ATOM 222 CA THR A 85 -9.782 1.012 -7.154 1.00 1.00 C ATOM 223 C THR A 85 -9.063 2.353 -7.344 1.00 1.00 C ATOM 224 O THR A 85 -7.892 2.400 -7.728 1.00 1.00 O ATOM 225 CB THR A 85 -9.695 0.644 -5.659 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.395 0.192 -5.325 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.689 -0.446 -5.263 1.00 1.00 C ATOM 0 H THR A 85 -8.225 -0.179 -7.903 1.00 1.00 H new ATOM 0 HA THR A 85 -10.820 1.121 -7.468 1.00 1.00 H new ATOM 0 HB THR A 85 -9.937 1.556 -5.114 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.362 -0.034 -4.372 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.584 -0.666 -4.201 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.704 -0.103 -5.464 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.489 -1.348 -5.841 1.00 1.00 H new ATOM 235 N TRP A 86 -9.764 3.452 -7.035 1.00 1.00 N ATOM 236 CA TRP A 86 -9.219 4.819 -6.994 1.00 1.00 C ATOM 237 C TRP A 86 -10.007 5.696 -6.000 1.00 1.00 C ATOM 238 O TRP A 86 -11.109 5.329 -5.588 1.00 1.00 O ATOM 239 CB TRP A 86 -9.210 5.392 -8.422 1.00 1.00 C ATOM 240 CG TRP A 86 -8.618 6.759 -8.574 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.360 7.125 -8.231 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.252 7.970 -9.088 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.195 8.480 -8.446 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.342 9.059 -8.939 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.516 8.261 -9.638 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.698 10.380 -9.240 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.891 9.587 -9.927 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.001 10.647 -9.693 1.00 1.00 C ATOM 0 H TRP A 86 -10.756 3.415 -6.799 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.192 4.804 -6.629 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.660 4.705 -9.065 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.236 5.419 -8.789 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.601 6.459 -7.848 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.330 8.988 -8.262 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.207 7.456 -9.841 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.982 11.181 -9.126 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.871 9.790 -10.332 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.317 11.666 -9.861 1.00 1.00 H new ATOM 259 N SER A 87 -9.475 6.860 -5.609 1.00 1.00 N ATOM 260 CA SER A 87 -10.011 7.683 -4.502 1.00 1.00 C ATOM 261 C SER A 87 -10.128 9.194 -4.751 1.00 1.00 C ATOM 262 O SER A 87 -10.786 9.878 -3.966 1.00 1.00 O ATOM 263 CB SER A 87 -9.116 7.465 -3.276 1.00 1.00 C ATOM 264 OG SER A 87 -7.800 7.922 -3.565 1.00 1.00 O ATOM 0 H SER A 87 -8.652 7.267 -6.053 1.00 1.00 H new ATOM 0 HA SER A 87 -11.039 7.345 -4.371 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.519 8.002 -2.417 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.096 6.408 -3.010 1.00 1.00 H new ATOM 0 HG SER A 87 -7.227 7.785 -2.782 1.00 1.00 H new ATOM 270 N GLY A 88 -9.519 9.729 -5.814 1.00 1.00 N ATOM 271 CA GLY A 88 -9.475 11.173 -6.109 1.00 1.00 C ATOM 272 C GLY A 88 -8.055 11.761 -6.175 1.00 1.00 C ATOM 273 O GLY A 88 -7.867 12.846 -6.730 1.00 1.00 O ATOM 0 H GLY A 88 -9.032 9.163 -6.509 1.00 1.00 H new ATOM 0 HA2 GLY A 88 -9.975 11.353 -7.061 1.00 1.00 H new ATOM 0 HA3 GLY A 88 -10.041 11.706 -5.345 1.00 1.00 H new ATOM 277 N ARG A 89 -7.052 11.060 -5.621 1.00 1.00 N ATOM 278 CA ARG A 89 -5.631 11.461 -5.655 1.00 1.00 C ATOM 279 C ARG A 89 -5.053 11.379 -7.077 1.00 1.00 C ATOM 280 O ARG A 89 -5.153 10.334 -7.726 1.00 1.00 O ATOM 281 CB ARG A 89 -4.847 10.573 -4.668 1.00 1.00 C ATOM 282 CG ARG A 89 -3.387 11.027 -4.492 1.00 1.00 C ATOM 283 CD ARG A 89 -2.660 10.158 -3.455 1.00 1.00 C ATOM 284 NE ARG A 89 -1.248 10.572 -3.304 1.00 1.00 N ATOM 285 CZ ARG A 89 -0.758 11.489 -2.485 1.00 1.00 C ATOM 286 NH1 ARG A 89 -1.511 12.182 -1.678 1.00 1.00 N ATOM 287 NH2 ARG A 89 0.523 11.728 -2.461 1.00 1.00 N ATOM 0 H ARG A 89 -7.207 10.181 -5.127 1.00 1.00 H new ATOM 0 HA ARG A 89 -5.541 12.504 -5.352 1.00 1.00 H new ATOM 0 HB2 ARG A 89 -5.346 10.585 -3.699 1.00 1.00 H new ATOM 0 HB3 ARG A 89 -4.863 9.542 -5.022 1.00 1.00 H new ATOM 0 HG2 ARG A 89 -2.867 10.969 -5.448 1.00 1.00 H new ATOM 0 HG3 ARG A 89 -3.363 12.071 -4.178 1.00 1.00 H new ATOM 0 HD2 ARG A 89 -3.168 10.233 -2.494 1.00 1.00 H new ATOM 0 HD3 ARG A 89 -2.704 9.112 -3.758 1.00 1.00 H new ATOM 0 HE ARG A 89 -0.573 10.095 -3.901 1.00 1.00 H new ATOM 0 HH11 ARG A 89 -2.519 12.027 -1.662 1.00 1.00 H new ATOM 0 HH12 ARG A 89 -1.092 12.880 -1.063 1.00 1.00 H new ATOM 0 HH21 ARG A 89 1.150 11.208 -3.074 1.00 1.00 H new ATOM 0 HH22 ARG A 89 0.898 12.435 -1.829 1.00 1.00 H new ATOM 301 N GLY A 90 -4.411 12.455 -7.541 1.00 1.00 N ATOM 302 CA GLY A 90 -3.814 12.537 -8.885 1.00 1.00 C ATOM 303 C GLY A 90 -4.840 12.492 -10.032 1.00 1.00 C ATOM 304 O GLY A 90 -6.043 12.676 -9.824 1.00 1.00 O ATOM 0 H GLY A 90 -4.288 13.305 -6.991 1.00 1.00 H new ATOM 0 HA2 GLY A 90 -3.241 13.461 -8.961 1.00 1.00 H new ATOM 0 HA3 GLY A 90 -3.110 11.714 -9.009 1.00 1.00 H new ATOM 308 N ARG A 91 -4.361 12.264 -11.265 1.00 1.00 N ATOM 309 CA ARG A 91 -5.212 12.027 -12.447 1.00 1.00 C ATOM 310 C ARG A 91 -5.980 10.700 -12.321 1.00 1.00 C ATOM 311 O ARG A 91 -5.432 9.703 -11.840 1.00 1.00 O ATOM 312 CB ARG A 91 -4.336 12.083 -13.702 1.00 1.00 C ATOM 313 CG ARG A 91 -5.124 11.974 -15.020 1.00 1.00 C ATOM 314 CD ARG A 91 -4.211 12.101 -16.248 1.00 1.00 C ATOM 315 NE ARG A 91 -3.636 13.458 -16.381 1.00 1.00 N ATOM 316 CZ ARG A 91 -2.683 13.830 -17.218 1.00 1.00 C ATOM 317 NH1 ARG A 91 -2.131 12.997 -18.057 1.00 1.00 N ATOM 318 NH2 ARG A 91 -2.262 15.061 -17.234 1.00 1.00 N ATOM 0 H ARG A 91 -3.363 12.238 -11.474 1.00 1.00 H new ATOM 0 HA ARG A 91 -5.972 12.805 -12.521 1.00 1.00 H new ATOM 0 HB2 ARG A 91 -3.777 13.019 -13.701 1.00 1.00 H new ATOM 0 HB3 ARG A 91 -3.606 11.275 -13.659 1.00 1.00 H new ATOM 0 HG2 ARG A 91 -5.645 11.017 -15.053 1.00 1.00 H new ATOM 0 HG3 ARG A 91 -5.886 12.753 -15.052 1.00 1.00 H new ATOM 0 HD2 ARG A 91 -3.404 11.372 -16.175 1.00 1.00 H new ATOM 0 HD3 ARG A 91 -4.778 11.859 -17.147 1.00 1.00 H new ATOM 0 HE ARG A 91 -4.013 14.178 -15.765 1.00 1.00 H new ATOM 0 HH11 ARG A 91 -2.433 12.023 -18.081 1.00 1.00 H new ATOM 0 HH12 ARG A 91 -1.398 13.320 -18.688 1.00 1.00 H new ATOM 0 HH21 ARG A 91 -2.668 15.747 -16.598 1.00 1.00 H new ATOM 0 HH22 ARG A 91 -1.526 15.340 -17.883 1.00 1.00 H new ATOM 332 N GLN A 92 -7.234 10.676 -12.773 1.00 1.00 N ATOM 333 CA GLN A 92 -8.078 9.477 -12.806 1.00 1.00 C ATOM 334 C GLN A 92 -7.475 8.326 -13.653 1.00 1.00 C ATOM 335 O GLN A 92 -6.783 8.601 -14.642 1.00 1.00 O ATOM 336 CB GLN A 92 -9.504 9.833 -13.276 1.00 1.00 C ATOM 337 CG GLN A 92 -9.695 10.289 -14.740 1.00 1.00 C ATOM 338 CD GLN A 92 -9.442 11.776 -15.017 1.00 1.00 C ATOM 339 OE1 GLN A 92 -8.718 12.478 -14.321 1.00 1.00 O ATOM 340 NE2 GLN A 92 -10.034 12.322 -16.057 1.00 1.00 N ATOM 0 H GLN A 92 -7.703 11.506 -13.135 1.00 1.00 H new ATOM 0 HA GLN A 92 -8.127 9.099 -11.785 1.00 1.00 H new ATOM 0 HB2 GLN A 92 -10.136 8.960 -13.113 1.00 1.00 H new ATOM 0 HB3 GLN A 92 -9.881 10.625 -12.628 1.00 1.00 H new ATOM 0 HG2 GLN A 92 -9.028 9.703 -15.373 1.00 1.00 H new ATOM 0 HG3 GLN A 92 -10.714 10.051 -15.044 1.00 1.00 H new ATOM 0 HE21 GLN A 92 -10.642 11.759 -16.652 1.00 1.00 H new ATOM 0 HE22 GLN A 92 -9.885 13.309 -16.269 1.00 1.00 H new ATOM 349 N PRO A 93 -7.737 7.046 -13.316 1.00 1.00 N ATOM 350 CA PRO A 93 -7.237 5.900 -14.079 1.00 1.00 C ATOM 351 C PRO A 93 -7.995 5.707 -15.405 1.00 1.00 C ATOM 352 O PRO A 93 -9.127 6.164 -15.572 1.00 1.00 O ATOM 353 CB PRO A 93 -7.415 4.699 -13.147 1.00 1.00 C ATOM 354 CG PRO A 93 -8.640 5.081 -12.321 1.00 1.00 C ATOM 355 CD PRO A 93 -8.481 6.589 -12.149 1.00 1.00 C ATOM 0 HA PRO A 93 -6.197 6.040 -14.373 1.00 1.00 H new ATOM 0 HB2 PRO A 93 -7.576 3.776 -13.705 1.00 1.00 H new ATOM 0 HB3 PRO A 93 -6.538 4.543 -12.519 1.00 1.00 H new ATOM 0 HG2 PRO A 93 -9.568 4.829 -12.835 1.00 1.00 H new ATOM 0 HG3 PRO A 93 -8.657 4.565 -11.361 1.00 1.00 H new ATOM 0 HD2 PRO A 93 -9.452 7.080 -12.088 1.00 1.00 H new ATOM 0 HD3 PRO A 93 -7.947 6.823 -11.228 1.00 1.00 H new ATOM 363 N ALA A 94 -7.381 4.982 -16.346 1.00 1.00 N ATOM 364 CA ALA A 94 -7.894 4.808 -17.713 1.00 1.00 C ATOM 365 C ALA A 94 -9.299 4.176 -17.794 1.00 1.00 C ATOM 366 O ALA A 94 -10.101 4.568 -18.647 1.00 1.00 O ATOM 367 CB ALA A 94 -6.869 3.982 -18.502 1.00 1.00 C ATOM 0 H ALA A 94 -6.502 4.492 -16.179 1.00 1.00 H new ATOM 0 HA ALA A 94 -8.021 5.800 -18.147 1.00 1.00 H new ATOM 0 HB1 ALA A 94 -7.226 3.838 -19.522 1.00 1.00 H new ATOM 0 HB2 ALA A 94 -5.915 4.509 -18.522 1.00 1.00 H new ATOM 0 HB3 ALA A 94 -6.737 3.012 -18.023 1.00 1.00 H new ATOM 373 N TRP A 95 -9.629 3.236 -16.896 1.00 1.00 N ATOM 374 CA TRP A 95 -10.956 2.597 -16.843 1.00 1.00 C ATOM 375 C TRP A 95 -12.097 3.571 -16.509 1.00 1.00 C ATOM 376 O TRP A 95 -13.227 3.356 -16.948 1.00 1.00 O ATOM 377 CB TRP A 95 -10.955 1.400 -15.875 1.00 1.00 C ATOM 378 CG TRP A 95 -10.376 1.606 -14.510 1.00 1.00 C ATOM 379 CD1 TRP A 95 -9.102 1.318 -14.161 1.00 1.00 C ATOM 380 CD2 TRP A 95 -11.044 2.043 -13.284 1.00 1.00 C ATOM 381 NE1 TRP A 95 -8.924 1.560 -12.815 1.00 1.00 N ATOM 382 CE2 TRP A 95 -10.092 1.982 -12.220 1.00 1.00 C ATOM 383 CE3 TRP A 95 -12.361 2.437 -12.944 1.00 1.00 C ATOM 384 CZ2 TRP A 95 -10.413 2.311 -10.899 1.00 1.00 C ATOM 385 CZ3 TRP A 95 -12.692 2.772 -11.618 1.00 1.00 C ATOM 386 CH2 TRP A 95 -11.723 2.711 -10.603 1.00 1.00 C ATOM 0 H TRP A 95 -8.983 2.896 -16.184 1.00 1.00 H new ATOM 0 HA TRP A 95 -11.154 2.236 -17.852 1.00 1.00 H new ATOM 0 HB2 TRP A 95 -11.986 1.066 -15.755 1.00 1.00 H new ATOM 0 HB3 TRP A 95 -10.409 0.585 -16.351 1.00 1.00 H new ATOM 0 HD1 TRP A 95 -8.340 0.954 -14.834 1.00 1.00 H new ATOM 0 HE1 TRP A 95 -8.039 1.441 -12.322 1.00 1.00 H new ATOM 0 HE3 TRP A 95 -13.120 2.481 -13.711 1.00 1.00 H new ATOM 0 HZ2 TRP A 95 -9.665 2.258 -10.122 1.00 1.00 H new ATOM 0 HZ3 TRP A 95 -13.700 3.079 -11.379 1.00 1.00 H new ATOM 0 HH2 TRP A 95 -11.989 2.974 -9.590 1.00 1.00 H new ATOM 397 N LEU A 96 -11.817 4.668 -15.790 1.00 1.00 N ATOM 398 CA LEU A 96 -12.833 5.651 -15.389 1.00 1.00 C ATOM 399 C LEU A 96 -13.383 6.493 -16.562 1.00 1.00 C ATOM 400 O LEU A 96 -14.462 7.076 -16.452 1.00 1.00 O ATOM 401 CB LEU A 96 -12.253 6.572 -14.297 1.00 1.00 C ATOM 402 CG LEU A 96 -13.349 7.116 -13.365 1.00 1.00 C ATOM 403 CD1 LEU A 96 -13.710 6.076 -12.307 1.00 1.00 C ATOM 404 CD2 LEU A 96 -12.896 8.380 -12.642 1.00 1.00 C ATOM 0 H LEU A 96 -10.877 4.899 -15.470 1.00 1.00 H new ATOM 0 HA LEU A 96 -13.682 5.086 -15.003 1.00 1.00 H new ATOM 0 HB2 LEU A 96 -11.518 6.021 -13.710 1.00 1.00 H new ATOM 0 HB3 LEU A 96 -11.728 7.405 -14.765 1.00 1.00 H new ATOM 0 HG LEU A 96 -14.211 7.346 -13.991 1.00 1.00 H new ATOM 0 HD11 LEU A 96 -14.487 6.475 -11.655 1.00 1.00 H new ATOM 0 HD12 LEU A 96 -14.075 5.172 -12.795 1.00 1.00 H new ATOM 0 HD13 LEU A 96 -12.826 5.837 -11.715 1.00 1.00 H new ATOM 0 HD21 LEU A 96 -13.697 8.735 -11.993 1.00 1.00 H new ATOM 0 HD22 LEU A 96 -12.013 8.159 -12.042 1.00 1.00 H new ATOM 0 HD23 LEU A 96 -12.654 9.151 -13.374 1.00 1.00 H new ATOM 416 N GLY A 97 -12.638 6.574 -17.673 1.00 1.00 N ATOM 417 CA GLY A 97 -12.874 7.481 -18.807 1.00 1.00 C ATOM 418 C GLY A 97 -14.295 7.514 -19.383 1.00 1.00 C ATOM 419 O GLY A 97 -14.796 8.586 -19.732 1.00 1.00 O ATOM 0 H GLY A 97 -11.818 5.984 -17.813 1.00 1.00 H new ATOM 0 HA2 GLY A 97 -12.611 8.491 -18.494 1.00 1.00 H new ATOM 0 HA3 GLY A 97 -12.189 7.207 -19.609 1.00 1.00 H new ATOM 423 N ASN A 98 -14.934 6.349 -19.499 1.00 1.00 N ATOM 424 CA ASN A 98 -16.241 6.198 -20.149 1.00 1.00 C ATOM 425 C ASN A 98 -17.372 6.986 -19.449 1.00 1.00 C ATOM 426 O ASN A 98 -18.046 7.796 -20.088 1.00 1.00 O ATOM 427 CB ASN A 98 -16.574 4.695 -20.240 1.00 1.00 C ATOM 428 CG ASN A 98 -17.903 4.444 -20.939 1.00 1.00 C ATOM 429 OD1 ASN A 98 -18.148 4.905 -22.044 1.00 1.00 O ATOM 430 ND2 ASN A 98 -18.807 3.709 -20.326 1.00 1.00 N ATOM 0 H ASN A 98 -14.556 5.472 -19.141 1.00 1.00 H new ATOM 0 HA ASN A 98 -16.173 6.630 -21.147 1.00 1.00 H new ATOM 0 HB2 ASN A 98 -15.779 4.180 -20.779 1.00 1.00 H new ATOM 0 HB3 ASN A 98 -16.607 4.270 -19.237 1.00 1.00 H new ATOM 0 HD21 ASN A 98 -19.705 3.527 -20.773 1.00 1.00 H new ATOM 0 HD22 ASN A 98 -18.609 3.321 -19.404 1.00 1.00 H new ATOM 437 N ASP A 99 -17.582 6.746 -18.147 1.00 1.00 N ATOM 438 CA ASP A 99 -18.675 7.321 -17.345 1.00 1.00 C ATOM 439 C ASP A 99 -18.479 7.018 -15.838 1.00 1.00 C ATOM 440 O ASP A 99 -18.826 5.914 -15.409 1.00 1.00 O ATOM 441 CB ASP A 99 -20.032 6.754 -17.818 1.00 1.00 C ATOM 442 CG ASP A 99 -21.216 7.244 -16.961 1.00 1.00 C ATOM 443 OD1 ASP A 99 -21.145 8.360 -16.390 1.00 1.00 O ATOM 444 OD2 ASP A 99 -22.239 6.523 -16.884 1.00 1.00 O ATOM 0 H ASP A 99 -16.978 6.128 -17.605 1.00 1.00 H new ATOM 0 HA ASP A 99 -18.664 8.402 -17.483 1.00 1.00 H new ATOM 0 HB2 ASP A 99 -20.198 7.041 -18.856 1.00 1.00 H new ATOM 0 HB3 ASP A 99 -19.995 5.665 -17.790 1.00 1.00 H new ATOM 449 N PRO A 100 -17.944 7.950 -15.017 1.00 1.00 N ATOM 450 CA PRO A 100 -17.732 7.774 -13.572 1.00 1.00 C ATOM 451 C PRO A 100 -18.872 7.093 -12.795 1.00 1.00 C ATOM 452 O PRO A 100 -18.606 6.279 -11.911 1.00 1.00 O ATOM 453 CB PRO A 100 -17.417 9.169 -13.038 1.00 1.00 C ATOM 454 CG PRO A 100 -16.715 9.835 -14.221 1.00 1.00 C ATOM 455 CD PRO A 100 -17.437 9.250 -15.433 1.00 1.00 C ATOM 0 HA PRO A 100 -16.918 7.065 -13.419 1.00 1.00 H new ATOM 0 HB2 PRO A 100 -18.321 9.705 -12.750 1.00 1.00 H new ATOM 0 HB3 PRO A 100 -16.776 9.130 -12.157 1.00 1.00 H new ATOM 0 HG2 PRO A 100 -16.806 10.921 -14.184 1.00 1.00 H new ATOM 0 HG3 PRO A 100 -15.650 9.605 -14.238 1.00 1.00 H new ATOM 0 HD2 PRO A 100 -18.251 9.901 -15.753 1.00 1.00 H new ATOM 0 HD3 PRO A 100 -16.758 9.150 -16.280 1.00 1.00 H new ATOM 463 N ALA A 101 -20.135 7.363 -13.138 1.00 1.00 N ATOM 464 CA ALA A 101 -21.298 6.762 -12.485 1.00 1.00 C ATOM 465 C ALA A 101 -21.378 5.221 -12.589 1.00 1.00 C ATOM 466 O ALA A 101 -22.030 4.589 -11.752 1.00 1.00 O ATOM 467 CB ALA A 101 -22.567 7.425 -13.036 1.00 1.00 C ATOM 0 H ALA A 101 -20.380 8.013 -13.885 1.00 1.00 H new ATOM 0 HA ALA A 101 -21.195 6.950 -11.416 1.00 1.00 H new ATOM 0 HB1 ALA A 101 -23.443 6.987 -12.558 1.00 1.00 H new ATOM 0 HB2 ALA A 101 -22.538 8.495 -12.829 1.00 1.00 H new ATOM 0 HB3 ALA A 101 -22.623 7.265 -14.113 1.00 1.00 H new ATOM 473 N ALA A 102 -20.701 4.594 -13.560 1.00 1.00 N ATOM 474 CA ALA A 102 -20.653 3.138 -13.713 1.00 1.00 C ATOM 475 C ALA A 102 -19.883 2.413 -12.583 1.00 1.00 C ATOM 476 O ALA A 102 -20.132 1.233 -12.326 1.00 1.00 O ATOM 477 CB ALA A 102 -20.037 2.818 -15.079 1.00 1.00 C ATOM 0 H ALA A 102 -20.165 5.093 -14.270 1.00 1.00 H new ATOM 0 HA ALA A 102 -21.675 2.765 -13.646 1.00 1.00 H new ATOM 0 HB1 ALA A 102 -19.992 1.737 -15.214 1.00 1.00 H new ATOM 0 HB2 ALA A 102 -20.650 3.256 -15.866 1.00 1.00 H new ATOM 0 HB3 ALA A 102 -19.030 3.232 -15.130 1.00 1.00 H new ATOM 483 N PHE A 103 -18.956 3.110 -11.910 1.00 1.00 N ATOM 484 CA PHE A 103 -18.021 2.540 -10.923 1.00 1.00 C ATOM 485 C PHE A 103 -17.793 3.421 -9.673 1.00 1.00 C ATOM 486 O PHE A 103 -17.036 3.038 -8.779 1.00 1.00 O ATOM 487 CB PHE A 103 -16.698 2.133 -11.616 1.00 1.00 C ATOM 488 CG PHE A 103 -16.440 2.698 -13.001 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.363 4.089 -13.196 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.321 1.831 -14.105 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.193 4.603 -14.490 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.142 2.352 -15.399 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.082 3.739 -15.591 1.00 1.00 C ATOM 0 H PHE A 103 -18.831 4.114 -12.039 1.00 1.00 H new ATOM 0 HA PHE A 103 -18.496 1.644 -10.524 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.872 2.431 -10.970 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.673 1.045 -11.684 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.435 4.759 -12.352 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.367 0.762 -13.957 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.147 5.671 -14.640 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.051 1.685 -16.243 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.951 4.142 -16.584 1.00 1.00 H new ATOM 503 N LEU A 104 -18.450 4.583 -9.574 1.00 1.00 N ATOM 504 CA LEU A 104 -18.508 5.432 -8.375 1.00 1.00 C ATOM 505 C LEU A 104 -18.994 4.685 -7.115 1.00 1.00 C ATOM 506 O LEU A 104 -19.838 3.789 -7.181 1.00 1.00 O ATOM 507 CB LEU A 104 -19.415 6.648 -8.665 1.00 1.00 C ATOM 508 CG LEU A 104 -18.652 7.970 -8.856 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.602 9.063 -9.337 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.994 8.462 -7.563 1.00 1.00 C ATOM 0 H LEU A 104 -18.976 4.974 -10.356 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.491 5.755 -8.155 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.000 6.446 -9.562 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.122 6.764 -7.843 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.874 7.769 -9.593 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.050 9.993 -9.468 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.045 8.767 -10.288 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.391 9.210 -8.599 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.469 9.398 -7.755 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.759 8.624 -6.804 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.284 7.714 -7.209 1.00 1.00 H new ATOM 522 N ILE A 105 -18.502 5.133 -5.958 1.00 1.00 N ATOM 523 CA ILE A 105 -18.856 4.665 -4.614 1.00 1.00 C ATOM 524 C ILE A 105 -19.378 5.864 -3.809 1.00 1.00 C ATOM 525 O ILE A 105 -18.735 6.914 -3.754 1.00 1.00 O ATOM 526 CB ILE A 105 -17.641 4.009 -3.908 1.00 1.00 C ATOM 527 CG1 ILE A 105 -16.951 2.922 -4.766 1.00 1.00 C ATOM 528 CG2 ILE A 105 -18.121 3.402 -2.578 1.00 1.00 C ATOM 529 CD1 ILE A 105 -15.609 2.487 -4.166 1.00 1.00 C ATOM 0 H ILE A 105 -17.804 5.876 -5.931 1.00 1.00 H new ATOM 0 HA ILE A 105 -19.630 3.900 -4.685 1.00 1.00 H new ATOM 0 HB ILE A 105 -16.894 4.785 -3.741 1.00 1.00 H new ATOM 0 HG12 ILE A 105 -17.608 2.056 -4.852 1.00 1.00 H new ATOM 0 HG13 ILE A 105 -16.791 3.303 -5.775 1.00 1.00 H new ATOM 0 HG21 ILE A 105 -17.279 2.935 -2.066 1.00 1.00 H new ATOM 0 HG22 ILE A 105 -18.538 4.188 -1.949 1.00 1.00 H new ATOM 0 HG23 ILE A 105 -18.887 2.652 -2.776 1.00 1.00 H new ATOM 0 HD11 ILE A 105 -15.158 1.723 -4.799 1.00 1.00 H new ATOM 0 HD12 ILE A 105 -14.942 3.347 -4.104 1.00 1.00 H new ATOM 0 HD13 ILE A 105 -15.771 2.081 -3.167 1.00 1.00 H new ATOM 541 N GLN A 106 -20.534 5.694 -3.162 1.00 1.00 N ATOM 542 CA GLN A 106 -21.169 6.691 -2.283 1.00 1.00 C ATOM 543 C GLN A 106 -21.675 6.043 -0.970 1.00 1.00 C ATOM 544 O GLN A 106 -22.054 4.868 -0.980 1.00 1.00 O ATOM 545 CB GLN A 106 -22.327 7.377 -3.034 1.00 1.00 C ATOM 546 CG GLN A 106 -21.855 8.223 -4.230 1.00 1.00 C ATOM 547 CD GLN A 106 -23.011 8.960 -4.908 1.00 1.00 C ATOM 548 OE1 GLN A 106 -23.965 8.370 -5.400 1.00 1.00 O ATOM 549 NE2 GLN A 106 -22.983 10.277 -4.971 1.00 1.00 N ATOM 0 H GLN A 106 -21.075 4.832 -3.235 1.00 1.00 H new ATOM 0 HA GLN A 106 -20.424 7.439 -2.011 1.00 1.00 H new ATOM 0 HB2 GLN A 106 -23.024 6.617 -3.387 1.00 1.00 H new ATOM 0 HB3 GLN A 106 -22.875 8.014 -2.340 1.00 1.00 H new ATOM 0 HG2 GLN A 106 -21.114 8.947 -3.891 1.00 1.00 H new ATOM 0 HG3 GLN A 106 -21.361 7.578 -4.957 1.00 1.00 H new ATOM 0 HE21 GLN A 106 -22.199 10.790 -4.568 1.00 1.00 H new ATOM 0 HE22 GLN A 106 -23.745 10.782 -5.422 1.00 1.00 H new ATOM 558 N PRO A 107 -21.701 6.784 0.161 1.00 1.00 N ATOM 559 CA PRO A 107 -22.019 6.225 1.484 1.00 1.00 C ATOM 560 C PRO A 107 -23.524 6.053 1.779 1.00 1.00 C ATOM 561 O PRO A 107 -23.881 5.476 2.808 1.00 1.00 O ATOM 562 CB PRO A 107 -21.372 7.198 2.474 1.00 1.00 C ATOM 563 CG PRO A 107 -21.486 8.542 1.759 1.00 1.00 C ATOM 564 CD PRO A 107 -21.239 8.162 0.301 1.00 1.00 C ATOM 0 HA PRO A 107 -21.639 5.206 1.554 1.00 1.00 H new ATOM 0 HB2 PRO A 107 -21.893 7.205 3.432 1.00 1.00 H new ATOM 0 HB3 PRO A 107 -20.334 6.936 2.677 1.00 1.00 H new ATOM 0 HG2 PRO A 107 -22.468 8.995 1.900 1.00 1.00 H new ATOM 0 HG3 PRO A 107 -20.749 9.259 2.122 1.00 1.00 H new ATOM 0 HD2 PRO A 107 -21.781 8.826 -0.373 1.00 1.00 H new ATOM 0 HD3 PRO A 107 -20.182 8.247 0.049 1.00 1.00 H new ATOM 572 N ASP A 108 -24.403 6.548 0.896 1.00 1.00 N ATOM 573 CA ASP A 108 -25.867 6.648 1.087 1.00 1.00 C ATOM 574 C ASP A 108 -26.285 7.252 2.455 1.00 1.00 C ATOM 575 O ASP A 108 -27.293 6.869 3.062 1.00 1.00 O ATOM 576 CB ASP A 108 -26.508 5.284 0.771 1.00 1.00 C ATOM 577 CG ASP A 108 -28.043 5.349 0.628 1.00 1.00 C ATOM 578 OD1 ASP A 108 -28.558 6.277 -0.043 1.00 1.00 O ATOM 579 OD2 ASP A 108 -28.743 4.438 1.134 1.00 1.00 O ATOM 0 H ASP A 108 -24.106 6.906 -0.012 1.00 1.00 H new ATOM 0 HA ASP A 108 -26.260 7.378 0.380 1.00 1.00 H new ATOM 0 HB2 ASP A 108 -26.080 4.895 -0.153 1.00 1.00 H new ATOM 0 HB3 ASP A 108 -26.253 4.579 1.562 1.00 1.00 H new ATOM 584 N LEU A 109 -25.483 8.206 2.950 1.00 1.00 N ATOM 585 CA LEU A 109 -25.615 8.874 4.250 1.00 1.00 C ATOM 586 C LEU A 109 -25.156 10.348 4.127 1.00 1.00 C ATOM 587 O LEU A 109 -24.140 10.596 3.468 1.00 1.00 O ATOM 588 CB LEU A 109 -24.732 8.098 5.255 1.00 1.00 C ATOM 589 CG LEU A 109 -24.928 8.477 6.733 1.00 1.00 C ATOM 590 CD1 LEU A 109 -26.229 7.895 7.299 1.00 1.00 C ATOM 591 CD2 LEU A 109 -23.777 7.922 7.570 1.00 1.00 C ATOM 0 H LEU A 109 -24.680 8.550 2.423 1.00 1.00 H new ATOM 0 HA LEU A 109 -26.650 8.880 4.591 1.00 1.00 H new ATOM 0 HB2 LEU A 109 -24.931 7.032 5.141 1.00 1.00 H new ATOM 0 HB3 LEU A 109 -23.686 8.257 4.992 1.00 1.00 H new ATOM 0 HG LEU A 109 -24.964 9.565 6.781 1.00 1.00 H new ATOM 0 HD11 LEU A 109 -26.332 8.184 8.345 1.00 1.00 H new ATOM 0 HD12 LEU A 109 -27.077 8.279 6.731 1.00 1.00 H new ATOM 0 HD13 LEU A 109 -26.204 6.808 7.224 1.00 1.00 H new ATOM 0 HD21 LEU A 109 -23.923 8.194 8.615 1.00 1.00 H new ATOM 0 HD22 LEU A 109 -23.751 6.836 7.478 1.00 1.00 H new ATOM 0 HD23 LEU A 109 -22.835 8.339 7.215 1.00 1.00 H new ATOM 603 N PRO A 110 -25.845 11.334 4.742 1.00 1.00 N ATOM 604 CA PRO A 110 -25.414 12.734 4.710 1.00 1.00 C ATOM 605 C PRO A 110 -24.091 12.944 5.474 1.00 1.00 C ATOM 606 O PRO A 110 -23.874 12.377 6.549 1.00 1.00 O ATOM 607 CB PRO A 110 -26.571 13.538 5.314 1.00 1.00 C ATOM 608 CG PRO A 110 -27.276 12.532 6.224 1.00 1.00 C ATOM 609 CD PRO A 110 -27.083 11.202 5.496 1.00 1.00 C ATOM 0 HA PRO A 110 -25.201 13.063 3.693 1.00 1.00 H new ATOM 0 HB2 PRO A 110 -26.210 14.400 5.875 1.00 1.00 H new ATOM 0 HB3 PRO A 110 -27.241 13.917 4.542 1.00 1.00 H new ATOM 0 HG2 PRO A 110 -26.834 12.513 7.220 1.00 1.00 H new ATOM 0 HG3 PRO A 110 -28.332 12.773 6.348 1.00 1.00 H new ATOM 0 HD2 PRO A 110 -27.023 10.375 6.203 1.00 1.00 H new ATOM 0 HD3 PRO A 110 -27.923 10.994 4.833 1.00 1.00 H new ATOM 617 N ALA A 111 -23.207 13.772 4.912 1.00 1.00 N ATOM 618 CA ALA A 111 -21.853 14.028 5.410 1.00 1.00 C ATOM 619 C ALA A 111 -21.339 15.427 5.002 1.00 1.00 C ATOM 620 O ALA A 111 -21.915 16.089 4.133 1.00 1.00 O ATOM 621 CB ALA A 111 -20.943 12.925 4.845 1.00 1.00 C ATOM 0 H ALA A 111 -23.422 14.302 4.067 1.00 1.00 H new ATOM 0 HA ALA A 111 -21.853 14.013 6.500 1.00 1.00 H new ATOM 0 HB1 ALA A 111 -19.922 13.081 5.194 1.00 1.00 H new ATOM 0 HB2 ALA A 111 -21.298 11.952 5.184 1.00 1.00 H new ATOM 0 HB3 ALA A 111 -20.963 12.959 3.756 1.00 1.00 H new ATOM 627 N ILE A 112 -20.210 15.856 5.580 1.00 1.00 N ATOM 628 CA ILE A 112 -19.543 17.147 5.314 1.00 1.00 C ATOM 629 C ILE A 112 -18.619 17.035 4.083 1.00 1.00 C ATOM 630 O ILE A 112 -17.406 17.243 4.112 1.00 1.00 O ATOM 631 CB ILE A 112 -18.956 17.714 6.633 1.00 1.00 C ATOM 632 CG1 ILE A 112 -18.807 19.251 6.667 1.00 1.00 C ATOM 633 CG2 ILE A 112 -17.688 17.020 7.157 1.00 1.00 C ATOM 634 CD1 ILE A 112 -17.861 19.897 5.648 1.00 1.00 C ATOM 0 H ILE A 112 -19.713 15.296 6.273 1.00 1.00 H new ATOM 0 HA ILE A 112 -20.244 17.922 5.004 1.00 1.00 H new ATOM 0 HB ILE A 112 -19.744 17.455 7.341 1.00 1.00 H new ATOM 0 HG12 ILE A 112 -19.796 19.687 6.530 1.00 1.00 H new ATOM 0 HG13 ILE A 112 -18.470 19.533 7.664 1.00 1.00 H new ATOM 0 HG21 ILE A 112 -17.367 17.499 8.082 1.00 1.00 H new ATOM 0 HG22 ILE A 112 -17.901 15.968 7.348 1.00 1.00 H new ATOM 0 HG23 ILE A 112 -16.895 17.101 6.413 1.00 1.00 H new ATOM 0 HD11 ILE A 112 -17.857 20.978 5.790 1.00 1.00 H new ATOM 0 HD12 ILE A 112 -16.853 19.508 5.790 1.00 1.00 H new ATOM 0 HD13 ILE A 112 -18.200 19.665 4.638 1.00 1.00 H new ATOM 646 N LEU A 113 -19.253 16.638 2.980 1.00 1.00 N ATOM 647 CA LEU A 113 -18.646 16.320 1.675 1.00 1.00 C ATOM 648 C LEU A 113 -19.305 17.082 0.498 1.00 1.00 C ATOM 649 O LEU A 113 -18.967 16.843 -0.665 1.00 1.00 O ATOM 650 CB LEU A 113 -18.704 14.792 1.453 1.00 1.00 C ATOM 651 CG LEU A 113 -17.925 13.934 2.471 1.00 1.00 C ATOM 652 CD1 LEU A 113 -18.153 12.451 2.167 1.00 1.00 C ATOM 653 CD2 LEU A 113 -16.417 14.192 2.433 1.00 1.00 C ATOM 0 H LEU A 113 -20.266 16.521 2.966 1.00 1.00 H new ATOM 0 HA LEU A 113 -17.609 16.654 1.696 1.00 1.00 H new ATOM 0 HB2 LEU A 113 -19.749 14.481 1.469 1.00 1.00 H new ATOM 0 HB3 LEU A 113 -18.322 14.574 0.456 1.00 1.00 H new ATOM 0 HG LEU A 113 -18.296 14.207 3.459 1.00 1.00 H new ATOM 0 HD11 LEU A 113 -17.603 11.844 2.886 1.00 1.00 H new ATOM 0 HD12 LEU A 113 -19.217 12.224 2.239 1.00 1.00 H new ATOM 0 HD13 LEU A 113 -17.802 12.228 1.160 1.00 1.00 H new ATOM 0 HD21 LEU A 113 -15.921 13.561 3.170 1.00 1.00 H new ATOM 0 HD22 LEU A 113 -16.033 13.960 1.440 1.00 1.00 H new ATOM 0 HD23 LEU A 113 -16.221 15.240 2.662 1.00 1.00 H new ATOM 665 N GLU A 114 -20.231 18.006 0.787 1.00 1.00 N ATOM 666 CA GLU A 114 -20.980 18.837 -0.179 1.00 1.00 C ATOM 667 C GLU A 114 -21.258 20.252 0.369 1.00 1.00 C ATOM 668 O GLU A 114 -21.789 20.379 1.499 1.00 1.00 O ATOM 669 CB GLU A 114 -22.269 18.110 -0.591 1.00 1.00 C ATOM 670 CG GLU A 114 -23.099 18.883 -1.629 1.00 1.00 C ATOM 671 CD GLU A 114 -24.328 18.066 -2.086 1.00 1.00 C ATOM 672 OE1 GLU A 114 -25.411 18.168 -1.453 1.00 1.00 O ATOM 673 OE2 GLU A 114 -24.237 17.319 -3.095 1.00 1.00 O ATOM 0 H GLU A 114 -20.496 18.209 1.751 1.00 1.00 H new ATOM 0 HA GLU A 114 -20.365 18.979 -1.068 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -22.012 17.132 -0.997 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -22.879 17.937 0.295 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -23.428 19.831 -1.202 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -22.476 19.121 -2.492 1.00 1.00 H new TER 680 GLU A 114