USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 63 THR OG1 : rot 38:sc= 0.773 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 30:sc= -0.0493 USER MOD Single : A 81 GLN : amide:sc= -7.9! C(o=-7.9!,f=-6.7!) USER MOD Single : A 82 LYS NZ :NH3+ -131:sc= 0.11 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ -152:sc= -0.108 (180deg=-0.718) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.884 -3.878 1.115 1.00 0.00 N ATOM 43 CA THR A 63 -5.303 -5.252 1.081 1.00 0.00 C ATOM 44 C THR A 63 -3.796 -5.155 0.842 1.00 0.00 C ATOM 45 O THR A 63 -3.349 -4.652 -0.170 1.00 0.00 O ATOM 46 CB THR A 63 -5.950 -6.054 -0.051 1.00 0.00 C ATOM 47 OG1 THR A 63 -5.685 -5.417 -1.292 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.460 -6.128 0.176 1.00 0.00 C ATOM 0 HA THR A 63 -5.492 -5.753 2.031 1.00 0.00 H new ATOM 0 HB THR A 63 -5.537 -7.063 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 63 -4.773 -5.058 -1.287 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.922 -6.699 -0.630 1.00 0.00 H new ATOM 0 HG22 THR A 63 -7.661 -6.617 1.129 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.876 -5.120 0.191 1.00 0.00 H new ATOM 56 N PHE A 64 -3.006 -5.633 1.768 1.00 0.00 N ATOM 57 CA PHE A 64 -1.526 -5.568 1.599 1.00 0.00 C ATOM 58 C PHE A 64 -1.007 -6.918 1.075 1.00 0.00 C ATOM 59 O PHE A 64 -1.334 -7.953 1.621 1.00 0.00 O ATOM 60 CB PHE A 64 -0.866 -5.315 2.958 1.00 0.00 C ATOM 61 CG PHE A 64 -1.303 -3.988 3.526 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.889 -2.796 2.922 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.106 -3.951 4.671 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.279 -1.566 3.463 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.498 -2.720 5.212 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.083 -1.528 4.609 1.00 0.00 C ATOM 0 H PHE A 64 -3.324 -6.066 2.635 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.288 -4.767 0.899 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.128 -6.116 3.649 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.218 -5.330 2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.269 -2.825 2.038 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.424 -4.872 5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -0.960 -0.646 2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.120 -2.691 6.094 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.383 -0.578 5.027 1.00 0.00 H new ATOM 76 N PRO A 65 -0.180 -6.922 0.055 1.00 0.00 N ATOM 77 CA PRO A 65 0.400 -8.185 -0.482 1.00 0.00 C ATOM 78 C PRO A 65 0.941 -9.092 0.629 1.00 0.00 C ATOM 79 O PRO A 65 1.311 -8.637 1.693 1.00 0.00 O ATOM 80 CB PRO A 65 1.561 -7.706 -1.351 1.00 0.00 C ATOM 81 CG PRO A 65 1.202 -6.325 -1.781 1.00 0.00 C ATOM 82 CD PRO A 65 0.281 -5.745 -0.706 1.00 0.00 C ATOM 0 HA PRO A 65 -0.347 -8.773 -1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.496 -7.711 -0.791 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.701 -8.360 -2.212 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.096 -5.712 -1.894 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.702 -6.341 -2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.812 -5.041 -0.066 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.556 -5.205 -1.149 1.00 0.00 H new ATOM 90 N SER A 66 0.990 -10.369 0.381 1.00 0.00 N ATOM 91 CA SER A 66 1.507 -11.322 1.406 1.00 0.00 C ATOM 92 C SER A 66 2.967 -10.999 1.748 1.00 0.00 C ATOM 93 O SER A 66 3.568 -11.657 2.573 1.00 0.00 O ATOM 94 CB SER A 66 1.425 -12.745 0.855 1.00 0.00 C ATOM 95 OG SER A 66 2.669 -13.092 0.260 1.00 0.00 O ATOM 0 H SER A 66 0.692 -10.799 -0.494 1.00 0.00 H new ATOM 0 HA SER A 66 0.903 -11.232 2.309 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.185 -13.444 1.656 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.624 -12.816 0.119 1.00 0.00 H new ATOM 0 HG SER A 66 2.620 -14.005 -0.093 1.00 0.00 H new ATOM 101 N ASP A 67 3.548 -10.009 1.116 1.00 0.00 N ATOM 102 CA ASP A 67 4.977 -9.677 1.410 1.00 0.00 C ATOM 103 C ASP A 67 5.133 -8.201 1.803 1.00 0.00 C ATOM 104 O ASP A 67 6.232 -7.684 1.836 1.00 0.00 O ATOM 105 CB ASP A 67 5.825 -9.956 0.167 1.00 0.00 C ATOM 106 CG ASP A 67 6.349 -11.393 0.216 1.00 0.00 C ATOM 107 OD1 ASP A 67 5.546 -12.290 0.411 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.546 -11.571 0.057 1.00 0.00 O ATOM 0 H ASP A 67 3.099 -9.420 0.414 1.00 0.00 H new ATOM 0 HA ASP A 67 5.309 -10.295 2.245 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.229 -9.806 -0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.659 -9.256 0.118 1.00 0.00 H new ATOM 113 N ILE A 68 4.056 -7.515 2.095 1.00 0.00 N ATOM 114 CA ILE A 68 4.173 -6.071 2.479 1.00 0.00 C ATOM 115 C ILE A 68 3.741 -5.851 3.930 1.00 0.00 C ATOM 116 O ILE A 68 2.661 -6.228 4.342 1.00 0.00 O ATOM 117 CB ILE A 68 3.286 -5.219 1.568 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.915 -5.097 0.169 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.108 -3.825 2.176 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.310 -4.461 0.248 1.00 0.00 C ATOM 0 H ILE A 68 3.106 -7.887 2.085 1.00 0.00 H new ATOM 0 HA ILE A 68 5.218 -5.779 2.371 1.00 0.00 H new ATOM 0 HB ILE A 68 2.313 -5.702 1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.986 -6.083 -0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.272 -4.494 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.476 -3.222 1.524 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.639 -3.913 3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.082 -3.347 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.733 -4.386 -0.754 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.232 -3.465 0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.957 -5.080 0.870 1.00 0.00 H new ATOM 132 N ASP A 69 4.589 -5.222 4.694 1.00 0.00 N ATOM 133 CA ASP A 69 4.259 -4.940 6.119 1.00 0.00 C ATOM 134 C ASP A 69 3.508 -3.597 6.195 1.00 0.00 C ATOM 135 O ASP A 69 3.855 -2.658 5.506 1.00 0.00 O ATOM 136 CB ASP A 69 5.555 -4.860 6.929 1.00 0.00 C ATOM 137 CG ASP A 69 5.234 -4.547 8.391 1.00 0.00 C ATOM 138 OD1 ASP A 69 5.009 -3.386 8.693 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.216 -5.474 9.184 1.00 0.00 O ATOM 0 H ASP A 69 5.504 -4.888 4.390 1.00 0.00 H new ATOM 0 HA ASP A 69 3.632 -5.733 6.527 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.096 -5.803 6.860 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.205 -4.088 6.517 1.00 0.00 H new ATOM 144 N PRO A 70 2.475 -3.500 7.005 1.00 0.00 N ATOM 145 CA PRO A 70 1.672 -2.243 7.132 1.00 0.00 C ATOM 146 C PRO A 70 2.459 -1.078 7.746 1.00 0.00 C ATOM 147 O PRO A 70 2.318 0.057 7.334 1.00 0.00 O ATOM 148 CB PRO A 70 0.506 -2.632 8.045 1.00 0.00 C ATOM 149 CG PRO A 70 0.962 -3.842 8.789 1.00 0.00 C ATOM 150 CD PRO A 70 1.957 -4.565 7.884 1.00 0.00 C ATOM 0 HA PRO A 70 1.362 -1.883 6.151 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.258 -1.821 8.730 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.392 -2.845 7.465 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.430 -3.562 9.733 1.00 0.00 H new ATOM 0 HG3 PRO A 70 0.118 -4.488 9.031 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.756 -5.031 8.461 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.474 -5.356 7.311 1.00 0.00 H new ATOM 158 N GLN A 71 3.287 -1.338 8.720 1.00 0.00 N ATOM 159 CA GLN A 71 4.069 -0.228 9.340 1.00 0.00 C ATOM 160 C GLN A 71 5.207 0.187 8.406 1.00 0.00 C ATOM 161 O GLN A 71 5.629 1.327 8.405 1.00 0.00 O ATOM 162 CB GLN A 71 4.639 -0.680 10.687 1.00 0.00 C ATOM 163 CG GLN A 71 3.491 -0.997 11.648 1.00 0.00 C ATOM 164 CD GLN A 71 3.513 -0.008 12.814 1.00 0.00 C ATOM 165 OE1 GLN A 71 3.859 -0.366 13.922 1.00 0.00 O ATOM 166 NE2 GLN A 71 3.156 1.230 12.611 1.00 0.00 N ATOM 0 H GLN A 71 3.456 -2.264 9.112 1.00 0.00 H new ATOM 0 HA GLN A 71 3.410 0.625 9.502 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.267 -1.561 10.551 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.273 0.102 11.106 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.537 -0.937 11.124 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.586 -2.017 12.021 1.00 0.00 H new ATOM 0 HE21 GLN A 71 2.865 1.531 11.681 1.00 0.00 H new ATOM 0 HE22 GLN A 71 3.167 1.897 13.382 1.00 0.00 H new ATOM 175 N VAL A 72 5.702 -0.707 7.600 1.00 0.00 N ATOM 176 CA VAL A 72 6.800 -0.325 6.669 1.00 0.00 C ATOM 177 C VAL A 72 6.199 0.331 5.427 1.00 0.00 C ATOM 178 O VAL A 72 6.862 1.059 4.717 1.00 0.00 O ATOM 179 CB VAL A 72 7.589 -1.567 6.250 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.842 -1.148 5.471 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.000 -2.354 7.496 1.00 0.00 C ATOM 0 H VAL A 72 5.398 -1.679 7.544 1.00 0.00 H new ATOM 0 HA VAL A 72 7.470 0.372 7.172 1.00 0.00 H new ATOM 0 HB VAL A 72 6.964 -2.193 5.613 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.400 -2.036 5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.548 -0.591 4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.469 -0.519 6.102 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.562 -3.239 7.198 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.622 -1.726 8.134 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.109 -2.658 8.045 1.00 0.00 H new ATOM 191 N PHE A 73 4.951 0.065 5.154 1.00 0.00 N ATOM 192 CA PHE A 73 4.295 0.651 3.951 1.00 0.00 C ATOM 193 C PHE A 73 3.871 2.099 4.223 1.00 0.00 C ATOM 194 O PHE A 73 4.252 3.012 3.517 1.00 0.00 O ATOM 195 CB PHE A 73 3.056 -0.187 3.627 1.00 0.00 C ATOM 196 CG PHE A 73 2.497 0.209 2.285 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.243 -0.012 1.123 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.224 0.788 2.202 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.718 0.349 -0.122 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.700 1.147 0.956 1.00 0.00 C ATOM 201 CZ PHE A 73 1.448 0.928 -0.206 1.00 0.00 C ATOM 0 H PHE A 73 4.353 -0.539 5.718 1.00 0.00 H new ATOM 0 HA PHE A 73 4.994 0.647 3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.315 -1.246 3.623 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.300 -0.046 4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.223 -0.461 1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.648 0.957 3.100 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.294 0.180 -1.020 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.281 1.593 0.891 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.044 1.206 -1.168 1.00 0.00 H new ATOM 211 N TYR A 74 3.071 2.315 5.230 1.00 0.00 N ATOM 212 CA TYR A 74 2.617 3.705 5.524 1.00 0.00 C ATOM 213 C TYR A 74 3.835 4.597 5.774 1.00 0.00 C ATOM 214 O TYR A 74 3.753 5.807 5.700 1.00 0.00 O ATOM 215 CB TYR A 74 1.704 3.709 6.751 1.00 0.00 C ATOM 216 CG TYR A 74 0.362 3.126 6.379 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.441 3.768 5.428 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.079 1.943 6.984 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.685 3.225 5.084 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.321 1.401 6.639 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.125 2.041 5.689 1.00 0.00 C ATOM 222 OH TYR A 74 -3.351 1.506 5.349 1.00 0.00 O ATOM 0 H TYR A 74 2.714 1.596 5.859 1.00 0.00 H new ATOM 0 HA TYR A 74 2.058 4.090 4.671 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.155 3.128 7.555 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.581 4.726 7.123 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -0.101 4.680 4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.540 1.449 7.718 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.306 3.720 4.352 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.660 0.488 7.106 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.562 1.736 4.420 1.00 0.00 H new ATOM 232 N GLU A 75 4.967 4.014 6.057 1.00 0.00 N ATOM 233 CA GLU A 75 6.189 4.831 6.297 1.00 0.00 C ATOM 234 C GLU A 75 6.798 5.241 4.952 1.00 0.00 C ATOM 235 O GLU A 75 7.784 5.948 4.898 1.00 0.00 O ATOM 236 CB GLU A 75 7.207 3.998 7.081 1.00 0.00 C ATOM 237 CG GLU A 75 6.854 4.026 8.570 1.00 0.00 C ATOM 238 CD GLU A 75 7.365 5.327 9.192 1.00 0.00 C ATOM 239 OE1 GLU A 75 8.533 5.628 9.013 1.00 0.00 O ATOM 240 OE2 GLU A 75 6.578 6.002 9.836 1.00 0.00 O ATOM 0 H GLU A 75 5.098 3.005 6.132 1.00 0.00 H new ATOM 0 HA GLU A 75 5.928 5.723 6.867 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.209 2.971 6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.211 4.393 6.927 1.00 0.00 H new ATOM 0 HG2 GLU A 75 5.775 3.948 8.700 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.299 3.169 9.076 1.00 0.00 H new ATOM 247 N LEU A 76 6.223 4.797 3.866 1.00 0.00 N ATOM 248 CA LEU A 76 6.778 5.161 2.529 1.00 0.00 C ATOM 249 C LEU A 76 6.130 6.462 2.032 1.00 0.00 C ATOM 250 O LEU A 76 5.012 6.773 2.392 1.00 0.00 O ATOM 251 CB LEU A 76 6.478 4.038 1.532 1.00 0.00 C ATOM 252 CG LEU A 76 7.214 2.766 1.955 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.860 1.629 0.995 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.725 3.011 1.916 1.00 0.00 C ATOM 0 H LEU A 76 5.396 4.200 3.846 1.00 0.00 H new ATOM 0 HA LEU A 76 7.855 5.303 2.615 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.405 3.852 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.790 4.334 0.530 1.00 0.00 H new ATOM 0 HG LEU A 76 6.915 2.495 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.384 0.722 1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.785 1.452 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.158 1.901 -0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.249 2.104 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 76 9.024 3.283 0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.980 3.821 2.599 1.00 0.00 H new ATOM 266 N PRO A 77 6.814 7.217 1.195 1.00 0.00 N ATOM 267 CA PRO A 77 6.260 8.488 0.644 1.00 0.00 C ATOM 268 C PRO A 77 4.889 8.279 -0.007 1.00 0.00 C ATOM 269 O PRO A 77 4.535 7.182 -0.391 1.00 0.00 O ATOM 270 CB PRO A 77 7.275 8.929 -0.413 1.00 0.00 C ATOM 271 CG PRO A 77 8.541 8.194 -0.119 1.00 0.00 C ATOM 272 CD PRO A 77 8.177 6.952 0.696 1.00 0.00 C ATOM 0 HA PRO A 77 6.113 9.227 1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.916 8.697 -1.416 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.434 10.007 -0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 77 9.043 7.911 -1.044 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.231 8.828 0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.206 6.053 0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.877 6.799 1.518 1.00 0.00 H new ATOM 280 N GLU A 78 4.116 9.322 -0.133 1.00 0.00 N ATOM 281 CA GLU A 78 2.769 9.187 -0.756 1.00 0.00 C ATOM 282 C GLU A 78 2.906 8.743 -2.215 1.00 0.00 C ATOM 283 O GLU A 78 2.253 7.816 -2.651 1.00 0.00 O ATOM 284 CB GLU A 78 2.043 10.535 -0.703 1.00 0.00 C ATOM 285 CG GLU A 78 2.040 11.063 0.734 1.00 0.00 C ATOM 286 CD GLU A 78 1.014 10.288 1.562 1.00 0.00 C ATOM 287 OE1 GLU A 78 -0.169 10.474 1.328 1.00 0.00 O ATOM 288 OE2 GLU A 78 1.428 9.522 2.416 1.00 0.00 O ATOM 0 H GLU A 78 4.360 10.265 0.170 1.00 0.00 H new ATOM 0 HA GLU A 78 2.198 8.439 -0.206 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.535 11.250 -1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.020 10.422 -1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.032 10.957 1.173 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.800 12.126 0.741 1.00 0.00 H new ATOM 295 N ALA A 79 3.737 9.399 -2.980 1.00 0.00 N ATOM 296 CA ALA A 79 3.889 9.006 -4.411 1.00 0.00 C ATOM 297 C ALA A 79 4.172 7.503 -4.505 1.00 0.00 C ATOM 298 O ALA A 79 3.738 6.837 -5.427 1.00 0.00 O ATOM 299 CB ALA A 79 5.041 9.795 -5.039 1.00 0.00 C ATOM 0 H ALA A 79 4.314 10.185 -2.679 1.00 0.00 H new ATOM 0 HA ALA A 79 2.968 9.229 -4.949 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.152 9.507 -6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.828 10.862 -4.977 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.965 9.578 -4.503 1.00 0.00 H new ATOM 305 N VAL A 80 4.877 6.958 -3.552 1.00 0.00 N ATOM 306 CA VAL A 80 5.167 5.495 -3.578 1.00 0.00 C ATOM 307 C VAL A 80 3.932 4.737 -3.095 1.00 0.00 C ATOM 308 O VAL A 80 3.618 3.662 -3.568 1.00 0.00 O ATOM 309 CB VAL A 80 6.349 5.190 -2.654 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.632 3.686 -2.667 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.586 5.944 -3.145 1.00 0.00 C ATOM 0 H VAL A 80 5.266 7.463 -2.755 1.00 0.00 H new ATOM 0 HA VAL A 80 5.417 5.186 -4.593 1.00 0.00 H new ATOM 0 HB VAL A 80 6.108 5.506 -1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.474 3.468 -2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.751 3.147 -2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.874 3.370 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.428 5.728 -2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.826 5.627 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.386 7.015 -3.138 1.00 0.00 H new ATOM 321 N GLN A 81 3.227 5.301 -2.156 1.00 0.00 N ATOM 322 CA GLN A 81 2.003 4.640 -1.627 1.00 0.00 C ATOM 323 C GLN A 81 0.951 4.546 -2.738 1.00 0.00 C ATOM 324 O GLN A 81 0.379 3.502 -2.979 1.00 0.00 O ATOM 325 CB GLN A 81 1.448 5.476 -0.471 1.00 0.00 C ATOM 326 CG GLN A 81 0.383 4.673 0.283 1.00 0.00 C ATOM 327 CD GLN A 81 0.852 4.400 1.716 1.00 0.00 C ATOM 328 OE1 GLN A 81 0.620 3.334 2.250 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.504 5.322 2.369 1.00 0.00 N ATOM 0 H GLN A 81 3.449 6.200 -1.728 1.00 0.00 H new ATOM 0 HA GLN A 81 2.247 3.637 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.254 5.756 0.207 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.017 6.401 -0.853 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.557 5.224 0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.193 3.731 -0.232 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.701 6.219 1.925 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.817 5.146 3.324 1.00 0.00 H new ATOM 338 N LYS A 82 0.684 5.636 -3.405 1.00 0.00 N ATOM 339 CA LYS A 82 -0.340 5.626 -4.490 1.00 0.00 C ATOM 340 C LYS A 82 0.086 4.690 -5.623 1.00 0.00 C ATOM 341 O LYS A 82 -0.679 3.861 -6.073 1.00 0.00 O ATOM 342 CB LYS A 82 -0.486 7.044 -5.056 1.00 0.00 C ATOM 343 CG LYS A 82 -1.524 7.828 -4.248 1.00 0.00 C ATOM 344 CD LYS A 82 -0.976 8.115 -2.850 1.00 0.00 C ATOM 345 CE LYS A 82 -1.811 9.214 -2.191 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.003 8.895 -0.749 1.00 0.00 N ATOM 0 H LYS A 82 1.133 6.538 -3.245 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.286 5.278 -4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.475 7.558 -5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.788 6.997 -6.102 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.763 8.763 -4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.450 7.258 -4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.004 7.209 -2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 82 0.067 8.424 -2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.313 10.178 -2.298 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.778 9.298 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -3.009 8.988 -0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -1.691 7.920 -0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.443 9.553 -0.170 1.00 0.00 H new ATOM 360 N GLU A 83 1.292 4.826 -6.103 1.00 0.00 N ATOM 361 CA GLU A 83 1.741 3.952 -7.224 1.00 0.00 C ATOM 362 C GLU A 83 1.668 2.480 -6.809 1.00 0.00 C ATOM 363 O GLU A 83 1.272 1.629 -7.583 1.00 0.00 O ATOM 364 CB GLU A 83 3.179 4.306 -7.605 1.00 0.00 C ATOM 365 CG GLU A 83 3.233 5.754 -8.094 1.00 0.00 C ATOM 366 CD GLU A 83 3.423 5.774 -9.612 1.00 0.00 C ATOM 367 OE1 GLU A 83 2.539 5.298 -10.306 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.449 6.263 -10.054 1.00 0.00 O ATOM 0 H GLU A 83 1.982 5.500 -5.770 1.00 0.00 H new ATOM 0 HA GLU A 83 1.086 4.111 -8.081 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.837 4.176 -6.746 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.536 3.634 -8.385 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.314 6.274 -7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.052 6.283 -7.607 1.00 0.00 H new ATOM 375 N LEU A 84 2.037 2.165 -5.600 1.00 0.00 N ATOM 376 CA LEU A 84 1.976 0.741 -5.173 1.00 0.00 C ATOM 377 C LEU A 84 0.517 0.347 -4.944 1.00 0.00 C ATOM 378 O LEU A 84 0.116 -0.765 -5.227 1.00 0.00 O ATOM 379 CB LEU A 84 2.796 0.544 -3.896 1.00 0.00 C ATOM 380 CG LEU A 84 4.277 0.790 -4.205 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.100 0.685 -2.919 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.773 -0.258 -5.204 1.00 0.00 C ATOM 0 H LEU A 84 2.374 2.823 -4.897 1.00 0.00 H new ATOM 0 HA LEU A 84 2.397 0.104 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.455 1.230 -3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.655 -0.466 -3.511 1.00 0.00 H new ATOM 0 HG LEU A 84 4.391 1.787 -4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.152 0.861 -3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.753 1.430 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.982 -0.311 -2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.826 -0.082 -5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.653 -1.254 -4.777 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.194 -0.186 -6.125 1.00 0.00 H new ATOM 394 N LEU A 85 -0.293 1.249 -4.454 1.00 0.00 N ATOM 395 CA LEU A 85 -1.727 0.908 -4.244 1.00 0.00 C ATOM 396 C LEU A 85 -2.380 0.714 -5.614 1.00 0.00 C ATOM 397 O LEU A 85 -3.215 -0.151 -5.796 1.00 0.00 O ATOM 398 CB LEU A 85 -2.431 2.039 -3.486 1.00 0.00 C ATOM 399 CG LEU A 85 -2.055 1.984 -2.003 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.401 3.319 -1.340 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.835 0.862 -1.310 1.00 0.00 C ATOM 0 H LEU A 85 -0.025 2.198 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.811 -0.005 -3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.146 3.003 -3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.511 1.948 -3.600 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.986 1.792 -1.912 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.134 3.281 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.846 4.121 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.470 3.507 -1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.563 0.828 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.904 1.051 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.593 -0.092 -1.778 1.00 0.00 H new ATOM 413 N ALA A 86 -1.997 1.501 -6.582 1.00 0.00 N ATOM 414 CA ALA A 86 -2.585 1.347 -7.941 1.00 0.00 C ATOM 415 C ALA A 86 -2.179 -0.017 -8.504 1.00 0.00 C ATOM 416 O ALA A 86 -2.915 -0.640 -9.243 1.00 0.00 O ATOM 417 CB ALA A 86 -2.067 2.458 -8.857 1.00 0.00 C ATOM 0 H ALA A 86 -1.303 2.243 -6.490 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.671 1.414 -7.883 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.500 2.342 -9.851 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.351 3.428 -8.449 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.981 2.397 -8.925 1.00 0.00 H new ATOM 423 N GLU A 87 -1.019 -0.494 -8.139 1.00 0.00 N ATOM 424 CA GLU A 87 -0.575 -1.829 -8.633 1.00 0.00 C ATOM 425 C GLU A 87 -1.365 -2.913 -7.896 1.00 0.00 C ATOM 426 O GLU A 87 -1.797 -3.892 -8.480 1.00 0.00 O ATOM 427 CB GLU A 87 0.922 -2.008 -8.367 1.00 0.00 C ATOM 428 CG GLU A 87 1.410 -3.293 -9.039 1.00 0.00 C ATOM 429 CD GLU A 87 1.632 -3.035 -10.530 1.00 0.00 C ATOM 430 OE1 GLU A 87 0.659 -3.047 -11.265 1.00 0.00 O ATOM 431 OE2 GLU A 87 2.773 -2.831 -10.912 1.00 0.00 O ATOM 0 H GLU A 87 -0.361 -0.018 -7.522 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.753 -1.905 -9.706 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.475 -1.151 -8.751 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.109 -2.053 -7.294 1.00 0.00 H new ATOM 0 HG2 GLU A 87 2.337 -3.629 -8.575 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.678 -4.089 -8.902 1.00 0.00 H new ATOM 438 N TRP A 88 -1.586 -2.734 -6.623 1.00 0.00 N ATOM 439 CA TRP A 88 -2.375 -3.737 -5.857 1.00 0.00 C ATOM 440 C TRP A 88 -3.799 -3.762 -6.412 1.00 0.00 C ATOM 441 O TRP A 88 -4.432 -4.793 -6.492 1.00 0.00 O ATOM 442 CB TRP A 88 -2.435 -3.333 -4.383 1.00 0.00 C ATOM 443 CG TRP A 88 -1.055 -3.224 -3.812 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.093 -3.585 -4.438 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.665 -2.723 -2.501 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.158 -3.337 -3.588 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.740 -2.806 -2.385 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.391 -2.211 -1.411 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.405 -2.395 -1.229 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.725 -1.796 -0.245 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.670 -1.887 -0.156 1.00 0.00 C ATOM 0 H TRP A 88 -1.254 -1.936 -6.081 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.906 -4.717 -5.948 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.953 -2.379 -4.282 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.010 -4.069 -3.821 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.165 -3.997 -5.434 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.133 -3.524 -3.823 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.467 -2.136 -1.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.481 -2.469 -1.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.292 -1.405 0.587 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.177 -1.565 0.742 1.00 0.00 H new ATOM 462 N LYS A 89 -4.302 -2.619 -6.785 1.00 0.00 N ATOM 463 CA LYS A 89 -5.686 -2.535 -7.327 1.00 0.00 C ATOM 464 C LYS A 89 -5.741 -3.087 -8.753 1.00 0.00 C ATOM 465 O LYS A 89 -6.704 -3.722 -9.137 1.00 0.00 O ATOM 466 CB LYS A 89 -6.126 -1.071 -7.340 1.00 0.00 C ATOM 467 CG LYS A 89 -7.633 -0.991 -7.584 1.00 0.00 C ATOM 468 CD LYS A 89 -7.994 0.403 -8.100 1.00 0.00 C ATOM 469 CE LYS A 89 -7.528 1.455 -7.093 1.00 0.00 C ATOM 470 NZ LYS A 89 -8.025 1.098 -5.734 1.00 0.00 N ATOM 0 H LYS A 89 -3.807 -1.729 -6.737 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.349 -3.127 -6.696 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.875 -0.597 -6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.592 -0.527 -8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.935 -1.748 -8.308 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.173 -1.199 -6.660 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.524 0.577 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -9.071 0.479 -8.250 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -6.440 1.514 -7.090 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -7.899 2.439 -7.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -8.142 1.963 -5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.941 0.611 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.340 0.470 -5.268 1.00 0.00 H new