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 0:sc= 0.872 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 180:sc= 0 USER MOD Single : A 81 GLN : amide:sc= -8.34! C(o=-8.3!,f=-7!) USER MOD Single : A 82 LYS NZ :NH3+ 132:sc= -0.125 (180deg=-0.818) USER MOD Single : A 89 LYS NZ :NH3+ 163:sc= -0.0837 (180deg=-0.668) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.922 -3.796 1.518 1.00 0.00 N ATOM 43 CA THR A 63 -5.405 -5.189 1.386 1.00 0.00 C ATOM 44 C THR A 63 -3.916 -5.122 1.043 1.00 0.00 C ATOM 45 O THR A 63 -3.532 -4.642 -0.005 1.00 0.00 O ATOM 46 CB THR A 63 -6.155 -5.914 0.264 1.00 0.00 C ATOM 47 OG1 THR A 63 -6.885 -4.967 -0.505 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.121 -6.935 0.867 1.00 0.00 C ATOM 0 HA THR A 63 -5.553 -5.732 2.320 1.00 0.00 H new ATOM 0 HB THR A 63 -5.439 -6.429 -0.376 1.00 0.00 H new ATOM 0 HG1 THR A 63 -6.738 -4.068 -0.142 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.653 -7.449 0.067 1.00 0.00 H new ATOM 0 HG22 THR A 63 -6.561 -7.662 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.838 -6.423 1.509 1.00 0.00 H new ATOM 56 N PHE A 64 -3.073 -5.587 1.924 1.00 0.00 N ATOM 57 CA PHE A 64 -1.609 -5.537 1.653 1.00 0.00 C ATOM 58 C PHE A 64 -1.113 -6.921 1.197 1.00 0.00 C ATOM 59 O PHE A 64 -1.467 -7.924 1.784 1.00 0.00 O ATOM 60 CB PHE A 64 -0.874 -5.156 2.941 1.00 0.00 C ATOM 61 CG PHE A 64 -1.469 -3.897 3.521 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.003 -2.645 3.105 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.482 -3.982 4.485 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.548 -1.477 3.651 1.00 0.00 C ATOM 65 CE2 PHE A 64 -3.029 -2.815 5.029 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.561 -1.562 4.613 1.00 0.00 C ATOM 0 H PHE A 64 -3.335 -5.999 2.819 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.415 -4.802 0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.945 -5.968 3.664 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.186 -5.006 2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.222 -2.580 2.362 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.841 -4.948 4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.187 -0.511 3.330 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.812 -2.880 5.770 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.982 -0.661 5.035 1.00 0.00 H new ATOM 76 N PRO A 65 -0.276 -6.986 0.183 1.00 0.00 N ATOM 77 CA PRO A 65 0.284 -8.281 -0.303 1.00 0.00 C ATOM 78 C PRO A 65 0.801 -9.166 0.837 1.00 0.00 C ATOM 79 O PRO A 65 1.079 -8.702 1.926 1.00 0.00 O ATOM 80 CB PRO A 65 1.460 -7.856 -1.183 1.00 0.00 C ATOM 81 CG PRO A 65 1.115 -6.495 -1.678 1.00 0.00 C ATOM 82 CD PRO A 65 0.217 -5.850 -0.621 1.00 0.00 C ATOM 0 HA PRO A 65 -0.475 -8.871 -0.816 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.390 -7.843 -0.615 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.602 -8.551 -2.011 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.016 -5.901 -1.833 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.601 -6.552 -2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.772 -5.140 -0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.605 -5.301 -1.079 1.00 0.00 H new ATOM 90 N SER A 66 0.936 -10.438 0.585 1.00 0.00 N ATOM 91 CA SER A 66 1.440 -11.375 1.631 1.00 0.00 C ATOM 92 C SER A 66 2.926 -11.116 1.901 1.00 0.00 C ATOM 93 O SER A 66 3.522 -11.748 2.752 1.00 0.00 O ATOM 94 CB SER A 66 1.266 -12.812 1.138 1.00 0.00 C ATOM 95 OG SER A 66 0.456 -13.531 2.061 1.00 0.00 O ATOM 0 H SER A 66 0.717 -10.874 -0.311 1.00 0.00 H new ATOM 0 HA SER A 66 0.877 -11.220 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.804 -12.817 0.151 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.238 -13.294 1.037 1.00 0.00 H new ATOM 0 HG SER A 66 0.341 -14.452 1.747 1.00 0.00 H new ATOM 101 N ASP A 67 3.529 -10.201 1.187 1.00 0.00 N ATOM 102 CA ASP A 67 4.979 -9.917 1.410 1.00 0.00 C ATOM 103 C ASP A 67 5.175 -8.444 1.781 1.00 0.00 C ATOM 104 O ASP A 67 6.284 -7.949 1.799 1.00 0.00 O ATOM 105 CB ASP A 67 5.759 -10.229 0.132 1.00 0.00 C ATOM 106 CG ASP A 67 5.435 -11.652 -0.327 1.00 0.00 C ATOM 107 OD1 ASP A 67 4.442 -12.189 0.134 1.00 0.00 O ATOM 108 OD2 ASP A 67 6.186 -12.180 -1.131 1.00 0.00 O ATOM 0 H ASP A 67 3.083 -9.640 0.462 1.00 0.00 H new ATOM 0 HA ASP A 67 5.344 -10.541 2.226 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.499 -9.515 -0.649 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.829 -10.128 0.312 1.00 0.00 H new ATOM 113 N ILE A 68 4.111 -7.740 2.068 1.00 0.00 N ATOM 114 CA ILE A 68 4.245 -6.298 2.426 1.00 0.00 C ATOM 115 C ILE A 68 3.765 -6.046 3.857 1.00 0.00 C ATOM 116 O ILE A 68 2.688 -6.447 4.253 1.00 0.00 O ATOM 117 CB ILE A 68 3.413 -5.452 1.461 1.00 0.00 C ATOM 118 CG1 ILE A 68 4.092 -5.392 0.079 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.251 -4.037 2.018 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.505 -4.795 0.183 1.00 0.00 C ATOM 0 H ILE A 68 3.157 -8.101 2.070 1.00 0.00 H new ATOM 0 HA ILE A 68 5.297 -6.022 2.355 1.00 0.00 H new ATOM 0 HB ILE A 68 2.431 -5.912 1.351 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.147 -6.394 -0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.489 -4.790 -0.601 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.658 -3.439 1.326 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.747 -4.082 2.983 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.233 -3.580 2.142 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.961 -4.765 -0.807 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.444 -3.784 0.586 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.113 -5.413 0.844 1.00 0.00 H new ATOM 132 N ASP A 69 4.572 -5.368 4.624 1.00 0.00 N ATOM 133 CA ASP A 69 4.195 -5.055 6.031 1.00 0.00 C ATOM 134 C ASP A 69 3.435 -3.715 6.049 1.00 0.00 C ATOM 135 O ASP A 69 3.813 -2.783 5.369 1.00 0.00 O ATOM 136 CB ASP A 69 5.464 -4.951 6.884 1.00 0.00 C ATOM 137 CG ASP A 69 5.086 -4.757 8.352 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.890 -3.620 8.748 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.000 -5.750 9.056 1.00 0.00 O ATOM 0 H ASP A 69 5.484 -5.014 4.334 1.00 0.00 H new ATOM 0 HA ASP A 69 3.559 -5.842 6.438 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.065 -5.853 6.770 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.075 -4.115 6.543 1.00 0.00 H new ATOM 144 N PRO A 70 2.360 -3.617 6.798 1.00 0.00 N ATOM 145 CA PRO A 70 1.540 -2.366 6.865 1.00 0.00 C ATOM 146 C PRO A 70 2.266 -1.198 7.546 1.00 0.00 C ATOM 147 O PRO A 70 2.112 -0.056 7.161 1.00 0.00 O ATOM 148 CB PRO A 70 0.310 -2.770 7.681 1.00 0.00 C ATOM 149 CG PRO A 70 0.726 -3.963 8.473 1.00 0.00 C ATOM 150 CD PRO A 70 1.806 -4.675 7.661 1.00 0.00 C ATOM 0 HA PRO A 70 1.307 -2.003 5.864 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -0.010 -1.958 8.334 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.532 -3.006 7.030 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.109 -3.665 9.449 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.122 -4.624 8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.572 -5.105 8.306 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.389 -5.492 7.073 1.00 0.00 H new ATOM 158 N GLN A 71 3.057 -1.471 8.547 1.00 0.00 N ATOM 159 CA GLN A 71 3.789 -0.368 9.237 1.00 0.00 C ATOM 160 C GLN A 71 4.969 0.088 8.375 1.00 0.00 C ATOM 161 O GLN A 71 5.360 1.237 8.410 1.00 0.00 O ATOM 162 CB GLN A 71 4.288 -0.847 10.602 1.00 0.00 C ATOM 163 CG GLN A 71 3.159 -0.736 11.630 1.00 0.00 C ATOM 164 CD GLN A 71 3.351 -1.796 12.715 1.00 0.00 C ATOM 165 OE1 GLN A 71 2.533 -2.683 12.866 1.00 0.00 O ATOM 166 NE2 GLN A 71 4.403 -1.741 13.484 1.00 0.00 N ATOM 0 H GLN A 71 3.229 -2.406 8.917 1.00 0.00 H new ATOM 0 HA GLN A 71 3.112 0.473 9.386 1.00 0.00 H new ATOM 0 HB2 GLN A 71 4.631 -1.879 10.533 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.142 -0.248 10.919 1.00 0.00 H new ATOM 0 HG2 GLN A 71 3.155 0.259 12.075 1.00 0.00 H new ATOM 0 HG3 GLN A 71 2.194 -0.871 11.142 1.00 0.00 H new ATOM 0 HE21 GLN A 71 5.089 -0.997 13.357 1.00 0.00 H new ATOM 0 HE22 GLN A 71 4.540 -2.442 14.212 1.00 0.00 H new ATOM 175 N VAL A 72 5.530 -0.786 7.590 1.00 0.00 N ATOM 176 CA VAL A 72 6.667 -0.370 6.720 1.00 0.00 C ATOM 177 C VAL A 72 6.108 0.279 5.457 1.00 0.00 C ATOM 178 O VAL A 72 6.768 1.055 4.795 1.00 0.00 O ATOM 179 CB VAL A 72 7.501 -1.590 6.331 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.759 -1.129 5.593 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.896 -2.361 7.592 1.00 0.00 C ATOM 0 H VAL A 72 5.254 -1.765 7.512 1.00 0.00 H new ATOM 0 HA VAL A 72 7.298 0.336 7.260 1.00 0.00 H new ATOM 0 HB VAL A 72 6.917 -2.240 5.680 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.356 -1.997 5.314 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.474 -0.581 4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.345 -0.479 6.243 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.491 -3.231 7.315 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.482 -1.714 8.245 1.00 0.00 H new ATOM 0 HG23 VAL A 72 6.997 -2.687 8.115 1.00 0.00 H new ATOM 191 N PHE A 73 4.887 -0.036 5.122 1.00 0.00 N ATOM 192 CA PHE A 73 4.253 0.546 3.907 1.00 0.00 C ATOM 193 C PHE A 73 3.875 2.009 4.167 1.00 0.00 C ATOM 194 O PHE A 73 4.267 2.902 3.440 1.00 0.00 O ATOM 195 CB PHE A 73 2.989 -0.256 3.594 1.00 0.00 C ATOM 196 CG PHE A 73 2.476 0.111 2.226 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.234 -0.194 1.091 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.242 0.755 2.094 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.756 0.146 -0.178 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.764 1.096 0.826 1.00 0.00 C ATOM 201 CZ PHE A 73 1.521 0.792 -0.310 1.00 0.00 C ATOM 0 H PHE A 73 4.295 -0.680 5.646 1.00 0.00 H new ATOM 0 HA PHE A 73 4.948 0.504 3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.205 -1.324 3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.225 -0.055 4.345 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.187 -0.691 1.195 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.658 0.989 2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.339 -0.090 -1.056 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.189 1.594 0.723 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.152 1.056 -1.290 1.00 0.00 H new ATOM 211 N TYR A 74 3.107 2.260 5.191 1.00 0.00 N ATOM 212 CA TYR A 74 2.701 3.665 5.483 1.00 0.00 C ATOM 213 C TYR A 74 3.949 4.525 5.693 1.00 0.00 C ATOM 214 O TYR A 74 3.881 5.738 5.685 1.00 0.00 O ATOM 215 CB TYR A 74 1.838 3.714 6.745 1.00 0.00 C ATOM 216 CG TYR A 74 0.461 3.169 6.455 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.360 3.795 5.509 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.002 2.039 7.143 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.640 3.289 5.253 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.277 1.536 6.888 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.098 2.161 5.943 1.00 0.00 C ATOM 222 OH TYR A 74 -3.361 1.665 5.694 1.00 0.00 O ATOM 0 H TYR A 74 2.744 1.558 5.836 1.00 0.00 H new ATOM 0 HA TYR A 74 2.125 4.048 4.640 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.308 3.133 7.539 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.763 4.741 7.104 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -0.006 4.666 4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.637 1.556 7.871 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.274 3.769 4.523 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.631 0.665 7.420 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.520 0.879 6.257 1.00 0.00 H new ATOM 232 N GLU A 75 5.085 3.915 5.882 1.00 0.00 N ATOM 233 CA GLU A 75 6.330 4.706 6.092 1.00 0.00 C ATOM 234 C GLU A 75 6.878 5.179 4.743 1.00 0.00 C ATOM 235 O GLU A 75 7.868 5.880 4.679 1.00 0.00 O ATOM 236 CB GLU A 75 7.373 3.823 6.780 1.00 0.00 C ATOM 237 CG GLU A 75 8.029 4.602 7.921 1.00 0.00 C ATOM 238 CD GLU A 75 9.317 3.894 8.347 1.00 0.00 C ATOM 239 OE1 GLU A 75 9.334 2.674 8.324 1.00 0.00 O ATOM 240 OE2 GLU A 75 10.264 4.583 8.689 1.00 0.00 O ATOM 0 H GLU A 75 5.206 2.902 5.900 1.00 0.00 H new ATOM 0 HA GLU A 75 6.108 5.574 6.714 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.902 2.919 7.166 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.128 3.506 6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.250 5.620 7.601 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.345 4.675 8.766 1.00 0.00 H new ATOM 247 N LEU A 76 6.250 4.800 3.664 1.00 0.00 N ATOM 248 CA LEU A 76 6.750 5.230 2.327 1.00 0.00 C ATOM 249 C LEU A 76 6.021 6.512 1.890 1.00 0.00 C ATOM 250 O LEU A 76 4.897 6.747 2.284 1.00 0.00 O ATOM 251 CB LEU A 76 6.486 4.120 1.309 1.00 0.00 C ATOM 252 CG LEU A 76 7.270 2.870 1.709 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.928 1.722 0.756 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.771 3.162 1.636 1.00 0.00 C ATOM 0 H LEU A 76 5.416 4.214 3.650 1.00 0.00 H new ATOM 0 HA LEU A 76 7.820 5.427 2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.420 3.896 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.784 4.446 0.313 1.00 0.00 H new ATOM 0 HG LEU A 76 7.003 2.588 2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.488 0.832 1.043 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.860 1.511 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.192 2.004 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.329 2.270 1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 76 9.037 3.447 0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.017 3.977 2.317 1.00 0.00 H new ATOM 266 N PRO A 77 6.647 7.336 1.075 1.00 0.00 N ATOM 267 CA PRO A 77 6.018 8.599 0.587 1.00 0.00 C ATOM 268 C PRO A 77 4.642 8.359 -0.045 1.00 0.00 C ATOM 269 O PRO A 77 4.328 7.268 -0.479 1.00 0.00 O ATOM 270 CB PRO A 77 6.985 9.126 -0.477 1.00 0.00 C ATOM 271 CG PRO A 77 8.292 8.450 -0.233 1.00 0.00 C ATOM 272 CD PRO A 77 8.012 7.162 0.544 1.00 0.00 C ATOM 0 HA PRO A 77 5.854 9.294 1.411 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.616 8.907 -1.479 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.089 10.209 -0.405 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.789 8.227 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 77 8.959 9.100 0.333 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.077 6.287 -0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.735 7.019 1.347 1.00 0.00 H new ATOM 280 N GLU A 78 3.824 9.376 -0.105 1.00 0.00 N ATOM 281 CA GLU A 78 2.471 9.222 -0.712 1.00 0.00 C ATOM 282 C GLU A 78 2.602 8.864 -2.195 1.00 0.00 C ATOM 283 O GLU A 78 1.944 7.966 -2.681 1.00 0.00 O ATOM 284 CB GLU A 78 1.703 10.541 -0.579 1.00 0.00 C ATOM 285 CG GLU A 78 1.429 10.824 0.900 1.00 0.00 C ATOM 286 CD GLU A 78 -0.047 10.559 1.205 1.00 0.00 C ATOM 287 OE1 GLU A 78 -0.884 11.202 0.594 1.00 0.00 O ATOM 288 OE2 GLU A 78 -0.315 9.715 2.045 1.00 0.00 O ATOM 0 H GLU A 78 4.037 10.311 0.242 1.00 0.00 H new ATOM 0 HA GLU A 78 1.935 8.426 -0.195 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.280 11.356 -1.016 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.764 10.485 -1.130 1.00 0.00 H new ATOM 0 HG2 GLU A 78 2.060 10.192 1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.680 11.858 1.136 1.00 0.00 H new ATOM 295 N ALA A 79 3.433 9.558 -2.923 1.00 0.00 N ATOM 296 CA ALA A 79 3.583 9.246 -4.373 1.00 0.00 C ATOM 297 C ALA A 79 3.943 7.767 -4.545 1.00 0.00 C ATOM 298 O ALA A 79 3.505 7.116 -5.475 1.00 0.00 O ATOM 299 CB ALA A 79 4.688 10.117 -4.976 1.00 0.00 C ATOM 0 H ALA A 79 4.012 10.324 -2.579 1.00 0.00 H new ATOM 0 HA ALA A 79 2.643 9.452 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.795 9.887 -6.036 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.427 11.169 -4.858 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.629 9.917 -4.464 1.00 0.00 H new ATOM 305 N VAL A 80 4.718 7.226 -3.647 1.00 0.00 N ATOM 306 CA VAL A 80 5.085 5.785 -3.746 1.00 0.00 C ATOM 307 C VAL A 80 3.911 4.949 -3.240 1.00 0.00 C ATOM 308 O VAL A 80 3.613 3.890 -3.757 1.00 0.00 O ATOM 309 CB VAL A 80 6.322 5.512 -2.887 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.551 4.004 -2.787 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.544 6.170 -3.533 1.00 0.00 C ATOM 0 H VAL A 80 5.114 7.720 -2.847 1.00 0.00 H new ATOM 0 HA VAL A 80 5.308 5.525 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 80 6.170 5.923 -1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.432 3.810 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.681 3.533 -2.330 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.704 3.592 -3.785 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.426 5.977 -2.923 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.695 5.757 -4.530 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.382 7.245 -3.606 1.00 0.00 H new ATOM 321 N GLN A 81 3.229 5.436 -2.241 1.00 0.00 N ATOM 322 CA GLN A 81 2.055 4.701 -1.699 1.00 0.00 C ATOM 323 C GLN A 81 1.011 4.565 -2.809 1.00 0.00 C ATOM 324 O GLN A 81 0.439 3.514 -3.019 1.00 0.00 O ATOM 325 CB GLN A 81 1.460 5.503 -0.537 1.00 0.00 C ATOM 326 CG GLN A 81 0.479 4.627 0.246 1.00 0.00 C ATOM 327 CD GLN A 81 1.026 4.360 1.652 1.00 0.00 C ATOM 328 OE1 GLN A 81 0.903 3.268 2.166 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.620 5.319 2.306 1.00 0.00 N ATOM 0 H GLN A 81 3.437 6.319 -1.774 1.00 0.00 H new ATOM 0 HA GLN A 81 2.354 3.714 -1.347 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.255 5.853 0.121 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.949 6.388 -0.917 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.491 5.121 0.311 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.322 3.684 -0.278 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.726 6.239 1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.979 5.149 3.246 1.00 0.00 H new ATOM 338 N LYS A 82 0.763 5.633 -3.515 1.00 0.00 N ATOM 339 CA LYS A 82 -0.241 5.605 -4.616 1.00 0.00 C ATOM 340 C LYS A 82 0.208 4.649 -5.722 1.00 0.00 C ATOM 341 O LYS A 82 -0.551 3.817 -6.174 1.00 0.00 O ATOM 342 CB LYS A 82 -0.375 7.012 -5.205 1.00 0.00 C ATOM 343 CG LYS A 82 -1.531 7.750 -4.529 1.00 0.00 C ATOM 344 CD LYS A 82 -1.210 7.960 -3.049 1.00 0.00 C ATOM 345 CE LYS A 82 -2.451 8.489 -2.328 1.00 0.00 C ATOM 346 NZ LYS A 82 -3.534 7.465 -2.382 1.00 0.00 N ATOM 0 H LYS A 82 1.219 6.535 -3.374 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.196 5.266 -4.215 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.554 7.565 -5.064 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.549 6.951 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.696 8.711 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.452 7.177 -4.634 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.888 7.021 -2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.386 8.665 -2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -2.210 8.724 -1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.788 9.415 -2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -3.941 7.340 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -4.277 7.779 -3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -3.140 6.561 -2.712 1.00 0.00 H new ATOM 360 N GLU A 83 1.427 4.772 -6.173 1.00 0.00 N ATOM 361 CA GLU A 83 1.907 3.878 -7.266 1.00 0.00 C ATOM 362 C GLU A 83 1.825 2.416 -6.823 1.00 0.00 C ATOM 363 O GLU A 83 1.457 1.545 -7.590 1.00 0.00 O ATOM 364 CB GLU A 83 3.357 4.220 -7.610 1.00 0.00 C ATOM 365 CG GLU A 83 3.407 5.540 -8.379 1.00 0.00 C ATOM 366 CD GLU A 83 4.840 5.805 -8.844 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.451 4.887 -9.368 1.00 0.00 O ATOM 368 OE2 GLU A 83 5.305 6.918 -8.665 1.00 0.00 O ATOM 0 H GLU A 83 2.109 5.450 -5.834 1.00 0.00 H new ATOM 0 HA GLU A 83 1.277 4.024 -8.143 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.949 4.297 -6.698 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.797 3.422 -8.209 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.736 5.499 -9.237 1.00 0.00 H new ATOM 0 HG3 GLU A 83 3.062 6.356 -7.744 1.00 0.00 H new ATOM 375 N LEU A 84 2.162 2.133 -5.598 1.00 0.00 N ATOM 376 CA LEU A 84 2.099 0.722 -5.134 1.00 0.00 C ATOM 377 C LEU A 84 0.635 0.322 -4.934 1.00 0.00 C ATOM 378 O LEU A 84 0.240 -0.783 -5.251 1.00 0.00 O ATOM 379 CB LEU A 84 2.881 0.580 -3.828 1.00 0.00 C ATOM 380 CG LEU A 84 4.362 0.862 -4.098 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.147 0.821 -2.786 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.914 -0.198 -5.054 1.00 0.00 C ATOM 0 H LEU A 84 2.476 2.811 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 84 2.545 0.063 -5.879 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.496 1.275 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.757 -0.424 -3.423 1.00 0.00 H new ATOM 0 HG LEU A 84 4.464 1.850 -4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.200 1.022 -2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.756 1.576 -2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 84 5.046 -0.165 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.968 0.000 -5.248 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.807 -1.185 -4.604 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.360 -0.166 -5.992 1.00 0.00 H new ATOM 394 N LEU A 85 -0.181 1.212 -4.437 1.00 0.00 N ATOM 395 CA LEU A 85 -1.619 0.867 -4.254 1.00 0.00 C ATOM 396 C LEU A 85 -2.252 0.702 -5.635 1.00 0.00 C ATOM 397 O LEU A 85 -3.094 -0.147 -5.844 1.00 0.00 O ATOM 398 CB LEU A 85 -2.331 1.986 -3.489 1.00 0.00 C ATOM 399 CG LEU A 85 -1.901 1.961 -2.020 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.258 3.293 -1.360 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.621 0.826 -1.283 1.00 0.00 C ATOM 0 H LEU A 85 0.083 2.155 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.712 -0.057 -3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.091 2.953 -3.932 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.411 1.861 -3.564 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.824 1.800 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.952 3.274 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.743 4.104 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.335 3.452 -1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.309 0.815 -0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.698 0.982 -1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.368 -0.127 -1.747 1.00 0.00 H new ATOM 413 N ALA A 86 -1.841 1.502 -6.583 1.00 0.00 N ATOM 414 CA ALA A 86 -2.408 1.380 -7.955 1.00 0.00 C ATOM 415 C ALA A 86 -2.006 0.022 -8.526 1.00 0.00 C ATOM 416 O ALA A 86 -2.737 -0.591 -9.275 1.00 0.00 O ATOM 417 CB ALA A 86 -1.857 2.497 -8.845 1.00 0.00 C ATOM 0 H ALA A 86 -1.139 2.233 -6.466 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.494 1.464 -7.918 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.275 2.403 -9.847 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.132 3.465 -8.426 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.771 2.419 -8.896 1.00 0.00 H new ATOM 423 N GLU A 87 -0.851 -0.462 -8.157 1.00 0.00 N ATOM 424 CA GLU A 87 -0.407 -1.792 -8.658 1.00 0.00 C ATOM 425 C GLU A 87 -1.200 -2.875 -7.923 1.00 0.00 C ATOM 426 O GLU A 87 -1.626 -3.855 -8.506 1.00 0.00 O ATOM 427 CB GLU A 87 1.090 -1.968 -8.391 1.00 0.00 C ATOM 428 CG GLU A 87 1.531 -3.363 -8.837 1.00 0.00 C ATOM 429 CD GLU A 87 3.059 -3.457 -8.788 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.642 -2.846 -7.907 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.618 -4.138 -9.632 1.00 0.00 O ATOM 0 H GLU A 87 -0.197 0.007 -7.530 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.582 -1.868 -9.731 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.657 -1.208 -8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.299 -1.832 -7.330 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.089 -4.120 -8.189 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.176 -3.562 -9.848 1.00 0.00 H new ATOM 438 N TRP A 88 -1.431 -2.688 -6.652 1.00 0.00 N ATOM 439 CA TRP A 88 -2.224 -3.688 -5.888 1.00 0.00 C ATOM 440 C TRP A 88 -3.648 -3.694 -6.443 1.00 0.00 C ATOM 441 O TRP A 88 -4.310 -4.709 -6.494 1.00 0.00 O ATOM 442 CB TRP A 88 -2.281 -3.288 -4.412 1.00 0.00 C ATOM 443 CG TRP A 88 -0.912 -3.267 -3.806 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.233 -3.685 -4.404 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.533 -2.804 -2.477 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.284 -3.510 -3.518 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.863 -2.970 -2.322 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.260 -2.264 -1.401 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.515 -2.610 -1.143 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.605 -1.901 -0.212 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.781 -2.075 -0.085 1.00 0.00 C ATOM 0 H TRP A 88 -1.105 -1.887 -6.112 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.763 -4.671 -5.981 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.740 -2.304 -4.316 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -2.913 -3.989 -3.866 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.312 -4.087 -5.403 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.253 -3.752 -3.726 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.328 -2.128 -1.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.582 -2.745 -1.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.172 -1.486 0.608 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.279 -1.795 0.831 1.00 0.00 H new ATOM 462 N LYS A 89 -4.119 -2.544 -6.847 1.00 0.00 N ATOM 463 CA LYS A 89 -5.500 -2.434 -7.391 1.00 0.00 C ATOM 464 C LYS A 89 -5.552 -2.938 -8.834 1.00 0.00 C ATOM 465 O LYS A 89 -6.514 -3.558 -9.240 1.00 0.00 O ATOM 466 CB LYS A 89 -5.935 -0.968 -7.349 1.00 0.00 C ATOM 467 CG LYS A 89 -7.012 -0.722 -8.406 1.00 0.00 C ATOM 468 CD LYS A 89 -7.735 0.591 -8.098 1.00 0.00 C ATOM 469 CE LYS A 89 -8.557 1.016 -9.316 1.00 0.00 C ATOM 470 NZ LYS A 89 -9.171 -0.187 -9.943 1.00 0.00 N ATOM 0 H LYS A 89 -3.598 -1.667 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.170 -3.044 -6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.319 -0.720 -6.359 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.078 -0.319 -7.530 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -6.561 -0.678 -9.397 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.723 -1.548 -8.416 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.385 0.466 -7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.012 1.366 -7.845 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.334 1.720 -9.017 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -7.921 1.530 -10.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.943 0.107 -10.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.451 -0.699 -10.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.549 -0.810 -9.201 1.00 0.00 H new