USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 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 -11:sc= 0.867 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= -1.98! K(o=-2!,f=0.52) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 171:sc= -0.438 (180deg=-0.867) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.831 -3.739 1.133 1.00 0.00 N ATOM 43 CA THR A 63 -5.257 -5.116 1.185 1.00 0.00 C ATOM 44 C THR A 63 -3.755 -5.051 0.907 1.00 0.00 C ATOM 45 O THR A 63 -3.324 -4.590 -0.132 1.00 0.00 O ATOM 46 CB THR A 63 -5.932 -5.986 0.122 1.00 0.00 C ATOM 47 OG1 THR A 63 -6.556 -5.153 -0.845 1.00 0.00 O ATOM 48 CG2 THR A 63 -6.984 -6.880 0.782 1.00 0.00 C ATOM 0 HA THR A 63 -5.427 -5.546 2.172 1.00 0.00 H new ATOM 0 HB THR A 63 -5.182 -6.610 -0.365 1.00 0.00 H new ATOM 0 HG1 THR A 63 -6.563 -4.227 -0.524 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.463 -7.499 0.023 1.00 0.00 H new ATOM 0 HG22 THR A 63 -6.505 -7.520 1.522 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.734 -6.259 1.271 1.00 0.00 H new ATOM 56 N PHE A 64 -2.952 -5.514 1.828 1.00 0.00 N ATOM 57 CA PHE A 64 -1.479 -5.483 1.617 1.00 0.00 C ATOM 58 C PHE A 64 -0.998 -6.885 1.198 1.00 0.00 C ATOM 59 O PHE A 64 -1.372 -7.866 1.809 1.00 0.00 O ATOM 60 CB PHE A 64 -0.784 -5.101 2.928 1.00 0.00 C ATOM 61 CG PHE A 64 -1.377 -3.829 3.481 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.976 -2.589 2.971 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.322 -3.888 4.512 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.518 -1.408 3.492 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.866 -2.708 5.033 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.464 -1.468 4.523 1.00 0.00 C ATOM 0 H PHE A 64 -3.255 -5.912 2.717 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.240 -4.755 0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.893 -5.907 3.654 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.284 -4.968 2.756 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.248 -2.543 2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.632 -4.845 4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.207 -0.451 3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.595 -2.754 5.828 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.883 -0.557 4.925 1.00 0.00 H new ATOM 76 N PRO A 65 -0.163 -6.993 0.190 1.00 0.00 N ATOM 77 CA PRO A 65 0.370 -8.313 -0.257 1.00 0.00 C ATOM 78 C PRO A 65 0.855 -9.177 0.912 1.00 0.00 C ATOM 79 O PRO A 65 1.147 -8.686 1.985 1.00 0.00 O ATOM 80 CB PRO A 65 1.562 -7.940 -1.136 1.00 0.00 C ATOM 81 CG PRO A 65 1.260 -6.581 -1.669 1.00 0.00 C ATOM 82 CD PRO A 65 0.354 -5.891 -0.646 1.00 0.00 C ATOM 0 HA PRO A 65 -0.398 -8.899 -0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.488 -7.938 -0.560 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.692 -8.658 -1.946 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.178 -6.012 -1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.766 -6.648 -2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.908 -5.166 -0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.456 -5.349 -1.134 1.00 0.00 H new ATOM 90 N SER A 66 0.947 -10.461 0.704 1.00 0.00 N ATOM 91 CA SER A 66 1.419 -11.375 1.785 1.00 0.00 C ATOM 92 C SER A 66 2.897 -11.107 2.088 1.00 0.00 C ATOM 93 O SER A 66 3.474 -11.723 2.964 1.00 0.00 O ATOM 94 CB SER A 66 1.255 -12.824 1.323 1.00 0.00 C ATOM 95 OG SER A 66 0.260 -13.458 2.118 1.00 0.00 O ATOM 0 H SER A 66 0.714 -10.921 -0.176 1.00 0.00 H new ATOM 0 HA SER A 66 0.831 -11.201 2.686 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.970 -12.853 0.271 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.202 -13.356 1.412 1.00 0.00 H new ATOM 0 HG SER A 66 0.150 -14.387 1.825 1.00 0.00 H new ATOM 101 N ASP A 67 3.515 -10.202 1.373 1.00 0.00 N ATOM 102 CA ASP A 67 4.960 -9.909 1.623 1.00 0.00 C ATOM 103 C ASP A 67 5.148 -8.430 1.977 1.00 0.00 C ATOM 104 O ASP A 67 6.259 -7.940 2.031 1.00 0.00 O ATOM 105 CB ASP A 67 5.770 -10.236 0.367 1.00 0.00 C ATOM 106 CG ASP A 67 7.106 -10.861 0.772 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.082 -11.871 1.456 1.00 0.00 O ATOM 108 OD2 ASP A 67 8.131 -10.318 0.392 1.00 0.00 O ATOM 0 H ASP A 67 3.084 -9.654 0.629 1.00 0.00 H new ATOM 0 HA ASP A 67 5.306 -10.520 2.456 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.213 -10.923 -0.270 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.941 -9.330 -0.215 1.00 0.00 H new ATOM 113 N ILE A 68 4.079 -7.715 2.214 1.00 0.00 N ATOM 114 CA ILE A 68 4.209 -6.265 2.560 1.00 0.00 C ATOM 115 C ILE A 68 3.745 -6.009 3.994 1.00 0.00 C ATOM 116 O ILE A 68 2.662 -6.390 4.393 1.00 0.00 O ATOM 117 CB ILE A 68 3.351 -5.427 1.610 1.00 0.00 C ATOM 118 CG1 ILE A 68 4.006 -5.353 0.220 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.182 -4.016 2.177 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.407 -4.733 0.307 1.00 0.00 C ATOM 0 H ILE A 68 3.123 -8.070 2.183 1.00 0.00 H new ATOM 0 HA ILE A 68 5.258 -5.985 2.465 1.00 0.00 H new ATOM 0 HB ILE A 68 2.373 -5.899 1.512 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.072 -6.353 -0.209 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.382 -4.760 -0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.570 -3.422 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.695 -4.071 3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.160 -3.549 2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.849 -4.692 -0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.334 -3.724 0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.035 -5.342 0.958 1.00 0.00 H new ATOM 132 N ASP A 69 4.564 -5.349 4.763 1.00 0.00 N ATOM 133 CA ASP A 69 4.190 -5.038 6.172 1.00 0.00 C ATOM 134 C ASP A 69 3.469 -3.677 6.199 1.00 0.00 C ATOM 135 O ASP A 69 3.880 -2.751 5.528 1.00 0.00 O ATOM 136 CB ASP A 69 5.458 -4.972 7.030 1.00 0.00 C ATOM 137 CG ASP A 69 5.081 -4.961 8.511 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.834 -3.885 9.031 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.044 -6.027 9.102 1.00 0.00 O ATOM 0 H ASP A 69 5.482 -5.009 4.475 1.00 0.00 H new ATOM 0 HA ASP A 69 3.532 -5.812 6.568 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.099 -5.827 6.815 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.028 -4.076 6.784 1.00 0.00 H new ATOM 144 N PRO A 70 2.396 -3.548 6.951 1.00 0.00 N ATOM 145 CA PRO A 70 1.625 -2.269 7.024 1.00 0.00 C ATOM 146 C PRO A 70 2.427 -1.124 7.653 1.00 0.00 C ATOM 147 O PRO A 70 2.311 0.017 7.251 1.00 0.00 O ATOM 148 CB PRO A 70 0.410 -2.607 7.893 1.00 0.00 C ATOM 149 CG PRO A 70 0.784 -3.832 8.658 1.00 0.00 C ATOM 150 CD PRO A 70 1.802 -4.589 7.807 1.00 0.00 C ATOM 0 HA PRO A 70 1.362 -1.916 6.027 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.170 -1.784 8.566 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.473 -2.784 7.279 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.209 -3.568 9.626 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.093 -4.449 8.852 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.556 -5.075 8.426 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.325 -5.369 7.214 1.00 0.00 H new ATOM 158 N GLN A 71 3.237 -1.414 8.634 1.00 0.00 N ATOM 159 CA GLN A 71 4.038 -0.335 9.280 1.00 0.00 C ATOM 160 C GLN A 71 5.197 0.067 8.364 1.00 0.00 C ATOM 161 O GLN A 71 5.620 1.206 8.356 1.00 0.00 O ATOM 162 CB GLN A 71 4.586 -0.830 10.619 1.00 0.00 C ATOM 163 CG GLN A 71 4.952 0.369 11.495 1.00 0.00 C ATOM 164 CD GLN A 71 6.130 0.002 12.399 1.00 0.00 C ATOM 165 OE1 GLN A 71 7.273 0.208 12.042 1.00 0.00 O ATOM 166 NE2 GLN A 71 5.896 -0.538 13.564 1.00 0.00 N ATOM 0 H GLN A 71 3.379 -2.349 9.016 1.00 0.00 H new ATOM 0 HA GLN A 71 3.400 0.532 9.452 1.00 0.00 H new ATOM 0 HB2 GLN A 71 3.842 -1.448 11.122 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.463 -1.456 10.456 1.00 0.00 H new ATOM 0 HG2 GLN A 71 5.212 1.223 10.870 1.00 0.00 H new ATOM 0 HG3 GLN A 71 4.095 0.666 12.100 1.00 0.00 H new ATOM 0 HE21 GLN A 71 4.936 -0.710 13.863 1.00 0.00 H new ATOM 0 HE22 GLN A 71 6.673 -0.788 14.176 1.00 0.00 H new ATOM 175 N VAL A 72 5.710 -0.843 7.586 1.00 0.00 N ATOM 176 CA VAL A 72 6.830 -0.481 6.672 1.00 0.00 C ATOM 177 C VAL A 72 6.254 0.163 5.410 1.00 0.00 C ATOM 178 O VAL A 72 6.929 0.891 4.707 1.00 0.00 O ATOM 179 CB VAL A 72 7.617 -1.734 6.286 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.861 -1.327 5.492 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.047 -2.486 7.549 1.00 0.00 C ATOM 0 H VAL A 72 5.406 -1.816 7.542 1.00 0.00 H new ATOM 0 HA VAL A 72 7.498 0.217 7.177 1.00 0.00 H new ATOM 0 HB VAL A 72 6.986 -2.382 5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.424 -2.218 5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.559 -0.794 4.590 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.487 -0.678 6.104 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.607 -3.378 7.268 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.676 -1.840 8.161 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.164 -2.776 8.118 1.00 0.00 H new ATOM 191 N PHE A 73 5.011 -0.105 5.116 1.00 0.00 N ATOM 192 CA PHE A 73 4.374 0.476 3.901 1.00 0.00 C ATOM 193 C PHE A 73 4.010 1.943 4.149 1.00 0.00 C ATOM 194 O PHE A 73 4.411 2.824 3.414 1.00 0.00 O ATOM 195 CB PHE A 73 3.106 -0.318 3.590 1.00 0.00 C ATOM 196 CG PHE A 73 2.503 0.157 2.292 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.112 -0.171 1.077 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.329 0.918 2.306 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.546 0.263 -0.126 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.763 1.353 1.103 1.00 0.00 C ATOM 201 CZ PHE A 73 1.371 1.025 -0.114 1.00 0.00 C ATOM 0 H PHE A 73 4.404 -0.708 5.672 1.00 0.00 H new ATOM 0 HA PHE A 73 5.068 0.424 3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.340 -1.381 3.524 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.386 -0.200 4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.018 -0.759 1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.860 1.170 3.246 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.015 0.010 -1.065 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.143 1.942 1.113 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.934 1.359 -1.044 1.00 0.00 H new ATOM 211 N TYR A 74 3.245 2.214 5.171 1.00 0.00 N ATOM 212 CA TYR A 74 2.857 3.627 5.446 1.00 0.00 C ATOM 213 C TYR A 74 4.112 4.470 5.678 1.00 0.00 C ATOM 214 O TYR A 74 4.074 5.683 5.606 1.00 0.00 O ATOM 215 CB TYR A 74 1.950 3.694 6.677 1.00 0.00 C ATOM 216 CG TYR A 74 0.556 3.249 6.307 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.183 3.974 5.364 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.000 2.115 6.909 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.476 3.564 5.023 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.295 1.705 6.569 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.033 2.430 5.625 1.00 0.00 C ATOM 222 OH TYR A 74 -3.310 2.028 5.289 1.00 0.00 O ATOM 0 H TYR A 74 2.874 1.524 5.824 1.00 0.00 H new ATOM 0 HA TYR A 74 2.313 4.020 4.587 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.347 3.058 7.468 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.926 4.711 7.068 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.246 4.850 4.900 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.570 1.556 7.636 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.045 4.123 4.295 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.724 0.830 7.034 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.544 1.223 5.797 1.00 0.00 H new ATOM 232 N GLU A 75 5.226 3.847 5.944 1.00 0.00 N ATOM 233 CA GLU A 75 6.475 4.628 6.165 1.00 0.00 C ATOM 234 C GLU A 75 6.998 5.137 4.821 1.00 0.00 C ATOM 235 O GLU A 75 7.987 5.840 4.752 1.00 0.00 O ATOM 236 CB GLU A 75 7.530 3.727 6.810 1.00 0.00 C ATOM 237 CG GLU A 75 8.164 4.451 7.999 1.00 0.00 C ATOM 238 CD GLU A 75 7.119 4.637 9.100 1.00 0.00 C ATOM 239 OE1 GLU A 75 6.300 3.749 9.267 1.00 0.00 O ATOM 240 OE2 GLU A 75 7.155 5.664 9.757 1.00 0.00 O ATOM 0 H GLU A 75 5.326 2.835 6.018 1.00 0.00 H new ATOM 0 HA GLU A 75 6.266 5.473 6.821 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.073 2.794 7.141 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.296 3.466 6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 75 9.010 3.877 8.379 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.552 5.420 7.684 1.00 0.00 H new ATOM 247 N LEU A 76 6.344 4.780 3.749 1.00 0.00 N ATOM 248 CA LEU A 76 6.808 5.236 2.408 1.00 0.00 C ATOM 249 C LEU A 76 6.073 6.527 2.013 1.00 0.00 C ATOM 250 O LEU A 76 4.948 6.747 2.416 1.00 0.00 O ATOM 251 CB LEU A 76 6.495 4.153 1.374 1.00 0.00 C ATOM 252 CG LEU A 76 7.406 2.944 1.598 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.972 1.803 0.677 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.856 3.326 1.287 1.00 0.00 C ATOM 0 H LEU A 76 5.510 4.193 3.744 1.00 0.00 H new ATOM 0 HA LEU A 76 7.881 5.424 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.450 3.852 1.454 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.638 4.546 0.367 1.00 0.00 H new ATOM 0 HG LEU A 76 7.332 2.624 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.620 0.941 0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.941 1.528 0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.045 2.126 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.502 2.463 1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.933 3.648 0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.167 4.139 1.943 1.00 0.00 H new ATOM 266 N PRO A 77 6.689 7.367 1.210 1.00 0.00 N ATOM 267 CA PRO A 77 6.051 8.631 0.747 1.00 0.00 C ATOM 268 C PRO A 77 4.682 8.379 0.108 1.00 0.00 C ATOM 269 O PRO A 77 4.383 7.289 -0.336 1.00 0.00 O ATOM 270 CB PRO A 77 7.007 9.195 -0.305 1.00 0.00 C ATOM 271 CG PRO A 77 8.305 8.475 -0.145 1.00 0.00 C ATOM 272 CD PRO A 77 8.050 7.207 0.674 1.00 0.00 C ATOM 0 HA PRO A 77 5.883 9.309 1.583 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.606 9.049 -1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.142 10.268 -0.168 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.721 8.221 -1.120 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.034 9.112 0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.127 6.314 0.053 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.780 7.102 1.476 1.00 0.00 H new ATOM 280 N GLU A 78 3.852 9.383 0.053 1.00 0.00 N ATOM 281 CA GLU A 78 2.503 9.213 -0.559 1.00 0.00 C ATOM 282 C GLU A 78 2.643 8.842 -2.039 1.00 0.00 C ATOM 283 O GLU A 78 2.038 7.898 -2.509 1.00 0.00 O ATOM 284 CB GLU A 78 1.723 10.523 -0.441 1.00 0.00 C ATOM 285 CG GLU A 78 2.241 11.327 0.754 1.00 0.00 C ATOM 286 CD GLU A 78 2.412 10.402 1.961 1.00 0.00 C ATOM 287 OE1 GLU A 78 1.683 9.428 2.046 1.00 0.00 O ATOM 288 OE2 GLU A 78 3.270 10.685 2.781 1.00 0.00 O ATOM 0 H GLU A 78 4.050 10.319 0.407 1.00 0.00 H new ATOM 0 HA GLU A 78 1.972 8.417 -0.037 1.00 0.00 H new ATOM 0 HB2 GLU A 78 1.830 11.105 -1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.660 10.315 -0.318 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.193 11.795 0.505 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.544 12.130 0.994 1.00 0.00 H new ATOM 295 N ALA A 79 3.426 9.576 -2.782 1.00 0.00 N ATOM 296 CA ALA A 79 3.588 9.257 -4.231 1.00 0.00 C ATOM 297 C ALA A 79 3.915 7.771 -4.390 1.00 0.00 C ATOM 298 O ALA A 79 3.465 7.120 -5.313 1.00 0.00 O ATOM 299 CB ALA A 79 4.720 10.100 -4.821 1.00 0.00 C ATOM 0 H ALA A 79 3.959 10.380 -2.451 1.00 0.00 H new ATOM 0 HA ALA A 79 2.661 9.483 -4.759 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.836 9.865 -5.879 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.483 11.158 -4.708 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.650 9.879 -4.296 1.00 0.00 H new ATOM 305 N VAL A 80 4.675 7.224 -3.482 1.00 0.00 N ATOM 306 CA VAL A 80 5.015 5.776 -3.565 1.00 0.00 C ATOM 307 C VAL A 80 3.803 4.963 -3.112 1.00 0.00 C ATOM 308 O VAL A 80 3.513 3.904 -3.635 1.00 0.00 O ATOM 309 CB VAL A 80 6.202 5.479 -2.646 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.368 3.966 -2.497 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.476 6.074 -3.252 1.00 0.00 C ATOM 0 H VAL A 80 5.076 7.718 -2.685 1.00 0.00 H new ATOM 0 HA VAL A 80 5.279 5.512 -4.589 1.00 0.00 H new ATOM 0 HB VAL A 80 6.022 5.922 -1.666 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.214 3.755 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.461 3.541 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.548 3.522 -3.476 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.323 5.863 -2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.655 5.630 -4.232 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.359 7.153 -3.358 1.00 0.00 H new ATOM 321 N GLN A 81 3.088 5.466 -2.148 1.00 0.00 N ATOM 322 CA GLN A 81 1.881 4.753 -1.650 1.00 0.00 C ATOM 323 C GLN A 81 0.870 4.611 -2.791 1.00 0.00 C ATOM 324 O GLN A 81 0.308 3.557 -3.015 1.00 0.00 O ATOM 325 CB GLN A 81 1.257 5.571 -0.516 1.00 0.00 C ATOM 326 CG GLN A 81 0.104 4.788 0.115 1.00 0.00 C ATOM 327 CD GLN A 81 0.235 4.832 1.638 1.00 0.00 C ATOM 328 OE1 GLN A 81 -0.741 5.021 2.338 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.407 4.663 2.185 1.00 0.00 N ATOM 0 H GLN A 81 3.290 6.349 -1.679 1.00 0.00 H new ATOM 0 HA GLN A 81 2.157 3.764 -1.285 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.010 5.798 0.238 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.894 6.524 -0.900 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.851 5.215 -0.192 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.118 3.755 -0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.226 4.504 1.598 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.505 4.689 3.200 1.00 0.00 H new ATOM 338 N LYS A 82 0.628 5.676 -3.506 1.00 0.00 N ATOM 339 CA LYS A 82 -0.351 5.632 -4.628 1.00 0.00 C ATOM 340 C LYS A 82 0.136 4.687 -5.730 1.00 0.00 C ATOM 341 O LYS A 82 -0.601 3.846 -6.203 1.00 0.00 O ATOM 342 CB LYS A 82 -0.512 7.037 -5.214 1.00 0.00 C ATOM 343 CG LYS A 82 -1.617 7.789 -4.466 1.00 0.00 C ATOM 344 CD LYS A 82 -1.176 8.046 -3.023 1.00 0.00 C ATOM 345 CE LYS A 82 -2.094 9.093 -2.391 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.577 8.600 -1.070 1.00 0.00 N ATOM 0 H LYS A 82 1.071 6.583 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.305 5.270 -4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.428 7.583 -5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.757 6.973 -6.274 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.830 8.734 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.539 7.207 -4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.213 7.120 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.143 8.392 -3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.558 10.034 -2.266 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.941 9.293 -3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -3.201 9.312 -0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -3.103 7.713 -1.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.764 8.430 -0.444 1.00 0.00 H new ATOM 360 N GLU A 83 1.360 4.825 -6.161 1.00 0.00 N ATOM 361 CA GLU A 83 1.862 3.935 -7.247 1.00 0.00 C ATOM 362 C GLU A 83 1.779 2.472 -6.804 1.00 0.00 C ATOM 363 O GLU A 83 1.409 1.602 -7.571 1.00 0.00 O ATOM 364 CB GLU A 83 3.313 4.290 -7.580 1.00 0.00 C ATOM 365 CG GLU A 83 3.367 5.680 -8.217 1.00 0.00 C ATOM 366 CD GLU A 83 4.772 5.942 -8.760 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.689 6.028 -7.959 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.909 6.052 -9.967 1.00 0.00 O ATOM 0 H GLU A 83 2.030 5.510 -5.812 1.00 0.00 H new ATOM 0 HA GLU A 83 1.244 4.076 -8.134 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.920 4.270 -6.675 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.732 3.550 -8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.636 5.750 -9.023 1.00 0.00 H new ATOM 0 HG3 GLU A 83 3.104 6.439 -7.480 1.00 0.00 H new ATOM 375 N LEU A 84 2.109 2.186 -5.576 1.00 0.00 N ATOM 376 CA LEU A 84 2.037 0.773 -5.113 1.00 0.00 C ATOM 377 C LEU A 84 0.570 0.363 -4.974 1.00 0.00 C ATOM 378 O LEU A 84 0.205 -0.761 -5.251 1.00 0.00 O ATOM 379 CB LEU A 84 2.760 0.628 -3.771 1.00 0.00 C ATOM 380 CG LEU A 84 4.263 0.843 -3.980 1.00 0.00 C ATOM 381 CD1 LEU A 84 4.984 0.816 -2.632 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.819 -0.269 -4.873 1.00 0.00 C ATOM 0 H LEU A 84 2.422 2.862 -4.879 1.00 0.00 H new ATOM 0 HA LEU A 84 2.523 0.123 -5.840 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.373 1.354 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.577 -0.361 -3.351 1.00 0.00 H new ATOM 0 HG LEU A 84 4.423 1.811 -4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.052 0.969 -2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.593 1.608 -1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.822 -0.149 -2.152 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.888 -0.116 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.653 -1.235 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.312 -0.249 -5.838 1.00 0.00 H new ATOM 394 N LEU A 85 -0.279 1.265 -4.559 1.00 0.00 N ATOM 395 CA LEU A 85 -1.720 0.913 -4.424 1.00 0.00 C ATOM 396 C LEU A 85 -2.325 0.750 -5.823 1.00 0.00 C ATOM 397 O LEU A 85 -3.161 -0.101 -6.050 1.00 0.00 O ATOM 398 CB LEU A 85 -2.460 2.021 -3.667 1.00 0.00 C ATOM 399 CG LEU A 85 -2.076 1.982 -2.184 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.494 3.291 -1.515 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.786 0.817 -1.491 1.00 0.00 C ATOM 0 H LEU A 85 -0.038 2.224 -4.309 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.818 -0.019 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.210 2.993 -4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.537 1.892 -3.777 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.997 1.850 -2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.221 3.264 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.987 4.125 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.573 3.419 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.508 0.796 -0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.865 0.944 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.492 -0.121 -1.962 1.00 0.00 H new ATOM 413 N ALA A 86 -1.902 1.553 -6.764 1.00 0.00 N ATOM 414 CA ALA A 86 -2.448 1.432 -8.146 1.00 0.00 C ATOM 415 C ALA A 86 -2.083 0.055 -8.703 1.00 0.00 C ATOM 416 O ALA A 86 -2.843 -0.559 -9.426 1.00 0.00 O ATOM 417 CB ALA A 86 -1.843 2.520 -9.034 1.00 0.00 C ATOM 0 H ALA A 86 -1.204 2.285 -6.635 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.532 1.549 -8.127 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.243 2.430 -10.044 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.094 3.501 -8.630 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.759 2.406 -9.062 1.00 0.00 H new ATOM 423 N GLU A 87 -0.928 -0.443 -8.350 1.00 0.00 N ATOM 424 CA GLU A 87 -0.520 -1.792 -8.835 1.00 0.00 C ATOM 425 C GLU A 87 -1.340 -2.847 -8.089 1.00 0.00 C ATOM 426 O GLU A 87 -1.761 -3.840 -8.653 1.00 0.00 O ATOM 427 CB GLU A 87 0.970 -2.005 -8.564 1.00 0.00 C ATOM 428 CG GLU A 87 1.346 -3.456 -8.871 1.00 0.00 C ATOM 429 CD GLU A 87 2.835 -3.535 -9.211 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.615 -2.901 -8.520 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.171 -4.227 -10.158 1.00 0.00 O ATOM 0 H GLU A 87 -0.251 0.026 -7.748 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.698 -1.875 -9.907 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.562 -1.327 -9.179 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.198 -1.772 -7.524 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.124 -4.090 -8.013 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.751 -3.829 -9.705 1.00 0.00 H new ATOM 438 N TRP A 88 -1.592 -2.622 -6.830 1.00 0.00 N ATOM 439 CA TRP A 88 -2.406 -3.591 -6.048 1.00 0.00 C ATOM 440 C TRP A 88 -3.828 -3.595 -6.605 1.00 0.00 C ATOM 441 O TRP A 88 -4.479 -4.618 -6.675 1.00 0.00 O ATOM 442 CB TRP A 88 -2.443 -3.158 -4.582 1.00 0.00 C ATOM 443 CG TRP A 88 -1.068 -3.200 -3.983 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.052 -3.677 -4.587 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.653 -2.746 -2.662 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.116 -3.550 -3.711 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.732 -2.979 -2.517 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.341 -2.161 -1.585 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.412 -2.646 -1.346 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.659 -1.823 -0.404 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.714 -2.065 -0.287 1.00 0.00 C ATOM 0 H TRP A 88 -1.268 -1.807 -6.309 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.970 -4.587 -6.121 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.848 -2.149 -4.506 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.110 -3.812 -4.021 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.103 -4.087 -5.585 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.069 -3.844 -3.924 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.401 -1.970 -1.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.472 -2.837 -1.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.197 -1.374 0.418 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.233 -1.802 0.623 1.00 0.00 H new ATOM 462 N LYS A 89 -4.313 -2.450 -7.002 1.00 0.00 N ATOM 463 CA LYS A 89 -5.692 -2.376 -7.556 1.00 0.00 C ATOM 464 C LYS A 89 -5.748 -3.127 -8.886 1.00 0.00 C ATOM 465 O LYS A 89 -6.714 -3.802 -9.183 1.00 0.00 O ATOM 466 CB LYS A 89 -6.077 -0.911 -7.776 1.00 0.00 C ATOM 467 CG LYS A 89 -7.588 -0.803 -7.986 1.00 0.00 C ATOM 468 CD LYS A 89 -7.935 0.609 -8.458 1.00 0.00 C ATOM 469 CE LYS A 89 -9.428 0.690 -8.773 1.00 0.00 C ATOM 470 NZ LYS A 89 -10.169 -0.287 -7.924 1.00 0.00 N ATOM 0 H LYS A 89 -3.812 -1.562 -6.966 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.391 -2.831 -6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.776 -0.312 -6.916 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.550 -0.512 -8.643 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.917 -1.536 -8.723 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.112 -1.027 -7.057 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.675 1.335 -7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.352 0.861 -9.344 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.795 1.700 -8.589 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.600 0.475 -9.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.192 -0.129 -8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.937 -1.255 -8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.895 -0.160 -6.929 1.00 0.00 H new