USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 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 31:sc= 0.129 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 USER MOD Single : A 81 GLN :FLIP amide:sc= -5.13! C(o=-7.6!,f=-5.1!) USER MOD Single : A 82 LYS NZ :NH3+ -164:sc= -0.0055 (180deg=-0.21) USER MOD Single : A 89 LYS NZ :NH3+ -169:sc= -0.0129 (180deg=-0.228) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.872 -3.868 1.330 1.00 0.00 N ATOM 43 CA THR A 63 -5.263 -5.226 1.258 1.00 0.00 C ATOM 44 C THR A 63 -3.768 -5.101 0.961 1.00 0.00 C ATOM 45 O THR A 63 -3.368 -4.611 -0.076 1.00 0.00 O ATOM 46 CB THR A 63 -5.939 -6.028 0.142 1.00 0.00 C ATOM 47 OG1 THR A 63 -7.334 -6.104 0.398 1.00 0.00 O ATOM 48 CG2 THR A 63 -5.348 -7.438 0.097 1.00 0.00 C ATOM 0 HA THR A 63 -5.402 -5.737 2.211 1.00 0.00 H new ATOM 0 HB THR A 63 -5.771 -5.536 -0.816 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.624 -5.297 0.873 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.829 -8.009 -0.697 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.277 -7.378 -0.097 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.516 -7.934 1.053 1.00 0.00 H new ATOM 56 N PHE A 64 -2.939 -5.549 1.866 1.00 0.00 N ATOM 57 CA PHE A 64 -1.470 -5.465 1.640 1.00 0.00 C ATOM 58 C PHE A 64 -0.955 -6.837 1.169 1.00 0.00 C ATOM 59 O PHE A 64 -1.312 -7.851 1.735 1.00 0.00 O ATOM 60 CB PHE A 64 -0.772 -5.104 2.955 1.00 0.00 C ATOM 61 CG PHE A 64 -1.376 -3.845 3.530 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.043 -2.601 2.987 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.265 -3.924 4.607 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.600 -1.432 3.521 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.822 -2.757 5.142 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.489 -1.511 4.599 1.00 0.00 C ATOM 0 H PHE A 64 -3.218 -5.970 2.752 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.260 -4.705 0.888 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.872 -5.923 3.667 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.295 -4.960 2.783 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.356 -2.541 2.156 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.522 -4.886 5.026 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.344 -0.471 3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.508 -2.818 5.974 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.918 -0.610 5.012 1.00 0.00 H new ATOM 76 N PRO A 65 -0.111 -6.882 0.163 1.00 0.00 N ATOM 77 CA PRO A 65 0.454 -8.169 -0.337 1.00 0.00 C ATOM 78 C PRO A 65 0.960 -9.067 0.797 1.00 0.00 C ATOM 79 O PRO A 65 1.276 -8.608 1.877 1.00 0.00 O ATOM 80 CB PRO A 65 1.635 -7.735 -1.203 1.00 0.00 C ATOM 81 CG PRO A 65 1.316 -6.352 -1.662 1.00 0.00 C ATOM 82 CD PRO A 65 0.388 -5.732 -0.616 1.00 0.00 C ATOM 0 HA PRO A 65 -0.300 -8.752 -0.866 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.565 -7.754 -0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.766 -8.408 -2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.226 -5.762 -1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.835 -6.372 -2.640 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.922 -5.024 0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.430 -5.185 -1.085 1.00 0.00 H new ATOM 90 N SER A 66 1.049 -10.344 0.548 1.00 0.00 N ATOM 91 CA SER A 66 1.543 -11.291 1.588 1.00 0.00 C ATOM 92 C SER A 66 3.012 -10.995 1.911 1.00 0.00 C ATOM 93 O SER A 66 3.605 -11.643 2.752 1.00 0.00 O ATOM 94 CB SER A 66 1.425 -12.722 1.057 1.00 0.00 C ATOM 95 OG SER A 66 0.101 -13.193 1.265 1.00 0.00 O ATOM 0 H SER A 66 0.798 -10.777 -0.341 1.00 0.00 H new ATOM 0 HA SER A 66 0.946 -11.176 2.493 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.670 -12.749 -0.005 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.138 -13.371 1.566 1.00 0.00 H new ATOM 0 HG SER A 66 0.022 -14.108 0.924 1.00 0.00 H new ATOM 101 N ASP A 67 3.607 -10.038 1.247 1.00 0.00 N ATOM 102 CA ASP A 67 5.044 -9.724 1.518 1.00 0.00 C ATOM 103 C ASP A 67 5.211 -8.254 1.925 1.00 0.00 C ATOM 104 O ASP A 67 6.314 -7.745 1.965 1.00 0.00 O ATOM 105 CB ASP A 67 5.867 -9.993 0.256 1.00 0.00 C ATOM 106 CG ASP A 67 7.265 -10.474 0.650 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.352 -11.363 1.482 1.00 0.00 O ATOM 108 OD2 ASP A 67 8.226 -9.947 0.113 1.00 0.00 O ATOM 0 H ASP A 67 3.163 -9.462 0.532 1.00 0.00 H new ATOM 0 HA ASP A 67 5.391 -10.356 2.336 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.373 -10.744 -0.360 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.939 -9.086 -0.344 1.00 0.00 H new ATOM 113 N ILE A 68 4.137 -7.564 2.218 1.00 0.00 N ATOM 114 CA ILE A 68 4.260 -6.125 2.611 1.00 0.00 C ATOM 115 C ILE A 68 3.804 -5.911 4.056 1.00 0.00 C ATOM 116 O ILE A 68 2.724 -6.301 4.452 1.00 0.00 O ATOM 117 CB ILE A 68 3.393 -5.261 1.690 1.00 0.00 C ATOM 118 CG1 ILE A 68 4.033 -5.154 0.297 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.238 -3.863 2.295 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.443 -4.556 0.384 1.00 0.00 C ATOM 0 H ILE A 68 3.186 -7.931 2.203 1.00 0.00 H new ATOM 0 HA ILE A 68 5.308 -5.840 2.522 1.00 0.00 H new ATOM 0 HB ILE A 68 2.413 -5.727 1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.081 -6.142 -0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.410 -4.533 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.621 -3.249 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.762 -3.940 3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.220 -3.403 2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.873 -4.491 -0.615 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.389 -3.559 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.070 -5.192 1.008 1.00 0.00 H new ATOM 132 N ASP A 69 4.630 -5.269 4.833 1.00 0.00 N ATOM 133 CA ASP A 69 4.272 -4.990 6.254 1.00 0.00 C ATOM 134 C ASP A 69 3.531 -3.641 6.314 1.00 0.00 C ATOM 135 O ASP A 69 3.915 -2.701 5.647 1.00 0.00 O ATOM 136 CB ASP A 69 5.551 -4.922 7.091 1.00 0.00 C ATOM 137 CG ASP A 69 5.196 -4.685 8.560 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.978 -3.540 8.920 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.149 -5.654 9.301 1.00 0.00 O ATOM 0 H ASP A 69 5.545 -4.922 4.544 1.00 0.00 H new ATOM 0 HA ASP A 69 3.632 -5.779 6.649 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.114 -5.850 6.988 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.192 -4.119 6.728 1.00 0.00 H new ATOM 144 N PRO A 70 2.469 -3.541 7.085 1.00 0.00 N ATOM 145 CA PRO A 70 1.675 -2.277 7.189 1.00 0.00 C ATOM 146 C PRO A 70 2.463 -1.121 7.815 1.00 0.00 C ATOM 147 O PRO A 70 2.313 0.021 7.423 1.00 0.00 O ATOM 148 CB PRO A 70 0.480 -2.649 8.070 1.00 0.00 C ATOM 149 CG PRO A 70 0.877 -3.888 8.803 1.00 0.00 C ATOM 150 CD PRO A 70 1.912 -4.605 7.937 1.00 0.00 C ATOM 0 HA PRO A 70 1.390 -1.917 6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.243 -1.844 8.765 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.411 -2.822 7.466 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.295 -3.642 9.779 1.00 0.00 H new ATOM 0 HG3 PRO A 70 0.011 -4.527 8.978 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.685 -5.073 8.546 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.454 -5.394 7.341 1.00 0.00 H new ATOM 158 N GLN A 71 3.306 -1.398 8.769 1.00 0.00 N ATOM 159 CA GLN A 71 4.100 -0.301 9.393 1.00 0.00 C ATOM 160 C GLN A 71 5.221 0.111 8.438 1.00 0.00 C ATOM 161 O GLN A 71 5.668 1.240 8.445 1.00 0.00 O ATOM 162 CB GLN A 71 4.696 -0.778 10.721 1.00 0.00 C ATOM 163 CG GLN A 71 3.567 -1.070 11.713 1.00 0.00 C ATOM 164 CD GLN A 71 4.083 -0.890 13.142 1.00 0.00 C ATOM 165 OE1 GLN A 71 4.126 0.213 13.651 1.00 0.00 O ATOM 166 NE2 GLN A 71 4.478 -1.935 13.817 1.00 0.00 N ATOM 0 H GLN A 71 3.480 -2.331 9.143 1.00 0.00 H new ATOM 0 HA GLN A 71 3.452 0.554 9.586 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.295 -1.675 10.562 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.363 -0.017 11.127 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.727 -0.400 11.531 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.200 -2.087 11.573 1.00 0.00 H new ATOM 0 HE21 GLN A 71 4.442 -2.861 13.391 1.00 0.00 H new ATOM 0 HE22 GLN A 71 4.822 -1.826 14.771 1.00 0.00 H new ATOM 175 N VAL A 72 5.672 -0.785 7.608 1.00 0.00 N ATOM 176 CA VAL A 72 6.753 -0.426 6.648 1.00 0.00 C ATOM 177 C VAL A 72 6.132 0.210 5.403 1.00 0.00 C ATOM 178 O VAL A 72 6.784 0.923 4.667 1.00 0.00 O ATOM 179 CB VAL A 72 7.533 -1.678 6.246 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.792 -1.270 5.479 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.936 -2.457 7.502 1.00 0.00 C ATOM 0 H VAL A 72 5.341 -1.748 7.552 1.00 0.00 H new ATOM 0 HA VAL A 72 7.434 0.280 7.122 1.00 0.00 H new ATOM 0 HB VAL A 72 6.906 -2.306 5.613 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.348 -2.162 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.509 -0.715 4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.417 -0.641 6.113 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.492 -3.349 7.214 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.562 -1.828 8.135 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.041 -2.749 8.052 1.00 0.00 H new ATOM 191 N PHE A 73 4.875 -0.048 5.155 1.00 0.00 N ATOM 192 CA PHE A 73 4.205 0.529 3.954 1.00 0.00 C ATOM 193 C PHE A 73 3.802 1.984 4.225 1.00 0.00 C ATOM 194 O PHE A 73 4.193 2.889 3.514 1.00 0.00 O ATOM 195 CB PHE A 73 2.953 -0.302 3.649 1.00 0.00 C ATOM 196 CG PHE A 73 2.425 0.039 2.278 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.203 -0.216 1.142 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.154 0.607 2.142 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.708 0.099 -0.130 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.659 0.923 0.872 1.00 0.00 C ATOM 201 CZ PHE A 73 1.436 0.668 -0.265 1.00 0.00 C ATOM 0 H PHE A 73 4.280 -0.638 5.737 1.00 0.00 H new ATOM 0 HA PHE A 73 4.888 0.508 3.105 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.191 -1.364 3.702 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.187 -0.109 4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.184 -0.655 1.246 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.554 0.802 3.019 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.308 -0.097 -1.007 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.322 1.363 0.769 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.054 0.910 -1.246 1.00 0.00 H new ATOM 211 N TYR A 74 3.013 2.217 5.239 1.00 0.00 N ATOM 212 CA TYR A 74 2.582 3.616 5.538 1.00 0.00 C ATOM 213 C TYR A 74 3.810 4.502 5.770 1.00 0.00 C ATOM 214 O TYR A 74 3.722 5.712 5.746 1.00 0.00 O ATOM 215 CB TYR A 74 1.689 3.640 6.781 1.00 0.00 C ATOM 216 CG TYR A 74 0.307 3.142 6.431 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.505 3.882 5.563 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.164 1.943 6.978 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.786 3.422 5.241 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.446 1.485 6.657 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.258 2.224 5.788 1.00 0.00 C ATOM 222 OH TYR A 74 -3.523 1.772 5.472 1.00 0.00 O ATOM 0 H TYR A 74 2.649 1.504 5.871 1.00 0.00 H new ATOM 0 HA TYR A 74 2.017 3.997 4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.122 3.016 7.563 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.630 4.654 7.178 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -0.142 4.808 5.142 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.462 1.372 7.648 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.411 3.992 4.570 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.810 0.560 7.080 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.762 2.073 4.571 1.00 0.00 H new ATOM 232 N GLU A 75 4.954 3.916 5.992 1.00 0.00 N ATOM 233 CA GLU A 75 6.179 4.735 6.220 1.00 0.00 C ATOM 234 C GLU A 75 6.762 5.175 4.875 1.00 0.00 C ATOM 235 O GLU A 75 7.749 5.881 4.819 1.00 0.00 O ATOM 236 CB GLU A 75 7.216 3.898 6.968 1.00 0.00 C ATOM 237 CG GLU A 75 8.060 4.812 7.854 1.00 0.00 C ATOM 238 CD GLU A 75 7.214 5.306 9.029 1.00 0.00 C ATOM 239 OE1 GLU A 75 6.057 4.928 9.099 1.00 0.00 O ATOM 240 OE2 GLU A 75 7.738 6.055 9.838 1.00 0.00 O ATOM 0 H GLU A 75 5.094 2.906 6.025 1.00 0.00 H new ATOM 0 HA GLU A 75 5.920 5.615 6.809 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.720 3.141 7.575 1.00 0.00 H new ATOM 0 HB3 GLU A 75 7.854 3.370 6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.934 4.274 8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.428 5.659 7.275 1.00 0.00 H new ATOM 247 N LEU A 76 6.168 4.759 3.792 1.00 0.00 N ATOM 248 CA LEU A 76 6.701 5.153 2.458 1.00 0.00 C ATOM 249 C LEU A 76 6.006 6.439 1.984 1.00 0.00 C ATOM 250 O LEU A 76 4.877 6.700 2.346 1.00 0.00 O ATOM 251 CB LEU A 76 6.435 4.029 1.457 1.00 0.00 C ATOM 252 CG LEU A 76 7.186 2.769 1.893 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.866 1.624 0.932 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.692 3.044 1.879 1.00 0.00 C ATOM 0 H LEU A 76 5.339 4.165 3.772 1.00 0.00 H new ATOM 0 HA LEU A 76 7.774 5.331 2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.366 3.826 1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.758 4.331 0.461 1.00 0.00 H new ATOM 0 HG LEU A 76 6.876 2.492 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.401 0.727 1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.794 1.429 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.174 1.899 -0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.228 2.147 2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 76 9.002 3.322 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.919 3.859 2.566 1.00 0.00 H new ATOM 266 N PRO A 77 6.667 7.236 1.173 1.00 0.00 N ATOM 267 CA PRO A 77 6.073 8.499 0.648 1.00 0.00 C ATOM 268 C PRO A 77 4.708 8.264 -0.008 1.00 0.00 C ATOM 269 O PRO A 77 4.386 7.168 -0.422 1.00 0.00 O ATOM 270 CB PRO A 77 7.071 8.995 -0.401 1.00 0.00 C ATOM 271 CG PRO A 77 8.356 8.279 -0.142 1.00 0.00 C ATOM 272 CD PRO A 77 8.042 7.028 0.681 1.00 0.00 C ATOM 0 HA PRO A 77 5.904 9.214 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.709 8.788 -1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.207 10.074 -0.326 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.837 8.006 -1.082 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.050 8.925 0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.112 6.126 0.073 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.744 6.911 1.507 1.00 0.00 H new ATOM 280 N GLU A 78 3.907 9.290 -0.105 1.00 0.00 N ATOM 281 CA GLU A 78 2.563 9.139 -0.732 1.00 0.00 C ATOM 282 C GLU A 78 2.713 8.744 -2.204 1.00 0.00 C ATOM 283 O GLU A 78 2.078 7.821 -2.669 1.00 0.00 O ATOM 284 CB GLU A 78 1.807 10.467 -0.642 1.00 0.00 C ATOM 285 CG GLU A 78 2.374 11.306 0.506 1.00 0.00 C ATOM 286 CD GLU A 78 1.350 12.366 0.915 1.00 0.00 C ATOM 287 OE1 GLU A 78 0.310 11.990 1.427 1.00 0.00 O ATOM 288 OE2 GLU A 78 1.627 13.537 0.713 1.00 0.00 O ATOM 0 H GLU A 78 4.127 10.230 0.224 1.00 0.00 H new ATOM 0 HA GLU A 78 2.010 8.361 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 78 1.896 11.012 -1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.745 10.282 -0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 78 2.611 10.666 1.356 1.00 0.00 H new ATOM 0 HG3 GLU A 78 3.304 11.783 0.197 1.00 0.00 H new ATOM 295 N ALA A 79 3.538 9.433 -2.943 1.00 0.00 N ATOM 296 CA ALA A 79 3.705 9.085 -4.385 1.00 0.00 C ATOM 297 C ALA A 79 4.073 7.604 -4.520 1.00 0.00 C ATOM 298 O ALA A 79 3.671 6.937 -5.453 1.00 0.00 O ATOM 299 CB ALA A 79 4.810 9.947 -4.995 1.00 0.00 C ATOM 0 H ALA A 79 4.101 10.217 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 79 2.769 9.272 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.931 9.692 -6.048 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.542 11.000 -4.905 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.746 9.765 -4.468 1.00 0.00 H new ATOM 305 N VAL A 80 4.818 7.079 -3.585 1.00 0.00 N ATOM 306 CA VAL A 80 5.193 5.638 -3.651 1.00 0.00 C ATOM 307 C VAL A 80 3.998 4.807 -3.191 1.00 0.00 C ATOM 308 O VAL A 80 3.730 3.736 -3.697 1.00 0.00 O ATOM 309 CB VAL A 80 6.384 5.375 -2.727 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.713 3.881 -2.728 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.596 6.164 -3.223 1.00 0.00 C ATOM 0 H VAL A 80 5.183 7.586 -2.779 1.00 0.00 H new ATOM 0 HA VAL A 80 5.468 5.369 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 80 6.134 5.690 -1.714 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.561 3.695 -2.070 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.849 3.318 -2.375 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.963 3.564 -3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.445 5.978 -2.566 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.845 5.849 -4.236 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.363 7.229 -3.221 1.00 0.00 H new ATOM 321 N GLN A 81 3.273 5.313 -2.234 1.00 0.00 N ATOM 322 CA GLN A 81 2.078 4.590 -1.725 1.00 0.00 C ATOM 323 C GLN A 81 1.042 4.482 -2.846 1.00 0.00 C ATOM 324 O GLN A 81 0.469 3.437 -3.082 1.00 0.00 O ATOM 325 CB GLN A 81 1.481 5.388 -0.562 1.00 0.00 C ATOM 326 CG GLN A 81 0.542 4.499 0.256 1.00 0.00 C ATOM 327 CD GLN A 81 1.156 4.255 1.636 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.569 5.269 2.343 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 1.263 3.129 2.074 1.00 0.00 N flip ATOM 0 H GLN A 81 3.460 6.206 -1.779 1.00 0.00 H new ATOM 0 HA GLN A 81 2.358 3.592 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.279 5.771 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.936 6.251 -0.944 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.433 4.976 0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.381 3.551 -0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.940 2.334 1.522 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.676 2.977 2.994 1.00 0.00 H new ATOM 338 N LYS A 82 0.791 5.568 -3.528 1.00 0.00 N ATOM 339 CA LYS A 82 -0.214 5.561 -4.630 1.00 0.00 C ATOM 340 C LYS A 82 0.229 4.620 -5.750 1.00 0.00 C ATOM 341 O LYS A 82 -0.531 3.797 -6.213 1.00 0.00 O ATOM 342 CB LYS A 82 -0.349 6.977 -5.196 1.00 0.00 C ATOM 343 CG LYS A 82 -1.499 7.705 -4.494 1.00 0.00 C ATOM 344 CD LYS A 82 -1.164 7.879 -3.012 1.00 0.00 C ATOM 345 CE LYS A 82 -2.274 8.683 -2.333 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.176 10.111 -2.744 1.00 0.00 N ATOM 0 H LYS A 82 1.244 6.468 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.170 5.218 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.582 7.526 -5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.534 6.934 -6.269 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.664 8.678 -4.957 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.424 7.138 -4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.061 6.905 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.208 8.391 -2.901 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -3.249 8.281 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.188 8.599 -1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.737 10.698 -2.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -1.181 10.414 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -2.541 10.220 -3.712 1.00 0.00 H new ATOM 360 N GLU A 83 1.446 4.742 -6.204 1.00 0.00 N ATOM 361 CA GLU A 83 1.912 3.854 -7.308 1.00 0.00 C ATOM 362 C GLU A 83 1.805 2.390 -6.877 1.00 0.00 C ATOM 363 O GLU A 83 1.379 1.539 -7.637 1.00 0.00 O ATOM 364 CB GLU A 83 3.368 4.177 -7.652 1.00 0.00 C ATOM 365 CG GLU A 83 3.444 5.548 -8.325 1.00 0.00 C ATOM 366 CD GLU A 83 3.192 5.391 -9.826 1.00 0.00 C ATOM 367 OE1 GLU A 83 3.904 4.621 -10.449 1.00 0.00 O ATOM 368 OE2 GLU A 83 2.292 6.044 -10.326 1.00 0.00 O ATOM 0 H GLU A 83 2.134 5.413 -5.862 1.00 0.00 H new ATOM 0 HA GLU A 83 1.286 4.020 -8.185 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.976 4.171 -6.747 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.774 3.412 -8.314 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.705 6.221 -7.889 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.423 5.996 -8.154 1.00 0.00 H new ATOM 375 N LEU A 84 2.175 2.084 -5.665 1.00 0.00 N ATOM 376 CA LEU A 84 2.083 0.672 -5.206 1.00 0.00 C ATOM 377 C LEU A 84 0.612 0.300 -5.026 1.00 0.00 C ATOM 378 O LEU A 84 0.200 -0.803 -5.331 1.00 0.00 O ATOM 379 CB LEU A 84 2.840 0.508 -3.888 1.00 0.00 C ATOM 380 CG LEU A 84 4.327 0.792 -4.123 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.061 0.851 -2.782 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.936 -0.317 -4.987 1.00 0.00 C ATOM 0 H LEU A 84 2.535 2.746 -4.977 1.00 0.00 H new ATOM 0 HA LEU A 84 2.531 0.011 -5.948 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.441 1.191 -3.138 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.707 -0.503 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 84 4.430 1.749 -4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.118 1.053 -2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.635 1.645 -2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.954 -0.103 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.994 -0.111 -5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.828 -1.275 -4.479 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.420 -0.355 -5.947 1.00 0.00 H new ATOM 394 N LEU A 85 -0.192 1.212 -4.552 1.00 0.00 N ATOM 395 CA LEU A 85 -1.637 0.904 -4.380 1.00 0.00 C ATOM 396 C LEU A 85 -2.279 0.754 -5.761 1.00 0.00 C ATOM 397 O LEU A 85 -3.126 -0.091 -5.973 1.00 0.00 O ATOM 398 CB LEU A 85 -2.317 2.041 -3.609 1.00 0.00 C ATOM 399 CG LEU A 85 -1.974 1.930 -2.119 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.266 3.260 -1.422 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.827 0.831 -1.475 1.00 0.00 C ATOM 0 H LEU A 85 0.089 2.153 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.755 -0.023 -3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -1.988 3.005 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.397 1.993 -3.748 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.917 1.685 -2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.021 3.177 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.663 4.048 -1.874 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.323 3.504 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.582 0.754 -0.416 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.883 1.078 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.624 -0.121 -1.965 1.00 0.00 H new ATOM 413 N ALA A 86 -1.876 1.559 -6.708 1.00 0.00 N ATOM 414 CA ALA A 86 -2.457 1.450 -8.075 1.00 0.00 C ATOM 415 C ALA A 86 -2.107 0.080 -8.660 1.00 0.00 C ATOM 416 O ALA A 86 -2.863 -0.493 -9.420 1.00 0.00 O ATOM 417 CB ALA A 86 -1.882 2.551 -8.969 1.00 0.00 C ATOM 0 H ALA A 86 -1.170 2.286 -6.593 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.540 1.562 -8.022 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.309 2.468 -9.968 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.128 3.526 -8.549 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.799 2.444 -9.027 1.00 0.00 H new ATOM 423 N GLU A 87 -0.975 -0.457 -8.293 1.00 0.00 N ATOM 424 CA GLU A 87 -0.588 -1.801 -8.812 1.00 0.00 C ATOM 425 C GLU A 87 -1.402 -2.869 -8.079 1.00 0.00 C ATOM 426 O GLU A 87 -1.783 -3.871 -8.651 1.00 0.00 O ATOM 427 CB GLU A 87 0.906 -2.042 -8.581 1.00 0.00 C ATOM 428 CG GLU A 87 1.357 -3.265 -9.383 1.00 0.00 C ATOM 429 CD GLU A 87 2.258 -2.816 -10.535 1.00 0.00 C ATOM 430 OE1 GLU A 87 1.726 -2.478 -11.580 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.464 -2.818 -10.352 1.00 0.00 O ATOM 0 H GLU A 87 -0.303 -0.025 -7.658 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.790 -1.851 -9.882 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.478 -1.165 -8.884 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.100 -2.198 -7.520 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.894 -3.959 -8.737 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.490 -3.798 -9.772 1.00 0.00 H new ATOM 438 N TRP A 88 -1.687 -2.656 -6.824 1.00 0.00 N ATOM 439 CA TRP A 88 -2.494 -3.650 -6.061 1.00 0.00 C ATOM 440 C TRP A 88 -3.922 -3.653 -6.610 1.00 0.00 C ATOM 441 O TRP A 88 -4.542 -4.686 -6.760 1.00 0.00 O ATOM 442 CB TRP A 88 -2.532 -3.256 -4.583 1.00 0.00 C ATOM 443 CG TRP A 88 -1.150 -3.243 -4.001 1.00 0.00 C ATOM 444 CD1 TRP A 88 -0.019 -3.671 -4.619 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.742 -2.781 -2.681 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.050 -3.504 -3.753 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.654 -2.957 -2.551 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.445 -2.233 -1.593 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.331 -2.601 -1.384 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.768 -1.873 -0.417 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.617 -2.056 -0.313 1.00 0.00 C ATOM 0 H TRP A 88 -1.396 -1.835 -6.293 1.00 0.00 H new ATOM 0 HA TRP A 88 -2.047 -4.639 -6.163 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.986 -2.271 -4.476 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.158 -3.957 -4.031 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.038 -4.074 -5.619 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.013 -3.755 -3.978 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.513 -2.088 -1.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.399 -2.745 -1.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.318 -1.453 0.412 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.133 -1.776 0.594 1.00 0.00 H new ATOM 462 N LYS A 89 -4.443 -2.495 -6.908 1.00 0.00 N ATOM 463 CA LYS A 89 -5.828 -2.402 -7.447 1.00 0.00 C ATOM 464 C LYS A 89 -5.859 -2.868 -8.903 1.00 0.00 C ATOM 465 O LYS A 89 -6.835 -3.431 -9.358 1.00 0.00 O ATOM 466 CB LYS A 89 -6.296 -0.947 -7.378 1.00 0.00 C ATOM 467 CG LYS A 89 -7.717 -0.838 -7.935 1.00 0.00 C ATOM 468 CD LYS A 89 -8.255 0.573 -7.691 1.00 0.00 C ATOM 469 CE LYS A 89 -9.753 0.607 -7.999 1.00 0.00 C ATOM 470 NZ LYS A 89 -9.973 0.283 -9.437 1.00 0.00 N ATOM 0 H LYS A 89 -3.963 -1.601 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.485 -3.037 -6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.271 -0.595 -6.347 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.621 -0.310 -7.949 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.718 -1.059 -9.002 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.364 -1.573 -7.456 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.079 0.867 -6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.727 1.289 -8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.281 -0.109 -7.369 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.160 1.592 -7.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.961 0.486 -9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.338 0.861 -10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.774 -0.725 -9.600 1.00 0.00 H new