USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 1 LYS N :NH3+ 142:sc= 0.0311 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot -100:sc= 1.3 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.169 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 195 LYS NZ :NH3+ -175:sc= 0.853 (180deg=0.797) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.845 0.241 4.071 1.00 0.00 N ATOM 2 CA LYS A 1 -18.503 1.297 5.077 1.00 0.00 C ATOM 3 C LYS A 1 -18.091 2.595 4.359 1.00 0.00 C ATOM 4 O LYS A 1 -18.179 2.687 3.148 1.00 0.00 O ATOM 5 CB LYS A 1 -17.333 0.722 5.891 1.00 0.00 C ATOM 6 CG LYS A 1 -17.863 0.052 7.164 1.00 0.00 C ATOM 7 CD LYS A 1 -16.726 -0.705 7.858 1.00 0.00 C ATOM 8 CE LYS A 1 -17.255 -1.398 9.121 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.053 -1.686 9.958 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.505 -0.682 4.408 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.876 0.205 3.943 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.391 0.467 3.163 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.348 1.546 5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.782 -0.002 5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.634 1.517 6.152 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.277 0.803 7.837 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.672 -0.635 6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.301 -1.444 7.178 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.924 -0.014 8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.958 -0.758 9.653 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.787 -2.316 8.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.347 -2.160 10.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.404 -2.305 9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.570 -0.795 10.190 1.00 0.00 H new ATOM 22 N LYS A 2 -17.646 3.593 5.096 1.00 0.00 N ATOM 23 CA LYS A 2 -17.228 4.884 4.455 1.00 0.00 C ATOM 24 C LYS A 2 -16.014 4.653 3.538 1.00 0.00 C ATOM 25 O LYS A 2 -15.055 4.001 3.917 1.00 0.00 O ATOM 26 CB LYS A 2 -16.902 5.858 5.604 1.00 0.00 C ATOM 27 CG LYS A 2 -15.626 5.439 6.351 1.00 0.00 C ATOM 28 CD LYS A 2 -15.571 6.131 7.718 1.00 0.00 C ATOM 29 CE LYS A 2 -15.410 5.083 8.828 1.00 0.00 C ATOM 30 NZ LYS A 2 -13.938 4.891 9.006 1.00 0.00 N ATOM 0 H LYS A 2 -17.555 3.567 6.112 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.016 5.297 3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.778 6.865 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.739 5.893 6.302 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.609 4.357 6.480 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.747 5.704 5.764 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.739 6.834 7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.481 6.708 7.880 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.874 5.422 9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.895 4.146 8.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.767 4.186 9.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.521 4.559 8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.500 5.795 9.277 1.00 0.00 H new ATOM 44 N GLY A 171 -16.060 5.177 2.337 1.00 0.00 N ATOM 45 CA GLY A 171 -14.932 4.998 1.378 1.00 0.00 C ATOM 46 C GLY A 171 -15.233 3.830 0.430 1.00 0.00 C ATOM 47 O GLY A 171 -16.309 3.257 0.448 1.00 0.00 O ATOM 0 H GLY A 171 -16.841 5.727 1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -14.781 5.913 0.805 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -14.007 4.807 1.922 1.00 0.00 H new ATOM 51 N PHE A 172 -14.282 3.479 -0.395 1.00 0.00 N ATOM 52 CA PHE A 172 -14.476 2.349 -1.361 1.00 0.00 C ATOM 53 C PHE A 172 -13.998 1.031 -0.730 1.00 0.00 C ATOM 54 O PHE A 172 -12.939 0.995 -0.131 1.00 0.00 O ATOM 55 CB PHE A 172 -13.630 2.695 -2.593 1.00 0.00 C ATOM 56 CG PHE A 172 -14.184 3.927 -3.278 1.00 0.00 C ATOM 57 CD1 PHE A 172 -15.323 3.831 -4.088 1.00 0.00 C ATOM 58 CD2 PHE A 172 -13.554 5.165 -3.101 1.00 0.00 C ATOM 59 CE1 PHE A 172 -15.832 4.973 -4.718 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.063 6.305 -3.732 1.00 0.00 C ATOM 61 CZ PHE A 172 -15.202 6.210 -4.540 1.00 0.00 C ATOM 0 H PHE A 172 -13.368 3.930 -0.444 1.00 0.00 H new ATOM 0 HA PHE A 172 -15.525 2.220 -1.627 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -12.596 2.869 -2.296 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -13.625 1.855 -3.288 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -15.808 2.876 -4.226 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -12.675 5.240 -2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -16.711 4.899 -5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -13.577 7.260 -3.596 1.00 0.00 H new ATOM 0 HZ PHE A 172 -15.595 7.091 -5.026 1.00 0.00 H new ATOM 71 N PRO A 173 -14.792 -0.012 -0.877 1.00 0.00 N ATOM 72 CA PRO A 173 -14.429 -1.340 -0.302 1.00 0.00 C ATOM 73 C PRO A 173 -13.291 -2.004 -1.093 1.00 0.00 C ATOM 74 O PRO A 173 -12.830 -1.481 -2.094 1.00 0.00 O ATOM 75 CB PRO A 173 -15.725 -2.143 -0.405 1.00 0.00 C ATOM 76 CG PRO A 173 -16.488 -1.512 -1.523 1.00 0.00 C ATOM 77 CD PRO A 173 -16.085 -0.063 -1.580 1.00 0.00 C ATOM 0 HA PRO A 173 -14.058 -1.269 0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -15.522 -3.194 -0.611 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -16.288 -2.104 0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -16.267 -2.009 -2.467 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.561 -1.606 -1.357 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.991 0.283 -2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.825 0.574 -1.096 1.00 0.00 H new ATOM 85 N PHE A 174 -12.835 -3.150 -0.628 1.00 0.00 N ATOM 86 CA PHE A 174 -11.716 -3.904 -1.294 1.00 0.00 C ATOM 87 C PHE A 174 -10.404 -3.091 -1.306 1.00 0.00 C ATOM 88 O PHE A 174 -9.471 -3.436 -2.008 1.00 0.00 O ATOM 89 CB PHE A 174 -12.191 -4.220 -2.720 1.00 0.00 C ATOM 90 CG PHE A 174 -12.244 -5.718 -2.910 1.00 0.00 C ATOM 91 CD1 PHE A 174 -11.102 -6.411 -3.331 1.00 0.00 C ATOM 92 CD2 PHE A 174 -13.434 -6.413 -2.666 1.00 0.00 C ATOM 93 CE1 PHE A 174 -11.151 -7.799 -3.505 1.00 0.00 C ATOM 94 CE2 PHE A 174 -13.483 -7.801 -2.840 1.00 0.00 C ATOM 95 CZ PHE A 174 -12.341 -8.494 -3.259 1.00 0.00 C ATOM 0 H PHE A 174 -13.202 -3.605 0.208 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.490 -4.818 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -13.176 -3.785 -2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.514 -3.774 -3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -10.184 -5.875 -3.521 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -14.315 -5.878 -2.343 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.271 -8.334 -3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -14.401 -8.337 -2.651 1.00 0.00 H new ATOM 0 HZ PHE A 174 -12.378 -9.565 -3.392 1.00 0.00 H new ATOM 105 N SER A 175 -10.326 -2.027 -0.536 1.00 0.00 N ATOM 106 CA SER A 175 -9.086 -1.187 -0.482 1.00 0.00 C ATOM 107 C SER A 175 -8.219 -1.592 0.717 1.00 0.00 C ATOM 108 O SER A 175 -7.006 -1.488 0.673 1.00 0.00 O ATOM 109 CB SER A 175 -9.572 0.261 -0.350 1.00 0.00 C ATOM 110 OG SER A 175 -10.521 0.354 0.709 1.00 0.00 O ATOM 0 H SER A 175 -11.083 -1.702 0.066 1.00 0.00 H new ATOM 0 HA SER A 175 -8.467 -1.315 -1.370 1.00 0.00 H new ATOM 0 HB2 SER A 175 -8.728 0.922 -0.154 1.00 0.00 H new ATOM 0 HB3 SER A 175 -10.024 0.590 -1.286 1.00 0.00 H new ATOM 0 HG SER A 175 -11.428 0.355 0.337 1.00 0.00 H new ATOM 116 N ILE A 176 -8.845 -2.050 1.779 1.00 0.00 N ATOM 117 CA ILE A 176 -8.094 -2.477 3.007 1.00 0.00 C ATOM 118 C ILE A 176 -7.035 -3.540 2.659 1.00 0.00 C ATOM 119 O ILE A 176 -5.948 -3.518 3.202 1.00 0.00 O ATOM 120 CB ILE A 176 -9.158 -3.009 3.991 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.502 -3.359 5.336 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.858 -4.256 3.434 1.00 0.00 C ATOM 123 CD1 ILE A 176 -8.692 -2.202 6.320 1.00 0.00 C ATOM 0 H ILE A 176 -9.858 -2.147 1.847 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.541 -1.651 3.454 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.902 -2.225 4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -8.944 -4.270 5.741 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.440 -3.556 5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.601 -4.606 4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.349 -4.008 2.493 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.121 -5.041 3.263 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -8.226 -2.454 7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.229 -1.301 5.916 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.757 -2.026 6.473 1.00 0.00 H new ATOM 135 N PHE A 177 -7.336 -4.449 1.757 1.00 0.00 N ATOM 136 CA PHE A 177 -6.347 -5.500 1.363 1.00 0.00 C ATOM 137 C PHE A 177 -5.265 -4.878 0.470 1.00 0.00 C ATOM 138 O PHE A 177 -4.119 -5.278 0.522 1.00 0.00 O ATOM 139 CB PHE A 177 -7.139 -6.560 0.589 1.00 0.00 C ATOM 140 CG PHE A 177 -7.698 -7.579 1.553 1.00 0.00 C ATOM 141 CD1 PHE A 177 -6.919 -8.676 1.940 1.00 0.00 C ATOM 142 CD2 PHE A 177 -8.993 -7.426 2.061 1.00 0.00 C ATOM 143 CE1 PHE A 177 -7.435 -9.621 2.835 1.00 0.00 C ATOM 144 CE2 PHE A 177 -9.510 -8.371 2.957 1.00 0.00 C ATOM 145 CZ PHE A 177 -8.730 -9.467 3.343 1.00 0.00 C ATOM 0 H PHE A 177 -8.233 -4.505 1.275 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.850 -5.938 2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.949 -6.089 0.032 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.494 -7.050 -0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.920 -8.793 1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.594 -6.580 1.762 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -6.834 -10.468 3.133 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -10.509 -8.254 3.349 1.00 0.00 H new ATOM 0 HZ PHE A 177 -9.128 -10.195 4.034 1.00 0.00 H new ATOM 155 N LEU A 178 -5.624 -3.900 -0.335 1.00 0.00 N ATOM 156 CA LEU A 178 -4.627 -3.236 -1.227 1.00 0.00 C ATOM 157 C LEU A 178 -3.672 -2.414 -0.365 1.00 0.00 C ATOM 158 O LEU A 178 -2.472 -2.462 -0.542 1.00 0.00 O ATOM 159 CB LEU A 178 -5.429 -2.336 -2.182 1.00 0.00 C ATOM 160 CG LEU A 178 -4.910 -2.475 -3.620 1.00 0.00 C ATOM 161 CD1 LEU A 178 -3.398 -2.226 -3.669 1.00 0.00 C ATOM 162 CD2 LEU A 178 -5.212 -3.883 -4.144 1.00 0.00 C ATOM 0 H LEU A 178 -6.573 -3.535 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.034 -3.951 -1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.485 -2.605 -2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.353 -1.297 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 178 -5.411 -1.736 -4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -3.045 -2.328 -4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -3.183 -1.219 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -2.889 -2.953 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.842 -3.978 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.720 -4.621 -3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -6.289 -4.053 -4.131 1.00 0.00 H new ATOM 174 N LEU A 179 -4.211 -1.679 0.574 1.00 0.00 N ATOM 175 CA LEU A 179 -3.367 -0.850 1.487 1.00 0.00 C ATOM 176 C LEU A 179 -2.553 -1.796 2.374 1.00 0.00 C ATOM 177 O LEU A 179 -1.369 -1.591 2.568 1.00 0.00 O ATOM 178 CB LEU A 179 -4.339 0.000 2.322 1.00 0.00 C ATOM 179 CG LEU A 179 -4.570 1.380 1.685 1.00 0.00 C ATOM 180 CD1 LEU A 179 -3.254 2.158 1.602 1.00 0.00 C ATOM 181 CD2 LEU A 179 -5.160 1.226 0.277 1.00 0.00 C ATOM 0 H LEU A 179 -5.214 -1.617 0.749 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.672 -0.202 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.291 -0.522 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -3.942 0.125 3.329 1.00 0.00 H new ATOM 0 HG LEU A 179 -5.272 1.930 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -3.435 3.133 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.848 2.294 2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -2.540 1.602 0.994 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -5.318 2.212 -0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -4.470 0.658 -0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -6.112 0.699 0.337 1.00 0.00 H new ATOM 193 N ALA A 180 -3.175 -2.838 2.895 1.00 0.00 N ATOM 194 CA ALA A 180 -2.432 -3.816 3.754 1.00 0.00 C ATOM 195 C ALA A 180 -1.317 -4.445 2.909 1.00 0.00 C ATOM 196 O ALA A 180 -0.190 -4.569 3.357 1.00 0.00 O ATOM 197 CB ALA A 180 -3.453 -4.877 4.181 1.00 0.00 C ATOM 0 H ALA A 180 -4.164 -3.049 2.760 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.981 -3.350 4.630 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.964 -5.619 4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.260 -4.402 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.862 -5.366 3.296 1.00 0.00 H new ATOM 203 N LEU A 181 -1.632 -4.821 1.683 1.00 0.00 N ATOM 204 CA LEU A 181 -0.600 -5.425 0.781 1.00 0.00 C ATOM 205 C LEU A 181 0.458 -4.362 0.455 1.00 0.00 C ATOM 206 O LEU A 181 1.636 -4.661 0.421 1.00 0.00 O ATOM 207 CB LEU A 181 -1.345 -5.870 -0.486 1.00 0.00 C ATOM 208 CG LEU A 181 -0.389 -6.616 -1.426 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.987 -7.974 -1.807 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.168 -5.786 -2.695 1.00 0.00 C ATOM 0 H LEU A 181 -2.562 -4.733 1.273 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.090 -6.273 1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.181 -6.516 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.764 -5.002 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 181 0.563 -6.771 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.303 -8.498 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.143 -8.569 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.941 -7.823 -2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.511 -6.316 -3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.122 -5.629 -3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.265 -4.822 -2.428 1.00 0.00 H new ATOM 222 N LEU A 182 0.048 -3.126 0.226 1.00 0.00 N ATOM 223 CA LEU A 182 1.043 -2.044 -0.086 1.00 0.00 C ATOM 224 C LEU A 182 2.018 -1.878 1.090 1.00 0.00 C ATOM 225 O LEU A 182 3.200 -1.667 0.883 1.00 0.00 O ATOM 226 CB LEU A 182 0.235 -0.754 -0.305 1.00 0.00 C ATOM 227 CG LEU A 182 0.630 -0.080 -1.628 1.00 0.00 C ATOM 228 CD1 LEU A 182 2.138 0.189 -1.663 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.242 -0.984 -2.805 1.00 0.00 C ATOM 0 H LEU A 182 -0.927 -2.825 0.242 1.00 0.00 H new ATOM 0 HA LEU A 182 1.632 -2.286 -0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.830 -0.984 -0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.407 -0.067 0.524 1.00 0.00 H new ATOM 0 HG LEU A 182 0.102 0.870 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 182 2.401 0.667 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 182 2.410 0.845 -0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.678 -0.753 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.524 -0.503 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.761 -1.939 -2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.835 -1.154 -2.794 1.00 0.00 H new ATOM 241 N SER A 183 1.538 -1.988 2.313 1.00 0.00 N ATOM 242 CA SER A 183 2.441 -1.856 3.506 1.00 0.00 C ATOM 243 C SER A 183 3.482 -2.983 3.477 1.00 0.00 C ATOM 244 O SER A 183 4.634 -2.787 3.818 1.00 0.00 O ATOM 245 CB SER A 183 1.534 -1.978 4.737 1.00 0.00 C ATOM 246 OG SER A 183 2.287 -1.711 5.919 1.00 0.00 O ATOM 0 H SER A 183 0.558 -2.164 2.534 1.00 0.00 H new ATOM 0 HA SER A 183 2.981 -0.909 3.517 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.702 -1.278 4.658 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.105 -2.979 4.786 1.00 0.00 H new ATOM 0 HG SER A 183 1.704 -1.788 6.703 1.00 0.00 H new ATOM 252 N CYS A 184 3.067 -4.153 3.053 1.00 0.00 N ATOM 253 CA CYS A 184 3.995 -5.328 2.967 1.00 0.00 C ATOM 254 C CYS A 184 5.060 -5.117 1.872 1.00 0.00 C ATOM 255 O CYS A 184 6.036 -5.839 1.826 1.00 0.00 O ATOM 256 CB CYS A 184 3.109 -6.533 2.628 1.00 0.00 C ATOM 257 SG CYS A 184 3.621 -7.958 3.621 1.00 0.00 S ATOM 0 H CYS A 184 2.110 -4.347 2.758 1.00 0.00 H new ATOM 0 HA CYS A 184 4.536 -5.472 3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.063 -6.296 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.188 -6.769 1.567 1.00 0.00 H new ATOM 0 HG CYS A 184 2.869 -8.979 3.335 1.00 0.00 H new ATOM 263 N ILE A 185 4.886 -4.145 1.000 1.00 0.00 N ATOM 264 CA ILE A 185 5.889 -3.887 -0.084 1.00 0.00 C ATOM 265 C ILE A 185 6.838 -2.759 0.345 1.00 0.00 C ATOM 266 O ILE A 185 8.027 -2.809 0.095 1.00 0.00 O ATOM 267 CB ILE A 185 5.079 -3.471 -1.325 1.00 0.00 C ATOM 268 CG1 ILE A 185 4.032 -4.545 -1.659 1.00 0.00 C ATOM 269 CG2 ILE A 185 6.020 -3.299 -2.522 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.049 -4.014 -2.704 1.00 0.00 C ATOM 0 H ILE A 185 4.084 -3.515 0.996 1.00 0.00 H new ATOM 0 HA ILE A 185 6.498 -4.767 -0.291 1.00 0.00 H new ATOM 0 HB ILE A 185 4.574 -2.528 -1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 185 4.526 -5.441 -2.035 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.494 -4.833 -0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 185 5.443 -3.005 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 185 6.758 -2.529 -2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 185 6.530 -4.241 -2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.311 -4.783 -2.934 1.00 0.00 H new ATOM 0 HD12 ILE A 185 2.543 -3.131 -2.312 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.591 -3.749 -3.612 1.00 0.00 H new ATOM 282 N THR A 186 6.304 -1.750 0.986 1.00 0.00 N ATOM 283 CA THR A 186 7.132 -0.587 1.453 1.00 0.00 C ATOM 284 C THR A 186 8.015 -0.961 2.657 1.00 0.00 C ATOM 285 O THR A 186 9.104 -0.444 2.796 1.00 0.00 O ATOM 286 CB THR A 186 6.123 0.505 1.843 1.00 0.00 C ATOM 287 OG1 THR A 186 5.226 0.731 0.762 1.00 0.00 O ATOM 288 CG2 THR A 186 6.853 1.812 2.168 1.00 0.00 C ATOM 0 H THR A 186 5.312 -1.679 1.211 1.00 0.00 H new ATOM 0 HA THR A 186 7.816 -0.256 0.671 1.00 0.00 H new ATOM 0 HB THR A 186 5.571 0.174 2.723 1.00 0.00 H new ATOM 0 HG1 THR A 186 4.504 0.069 0.792 1.00 0.00 H new ATOM 0 HG21 THR A 186 6.126 2.576 2.442 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.539 1.649 2.999 1.00 0.00 H new ATOM 0 HG23 THR A 186 7.414 2.142 1.294 1.00 0.00 H new ATOM 296 N VAL A 187 7.568 -1.839 3.530 1.00 0.00 N ATOM 297 CA VAL A 187 8.410 -2.216 4.717 1.00 0.00 C ATOM 298 C VAL A 187 9.745 -2.865 4.281 1.00 0.00 C ATOM 299 O VAL A 187 10.791 -2.404 4.703 1.00 0.00 O ATOM 300 CB VAL A 187 7.552 -3.170 5.569 1.00 0.00 C ATOM 301 CG1 VAL A 187 8.416 -3.866 6.627 1.00 0.00 C ATOM 302 CG2 VAL A 187 6.456 -2.371 6.284 1.00 0.00 C ATOM 0 H VAL A 187 6.664 -2.308 3.473 1.00 0.00 H new ATOM 0 HA VAL A 187 8.694 -1.337 5.295 1.00 0.00 H new ATOM 0 HB VAL A 187 7.110 -3.918 4.911 1.00 0.00 H new ATOM 0 HG11 VAL A 187 7.795 -4.537 7.221 1.00 0.00 H new ATOM 0 HG12 VAL A 187 9.202 -4.440 6.135 1.00 0.00 H new ATOM 0 HG13 VAL A 187 8.867 -3.117 7.278 1.00 0.00 H new ATOM 0 HG21 VAL A 187 5.849 -3.046 6.887 1.00 0.00 H new ATOM 0 HG22 VAL A 187 6.914 -1.621 6.929 1.00 0.00 H new ATOM 0 HG23 VAL A 187 5.825 -1.877 5.545 1.00 0.00 H new ATOM 312 N PRO A 188 9.692 -3.902 3.462 1.00 0.00 N ATOM 313 CA PRO A 188 10.948 -4.574 3.005 1.00 0.00 C ATOM 314 C PRO A 188 11.750 -3.741 1.986 1.00 0.00 C ATOM 315 O PRO A 188 12.868 -4.098 1.659 1.00 0.00 O ATOM 316 CB PRO A 188 10.456 -5.874 2.374 1.00 0.00 C ATOM 317 CG PRO A 188 9.053 -5.592 1.953 1.00 0.00 C ATOM 318 CD PRO A 188 8.503 -4.550 2.887 1.00 0.00 C ATOM 0 HA PRO A 188 11.640 -4.723 3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.074 -6.158 1.522 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.496 -6.698 3.086 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.026 -5.237 0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.451 -6.500 1.993 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.878 -3.832 2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 188 7.883 -5.000 3.662 1.00 0.00 H new ATOM 326 N VAL A 189 11.212 -2.651 1.485 1.00 0.00 N ATOM 327 CA VAL A 189 11.972 -1.820 0.490 1.00 0.00 C ATOM 328 C VAL A 189 13.229 -1.199 1.128 1.00 0.00 C ATOM 329 O VAL A 189 14.215 -0.965 0.451 1.00 0.00 O ATOM 330 CB VAL A 189 10.984 -0.758 -0.036 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.987 0.504 0.834 1.00 0.00 C ATOM 332 CG2 VAL A 189 11.375 -0.375 -1.466 1.00 0.00 C ATOM 0 H VAL A 189 10.283 -2.301 1.720 1.00 0.00 H new ATOM 0 HA VAL A 189 12.343 -2.425 -0.337 1.00 0.00 H new ATOM 0 HB VAL A 189 9.983 -1.188 -0.008 1.00 0.00 H new ATOM 0 HG11 VAL A 189 10.278 1.226 0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.699 0.244 1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.986 0.940 0.839 1.00 0.00 H new ATOM 0 HG21 VAL A 189 10.681 0.375 -1.844 1.00 0.00 H new ATOM 0 HG22 VAL A 189 12.386 0.031 -1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 189 11.336 -1.259 -2.103 1.00 0.00 H new ATOM 342 N SER A 190 13.199 -0.944 2.415 1.00 0.00 N ATOM 343 CA SER A 190 14.389 -0.349 3.112 1.00 0.00 C ATOM 344 C SER A 190 15.574 -1.318 3.042 1.00 0.00 C ATOM 345 O SER A 190 16.708 -0.915 2.855 1.00 0.00 O ATOM 346 CB SER A 190 13.959 -0.123 4.563 1.00 0.00 C ATOM 347 OG SER A 190 13.096 1.006 4.623 1.00 0.00 O ATOM 0 H SER A 190 12.396 -1.123 3.018 1.00 0.00 H new ATOM 0 HA SER A 190 14.707 0.584 2.647 1.00 0.00 H new ATOM 0 HB2 SER A 190 13.449 -1.007 4.946 1.00 0.00 H new ATOM 0 HB3 SER A 190 14.833 0.038 5.193 1.00 0.00 H new ATOM 0 HG SER A 190 12.816 1.155 5.550 1.00 0.00 H new ATOM 353 N ALA A 191 15.300 -2.594 3.182 1.00 0.00 N ATOM 354 CA ALA A 191 16.379 -3.633 3.119 1.00 0.00 C ATOM 355 C ALA A 191 17.003 -3.655 1.719 1.00 0.00 C ATOM 356 O ALA A 191 18.187 -3.886 1.572 1.00 0.00 O ATOM 357 CB ALA A 191 15.694 -4.967 3.432 1.00 0.00 C ATOM 0 H ALA A 191 14.363 -2.964 3.339 1.00 0.00 H new ATOM 0 HA ALA A 191 17.184 -3.429 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.430 -5.770 3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.247 -4.922 4.425 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.917 -5.159 2.692 1.00 0.00 H new ATOM 363 N ALA A 192 16.208 -3.405 0.706 1.00 0.00 N ATOM 364 CA ALA A 192 16.720 -3.391 -0.704 1.00 0.00 C ATOM 365 C ALA A 192 17.748 -2.262 -0.891 1.00 0.00 C ATOM 366 O ALA A 192 18.650 -2.381 -1.697 1.00 0.00 O ATOM 367 CB ALA A 192 15.493 -3.161 -1.591 1.00 0.00 C ATOM 0 H ALA A 192 15.212 -3.207 0.797 1.00 0.00 H new ATOM 0 HA ALA A 192 17.225 -4.323 -0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 192 15.799 -3.140 -2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.777 -3.969 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 192 15.028 -2.210 -1.330 1.00 0.00 H new ATOM 373 N GLN A 193 17.629 -1.178 -0.152 1.00 0.00 N ATOM 374 CA GLN A 193 18.614 -0.057 -0.289 1.00 0.00 C ATOM 375 C GLN A 193 19.842 -0.307 0.605 1.00 0.00 C ATOM 376 O GLN A 193 20.898 0.243 0.360 1.00 0.00 O ATOM 377 CB GLN A 193 17.875 1.214 0.144 1.00 0.00 C ATOM 378 CG GLN A 193 18.440 2.416 -0.622 1.00 0.00 C ATOM 379 CD GLN A 193 17.581 3.657 -0.364 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.382 3.630 -0.557 1.00 0.00 O ATOM 381 NE2 GLN A 193 18.142 4.755 0.065 1.00 0.00 N ATOM 0 H GLN A 193 16.893 -1.024 0.537 1.00 0.00 H new ATOM 0 HA GLN A 193 18.980 0.030 -1.312 1.00 0.00 H new ATOM 0 HB2 GLN A 193 16.808 1.112 -0.052 1.00 0.00 H new ATOM 0 HB3 GLN A 193 17.989 1.366 1.217 1.00 0.00 H new ATOM 0 HG2 GLN A 193 19.468 2.605 -0.311 1.00 0.00 H new ATOM 0 HG3 GLN A 193 18.465 2.197 -1.690 1.00 0.00 H new ATOM 0 HE21 GLN A 193 19.148 4.783 0.229 1.00 0.00 H new ATOM 0 HE22 GLN A 193 17.574 5.585 0.236 1.00 0.00 H new ATOM 390 N VAL A 194 19.716 -1.124 1.630 1.00 0.00 N ATOM 391 CA VAL A 194 20.877 -1.411 2.536 1.00 0.00 C ATOM 392 C VAL A 194 21.644 -2.629 2.009 1.00 0.00 C ATOM 393 O VAL A 194 22.842 -2.582 1.808 1.00 0.00 O ATOM 394 CB VAL A 194 20.275 -1.703 3.922 1.00 0.00 C ATOM 395 CG1 VAL A 194 21.394 -1.955 4.935 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.439 -0.510 4.396 1.00 0.00 C ATOM 0 H VAL A 194 18.852 -1.606 1.878 1.00 0.00 H new ATOM 0 HA VAL A 194 21.576 -0.576 2.586 1.00 0.00 H new ATOM 0 HB VAL A 194 19.641 -2.586 3.844 1.00 0.00 H new ATOM 0 HG11 VAL A 194 20.960 -2.161 5.913 1.00 0.00 H new ATOM 0 HG12 VAL A 194 21.989 -2.810 4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 194 22.032 -1.073 4.999 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.018 -0.728 5.378 1.00 0.00 H new ATOM 0 HG22 VAL A 194 20.072 0.375 4.461 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.631 -0.327 3.687 1.00 0.00 H new ATOM 406 N LYS A 195 20.935 -3.705 1.792 1.00 0.00 N ATOM 407 CA LYS A 195 21.560 -4.963 1.275 1.00 0.00 C ATOM 408 C LYS A 195 21.458 -5.020 -0.258 1.00 0.00 C ATOM 409 O LYS A 195 20.376 -4.802 -0.784 1.00 0.00 O ATOM 410 CB LYS A 195 20.767 -6.110 1.917 1.00 0.00 C ATOM 411 CG LYS A 195 21.443 -7.452 1.606 1.00 0.00 C ATOM 412 CD LYS A 195 20.706 -8.152 0.457 1.00 0.00 C ATOM 413 CE LYS A 195 21.711 -8.876 -0.450 1.00 0.00 C ATOM 414 NZ LYS A 195 21.899 -7.997 -1.642 1.00 0.00 N ATOM 415 OXT LYS A 195 22.469 -5.291 -0.882 1.00 0.00 O ATOM 0 H LYS A 195 19.930 -3.768 1.954 1.00 0.00 H new ATOM 0 HA LYS A 195 22.620 -5.023 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.709 -5.964 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.744 -6.112 1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 195 22.486 -7.290 1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 195 21.438 -8.086 2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 195 19.986 -8.866 0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 195 20.142 -7.421 -0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 195 22.656 -9.039 0.067 1.00 0.00 H new ATOM 0 HE3 LYS A 195 21.336 -9.856 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 22.508 -8.477 -2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 20.975 -7.796 -2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 22.345 -7.105 -1.348 1.00 0.00 H new TER 429 LYS A 195