USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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+ 138:sc= 0.0751 (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 -114:sc= 1.23 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 180:sc= 0 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.949 -6.067 -1.944 1.00 0.00 N ATOM 2 CA LYS A 1 -23.689 -4.623 -1.641 1.00 0.00 C ATOM 3 C LYS A 1 -22.558 -4.081 -2.531 1.00 0.00 C ATOM 4 O LYS A 1 -21.768 -4.836 -3.067 1.00 0.00 O ATOM 5 CB LYS A 1 -23.282 -4.574 -0.161 1.00 0.00 C ATOM 6 CG LYS A 1 -24.524 -4.379 0.718 1.00 0.00 C ATOM 7 CD LYS A 1 -24.304 -5.049 2.079 1.00 0.00 C ATOM 8 CE LYS A 1 -25.421 -4.644 3.053 1.00 0.00 C ATOM 9 NZ LYS A 1 -26.420 -5.754 3.013 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.093 -6.588 -1.055 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.800 -6.150 -2.536 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.134 -6.467 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 1 -24.567 -4.007 -1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.772 -5.497 0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -22.578 -3.759 0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -24.722 -3.316 0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -25.399 -4.807 0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.288 -6.133 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.335 -4.758 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.030 -4.507 4.061 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.875 -3.699 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -27.207 -5.536 3.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.784 -5.858 2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.965 -6.641 3.309 1.00 0.00 H new ATOM 22 N LYS A 2 -22.483 -2.778 -2.684 1.00 0.00 N ATOM 23 CA LYS A 2 -21.413 -2.159 -3.532 1.00 0.00 C ATOM 24 C LYS A 2 -20.614 -1.120 -2.727 1.00 0.00 C ATOM 25 O LYS A 2 -20.932 -0.833 -1.586 1.00 0.00 O ATOM 26 CB LYS A 2 -22.141 -1.504 -4.718 1.00 0.00 C ATOM 27 CG LYS A 2 -23.105 -0.405 -4.242 1.00 0.00 C ATOM 28 CD LYS A 2 -24.555 -0.869 -4.415 1.00 0.00 C ATOM 29 CE LYS A 2 -25.025 -0.573 -5.845 1.00 0.00 C ATOM 30 NZ LYS A 2 -26.339 -1.266 -5.993 1.00 0.00 N ATOM 0 H LYS A 2 -23.124 -2.112 -2.253 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.693 -2.902 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -21.411 -1.078 -5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.695 -2.262 -5.271 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -22.912 -0.169 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.937 0.509 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -24.632 -1.937 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -25.198 -0.359 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -25.128 0.500 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.305 -0.939 -6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -26.712 -1.102 -6.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -26.212 -2.287 -5.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -27.009 -0.893 -5.291 1.00 0.00 H new ATOM 44 N GLY A 171 -19.583 -0.562 -3.319 1.00 0.00 N ATOM 45 CA GLY A 171 -18.748 0.459 -2.611 1.00 0.00 C ATOM 46 C GLY A 171 -17.295 0.354 -3.086 1.00 0.00 C ATOM 47 O GLY A 171 -17.034 0.242 -4.271 1.00 0.00 O ATOM 0 H GLY A 171 -19.283 -0.773 -4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -19.134 1.459 -2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.801 0.303 -1.534 1.00 0.00 H new ATOM 51 N PHE A 172 -16.352 0.384 -2.173 1.00 0.00 N ATOM 52 CA PHE A 172 -14.910 0.284 -2.561 1.00 0.00 C ATOM 53 C PHE A 172 -14.257 -0.931 -1.874 1.00 0.00 C ATOM 54 O PHE A 172 -13.491 -0.773 -0.938 1.00 0.00 O ATOM 55 CB PHE A 172 -14.278 1.607 -2.104 1.00 0.00 C ATOM 56 CG PHE A 172 -13.307 2.101 -3.153 1.00 0.00 C ATOM 57 CD1 PHE A 172 -12.133 1.385 -3.419 1.00 0.00 C ATOM 58 CD2 PHE A 172 -13.584 3.277 -3.860 1.00 0.00 C ATOM 59 CE1 PHE A 172 -11.237 1.845 -4.392 1.00 0.00 C ATOM 60 CE2 PHE A 172 -12.687 3.737 -4.831 1.00 0.00 C ATOM 61 CZ PHE A 172 -11.514 3.022 -5.098 1.00 0.00 C ATOM 0 H PHE A 172 -16.521 0.474 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 172 -14.773 0.135 -3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.055 2.352 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -13.761 1.465 -1.155 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -11.919 0.478 -2.874 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.490 3.829 -3.656 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -10.332 1.292 -4.598 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -12.900 4.645 -5.375 1.00 0.00 H new ATOM 0 HZ PHE A 172 -10.823 3.378 -5.848 1.00 0.00 H new ATOM 71 N PRO A 173 -14.577 -2.114 -2.360 1.00 0.00 N ATOM 72 CA PRO A 173 -14.006 -3.362 -1.778 1.00 0.00 C ATOM 73 C PRO A 173 -12.554 -3.560 -2.238 1.00 0.00 C ATOM 74 O PRO A 173 -12.081 -2.883 -3.134 1.00 0.00 O ATOM 75 CB PRO A 173 -14.912 -4.463 -2.322 1.00 0.00 C ATOM 76 CG PRO A 173 -15.486 -3.913 -3.587 1.00 0.00 C ATOM 77 CD PRO A 173 -15.486 -2.411 -3.479 1.00 0.00 C ATOM 0 HA PRO A 173 -13.973 -3.348 -0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.350 -5.378 -2.510 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.698 -4.713 -1.610 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.896 -4.234 -4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.499 -4.285 -3.740 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.140 -1.948 -4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.488 -2.028 -3.287 1.00 0.00 H new ATOM 85 N PHE A 174 -11.854 -4.485 -1.613 1.00 0.00 N ATOM 86 CA PHE A 174 -10.419 -4.775 -1.956 1.00 0.00 C ATOM 87 C PHE A 174 -9.503 -3.561 -1.687 1.00 0.00 C ATOM 88 O PHE A 174 -8.338 -3.583 -2.039 1.00 0.00 O ATOM 89 CB PHE A 174 -10.400 -5.170 -3.442 1.00 0.00 C ATOM 90 CG PHE A 174 -9.306 -6.185 -3.697 1.00 0.00 C ATOM 91 CD1 PHE A 174 -9.548 -7.548 -3.479 1.00 0.00 C ATOM 92 CD2 PHE A 174 -8.050 -5.762 -4.153 1.00 0.00 C ATOM 93 CE1 PHE A 174 -8.535 -8.484 -3.716 1.00 0.00 C ATOM 94 CE2 PHE A 174 -7.039 -6.700 -4.391 1.00 0.00 C ATOM 95 CZ PHE A 174 -7.280 -8.061 -4.172 1.00 0.00 C ATOM 0 H PHE A 174 -12.228 -5.064 -0.861 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.031 -5.578 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.366 -5.586 -3.728 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.238 -4.286 -4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -10.515 -7.876 -3.128 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -7.862 -4.712 -4.321 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -8.721 -9.534 -3.547 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -6.072 -6.373 -4.744 1.00 0.00 H new ATOM 0 HZ PHE A 174 -6.499 -8.784 -4.354 1.00 0.00 H new ATOM 105 N SER A 175 -10.001 -2.512 -1.066 1.00 0.00 N ATOM 106 CA SER A 175 -9.147 -1.318 -0.778 1.00 0.00 C ATOM 107 C SER A 175 -8.383 -1.542 0.525 1.00 0.00 C ATOM 108 O SER A 175 -7.213 -1.219 0.627 1.00 0.00 O ATOM 109 CB SER A 175 -10.100 -0.120 -0.668 1.00 0.00 C ATOM 110 OG SER A 175 -11.121 -0.401 0.285 1.00 0.00 O ATOM 0 H SER A 175 -10.967 -2.435 -0.747 1.00 0.00 H new ATOM 0 HA SER A 175 -8.409 -1.143 -1.560 1.00 0.00 H new ATOM 0 HB2 SER A 175 -9.547 0.770 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 175 -10.546 0.092 -1.640 1.00 0.00 H new ATOM 0 HG SER A 175 -11.988 -0.453 -0.170 1.00 0.00 H new ATOM 116 N ILE A 176 -9.044 -2.105 1.509 1.00 0.00 N ATOM 117 CA ILE A 176 -8.367 -2.378 2.822 1.00 0.00 C ATOM 118 C ILE A 176 -7.227 -3.390 2.610 1.00 0.00 C ATOM 119 O ILE A 176 -6.198 -3.313 3.256 1.00 0.00 O ATOM 120 CB ILE A 176 -9.438 -2.915 3.795 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.080 -4.211 3.269 1.00 0.00 C ATOM 122 CG2 ILE A 176 -10.532 -1.863 3.993 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.532 -5.415 4.044 1.00 0.00 C ATOM 0 H ILE A 176 -10.023 -2.388 1.462 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.924 -1.474 3.240 1.00 0.00 H new ATOM 0 HB ILE A 176 -8.945 -3.132 4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.163 -4.160 3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -9.870 -4.326 2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -11.286 -2.247 4.681 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.093 -0.955 4.406 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -10.998 -1.637 3.034 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -9.990 -6.329 3.667 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.451 -5.470 3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.764 -5.302 5.103 1.00 0.00 H new ATOM 135 N PHE A 177 -7.403 -4.322 1.694 1.00 0.00 N ATOM 136 CA PHE A 177 -6.343 -5.333 1.405 1.00 0.00 C ATOM 137 C PHE A 177 -5.248 -4.670 0.560 1.00 0.00 C ATOM 138 O PHE A 177 -4.086 -4.993 0.697 1.00 0.00 O ATOM 139 CB PHE A 177 -7.042 -6.456 0.628 1.00 0.00 C ATOM 140 CG PHE A 177 -6.054 -7.551 0.285 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.331 -8.194 1.299 1.00 0.00 C ATOM 142 CD2 PHE A 177 -5.861 -7.923 -1.052 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.418 -9.205 0.977 1.00 0.00 C ATOM 144 CE2 PHE A 177 -4.949 -8.934 -1.373 1.00 0.00 C ATOM 145 CZ PHE A 177 -4.228 -9.575 -0.359 1.00 0.00 C ATOM 0 H PHE A 177 -8.248 -4.420 1.132 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.872 -5.726 2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.858 -6.866 1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.483 -6.056 -0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.479 -7.909 2.330 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -6.417 -7.429 -1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.861 -9.699 1.759 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -4.801 -9.220 -2.404 1.00 0.00 H new ATOM 0 HZ PHE A 177 -3.525 -10.356 -0.608 1.00 0.00 H new ATOM 155 N LEU A 178 -5.612 -3.737 -0.297 1.00 0.00 N ATOM 156 CA LEU A 178 -4.597 -3.038 -1.142 1.00 0.00 C ATOM 157 C LEU A 178 -3.643 -2.279 -0.222 1.00 0.00 C ATOM 158 O LEU A 178 -2.449 -2.282 -0.433 1.00 0.00 O ATOM 159 CB LEU A 178 -5.370 -2.073 -2.053 1.00 0.00 C ATOM 160 CG LEU A 178 -5.508 -2.678 -3.456 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.563 -1.902 -4.249 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.162 -2.593 -4.183 1.00 0.00 C ATOM 0 H LEU A 178 -6.574 -3.433 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.010 -3.730 -1.746 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.357 -1.875 -1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.850 -1.117 -2.109 1.00 0.00 H new ATOM 0 HG LEU A 178 -5.813 -3.721 -3.371 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -6.659 -2.333 -5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.522 -1.961 -3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.260 -0.858 -4.333 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.259 -3.023 -5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -3.858 -1.549 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -3.409 -3.146 -3.621 1.00 0.00 H new ATOM 174 N LEU A 179 -4.175 -1.651 0.799 1.00 0.00 N ATOM 175 CA LEU A 179 -3.324 -0.895 1.773 1.00 0.00 C ATOM 176 C LEU A 179 -2.575 -1.904 2.654 1.00 0.00 C ATOM 177 O LEU A 179 -1.383 -1.773 2.870 1.00 0.00 O ATOM 178 CB LEU A 179 -4.291 -0.041 2.606 1.00 0.00 C ATOM 179 CG LEU A 179 -4.260 1.409 2.114 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.031 1.526 0.797 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.910 2.317 3.164 1.00 0.00 C ATOM 0 H LEU A 179 -5.174 -1.630 1.002 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.583 -0.262 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.302 -0.440 2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.013 -0.083 3.659 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.225 1.712 1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -5.006 2.559 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -4.571 0.881 0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -6.066 1.221 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -4.889 3.350 2.815 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.943 2.009 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.361 2.239 4.102 1.00 0.00 H new ATOM 193 N ALA A 180 -3.271 -2.915 3.141 1.00 0.00 N ATOM 194 CA ALA A 180 -2.617 -3.959 3.994 1.00 0.00 C ATOM 195 C ALA A 180 -1.480 -4.600 3.189 1.00 0.00 C ATOM 196 O ALA A 180 -0.405 -4.839 3.709 1.00 0.00 O ATOM 197 CB ALA A 180 -3.704 -4.992 4.312 1.00 0.00 C ATOM 0 H ALA A 180 -4.268 -3.057 2.980 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.198 -3.549 4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.284 -5.782 4.935 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.522 -4.507 4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.079 -5.423 3.384 1.00 0.00 H new ATOM 203 N LEU A 181 -1.714 -4.856 1.918 1.00 0.00 N ATOM 204 CA LEU A 181 -0.653 -5.462 1.053 1.00 0.00 C ATOM 205 C LEU A 181 0.372 -4.379 0.674 1.00 0.00 C ATOM 206 O LEU A 181 1.550 -4.661 0.580 1.00 0.00 O ATOM 207 CB LEU A 181 -1.377 -5.991 -0.193 1.00 0.00 C ATOM 208 CG LEU A 181 -0.435 -6.889 -1.009 1.00 0.00 C ATOM 209 CD1 LEU A 181 -1.196 -8.119 -1.510 1.00 0.00 C ATOM 210 CD2 LEU A 181 0.113 -6.108 -2.210 1.00 0.00 C ATOM 0 H LEU A 181 -2.598 -4.669 1.445 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.113 -6.264 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.263 -6.553 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.719 -5.157 -0.806 1.00 0.00 H new ATOM 0 HG LEU A 181 0.391 -7.207 -0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.523 -8.753 -2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -1.581 -8.680 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -2.026 -7.801 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.781 -6.748 -2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -0.714 -5.784 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.662 -5.235 -1.857 1.00 0.00 H new ATOM 222 N LEU A 182 -0.070 -3.151 0.461 1.00 0.00 N ATOM 223 CA LEU A 182 0.870 -2.038 0.089 1.00 0.00 C ATOM 224 C LEU A 182 1.992 -1.891 1.128 1.00 0.00 C ATOM 225 O LEU A 182 3.133 -1.671 0.762 1.00 0.00 O ATOM 226 CB LEU A 182 0.027 -0.755 0.027 1.00 0.00 C ATOM 227 CG LEU A 182 -0.118 -0.299 -1.429 1.00 0.00 C ATOM 228 CD1 LEU A 182 -1.224 0.754 -1.532 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.205 0.305 -1.915 1.00 0.00 C ATOM 0 H LEU A 182 -1.049 -2.875 0.530 1.00 0.00 H new ATOM 0 HA LEU A 182 1.350 -2.244 -0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.957 -0.934 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.499 0.030 0.618 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.375 -1.158 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -1.324 1.076 -2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -2.167 0.326 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.969 1.611 -0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.099 0.628 -2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 182 1.465 1.161 -1.292 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.994 -0.445 -1.848 1.00 0.00 H new ATOM 241 N SER A 183 1.690 -2.020 2.406 1.00 0.00 N ATOM 242 CA SER A 183 2.762 -1.898 3.454 1.00 0.00 C ATOM 243 C SER A 183 3.810 -3.002 3.247 1.00 0.00 C ATOM 244 O SER A 183 4.988 -2.810 3.487 1.00 0.00 O ATOM 245 CB SER A 183 2.065 -2.040 4.813 1.00 0.00 C ATOM 246 OG SER A 183 2.543 -1.025 5.691 1.00 0.00 O ATOM 0 H SER A 183 0.753 -2.203 2.765 1.00 0.00 H new ATOM 0 HA SER A 183 3.282 -0.942 3.396 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.985 -1.955 4.692 1.00 0.00 H new ATOM 0 HB3 SER A 183 2.262 -3.025 5.235 1.00 0.00 H new ATOM 0 HG SER A 183 2.100 -1.110 6.561 1.00 0.00 H new ATOM 252 N CYS A 184 3.373 -4.150 2.785 1.00 0.00 N ATOM 253 CA CYS A 184 4.305 -5.295 2.526 1.00 0.00 C ATOM 254 C CYS A 184 5.106 -5.067 1.225 1.00 0.00 C ATOM 255 O CYS A 184 6.035 -5.800 0.947 1.00 0.00 O ATOM 256 CB CYS A 184 3.409 -6.533 2.398 1.00 0.00 C ATOM 257 SG CYS A 184 4.353 -8.014 2.836 1.00 0.00 S ATOM 0 H CYS A 184 2.394 -4.345 2.573 1.00 0.00 H new ATOM 0 HA CYS A 184 5.036 -5.406 3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.542 -6.436 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.032 -6.618 1.379 1.00 0.00 H new ATOM 0 HG CYS A 184 3.591 -9.062 2.729 1.00 0.00 H new ATOM 263 N ILE A 185 4.763 -4.069 0.433 1.00 0.00 N ATOM 264 CA ILE A 185 5.503 -3.787 -0.843 1.00 0.00 C ATOM 265 C ILE A 185 6.471 -2.613 -0.649 1.00 0.00 C ATOM 266 O ILE A 185 7.566 -2.618 -1.176 1.00 0.00 O ATOM 267 CB ILE A 185 4.431 -3.427 -1.889 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.396 -4.556 -2.018 1.00 0.00 C ATOM 269 CG2 ILE A 185 5.083 -3.189 -3.256 1.00 0.00 C ATOM 270 CD1 ILE A 185 4.085 -5.898 -2.281 1.00 0.00 C ATOM 0 H ILE A 185 3.990 -3.431 0.622 1.00 0.00 H new ATOM 0 HA ILE A 185 6.094 -4.647 -1.158 1.00 0.00 H new ATOM 0 HB ILE A 185 3.930 -2.518 -1.557 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.804 -4.619 -1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 185 2.705 -4.331 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.315 -2.935 -3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 185 5.797 -2.369 -3.181 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.602 -4.093 -3.574 1.00 0.00 H new ATOM 0 HD11 ILE A 185 3.333 -6.682 -2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.657 -5.838 -3.207 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.757 -6.130 -1.455 1.00 0.00 H new ATOM 282 N THR A 186 6.067 -1.620 0.103 1.00 0.00 N ATOM 283 CA THR A 186 6.941 -0.423 0.355 1.00 0.00 C ATOM 284 C THR A 186 8.181 -0.796 1.192 1.00 0.00 C ATOM 285 O THR A 186 9.234 -0.210 1.023 1.00 0.00 O ATOM 286 CB THR A 186 6.047 0.614 1.067 1.00 0.00 C ATOM 287 OG1 THR A 186 6.717 1.867 1.107 1.00 0.00 O ATOM 288 CG2 THR A 186 5.711 0.182 2.498 1.00 0.00 C ATOM 0 H THR A 186 5.156 -1.584 0.561 1.00 0.00 H new ATOM 0 HA THR A 186 7.337 -0.016 -0.575 1.00 0.00 H new ATOM 0 HB THR A 186 5.116 0.695 0.506 1.00 0.00 H new ATOM 0 HG1 THR A 186 6.150 2.527 1.558 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.080 0.937 2.967 1.00 0.00 H new ATOM 0 HG22 THR A 186 5.181 -0.770 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.632 0.072 3.070 1.00 0.00 H new ATOM 296 N VAL A 187 8.071 -1.759 2.085 1.00 0.00 N ATOM 297 CA VAL A 187 9.251 -2.161 2.924 1.00 0.00 C ATOM 298 C VAL A 187 10.359 -2.817 2.064 1.00 0.00 C ATOM 299 O VAL A 187 11.492 -2.374 2.119 1.00 0.00 O ATOM 300 CB VAL A 187 8.698 -3.129 3.990 1.00 0.00 C ATOM 301 CG1 VAL A 187 9.843 -3.831 4.730 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.863 -2.346 5.010 1.00 0.00 C ATOM 0 H VAL A 187 7.215 -2.283 2.268 1.00 0.00 H new ATOM 0 HA VAL A 187 9.723 -1.296 3.390 1.00 0.00 H new ATOM 0 HB VAL A 187 8.083 -3.876 3.489 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.431 -4.509 5.477 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.443 -4.397 4.018 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.469 -3.086 5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.473 -3.031 5.763 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.488 -1.595 5.492 1.00 0.00 H new ATOM 0 HG23 VAL A 187 7.033 -1.855 4.501 1.00 0.00 H new ATOM 312 N PRO A 188 10.026 -3.846 1.300 1.00 0.00 N ATOM 313 CA PRO A 188 11.045 -4.537 0.444 1.00 0.00 C ATOM 314 C PRO A 188 11.535 -3.701 -0.758 1.00 0.00 C ATOM 315 O PRO A 188 12.399 -4.156 -1.483 1.00 0.00 O ATOM 316 CB PRO A 188 10.324 -5.794 -0.038 1.00 0.00 C ATOM 317 CG PRO A 188 8.877 -5.448 0.018 1.00 0.00 C ATOM 318 CD PRO A 188 8.703 -4.475 1.150 1.00 0.00 C ATOM 0 HA PRO A 188 11.953 -4.732 1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 188 10.628 -6.061 -1.050 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.551 -6.649 0.599 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.549 -5.007 -0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.273 -6.341 0.180 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.935 -3.735 0.924 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.398 -4.981 2.066 1.00 0.00 H new ATOM 326 N VAL A 189 11.015 -2.514 -0.988 1.00 0.00 N ATOM 327 CA VAL A 189 11.483 -1.689 -2.160 1.00 0.00 C ATOM 328 C VAL A 189 13.002 -1.469 -2.099 1.00 0.00 C ATOM 329 O VAL A 189 13.703 -1.688 -3.072 1.00 0.00 O ATOM 330 CB VAL A 189 10.698 -0.365 -2.090 1.00 0.00 C ATOM 331 CG1 VAL A 189 11.362 0.709 -2.963 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.271 -0.594 -2.599 1.00 0.00 C ATOM 0 H VAL A 189 10.289 -2.080 -0.418 1.00 0.00 H new ATOM 0 HA VAL A 189 11.297 -2.190 -3.110 1.00 0.00 H new ATOM 0 HB VAL A 189 10.686 -0.027 -1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 189 10.791 1.635 -2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 189 12.379 0.885 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.388 0.371 -3.999 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.713 0.341 -2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.304 -0.944 -3.631 1.00 0.00 H new ATOM 0 HG23 VAL A 189 8.779 -1.343 -1.978 1.00 0.00 H new ATOM 342 N SER A 190 13.502 -1.048 -0.965 1.00 0.00 N ATOM 343 CA SER A 190 14.978 -0.815 -0.811 1.00 0.00 C ATOM 344 C SER A 190 15.744 -2.120 -1.063 1.00 0.00 C ATOM 345 O SER A 190 16.793 -2.120 -1.678 1.00 0.00 O ATOM 346 CB SER A 190 15.189 -0.341 0.629 1.00 0.00 C ATOM 347 OG SER A 190 14.520 0.900 0.816 1.00 0.00 O ATOM 0 H SER A 190 12.949 -0.853 -0.130 1.00 0.00 H new ATOM 0 HA SER A 190 15.344 -0.077 -1.525 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.805 -1.084 1.329 1.00 0.00 H new ATOM 0 HB3 SER A 190 16.253 -0.229 0.835 1.00 0.00 H new ATOM 0 HG SER A 190 14.651 1.207 1.738 1.00 0.00 H new ATOM 353 N ALA A 191 15.204 -3.220 -0.599 1.00 0.00 N ATOM 354 CA ALA A 191 15.857 -4.555 -0.799 1.00 0.00 C ATOM 355 C ALA A 191 15.843 -4.917 -2.287 1.00 0.00 C ATOM 356 O ALA A 191 16.789 -5.479 -2.800 1.00 0.00 O ATOM 357 CB ALA A 191 15.030 -5.555 0.017 1.00 0.00 C ATOM 0 H ALA A 191 14.325 -3.251 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 191 16.898 -4.557 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.457 -6.552 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.041 -5.265 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.003 -5.560 -0.347 1.00 0.00 H new ATOM 363 N ALA A 192 14.781 -4.581 -2.974 1.00 0.00 N ATOM 364 CA ALA A 192 14.679 -4.877 -4.440 1.00 0.00 C ATOM 365 C ALA A 192 15.769 -4.104 -5.203 1.00 0.00 C ATOM 366 O ALA A 192 16.277 -4.572 -6.205 1.00 0.00 O ATOM 367 CB ALA A 192 13.283 -4.405 -4.861 1.00 0.00 C ATOM 0 H ALA A 192 13.969 -4.108 -2.578 1.00 0.00 H new ATOM 0 HA ALA A 192 14.820 -5.936 -4.658 1.00 0.00 H new ATOM 0 HB1 ALA A 192 13.141 -4.592 -5.925 1.00 0.00 H new ATOM 0 HB2 ALA A 192 12.528 -4.949 -4.293 1.00 0.00 H new ATOM 0 HB3 ALA A 192 13.185 -3.337 -4.664 1.00 0.00 H new ATOM 373 N GLN A 193 16.130 -2.931 -4.725 1.00 0.00 N ATOM 374 CA GLN A 193 17.189 -2.116 -5.403 1.00 0.00 C ATOM 375 C GLN A 193 18.595 -2.649 -5.067 1.00 0.00 C ATOM 376 O GLN A 193 19.518 -2.456 -5.835 1.00 0.00 O ATOM 377 CB GLN A 193 17.016 -0.685 -4.877 1.00 0.00 C ATOM 378 CG GLN A 193 16.153 0.126 -5.851 1.00 0.00 C ATOM 379 CD GLN A 193 17.044 0.994 -6.751 1.00 0.00 C ATOM 380 OE1 GLN A 193 16.869 2.194 -6.819 1.00 0.00 O ATOM 381 NE2 GLN A 193 18.001 0.442 -7.451 1.00 0.00 N ATOM 0 H GLN A 193 15.732 -2.503 -3.889 1.00 0.00 H new ATOM 0 HA GLN A 193 17.089 -2.162 -6.487 1.00 0.00 H new ATOM 0 HB2 GLN A 193 16.549 -0.704 -3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 193 17.990 -0.211 -4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 193 15.551 -0.547 -6.462 1.00 0.00 H new ATOM 0 HG3 GLN A 193 15.460 0.757 -5.295 1.00 0.00 H new ATOM 0 HE21 GLN A 193 18.155 -0.565 -7.400 1.00 0.00 H new ATOM 0 HE22 GLN A 193 18.594 1.019 -8.048 1.00 0.00 H new ATOM 390 N VAL A 194 18.766 -3.312 -3.940 1.00 0.00 N ATOM 391 CA VAL A 194 20.120 -3.857 -3.566 1.00 0.00 C ATOM 392 C VAL A 194 20.278 -5.347 -3.940 1.00 0.00 C ATOM 393 O VAL A 194 21.315 -5.936 -3.685 1.00 0.00 O ATOM 394 CB VAL A 194 20.286 -3.644 -2.047 1.00 0.00 C ATOM 395 CG1 VAL A 194 20.270 -2.147 -1.723 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.167 -4.339 -1.260 1.00 0.00 C ATOM 0 H VAL A 194 18.026 -3.499 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 194 20.896 -3.333 -4.123 1.00 0.00 H new ATOM 0 HB VAL A 194 21.241 -4.080 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 194 20.388 -2.006 -0.649 1.00 0.00 H new ATOM 0 HG12 VAL A 194 21.089 -1.653 -2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 194 19.322 -1.715 -2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.313 -4.170 -0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 194 18.202 -3.932 -1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.190 -5.410 -1.464 1.00 0.00 H new ATOM 406 N LYS A 195 19.271 -5.955 -4.530 1.00 0.00 N ATOM 407 CA LYS A 195 19.351 -7.406 -4.920 1.00 0.00 C ATOM 408 C LYS A 195 20.466 -7.663 -5.953 1.00 0.00 C ATOM 409 O LYS A 195 20.599 -6.877 -6.881 1.00 0.00 O ATOM 410 CB LYS A 195 17.978 -7.745 -5.519 1.00 0.00 C ATOM 411 CG LYS A 195 17.035 -8.245 -4.420 1.00 0.00 C ATOM 412 CD LYS A 195 17.173 -9.763 -4.268 1.00 0.00 C ATOM 413 CE LYS A 195 15.877 -10.349 -3.695 1.00 0.00 C ATOM 414 NZ LYS A 195 16.062 -11.831 -3.717 1.00 0.00 N ATOM 415 OXT LYS A 195 21.169 -8.652 -5.798 1.00 0.00 O ATOM 0 H LYS A 195 18.386 -5.503 -4.761 1.00 0.00 H new ATOM 0 HA LYS A 195 19.592 -8.027 -4.057 1.00 0.00 H new ATOM 0 HB2 LYS A 195 17.554 -6.863 -6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 195 18.087 -8.507 -6.290 1.00 0.00 H new ATOM 0 HG2 LYS A 195 17.269 -7.753 -3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 195 16.005 -7.987 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 195 17.391 -10.216 -5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 195 18.010 -9.997 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 195 15.700 -9.991 -2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 195 15.015 -10.053 -4.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 15.211 -12.293 -3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 16.220 -12.147 -4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 16.884 -12.087 -3.133 1.00 0.00 H new TER 429 LYS A 195