USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 30 GLN : amide:sc= -2.65! C(o=-2.7!,f=-3!) USER MOD Single : A 1 GLY N :NH3+ -145:sc= 0.0515 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 16:sc= 0.351 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -42:sc= 0.19 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc=-0.00496 (180deg=-0.112) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.008) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00104) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.487 -24.928 -1.391 1.00 0.00 N ATOM 2 CA GLY A 1 3.680 -24.440 -2.057 1.00 0.00 C ATOM 3 C GLY A 1 3.384 -23.859 -3.426 1.00 0.00 C ATOM 4 O GLY A 1 2.246 -23.492 -3.719 1.00 0.00 O ATOM 0 H1 GLY A 1 2.567 -24.759 -0.368 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.654 -24.427 -1.760 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.384 -25.948 -1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.153 -23.678 -1.437 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.395 -25.256 -2.159 1.00 0.00 H new ATOM 8 N SER A 2 4.411 -23.774 -4.265 1.00 0.00 N ATOM 9 CA SER A 2 4.257 -23.228 -5.609 1.00 0.00 C ATOM 10 C SER A 2 5.180 -23.939 -6.593 1.00 0.00 C ATOM 11 O SER A 2 5.994 -24.777 -6.204 1.00 0.00 O ATOM 12 CB SER A 2 4.552 -21.727 -5.609 1.00 0.00 C ATOM 13 OG SER A 2 5.945 -21.481 -5.531 1.00 0.00 O ATOM 0 H SER A 2 5.359 -24.076 -4.038 1.00 0.00 H new ATOM 0 HA SER A 2 3.226 -23.389 -5.924 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.150 -21.274 -6.515 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.048 -21.254 -4.766 1.00 0.00 H new ATOM 0 HG SER A 2 6.107 -20.515 -5.534 1.00 0.00 H new ATOM 19 N SER A 3 5.046 -23.599 -7.871 1.00 0.00 N ATOM 20 CA SER A 3 5.865 -24.207 -8.914 1.00 0.00 C ATOM 21 C SER A 3 6.548 -23.138 -9.761 1.00 0.00 C ATOM 22 O SER A 3 5.891 -22.263 -10.324 1.00 0.00 O ATOM 23 CB SER A 3 5.007 -25.109 -9.804 1.00 0.00 C ATOM 24 OG SER A 3 4.120 -24.344 -10.601 1.00 0.00 O ATOM 0 H SER A 3 4.378 -22.906 -8.209 1.00 0.00 H new ATOM 0 HA SER A 3 6.635 -24.810 -8.432 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.651 -25.710 -10.446 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.438 -25.802 -9.184 1.00 0.00 H new ATOM 0 HG SER A 3 4.414 -23.409 -10.612 1.00 0.00 H new ATOM 30 N GLY A 4 7.872 -23.217 -9.847 1.00 0.00 N ATOM 31 CA GLY A 4 8.623 -22.250 -10.627 1.00 0.00 C ATOM 32 C GLY A 4 8.180 -20.824 -10.366 1.00 0.00 C ATOM 33 O GLY A 4 7.222 -20.344 -10.972 1.00 0.00 O ATOM 0 H GLY A 4 8.438 -23.933 -9.391 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.684 -22.346 -10.395 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.507 -22.475 -11.687 1.00 0.00 H new ATOM 37 N SER A 5 8.877 -20.146 -9.461 1.00 0.00 N ATOM 38 CA SER A 5 8.547 -18.768 -9.117 1.00 0.00 C ATOM 39 C SER A 5 8.337 -17.930 -10.374 1.00 0.00 C ATOM 40 O SER A 5 9.024 -18.114 -11.378 1.00 0.00 O ATOM 41 CB SER A 5 9.655 -18.153 -8.260 1.00 0.00 C ATOM 42 OG SER A 5 9.492 -16.751 -8.144 1.00 0.00 O ATOM 0 H SER A 5 9.674 -20.528 -8.952 1.00 0.00 H new ATOM 0 HA SER A 5 7.619 -18.775 -8.546 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.646 -18.606 -7.269 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.626 -18.374 -8.703 1.00 0.00 H new ATOM 0 HG SER A 5 10.212 -16.383 -7.590 1.00 0.00 H new ATOM 48 N SER A 6 7.381 -17.008 -10.311 1.00 0.00 N ATOM 49 CA SER A 6 7.076 -16.143 -11.444 1.00 0.00 C ATOM 50 C SER A 6 7.067 -14.677 -11.022 1.00 0.00 C ATOM 51 O SER A 6 7.729 -13.839 -11.633 1.00 0.00 O ATOM 52 CB SER A 6 5.723 -16.520 -12.051 1.00 0.00 C ATOM 53 OG SER A 6 5.482 -15.799 -13.247 1.00 0.00 O ATOM 0 H SER A 6 6.804 -16.841 -9.486 1.00 0.00 H new ATOM 0 HA SER A 6 7.854 -16.281 -12.195 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.699 -17.590 -12.257 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.929 -16.315 -11.333 1.00 0.00 H new ATOM 0 HG SER A 6 4.612 -16.059 -13.616 1.00 0.00 H new ATOM 59 N GLY A 7 6.310 -14.375 -9.972 1.00 0.00 N ATOM 60 CA GLY A 7 6.228 -13.010 -9.485 1.00 0.00 C ATOM 61 C GLY A 7 6.057 -12.941 -7.980 1.00 0.00 C ATOM 62 O GLY A 7 4.986 -13.243 -7.456 1.00 0.00 O ATOM 0 H GLY A 7 5.752 -15.051 -9.450 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.131 -12.471 -9.770 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.390 -12.505 -9.966 1.00 0.00 H new ATOM 66 N GLU A 8 7.118 -12.543 -7.284 1.00 0.00 N ATOM 67 CA GLU A 8 7.081 -12.437 -5.830 1.00 0.00 C ATOM 68 C GLU A 8 6.655 -11.038 -5.397 1.00 0.00 C ATOM 69 O GLU A 8 7.188 -10.037 -5.877 1.00 0.00 O ATOM 70 CB GLU A 8 8.451 -12.772 -5.237 1.00 0.00 C ATOM 71 CG GLU A 8 9.574 -11.896 -5.767 1.00 0.00 C ATOM 72 CD GLU A 8 10.896 -12.160 -5.074 1.00 0.00 C ATOM 73 OE1 GLU A 8 10.879 -12.700 -3.948 1.00 0.00 O ATOM 74 OE2 GLU A 8 11.949 -11.827 -5.659 1.00 0.00 O ATOM 0 H GLU A 8 8.013 -12.289 -7.703 1.00 0.00 H new ATOM 0 HA GLU A 8 6.348 -13.152 -5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 8 8.403 -12.670 -4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.684 -13.815 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.689 -12.067 -6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.304 -10.848 -5.639 1.00 0.00 H new ATOM 81 N LYS A 9 5.690 -10.975 -4.486 1.00 0.00 N ATOM 82 CA LYS A 9 5.191 -9.700 -3.985 1.00 0.00 C ATOM 83 C LYS A 9 5.399 -9.587 -2.478 1.00 0.00 C ATOM 84 O LYS A 9 4.449 -9.574 -1.695 1.00 0.00 O ATOM 85 CB LYS A 9 3.705 -9.543 -4.318 1.00 0.00 C ATOM 86 CG LYS A 9 3.371 -9.851 -5.768 1.00 0.00 C ATOM 87 CD LYS A 9 1.871 -9.842 -6.009 1.00 0.00 C ATOM 88 CE LYS A 9 1.353 -8.433 -6.252 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.022 -8.438 -6.824 1.00 0.00 N ATOM 0 H LYS A 9 5.237 -11.793 -4.079 1.00 0.00 H new ATOM 0 HA LYS A 9 5.753 -8.903 -4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.125 -10.202 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.396 -8.522 -4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.849 -9.117 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.778 -10.826 -6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.636 -10.470 -6.868 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.361 -10.275 -5.149 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.354 -7.879 -5.313 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.027 -7.911 -6.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.339 -7.459 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.018 -8.945 -7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.670 -8.914 -6.165 1.00 0.00 H new ATOM 103 N PRO A 10 6.671 -9.502 -2.061 1.00 0.00 N ATOM 104 CA PRO A 10 7.033 -9.387 -0.645 1.00 0.00 C ATOM 105 C PRO A 10 6.646 -8.035 -0.056 1.00 0.00 C ATOM 106 O PRO A 10 6.924 -7.752 1.110 1.00 0.00 O ATOM 107 CB PRO A 10 8.555 -9.551 -0.654 1.00 0.00 C ATOM 108 CG PRO A 10 8.974 -9.120 -2.016 1.00 0.00 C ATOM 109 CD PRO A 10 7.853 -9.511 -2.938 1.00 0.00 C ATOM 0 HA PRO A 10 6.515 -10.123 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.024 -8.939 0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.843 -10.584 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.149 -8.045 -2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.906 -9.603 -2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.747 -8.806 -3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.019 -10.494 -3.378 1.00 0.00 H new ATOM 117 N PHE A 11 6.003 -7.203 -0.868 1.00 0.00 N ATOM 118 CA PHE A 11 5.578 -5.879 -0.427 1.00 0.00 C ATOM 119 C PHE A 11 4.057 -5.798 -0.336 1.00 0.00 C ATOM 120 O PHE A 11 3.374 -5.605 -1.341 1.00 0.00 O ATOM 121 CB PHE A 11 6.101 -4.807 -1.384 1.00 0.00 C ATOM 122 CG PHE A 11 7.596 -4.663 -1.365 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.405 -5.616 -1.962 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.193 -3.575 -0.748 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.781 -5.487 -1.946 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.568 -3.440 -0.729 1.00 0.00 C ATOM 127 CZ PHE A 11 10.363 -4.398 -1.328 1.00 0.00 C ATOM 0 H PHE A 11 5.765 -7.422 -1.835 1.00 0.00 H new ATOM 0 HA PHE A 11 5.993 -5.704 0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.780 -5.049 -2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.649 -3.849 -1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.955 -6.470 -2.446 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.576 -2.824 -0.277 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.400 -6.237 -2.416 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.021 -2.586 -0.246 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.438 -4.295 -1.313 1.00 0.00 H new ATOM 137 N GLY A 12 3.534 -5.948 0.877 1.00 0.00 N ATOM 138 CA GLY A 12 2.097 -5.890 1.077 1.00 0.00 C ATOM 139 C GLY A 12 1.663 -4.628 1.796 1.00 0.00 C ATOM 140 O GLY A 12 2.190 -4.297 2.859 1.00 0.00 O ATOM 0 H GLY A 12 4.079 -6.109 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.596 -5.944 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.778 -6.760 1.651 1.00 0.00 H new ATOM 144 N CYS A 13 0.701 -3.920 1.215 1.00 0.00 N ATOM 145 CA CYS A 13 0.197 -2.685 1.805 1.00 0.00 C ATOM 146 C CYS A 13 -0.223 -2.907 3.255 1.00 0.00 C ATOM 147 O CYS A 13 -0.959 -3.845 3.562 1.00 0.00 O ATOM 148 CB CYS A 13 -0.988 -2.155 0.995 1.00 0.00 C ATOM 149 SG CYS A 13 -1.523 -0.480 1.469 1.00 0.00 S ATOM 0 H CYS A 13 0.254 -4.180 0.336 1.00 0.00 H new ATOM 0 HA CYS A 13 1.000 -1.948 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.721 -2.154 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.828 -2.839 1.110 1.00 0.00 H new ATOM 154 N SER A 14 0.250 -2.037 4.142 1.00 0.00 N ATOM 155 CA SER A 14 -0.073 -2.140 5.560 1.00 0.00 C ATOM 156 C SER A 14 -1.455 -1.562 5.845 1.00 0.00 C ATOM 157 O SER A 14 -1.884 -1.489 6.998 1.00 0.00 O ATOM 158 CB SER A 14 0.980 -1.411 6.398 1.00 0.00 C ATOM 159 OG SER A 14 0.912 -1.806 7.757 1.00 0.00 O ATOM 0 H SER A 14 0.858 -1.253 3.904 1.00 0.00 H new ATOM 0 HA SER A 14 -0.077 -3.196 5.832 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.974 -1.623 6.004 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.829 -0.334 6.321 1.00 0.00 H new ATOM 0 HG SER A 14 -0.026 -1.870 8.033 1.00 0.00 H new ATOM 165 N CYS A 15 -2.148 -1.152 4.789 1.00 0.00 N ATOM 166 CA CYS A 15 -3.483 -0.580 4.924 1.00 0.00 C ATOM 167 C CYS A 15 -4.543 -1.541 4.397 1.00 0.00 C ATOM 168 O CYS A 15 -5.590 -1.729 5.017 1.00 0.00 O ATOM 169 CB CYS A 15 -3.567 0.752 4.177 1.00 0.00 C ATOM 170 SG CYS A 15 -2.448 2.024 4.807 1.00 0.00 S ATOM 0 H CYS A 15 -1.807 -1.205 3.829 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.672 -0.407 5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.347 0.580 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.590 1.124 4.233 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.591 3.112 4.110 1.00 0.00 H new ATOM 176 N CYS A 16 -4.265 -2.147 3.247 1.00 0.00 N ATOM 177 CA CYS A 16 -5.195 -3.088 2.634 1.00 0.00 C ATOM 178 C CYS A 16 -4.552 -4.462 2.475 1.00 0.00 C ATOM 179 O CYS A 16 -3.415 -4.678 2.891 1.00 0.00 O ATOM 180 CB CYS A 16 -5.655 -2.567 1.271 1.00 0.00 C ATOM 181 SG CYS A 16 -4.293 -2.175 0.126 1.00 0.00 S ATOM 0 H CYS A 16 -3.403 -2.003 2.721 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.060 -3.185 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.301 -3.313 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.258 -1.672 1.421 1.00 0.00 H new ATOM 186 N GLU A 17 -5.290 -5.388 1.869 1.00 0.00 N ATOM 187 CA GLU A 17 -4.791 -6.741 1.655 1.00 0.00 C ATOM 188 C GLU A 17 -4.153 -6.875 0.276 1.00 0.00 C ATOM 189 O GLU A 17 -4.124 -7.959 -0.306 1.00 0.00 O ATOM 190 CB GLU A 17 -5.927 -7.756 1.804 1.00 0.00 C ATOM 191 CG GLU A 17 -6.102 -8.271 3.222 1.00 0.00 C ATOM 192 CD GLU A 17 -7.144 -9.368 3.321 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.325 -9.093 3.022 1.00 0.00 O ATOM 194 OE2 GLU A 17 -6.778 -10.501 3.697 1.00 0.00 O ATOM 0 H GLU A 17 -6.234 -5.226 1.518 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.030 -6.943 2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.859 -7.296 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.738 -8.600 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.147 -8.648 3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.388 -7.444 3.872 1.00 0.00 H new ATOM 201 N LYS A 18 -3.641 -5.764 -0.242 1.00 0.00 N ATOM 202 CA LYS A 18 -3.001 -5.754 -1.553 1.00 0.00 C ATOM 203 C LYS A 18 -1.482 -5.806 -1.417 1.00 0.00 C ATOM 204 O LYS A 18 -0.939 -5.588 -0.335 1.00 0.00 O ATOM 205 CB LYS A 18 -3.412 -4.504 -2.334 1.00 0.00 C ATOM 206 CG LYS A 18 -4.882 -4.481 -2.716 1.00 0.00 C ATOM 207 CD LYS A 18 -5.328 -3.090 -3.133 1.00 0.00 C ATOM 208 CE LYS A 18 -6.832 -3.028 -3.350 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.582 -3.126 -2.068 1.00 0.00 N ATOM 0 H LYS A 18 -3.657 -4.858 0.226 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.330 -6.639 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.187 -3.621 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.809 -4.437 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.057 -5.181 -3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.483 -4.819 -1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.040 -2.370 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.815 -2.802 -4.051 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.088 -2.094 -3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.137 -3.838 -4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.583 -2.895 -2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.507 -4.094 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.181 -2.458 -1.379 1.00 0.00 H new ATOM 223 N ALA A 19 -0.804 -6.093 -2.523 1.00 0.00 N ATOM 224 CA ALA A 19 0.652 -6.170 -2.528 1.00 0.00 C ATOM 225 C ALA A 19 1.217 -5.780 -3.889 1.00 0.00 C ATOM 226 O ALA A 19 0.472 -5.578 -4.848 1.00 0.00 O ATOM 227 CB ALA A 19 1.108 -7.570 -2.146 1.00 0.00 C ATOM 0 H ALA A 19 -1.239 -6.276 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 19 1.031 -5.463 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.197 -7.613 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.743 -7.812 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.711 -8.290 -2.862 1.00 0.00 H new ATOM 233 N PHE A 20 2.540 -5.676 -3.968 1.00 0.00 N ATOM 234 CA PHE A 20 3.206 -5.309 -5.212 1.00 0.00 C ATOM 235 C PHE A 20 4.616 -5.889 -5.266 1.00 0.00 C ATOM 236 O PHE A 20 5.235 -6.142 -4.233 1.00 0.00 O ATOM 237 CB PHE A 20 3.263 -3.787 -5.355 1.00 0.00 C ATOM 238 CG PHE A 20 1.914 -3.128 -5.293 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.253 -2.985 -4.083 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.308 -2.651 -6.444 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.012 -2.380 -4.024 1.00 0.00 C ATOM 242 CE2 PHE A 20 0.067 -2.045 -6.390 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.581 -1.908 -5.178 1.00 0.00 C ATOM 0 H PHE A 20 3.172 -5.841 -3.185 1.00 0.00 H new ATOM 0 HA PHE A 20 2.630 -5.724 -6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.894 -3.379 -4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.738 -3.537 -6.304 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.713 -3.350 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.811 -2.754 -7.394 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.494 -2.276 -3.075 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.396 -1.679 -7.295 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.550 -1.433 -5.133 1.00 0.00 H new ATOM 253 N SER A 21 5.117 -6.098 -6.480 1.00 0.00 N ATOM 254 CA SER A 21 6.452 -6.653 -6.670 1.00 0.00 C ATOM 255 C SER A 21 7.484 -5.876 -5.858 1.00 0.00 C ATOM 256 O SER A 21 8.318 -6.464 -5.169 1.00 0.00 O ATOM 257 CB SER A 21 6.830 -6.630 -8.152 1.00 0.00 C ATOM 258 OG SER A 21 7.892 -7.528 -8.422 1.00 0.00 O ATOM 0 H SER A 21 4.619 -5.891 -7.346 1.00 0.00 H new ATOM 0 HA SER A 21 6.443 -7.685 -6.320 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.962 -6.896 -8.756 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.122 -5.620 -8.440 1.00 0.00 H new ATOM 0 HG SER A 21 8.113 -7.496 -9.376 1.00 0.00 H new ATOM 264 N SER A 22 7.421 -4.551 -5.945 1.00 0.00 N ATOM 265 CA SER A 22 8.351 -3.693 -5.222 1.00 0.00 C ATOM 266 C SER A 22 7.605 -2.594 -4.471 1.00 0.00 C ATOM 267 O SER A 22 6.442 -2.309 -4.758 1.00 0.00 O ATOM 268 CB SER A 22 9.360 -3.070 -6.189 1.00 0.00 C ATOM 269 OG SER A 22 8.767 -2.029 -6.945 1.00 0.00 O ATOM 0 H SER A 22 6.735 -4.049 -6.509 1.00 0.00 H new ATOM 0 HA SER A 22 8.884 -4.307 -4.497 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.210 -2.679 -5.630 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.746 -3.837 -6.861 1.00 0.00 H new ATOM 0 HG SER A 22 9.433 -1.647 -7.554 1.00 0.00 H new ATOM 275 N LYS A 23 8.283 -1.980 -3.506 1.00 0.00 N ATOM 276 CA LYS A 23 7.687 -0.912 -2.713 1.00 0.00 C ATOM 277 C LYS A 23 7.156 0.201 -3.611 1.00 0.00 C ATOM 278 O LYS A 23 6.034 0.675 -3.431 1.00 0.00 O ATOM 279 CB LYS A 23 8.715 -0.344 -1.731 1.00 0.00 C ATOM 280 CG LYS A 23 10.033 0.035 -2.383 1.00 0.00 C ATOM 281 CD LYS A 23 11.183 -0.025 -1.391 1.00 0.00 C ATOM 282 CE LYS A 23 11.338 1.288 -0.639 1.00 0.00 C ATOM 283 NZ LYS A 23 12.377 1.199 0.424 1.00 0.00 N ATOM 0 H LYS A 23 9.246 -2.204 -3.255 1.00 0.00 H new ATOM 0 HA LYS A 23 6.852 -1.332 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.293 0.536 -1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.904 -1.080 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.235 -0.638 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.960 1.041 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.011 -0.834 -0.681 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.109 -0.255 -1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.603 2.079 -1.340 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.383 1.565 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.452 2.114 0.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.112 0.461 1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 13.293 0.960 -0.005 1.00 0.00 H new ATOM 297 N SER A 24 7.970 0.614 -4.578 1.00 0.00 N ATOM 298 CA SER A 24 7.582 1.673 -5.502 1.00 0.00 C ATOM 299 C SER A 24 6.123 1.523 -5.920 1.00 0.00 C ATOM 300 O SER A 24 5.283 2.362 -5.595 1.00 0.00 O ATOM 301 CB SER A 24 8.483 1.654 -6.739 1.00 0.00 C ATOM 302 OG SER A 24 7.931 2.437 -7.783 1.00 0.00 O ATOM 0 H SER A 24 8.901 0.231 -4.741 1.00 0.00 H new ATOM 0 HA SER A 24 7.698 2.628 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.471 2.033 -6.479 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.615 0.627 -7.081 1.00 0.00 H new ATOM 0 HG SER A 24 8.526 2.410 -8.561 1.00 0.00 H new ATOM 308 N TYR A 25 5.828 0.448 -6.642 1.00 0.00 N ATOM 309 CA TYR A 25 4.471 0.187 -7.107 1.00 0.00 C ATOM 310 C TYR A 25 3.471 0.305 -5.961 1.00 0.00 C ATOM 311 O TYR A 25 2.375 0.842 -6.130 1.00 0.00 O ATOM 312 CB TYR A 25 4.383 -1.205 -7.735 1.00 0.00 C ATOM 313 CG TYR A 25 4.952 -1.275 -9.134 1.00 0.00 C ATOM 314 CD1 TYR A 25 4.479 -0.441 -10.140 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.962 -2.175 -9.450 1.00 0.00 C ATOM 316 CE1 TYR A 25 4.995 -0.502 -11.420 1.00 0.00 C ATOM 317 CE2 TYR A 25 6.485 -2.242 -10.727 1.00 0.00 C ATOM 318 CZ TYR A 25 5.999 -1.404 -11.708 1.00 0.00 C ATOM 319 OH TYR A 25 6.516 -1.469 -12.982 1.00 0.00 O ATOM 0 H TYR A 25 6.511 -0.257 -6.918 1.00 0.00 H new ATOM 0 HA TYR A 25 4.222 0.934 -7.861 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.913 -1.915 -7.100 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.339 -1.518 -7.760 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.694 0.267 -9.917 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.345 -2.834 -8.684 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.615 0.152 -12.191 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.270 -2.947 -10.956 1.00 0.00 H new ATOM 0 HH TYR A 25 7.215 -2.155 -13.017 1.00 0.00 H new ATOM 329 N LEU A 26 3.856 -0.201 -4.795 1.00 0.00 N ATOM 330 CA LEU A 26 2.994 -0.153 -3.619 1.00 0.00 C ATOM 331 C LEU A 26 2.772 1.286 -3.164 1.00 0.00 C ATOM 332 O LEU A 26 1.695 1.637 -2.681 1.00 0.00 O ATOM 333 CB LEU A 26 3.606 -0.971 -2.480 1.00 0.00 C ATOM 334 CG LEU A 26 2.967 -0.788 -1.103 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.502 -1.196 -1.136 1.00 0.00 C ATOM 336 CD2 LEU A 26 3.722 -1.589 -0.053 1.00 0.00 C ATOM 0 H LEU A 26 4.759 -0.649 -4.638 1.00 0.00 H new ATOM 0 HA LEU A 26 2.029 -0.582 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.550 -2.026 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.663 -0.717 -2.404 1.00 0.00 H new ATOM 0 HG LEU A 26 3.023 0.267 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.064 -1.059 -0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.968 -0.578 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.423 -2.244 -1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.253 -1.446 0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.698 -2.647 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.757 -1.249 -0.010 1.00 0.00 H new ATOM 348 N LEU A 27 3.797 2.116 -3.323 1.00 0.00 N ATOM 349 CA LEU A 27 3.715 3.519 -2.932 1.00 0.00 C ATOM 350 C LEU A 27 2.651 4.249 -3.745 1.00 0.00 C ATOM 351 O LEU A 27 1.698 4.797 -3.191 1.00 0.00 O ATOM 352 CB LEU A 27 5.071 4.201 -3.115 1.00 0.00 C ATOM 353 CG LEU A 27 6.171 3.781 -2.139 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.511 4.364 -2.561 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.821 4.213 -0.723 1.00 0.00 C ATOM 0 H LEU A 27 4.695 1.841 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 27 3.434 3.561 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.419 4.006 -4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.928 5.278 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 27 6.250 2.694 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.281 4.054 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.767 4.004 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.447 5.452 -2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.615 3.906 -0.042 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.714 5.297 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.883 3.746 -0.421 1.00 0.00 H new ATOM 367 N VAL A 28 2.820 4.252 -5.064 1.00 0.00 N ATOM 368 CA VAL A 28 1.873 4.912 -5.955 1.00 0.00 C ATOM 369 C VAL A 28 0.436 4.555 -5.592 1.00 0.00 C ATOM 370 O VAL A 28 -0.468 5.383 -5.702 1.00 0.00 O ATOM 371 CB VAL A 28 2.129 4.534 -7.426 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.109 5.203 -8.334 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.546 4.909 -7.833 1.00 0.00 C ATOM 0 H VAL A 28 3.604 3.805 -5.539 1.00 0.00 H new ATOM 0 HA VAL A 28 2.019 5.985 -5.833 1.00 0.00 H new ATOM 0 HB VAL A 28 2.020 3.455 -7.531 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.306 4.924 -9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.106 4.879 -8.055 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.183 6.285 -8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.710 4.635 -8.875 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.686 5.983 -7.714 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.258 4.378 -7.202 1.00 0.00 H new ATOM 383 N HIS A 29 0.232 3.315 -5.158 1.00 0.00 N ATOM 384 CA HIS A 29 -1.096 2.847 -4.777 1.00 0.00 C ATOM 385 C HIS A 29 -1.558 3.516 -3.486 1.00 0.00 C ATOM 386 O HIS A 29 -2.680 4.015 -3.403 1.00 0.00 O ATOM 387 CB HIS A 29 -1.094 1.328 -4.605 1.00 0.00 C ATOM 388 CG HIS A 29 -2.165 0.828 -3.685 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.487 0.715 -4.061 1.00 0.00 N ATOM 390 CD2 HIS A 29 -2.104 0.409 -2.399 1.00 0.00 C ATOM 391 CE1 HIS A 29 -4.193 0.249 -3.045 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.377 0.055 -2.025 1.00 0.00 N ATOM 0 H HIS A 29 0.969 2.617 -5.061 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.791 3.114 -5.573 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -1.218 0.860 -5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.123 1.015 -4.222 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -3.861 0.954 -4.979 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.219 0.362 -1.782 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.256 0.059 -3.049 1.00 0.00 H new ATOM 400 N GLN A 30 -0.686 3.522 -2.483 1.00 0.00 N ATOM 401 CA GLN A 30 -1.007 4.129 -1.196 1.00 0.00 C ATOM 402 C GLN A 30 -1.797 5.419 -1.385 1.00 0.00 C ATOM 403 O GLN A 30 -2.706 5.719 -0.611 1.00 0.00 O ATOM 404 CB GLN A 30 0.274 4.412 -0.409 1.00 0.00 C ATOM 405 CG GLN A 30 0.991 3.155 0.058 1.00 0.00 C ATOM 406 CD GLN A 30 0.529 2.695 1.427 1.00 0.00 C ATOM 407 OE1 GLN A 30 0.066 3.495 2.241 1.00 0.00 O ATOM 408 NE2 GLN A 30 0.653 1.399 1.688 1.00 0.00 N ATOM 0 H GLN A 30 0.247 3.114 -2.536 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.623 3.427 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.951 4.997 -1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.030 5.025 0.459 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.825 2.356 -0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.064 3.342 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.042 0.772 0.984 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.359 1.031 2.593 1.00 0.00 H new ATOM 417 N GLN A 31 -1.444 6.178 -2.417 1.00 0.00 N ATOM 418 CA GLN A 31 -2.121 7.437 -2.706 1.00 0.00 C ATOM 419 C GLN A 31 -3.626 7.307 -2.494 1.00 0.00 C ATOM 420 O GLN A 31 -4.246 8.143 -1.836 1.00 0.00 O ATOM 421 CB GLN A 31 -1.832 7.878 -4.142 1.00 0.00 C ATOM 422 CG GLN A 31 -0.381 8.264 -4.380 1.00 0.00 C ATOM 423 CD GLN A 31 -0.193 9.074 -5.647 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.722 10.178 -5.776 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.564 8.528 -6.592 1.00 0.00 N ATOM 0 H GLN A 31 -0.694 5.944 -3.067 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.740 8.192 -2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.100 7.070 -4.822 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.470 8.727 -4.388 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.018 8.839 -3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.227 7.361 -4.437 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.983 7.610 -6.443 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.726 9.027 -7.467 1.00 0.00 H new ATOM 434 N THR A 32 -4.209 6.254 -3.057 1.00 0.00 N ATOM 435 CA THR A 32 -5.641 6.015 -2.931 1.00 0.00 C ATOM 436 C THR A 32 -6.116 6.260 -1.504 1.00 0.00 C ATOM 437 O THR A 32 -7.188 6.826 -1.284 1.00 0.00 O ATOM 438 CB THR A 32 -6.009 4.577 -3.343 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.433 4.435 -3.407 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.438 3.569 -2.357 1.00 0.00 C ATOM 0 H THR A 32 -3.711 5.553 -3.605 1.00 0.00 H new ATOM 0 HA THR A 32 -6.138 6.716 -3.602 1.00 0.00 H new ATOM 0 HB THR A 32 -5.580 4.383 -4.326 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.659 3.519 -3.671 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.711 2.561 -2.668 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.352 3.660 -2.332 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.842 3.763 -1.363 1.00 0.00 H new ATOM 448 N HIS A 33 -5.312 5.832 -0.536 1.00 0.00 N ATOM 449 CA HIS A 33 -5.651 6.007 0.872 1.00 0.00 C ATOM 450 C HIS A 33 -5.523 7.471 1.284 1.00 0.00 C ATOM 451 O HIS A 33 -6.312 7.972 2.084 1.00 0.00 O ATOM 452 CB HIS A 33 -4.748 5.138 1.748 1.00 0.00 C ATOM 453 CG HIS A 33 -5.032 3.672 1.631 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.258 3.117 1.932 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.241 2.645 1.242 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.208 1.811 1.735 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.994 1.500 1.316 1.00 0.00 N ATOM 0 H HIS A 33 -4.422 5.362 -0.700 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.687 5.698 1.012 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.708 5.321 1.478 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.865 5.441 2.789 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.076 3.634 2.256 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.209 2.714 0.931 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.021 1.117 1.890 1.00 0.00 H new ATOM 465 N ALA A 34 -4.523 8.150 0.733 1.00 0.00 N ATOM 466 CA ALA A 34 -4.292 9.556 1.042 1.00 0.00 C ATOM 467 C ALA A 34 -5.499 10.407 0.661 1.00 0.00 C ATOM 468 O ALA A 34 -5.780 11.421 1.299 1.00 0.00 O ATOM 469 CB ALA A 34 -3.045 10.056 0.327 1.00 0.00 C ATOM 0 H ALA A 34 -3.859 7.749 0.070 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.141 9.646 2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.885 11.107 0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.182 9.474 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.174 9.945 -0.750 1.00 0.00 H new ATOM 475 N GLU A 35 -6.208 9.987 -0.382 1.00 0.00 N ATOM 476 CA GLU A 35 -7.384 10.713 -0.848 1.00 0.00 C ATOM 477 C GLU A 35 -8.660 9.933 -0.544 1.00 0.00 C ATOM 478 O GLU A 35 -8.619 8.728 -0.300 1.00 0.00 O ATOM 479 CB GLU A 35 -7.283 10.982 -2.350 1.00 0.00 C ATOM 480 CG GLU A 35 -7.958 12.272 -2.785 1.00 0.00 C ATOM 481 CD GLU A 35 -7.019 13.462 -2.750 1.00 0.00 C ATOM 482 OE1 GLU A 35 -5.842 13.300 -3.135 1.00 0.00 O ATOM 483 OE2 GLU A 35 -7.460 14.555 -2.337 1.00 0.00 O ATOM 0 H GLU A 35 -5.989 9.149 -0.920 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.425 11.665 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -6.231 11.019 -2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.730 10.148 -2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.348 12.151 -3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.811 12.468 -2.136 1.00 0.00 H new ATOM 490 N GLU A 36 -9.791 10.631 -0.561 1.00 0.00 N ATOM 491 CA GLU A 36 -11.079 10.004 -0.286 1.00 0.00 C ATOM 492 C GLU A 36 -11.084 9.354 1.094 1.00 0.00 C ATOM 493 O GLU A 36 -11.842 8.418 1.350 1.00 0.00 O ATOM 494 CB GLU A 36 -11.401 8.959 -1.356 1.00 0.00 C ATOM 495 CG GLU A 36 -12.066 9.539 -2.593 1.00 0.00 C ATOM 496 CD GLU A 36 -11.064 9.983 -3.640 1.00 0.00 C ATOM 497 OE1 GLU A 36 -9.944 9.432 -3.661 1.00 0.00 O ATOM 498 OE2 GLU A 36 -11.401 10.881 -4.440 1.00 0.00 O ATOM 0 H GLU A 36 -9.842 11.630 -0.762 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.844 10.780 -0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -10.479 8.457 -1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -12.054 8.200 -0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.732 8.793 -3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -12.684 10.389 -2.304 1.00 0.00 H new ATOM 505 N LYS A 37 -10.232 9.856 1.982 1.00 0.00 N ATOM 506 CA LYS A 37 -10.136 9.326 3.337 1.00 0.00 C ATOM 507 C LYS A 37 -10.259 10.443 4.368 1.00 0.00 C ATOM 508 O LYS A 37 -9.267 10.938 4.903 1.00 0.00 O ATOM 509 CB LYS A 37 -8.809 8.587 3.525 1.00 0.00 C ATOM 510 CG LYS A 37 -8.875 7.115 3.156 1.00 0.00 C ATOM 511 CD LYS A 37 -9.725 6.330 4.141 1.00 0.00 C ATOM 512 CE LYS A 37 -9.588 4.831 3.925 1.00 0.00 C ATOM 513 NZ LYS A 37 -10.111 4.413 2.595 1.00 0.00 N ATOM 0 H LYS A 37 -9.597 10.630 1.787 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.958 8.626 3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.044 9.071 2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.496 8.679 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.288 7.009 2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.868 6.700 3.132 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.428 6.580 5.159 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.770 6.620 4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.539 4.546 4.009 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.126 4.300 4.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.015 3.382 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.114 4.677 2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.569 4.887 1.844 1.00 0.00 H new ATOM 527 N PRO A 38 -11.505 10.850 4.655 1.00 0.00 N ATOM 528 CA PRO A 38 -11.786 11.911 5.626 1.00 0.00 C ATOM 529 C PRO A 38 -11.491 11.480 7.059 1.00 0.00 C ATOM 530 O PRO A 38 -11.938 10.423 7.503 1.00 0.00 O ATOM 531 CB PRO A 38 -13.284 12.171 5.444 1.00 0.00 C ATOM 532 CG PRO A 38 -13.827 10.893 4.904 1.00 0.00 C ATOM 533 CD PRO A 38 -12.734 10.304 4.055 1.00 0.00 C ATOM 0 HA PRO A 38 -11.163 12.790 5.460 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -13.758 12.434 6.390 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -13.462 12.998 4.757 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -14.103 10.214 5.711 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -14.727 11.069 4.315 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.746 9.214 4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.835 10.596 3.010 1.00 0.00 H new ATOM 541 N SER A 39 -10.736 12.306 7.776 1.00 0.00 N ATOM 542 CA SER A 39 -10.378 12.008 9.158 1.00 0.00 C ATOM 543 C SER A 39 -10.713 13.183 10.072 1.00 0.00 C ATOM 544 O SER A 39 -10.124 14.258 9.960 1.00 0.00 O ATOM 545 CB SER A 39 -8.889 11.675 9.261 1.00 0.00 C ATOM 546 OG SER A 39 -8.489 11.538 10.614 1.00 0.00 O ATOM 0 H SER A 39 -10.361 13.186 7.423 1.00 0.00 H new ATOM 0 HA SER A 39 -10.959 11.144 9.479 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.682 10.751 8.722 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.304 12.461 8.783 1.00 0.00 H new ATOM 0 HG SER A 39 -7.533 11.324 10.653 1.00 0.00 H new ATOM 552 N GLY A 40 -11.664 12.970 10.976 1.00 0.00 N ATOM 553 CA GLY A 40 -12.062 14.020 11.896 1.00 0.00 C ATOM 554 C GLY A 40 -11.131 14.130 13.088 1.00 0.00 C ATOM 555 O GLY A 40 -10.586 13.137 13.570 1.00 0.00 O ATOM 0 H GLY A 40 -12.166 12.089 11.088 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.084 14.973 11.367 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -13.076 13.826 12.247 1.00 0.00 H new ATOM 559 N PRO A 41 -10.938 15.362 13.581 1.00 0.00 N ATOM 560 CA PRO A 41 -10.066 15.627 14.729 1.00 0.00 C ATOM 561 C PRO A 41 -10.645 15.089 16.033 1.00 0.00 C ATOM 562 O PRO A 41 -9.919 14.562 16.875 1.00 0.00 O ATOM 563 CB PRO A 41 -9.987 17.155 14.769 1.00 0.00 C ATOM 564 CG PRO A 41 -11.241 17.617 14.109 1.00 0.00 C ATOM 565 CD PRO A 41 -11.557 16.591 13.056 1.00 0.00 C ATOM 0 HA PRO A 41 -9.097 15.139 14.626 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -9.921 17.521 15.793 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -9.105 17.520 14.242 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -12.054 17.699 14.830 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -11.108 18.604 13.665 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -12.632 16.473 12.920 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -11.141 16.868 12.087 1.00 0.00 H new ATOM 573 N SER A 42 -11.958 15.227 16.194 1.00 0.00 N ATOM 574 CA SER A 42 -12.634 14.757 17.397 1.00 0.00 C ATOM 575 C SER A 42 -13.245 13.377 17.174 1.00 0.00 C ATOM 576 O SER A 42 -13.040 12.460 17.969 1.00 0.00 O ATOM 577 CB SER A 42 -13.722 15.748 17.815 1.00 0.00 C ATOM 578 OG SER A 42 -14.395 15.304 18.981 1.00 0.00 O ATOM 0 H SER A 42 -12.574 15.660 15.506 1.00 0.00 H new ATOM 0 HA SER A 42 -11.894 14.682 18.194 1.00 0.00 H new ATOM 0 HB2 SER A 42 -13.277 16.726 17.998 1.00 0.00 H new ATOM 0 HB3 SER A 42 -14.438 15.871 17.002 1.00 0.00 H new ATOM 0 HG SER A 42 -15.084 15.955 19.229 1.00 0.00 H new ATOM 584 N SER A 43 -13.996 13.238 16.087 1.00 0.00 N ATOM 585 CA SER A 43 -14.641 11.972 15.760 1.00 0.00 C ATOM 586 C SER A 43 -13.674 11.041 15.035 1.00 0.00 C ATOM 587 O SER A 43 -14.043 10.374 14.069 1.00 0.00 O ATOM 588 CB SER A 43 -15.879 12.214 14.894 1.00 0.00 C ATOM 589 OG SER A 43 -16.989 12.598 15.688 1.00 0.00 O ATOM 0 H SER A 43 -14.173 13.987 15.417 1.00 0.00 H new ATOM 0 HA SER A 43 -14.946 11.497 16.692 1.00 0.00 H new ATOM 0 HB2 SER A 43 -15.667 12.991 14.160 1.00 0.00 H new ATOM 0 HB3 SER A 43 -16.121 11.308 14.339 1.00 0.00 H new ATOM 0 HG SER A 43 -17.767 12.749 15.112 1.00 0.00 H new ATOM 595 N GLY A 44 -12.432 11.003 15.508 1.00 0.00 N ATOM 596 CA GLY A 44 -11.430 10.151 14.894 1.00 0.00 C ATOM 597 C GLY A 44 -10.480 9.548 15.910 1.00 0.00 C ATOM 598 O GLY A 44 -10.806 8.517 16.496 1.00 0.00 O ATOM 0 H GLY A 44 -12.102 11.547 16.305 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.925 9.350 14.345 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.860 10.731 14.168 1.00 0.00 H new TER 602 GLY A 44 HETATM 603 ZN ZN A 201 -3.497 0.018 0.305 1.00 0.00 ZN