USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -18:sc= 0.669 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -51:sc= 1.06 USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= 0.391 (180deg=-0.00643) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.243 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.049 X(o=-0.049,f=-0.33) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 52:sc= 1.16 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -44:sc= 0.367 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.146 -17.758 14.939 1.00 0.00 N ATOM 2 CA GLY A 1 0.121 -18.767 15.136 1.00 0.00 C ATOM 3 C GLY A 1 -1.262 -18.166 15.285 1.00 0.00 C ATOM 4 O GLY A 1 -2.045 -18.150 14.335 1.00 0.00 O ATOM 0 H1 GLY A 1 2.073 -18.219 14.843 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.938 -17.215 14.077 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.162 -17.115 15.757 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.126 -19.455 14.291 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.357 -19.352 16.025 1.00 0.00 H new ATOM 8 N SER A 2 -1.565 -17.671 16.481 1.00 0.00 N ATOM 9 CA SER A 2 -2.866 -17.070 16.752 1.00 0.00 C ATOM 10 C SER A 2 -2.712 -15.620 17.199 1.00 0.00 C ATOM 11 O SER A 2 -1.922 -15.313 18.091 1.00 0.00 O ATOM 12 CB SER A 2 -3.606 -17.871 17.826 1.00 0.00 C ATOM 13 OG SER A 2 -3.953 -19.160 17.353 1.00 0.00 O ATOM 0 H SER A 2 -0.928 -17.674 17.277 1.00 0.00 H new ATOM 0 HA SER A 2 -3.447 -17.087 15.830 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.979 -17.962 18.713 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.507 -17.336 18.127 1.00 0.00 H new ATOM 0 HG SER A 2 -4.423 -19.652 18.058 1.00 0.00 H new ATOM 19 N SER A 3 -3.474 -14.730 16.570 1.00 0.00 N ATOM 20 CA SER A 3 -3.421 -13.310 16.898 1.00 0.00 C ATOM 21 C SER A 3 -4.684 -12.596 16.426 1.00 0.00 C ATOM 22 O SER A 3 -5.217 -12.894 15.358 1.00 0.00 O ATOM 23 CB SER A 3 -2.189 -12.664 16.263 1.00 0.00 C ATOM 24 OG SER A 3 -1.000 -13.316 16.677 1.00 0.00 O ATOM 0 H SER A 3 -4.135 -14.968 15.831 1.00 0.00 H new ATOM 0 HA SER A 3 -3.354 -13.215 17.982 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.271 -12.706 15.177 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.144 -11.610 16.538 1.00 0.00 H new ATOM 0 HG SER A 3 -1.179 -13.839 17.486 1.00 0.00 H new ATOM 30 N GLY A 4 -5.158 -11.650 17.232 1.00 0.00 N ATOM 31 CA GLY A 4 -6.354 -10.908 16.881 1.00 0.00 C ATOM 32 C GLY A 4 -6.366 -10.481 15.427 1.00 0.00 C ATOM 33 O GLY A 4 -5.621 -9.585 15.029 1.00 0.00 O ATOM 0 H GLY A 4 -4.735 -11.385 18.121 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.231 -11.522 17.083 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.430 -10.025 17.516 1.00 0.00 H new ATOM 37 N SER A 5 -7.212 -11.125 14.629 1.00 0.00 N ATOM 38 CA SER A 5 -7.314 -10.811 13.209 1.00 0.00 C ATOM 39 C SER A 5 -7.841 -9.395 13.002 1.00 0.00 C ATOM 40 O SER A 5 -8.177 -8.699 13.961 1.00 0.00 O ATOM 41 CB SER A 5 -8.230 -11.816 12.507 1.00 0.00 C ATOM 42 OG SER A 5 -9.568 -11.685 12.955 1.00 0.00 O ATOM 0 H SER A 5 -7.837 -11.868 14.942 1.00 0.00 H new ATOM 0 HA SER A 5 -6.316 -10.875 12.776 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.187 -11.661 11.429 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.877 -12.830 12.697 1.00 0.00 H new ATOM 0 HG SER A 5 -10.134 -12.337 12.491 1.00 0.00 H new ATOM 48 N SER A 6 -7.910 -8.974 11.743 1.00 0.00 N ATOM 49 CA SER A 6 -8.392 -7.639 11.409 1.00 0.00 C ATOM 50 C SER A 6 -9.682 -7.714 10.598 1.00 0.00 C ATOM 51 O SER A 6 -10.633 -6.976 10.852 1.00 0.00 O ATOM 52 CB SER A 6 -7.327 -6.870 10.624 1.00 0.00 C ATOM 53 OG SER A 6 -6.162 -6.671 11.406 1.00 0.00 O ATOM 0 H SER A 6 -7.638 -9.538 10.938 1.00 0.00 H new ATOM 0 HA SER A 6 -8.599 -7.111 12.340 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.071 -7.419 9.718 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.727 -5.906 10.310 1.00 0.00 H new ATOM 0 HG SER A 6 -5.496 -6.179 10.882 1.00 0.00 H new ATOM 59 N GLY A 7 -9.707 -8.614 9.619 1.00 0.00 N ATOM 60 CA GLY A 7 -10.884 -8.771 8.785 1.00 0.00 C ATOM 61 C GLY A 7 -10.772 -9.950 7.839 1.00 0.00 C ATOM 62 O GLY A 7 -9.676 -10.449 7.584 1.00 0.00 O ATOM 0 H GLY A 7 -8.933 -9.237 9.389 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.760 -8.901 9.420 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.041 -7.860 8.208 1.00 0.00 H new ATOM 66 N THR A 8 -11.909 -10.399 7.318 1.00 0.00 N ATOM 67 CA THR A 8 -11.935 -11.529 6.397 1.00 0.00 C ATOM 68 C THR A 8 -11.502 -11.107 4.998 1.00 0.00 C ATOM 69 O THR A 8 -11.952 -10.087 4.479 1.00 0.00 O ATOM 70 CB THR A 8 -13.338 -12.159 6.320 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.758 -12.581 7.623 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.346 -13.347 5.370 1.00 0.00 C ATOM 0 H THR A 8 -12.825 -9.997 7.518 1.00 0.00 H new ATOM 0 HA THR A 8 -11.234 -12.269 6.784 1.00 0.00 H new ATOM 0 HB THR A 8 -14.030 -11.406 5.942 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.652 -12.979 7.566 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.347 -13.776 5.332 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.054 -13.017 4.373 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.642 -14.100 5.724 1.00 0.00 H new ATOM 80 N GLY A 9 -10.624 -11.901 4.391 1.00 0.00 N ATOM 81 CA GLY A 9 -10.146 -11.593 3.056 1.00 0.00 C ATOM 82 C GLY A 9 -9.049 -10.546 3.060 1.00 0.00 C ATOM 83 O GLY A 9 -8.437 -10.285 4.094 1.00 0.00 O ATOM 0 H GLY A 9 -10.236 -12.751 4.800 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.773 -12.504 2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.979 -11.240 2.448 1.00 0.00 H new ATOM 87 N GLU A 10 -8.800 -9.947 1.899 1.00 0.00 N ATOM 88 CA GLU A 10 -7.768 -8.926 1.774 1.00 0.00 C ATOM 89 C GLU A 10 -8.362 -7.529 1.936 1.00 0.00 C ATOM 90 O GLU A 10 -9.575 -7.371 2.073 1.00 0.00 O ATOM 91 CB GLU A 10 -7.068 -9.040 0.418 1.00 0.00 C ATOM 92 CG GLU A 10 -5.863 -9.965 0.431 1.00 0.00 C ATOM 93 CD GLU A 10 -4.727 -9.433 1.283 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.131 -8.404 0.902 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.436 -10.045 2.332 1.00 0.00 O ATOM 0 H GLU A 10 -9.299 -10.152 1.033 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.037 -9.086 2.567 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.783 -9.400 -0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.750 -8.048 0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.165 -10.943 0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.510 -10.109 -0.590 1.00 0.00 H new ATOM 102 N ARG A 11 -7.497 -6.520 1.921 1.00 0.00 N ATOM 103 CA ARG A 11 -7.935 -5.137 2.068 1.00 0.00 C ATOM 104 C ARG A 11 -8.044 -4.453 0.708 1.00 0.00 C ATOM 105 O ARG A 11 -7.410 -4.855 -0.269 1.00 0.00 O ATOM 106 CB ARG A 11 -6.964 -4.364 2.962 1.00 0.00 C ATOM 107 CG ARG A 11 -7.201 -4.581 4.448 1.00 0.00 C ATOM 108 CD ARG A 11 -6.460 -3.552 5.286 1.00 0.00 C ATOM 109 NE ARG A 11 -6.330 -3.972 6.679 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.610 -5.018 7.068 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.959 -5.748 6.173 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.541 -5.337 8.354 1.00 0.00 N ATOM 0 H ARG A 11 -6.490 -6.634 1.809 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.921 -5.143 2.533 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.944 -4.661 2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.048 -3.300 2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.269 -4.523 4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.874 -5.583 4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.469 -3.386 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.989 -2.600 5.242 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.819 -3.432 7.393 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.010 -5.507 5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.407 -6.551 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.041 -4.779 9.046 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.988 -6.141 8.651 1.00 0.00 H new ATOM 126 N PRO A 12 -8.867 -3.396 0.640 1.00 0.00 N ATOM 127 CA PRO A 12 -9.078 -2.635 -0.594 1.00 0.00 C ATOM 128 C PRO A 12 -7.848 -1.827 -0.995 1.00 0.00 C ATOM 129 O PRO A 12 -7.488 -1.768 -2.171 1.00 0.00 O ATOM 130 CB PRO A 12 -10.239 -1.702 -0.242 1.00 0.00 C ATOM 131 CG PRO A 12 -10.167 -1.551 1.239 1.00 0.00 C ATOM 132 CD PRO A 12 -9.654 -2.863 1.765 1.00 0.00 C ATOM 0 HA PRO A 12 -9.280 -3.286 -1.444 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.140 -0.739 -0.744 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.195 -2.125 -0.551 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.502 -0.733 1.516 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.147 -1.320 1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.041 -2.727 2.656 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.469 -3.533 2.038 1.00 0.00 H new ATOM 140 N TYR A 13 -7.207 -1.207 -0.010 1.00 0.00 N ATOM 141 CA TYR A 13 -6.018 -0.401 -0.261 1.00 0.00 C ATOM 142 C TYR A 13 -4.752 -1.168 0.110 1.00 0.00 C ATOM 143 O TYR A 13 -4.684 -1.803 1.163 1.00 0.00 O ATOM 144 CB TYR A 13 -6.086 0.906 0.531 1.00 0.00 C ATOM 145 CG TYR A 13 -7.470 1.515 0.576 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.963 2.247 -0.497 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.283 1.358 1.691 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.226 2.806 -0.460 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.548 1.912 1.737 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.014 2.635 0.659 1.00 0.00 C ATOM 151 OH TYR A 13 -11.273 3.190 0.700 1.00 0.00 O ATOM 0 H TYR A 13 -7.491 -1.247 0.969 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.984 -0.172 -1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.746 0.722 1.550 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.396 1.625 0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.349 2.381 -1.375 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.920 0.793 2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.594 3.373 -1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.168 1.780 2.611 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.697 2.976 1.557 1.00 0.00 H new ATOM 161 N ILE A 14 -3.752 -1.103 -0.762 1.00 0.00 N ATOM 162 CA ILE A 14 -2.487 -1.788 -0.527 1.00 0.00 C ATOM 163 C ILE A 14 -1.326 -1.032 -1.162 1.00 0.00 C ATOM 164 O ILE A 14 -1.331 -0.757 -2.363 1.00 0.00 O ATOM 165 CB ILE A 14 -2.515 -3.225 -1.081 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.649 -4.023 -0.435 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.177 -3.909 -0.844 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.013 -3.706 -1.008 1.00 0.00 C ATOM 0 H ILE A 14 -3.793 -0.583 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.344 -1.826 0.553 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.694 -3.181 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.450 -5.087 -0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.659 -3.823 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.212 -4.924 -1.241 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.388 -3.350 -1.347 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.971 -3.945 0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.769 -4.308 -0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.233 -2.649 -0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.021 -3.933 -2.074 1.00 0.00 H new ATOM 180 N CYS A 15 -0.328 -0.700 -0.349 1.00 0.00 N ATOM 181 CA CYS A 15 0.842 0.023 -0.831 1.00 0.00 C ATOM 182 C CYS A 15 1.510 -0.726 -1.980 1.00 0.00 C ATOM 183 O CYS A 15 1.982 -1.851 -1.812 1.00 0.00 O ATOM 184 CB CYS A 15 1.843 0.231 0.308 1.00 0.00 C ATOM 185 SG CYS A 15 3.235 1.328 -0.116 1.00 0.00 S ATOM 0 H CYS A 15 -0.307 -0.921 0.647 1.00 0.00 H new ATOM 0 HA CYS A 15 0.512 0.995 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.317 0.645 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.238 -0.738 0.612 1.00 0.00 H new ATOM 190 N THR A 16 1.548 -0.094 -3.149 1.00 0.00 N ATOM 191 CA THR A 16 2.156 -0.700 -4.326 1.00 0.00 C ATOM 192 C THR A 16 3.650 -0.401 -4.389 1.00 0.00 C ATOM 193 O THR A 16 4.234 -0.328 -5.470 1.00 0.00 O ATOM 194 CB THR A 16 1.490 -0.203 -5.623 1.00 0.00 C ATOM 195 OG1 THR A 16 2.049 -0.881 -6.753 1.00 0.00 O ATOM 196 CG2 THR A 16 1.674 1.299 -5.784 1.00 0.00 C ATOM 0 H THR A 16 1.164 0.838 -3.305 1.00 0.00 H new ATOM 0 HA THR A 16 2.006 -1.776 -4.239 1.00 0.00 H new ATOM 0 HB THR A 16 0.423 -0.419 -5.563 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.027 -0.824 -6.718 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.196 1.627 -6.707 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.221 1.814 -4.937 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.738 1.533 -5.824 1.00 0.00 H new ATOM 204 N VAL A 17 4.264 -0.228 -3.223 1.00 0.00 N ATOM 205 CA VAL A 17 5.690 0.062 -3.145 1.00 0.00 C ATOM 206 C VAL A 17 6.422 -0.995 -2.327 1.00 0.00 C ATOM 207 O VAL A 17 7.454 -1.518 -2.749 1.00 0.00 O ATOM 208 CB VAL A 17 5.949 1.447 -2.522 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.442 1.706 -2.396 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.278 2.535 -3.347 1.00 0.00 C ATOM 0 H VAL A 17 3.795 -0.284 -2.319 1.00 0.00 H new ATOM 0 HA VAL A 17 6.070 0.055 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 17 5.517 1.463 -1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.605 2.689 -1.954 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.891 0.943 -1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.902 1.672 -3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.471 3.507 -2.893 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.678 2.522 -4.361 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.203 2.356 -3.379 1.00 0.00 H new ATOM 220 N CYS A 18 5.882 -1.307 -1.154 1.00 0.00 N ATOM 221 CA CYS A 18 6.483 -2.303 -0.275 1.00 0.00 C ATOM 222 C CYS A 18 5.612 -3.553 -0.194 1.00 0.00 C ATOM 223 O CYS A 18 6.118 -4.674 -0.169 1.00 0.00 O ATOM 224 CB CYS A 18 6.689 -1.720 1.125 1.00 0.00 C ATOM 225 SG CYS A 18 5.142 -1.287 1.985 1.00 0.00 S ATOM 0 H CYS A 18 5.028 -0.884 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 18 7.451 -2.582 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.239 -2.441 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.311 -0.828 1.048 1.00 0.00 H new ATOM 230 N GLY A 19 4.298 -3.351 -0.154 1.00 0.00 N ATOM 231 CA GLY A 19 3.378 -4.471 -0.077 1.00 0.00 C ATOM 232 C GLY A 19 2.615 -4.505 1.233 1.00 0.00 C ATOM 233 O GLY A 19 2.365 -5.575 1.787 1.00 0.00 O ATOM 0 H GLY A 19 3.855 -2.433 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.671 -4.414 -0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.933 -5.402 -0.195 1.00 0.00 H new ATOM 237 N LYS A 20 2.244 -3.330 1.730 1.00 0.00 N ATOM 238 CA LYS A 20 1.505 -3.228 2.983 1.00 0.00 C ATOM 239 C LYS A 20 0.026 -2.963 2.723 1.00 0.00 C ATOM 240 O LYS A 20 -0.347 -2.461 1.663 1.00 0.00 O ATOM 241 CB LYS A 20 2.089 -2.112 3.853 1.00 0.00 C ATOM 242 CG LYS A 20 1.718 -2.229 5.322 1.00 0.00 C ATOM 243 CD LYS A 20 2.633 -1.389 6.197 1.00 0.00 C ATOM 244 CE LYS A 20 2.366 -1.630 7.675 1.00 0.00 C ATOM 245 NZ LYS A 20 0.973 -1.268 8.053 1.00 0.00 N ATOM 0 H LYS A 20 2.443 -2.435 1.284 1.00 0.00 H new ATOM 0 HA LYS A 20 1.598 -4.178 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.175 -2.120 3.759 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.744 -1.150 3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.685 -1.911 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.775 -3.273 5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.673 -1.626 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.489 -0.333 5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.545 -2.679 7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.067 -1.046 8.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.950 -0.971 9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.642 -0.487 7.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.353 -2.093 7.923 1.00 0.00 H new ATOM 259 N ALA A 21 -0.812 -3.303 3.697 1.00 0.00 N ATOM 260 CA ALA A 21 -2.250 -3.098 3.573 1.00 0.00 C ATOM 261 C ALA A 21 -2.750 -2.086 4.599 1.00 0.00 C ATOM 262 O ALA A 21 -2.105 -1.853 5.621 1.00 0.00 O ATOM 263 CB ALA A 21 -2.986 -4.420 3.730 1.00 0.00 C ATOM 0 H ALA A 21 -0.520 -3.721 4.580 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.452 -2.698 2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.059 -4.253 3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.657 -5.114 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.770 -4.842 4.711 1.00 0.00 H new ATOM 269 N PHE A 22 -3.903 -1.488 4.319 1.00 0.00 N ATOM 270 CA PHE A 22 -4.489 -0.500 5.217 1.00 0.00 C ATOM 271 C PHE A 22 -6.010 -0.481 5.087 1.00 0.00 C ATOM 272 O PHE A 22 -6.552 -0.581 3.986 1.00 0.00 O ATOM 273 CB PHE A 22 -3.923 0.890 4.919 1.00 0.00 C ATOM 274 CG PHE A 22 -2.460 1.021 5.229 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.505 0.642 4.299 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.039 1.523 6.450 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.157 0.760 4.583 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.693 1.644 6.739 1.00 0.00 C ATOM 279 CZ PHE A 22 0.249 1.263 5.803 1.00 0.00 C ATOM 0 H PHE A 22 -4.450 -1.670 3.478 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.233 -0.778 6.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.085 1.121 3.866 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.476 1.630 5.497 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.817 0.250 3.342 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.772 1.823 7.185 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.578 0.459 3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.378 2.036 7.695 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.302 1.358 6.025 1.00 0.00 H new ATOM 289 N THR A 23 -6.693 -0.352 6.220 1.00 0.00 N ATOM 290 CA THR A 23 -8.150 -0.322 6.235 1.00 0.00 C ATOM 291 C THR A 23 -8.684 0.834 5.398 1.00 0.00 C ATOM 292 O THR A 23 -9.469 0.632 4.471 1.00 0.00 O ATOM 293 CB THR A 23 -8.695 -0.197 7.670 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.240 1.025 8.262 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.249 -1.376 8.523 1.00 0.00 C ATOM 0 H THR A 23 -6.260 -0.267 7.140 1.00 0.00 H new ATOM 0 HA THR A 23 -8.490 -1.265 5.807 1.00 0.00 H new ATOM 0 HB THR A 23 -9.784 -0.194 7.623 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.592 1.098 9.174 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.646 -1.266 9.532 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.621 -2.303 8.086 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.160 -1.405 8.563 1.00 0.00 H new ATOM 303 N ASP A 24 -8.254 2.047 5.729 1.00 0.00 N ATOM 304 CA ASP A 24 -8.688 3.236 5.006 1.00 0.00 C ATOM 305 C ASP A 24 -7.658 3.640 3.956 1.00 0.00 C ATOM 306 O ASP A 24 -6.544 3.116 3.931 1.00 0.00 O ATOM 307 CB ASP A 24 -8.923 4.393 5.979 1.00 0.00 C ATOM 308 CG ASP A 24 -10.145 4.177 6.850 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.129 3.588 6.356 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.118 4.599 8.026 1.00 0.00 O ATOM 0 H ASP A 24 -7.605 2.232 6.494 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.624 3.001 4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.045 4.515 6.613 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.040 5.319 5.416 1.00 0.00 H new ATOM 315 N ARG A 25 -8.038 4.574 3.090 1.00 0.00 N ATOM 316 CA ARG A 25 -7.149 5.046 2.036 1.00 0.00 C ATOM 317 C ARG A 25 -6.146 6.058 2.584 1.00 0.00 C ATOM 318 O ARG A 25 -4.949 5.971 2.309 1.00 0.00 O ATOM 319 CB ARG A 25 -7.957 5.677 0.901 1.00 0.00 C ATOM 320 CG ARG A 25 -7.110 6.455 -0.091 1.00 0.00 C ATOM 321 CD ARG A 25 -6.289 5.527 -0.972 1.00 0.00 C ATOM 322 NE ARG A 25 -7.113 4.847 -1.968 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.627 4.311 -3.082 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.328 4.375 -3.341 1.00 0.00 N ATOM 325 NH2 ARG A 25 -7.440 3.709 -3.940 1.00 0.00 N ATOM 0 H ARG A 25 -8.956 5.019 3.098 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.600 4.188 1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.495 4.892 0.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.706 6.344 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.755 7.074 -0.715 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.445 7.130 0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.510 6.100 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.787 4.786 -0.350 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.117 4.780 -1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.699 4.837 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.958 3.962 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.440 3.657 -3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.065 3.298 -4.795 1.00 0.00 H new ATOM 339 N SER A 26 -6.643 7.016 3.358 1.00 0.00 N ATOM 340 CA SER A 26 -5.792 8.047 3.941 1.00 0.00 C ATOM 341 C SER A 26 -4.606 7.424 4.670 1.00 0.00 C ATOM 342 O SER A 26 -3.479 7.907 4.570 1.00 0.00 O ATOM 343 CB SER A 26 -6.598 8.918 4.906 1.00 0.00 C ATOM 344 OG SER A 26 -7.602 9.646 4.220 1.00 0.00 O ATOM 0 H SER A 26 -7.631 7.100 3.597 1.00 0.00 H new ATOM 0 HA SER A 26 -5.412 8.670 3.131 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.057 8.291 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.931 9.609 5.420 1.00 0.00 H new ATOM 0 HG SER A 26 -8.104 10.193 4.860 1.00 0.00 H new ATOM 350 N ASN A 27 -4.869 6.347 5.403 1.00 0.00 N ATOM 351 CA ASN A 27 -3.824 5.657 6.150 1.00 0.00 C ATOM 352 C ASN A 27 -2.760 5.100 5.209 1.00 0.00 C ATOM 353 O ASN A 27 -1.590 4.984 5.577 1.00 0.00 O ATOM 354 CB ASN A 27 -4.427 4.524 6.983 1.00 0.00 C ATOM 355 CG ASN A 27 -5.045 5.022 8.275 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.466 5.856 8.972 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.227 4.511 8.601 1.00 0.00 N ATOM 0 H ASN A 27 -5.797 5.933 5.496 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.352 6.379 6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.187 4.009 6.395 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.652 3.793 7.212 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.692 4.808 9.459 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.670 3.822 7.993 1.00 0.00 H new ATOM 364 N LEU A 28 -3.173 4.759 3.994 1.00 0.00 N ATOM 365 CA LEU A 28 -2.256 4.215 2.998 1.00 0.00 C ATOM 366 C LEU A 28 -1.367 5.312 2.420 1.00 0.00 C ATOM 367 O LEU A 28 -0.188 5.088 2.146 1.00 0.00 O ATOM 368 CB LEU A 28 -3.038 3.531 1.876 1.00 0.00 C ATOM 369 CG LEU A 28 -2.219 3.083 0.664 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.153 2.081 1.081 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.127 2.486 -0.402 1.00 0.00 C ATOM 0 H LEU A 28 -4.137 4.849 3.674 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.620 3.479 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.542 2.658 2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.814 4.214 1.532 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.722 3.957 0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.580 1.774 0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.485 2.542 1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.629 1.208 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.528 2.173 -1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.652 1.623 0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.853 3.234 -0.722 1.00 0.00 H new ATOM 383 N ILE A 29 -1.941 6.496 2.238 1.00 0.00 N ATOM 384 CA ILE A 29 -1.200 7.628 1.696 1.00 0.00 C ATOM 385 C ILE A 29 -0.187 8.157 2.705 1.00 0.00 C ATOM 386 O ILE A 29 0.929 8.530 2.345 1.00 0.00 O ATOM 387 CB ILE A 29 -2.144 8.774 1.284 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.270 8.241 0.395 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.368 9.868 0.567 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.387 9.237 0.174 1.00 0.00 C ATOM 0 H ILE A 29 -2.917 6.696 2.458 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.674 7.266 0.813 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.588 9.201 2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.854 7.953 -0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.682 7.339 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.049 10.670 0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.599 10.263 1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.899 9.456 -0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.150 8.792 -0.465 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.829 9.507 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.988 10.131 -0.306 1.00 0.00 H new ATOM 402 N LYS A 30 -0.584 8.186 3.973 1.00 0.00 N ATOM 403 CA LYS A 30 0.290 8.666 5.038 1.00 0.00 C ATOM 404 C LYS A 30 1.411 7.669 5.313 1.00 0.00 C ATOM 405 O LYS A 30 2.373 7.979 6.016 1.00 0.00 O ATOM 406 CB LYS A 30 -0.516 8.908 6.316 1.00 0.00 C ATOM 407 CG LYS A 30 -0.645 7.678 7.197 1.00 0.00 C ATOM 408 CD LYS A 30 -1.477 7.963 8.436 1.00 0.00 C ATOM 409 CE LYS A 30 -0.654 8.651 9.514 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.508 9.172 10.616 1.00 0.00 N ATOM 0 H LYS A 30 -1.505 7.883 4.288 1.00 0.00 H new ATOM 0 HA LYS A 30 0.736 9.606 4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.043 9.706 6.888 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.513 9.257 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.103 6.869 6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.347 7.337 7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.326 8.592 8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.882 7.029 8.826 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.073 7.948 9.920 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.091 9.473 9.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.910 9.634 11.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.186 9.862 10.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.027 8.385 11.055 1.00 0.00 H new ATOM 424 N HIS A 31 1.281 6.470 4.753 1.00 0.00 N ATOM 425 CA HIS A 31 2.285 5.428 4.936 1.00 0.00 C ATOM 426 C HIS A 31 3.299 5.443 3.796 1.00 0.00 C ATOM 427 O HIS A 31 4.472 5.128 3.992 1.00 0.00 O ATOM 428 CB HIS A 31 1.617 4.056 5.022 1.00 0.00 C ATOM 429 CG HIS A 31 2.501 2.930 4.579 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.371 2.279 5.427 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.643 2.340 3.370 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.013 1.338 4.758 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.589 1.354 3.507 1.00 0.00 N ATOM 0 H HIS A 31 0.491 6.196 4.169 1.00 0.00 H new ATOM 0 HA HIS A 31 2.812 5.626 5.869 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.303 3.878 6.051 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.715 4.061 4.410 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.499 2.491 6.417 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.111 2.597 2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.758 0.670 5.165 1.00 0.00 H new ATOM 441 N GLN A 32 2.837 5.810 2.605 1.00 0.00 N ATOM 442 CA GLN A 32 3.703 5.865 1.433 1.00 0.00 C ATOM 443 C GLN A 32 4.815 6.890 1.626 1.00 0.00 C ATOM 444 O GLN A 32 5.797 6.905 0.882 1.00 0.00 O ATOM 445 CB GLN A 32 2.888 6.207 0.185 1.00 0.00 C ATOM 446 CG GLN A 32 2.119 5.025 -0.383 1.00 0.00 C ATOM 447 CD GLN A 32 1.498 5.326 -1.732 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.138 5.912 -2.606 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.244 4.927 -1.909 1.00 0.00 N ATOM 0 H GLN A 32 1.868 6.074 2.426 1.00 0.00 H new ATOM 0 HA GLN A 32 4.158 4.883 1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.185 7.004 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.559 6.595 -0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.791 4.172 -0.479 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.335 4.736 0.317 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.249 4.445 -1.157 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.227 5.103 -2.797 1.00 0.00 H new ATOM 458 N LYS A 33 4.656 7.748 2.628 1.00 0.00 N ATOM 459 CA LYS A 33 5.646 8.777 2.920 1.00 0.00 C ATOM 460 C LYS A 33 6.981 8.153 3.313 1.00 0.00 C ATOM 461 O LYS A 33 8.025 8.802 3.245 1.00 0.00 O ATOM 462 CB LYS A 33 5.148 9.689 4.044 1.00 0.00 C ATOM 463 CG LYS A 33 4.061 10.656 3.606 1.00 0.00 C ATOM 464 CD LYS A 33 4.647 11.885 2.932 1.00 0.00 C ATOM 465 CE LYS A 33 3.584 12.944 2.682 1.00 0.00 C ATOM 466 NZ LYS A 33 4.160 14.317 2.677 1.00 0.00 N ATOM 0 H LYS A 33 3.849 7.751 3.252 1.00 0.00 H new ATOM 0 HA LYS A 33 5.793 9.369 2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.768 9.073 4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.990 10.257 4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.380 10.153 2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.473 10.960 4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.437 12.302 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.106 11.598 1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.097 12.751 1.726 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.815 12.875 3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.404 15.010 2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.603 14.511 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.876 14.390 1.926 1.00 0.00 H new ATOM 480 N ILE A 34 6.940 6.889 3.721 1.00 0.00 N ATOM 481 CA ILE A 34 8.147 6.177 4.121 1.00 0.00 C ATOM 482 C ILE A 34 8.952 5.731 2.905 1.00 0.00 C ATOM 483 O ILE A 34 10.081 5.257 3.033 1.00 0.00 O ATOM 484 CB ILE A 34 7.814 4.943 4.982 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.334 3.791 4.097 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.762 5.293 6.023 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.998 2.535 4.869 1.00 0.00 C ATOM 0 H ILE A 34 6.084 6.337 3.783 1.00 0.00 H new ATOM 0 HA ILE A 34 8.742 6.873 4.712 1.00 0.00 H new ATOM 0 HB ILE A 34 8.718 4.625 5.501 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.453 4.113 3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.107 3.561 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.537 4.412 6.624 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.139 6.086 6.669 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.855 5.633 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.665 1.761 4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.883 2.188 5.403 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.204 2.749 5.584 1.00 0.00 H new ATOM 499 N HIS A 35 8.363 5.889 1.723 1.00 0.00 N ATOM 500 CA HIS A 35 9.027 5.505 0.482 1.00 0.00 C ATOM 501 C HIS A 35 9.373 6.735 -0.352 1.00 0.00 C ATOM 502 O HIS A 35 9.531 6.649 -1.570 1.00 0.00 O ATOM 503 CB HIS A 35 8.135 4.562 -0.327 1.00 0.00 C ATOM 504 CG HIS A 35 7.601 3.413 0.472 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.410 2.468 1.067 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.329 3.060 0.773 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.659 1.583 1.698 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.392 1.920 1.536 1.00 0.00 N ATOM 0 H HIS A 35 7.429 6.280 1.599 1.00 0.00 H new ATOM 0 HA HIS A 35 9.952 4.989 0.738 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.299 5.128 -0.738 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.703 4.174 -1.172 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.429 2.454 1.026 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.432 3.579 0.469 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.020 0.729 2.252 1.00 0.00 H new ATOM 516 N THR A 36 9.488 7.881 0.313 1.00 0.00 N ATOM 517 CA THR A 36 9.814 9.129 -0.367 1.00 0.00 C ATOM 518 C THR A 36 10.094 10.243 0.635 1.00 0.00 C ATOM 519 O THR A 36 9.449 10.330 1.679 1.00 0.00 O ATOM 520 CB THR A 36 8.675 9.572 -1.304 1.00 0.00 C ATOM 521 OG1 THR A 36 9.175 10.490 -2.283 1.00 0.00 O ATOM 522 CG2 THR A 36 7.549 10.226 -0.517 1.00 0.00 C ATOM 0 H THR A 36 9.360 7.971 1.321 1.00 0.00 H new ATOM 0 HA THR A 36 10.710 8.942 -0.959 1.00 0.00 H new ATOM 0 HB THR A 36 8.281 8.687 -1.804 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.445 10.766 -2.876 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.756 10.530 -1.201 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.151 9.515 0.207 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.932 11.102 0.007 1.00 0.00 H new ATOM 530 N GLY A 37 11.061 11.096 0.310 1.00 0.00 N ATOM 531 CA GLY A 37 11.409 12.195 1.192 1.00 0.00 C ATOM 532 C GLY A 37 12.853 12.135 1.651 1.00 0.00 C ATOM 533 O GLY A 37 13.699 11.544 0.981 1.00 0.00 O ATOM 0 H GLY A 37 11.610 11.045 -0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.234 13.140 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.753 12.180 2.063 1.00 0.00 H new ATOM 537 N GLU A 38 13.135 12.749 2.795 1.00 0.00 N ATOM 538 CA GLU A 38 14.487 12.765 3.341 1.00 0.00 C ATOM 539 C GLU A 38 15.116 11.376 3.275 1.00 0.00 C ATOM 540 O GLU A 38 16.264 11.220 2.858 1.00 0.00 O ATOM 541 CB GLU A 38 14.471 13.262 4.788 1.00 0.00 C ATOM 542 CG GLU A 38 15.855 13.382 5.405 1.00 0.00 C ATOM 543 CD GLU A 38 16.834 14.111 4.504 1.00 0.00 C ATOM 544 OE1 GLU A 38 16.817 15.360 4.497 1.00 0.00 O ATOM 545 OE2 GLU A 38 17.616 13.432 3.807 1.00 0.00 O ATOM 0 H GLU A 38 12.445 13.242 3.362 1.00 0.00 H new ATOM 0 HA GLU A 38 15.087 13.446 2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.981 14.235 4.824 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.871 12.580 5.391 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.780 13.909 6.356 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.240 12.386 5.622 1.00 0.00 H new ATOM 552 N LYS A 39 14.356 10.368 3.690 1.00 0.00 N ATOM 553 CA LYS A 39 14.836 8.992 3.679 1.00 0.00 C ATOM 554 C LYS A 39 15.630 8.703 2.409 1.00 0.00 C ATOM 555 O LYS A 39 15.282 9.149 1.316 1.00 0.00 O ATOM 556 CB LYS A 39 13.660 8.019 3.791 1.00 0.00 C ATOM 557 CG LYS A 39 14.011 6.718 4.491 1.00 0.00 C ATOM 558 CD LYS A 39 12.766 5.975 4.946 1.00 0.00 C ATOM 559 CE LYS A 39 12.993 4.472 4.977 1.00 0.00 C ATOM 560 NZ LYS A 39 13.522 4.018 6.293 1.00 0.00 N ATOM 0 H LYS A 39 13.404 10.479 4.039 1.00 0.00 H new ATOM 0 HA LYS A 39 15.495 8.856 4.537 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.848 8.505 4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.288 7.795 2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.587 6.085 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.646 6.927 5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.477 6.321 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.938 6.205 4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.055 3.959 4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.693 4.194 4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.663 2.988 6.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.430 4.488 6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.843 4.260 7.042 1.00 0.00 H new ATOM 574 N PRO A 40 16.721 7.937 2.554 1.00 0.00 N ATOM 575 CA PRO A 40 17.586 7.570 1.429 1.00 0.00 C ATOM 576 C PRO A 40 16.909 6.594 0.472 1.00 0.00 C ATOM 577 O PRO A 40 16.495 5.506 0.870 1.00 0.00 O ATOM 578 CB PRO A 40 18.788 6.907 2.106 1.00 0.00 C ATOM 579 CG PRO A 40 18.258 6.396 3.401 1.00 0.00 C ATOM 580 CD PRO A 40 17.196 7.370 3.828 1.00 0.00 C ATOM 0 HA PRO A 40 17.847 8.434 0.817 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.190 6.098 1.496 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.597 7.620 2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.845 5.394 3.285 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.049 6.330 4.148 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.392 6.875 4.372 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.598 8.141 4.486 1.00 0.00 H new ATOM 588 N SER A 41 16.800 6.992 -0.792 1.00 0.00 N ATOM 589 CA SER A 41 16.169 6.153 -1.805 1.00 0.00 C ATOM 590 C SER A 41 17.172 5.760 -2.885 1.00 0.00 C ATOM 591 O SER A 41 17.283 6.423 -3.916 1.00 0.00 O ATOM 592 CB SER A 41 14.983 6.884 -2.436 1.00 0.00 C ATOM 593 OG SER A 41 15.412 8.030 -3.152 1.00 0.00 O ATOM 0 H SER A 41 17.140 7.889 -1.139 1.00 0.00 H new ATOM 0 HA SER A 41 15.810 5.246 -1.319 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.452 6.210 -3.108 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.279 7.180 -1.658 1.00 0.00 H new ATOM 0 HG SER A 41 16.125 7.778 -3.775 1.00 0.00 H new ATOM 599 N GLY A 42 17.902 4.676 -2.641 1.00 0.00 N ATOM 600 CA GLY A 42 18.886 4.212 -3.601 1.00 0.00 C ATOM 601 C GLY A 42 18.266 3.837 -4.932 1.00 0.00 C ATOM 602 O GLY A 42 17.087 3.494 -5.017 1.00 0.00 O ATOM 0 H GLY A 42 17.829 4.111 -1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.632 4.992 -3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.409 3.348 -3.191 1.00 0.00 H new ATOM 606 N PRO A 43 19.071 3.902 -6.003 1.00 0.00 N ATOM 607 CA PRO A 43 18.616 3.571 -7.357 1.00 0.00 C ATOM 608 C PRO A 43 18.344 2.081 -7.529 1.00 0.00 C ATOM 609 O PRO A 43 17.799 1.653 -8.546 1.00 0.00 O ATOM 610 CB PRO A 43 19.786 4.007 -8.241 1.00 0.00 C ATOM 611 CG PRO A 43 20.979 3.944 -7.350 1.00 0.00 C ATOM 612 CD PRO A 43 20.488 4.303 -5.975 1.00 0.00 C ATOM 0 HA PRO A 43 17.674 4.061 -7.602 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.899 3.347 -9.101 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.635 5.014 -8.629 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.421 2.947 -7.359 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.751 4.638 -7.682 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.041 3.772 -5.200 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.600 5.368 -5.774 1.00 0.00 H new ATOM 620 N SER A 44 18.728 1.294 -6.528 1.00 0.00 N ATOM 621 CA SER A 44 18.529 -0.149 -6.571 1.00 0.00 C ATOM 622 C SER A 44 17.164 -0.492 -7.161 1.00 0.00 C ATOM 623 O SER A 44 16.163 -0.549 -6.447 1.00 0.00 O ATOM 624 CB SER A 44 18.654 -0.745 -5.167 1.00 0.00 C ATOM 625 OG SER A 44 20.010 -0.809 -4.760 1.00 0.00 O ATOM 0 H SER A 44 19.179 1.632 -5.678 1.00 0.00 H new ATOM 0 HA SER A 44 19.301 -0.578 -7.210 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.087 -0.140 -4.460 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.219 -1.744 -5.152 1.00 0.00 H new ATOM 0 HG SER A 44 20.064 -1.192 -3.859 1.00 0.00 H new ATOM 631 N SER A 45 17.133 -0.720 -8.470 1.00 0.00 N ATOM 632 CA SER A 45 15.891 -1.053 -9.159 1.00 0.00 C ATOM 633 C SER A 45 16.079 -2.271 -10.058 1.00 0.00 C ATOM 634 O SER A 45 15.430 -2.397 -11.095 1.00 0.00 O ATOM 635 CB SER A 45 15.408 0.138 -9.989 1.00 0.00 C ATOM 636 OG SER A 45 14.076 -0.058 -10.433 1.00 0.00 O ATOM 0 H SER A 45 17.953 -0.680 -9.075 1.00 0.00 H new ATOM 0 HA SER A 45 15.139 -1.291 -8.406 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.466 1.049 -9.393 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.065 0.277 -10.848 1.00 0.00 H new ATOM 0 HG SER A 45 13.971 -0.977 -10.757 1.00 0.00 H new ATOM 642 N GLY A 46 16.974 -3.167 -9.651 1.00 0.00 N ATOM 643 CA GLY A 46 17.232 -4.364 -10.431 1.00 0.00 C ATOM 644 C GLY A 46 18.596 -4.959 -10.144 1.00 0.00 C ATOM 645 O GLY A 46 19.077 -4.839 -9.018 1.00 0.00 O ATOM 0 H GLY A 46 17.524 -3.085 -8.796 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.463 -5.106 -10.217 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.159 -4.126 -11.492 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.655 1.037 1.740 1.00 0.00 ZN