USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 24 SER OG : rot 180:sc=-0.000118 USER MOD Set 1.2: A 27 ASN : amide:sc= 0 X(o=-0.00012,f=-0.23) 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 36:sc= 0.735 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 159:sc= -0.92 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0407) USER MOD Single : A 17 LYS NZ :NH3+ 141:sc= -0.491 (180deg=-1.09) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 23 ASN : amide:sc= -0.0392 X(o=-0.039,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 169:sc= 0 (180deg=-0.00771) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 33 LYS NZ :NH3+ 156:sc= 0.24 (180deg=0.202) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 41:sc= 0.0539 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.970 -12.580 11.309 1.00 0.00 N ATOM 2 CA GLY A 1 8.159 -12.930 9.913 1.00 0.00 C ATOM 3 C GLY A 1 6.845 -13.134 9.184 1.00 0.00 C ATOM 4 O GLY A 1 6.156 -14.131 9.401 1.00 0.00 O ATOM 0 H1 GLY A 1 8.897 -12.451 11.763 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.426 -11.696 11.375 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.451 -13.342 11.791 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.727 -12.143 9.418 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.753 -13.842 9.847 1.00 0.00 H new ATOM 8 N SER A 2 6.497 -12.188 8.319 1.00 0.00 N ATOM 9 CA SER A 2 5.255 -12.266 7.560 1.00 0.00 C ATOM 10 C SER A 2 5.501 -12.857 6.175 1.00 0.00 C ATOM 11 O SER A 2 5.712 -12.128 5.205 1.00 0.00 O ATOM 12 CB SER A 2 4.624 -10.878 7.430 1.00 0.00 C ATOM 13 OG SER A 2 3.862 -10.554 8.580 1.00 0.00 O ATOM 0 H SER A 2 7.058 -11.358 8.126 1.00 0.00 H new ATOM 0 HA SER A 2 4.569 -12.920 8.099 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.406 -10.132 7.286 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.986 -10.846 6.547 1.00 0.00 H new ATOM 0 HG SER A 2 3.471 -9.662 8.473 1.00 0.00 H new ATOM 19 N SER A 3 5.471 -14.183 6.090 1.00 0.00 N ATOM 20 CA SER A 3 5.694 -14.874 4.826 1.00 0.00 C ATOM 21 C SER A 3 4.636 -15.950 4.600 1.00 0.00 C ATOM 22 O SER A 3 4.662 -17.004 5.233 1.00 0.00 O ATOM 23 CB SER A 3 7.089 -15.501 4.802 1.00 0.00 C ATOM 24 OG SER A 3 7.252 -16.422 5.867 1.00 0.00 O ATOM 0 H SER A 3 5.294 -14.801 6.882 1.00 0.00 H new ATOM 0 HA SER A 3 5.619 -14.141 4.022 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.247 -16.009 3.850 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.844 -14.718 4.875 1.00 0.00 H new ATOM 0 HG SER A 3 6.405 -16.887 6.030 1.00 0.00 H new ATOM 30 N GLY A 4 3.704 -15.674 3.693 1.00 0.00 N ATOM 31 CA GLY A 4 2.650 -16.627 3.399 1.00 0.00 C ATOM 32 C GLY A 4 1.562 -16.036 2.524 1.00 0.00 C ATOM 33 O GLY A 4 0.838 -15.134 2.946 1.00 0.00 O ATOM 0 H GLY A 4 3.660 -14.808 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.079 -17.497 2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.211 -16.978 4.333 1.00 0.00 H new ATOM 37 N SER A 5 1.446 -16.544 1.302 1.00 0.00 N ATOM 38 CA SER A 5 0.442 -16.057 0.363 1.00 0.00 C ATOM 39 C SER A 5 -0.956 -16.500 0.785 1.00 0.00 C ATOM 40 O SER A 5 -1.299 -17.678 0.697 1.00 0.00 O ATOM 41 CB SER A 5 0.745 -16.563 -1.048 1.00 0.00 C ATOM 42 OG SER A 5 1.882 -15.914 -1.590 1.00 0.00 O ATOM 0 H SER A 5 2.035 -17.293 0.938 1.00 0.00 H new ATOM 0 HA SER A 5 0.476 -14.968 0.366 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.914 -17.639 -1.023 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.117 -16.391 -1.692 1.00 0.00 H new ATOM 0 HG SER A 5 2.055 -16.257 -2.492 1.00 0.00 H new ATOM 48 N SER A 6 -1.758 -15.545 1.245 1.00 0.00 N ATOM 49 CA SER A 6 -3.118 -15.835 1.685 1.00 0.00 C ATOM 50 C SER A 6 -4.139 -15.278 0.698 1.00 0.00 C ATOM 51 O SER A 6 -4.592 -14.141 0.831 1.00 0.00 O ATOM 52 CB SER A 6 -3.363 -15.247 3.076 1.00 0.00 C ATOM 53 OG SER A 6 -2.460 -15.789 4.025 1.00 0.00 O ATOM 0 H SER A 6 -1.490 -14.564 1.323 1.00 0.00 H new ATOM 0 HA SER A 6 -3.236 -16.918 1.730 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.252 -14.163 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.388 -15.452 3.386 1.00 0.00 H new ATOM 0 HG SER A 6 -2.636 -15.396 4.905 1.00 0.00 H new ATOM 59 N GLY A 7 -4.497 -16.087 -0.294 1.00 0.00 N ATOM 60 CA GLY A 7 -5.462 -15.659 -1.290 1.00 0.00 C ATOM 61 C GLY A 7 -6.883 -15.670 -0.763 1.00 0.00 C ATOM 62 O GLY A 7 -7.794 -16.177 -1.419 1.00 0.00 O ATOM 0 H GLY A 7 -4.136 -17.032 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.210 -14.653 -1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.395 -16.312 -2.160 1.00 0.00 H new ATOM 66 N THR A 8 -7.076 -15.110 0.428 1.00 0.00 N ATOM 67 CA THR A 8 -8.395 -15.060 1.044 1.00 0.00 C ATOM 68 C THR A 8 -8.959 -13.644 1.024 1.00 0.00 C ATOM 69 O THR A 8 -8.663 -12.835 1.902 1.00 0.00 O ATOM 70 CB THR A 8 -8.355 -15.563 2.500 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.943 -16.934 2.533 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.719 -15.422 3.159 1.00 0.00 C ATOM 0 H THR A 8 -6.334 -14.685 0.985 1.00 0.00 H new ATOM 0 HA THR A 8 -9.041 -15.714 0.458 1.00 0.00 H new ATOM 0 HB THR A 8 -7.638 -14.955 3.052 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.918 -17.246 3.462 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.666 -15.783 4.186 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.017 -14.373 3.158 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.453 -16.008 2.606 1.00 0.00 H new ATOM 80 N GLY A 9 -9.773 -13.350 0.015 1.00 0.00 N ATOM 81 CA GLY A 9 -10.366 -12.031 -0.101 1.00 0.00 C ATOM 82 C GLY A 9 -9.357 -10.976 -0.510 1.00 0.00 C ATOM 83 O GLY A 9 -8.865 -10.220 0.327 1.00 0.00 O ATOM 0 H GLY A 9 -10.032 -14.003 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.172 -12.062 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.813 -11.752 0.853 1.00 0.00 H new ATOM 87 N GLU A 10 -9.047 -10.926 -1.802 1.00 0.00 N ATOM 88 CA GLU A 10 -8.088 -9.958 -2.320 1.00 0.00 C ATOM 89 C GLU A 10 -8.288 -8.592 -1.669 1.00 0.00 C ATOM 90 O GLU A 10 -9.332 -8.321 -1.076 1.00 0.00 O ATOM 91 CB GLU A 10 -8.222 -9.835 -3.839 1.00 0.00 C ATOM 92 CG GLU A 10 -9.565 -9.283 -4.289 1.00 0.00 C ATOM 93 CD GLU A 10 -9.722 -9.288 -5.797 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.443 -10.334 -6.420 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.126 -8.246 -6.354 1.00 0.00 O ATOM 0 H GLU A 10 -9.446 -11.544 -2.508 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.086 -10.314 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.429 -9.188 -4.214 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.073 -10.816 -4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.365 -9.874 -3.842 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.677 -8.264 -3.919 1.00 0.00 H new ATOM 102 N LYS A 11 -7.279 -7.735 -1.784 1.00 0.00 N ATOM 103 CA LYS A 11 -7.342 -6.397 -1.208 1.00 0.00 C ATOM 104 C LYS A 11 -7.572 -5.349 -2.292 1.00 0.00 C ATOM 105 O LYS A 11 -7.046 -5.441 -3.401 1.00 0.00 O ATOM 106 CB LYS A 11 -6.051 -6.085 -0.448 1.00 0.00 C ATOM 107 CG LYS A 11 -4.792 -6.340 -1.258 1.00 0.00 C ATOM 108 CD LYS A 11 -3.540 -6.147 -0.419 1.00 0.00 C ATOM 109 CE LYS A 11 -2.293 -6.595 -1.166 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.055 -8.058 -1.019 1.00 0.00 N ATOM 0 H LYS A 11 -6.407 -7.943 -2.271 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.181 -6.367 -0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.067 -5.041 -0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.018 -6.689 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.813 -7.355 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.766 -5.665 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.443 -5.097 -0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.632 -6.712 0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.394 -6.348 -2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.429 -6.047 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.197 -8.324 -1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.933 -8.291 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.869 -8.582 -1.399 1.00 0.00 H new ATOM 124 N PRO A 12 -8.377 -4.326 -1.966 1.00 0.00 N ATOM 125 CA PRO A 12 -8.693 -3.239 -2.897 1.00 0.00 C ATOM 126 C PRO A 12 -7.493 -2.338 -3.166 1.00 0.00 C ATOM 127 O PRO A 12 -7.191 -2.016 -4.315 1.00 0.00 O ATOM 128 CB PRO A 12 -9.795 -2.461 -2.174 1.00 0.00 C ATOM 129 CG PRO A 12 -9.575 -2.748 -0.729 1.00 0.00 C ATOM 130 CD PRO A 12 -9.039 -4.151 -0.662 1.00 0.00 C ATOM 0 HA PRO A 12 -8.990 -3.615 -3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.726 -1.393 -2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.785 -2.785 -2.496 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.870 -2.040 -0.293 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.505 -2.658 -0.167 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.339 -4.275 0.164 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.837 -4.879 -0.515 1.00 0.00 H new ATOM 138 N TYR A 13 -6.812 -1.935 -2.099 1.00 0.00 N ATOM 139 CA TYR A 13 -5.645 -1.069 -2.220 1.00 0.00 C ATOM 140 C TYR A 13 -4.355 -1.879 -2.143 1.00 0.00 C ATOM 141 O TYR A 13 -4.363 -3.048 -1.756 1.00 0.00 O ATOM 142 CB TYR A 13 -5.658 -0.004 -1.122 1.00 0.00 C ATOM 143 CG TYR A 13 -6.925 0.821 -1.094 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.189 1.759 -2.085 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.858 0.663 -0.076 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.345 2.515 -2.062 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.017 1.414 -0.047 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.256 2.339 -1.042 1.00 0.00 C ATOM 149 OH TYR A 13 -10.409 3.090 -1.017 1.00 0.00 O ATOM 0 H TYR A 13 -7.048 -2.194 -1.141 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.687 -0.579 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.529 -0.490 -0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.805 0.660 -1.261 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.479 1.899 -2.886 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.674 -0.059 0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.534 3.241 -2.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.732 1.278 0.751 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.081 2.639 -0.464 1.00 0.00 H new ATOM 159 N LYS A 14 -3.245 -1.249 -2.514 1.00 0.00 N ATOM 160 CA LYS A 14 -1.945 -1.908 -2.486 1.00 0.00 C ATOM 161 C LYS A 14 -0.822 -0.889 -2.315 1.00 0.00 C ATOM 162 O LYS A 14 -1.001 0.298 -2.588 1.00 0.00 O ATOM 163 CB LYS A 14 -1.729 -2.710 -3.771 1.00 0.00 C ATOM 164 CG LYS A 14 -2.616 -3.938 -3.878 1.00 0.00 C ATOM 165 CD LYS A 14 -2.219 -4.811 -5.057 1.00 0.00 C ATOM 166 CE LYS A 14 -2.914 -4.370 -6.336 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.344 -4.784 -6.362 1.00 0.00 N ATOM 0 H LYS A 14 -3.220 -0.282 -2.838 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.928 -2.587 -1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.914 -2.063 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.685 -3.020 -3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.550 -4.517 -2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.656 -3.629 -3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.139 -4.768 -5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.472 -5.850 -4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.848 -3.286 -6.430 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.397 -4.796 -7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.736 -4.618 -7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.417 -5.795 -6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.879 -4.229 -5.664 1.00 0.00 H new ATOM 181 N CYS A 15 0.335 -1.361 -1.863 1.00 0.00 N ATOM 182 CA CYS A 15 1.487 -0.492 -1.657 1.00 0.00 C ATOM 183 C CYS A 15 2.643 -0.896 -2.568 1.00 0.00 C ATOM 184 O CYS A 15 2.721 -2.039 -3.018 1.00 0.00 O ATOM 185 CB CYS A 15 1.934 -0.541 -0.195 1.00 0.00 C ATOM 186 SG CYS A 15 3.179 0.714 0.245 1.00 0.00 S ATOM 0 H CYS A 15 0.499 -2.341 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 15 1.191 0.527 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.061 -0.411 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.340 -1.530 0.017 1.00 0.00 H new ATOM 191 N GLU A 16 3.539 0.050 -2.833 1.00 0.00 N ATOM 192 CA GLU A 16 4.690 -0.208 -3.690 1.00 0.00 C ATOM 193 C GLU A 16 5.994 -0.029 -2.918 1.00 0.00 C ATOM 194 O GLU A 16 6.965 -0.753 -3.141 1.00 0.00 O ATOM 195 CB GLU A 16 4.670 0.725 -4.903 1.00 0.00 C ATOM 196 CG GLU A 16 3.865 0.186 -6.073 1.00 0.00 C ATOM 197 CD GLU A 16 3.671 1.214 -7.171 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.311 2.366 -6.847 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.878 0.868 -8.352 1.00 0.00 O ATOM 0 H GLU A 16 3.490 1.001 -2.467 1.00 0.00 H new ATOM 0 HA GLU A 16 4.631 -1.241 -4.034 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.258 1.688 -4.603 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.694 0.904 -5.230 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.370 -0.688 -6.484 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.890 -0.147 -5.716 1.00 0.00 H new ATOM 206 N LYS A 17 6.009 0.940 -2.010 1.00 0.00 N ATOM 207 CA LYS A 17 7.191 1.216 -1.203 1.00 0.00 C ATOM 208 C LYS A 17 7.654 -0.039 -0.470 1.00 0.00 C ATOM 209 O LYS A 17 8.851 -0.315 -0.385 1.00 0.00 O ATOM 210 CB LYS A 17 6.899 2.330 -0.195 1.00 0.00 C ATOM 211 CG LYS A 17 7.209 3.721 -0.719 1.00 0.00 C ATOM 212 CD LYS A 17 6.467 4.790 0.065 1.00 0.00 C ATOM 213 CE LYS A 17 5.108 5.090 -0.550 1.00 0.00 C ATOM 214 NZ LYS A 17 4.073 4.115 -0.108 1.00 0.00 N ATOM 0 H LYS A 17 5.214 1.549 -1.814 1.00 0.00 H new ATOM 0 HA LYS A 17 7.988 1.541 -1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.848 2.284 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.482 2.153 0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.282 3.903 -0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.934 3.784 -1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.336 4.462 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.064 5.702 0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.799 6.098 -0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.188 5.067 -1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.174 4.612 0.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.942 3.391 -0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.379 3.660 0.776 1.00 0.00 H new ATOM 228 N CYS A 18 6.698 -0.797 0.058 1.00 0.00 N ATOM 229 CA CYS A 18 7.007 -2.023 0.783 1.00 0.00 C ATOM 230 C CYS A 18 6.267 -3.213 0.179 1.00 0.00 C ATOM 231 O CYS A 18 6.833 -4.293 0.019 1.00 0.00 O ATOM 232 CB CYS A 18 6.636 -1.874 2.260 1.00 0.00 C ATOM 233 SG CYS A 18 4.853 -1.646 2.560 1.00 0.00 S ATOM 0 H CYS A 18 5.703 -0.583 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 18 8.079 -2.204 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.974 -2.759 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.175 -1.022 2.675 1.00 0.00 H new ATOM 238 N GLY A 19 4.997 -3.006 -0.154 1.00 0.00 N ATOM 239 CA GLY A 19 4.200 -4.070 -0.737 1.00 0.00 C ATOM 240 C GLY A 19 3.215 -4.664 0.250 1.00 0.00 C ATOM 241 O GLY A 19 2.889 -5.849 0.178 1.00 0.00 O ATOM 0 H GLY A 19 4.506 -2.121 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.657 -3.682 -1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.861 -4.856 -1.104 1.00 0.00 H new ATOM 245 N LYS A 20 2.739 -3.839 1.177 1.00 0.00 N ATOM 246 CA LYS A 20 1.785 -4.288 2.185 1.00 0.00 C ATOM 247 C LYS A 20 0.352 -4.041 1.726 1.00 0.00 C ATOM 248 O LYS A 20 0.092 -3.141 0.929 1.00 0.00 O ATOM 249 CB LYS A 20 2.038 -3.570 3.512 1.00 0.00 C ATOM 250 CG LYS A 20 3.158 -4.185 4.333 1.00 0.00 C ATOM 251 CD LYS A 20 3.241 -3.565 5.718 1.00 0.00 C ATOM 252 CE LYS A 20 2.355 -4.299 6.711 1.00 0.00 C ATOM 253 NZ LYS A 20 2.993 -5.551 7.204 1.00 0.00 N ATOM 0 H LYS A 20 2.998 -2.855 1.251 1.00 0.00 H new ATOM 0 HA LYS A 20 1.922 -5.360 2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.278 -2.526 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.121 -3.578 4.101 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.996 -5.259 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.107 -4.048 3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.274 -3.586 6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.943 -2.518 5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.137 -3.645 7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.402 -4.538 6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.357 -6.022 7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.178 -6.186 6.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.890 -5.321 7.677 1.00 0.00 H new ATOM 267 N GLY A 21 -0.576 -4.846 2.236 1.00 0.00 N ATOM 268 CA GLY A 21 -1.971 -4.697 1.868 1.00 0.00 C ATOM 269 C GLY A 21 -2.802 -4.085 2.978 1.00 0.00 C ATOM 270 O GLY A 21 -2.409 -4.114 4.145 1.00 0.00 O ATOM 0 H GLY A 21 -0.386 -5.599 2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.044 -4.073 0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.381 -5.673 1.607 1.00 0.00 H new ATOM 274 N TYR A 22 -3.952 -3.527 2.616 1.00 0.00 N ATOM 275 CA TYR A 22 -4.838 -2.901 3.590 1.00 0.00 C ATOM 276 C TYR A 22 -6.291 -2.977 3.132 1.00 0.00 C ATOM 277 O TYR A 22 -6.588 -2.843 1.946 1.00 0.00 O ATOM 278 CB TYR A 22 -4.437 -1.442 3.811 1.00 0.00 C ATOM 279 CG TYR A 22 -3.095 -1.278 4.488 1.00 0.00 C ATOM 280 CD1 TYR A 22 -1.920 -1.248 3.748 1.00 0.00 C ATOM 281 CD2 TYR A 22 -3.003 -1.153 5.869 1.00 0.00 C ATOM 282 CE1 TYR A 22 -0.692 -1.099 4.362 1.00 0.00 C ATOM 283 CE2 TYR A 22 -1.779 -1.003 6.492 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.627 -0.977 5.735 1.00 0.00 C ATOM 285 OH TYR A 22 0.595 -0.828 6.351 1.00 0.00 O ATOM 0 H TYR A 22 -4.292 -3.495 1.655 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.744 -3.443 4.531 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.414 -0.931 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.201 -0.951 4.414 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.968 -1.343 2.673 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.903 -1.173 6.465 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.212 -1.078 3.771 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.725 -0.907 7.566 1.00 0.00 H new ATOM 0 HH TYR A 22 0.466 -0.755 7.320 1.00 0.00 H new ATOM 295 N ASN A 23 -7.194 -3.194 4.083 1.00 0.00 N ATOM 296 CA ASN A 23 -8.617 -3.288 3.779 1.00 0.00 C ATOM 297 C ASN A 23 -9.254 -1.903 3.722 1.00 0.00 C ATOM 298 O ASN A 23 -10.067 -1.618 2.842 1.00 0.00 O ATOM 299 CB ASN A 23 -9.328 -4.145 4.828 1.00 0.00 C ATOM 300 CG ASN A 23 -10.789 -4.377 4.492 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.133 -5.329 3.792 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.656 -3.504 4.990 1.00 0.00 N ATOM 0 H ASN A 23 -6.965 -3.308 5.070 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.724 -3.758 2.801 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.821 -5.106 4.913 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.255 -3.659 5.801 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.652 -3.608 4.797 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.326 -2.729 5.566 1.00 0.00 H new ATOM 309 N SER A 24 -8.879 -1.045 4.665 1.00 0.00 N ATOM 310 CA SER A 24 -9.415 0.309 4.724 1.00 0.00 C ATOM 311 C SER A 24 -8.567 1.267 3.893 1.00 0.00 C ATOM 312 O SER A 24 -7.365 1.062 3.722 1.00 0.00 O ATOM 313 CB SER A 24 -9.477 0.793 6.175 1.00 0.00 C ATOM 314 OG SER A 24 -9.711 2.190 6.237 1.00 0.00 O ATOM 0 H SER A 24 -8.206 -1.264 5.399 1.00 0.00 H new ATOM 0 HA SER A 24 -10.423 0.292 4.310 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.270 0.264 6.704 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.542 0.555 6.681 1.00 0.00 H new ATOM 0 HG SER A 24 -9.748 2.474 7.174 1.00 0.00 H new ATOM 320 N LYS A 25 -9.202 2.313 3.376 1.00 0.00 N ATOM 321 CA LYS A 25 -8.508 3.305 2.563 1.00 0.00 C ATOM 322 C LYS A 25 -7.717 4.270 3.439 1.00 0.00 C ATOM 323 O LYS A 25 -6.634 4.721 3.063 1.00 0.00 O ATOM 324 CB LYS A 25 -9.509 4.081 1.704 1.00 0.00 C ATOM 325 CG LYS A 25 -10.378 5.039 2.500 1.00 0.00 C ATOM 326 CD LYS A 25 -9.735 6.411 2.617 1.00 0.00 C ATOM 327 CE LYS A 25 -10.778 7.502 2.802 1.00 0.00 C ATOM 328 NZ LYS A 25 -10.157 8.809 3.154 1.00 0.00 N ATOM 0 H LYS A 25 -10.197 2.496 3.506 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.810 2.780 1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.965 4.643 0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.150 3.373 1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.352 5.133 2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.552 4.632 3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.045 6.420 3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.147 6.616 1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.357 7.610 1.885 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.476 7.208 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.901 9.526 3.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.625 8.713 4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.511 9.102 2.394 1.00 0.00 H new ATOM 342 N PHE A 26 -8.263 4.583 4.609 1.00 0.00 N ATOM 343 CA PHE A 26 -7.608 5.496 5.540 1.00 0.00 C ATOM 344 C PHE A 26 -6.319 4.886 6.082 1.00 0.00 C ATOM 345 O PHE A 26 -5.338 5.589 6.317 1.00 0.00 O ATOM 346 CB PHE A 26 -8.549 5.841 6.696 1.00 0.00 C ATOM 347 CG PHE A 26 -7.850 6.463 7.871 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.258 5.670 8.841 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.786 7.840 8.006 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.614 6.240 9.924 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.144 8.415 9.087 1.00 0.00 C ATOM 352 CZ PHE A 26 -6.558 7.614 10.047 1.00 0.00 C ATOM 0 H PHE A 26 -9.158 4.218 4.936 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.358 6.409 5.000 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.318 6.525 6.337 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.057 4.934 7.024 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.300 4.595 8.750 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.243 8.472 7.258 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.155 5.611 10.673 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.101 9.490 9.181 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.057 8.061 10.893 1.00 0.00 H new ATOM 362 N ASN A 27 -6.331 3.571 6.280 1.00 0.00 N ATOM 363 CA ASN A 27 -5.164 2.865 6.796 1.00 0.00 C ATOM 364 C ASN A 27 -3.976 3.014 5.850 1.00 0.00 C ATOM 365 O ASN A 27 -2.890 3.426 6.259 1.00 0.00 O ATOM 366 CB ASN A 27 -5.486 1.384 6.999 1.00 0.00 C ATOM 367 CG ASN A 27 -6.182 1.120 8.321 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.199 1.739 8.634 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.635 0.196 9.102 1.00 0.00 N ATOM 0 H ASN A 27 -7.136 2.974 6.091 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.899 3.307 7.757 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.119 1.037 6.182 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.564 0.805 6.955 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.059 -0.026 10.003 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.791 -0.292 8.801 1.00 0.00 H new ATOM 376 N LEU A 28 -4.190 2.676 4.583 1.00 0.00 N ATOM 377 CA LEU A 28 -3.138 2.771 3.577 1.00 0.00 C ATOM 378 C LEU A 28 -2.483 4.149 3.603 1.00 0.00 C ATOM 379 O LEU A 28 -1.270 4.268 3.774 1.00 0.00 O ATOM 380 CB LEU A 28 -3.708 2.491 2.186 1.00 0.00 C ATOM 381 CG LEU A 28 -2.711 2.548 1.028 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.958 1.232 0.906 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.425 2.879 -0.275 1.00 0.00 C ATOM 0 H LEU A 28 -5.083 2.334 4.228 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.379 2.024 3.809 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.167 1.502 2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.504 3.210 1.990 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.989 3.338 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.253 1.292 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.415 1.037 1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.666 0.423 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.700 2.915 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.170 2.112 -0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.917 3.847 -0.184 1.00 0.00 H new ATOM 395 N ASP A 29 -3.296 5.187 3.435 1.00 0.00 N ATOM 396 CA ASP A 29 -2.797 6.557 3.442 1.00 0.00 C ATOM 397 C ASP A 29 -1.798 6.766 4.577 1.00 0.00 C ATOM 398 O ASP A 29 -0.630 7.073 4.340 1.00 0.00 O ATOM 399 CB ASP A 29 -3.957 7.544 3.579 1.00 0.00 C ATOM 400 CG ASP A 29 -3.645 8.893 2.961 1.00 0.00 C ATOM 401 OD1 ASP A 29 -2.449 9.234 2.853 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.598 9.607 2.584 1.00 0.00 O ATOM 0 H ASP A 29 -4.303 5.105 3.292 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.287 6.737 2.496 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.844 7.126 3.103 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.194 7.677 4.634 1.00 0.00 H new ATOM 407 N MET A 30 -2.267 6.598 5.809 1.00 0.00 N ATOM 408 CA MET A 30 -1.415 6.768 6.980 1.00 0.00 C ATOM 409 C MET A 30 -0.194 5.857 6.901 1.00 0.00 C ATOM 410 O MET A 30 0.927 6.278 7.192 1.00 0.00 O ATOM 411 CB MET A 30 -2.203 6.474 8.258 1.00 0.00 C ATOM 412 CG MET A 30 -3.424 7.362 8.436 1.00 0.00 C ATOM 413 SD MET A 30 -2.994 9.056 8.877 1.00 0.00 S ATOM 414 CE MET A 30 -3.011 8.956 10.665 1.00 0.00 C ATOM 0 H MET A 30 -3.232 6.344 6.022 1.00 0.00 H new ATOM 0 HA MET A 30 -1.073 7.803 7.002 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.520 5.431 8.248 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.545 6.598 9.118 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.002 7.367 7.512 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.065 6.941 9.211 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.577 9.864 11.084 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.038 8.850 11.014 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.428 8.093 10.987 1.00 0.00 H new ATOM 424 N HIS A 31 -0.418 4.608 6.506 1.00 0.00 N ATOM 425 CA HIS A 31 0.665 3.638 6.388 1.00 0.00 C ATOM 426 C HIS A 31 1.813 4.203 5.558 1.00 0.00 C ATOM 427 O HIS A 31 2.975 4.122 5.954 1.00 0.00 O ATOM 428 CB HIS A 31 0.152 2.343 5.757 1.00 0.00 C ATOM 429 CG HIS A 31 1.219 1.549 5.069 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.388 1.163 5.690 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.288 1.065 3.806 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.131 0.478 4.838 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.485 0.404 3.688 1.00 0.00 N ATOM 0 H HIS A 31 -1.339 4.244 6.262 1.00 0.00 H new ATOM 0 HA HIS A 31 1.037 3.422 7.390 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.305 1.727 6.532 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.631 2.584 5.038 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.640 1.373 6.656 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.540 1.178 3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.101 0.051 5.046 1.00 0.00 H new ATOM 441 N GLN A 32 1.479 4.773 4.405 1.00 0.00 N ATOM 442 CA GLN A 32 2.483 5.349 3.519 1.00 0.00 C ATOM 443 C GLN A 32 3.492 6.178 4.306 1.00 0.00 C ATOM 444 O GLN A 32 4.702 5.985 4.181 1.00 0.00 O ATOM 445 CB GLN A 32 1.813 6.218 2.452 1.00 0.00 C ATOM 446 CG GLN A 32 0.865 5.448 1.547 1.00 0.00 C ATOM 447 CD GLN A 32 0.404 6.264 0.356 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.713 7.451 0.244 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.340 5.631 -0.543 1.00 0.00 N ATOM 0 H GLN A 32 0.521 4.848 4.063 1.00 0.00 H new ATOM 0 HA GLN A 32 3.014 4.531 3.032 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.262 7.021 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.584 6.688 1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.361 4.544 1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.004 5.131 2.123 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.572 4.647 -0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.679 6.129 -1.366 1.00 0.00 H new ATOM 458 N LYS A 33 2.988 7.101 5.118 1.00 0.00 N ATOM 459 CA LYS A 33 3.845 7.959 5.927 1.00 0.00 C ATOM 460 C LYS A 33 4.932 7.144 6.621 1.00 0.00 C ATOM 461 O LYS A 33 6.073 7.588 6.743 1.00 0.00 O ATOM 462 CB LYS A 33 3.012 8.710 6.969 1.00 0.00 C ATOM 463 CG LYS A 33 2.338 9.957 6.424 1.00 0.00 C ATOM 464 CD LYS A 33 2.033 10.954 7.529 1.00 0.00 C ATOM 465 CE LYS A 33 0.748 10.598 8.261 1.00 0.00 C ATOM 466 NZ LYS A 33 -0.455 10.824 7.413 1.00 0.00 N ATOM 0 H LYS A 33 1.989 7.274 5.233 1.00 0.00 H new ATOM 0 HA LYS A 33 4.324 8.680 5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.250 8.039 7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.655 8.990 7.803 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.982 10.424 5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.414 9.680 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.861 10.979 8.237 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.946 11.954 7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.784 9.553 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.670 11.196 9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.234 10.222 7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.739 11.823 7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.233 10.585 6.425 1.00 0.00 H new ATOM 480 N VAL A 34 4.569 5.948 7.074 1.00 0.00 N ATOM 481 CA VAL A 34 5.514 5.070 7.754 1.00 0.00 C ATOM 482 C VAL A 34 6.862 5.056 7.042 1.00 0.00 C ATOM 483 O VAL A 34 7.914 5.105 7.680 1.00 0.00 O ATOM 484 CB VAL A 34 4.977 3.629 7.842 1.00 0.00 C ATOM 485 CG1 VAL A 34 5.990 2.722 8.525 1.00 0.00 C ATOM 486 CG2 VAL A 34 3.645 3.601 8.575 1.00 0.00 C ATOM 0 H VAL A 34 3.628 5.565 6.982 1.00 0.00 H new ATOM 0 HA VAL A 34 5.643 5.464 8.762 1.00 0.00 H new ATOM 0 HB VAL A 34 4.817 3.257 6.830 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.593 1.708 8.578 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.919 2.719 7.954 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.185 3.088 9.533 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.280 2.575 8.628 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.777 3.992 9.584 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.922 4.216 8.039 1.00 0.00 H new ATOM 496 N HIS A 35 6.823 4.988 5.715 1.00 0.00 N ATOM 497 CA HIS A 35 8.042 4.969 4.914 1.00 0.00 C ATOM 498 C HIS A 35 8.694 6.348 4.884 1.00 0.00 C ATOM 499 O HIS A 35 8.431 7.151 3.988 1.00 0.00 O ATOM 500 CB HIS A 35 7.735 4.505 3.490 1.00 0.00 C ATOM 501 CG HIS A 35 6.802 3.336 3.429 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.160 2.065 3.828 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.516 3.249 3.014 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.136 1.248 3.659 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.126 1.942 3.167 1.00 0.00 N ATOM 0 H HIS A 35 5.961 4.945 5.172 1.00 0.00 H new ATOM 0 HA HIS A 35 8.738 4.268 5.374 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.301 5.335 2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.669 4.240 2.994 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.073 1.798 4.196 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.910 4.058 2.633 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.126 0.192 3.885 1.00 0.00 H new ATOM 513 N THR A 36 9.545 6.618 5.869 1.00 0.00 N ATOM 514 CA THR A 36 10.232 7.900 5.956 1.00 0.00 C ATOM 515 C THR A 36 11.737 7.729 5.788 1.00 0.00 C ATOM 516 O THR A 36 12.526 8.384 6.468 1.00 0.00 O ATOM 517 CB THR A 36 9.953 8.596 7.301 1.00 0.00 C ATOM 518 OG1 THR A 36 10.494 7.821 8.376 1.00 0.00 O ATOM 519 CG2 THR A 36 8.459 8.790 7.511 1.00 0.00 C ATOM 0 H THR A 36 9.775 5.965 6.618 1.00 0.00 H new ATOM 0 HA THR A 36 9.847 8.521 5.147 1.00 0.00 H new ATOM 0 HB THR A 36 10.431 9.575 7.283 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.314 8.272 9.227 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.287 9.283 8.468 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.056 9.406 6.707 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.962 7.820 7.509 1.00 0.00 H new ATOM 527 N GLY A 37 12.130 6.844 4.877 1.00 0.00 N ATOM 528 CA GLY A 37 13.541 6.604 4.635 1.00 0.00 C ATOM 529 C GLY A 37 13.791 5.895 3.319 1.00 0.00 C ATOM 530 O GLY A 37 13.512 4.704 3.185 1.00 0.00 O ATOM 0 H GLY A 37 11.496 6.289 4.302 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.074 7.555 4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.950 6.006 5.450 1.00 0.00 H new ATOM 534 N GLU A 38 14.318 6.630 2.344 1.00 0.00 N ATOM 535 CA GLU A 38 14.603 6.064 1.031 1.00 0.00 C ATOM 536 C GLU A 38 15.848 5.183 1.077 1.00 0.00 C ATOM 537 O GLU A 38 16.768 5.431 1.856 1.00 0.00 O ATOM 538 CB GLU A 38 14.792 7.179 0.000 1.00 0.00 C ATOM 539 CG GLU A 38 15.905 8.151 0.353 1.00 0.00 C ATOM 540 CD GLU A 38 17.261 7.690 -0.145 1.00 0.00 C ATOM 541 OE1 GLU A 38 17.395 6.494 -0.479 1.00 0.00 O ATOM 542 OE2 GLU A 38 18.189 8.524 -0.200 1.00 0.00 O ATOM 0 H GLU A 38 14.556 7.617 2.439 1.00 0.00 H new ATOM 0 HA GLU A 38 13.753 5.448 0.737 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.005 6.732 -0.971 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.858 7.731 -0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.678 9.128 -0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.943 8.277 1.435 1.00 0.00 H new ATOM 549 N ARG A 39 15.868 4.153 0.237 1.00 0.00 N ATOM 550 CA ARG A 39 16.998 3.233 0.183 1.00 0.00 C ATOM 551 C ARG A 39 17.571 3.160 -1.229 1.00 0.00 C ATOM 552 O ARG A 39 16.843 3.146 -2.222 1.00 0.00 O ATOM 553 CB ARG A 39 16.571 1.839 0.645 1.00 0.00 C ATOM 554 CG ARG A 39 17.712 1.008 1.207 1.00 0.00 C ATOM 555 CD ARG A 39 17.203 -0.267 1.861 1.00 0.00 C ATOM 556 NE ARG A 39 18.139 -0.783 2.857 1.00 0.00 N ATOM 557 CZ ARG A 39 17.870 -1.810 3.655 1.00 0.00 C ATOM 558 NH1 ARG A 39 16.700 -2.428 3.575 1.00 0.00 N ATOM 559 NH2 ARG A 39 18.773 -2.221 4.536 1.00 0.00 N ATOM 0 H ARG A 39 15.115 3.935 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 39 17.772 3.608 0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.797 1.939 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 39 16.125 1.307 -0.196 1.00 0.00 H new ATOM 0 HG2 ARG A 39 18.408 0.755 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 39 18.267 1.597 1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 39 16.241 -0.072 2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.034 -1.024 1.096 1.00 0.00 H new ATOM 0 HE ARG A 39 19.049 -0.330 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.003 -2.115 2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.497 -3.216 4.189 1.00 0.00 H new ATOM 0 HH21 ARG A 39 19.674 -1.748 4.601 1.00 0.00 H new ATOM 0 HH22 ARG A 39 18.566 -3.010 5.149 1.00 0.00 H new ATOM 573 N PRO A 40 18.908 3.112 -1.324 1.00 0.00 N ATOM 574 CA PRO A 40 19.609 3.039 -2.609 1.00 0.00 C ATOM 575 C PRO A 40 19.414 1.694 -3.300 1.00 0.00 C ATOM 576 O PRO A 40 18.528 0.921 -2.936 1.00 0.00 O ATOM 577 CB PRO A 40 21.078 3.234 -2.224 1.00 0.00 C ATOM 578 CG PRO A 40 21.162 2.779 -0.808 1.00 0.00 C ATOM 579 CD PRO A 40 19.839 3.124 -0.182 1.00 0.00 C ATOM 0 HA PRO A 40 19.238 3.779 -3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.737 2.650 -2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.378 4.277 -2.323 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.352 1.707 -0.753 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.981 3.275 -0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.552 2.397 0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.866 4.099 0.304 1.00 0.00 H new ATOM 587 N SER A 41 20.248 1.420 -4.298 1.00 0.00 N ATOM 588 CA SER A 41 20.165 0.169 -5.043 1.00 0.00 C ATOM 589 C SER A 41 18.714 -0.278 -5.193 1.00 0.00 C ATOM 590 O SER A 41 18.393 -1.453 -5.018 1.00 0.00 O ATOM 591 CB SER A 41 20.976 -0.922 -4.341 1.00 0.00 C ATOM 592 OG SER A 41 22.336 -0.881 -4.738 1.00 0.00 O ATOM 0 H SER A 41 20.989 2.048 -4.609 1.00 0.00 H new ATOM 0 HA SER A 41 20.580 0.338 -6.037 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.905 -0.794 -3.261 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.555 -1.900 -4.575 1.00 0.00 H new ATOM 0 HG SER A 41 22.834 -1.587 -4.274 1.00 0.00 H new ATOM 598 N GLY A 42 17.840 0.669 -5.519 1.00 0.00 N ATOM 599 CA GLY A 42 16.433 0.355 -5.688 1.00 0.00 C ATOM 600 C GLY A 42 15.973 0.508 -7.124 1.00 0.00 C ATOM 601 O GLY A 42 16.462 1.359 -7.867 1.00 0.00 O ATOM 0 H GLY A 42 18.081 1.649 -5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.250 -0.668 -5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.839 1.007 -5.048 1.00 0.00 H new ATOM 605 N PRO A 43 15.012 -0.333 -7.534 1.00 0.00 N ATOM 606 CA PRO A 43 14.465 -0.307 -8.894 1.00 0.00 C ATOM 607 C PRO A 43 13.626 0.938 -9.158 1.00 0.00 C ATOM 608 O PRO A 43 13.792 1.606 -10.179 1.00 0.00 O ATOM 609 CB PRO A 43 13.591 -1.563 -8.949 1.00 0.00 C ATOM 610 CG PRO A 43 13.214 -1.823 -7.532 1.00 0.00 C ATOM 611 CD PRO A 43 14.383 -1.372 -6.702 1.00 0.00 C ATOM 0 HA PRO A 43 15.251 -0.285 -9.649 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.710 -1.405 -9.571 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.135 -2.406 -9.375 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.310 -1.277 -7.262 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.007 -2.881 -7.371 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.063 -0.976 -5.739 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.070 -2.193 -6.496 1.00 0.00 H new ATOM 619 N SER A 44 12.724 1.246 -8.232 1.00 0.00 N ATOM 620 CA SER A 44 11.855 2.410 -8.366 1.00 0.00 C ATOM 621 C SER A 44 12.543 3.665 -7.837 1.00 0.00 C ATOM 622 O SER A 44 13.180 3.640 -6.784 1.00 0.00 O ATOM 623 CB SER A 44 10.541 2.181 -7.618 1.00 0.00 C ATOM 624 OG SER A 44 9.815 1.101 -8.180 1.00 0.00 O ATOM 0 H SER A 44 12.575 0.705 -7.380 1.00 0.00 H new ATOM 0 HA SER A 44 11.641 2.553 -9.425 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.748 1.977 -6.568 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.936 3.087 -7.653 1.00 0.00 H new ATOM 0 HG SER A 44 8.980 0.974 -7.683 1.00 0.00 H new ATOM 630 N SER A 45 12.410 4.761 -8.577 1.00 0.00 N ATOM 631 CA SER A 45 13.021 6.026 -8.185 1.00 0.00 C ATOM 632 C SER A 45 11.954 7.064 -7.851 1.00 0.00 C ATOM 633 O SER A 45 11.100 7.381 -8.677 1.00 0.00 O ATOM 634 CB SER A 45 13.924 6.548 -9.305 1.00 0.00 C ATOM 635 OG SER A 45 13.267 6.488 -10.559 1.00 0.00 O ATOM 0 H SER A 45 11.885 4.799 -9.451 1.00 0.00 H new ATOM 0 HA SER A 45 13.623 5.850 -7.294 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.215 7.577 -9.092 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.840 5.959 -9.342 1.00 0.00 H new ATOM 0 HG SER A 45 12.332 6.761 -10.452 1.00 0.00 H new ATOM 641 N GLY A 46 12.012 7.590 -6.631 1.00 0.00 N ATOM 642 CA GLY A 46 11.046 8.587 -6.207 1.00 0.00 C ATOM 643 C GLY A 46 10.003 8.019 -5.264 1.00 0.00 C ATOM 644 O GLY A 46 10.165 6.892 -4.800 1.00 0.00 O ATOM 0 H GLY A 46 12.710 7.344 -5.929 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.568 9.408 -5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.550 9.004 -7.084 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 4.072 0.521 2.330 1.00 0.00 ZN