USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 5 SER OG : rot 11:sc= 0.235 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0945 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.063 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 14 LYS NZ :NH3+ 150:sc= -0.278 (180deg=-1.13!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= 0.757 (180deg=-0.0358) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot -92:sc= 1.83 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0317 (180deg=-0.252) USER MOD Single : A 32 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.39) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0447) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.585 18.156 16.663 1.00 0.00 N ATOM 2 CA GLY A 1 1.886 17.008 16.118 1.00 0.00 C ATOM 3 C GLY A 1 1.842 17.022 14.603 1.00 0.00 C ATOM 4 O GLY A 1 2.256 17.995 13.972 1.00 0.00 O ATOM 0 H1 GLY A 1 3.400 17.833 17.222 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.917 18.762 15.885 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.940 18.698 17.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.375 16.094 16.456 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.868 16.987 16.508 1.00 0.00 H new ATOM 8 N SER A 2 1.340 15.940 14.016 1.00 0.00 N ATOM 9 CA SER A 2 1.248 15.829 12.565 1.00 0.00 C ATOM 10 C SER A 2 -0.186 16.047 12.093 1.00 0.00 C ATOM 11 O SER A 2 -1.139 15.655 12.767 1.00 0.00 O ATOM 12 CB SER A 2 1.747 14.458 12.105 1.00 0.00 C ATOM 13 OG SER A 2 2.043 14.462 10.719 1.00 0.00 O ATOM 0 H SER A 2 0.991 15.127 14.524 1.00 0.00 H new ATOM 0 HA SER A 2 1.877 16.603 12.125 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.638 14.184 12.670 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.990 13.702 12.316 1.00 0.00 H new ATOM 0 HG SER A 2 2.362 13.575 10.450 1.00 0.00 H new ATOM 19 N SER A 3 -0.331 16.674 10.930 1.00 0.00 N ATOM 20 CA SER A 3 -1.648 16.948 10.368 1.00 0.00 C ATOM 21 C SER A 3 -1.777 16.353 8.969 1.00 0.00 C ATOM 22 O SER A 3 -2.787 15.736 8.635 1.00 0.00 O ATOM 23 CB SER A 3 -1.902 18.456 10.319 1.00 0.00 C ATOM 24 OG SER A 3 -1.026 19.090 9.403 1.00 0.00 O ATOM 0 H SER A 3 0.448 17.002 10.359 1.00 0.00 H new ATOM 0 HA SER A 3 -2.394 16.482 11.012 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.936 18.645 10.029 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.766 18.884 11.312 1.00 0.00 H new ATOM 0 HG SER A 3 -1.209 20.053 9.388 1.00 0.00 H new ATOM 30 N GLY A 4 -0.743 16.544 8.155 1.00 0.00 N ATOM 31 CA GLY A 4 -0.759 16.021 6.801 1.00 0.00 C ATOM 32 C GLY A 4 0.623 15.633 6.313 1.00 0.00 C ATOM 33 O GLY A 4 0.849 14.493 5.909 1.00 0.00 O ATOM 0 H GLY A 4 0.105 17.051 8.409 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.414 15.150 6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.181 16.770 6.131 1.00 0.00 H new ATOM 37 N SER A 5 1.550 16.585 6.349 1.00 0.00 N ATOM 38 CA SER A 5 2.916 16.339 5.901 1.00 0.00 C ATOM 39 C SER A 5 3.907 17.191 6.688 1.00 0.00 C ATOM 40 O SER A 5 3.786 18.414 6.742 1.00 0.00 O ATOM 41 CB SER A 5 3.047 16.635 4.406 1.00 0.00 C ATOM 42 OG SER A 5 2.524 15.572 3.628 1.00 0.00 O ATOM 0 H SER A 5 1.380 17.533 6.684 1.00 0.00 H new ATOM 0 HA SER A 5 3.146 15.288 6.077 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.519 17.558 4.167 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.096 16.793 4.154 1.00 0.00 H new ATOM 0 HG SER A 5 2.029 14.956 4.207 1.00 0.00 H new ATOM 48 N SER A 6 4.888 16.533 7.299 1.00 0.00 N ATOM 49 CA SER A 6 5.900 17.229 8.087 1.00 0.00 C ATOM 50 C SER A 6 6.825 18.042 7.187 1.00 0.00 C ATOM 51 O SER A 6 6.918 19.262 7.313 1.00 0.00 O ATOM 52 CB SER A 6 6.716 16.227 8.905 1.00 0.00 C ATOM 53 OG SER A 6 7.683 16.888 9.703 1.00 0.00 O ATOM 0 H SER A 6 5.004 15.520 7.264 1.00 0.00 H new ATOM 0 HA SER A 6 5.391 17.913 8.766 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.050 15.645 9.542 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.211 15.524 8.235 1.00 0.00 H new ATOM 0 HG SER A 6 8.190 16.226 10.218 1.00 0.00 H new ATOM 59 N GLY A 7 7.510 17.355 6.277 1.00 0.00 N ATOM 60 CA GLY A 7 8.420 18.028 5.369 1.00 0.00 C ATOM 61 C GLY A 7 7.939 17.990 3.932 1.00 0.00 C ATOM 62 O GLY A 7 6.886 17.423 3.636 1.00 0.00 O ATOM 0 H GLY A 7 7.451 16.344 6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.539 19.065 5.682 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.403 17.561 5.432 1.00 0.00 H new ATOM 66 N THR A 8 8.710 18.596 3.035 1.00 0.00 N ATOM 67 CA THR A 8 8.356 18.631 1.621 1.00 0.00 C ATOM 68 C THR A 8 9.138 17.587 0.833 1.00 0.00 C ATOM 69 O THR A 8 10.354 17.469 0.976 1.00 0.00 O ATOM 70 CB THR A 8 8.618 20.021 1.011 1.00 0.00 C ATOM 71 OG1 THR A 8 8.214 20.036 -0.363 1.00 0.00 O ATOM 72 CG2 THR A 8 10.090 20.390 1.117 1.00 0.00 C ATOM 0 H THR A 8 9.584 19.070 3.262 1.00 0.00 H new ATOM 0 HA THR A 8 7.291 18.409 1.556 1.00 0.00 H new ATOM 0 HB THR A 8 8.036 20.755 1.569 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.382 20.923 -0.744 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.250 21.375 0.680 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.387 20.406 2.166 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.689 19.654 0.582 1.00 0.00 H new ATOM 80 N GLY A 9 8.432 16.831 -0.002 1.00 0.00 N ATOM 81 CA GLY A 9 9.077 15.806 -0.803 1.00 0.00 C ATOM 82 C GLY A 9 8.116 15.123 -1.754 1.00 0.00 C ATOM 83 O GLY A 9 7.150 15.731 -2.214 1.00 0.00 O ATOM 0 H GLY A 9 7.424 16.910 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.891 16.254 -1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.522 15.061 -0.144 1.00 0.00 H new ATOM 87 N GLU A 10 8.382 13.855 -2.053 1.00 0.00 N ATOM 88 CA GLU A 10 7.534 13.090 -2.959 1.00 0.00 C ATOM 89 C GLU A 10 7.051 11.803 -2.295 1.00 0.00 C ATOM 90 O GLU A 10 7.837 10.891 -2.038 1.00 0.00 O ATOM 91 CB GLU A 10 8.291 12.760 -4.246 1.00 0.00 C ATOM 92 CG GLU A 10 9.148 13.905 -4.759 1.00 0.00 C ATOM 93 CD GLU A 10 9.960 13.525 -5.982 1.00 0.00 C ATOM 94 OE1 GLU A 10 10.848 12.656 -5.856 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.707 14.095 -7.063 1.00 0.00 O ATOM 0 H GLU A 10 9.178 13.336 -1.681 1.00 0.00 H new ATOM 0 HA GLU A 10 6.665 13.700 -3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.926 11.892 -4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.574 12.480 -5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.507 14.753 -5.002 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.822 14.232 -3.967 1.00 0.00 H new ATOM 102 N LYS A 11 5.753 11.737 -2.020 1.00 0.00 N ATOM 103 CA LYS A 11 5.163 10.563 -1.388 1.00 0.00 C ATOM 104 C LYS A 11 3.969 10.055 -2.190 1.00 0.00 C ATOM 105 O LYS A 11 2.919 9.721 -1.641 1.00 0.00 O ATOM 106 CB LYS A 11 4.728 10.893 0.042 1.00 0.00 C ATOM 107 CG LYS A 11 4.268 12.329 0.221 1.00 0.00 C ATOM 108 CD LYS A 11 2.841 12.522 -0.264 1.00 0.00 C ATOM 109 CE LYS A 11 2.617 13.931 -0.792 1.00 0.00 C ATOM 110 NZ LYS A 11 2.405 14.909 0.310 1.00 0.00 N ATOM 0 H LYS A 11 5.089 12.484 -2.225 1.00 0.00 H new ATOM 0 HA LYS A 11 5.919 9.778 -1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.919 10.222 0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.559 10.699 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.336 12.605 1.273 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.933 12.996 -0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.622 11.799 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.148 12.324 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.477 14.236 -1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.751 13.937 -1.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.256 15.857 -0.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.569 14.632 0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.241 14.922 0.928 1.00 0.00 H new ATOM 124 N PRO A 12 4.131 9.993 -3.520 1.00 0.00 N ATOM 125 CA PRO A 12 3.077 9.525 -4.425 1.00 0.00 C ATOM 126 C PRO A 12 2.819 8.028 -4.288 1.00 0.00 C ATOM 127 O PRO A 12 1.808 7.516 -4.771 1.00 0.00 O ATOM 128 CB PRO A 12 3.634 9.846 -5.814 1.00 0.00 C ATOM 129 CG PRO A 12 5.113 9.862 -5.635 1.00 0.00 C ATOM 130 CD PRO A 12 5.356 10.375 -4.242 1.00 0.00 C ATOM 0 HA PRO A 12 2.119 10.000 -4.215 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.332 9.096 -6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.268 10.808 -6.175 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.532 8.864 -5.762 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.589 10.504 -6.376 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.242 9.924 -3.796 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.508 11.454 -4.232 1.00 0.00 H new ATOM 138 N TYR A 13 3.737 7.332 -3.628 1.00 0.00 N ATOM 139 CA TYR A 13 3.608 5.893 -3.429 1.00 0.00 C ATOM 140 C TYR A 13 2.783 5.586 -2.183 1.00 0.00 C ATOM 141 O TYR A 13 3.021 4.594 -1.494 1.00 0.00 O ATOM 142 CB TYR A 13 4.990 5.248 -3.310 1.00 0.00 C ATOM 143 CG TYR A 13 5.874 5.483 -4.515 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.462 6.721 -4.738 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.120 4.466 -5.429 1.00 0.00 C ATOM 146 CE1 TYR A 13 7.269 6.941 -5.838 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.927 4.676 -6.530 1.00 0.00 C ATOM 148 CZ TYR A 13 7.499 5.915 -6.731 1.00 0.00 C ATOM 149 OH TYR A 13 8.304 6.129 -7.826 1.00 0.00 O ATOM 0 H TYR A 13 4.579 7.740 -3.222 1.00 0.00 H new ATOM 0 HA TYR A 13 3.093 5.477 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.489 5.638 -2.423 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.869 4.175 -3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.286 7.526 -4.040 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.673 3.495 -5.276 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.717 7.911 -5.998 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.109 3.874 -7.230 1.00 0.00 H new ATOM 0 HH TYR A 13 8.364 5.305 -8.354 1.00 0.00 H new ATOM 159 N LYS A 14 1.810 6.445 -1.900 1.00 0.00 N ATOM 160 CA LYS A 14 0.946 6.268 -0.739 1.00 0.00 C ATOM 161 C LYS A 14 0.006 5.082 -0.936 1.00 0.00 C ATOM 162 O LYS A 14 -0.261 4.669 -2.065 1.00 0.00 O ATOM 163 CB LYS A 14 0.132 7.539 -0.484 1.00 0.00 C ATOM 164 CG LYS A 14 -1.000 7.746 -1.475 1.00 0.00 C ATOM 165 CD LYS A 14 -2.291 7.111 -0.986 1.00 0.00 C ATOM 166 CE LYS A 14 -3.116 8.089 -0.163 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.409 9.339 -0.917 1.00 0.00 N ATOM 0 H LYS A 14 1.600 7.272 -2.459 1.00 0.00 H new ATOM 0 HA LYS A 14 1.579 6.069 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.281 7.499 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.798 8.401 -0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.155 8.813 -1.634 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.725 7.317 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.876 6.769 -1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.060 6.232 -0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.052 7.615 0.133 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.580 8.335 0.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.318 9.731 -0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.654 10.033 -0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.460 9.127 -1.934 1.00 0.00 H new ATOM 181 N CYS A 15 -0.493 4.539 0.169 1.00 0.00 N ATOM 182 CA CYS A 15 -1.403 3.401 0.119 1.00 0.00 C ATOM 183 C CYS A 15 -2.820 3.853 -0.225 1.00 0.00 C ATOM 184 O CYS A 15 -3.513 4.441 0.605 1.00 0.00 O ATOM 185 CB CYS A 15 -1.402 2.661 1.458 1.00 0.00 C ATOM 186 SG CYS A 15 -2.044 0.958 1.366 1.00 0.00 S ATOM 0 H CYS A 15 -0.282 4.869 1.111 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.057 2.724 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.383 2.634 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.000 3.225 2.174 1.00 0.00 H new ATOM 191 N ASN A 16 -3.243 3.574 -1.453 1.00 0.00 N ATOM 192 CA ASN A 16 -4.576 3.951 -1.907 1.00 0.00 C ATOM 193 C ASN A 16 -5.650 3.295 -1.044 1.00 0.00 C ATOM 194 O ASN A 16 -6.777 3.782 -0.963 1.00 0.00 O ATOM 195 CB ASN A 16 -4.771 3.555 -3.372 1.00 0.00 C ATOM 196 CG ASN A 16 -4.355 4.655 -4.329 1.00 0.00 C ATOM 197 OD1 ASN A 16 -3.182 5.024 -4.397 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.318 5.186 -5.073 1.00 0.00 N ATOM 0 H ASN A 16 -2.682 3.088 -2.152 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.671 5.033 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.192 2.656 -3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.819 3.306 -3.542 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.099 5.931 -5.734 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.276 4.849 -4.983 1.00 0.00 H new ATOM 205 N GLU A 17 -5.291 2.188 -0.402 1.00 0.00 N ATOM 206 CA GLU A 17 -6.225 1.466 0.455 1.00 0.00 C ATOM 207 C GLU A 17 -6.552 2.275 1.706 1.00 0.00 C ATOM 208 O GLU A 17 -7.696 2.682 1.915 1.00 0.00 O ATOM 209 CB GLU A 17 -5.642 0.108 0.851 1.00 0.00 C ATOM 210 CG GLU A 17 -5.463 -0.843 -0.321 1.00 0.00 C ATOM 211 CD GLU A 17 -5.534 -2.300 0.093 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.554 -2.695 0.696 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.571 -3.044 -0.185 1.00 0.00 O ATOM 0 H GLU A 17 -4.362 1.772 -0.459 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.146 1.309 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.677 0.263 1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.296 -0.357 1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.233 -0.643 -1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.501 -0.651 -0.796 1.00 0.00 H new ATOM 220 N CYS A 18 -5.541 2.505 2.537 1.00 0.00 N ATOM 221 CA CYS A 18 -5.719 3.265 3.768 1.00 0.00 C ATOM 222 C CYS A 18 -5.330 4.726 3.568 1.00 0.00 C ATOM 223 O CYS A 18 -6.035 5.634 4.008 1.00 0.00 O ATOM 224 CB CYS A 18 -4.884 2.653 4.895 1.00 0.00 C ATOM 225 SG CYS A 18 -3.103 2.552 4.529 1.00 0.00 S ATOM 0 H CYS A 18 -4.589 2.175 2.380 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.773 3.223 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.025 3.244 5.800 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.258 1.651 5.107 1.00 0.00 H new ATOM 230 N GLY A 19 -4.202 4.946 2.899 1.00 0.00 N ATOM 231 CA GLY A 19 -3.738 6.299 2.652 1.00 0.00 C ATOM 232 C GLY A 19 -2.499 6.643 3.455 1.00 0.00 C ATOM 233 O GLY A 19 -2.406 7.725 4.035 1.00 0.00 O ATOM 0 H GLY A 19 -3.602 4.212 2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.523 6.418 1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.533 7.003 2.897 1.00 0.00 H new ATOM 237 N LYS A 20 -1.544 5.720 3.491 1.00 0.00 N ATOM 238 CA LYS A 20 -0.304 5.929 4.230 1.00 0.00 C ATOM 239 C LYS A 20 0.821 6.356 3.293 1.00 0.00 C ATOM 240 O LYS A 20 1.187 5.624 2.374 1.00 0.00 O ATOM 241 CB LYS A 20 0.093 4.652 4.973 1.00 0.00 C ATOM 242 CG LYS A 20 0.987 4.901 6.175 1.00 0.00 C ATOM 243 CD LYS A 20 2.331 5.477 5.762 1.00 0.00 C ATOM 244 CE LYS A 20 3.394 5.227 6.821 1.00 0.00 C ATOM 245 NZ LYS A 20 3.565 3.775 7.103 1.00 0.00 N ATOM 0 H LYS A 20 -1.605 4.819 3.017 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.472 6.725 4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.810 4.138 5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.606 3.984 4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.492 5.587 6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.141 3.966 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.644 5.031 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.232 6.549 5.591 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.343 5.647 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.120 5.746 7.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.497 3.613 7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.821 3.458 7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.497 3.238 6.215 1.00 0.00 H new ATOM 259 N ALA A 21 1.367 7.544 3.533 1.00 0.00 N ATOM 260 CA ALA A 21 2.453 8.066 2.713 1.00 0.00 C ATOM 261 C ALA A 21 3.803 7.548 3.196 1.00 0.00 C ATOM 262 O ALA A 21 4.204 7.796 4.333 1.00 0.00 O ATOM 263 CB ALA A 21 2.436 9.587 2.721 1.00 0.00 C ATOM 0 H ALA A 21 1.075 8.163 4.289 1.00 0.00 H new ATOM 0 HA ALA A 21 2.304 7.717 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.252 9.963 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.486 9.942 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.557 9.947 3.743 1.00 0.00 H new ATOM 269 N PHE A 22 4.500 6.825 2.325 1.00 0.00 N ATOM 270 CA PHE A 22 5.805 6.270 2.663 1.00 0.00 C ATOM 271 C PHE A 22 6.924 7.064 1.995 1.00 0.00 C ATOM 272 O PHE A 22 6.672 8.054 1.308 1.00 0.00 O ATOM 273 CB PHE A 22 5.884 4.802 2.241 1.00 0.00 C ATOM 274 CG PHE A 22 4.726 3.976 2.725 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.476 4.103 2.142 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.888 3.073 3.764 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.408 3.345 2.585 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.825 2.312 4.210 1.00 0.00 C ATOM 279 CZ PHE A 22 2.583 2.449 3.621 1.00 0.00 C ATOM 0 H PHE A 22 4.182 6.610 1.380 1.00 0.00 H new ATOM 0 HA PHE A 22 5.931 6.337 3.744 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.930 4.747 1.153 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.811 4.372 2.621 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.334 4.803 1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.856 2.963 4.230 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.439 3.453 2.122 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.965 1.610 5.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.750 1.856 3.970 1.00 0.00 H new ATOM 289 N SER A 23 8.160 6.622 2.202 1.00 0.00 N ATOM 290 CA SER A 23 9.319 7.293 1.623 1.00 0.00 C ATOM 291 C SER A 23 9.760 6.602 0.336 1.00 0.00 C ATOM 292 O SER A 23 10.009 7.255 -0.677 1.00 0.00 O ATOM 293 CB SER A 23 10.474 7.316 2.625 1.00 0.00 C ATOM 294 OG SER A 23 11.473 8.240 2.230 1.00 0.00 O ATOM 0 H SER A 23 8.385 5.803 2.766 1.00 0.00 H new ATOM 0 HA SER A 23 9.034 8.318 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.098 7.583 3.613 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.908 6.320 2.708 1.00 0.00 H new ATOM 0 HG SER A 23 12.200 8.237 2.888 1.00 0.00 H new ATOM 300 N GLN A 24 9.854 5.277 0.386 1.00 0.00 N ATOM 301 CA GLN A 24 10.266 4.497 -0.775 1.00 0.00 C ATOM 302 C GLN A 24 9.245 3.408 -1.090 1.00 0.00 C ATOM 303 O GLN A 24 8.619 2.849 -0.189 1.00 0.00 O ATOM 304 CB GLN A 24 11.640 3.869 -0.533 1.00 0.00 C ATOM 305 CG GLN A 24 12.707 4.876 -0.134 1.00 0.00 C ATOM 306 CD GLN A 24 13.441 5.453 -1.328 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.194 4.753 -2.006 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.225 6.736 -1.593 1.00 0.00 N ATOM 0 H GLN A 24 9.651 4.722 1.217 1.00 0.00 H new ATOM 0 HA GLN A 24 10.327 5.171 -1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.553 3.115 0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.959 3.353 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.244 5.686 0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.424 4.395 0.531 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.593 7.279 -1.005 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.691 7.179 -2.385 1.00 0.00 H new ATOM 317 N THR A 25 9.080 3.112 -2.376 1.00 0.00 N ATOM 318 CA THR A 25 8.134 2.092 -2.810 1.00 0.00 C ATOM 319 C THR A 25 8.202 0.862 -1.912 1.00 0.00 C ATOM 320 O THR A 25 7.176 0.278 -1.565 1.00 0.00 O ATOM 321 CB THR A 25 8.397 1.666 -4.267 1.00 0.00 C ATOM 322 OG1 THR A 25 8.536 2.824 -5.098 1.00 0.00 O ATOM 323 CG2 THR A 25 7.264 0.794 -4.788 1.00 0.00 C ATOM 0 H THR A 25 9.590 3.565 -3.135 1.00 0.00 H new ATOM 0 HA THR A 25 7.140 2.533 -2.742 1.00 0.00 H new ATOM 0 HB THR A 25 9.321 1.088 -4.293 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.664 3.060 -5.478 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.471 0.505 -5.818 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.180 -0.100 -4.171 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.328 1.352 -4.749 1.00 0.00 H new ATOM 331 N SER A 26 9.417 0.473 -1.539 1.00 0.00 N ATOM 332 CA SER A 26 9.619 -0.691 -0.684 1.00 0.00 C ATOM 333 C SER A 26 8.838 -0.549 0.619 1.00 0.00 C ATOM 334 O SER A 26 8.121 -1.461 1.030 1.00 0.00 O ATOM 335 CB SER A 26 11.107 -0.877 -0.383 1.00 0.00 C ATOM 336 OG SER A 26 11.306 -1.867 0.612 1.00 0.00 O ATOM 0 H SER A 26 10.277 0.947 -1.816 1.00 0.00 H new ATOM 0 HA SER A 26 9.251 -1.569 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.633 -1.162 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.535 0.069 -0.050 1.00 0.00 H new ATOM 0 HG SER A 26 12.265 -1.968 0.785 1.00 0.00 H new ATOM 342 N LYS A 27 8.983 0.603 1.266 1.00 0.00 N ATOM 343 CA LYS A 27 8.292 0.868 2.522 1.00 0.00 C ATOM 344 C LYS A 27 6.789 0.658 2.371 1.00 0.00 C ATOM 345 O LYS A 27 6.140 0.086 3.249 1.00 0.00 O ATOM 346 CB LYS A 27 8.574 2.297 2.992 1.00 0.00 C ATOM 347 CG LYS A 27 9.792 2.412 3.892 1.00 0.00 C ATOM 348 CD LYS A 27 11.081 2.425 3.088 1.00 0.00 C ATOM 349 CE LYS A 27 11.629 1.019 2.892 1.00 0.00 C ATOM 350 NZ LYS A 27 12.150 0.445 4.164 1.00 0.00 N ATOM 0 H LYS A 27 9.574 1.368 0.941 1.00 0.00 H new ATOM 0 HA LYS A 27 8.666 0.167 3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.715 2.936 2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.701 2.674 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.723 3.324 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.808 1.577 4.593 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.901 2.885 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.824 3.038 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.843 0.375 2.498 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.427 1.040 2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.803 -0.336 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.655 1.182 4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.357 0.088 4.734 1.00 0.00 H new ATOM 364 N LEU A 28 6.241 1.122 1.254 1.00 0.00 N ATOM 365 CA LEU A 28 4.814 0.984 0.987 1.00 0.00 C ATOM 366 C LEU A 28 4.399 -0.484 0.990 1.00 0.00 C ATOM 367 O LEU A 28 3.504 -0.885 1.733 1.00 0.00 O ATOM 368 CB LEU A 28 4.462 1.622 -0.358 1.00 0.00 C ATOM 369 CG LEU A 28 3.192 1.106 -1.035 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.956 1.673 -0.353 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.195 1.457 -2.515 1.00 0.00 C ATOM 0 H LEU A 28 6.763 1.597 0.518 1.00 0.00 H new ATOM 0 HA LEU A 28 4.270 1.498 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.360 2.697 -0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.300 1.471 -1.039 1.00 0.00 H new ATOM 0 HG LEU A 28 3.169 0.020 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.062 1.295 -0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.947 1.370 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.973 2.761 -0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.283 1.082 -2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.243 2.540 -2.632 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.061 1.002 -2.995 1.00 0.00 H new ATOM 383 N ALA A 29 5.057 -1.281 0.154 1.00 0.00 N ATOM 384 CA ALA A 29 4.759 -2.705 0.064 1.00 0.00 C ATOM 385 C ALA A 29 4.802 -3.363 1.439 1.00 0.00 C ATOM 386 O ALA A 29 3.788 -3.860 1.931 1.00 0.00 O ATOM 387 CB ALA A 29 5.736 -3.389 -0.881 1.00 0.00 C ATOM 0 H ALA A 29 5.799 -0.965 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 29 3.749 -2.816 -0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.502 -4.452 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.654 -2.945 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.752 -3.261 -0.509 1.00 0.00 H new ATOM 393 N ARG A 30 5.980 -3.365 2.053 1.00 0.00 N ATOM 394 CA ARG A 30 6.154 -3.964 3.371 1.00 0.00 C ATOM 395 C ARG A 30 4.929 -3.717 4.246 1.00 0.00 C ATOM 396 O ARG A 30 4.620 -4.509 5.137 1.00 0.00 O ATOM 397 CB ARG A 30 7.403 -3.399 4.050 1.00 0.00 C ATOM 398 CG ARG A 30 7.609 -3.909 5.467 1.00 0.00 C ATOM 399 CD ARG A 30 8.918 -3.408 6.055 1.00 0.00 C ATOM 400 NE ARG A 30 10.067 -4.157 5.553 1.00 0.00 N ATOM 401 CZ ARG A 30 10.465 -5.319 6.059 1.00 0.00 C ATOM 402 NH1 ARG A 30 9.811 -5.861 7.077 1.00 0.00 N ATOM 403 NH2 ARG A 30 11.520 -5.940 5.548 1.00 0.00 N ATOM 0 H ARG A 30 6.829 -2.959 1.659 1.00 0.00 H new ATOM 0 HA ARG A 30 6.275 -5.039 3.241 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.278 -3.652 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.335 -2.311 4.071 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.779 -3.585 6.095 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.603 -4.999 5.467 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.042 -2.352 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.881 -3.487 7.142 1.00 0.00 H new ATOM 0 HE ARG A 30 10.593 -3.766 4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.000 -5.386 7.473 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.119 -6.753 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.027 -5.525 4.766 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.825 -6.832 5.937 1.00 0.00 H new ATOM 417 N HIS A 31 4.236 -2.613 3.987 1.00 0.00 N ATOM 418 CA HIS A 31 3.045 -2.261 4.752 1.00 0.00 C ATOM 419 C HIS A 31 1.800 -2.897 4.141 1.00 0.00 C ATOM 420 O HIS A 31 1.040 -3.579 4.828 1.00 0.00 O ATOM 421 CB HIS A 31 2.880 -0.742 4.810 1.00 0.00 C ATOM 422 CG HIS A 31 1.458 -0.300 4.969 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.901 0.020 6.189 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.478 -0.123 4.052 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.360 0.372 6.017 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.642 0.295 4.729 1.00 0.00 N ATOM 0 H HIS A 31 4.478 -1.947 3.254 1.00 0.00 H new ATOM 0 HA HIS A 31 3.168 -2.644 5.765 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.468 -0.352 5.641 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.288 -0.305 3.898 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.387 -0.010 7.085 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.561 -0.281 2.987 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.044 0.672 6.797 1.00 0.00 H new ATOM 434 N GLN A 32 1.599 -2.669 2.847 1.00 0.00 N ATOM 435 CA GLN A 32 0.445 -3.219 2.145 1.00 0.00 C ATOM 436 C GLN A 32 0.242 -4.688 2.499 1.00 0.00 C ATOM 437 O GLN A 32 -0.845 -5.236 2.317 1.00 0.00 O ATOM 438 CB GLN A 32 0.620 -3.065 0.633 1.00 0.00 C ATOM 439 CG GLN A 32 0.635 -1.618 0.167 1.00 0.00 C ATOM 440 CD GLN A 32 0.741 -1.492 -1.340 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.028 -0.703 -1.961 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.635 -2.271 -1.938 1.00 0.00 N ATOM 0 H GLN A 32 2.220 -2.108 2.264 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.439 -2.663 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.552 -3.544 0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.188 -3.593 0.126 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.274 -1.121 0.506 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.474 -1.099 0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.205 -2.911 -1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.751 -2.230 -2.950 1.00 0.00 H new ATOM 451 N ARG A 33 1.296 -5.321 3.004 1.00 0.00 N ATOM 452 CA ARG A 33 1.234 -6.728 3.381 1.00 0.00 C ATOM 453 C ARG A 33 0.176 -6.956 4.456 1.00 0.00 C ATOM 454 O ARG A 33 -0.175 -8.096 4.764 1.00 0.00 O ATOM 455 CB ARG A 33 2.598 -7.203 3.884 1.00 0.00 C ATOM 456 CG ARG A 33 3.767 -6.663 3.077 1.00 0.00 C ATOM 457 CD ARG A 33 3.565 -6.885 1.587 1.00 0.00 C ATOM 458 NE ARG A 33 3.987 -8.219 1.169 1.00 0.00 N ATOM 459 CZ ARG A 33 3.625 -8.778 0.020 1.00 0.00 C ATOM 460 NH1 ARG A 33 2.838 -8.122 -0.822 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.051 -9.996 -0.290 1.00 0.00 N ATOM 0 H ARG A 33 2.203 -4.882 3.161 1.00 0.00 H new ATOM 0 HA ARG A 33 0.959 -7.304 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.717 -6.902 4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.625 -8.292 3.862 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.885 -5.598 3.274 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.688 -7.151 3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.513 -6.744 1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.127 -6.136 1.030 1.00 0.00 H new ATOM 0 HE ARG A 33 4.593 -8.751 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.509 -7.185 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.562 -8.554 -1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.657 -10.504 0.354 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.772 -10.424 -1.173 1.00 0.00 H new ATOM 475 N ILE A 34 -0.329 -5.866 5.023 1.00 0.00 N ATOM 476 CA ILE A 34 -1.348 -5.948 6.063 1.00 0.00 C ATOM 477 C ILE A 34 -2.749 -5.879 5.466 1.00 0.00 C ATOM 478 O ILE A 34 -3.744 -6.075 6.165 1.00 0.00 O ATOM 479 CB ILE A 34 -1.187 -4.819 7.099 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.011 -3.598 6.687 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.280 -4.448 7.253 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.639 -3.049 5.327 1.00 0.00 C ATOM 0 H ILE A 34 -0.050 -4.916 4.780 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.215 -6.908 6.561 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.555 -5.173 8.062 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.067 -3.867 6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.883 -2.814 7.434 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.378 -3.649 7.988 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.843 -5.320 7.587 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.672 -4.109 6.294 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.263 -2.185 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.591 -2.749 5.330 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.794 -3.817 4.570 1.00 0.00 H new ATOM 494 N HIS A 35 -2.821 -5.600 4.168 1.00 0.00 N ATOM 495 CA HIS A 35 -4.101 -5.508 3.476 1.00 0.00 C ATOM 496 C HIS A 35 -4.482 -6.849 2.857 1.00 0.00 C ATOM 497 O HIS A 35 -5.663 -7.148 2.674 1.00 0.00 O ATOM 498 CB HIS A 35 -4.042 -4.431 2.391 1.00 0.00 C ATOM 499 CG HIS A 35 -4.105 -3.035 2.929 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.122 -2.588 3.745 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.267 -1.984 2.765 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.909 -1.323 4.058 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.789 -0.932 3.476 1.00 0.00 N ATOM 0 H HIS A 35 -2.008 -5.434 3.575 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.862 -5.236 4.207 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.120 -4.551 1.821 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.868 -4.581 1.696 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.915 -3.147 4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.357 -1.975 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.543 -0.712 4.683 1.00 0.00 H new ATOM 511 N THR A 36 -3.475 -7.655 2.536 1.00 0.00 N ATOM 512 CA THR A 36 -3.704 -8.964 1.937 1.00 0.00 C ATOM 513 C THR A 36 -4.152 -9.977 2.983 1.00 0.00 C ATOM 514 O THR A 36 -5.010 -10.818 2.720 1.00 0.00 O ATOM 515 CB THR A 36 -2.437 -9.491 1.237 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.697 -10.772 0.653 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.282 -9.602 2.220 1.00 0.00 C ATOM 0 H THR A 36 -2.492 -7.424 2.681 1.00 0.00 H new ATOM 0 HA THR A 36 -4.494 -8.838 1.196 1.00 0.00 H new ATOM 0 HB THR A 36 -2.161 -8.784 0.454 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.887 -11.099 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.399 -9.976 1.703 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.067 -8.620 2.641 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.551 -10.290 3.022 1.00 0.00 H new ATOM 525 N GLY A 37 -3.564 -9.892 4.173 1.00 0.00 N ATOM 526 CA GLY A 37 -3.916 -10.808 5.242 1.00 0.00 C ATOM 527 C GLY A 37 -3.390 -12.209 5.002 1.00 0.00 C ATOM 528 O GLY A 37 -3.664 -12.812 3.965 1.00 0.00 O ATOM 0 H GLY A 37 -2.850 -9.205 4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.519 -10.431 6.185 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.001 -10.843 5.344 1.00 0.00 H new ATOM 532 N GLU A 38 -2.631 -12.727 5.962 1.00 0.00 N ATOM 533 CA GLU A 38 -2.063 -14.066 5.848 1.00 0.00 C ATOM 534 C GLU A 38 -2.540 -14.958 6.990 1.00 0.00 C ATOM 535 O GLU A 38 -2.862 -16.129 6.786 1.00 0.00 O ATOM 536 CB GLU A 38 -0.535 -13.997 5.843 1.00 0.00 C ATOM 537 CG GLU A 38 0.044 -13.409 4.567 1.00 0.00 C ATOM 538 CD GLU A 38 1.489 -13.809 4.343 1.00 0.00 C ATOM 539 OE1 GLU A 38 2.352 -13.392 5.144 1.00 0.00 O ATOM 540 OE2 GLU A 38 1.757 -14.540 3.367 1.00 0.00 O ATOM 0 H GLU A 38 -2.395 -12.241 6.827 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.402 -14.498 4.907 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.204 -13.398 6.692 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.134 -15.001 5.985 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.555 -13.735 3.717 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.026 -12.322 4.608 1.00 0.00 H new ATOM 547 N LYS A 39 -2.580 -14.397 8.194 1.00 0.00 N ATOM 548 CA LYS A 39 -3.017 -15.139 9.370 1.00 0.00 C ATOM 549 C LYS A 39 -4.539 -15.226 9.425 1.00 0.00 C ATOM 550 O LYS A 39 -5.253 -14.378 8.889 1.00 0.00 O ATOM 551 CB LYS A 39 -2.488 -14.475 10.643 1.00 0.00 C ATOM 552 CG LYS A 39 -0.973 -14.493 10.754 1.00 0.00 C ATOM 553 CD LYS A 39 -0.462 -15.851 11.204 1.00 0.00 C ATOM 554 CE LYS A 39 -0.613 -16.033 12.707 1.00 0.00 C ATOM 555 NZ LYS A 39 0.404 -15.252 13.465 1.00 0.00 N ATOM 0 H LYS A 39 -2.315 -13.430 8.381 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.615 -16.150 9.300 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.834 -13.442 10.675 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.913 -14.980 11.510 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.534 -14.240 9.789 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.650 -13.729 11.462 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.009 -16.637 10.684 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.587 -15.956 10.927 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.612 -15.721 13.012 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.519 -17.090 12.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.391 -15.543 14.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.347 -15.430 13.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.184 -14.238 13.397 1.00 0.00 H new ATOM 569 N PRO A 40 -5.050 -16.274 10.088 1.00 0.00 N ATOM 570 CA PRO A 40 -6.492 -16.495 10.230 1.00 0.00 C ATOM 571 C PRO A 40 -7.148 -15.469 11.148 1.00 0.00 C ATOM 572 O PRO A 40 -8.350 -15.530 11.403 1.00 0.00 O ATOM 573 CB PRO A 40 -6.578 -17.894 10.844 1.00 0.00 C ATOM 574 CG PRO A 40 -5.282 -18.076 11.557 1.00 0.00 C ATOM 575 CD PRO A 40 -4.258 -17.324 10.752 1.00 0.00 C ATOM 0 HA PRO A 40 -7.014 -16.400 9.278 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.422 -17.974 11.530 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.718 -18.655 10.076 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.339 -17.690 12.575 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.022 -19.132 11.631 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.480 -16.900 11.387 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.761 -17.971 10.029 1.00 0.00 H new ATOM 583 N SER A 41 -6.350 -14.527 11.641 1.00 0.00 N ATOM 584 CA SER A 41 -6.853 -13.490 12.534 1.00 0.00 C ATOM 585 C SER A 41 -6.175 -12.153 12.250 1.00 0.00 C ATOM 586 O SER A 41 -5.125 -12.100 11.611 1.00 0.00 O ATOM 587 CB SER A 41 -6.627 -13.890 13.993 1.00 0.00 C ATOM 588 OG SER A 41 -5.256 -13.806 14.339 1.00 0.00 O ATOM 0 H SER A 41 -5.353 -14.461 11.437 1.00 0.00 H new ATOM 0 HA SER A 41 -7.923 -13.380 12.357 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.210 -13.241 14.646 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.984 -14.907 14.154 1.00 0.00 H new ATOM 0 HG SER A 41 -5.139 -14.065 15.277 1.00 0.00 H new ATOM 594 N GLY A 42 -6.783 -11.073 12.732 1.00 0.00 N ATOM 595 CA GLY A 42 -6.225 -9.751 12.520 1.00 0.00 C ATOM 596 C GLY A 42 -5.973 -9.013 13.820 1.00 0.00 C ATOM 597 O GLY A 42 -6.051 -9.584 14.908 1.00 0.00 O ATOM 0 H GLY A 42 -7.652 -11.091 13.266 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.289 -9.839 11.968 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.906 -9.167 11.901 1.00 0.00 H new ATOM 601 N PRO A 43 -5.661 -7.713 13.717 1.00 0.00 N ATOM 602 CA PRO A 43 -5.389 -6.868 14.884 1.00 0.00 C ATOM 603 C PRO A 43 -6.642 -6.602 15.711 1.00 0.00 C ATOM 604 O PRO A 43 -7.756 -6.898 15.280 1.00 0.00 O ATOM 605 CB PRO A 43 -4.870 -5.567 14.267 1.00 0.00 C ATOM 606 CG PRO A 43 -5.461 -5.534 12.900 1.00 0.00 C ATOM 607 CD PRO A 43 -5.550 -6.966 12.452 1.00 0.00 C ATOM 0 HA PRO A 43 -4.688 -7.338 15.573 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.178 -4.701 14.852 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.781 -5.554 14.228 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.446 -5.067 12.912 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.840 -4.951 12.220 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.415 -7.133 11.809 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.669 -7.265 11.885 1.00 0.00 H new ATOM 615 N SER A 44 -6.451 -6.043 16.902 1.00 0.00 N ATOM 616 CA SER A 44 -7.566 -5.740 17.791 1.00 0.00 C ATOM 617 C SER A 44 -8.204 -4.402 17.428 1.00 0.00 C ATOM 618 O SER A 44 -7.541 -3.365 17.433 1.00 0.00 O ATOM 619 CB SER A 44 -7.093 -5.714 19.246 1.00 0.00 C ATOM 620 OG SER A 44 -6.856 -7.025 19.729 1.00 0.00 O ATOM 0 H SER A 44 -5.535 -5.791 17.273 1.00 0.00 H new ATOM 0 HA SER A 44 -8.315 -6.523 17.673 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.180 -5.124 19.324 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.843 -5.224 19.867 1.00 0.00 H new ATOM 0 HG SER A 44 -6.553 -6.981 20.660 1.00 0.00 H new ATOM 626 N SER A 45 -9.494 -4.435 17.112 1.00 0.00 N ATOM 627 CA SER A 45 -10.222 -3.227 16.742 1.00 0.00 C ATOM 628 C SER A 45 -10.728 -2.496 17.982 1.00 0.00 C ATOM 629 O SER A 45 -11.811 -2.787 18.489 1.00 0.00 O ATOM 630 CB SER A 45 -11.397 -3.575 15.826 1.00 0.00 C ATOM 631 OG SER A 45 -10.957 -3.818 14.501 1.00 0.00 O ATOM 0 H SER A 45 -10.057 -5.285 17.105 1.00 0.00 H new ATOM 0 HA SER A 45 -9.537 -2.569 16.208 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.912 -4.456 16.209 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.119 -2.758 15.829 1.00 0.00 H new ATOM 0 HG SER A 45 -11.727 -4.040 13.936 1.00 0.00 H new ATOM 637 N GLY A 46 -9.935 -1.545 18.466 1.00 0.00 N ATOM 638 CA GLY A 46 -10.318 -0.787 19.642 1.00 0.00 C ATOM 639 C GLY A 46 -9.946 -1.491 20.932 1.00 0.00 C ATOM 640 O GLY A 46 -8.811 -1.351 21.385 1.00 0.00 O ATOM 0 H GLY A 46 -9.034 -1.286 18.064 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.836 0.190 19.613 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.394 -0.613 19.624 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.420 0.494 3.664 1.00 0.00 ZN