USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 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 13 TYR OH : rot 180:sc= 0.647 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -134:sc= -0.0418 (180deg=-2.81!) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0778 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.0599 X(o=-0.06,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.672 K(o=-0.67,f=-4.8!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 40 HIS : no HD1:sc= -0.686 K(o=-0.69,f=-1.4) 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 -27.807 13.772 -10.036 1.00 0.00 N ATOM 2 CA GLY A 1 -26.773 14.662 -9.542 1.00 0.00 C ATOM 3 C GLY A 1 -26.415 14.389 -8.095 1.00 0.00 C ATOM 4 O GLY A 1 -27.025 13.538 -7.448 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.430 13.204 -10.821 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.117 13.141 -9.270 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.616 14.332 -10.372 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.881 14.556 -10.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.109 15.694 -9.641 1.00 0.00 H new ATOM 8 N SER A 2 -25.421 15.111 -7.586 1.00 0.00 N ATOM 9 CA SER A 2 -24.979 14.938 -6.207 1.00 0.00 C ATOM 10 C SER A 2 -24.809 16.288 -5.518 1.00 0.00 C ATOM 11 O SER A 2 -23.841 16.508 -4.790 1.00 0.00 O ATOM 12 CB SER A 2 -23.661 14.162 -6.166 1.00 0.00 C ATOM 13 OG SER A 2 -23.843 12.824 -6.598 1.00 0.00 O ATOM 0 H SER A 2 -24.907 15.821 -8.108 1.00 0.00 H new ATOM 0 HA SER A 2 -25.743 14.372 -5.674 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.925 14.655 -6.801 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.263 14.169 -5.151 1.00 0.00 H new ATOM 0 HG SER A 2 -22.986 12.350 -6.564 1.00 0.00 H new ATOM 19 N SER A 3 -25.758 17.189 -5.753 1.00 0.00 N ATOM 20 CA SER A 3 -25.712 18.520 -5.159 1.00 0.00 C ATOM 21 C SER A 3 -24.400 19.221 -5.496 1.00 0.00 C ATOM 22 O SER A 3 -23.786 19.857 -4.641 1.00 0.00 O ATOM 23 CB SER A 3 -25.880 18.429 -3.641 1.00 0.00 C ATOM 24 OG SER A 3 -26.505 19.592 -3.127 1.00 0.00 O ATOM 0 H SER A 3 -26.568 17.021 -6.350 1.00 0.00 H new ATOM 0 HA SER A 3 -26.533 19.105 -5.574 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.475 17.551 -3.390 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.905 18.298 -3.171 1.00 0.00 H new ATOM 0 HG SER A 3 -26.602 19.509 -2.155 1.00 0.00 H new ATOM 30 N GLY A 4 -23.976 19.098 -6.750 1.00 0.00 N ATOM 31 CA GLY A 4 -22.739 19.725 -7.180 1.00 0.00 C ATOM 32 C GLY A 4 -21.522 18.873 -6.877 1.00 0.00 C ATOM 33 O GLY A 4 -21.647 17.759 -6.370 1.00 0.00 O ATOM 0 H GLY A 4 -24.467 18.576 -7.476 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -22.786 19.918 -8.252 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.634 20.691 -6.687 1.00 0.00 H new ATOM 37 N SER A 5 -20.342 19.398 -7.191 1.00 0.00 N ATOM 38 CA SER A 5 -19.098 18.675 -6.955 1.00 0.00 C ATOM 39 C SER A 5 -19.015 18.194 -5.509 1.00 0.00 C ATOM 40 O SER A 5 -19.509 18.853 -4.595 1.00 0.00 O ATOM 41 CB SER A 5 -17.897 19.567 -7.277 1.00 0.00 C ATOM 42 OG SER A 5 -17.632 19.583 -8.669 1.00 0.00 O ATOM 0 H SER A 5 -20.221 20.321 -7.609 1.00 0.00 H new ATOM 0 HA SER A 5 -19.082 17.804 -7.611 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.090 20.582 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.019 19.207 -6.741 1.00 0.00 H new ATOM 0 HG SER A 5 -16.861 20.161 -8.849 1.00 0.00 H new ATOM 48 N SER A 6 -18.386 17.040 -5.312 1.00 0.00 N ATOM 49 CA SER A 6 -18.241 16.466 -3.979 1.00 0.00 C ATOM 50 C SER A 6 -16.771 16.391 -3.577 1.00 0.00 C ATOM 51 O SER A 6 -16.074 15.433 -3.906 1.00 0.00 O ATOM 52 CB SER A 6 -18.867 15.071 -3.930 1.00 0.00 C ATOM 53 OG SER A 6 -20.280 15.143 -4.019 1.00 0.00 O ATOM 0 H SER A 6 -17.969 16.484 -6.058 1.00 0.00 H new ATOM 0 HA SER A 6 -18.760 17.114 -3.273 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.478 14.465 -4.749 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.583 14.574 -3.003 1.00 0.00 H new ATOM 0 HG SER A 6 -20.656 14.239 -3.987 1.00 0.00 H new ATOM 59 N GLY A 7 -16.307 17.412 -2.862 1.00 0.00 N ATOM 60 CA GLY A 7 -14.923 17.443 -2.426 1.00 0.00 C ATOM 61 C GLY A 7 -14.300 18.817 -2.573 1.00 0.00 C ATOM 62 O GLY A 7 -14.022 19.265 -3.686 1.00 0.00 O ATOM 0 H GLY A 7 -16.864 18.217 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.867 17.132 -1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.346 16.722 -3.005 1.00 0.00 H new ATOM 66 N THR A 8 -14.079 19.489 -1.448 1.00 0.00 N ATOM 67 CA THR A 8 -13.488 20.821 -1.456 1.00 0.00 C ATOM 68 C THR A 8 -12.031 20.778 -1.010 1.00 0.00 C ATOM 69 O THR A 8 -11.719 21.036 0.152 1.00 0.00 O ATOM 70 CB THR A 8 -14.265 21.787 -0.542 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.623 23.067 -0.523 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.353 21.238 0.874 1.00 0.00 C ATOM 0 H THR A 8 -14.301 19.132 -0.519 1.00 0.00 H new ATOM 0 HA THR A 8 -13.541 21.184 -2.482 1.00 0.00 H new ATOM 0 HB THR A 8 -15.275 21.893 -0.938 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.124 23.676 0.059 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.906 21.937 1.502 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.868 20.277 0.860 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.349 21.106 1.276 1.00 0.00 H new ATOM 80 N GLY A 9 -11.140 20.451 -1.942 1.00 0.00 N ATOM 81 CA GLY A 9 -9.726 20.381 -1.625 1.00 0.00 C ATOM 82 C GLY A 9 -9.248 18.958 -1.414 1.00 0.00 C ATOM 83 O GLY A 9 -8.827 18.594 -0.316 1.00 0.00 O ATOM 0 H GLY A 9 -11.373 20.233 -2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.153 20.837 -2.432 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.529 20.964 -0.725 1.00 0.00 H new ATOM 87 N GLU A 10 -9.316 18.151 -2.468 1.00 0.00 N ATOM 88 CA GLU A 10 -8.889 16.758 -2.392 1.00 0.00 C ATOM 89 C GLU A 10 -7.366 16.657 -2.360 1.00 0.00 C ATOM 90 O GLU A 10 -6.663 17.547 -2.839 1.00 0.00 O ATOM 91 CB GLU A 10 -9.439 15.967 -3.580 1.00 0.00 C ATOM 92 CG GLU A 10 -10.957 15.927 -3.634 1.00 0.00 C ATOM 93 CD GLU A 10 -11.573 15.419 -2.345 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.705 14.186 -2.196 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.925 16.254 -1.486 1.00 0.00 O ATOM 0 H GLU A 10 -9.662 18.437 -3.384 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.284 16.333 -1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.062 16.406 -4.504 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.058 14.947 -3.534 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.336 16.927 -3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.271 15.288 -4.459 1.00 0.00 H new ATOM 102 N LYS A 11 -6.864 15.566 -1.792 1.00 0.00 N ATOM 103 CA LYS A 11 -5.426 15.346 -1.697 1.00 0.00 C ATOM 104 C LYS A 11 -4.872 14.795 -3.007 1.00 0.00 C ATOM 105 O LYS A 11 -5.559 14.099 -3.756 1.00 0.00 O ATOM 106 CB LYS A 11 -5.111 14.380 -0.552 1.00 0.00 C ATOM 107 CG LYS A 11 -5.040 15.052 0.808 1.00 0.00 C ATOM 108 CD LYS A 11 -6.420 15.216 1.422 1.00 0.00 C ATOM 109 CE LYS A 11 -6.335 15.591 2.894 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.221 17.063 3.085 1.00 0.00 N ATOM 0 H LYS A 11 -7.432 14.820 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.950 16.306 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.874 13.602 -0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.160 13.887 -0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.412 14.461 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.567 16.029 0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.971 15.985 0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.980 14.287 1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.220 15.225 3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.474 15.098 3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.166 17.278 4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.363 17.409 2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.055 17.532 2.677 1.00 0.00 H new ATOM 124 N PRO A 12 -3.600 15.110 -3.292 1.00 0.00 N ATOM 125 CA PRO A 12 -2.926 14.655 -4.512 1.00 0.00 C ATOM 126 C PRO A 12 -2.654 13.154 -4.498 1.00 0.00 C ATOM 127 O PRO A 12 -2.832 12.472 -5.507 1.00 0.00 O ATOM 128 CB PRO A 12 -1.610 15.437 -4.503 1.00 0.00 C ATOM 129 CG PRO A 12 -1.365 15.749 -3.067 1.00 0.00 C ATOM 130 CD PRO A 12 -2.721 15.935 -2.446 1.00 0.00 C ATOM 0 HA PRO A 12 -3.533 14.826 -5.401 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.796 14.847 -4.924 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.686 16.347 -5.099 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.820 14.940 -2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.761 16.650 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.736 15.604 -1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.025 16.982 -2.451 1.00 0.00 H new ATOM 138 N TYR A 13 -2.222 12.647 -3.349 1.00 0.00 N ATOM 139 CA TYR A 13 -1.923 11.227 -3.205 1.00 0.00 C ATOM 140 C TYR A 13 -3.148 10.459 -2.717 1.00 0.00 C ATOM 141 O TYR A 13 -3.978 10.993 -1.980 1.00 0.00 O ATOM 142 CB TYR A 13 -0.760 11.025 -2.232 1.00 0.00 C ATOM 143 CG TYR A 13 0.403 11.960 -2.477 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.262 11.765 -3.551 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.643 13.037 -1.633 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.327 12.615 -3.778 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.704 13.894 -1.853 1.00 0.00 C ATOM 148 CZ TYR A 13 2.543 13.679 -2.927 1.00 0.00 C ATOM 149 OH TYR A 13 3.602 14.529 -3.148 1.00 0.00 O ATOM 0 H TYR A 13 -2.071 13.198 -2.504 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.640 10.840 -4.184 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.121 11.166 -1.213 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.410 9.995 -2.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.094 10.934 -4.220 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.011 13.207 -0.791 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.987 12.448 -4.617 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.876 14.728 -1.188 1.00 0.00 H new ATOM 0 HH TYR A 13 3.612 15.226 -2.459 1.00 0.00 H new ATOM 159 N LYS A 14 -3.255 9.202 -3.133 1.00 0.00 N ATOM 160 CA LYS A 14 -4.377 8.358 -2.739 1.00 0.00 C ATOM 161 C LYS A 14 -4.093 6.893 -3.056 1.00 0.00 C ATOM 162 O LYS A 14 -3.970 6.512 -4.220 1.00 0.00 O ATOM 163 CB LYS A 14 -5.655 8.806 -3.451 1.00 0.00 C ATOM 164 CG LYS A 14 -6.867 7.952 -3.122 1.00 0.00 C ATOM 165 CD LYS A 14 -7.359 8.204 -1.706 1.00 0.00 C ATOM 166 CE LYS A 14 -8.055 6.979 -1.132 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.351 6.708 -1.813 1.00 0.00 N ATOM 0 H LYS A 14 -2.578 8.745 -3.743 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.514 8.459 -1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.867 9.841 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.487 8.784 -4.528 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.668 8.167 -3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.613 6.898 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.517 8.477 -1.070 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.047 9.049 -1.704 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.404 6.111 -1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.229 7.126 -0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.794 5.866 -1.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.982 7.526 -1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.183 6.542 -2.826 1.00 0.00 H new ATOM 181 N CYS A 15 -3.991 6.076 -2.013 1.00 0.00 N ATOM 182 CA CYS A 15 -3.723 4.652 -2.180 1.00 0.00 C ATOM 183 C CYS A 15 -4.920 3.943 -2.807 1.00 0.00 C ATOM 184 O CYS A 15 -6.070 4.238 -2.482 1.00 0.00 O ATOM 185 CB CYS A 15 -3.387 4.014 -0.831 1.00 0.00 C ATOM 186 SG CYS A 15 -3.344 2.193 -0.861 1.00 0.00 S ATOM 0 H CYS A 15 -4.090 6.375 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.869 4.544 -2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.418 4.384 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.123 4.338 -0.095 1.00 0.00 H new ATOM 191 N SER A 16 -4.640 3.006 -3.708 1.00 0.00 N ATOM 192 CA SER A 16 -5.693 2.257 -4.384 1.00 0.00 C ATOM 193 C SER A 16 -5.850 0.869 -3.771 1.00 0.00 C ATOM 194 O SER A 16 -6.899 0.237 -3.899 1.00 0.00 O ATOM 195 CB SER A 16 -5.384 2.136 -5.877 1.00 0.00 C ATOM 196 OG SER A 16 -6.196 1.148 -6.488 1.00 0.00 O ATOM 0 H SER A 16 -3.693 2.748 -3.986 1.00 0.00 H new ATOM 0 HA SER A 16 -6.630 2.799 -4.258 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.547 3.097 -6.364 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.333 1.883 -6.015 1.00 0.00 H new ATOM 0 HG SER A 16 -5.980 1.091 -7.442 1.00 0.00 H new ATOM 202 N ASP A 17 -4.800 0.400 -3.106 1.00 0.00 N ATOM 203 CA ASP A 17 -4.821 -0.913 -2.472 1.00 0.00 C ATOM 204 C ASP A 17 -5.977 -1.021 -1.482 1.00 0.00 C ATOM 205 O ASP A 17 -6.800 -1.932 -1.569 1.00 0.00 O ATOM 206 CB ASP A 17 -3.495 -1.178 -1.757 1.00 0.00 C ATOM 207 CG ASP A 17 -3.170 -2.656 -1.670 1.00 0.00 C ATOM 208 OD1 ASP A 17 -3.698 -3.328 -0.759 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.387 -3.142 -2.514 1.00 0.00 O ATOM 0 H ASP A 17 -3.924 0.909 -2.992 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.962 -1.663 -3.250 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.692 -0.663 -2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.537 -0.758 -0.752 1.00 0.00 H new ATOM 214 N CYS A 18 -6.032 -0.085 -0.540 1.00 0.00 N ATOM 215 CA CYS A 18 -7.085 -0.074 0.468 1.00 0.00 C ATOM 216 C CYS A 18 -7.978 1.152 0.308 1.00 0.00 C ATOM 217 O CYS A 18 -9.204 1.048 0.332 1.00 0.00 O ATOM 218 CB CYS A 18 -6.477 -0.097 1.871 1.00 0.00 C ATOM 219 SG CYS A 18 -5.407 1.330 2.242 1.00 0.00 S ATOM 0 H CYS A 18 -5.359 0.676 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.695 -0.966 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.283 -0.133 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.897 -1.012 1.989 1.00 0.00 H new ATOM 224 N GLY A 19 -7.354 2.315 0.145 1.00 0.00 N ATOM 225 CA GLY A 19 -8.107 3.545 -0.016 1.00 0.00 C ATOM 226 C GLY A 19 -7.802 4.558 1.069 1.00 0.00 C ATOM 227 O GLY A 19 -8.601 4.759 1.984 1.00 0.00 O ATOM 0 H GLY A 19 -6.340 2.427 0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.881 3.981 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.173 3.318 -0.008 1.00 0.00 H new ATOM 231 N LYS A 20 -6.642 5.198 0.969 1.00 0.00 N ATOM 232 CA LYS A 20 -6.231 6.196 1.950 1.00 0.00 C ATOM 233 C LYS A 20 -5.635 7.421 1.263 1.00 0.00 C ATOM 234 O LYS A 20 -4.950 7.302 0.248 1.00 0.00 O ATOM 235 CB LYS A 20 -5.212 5.597 2.922 1.00 0.00 C ATOM 236 CG LYS A 20 -5.252 6.221 4.306 1.00 0.00 C ATOM 237 CD LYS A 20 -4.617 5.312 5.346 1.00 0.00 C ATOM 238 CE LYS A 20 -4.142 6.098 6.558 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.448 5.228 7.547 1.00 0.00 N ATOM 0 H LYS A 20 -5.969 5.043 0.218 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.115 6.507 2.507 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.393 4.526 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.212 5.718 2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.730 7.178 4.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.286 6.427 4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.338 4.558 5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.774 4.782 4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.467 6.890 6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.995 6.581 7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.140 5.802 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.100 4.487 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.619 4.787 7.100 1.00 0.00 H new ATOM 253 N ALA A 21 -5.900 8.596 1.825 1.00 0.00 N ATOM 254 CA ALA A 21 -5.387 9.841 1.268 1.00 0.00 C ATOM 255 C ALA A 21 -4.286 10.424 2.148 1.00 0.00 C ATOM 256 O ALA A 21 -4.297 10.252 3.367 1.00 0.00 O ATOM 257 CB ALA A 21 -6.516 10.847 1.096 1.00 0.00 C ATOM 0 H ALA A 21 -6.467 8.711 2.665 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.957 9.623 0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.118 11.772 0.679 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.268 10.438 0.421 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.972 11.052 2.065 1.00 0.00 H new ATOM 263 N PHE A 22 -3.338 11.113 1.523 1.00 0.00 N ATOM 264 CA PHE A 22 -2.229 11.720 2.250 1.00 0.00 C ATOM 265 C PHE A 22 -1.926 13.116 1.714 1.00 0.00 C ATOM 266 O PHE A 22 -2.461 13.528 0.684 1.00 0.00 O ATOM 267 CB PHE A 22 -0.981 10.840 2.146 1.00 0.00 C ATOM 268 CG PHE A 22 -1.266 9.374 2.311 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.392 8.817 3.573 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.407 8.554 1.203 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.653 7.468 3.727 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.669 7.205 1.351 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.793 6.662 2.615 1.00 0.00 C ATOM 0 H PHE A 22 -3.315 11.265 0.515 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.518 11.807 3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.510 11.004 1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.263 11.150 2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.285 9.443 4.446 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.311 8.974 0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.747 7.045 4.716 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.777 6.576 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.999 5.608 2.733 1.00 0.00 H new ATOM 283 N THR A 23 -1.064 13.841 2.421 1.00 0.00 N ATOM 284 CA THR A 23 -0.691 15.191 2.019 1.00 0.00 C ATOM 285 C THR A 23 0.749 15.238 1.523 1.00 0.00 C ATOM 286 O THR A 23 1.067 15.963 0.579 1.00 0.00 O ATOM 287 CB THR A 23 -0.855 16.189 3.181 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.161 16.062 3.755 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.641 17.617 2.703 1.00 0.00 C ATOM 0 H THR A 23 -0.611 13.515 3.275 1.00 0.00 H new ATOM 0 HA THR A 23 -1.361 15.476 1.208 1.00 0.00 H new ATOM 0 HB THR A 23 -0.103 15.960 3.936 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.257 16.698 4.494 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.762 18.303 3.541 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.365 17.717 2.294 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.372 17.855 1.930 1.00 0.00 H new ATOM 297 N ARG A 24 1.617 14.462 2.163 1.00 0.00 N ATOM 298 CA ARG A 24 3.025 14.416 1.786 1.00 0.00 C ATOM 299 C ARG A 24 3.311 13.208 0.899 1.00 0.00 C ATOM 300 O ARG A 24 2.504 12.282 0.812 1.00 0.00 O ATOM 301 CB ARG A 24 3.907 14.366 3.035 1.00 0.00 C ATOM 302 CG ARG A 24 3.660 15.512 4.002 1.00 0.00 C ATOM 303 CD ARG A 24 4.388 15.296 5.319 1.00 0.00 C ATOM 304 NE ARG A 24 3.588 14.525 6.267 1.00 0.00 N ATOM 305 CZ ARG A 24 4.106 13.845 7.284 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.416 13.842 7.484 1.00 0.00 N ATOM 307 NH2 ARG A 24 3.312 13.168 8.104 1.00 0.00 N ATOM 0 H ARG A 24 1.370 13.856 2.946 1.00 0.00 H new ATOM 0 HA ARG A 24 3.255 15.321 1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.736 13.422 3.553 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.954 14.378 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.991 16.448 3.551 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.590 15.609 4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.328 14.777 5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.638 16.262 5.757 1.00 0.00 H new ATOM 0 HE ARG A 24 2.576 14.508 6.141 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.029 14.363 6.856 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.811 13.319 8.266 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.303 13.169 7.954 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.711 12.646 8.885 1.00 0.00 H new ATOM 321 N LYS A 25 4.465 13.224 0.241 1.00 0.00 N ATOM 322 CA LYS A 25 4.860 12.131 -0.639 1.00 0.00 C ATOM 323 C LYS A 25 5.190 10.877 0.164 1.00 0.00 C ATOM 324 O LYS A 25 4.654 9.801 -0.098 1.00 0.00 O ATOM 325 CB LYS A 25 6.068 12.540 -1.485 1.00 0.00 C ATOM 326 CG LYS A 25 6.646 11.404 -2.310 1.00 0.00 C ATOM 327 CD LYS A 25 5.928 11.261 -3.642 1.00 0.00 C ATOM 328 CE LYS A 25 6.414 12.292 -4.650 1.00 0.00 C ATOM 329 NZ LYS A 25 5.685 13.584 -4.518 1.00 0.00 N ATOM 0 H LYS A 25 5.144 13.983 0.301 1.00 0.00 H new ATOM 0 HA LYS A 25 4.021 11.909 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.776 13.350 -2.153 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.844 12.933 -0.828 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.707 11.583 -2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.568 10.471 -1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.090 10.259 -4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.854 11.375 -3.492 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.482 12.462 -4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.283 11.903 -5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.401 13.920 -5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.838 13.446 -3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.306 14.289 -4.072 1.00 0.00 H new ATOM 343 N SER A 26 6.075 11.024 1.145 1.00 0.00 N ATOM 344 CA SER A 26 6.478 9.903 1.986 1.00 0.00 C ATOM 345 C SER A 26 5.263 9.244 2.632 1.00 0.00 C ATOM 346 O SER A 26 5.097 8.027 2.572 1.00 0.00 O ATOM 347 CB SER A 26 7.453 10.373 3.067 1.00 0.00 C ATOM 348 OG SER A 26 8.781 10.410 2.575 1.00 0.00 O ATOM 0 H SER A 26 6.527 11.909 1.377 1.00 0.00 H new ATOM 0 HA SER A 26 6.975 9.167 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.164 11.364 3.416 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.399 9.704 3.926 1.00 0.00 H new ATOM 0 HG SER A 26 9.384 10.715 3.284 1.00 0.00 H new ATOM 354 N GLY A 27 4.415 10.060 3.252 1.00 0.00 N ATOM 355 CA GLY A 27 3.226 9.540 3.902 1.00 0.00 C ATOM 356 C GLY A 27 2.611 8.381 3.143 1.00 0.00 C ATOM 357 O GLY A 27 2.151 7.409 3.744 1.00 0.00 O ATOM 0 H GLY A 27 4.530 11.071 3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.480 9.216 4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.490 10.338 3.999 1.00 0.00 H new ATOM 361 N LEU A 28 2.600 8.483 1.818 1.00 0.00 N ATOM 362 CA LEU A 28 2.035 7.435 0.975 1.00 0.00 C ATOM 363 C LEU A 28 3.037 6.305 0.765 1.00 0.00 C ATOM 364 O LEU A 28 2.731 5.136 1.007 1.00 0.00 O ATOM 365 CB LEU A 28 1.611 8.014 -0.376 1.00 0.00 C ATOM 366 CG LEU A 28 1.478 7.011 -1.523 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.234 6.156 -1.343 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.440 7.735 -2.862 1.00 0.00 C ATOM 0 H LEU A 28 2.976 9.280 1.305 1.00 0.00 H new ATOM 0 HA LEU A 28 1.159 7.029 1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.653 8.519 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.336 8.774 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 28 2.349 6.356 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.156 5.448 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.301 5.610 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.648 6.796 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.345 7.006 -3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.587 8.414 -2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.360 8.304 -2.994 1.00 0.00 H new ATOM 380 N HIS A 29 4.237 6.660 0.316 1.00 0.00 N ATOM 381 CA HIS A 29 5.286 5.675 0.077 1.00 0.00 C ATOM 382 C HIS A 29 5.365 4.675 1.226 1.00 0.00 C ATOM 383 O HIS A 29 5.273 3.465 1.015 1.00 0.00 O ATOM 384 CB HIS A 29 6.636 6.371 -0.102 1.00 0.00 C ATOM 385 CG HIS A 29 7.576 5.632 -1.004 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.856 5.281 -0.633 1.00 0.00 N ATOM 387 CD2 HIS A 29 7.414 5.175 -2.268 1.00 0.00 C ATOM 388 CE1 HIS A 29 9.442 4.642 -1.629 1.00 0.00 C ATOM 389 NE2 HIS A 29 8.588 4.564 -2.634 1.00 0.00 N ATOM 0 H HIS A 29 4.507 7.622 0.110 1.00 0.00 H new ATOM 0 HA HIS A 29 5.040 5.133 -0.836 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.470 7.370 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.104 6.494 0.875 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.526 5.273 -2.876 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.448 4.250 -1.623 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.771 4.122 -3.535 1.00 0.00 H new ATOM 397 N ILE A 30 5.535 5.187 2.440 1.00 0.00 N ATOM 398 CA ILE A 30 5.625 4.338 3.621 1.00 0.00 C ATOM 399 C ILE A 30 4.363 3.499 3.793 1.00 0.00 C ATOM 400 O ILE A 30 4.427 2.337 4.196 1.00 0.00 O ATOM 401 CB ILE A 30 5.852 5.170 4.897 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.097 6.047 4.745 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.985 4.259 6.107 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.193 7.145 5.781 1.00 0.00 C ATOM 0 H ILE A 30 5.613 6.186 2.632 1.00 0.00 H new ATOM 0 HA ILE A 30 6.479 3.678 3.470 1.00 0.00 H new ATOM 0 HB ILE A 30 4.989 5.819 5.048 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.985 5.418 4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.097 6.495 3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.145 4.862 7.001 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.073 3.673 6.223 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.832 3.588 5.966 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.099 7.726 5.612 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.323 7.797 5.701 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.225 6.704 6.777 1.00 0.00 H new ATOM 416 N HIS A 31 3.216 4.095 3.483 1.00 0.00 N ATOM 417 CA HIS A 31 1.938 3.402 3.600 1.00 0.00 C ATOM 418 C HIS A 31 1.861 2.234 2.622 1.00 0.00 C ATOM 419 O HIS A 31 1.277 1.195 2.927 1.00 0.00 O ATOM 420 CB HIS A 31 0.783 4.372 3.347 1.00 0.00 C ATOM 421 CG HIS A 31 -0.533 3.691 3.127 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.307 3.199 4.156 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.212 3.424 1.987 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.404 2.656 3.658 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.371 2.781 2.344 1.00 0.00 N ATOM 0 H HIS A 31 3.145 5.056 3.149 1.00 0.00 H new ATOM 0 HA HIS A 31 1.857 3.009 4.614 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.695 5.049 4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.017 4.983 2.475 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.070 3.247 5.147 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.900 3.671 0.983 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.193 2.189 4.229 1.00 0.00 H new ATOM 433 N GLN A 32 2.453 2.414 1.445 1.00 0.00 N ATOM 434 CA GLN A 32 2.450 1.375 0.422 1.00 0.00 C ATOM 435 C GLN A 32 3.341 0.207 0.830 1.00 0.00 C ATOM 436 O GLN A 32 3.229 -0.891 0.285 1.00 0.00 O ATOM 437 CB GLN A 32 2.919 1.947 -0.917 1.00 0.00 C ATOM 438 CG GLN A 32 1.905 2.870 -1.573 1.00 0.00 C ATOM 439 CD GLN A 32 2.069 2.941 -3.078 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.963 3.618 -3.586 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.204 2.240 -3.802 1.00 0.00 N ATOM 0 H GLN A 32 2.940 3.269 1.177 1.00 0.00 H new ATOM 0 HA GLN A 32 1.429 1.009 0.315 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.849 2.494 -0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.142 1.124 -1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.899 2.524 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.005 3.871 -1.153 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.478 1.692 -3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.266 2.249 -4.820 1.00 0.00 H new ATOM 450 N GLN A 33 4.227 0.452 1.791 1.00 0.00 N ATOM 451 CA GLN A 33 5.138 -0.581 2.270 1.00 0.00 C ATOM 452 C GLN A 33 4.391 -1.630 3.087 1.00 0.00 C ATOM 453 O GLN A 33 4.919 -2.707 3.363 1.00 0.00 O ATOM 454 CB GLN A 33 6.250 0.043 3.115 1.00 0.00 C ATOM 455 CG GLN A 33 7.181 0.947 2.323 1.00 0.00 C ATOM 456 CD GLN A 33 8.389 1.388 3.126 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.342 2.389 3.841 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.481 0.640 3.013 1.00 0.00 N ATOM 0 H GLN A 33 4.333 1.356 2.252 1.00 0.00 H new ATOM 0 HA GLN A 33 5.581 -1.070 1.402 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.801 0.618 3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.835 -0.753 3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.516 0.423 1.428 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.630 1.827 1.990 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.476 -0.182 2.409 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.324 0.887 3.531 1.00 0.00 H new ATOM 467 N SER A 34 3.160 -1.308 3.471 1.00 0.00 N ATOM 468 CA SER A 34 2.342 -2.221 4.259 1.00 0.00 C ATOM 469 C SER A 34 1.322 -2.936 3.378 1.00 0.00 C ATOM 470 O SER A 34 0.277 -3.381 3.854 1.00 0.00 O ATOM 471 CB SER A 34 1.624 -1.461 5.376 1.00 0.00 C ATOM 472 OG SER A 34 2.552 -0.888 6.281 1.00 0.00 O ATOM 0 H SER A 34 2.708 -0.421 3.249 1.00 0.00 H new ATOM 0 HA SER A 34 3.000 -2.968 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.001 -0.678 4.945 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.959 -2.138 5.912 1.00 0.00 H new ATOM 0 HG SER A 34 2.068 -0.406 6.984 1.00 0.00 H new ATOM 478 N HIS A 35 1.633 -3.041 2.090 1.00 0.00 N ATOM 479 CA HIS A 35 0.744 -3.702 1.141 1.00 0.00 C ATOM 480 C HIS A 35 1.464 -4.841 0.425 1.00 0.00 C ATOM 481 O HIS A 35 1.190 -5.127 -0.741 1.00 0.00 O ATOM 482 CB HIS A 35 0.215 -2.695 0.119 1.00 0.00 C ATOM 483 CG HIS A 35 -0.839 -1.783 0.667 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.834 -2.210 1.520 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.047 -0.458 0.481 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.611 -1.188 1.833 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.155 -0.113 1.216 1.00 0.00 N ATOM 0 H HIS A 35 2.493 -2.677 1.680 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.096 -4.119 1.697 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.046 -2.095 -0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.193 -3.236 -0.735 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.952 -3.165 1.857 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.453 0.204 -0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.473 -1.225 2.483 1.00 0.00 H new ATOM 495 N THR A 36 2.388 -5.487 1.130 1.00 0.00 N ATOM 496 CA THR A 36 3.148 -6.592 0.561 1.00 0.00 C ATOM 497 C THR A 36 2.226 -7.617 -0.089 1.00 0.00 C ATOM 498 O THR A 36 2.435 -8.015 -1.235 1.00 0.00 O ATOM 499 CB THR A 36 4.003 -7.295 1.632 1.00 0.00 C ATOM 500 OG1 THR A 36 3.166 -7.777 2.689 1.00 0.00 O ATOM 501 CG2 THR A 36 5.048 -6.346 2.200 1.00 0.00 C ATOM 0 H THR A 36 2.628 -5.263 2.096 1.00 0.00 H new ATOM 0 HA THR A 36 3.805 -6.166 -0.197 1.00 0.00 H new ATOM 0 HB THR A 36 4.515 -8.135 1.162 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.717 -8.224 3.365 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.639 -6.865 2.954 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.702 -6.003 1.398 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.552 -5.489 2.655 1.00 0.00 H new ATOM 509 N GLY A 37 1.205 -8.040 0.649 1.00 0.00 N ATOM 510 CA GLY A 37 0.265 -9.015 0.126 1.00 0.00 C ATOM 511 C GLY A 37 -0.745 -9.462 1.164 1.00 0.00 C ATOM 512 O GLY A 37 -0.394 -10.139 2.129 1.00 0.00 O ATOM 0 H GLY A 37 1.011 -7.725 1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.261 -8.587 -0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.813 -9.883 -0.241 1.00 0.00 H new ATOM 516 N GLU A 38 -2.003 -9.080 0.966 1.00 0.00 N ATOM 517 CA GLU A 38 -3.066 -9.444 1.895 1.00 0.00 C ATOM 518 C GLU A 38 -4.039 -10.427 1.251 1.00 0.00 C ATOM 519 O GLU A 38 -5.120 -10.043 0.804 1.00 0.00 O ATOM 520 CB GLU A 38 -3.818 -8.195 2.359 1.00 0.00 C ATOM 521 CG GLU A 38 -4.526 -8.371 3.692 1.00 0.00 C ATOM 522 CD GLU A 38 -4.666 -7.067 4.455 1.00 0.00 C ATOM 523 OE1 GLU A 38 -3.786 -6.194 4.304 1.00 0.00 O ATOM 524 OE2 GLU A 38 -5.655 -6.922 5.203 1.00 0.00 O ATOM 0 H GLU A 38 -2.310 -8.519 0.171 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.609 -9.926 2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.115 -7.366 2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.552 -7.920 1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.515 -8.795 3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.973 -9.086 4.301 1.00 0.00 H new ATOM 531 N ARG A 39 -3.647 -11.696 1.206 1.00 0.00 N ATOM 532 CA ARG A 39 -4.483 -12.734 0.615 1.00 0.00 C ATOM 533 C ARG A 39 -3.881 -14.116 0.850 1.00 0.00 C ATOM 534 O ARG A 39 -2.680 -14.321 0.670 1.00 0.00 O ATOM 535 CB ARG A 39 -4.652 -12.488 -0.886 1.00 0.00 C ATOM 536 CG ARG A 39 -5.367 -13.617 -1.610 1.00 0.00 C ATOM 537 CD ARG A 39 -6.850 -13.644 -1.274 1.00 0.00 C ATOM 538 NE ARG A 39 -7.542 -12.451 -1.754 1.00 0.00 N ATOM 539 CZ ARG A 39 -8.855 -12.389 -1.943 1.00 0.00 C ATOM 540 NH1 ARG A 39 -9.615 -13.447 -1.693 1.00 0.00 N ATOM 541 NH2 ARG A 39 -9.411 -11.267 -2.383 1.00 0.00 N ATOM 0 H ARG A 39 -2.755 -12.030 1.572 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.461 -12.696 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.209 -11.563 -1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.669 -12.344 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.239 -13.499 -2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.914 -14.570 -1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.306 -14.530 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.976 -13.726 -0.194 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.986 -11.620 -1.955 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.191 -14.311 -1.355 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.623 -13.397 -1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.830 -10.451 -2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.420 -11.220 -2.528 1.00 0.00 H new ATOM 555 N HIS A 40 -4.723 -15.061 1.255 1.00 0.00 N ATOM 556 CA HIS A 40 -4.275 -16.425 1.515 1.00 0.00 C ATOM 557 C HIS A 40 -3.061 -16.430 2.439 1.00 0.00 C ATOM 558 O HIS A 40 -2.153 -17.246 2.282 1.00 0.00 O ATOM 559 CB HIS A 40 -3.934 -17.131 0.202 1.00 0.00 C ATOM 560 CG HIS A 40 -5.065 -17.148 -0.780 1.00 0.00 C ATOM 561 ND1 HIS A 40 -4.884 -16.995 -2.138 1.00 0.00 N ATOM 562 CD2 HIS A 40 -6.396 -17.304 -0.594 1.00 0.00 C ATOM 563 CE1 HIS A 40 -6.056 -17.054 -2.745 1.00 0.00 C ATOM 564 NE2 HIS A 40 -6.990 -17.241 -1.831 1.00 0.00 N ATOM 0 H HIS A 40 -5.719 -14.908 1.410 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.087 -16.961 2.007 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.075 -16.638 -0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.635 -18.157 0.417 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -6.898 -17.451 0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.222 -16.964 -3.808 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.990 -17.325 -2.014 1.00 0.00 H new ATOM 572 N SER A 41 -3.053 -15.514 3.402 1.00 0.00 N ATOM 573 CA SER A 41 -1.949 -15.411 4.349 1.00 0.00 C ATOM 574 C SER A 41 -1.910 -16.624 5.273 1.00 0.00 C ATOM 575 O SER A 41 -2.682 -16.717 6.227 1.00 0.00 O ATOM 576 CB SER A 41 -2.076 -14.130 5.176 1.00 0.00 C ATOM 577 OG SER A 41 -0.806 -13.671 5.605 1.00 0.00 O ATOM 0 H SER A 41 -3.798 -14.833 3.547 1.00 0.00 H new ATOM 0 HA SER A 41 -1.019 -15.378 3.782 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.564 -13.357 4.582 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.711 -14.314 6.042 1.00 0.00 H new ATOM 0 HG SER A 41 -0.915 -12.851 6.130 1.00 0.00 H new ATOM 583 N GLY A 42 -1.004 -17.553 4.983 1.00 0.00 N ATOM 584 CA GLY A 42 -0.880 -18.749 5.796 1.00 0.00 C ATOM 585 C GLY A 42 -1.427 -19.980 5.102 1.00 0.00 C ATOM 586 O GLY A 42 -2.570 -20.384 5.317 1.00 0.00 O ATOM 0 H GLY A 42 -0.353 -17.499 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.170 -18.910 6.042 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.409 -18.601 6.738 1.00 0.00 H new ATOM 590 N PRO A 43 -0.599 -20.599 4.247 1.00 0.00 N ATOM 591 CA PRO A 43 -0.985 -21.800 3.501 1.00 0.00 C ATOM 592 C PRO A 43 -1.125 -23.022 4.402 1.00 0.00 C ATOM 593 O PRO A 43 -0.297 -23.253 5.284 1.00 0.00 O ATOM 594 CB PRO A 43 0.170 -21.992 2.515 1.00 0.00 C ATOM 595 CG PRO A 43 1.337 -21.333 3.166 1.00 0.00 C ATOM 596 CD PRO A 43 0.777 -20.173 3.943 1.00 0.00 C ATOM 0 HA PRO A 43 -1.958 -21.687 3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.363 -23.049 2.333 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.054 -21.538 1.550 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.860 -22.027 3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.058 -20.993 2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.349 -19.984 4.851 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.793 -19.253 3.359 1.00 0.00 H new ATOM 604 N SER A 44 -2.176 -23.803 4.175 1.00 0.00 N ATOM 605 CA SER A 44 -2.426 -25.000 4.969 1.00 0.00 C ATOM 606 C SER A 44 -3.020 -26.110 4.107 1.00 0.00 C ATOM 607 O SER A 44 -3.852 -25.856 3.236 1.00 0.00 O ATOM 608 CB SER A 44 -3.370 -24.680 6.130 1.00 0.00 C ATOM 609 OG SER A 44 -3.507 -25.792 6.998 1.00 0.00 O ATOM 0 H SER A 44 -2.869 -23.628 3.447 1.00 0.00 H new ATOM 0 HA SER A 44 -1.473 -25.345 5.370 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.989 -23.824 6.687 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.348 -24.396 5.740 1.00 0.00 H new ATOM 0 HG SER A 44 -4.114 -25.561 7.732 1.00 0.00 H new ATOM 615 N SER A 45 -2.585 -27.341 4.357 1.00 0.00 N ATOM 616 CA SER A 45 -3.070 -28.490 3.602 1.00 0.00 C ATOM 617 C SER A 45 -3.325 -28.115 2.145 1.00 0.00 C ATOM 618 O SER A 45 -4.345 -28.485 1.566 1.00 0.00 O ATOM 619 CB SER A 45 -4.353 -29.036 4.231 1.00 0.00 C ATOM 620 OG SER A 45 -4.065 -29.837 5.364 1.00 0.00 O ATOM 0 H SER A 45 -1.898 -27.568 5.076 1.00 0.00 H new ATOM 0 HA SER A 45 -2.302 -29.263 3.631 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.000 -28.208 4.522 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.900 -29.625 3.495 1.00 0.00 H new ATOM 0 HG SER A 45 -4.902 -30.172 5.749 1.00 0.00 H new ATOM 626 N GLY A 46 -2.388 -27.376 1.558 1.00 0.00 N ATOM 627 CA GLY A 46 -2.528 -26.962 0.174 1.00 0.00 C ATOM 628 C GLY A 46 -1.585 -25.833 -0.192 1.00 0.00 C ATOM 629 O GLY A 46 -0.985 -25.878 -1.265 1.00 0.00 O ATOM 0 H GLY A 46 -1.535 -27.057 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.339 -27.815 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.556 -26.645 -0.005 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 -3.391 1.476 1.396 1.00 0.00 ZN