USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 315 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.26) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0117 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.063 K(o=-0.063,f=-1) USER MOD Single : A 32 GLN : amide:sc= -0.384 X(o=-0.38,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -112:sc= -0.042 (180deg=-1.37!) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0555 USER MOD Single : A 44 SER OG : rot -53:sc= 0.36 USER MOD Single : A 45 SER OG : rot -149:sc= 0.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.011 10.513 -26.118 1.00 0.00 N ATOM 2 CA GLY A 1 6.444 10.674 -27.445 1.00 0.00 C ATOM 3 C GLY A 1 4.938 10.847 -27.414 1.00 0.00 C ATOM 4 O GLY A 1 4.212 10.153 -28.126 1.00 0.00 O ATOM 0 H1 GLY A 1 8.042 10.398 -26.193 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.797 11.354 -25.545 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.601 9.671 -25.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.896 11.540 -27.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.694 9.804 -28.052 1.00 0.00 H new ATOM 8 N SER A 2 4.467 11.774 -26.586 1.00 0.00 N ATOM 9 CA SER A 2 3.038 12.032 -26.461 1.00 0.00 C ATOM 10 C SER A 2 2.651 13.313 -27.193 1.00 0.00 C ATOM 11 O SER A 2 3.454 14.238 -27.315 1.00 0.00 O ATOM 12 CB SER A 2 2.643 12.135 -24.986 1.00 0.00 C ATOM 13 OG SER A 2 1.254 12.378 -24.845 1.00 0.00 O ATOM 0 H SER A 2 5.055 12.359 -25.992 1.00 0.00 H new ATOM 0 HA SER A 2 2.503 11.198 -26.916 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.908 11.212 -24.470 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.206 12.939 -24.511 1.00 0.00 H new ATOM 0 HG SER A 2 1.027 12.438 -23.893 1.00 0.00 H new ATOM 19 N SER A 3 1.414 13.360 -27.678 1.00 0.00 N ATOM 20 CA SER A 3 0.921 14.526 -28.402 1.00 0.00 C ATOM 21 C SER A 3 0.259 15.517 -27.449 1.00 0.00 C ATOM 22 O SER A 3 -0.788 16.086 -27.756 1.00 0.00 O ATOM 23 CB SER A 3 -0.074 14.098 -29.483 1.00 0.00 C ATOM 24 OG SER A 3 -1.200 13.453 -28.913 1.00 0.00 O ATOM 0 H SER A 3 0.735 12.605 -27.583 1.00 0.00 H new ATOM 0 HA SER A 3 1.772 15.016 -28.875 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.399 14.971 -30.049 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.416 13.426 -30.187 1.00 0.00 H new ATOM 0 HG SER A 3 -1.821 13.191 -29.624 1.00 0.00 H new ATOM 30 N GLY A 4 0.879 15.718 -26.290 1.00 0.00 N ATOM 31 CA GLY A 4 0.337 16.640 -25.309 1.00 0.00 C ATOM 32 C GLY A 4 1.100 16.608 -24.000 1.00 0.00 C ATOM 33 O GLY A 4 0.888 15.722 -23.172 1.00 0.00 O ATOM 0 H GLY A 4 1.747 15.259 -26.013 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.359 17.652 -25.714 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.708 16.394 -25.123 1.00 0.00 H new ATOM 37 N SER A 5 1.991 17.576 -23.812 1.00 0.00 N ATOM 38 CA SER A 5 2.792 17.652 -22.596 1.00 0.00 C ATOM 39 C SER A 5 2.164 18.612 -21.591 1.00 0.00 C ATOM 40 O SER A 5 2.858 19.407 -20.956 1.00 0.00 O ATOM 41 CB SER A 5 4.217 18.103 -22.926 1.00 0.00 C ATOM 42 OG SER A 5 4.804 17.261 -23.903 1.00 0.00 O ATOM 0 H SER A 5 2.176 18.319 -24.486 1.00 0.00 H new ATOM 0 HA SER A 5 2.826 16.658 -22.151 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.202 19.131 -23.289 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.824 18.093 -22.021 1.00 0.00 H new ATOM 0 HG SER A 5 5.713 17.571 -24.098 1.00 0.00 H new ATOM 48 N SER A 6 0.844 18.533 -21.451 1.00 0.00 N ATOM 49 CA SER A 6 0.120 19.396 -20.526 1.00 0.00 C ATOM 50 C SER A 6 -0.259 18.637 -19.258 1.00 0.00 C ATOM 51 O SER A 6 -1.317 18.012 -19.188 1.00 0.00 O ATOM 52 CB SER A 6 -1.137 19.955 -21.194 1.00 0.00 C ATOM 53 OG SER A 6 -0.825 20.576 -22.429 1.00 0.00 O ATOM 0 H SER A 6 0.255 17.880 -21.967 1.00 0.00 H new ATOM 0 HA SER A 6 0.775 20.223 -20.252 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.854 19.150 -21.359 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.615 20.676 -20.531 1.00 0.00 H new ATOM 0 HG SER A 6 -1.646 20.924 -22.837 1.00 0.00 H new ATOM 59 N GLY A 7 0.613 18.697 -18.256 1.00 0.00 N ATOM 60 CA GLY A 7 0.352 18.012 -17.004 1.00 0.00 C ATOM 61 C GLY A 7 1.623 17.703 -16.237 1.00 0.00 C ATOM 62 O GLY A 7 2.133 16.583 -16.289 1.00 0.00 O ATOM 0 H GLY A 7 1.495 19.208 -18.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.301 18.628 -16.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.182 17.083 -17.206 1.00 0.00 H new ATOM 66 N THR A 8 2.138 18.698 -15.522 1.00 0.00 N ATOM 67 CA THR A 8 3.358 18.529 -14.744 1.00 0.00 C ATOM 68 C THR A 8 3.044 18.088 -13.318 1.00 0.00 C ATOM 69 O THR A 8 3.548 17.069 -12.848 1.00 0.00 O ATOM 70 CB THR A 8 4.180 19.830 -14.697 1.00 0.00 C ATOM 71 OG1 THR A 8 4.504 20.253 -16.026 1.00 0.00 O ATOM 72 CG2 THR A 8 5.459 19.634 -13.897 1.00 0.00 C ATOM 0 H THR A 8 1.728 19.630 -15.466 1.00 0.00 H new ATOM 0 HA THR A 8 3.944 17.756 -15.240 1.00 0.00 H new ATOM 0 HB THR A 8 3.578 20.596 -14.208 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.025 21.082 -15.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.023 20.567 -13.878 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.209 19.340 -12.878 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.063 18.854 -14.362 1.00 0.00 H new ATOM 80 N GLY A 9 2.208 18.863 -12.635 1.00 0.00 N ATOM 81 CA GLY A 9 1.841 18.535 -11.270 1.00 0.00 C ATOM 82 C GLY A 9 1.350 17.108 -11.128 1.00 0.00 C ATOM 83 O GLY A 9 0.548 16.636 -11.934 1.00 0.00 O ATOM 0 H GLY A 9 1.778 19.712 -13.002 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.702 18.686 -10.619 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.063 19.219 -10.932 1.00 0.00 H new ATOM 87 N VAL A 10 1.834 16.417 -10.100 1.00 0.00 N ATOM 88 CA VAL A 10 1.440 15.034 -9.856 1.00 0.00 C ATOM 89 C VAL A 10 0.548 14.927 -8.625 1.00 0.00 C ATOM 90 O VAL A 10 0.653 15.728 -7.696 1.00 0.00 O ATOM 91 CB VAL A 10 2.670 14.126 -9.667 1.00 0.00 C ATOM 92 CG1 VAL A 10 3.505 14.086 -10.938 1.00 0.00 C ATOM 93 CG2 VAL A 10 3.504 14.598 -8.486 1.00 0.00 C ATOM 0 H VAL A 10 2.499 16.792 -9.423 1.00 0.00 H new ATOM 0 HA VAL A 10 0.885 14.702 -10.733 1.00 0.00 H new ATOM 0 HB VAL A 10 2.324 13.114 -9.457 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.369 13.440 -10.785 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.901 13.697 -11.758 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.843 15.093 -11.183 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.369 13.945 -8.367 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.842 15.619 -8.664 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.900 14.569 -7.579 1.00 0.00 H new ATOM 103 N LYS A 11 -0.330 13.930 -8.623 1.00 0.00 N ATOM 104 CA LYS A 11 -1.241 13.714 -7.505 1.00 0.00 C ATOM 105 C LYS A 11 -0.482 13.253 -6.265 1.00 0.00 C ATOM 106 O LYS A 11 0.570 12.617 -6.353 1.00 0.00 O ATOM 107 CB LYS A 11 -2.305 12.679 -7.879 1.00 0.00 C ATOM 108 CG LYS A 11 -3.408 13.233 -8.764 1.00 0.00 C ATOM 109 CD LYS A 11 -3.049 13.125 -10.237 1.00 0.00 C ATOM 110 CE LYS A 11 -4.152 13.685 -11.122 1.00 0.00 C ATOM 111 NZ LYS A 11 -3.886 13.432 -12.565 1.00 0.00 N ATOM 0 H LYS A 11 -0.430 13.258 -9.384 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.729 14.662 -7.279 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.825 11.845 -8.391 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.749 12.280 -6.967 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.335 12.691 -8.574 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.591 14.277 -8.509 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.120 13.663 -10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.870 12.081 -10.493 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.105 13.235 -10.844 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.245 14.758 -10.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.660 13.829 -13.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.989 13.883 -12.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.823 12.407 -12.732 1.00 0.00 H new ATOM 125 N PRO A 12 -1.024 13.577 -5.082 1.00 0.00 N ATOM 126 CA PRO A 12 -0.415 13.203 -3.803 1.00 0.00 C ATOM 127 C PRO A 12 -0.494 11.703 -3.539 1.00 0.00 C ATOM 128 O PRO A 12 0.432 11.111 -2.986 1.00 0.00 O ATOM 129 CB PRO A 12 -1.249 13.972 -2.775 1.00 0.00 C ATOM 130 CG PRO A 12 -2.568 14.180 -3.436 1.00 0.00 C ATOM 131 CD PRO A 12 -2.276 14.333 -4.903 1.00 0.00 C ATOM 0 HA PRO A 12 0.648 13.440 -3.773 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.355 13.407 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.781 14.922 -2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.232 13.335 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.066 15.066 -3.043 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.081 13.929 -5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.157 15.380 -5.182 1.00 0.00 H new ATOM 139 N TYR A 13 -1.606 11.095 -3.937 1.00 0.00 N ATOM 140 CA TYR A 13 -1.807 9.665 -3.742 1.00 0.00 C ATOM 141 C TYR A 13 -1.277 8.872 -4.933 1.00 0.00 C ATOM 142 O TYR A 13 -1.422 9.287 -6.082 1.00 0.00 O ATOM 143 CB TYR A 13 -3.291 9.361 -3.532 1.00 0.00 C ATOM 144 CG TYR A 13 -3.955 10.259 -2.513 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.660 10.147 -1.161 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.878 11.222 -2.905 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.265 10.966 -0.227 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.487 12.046 -1.978 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.178 11.914 -0.640 1.00 0.00 C ATOM 150 OH TYR A 13 -5.781 12.732 0.287 1.00 0.00 O ATOM 0 H TYR A 13 -2.382 11.571 -4.397 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.252 9.364 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.812 9.459 -4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.399 8.324 -3.215 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.945 9.407 -0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.123 11.328 -3.951 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.024 10.864 0.821 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.201 12.790 -2.299 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.396 13.344 -0.168 1.00 0.00 H new ATOM 160 N GLY A 14 -0.663 7.728 -4.649 1.00 0.00 N ATOM 161 CA GLY A 14 -0.122 6.894 -5.706 1.00 0.00 C ATOM 162 C GLY A 14 -0.065 5.430 -5.318 1.00 0.00 C ATOM 163 O GLY A 14 0.525 5.073 -4.297 1.00 0.00 O ATOM 0 H GLY A 14 -0.530 7.364 -3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.733 7.006 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.881 7.239 -5.959 1.00 0.00 H new ATOM 167 N CYS A 15 -0.680 4.579 -6.132 1.00 0.00 N ATOM 168 CA CYS A 15 -0.699 3.145 -5.868 1.00 0.00 C ATOM 169 C CYS A 15 0.717 2.580 -5.832 1.00 0.00 C ATOM 170 O CYS A 15 1.610 3.069 -6.524 1.00 0.00 O ATOM 171 CB CYS A 15 -1.522 2.421 -6.935 1.00 0.00 C ATOM 172 SG CYS A 15 -2.037 0.739 -6.461 1.00 0.00 S ATOM 0 H CYS A 15 -1.172 4.858 -6.981 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.159 2.986 -4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.410 3.013 -7.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.938 2.365 -7.854 1.00 0.00 H new ATOM 177 N SER A 16 0.915 1.547 -5.019 1.00 0.00 N ATOM 178 CA SER A 16 2.224 0.916 -4.890 1.00 0.00 C ATOM 179 C SER A 16 2.427 -0.142 -5.970 1.00 0.00 C ATOM 180 O SER A 16 3.364 -0.062 -6.763 1.00 0.00 O ATOM 181 CB SER A 16 2.373 0.283 -3.505 1.00 0.00 C ATOM 182 OG SER A 16 2.719 1.255 -2.534 1.00 0.00 O ATOM 0 H SER A 16 0.186 1.129 -4.440 1.00 0.00 H new ATOM 0 HA SER A 16 2.985 1.686 -5.014 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.439 -0.202 -3.221 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.138 -0.492 -3.537 1.00 0.00 H new ATOM 0 HG SER A 16 2.806 0.825 -1.658 1.00 0.00 H new ATOM 188 N GLN A 17 1.541 -1.132 -5.993 1.00 0.00 N ATOM 189 CA GLN A 17 1.623 -2.207 -6.975 1.00 0.00 C ATOM 190 C GLN A 17 1.902 -1.652 -8.367 1.00 0.00 C ATOM 191 O GLN A 17 2.722 -2.193 -9.110 1.00 0.00 O ATOM 192 CB GLN A 17 0.324 -3.016 -6.986 1.00 0.00 C ATOM 193 CG GLN A 17 0.204 -3.990 -5.825 1.00 0.00 C ATOM 194 CD GLN A 17 1.253 -5.084 -5.871 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.444 -5.735 -6.898 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.939 -5.293 -4.753 1.00 0.00 N ATOM 0 H GLN A 17 0.759 -1.212 -5.344 1.00 0.00 H new ATOM 0 HA GLN A 17 2.448 -2.861 -6.693 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.522 -2.329 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.259 -3.570 -7.922 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.295 -3.444 -4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.788 -4.442 -5.836 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.748 -4.730 -3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.657 -6.017 -4.723 1.00 0.00 H new ATOM 205 N CYS A 18 1.215 -0.570 -8.716 1.00 0.00 N ATOM 206 CA CYS A 18 1.388 0.059 -10.020 1.00 0.00 C ATOM 207 C CYS A 18 1.699 1.546 -9.870 1.00 0.00 C ATOM 208 O CYS A 18 1.761 2.068 -8.758 1.00 0.00 O ATOM 209 CB CYS A 18 0.130 -0.127 -10.870 1.00 0.00 C ATOM 210 SG CYS A 18 -1.387 0.536 -10.109 1.00 0.00 S ATOM 0 H CYS A 18 0.533 -0.110 -8.114 1.00 0.00 H new ATOM 0 HA CYS A 18 2.230 -0.422 -10.519 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.281 0.358 -11.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.009 -1.190 -11.066 1.00 0.00 H new ATOM 215 N ALA A 19 1.893 2.221 -10.998 1.00 0.00 N ATOM 216 CA ALA A 19 2.194 3.647 -10.993 1.00 0.00 C ATOM 217 C ALA A 19 0.960 4.470 -11.344 1.00 0.00 C ATOM 218 O ALA A 19 1.045 5.454 -12.080 1.00 0.00 O ATOM 219 CB ALA A 19 3.326 3.950 -11.963 1.00 0.00 C ATOM 0 H ALA A 19 1.847 1.803 -11.927 1.00 0.00 H new ATOM 0 HA ALA A 19 2.508 3.923 -9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.541 5.019 -11.949 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.217 3.397 -11.666 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.032 3.652 -12.969 1.00 0.00 H new ATOM 225 N LYS A 20 -0.188 4.062 -10.814 1.00 0.00 N ATOM 226 CA LYS A 20 -1.441 4.762 -11.069 1.00 0.00 C ATOM 227 C LYS A 20 -1.826 5.641 -9.884 1.00 0.00 C ATOM 228 O LYS A 20 -2.116 5.142 -8.796 1.00 0.00 O ATOM 229 CB LYS A 20 -2.560 3.758 -11.358 1.00 0.00 C ATOM 230 CG LYS A 20 -2.527 3.200 -12.770 1.00 0.00 C ATOM 231 CD LYS A 20 -3.910 2.772 -13.233 1.00 0.00 C ATOM 232 CE LYS A 20 -4.010 2.760 -14.751 1.00 0.00 C ATOM 233 NZ LYS A 20 -4.353 4.103 -15.295 1.00 0.00 N ATOM 0 H LYS A 20 -0.276 3.249 -10.204 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.300 5.401 -11.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.489 2.933 -10.649 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.522 4.241 -11.190 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.131 3.954 -13.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.849 2.347 -12.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.134 1.778 -12.845 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.658 3.450 -12.823 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.062 2.428 -15.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.767 2.039 -15.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.412 4.053 -16.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.270 4.409 -14.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.618 4.786 -15.023 1.00 0.00 H new ATOM 247 N THR A 21 -1.827 6.953 -10.100 1.00 0.00 N ATOM 248 CA THR A 21 -2.176 7.901 -9.050 1.00 0.00 C ATOM 249 C THR A 21 -3.650 8.282 -9.121 1.00 0.00 C ATOM 250 O THR A 21 -4.302 8.093 -10.148 1.00 0.00 O ATOM 251 CB THR A 21 -1.322 9.179 -9.141 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.617 9.880 -10.355 1.00 0.00 O ATOM 253 CG2 THR A 21 0.161 8.845 -9.090 1.00 0.00 C ATOM 0 H THR A 21 -1.590 7.383 -10.994 1.00 0.00 H new ATOM 0 HA THR A 21 -1.977 7.407 -8.099 1.00 0.00 H new ATOM 0 HB THR A 21 -1.564 9.812 -8.288 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.071 10.692 -10.405 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.743 9.764 -9.156 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.388 8.338 -8.152 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.416 8.193 -9.925 1.00 0.00 H new ATOM 261 N PHE A 22 -4.171 8.819 -8.023 1.00 0.00 N ATOM 262 CA PHE A 22 -5.570 9.226 -7.960 1.00 0.00 C ATOM 263 C PHE A 22 -5.721 10.535 -7.190 1.00 0.00 C ATOM 264 O PHE A 22 -5.277 10.650 -6.048 1.00 0.00 O ATOM 265 CB PHE A 22 -6.413 8.133 -7.301 1.00 0.00 C ATOM 266 CG PHE A 22 -6.412 6.836 -8.060 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.329 5.975 -7.984 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.494 6.479 -8.848 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.326 4.782 -8.682 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.496 5.287 -9.547 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.411 4.437 -9.463 1.00 0.00 C ATOM 0 H PHE A 22 -3.645 8.983 -7.164 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.923 9.381 -8.979 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.039 7.955 -6.293 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.439 8.486 -7.203 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.478 6.239 -7.373 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.346 7.140 -8.917 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.475 4.120 -8.616 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.345 5.020 -10.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.411 3.504 -10.007 1.00 0.00 H new ATOM 281 N SER A 23 -6.351 11.519 -7.824 1.00 0.00 N ATOM 282 CA SER A 23 -6.558 12.821 -7.201 1.00 0.00 C ATOM 283 C SER A 23 -7.200 12.669 -5.826 1.00 0.00 C ATOM 284 O SER A 23 -6.783 13.308 -4.859 1.00 0.00 O ATOM 285 CB SER A 23 -7.435 13.702 -8.092 1.00 0.00 C ATOM 286 OG SER A 23 -8.658 13.057 -8.403 1.00 0.00 O ATOM 0 H SER A 23 -6.727 11.439 -8.769 1.00 0.00 H new ATOM 0 HA SER A 23 -5.585 13.296 -7.077 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.637 14.647 -7.588 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.901 13.939 -9.012 1.00 0.00 H new ATOM 0 HG SER A 23 -9.201 13.642 -8.972 1.00 0.00 H new ATOM 292 N LEU A 24 -8.217 11.819 -5.746 1.00 0.00 N ATOM 293 CA LEU A 24 -8.919 11.581 -4.489 1.00 0.00 C ATOM 294 C LEU A 24 -8.502 10.249 -3.876 1.00 0.00 C ATOM 295 O LEU A 24 -8.349 9.250 -4.579 1.00 0.00 O ATOM 296 CB LEU A 24 -10.432 11.601 -4.715 1.00 0.00 C ATOM 297 CG LEU A 24 -11.000 12.873 -5.344 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.276 12.565 -6.112 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.259 13.926 -4.277 1.00 0.00 C ATOM 0 H LEU A 24 -8.575 11.283 -6.537 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.651 12.378 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.695 10.756 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.925 11.443 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.265 13.268 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.666 13.483 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.060 11.846 -6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.018 12.145 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.663 14.825 -4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.975 13.540 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.325 14.169 -3.771 1.00 0.00 H new ATOM 311 N LYS A 25 -8.321 10.240 -2.559 1.00 0.00 N ATOM 312 CA LYS A 25 -7.925 9.030 -1.849 1.00 0.00 C ATOM 313 C LYS A 25 -9.026 7.976 -1.914 1.00 0.00 C ATOM 314 O LYS A 25 -8.752 6.786 -2.069 1.00 0.00 O ATOM 315 CB LYS A 25 -7.600 9.354 -0.389 1.00 0.00 C ATOM 316 CG LYS A 25 -6.604 8.395 0.239 1.00 0.00 C ATOM 317 CD LYS A 25 -6.187 8.854 1.626 1.00 0.00 C ATOM 318 CE LYS A 25 -5.572 7.717 2.429 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.811 8.218 3.607 1.00 0.00 N ATOM 0 H LYS A 25 -8.443 11.058 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.034 8.630 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.203 10.367 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.522 9.339 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.045 7.400 0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.724 8.314 -0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.469 9.670 1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.054 9.247 2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.360 7.043 2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.908 7.137 1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.408 7.413 4.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.043 8.841 3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.450 8.750 4.232 1.00 0.00 H new ATOM 333 N SER A 26 -10.273 8.421 -1.795 1.00 0.00 N ATOM 334 CA SER A 26 -11.415 7.516 -1.837 1.00 0.00 C ATOM 335 C SER A 26 -11.376 6.650 -3.093 1.00 0.00 C ATOM 336 O SER A 26 -11.941 5.558 -3.124 1.00 0.00 O ATOM 337 CB SER A 26 -12.723 8.309 -1.791 1.00 0.00 C ATOM 338 OG SER A 26 -12.881 9.100 -2.956 1.00 0.00 O ATOM 0 H SER A 26 -10.518 9.403 -1.669 1.00 0.00 H new ATOM 0 HA SER A 26 -11.363 6.864 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.565 7.623 -1.697 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.733 8.949 -0.909 1.00 0.00 H new ATOM 0 HG SER A 26 -13.725 9.595 -2.903 1.00 0.00 H new ATOM 344 N GLN A 27 -10.704 7.148 -4.126 1.00 0.00 N ATOM 345 CA GLN A 27 -10.591 6.421 -5.385 1.00 0.00 C ATOM 346 C GLN A 27 -9.483 5.376 -5.313 1.00 0.00 C ATOM 347 O GLN A 27 -9.698 4.205 -5.627 1.00 0.00 O ATOM 348 CB GLN A 27 -10.320 7.391 -6.536 1.00 0.00 C ATOM 349 CG GLN A 27 -11.505 8.281 -6.874 1.00 0.00 C ATOM 350 CD GLN A 27 -12.646 7.516 -7.514 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.432 6.504 -8.184 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.868 7.995 -7.311 1.00 0.00 N ATOM 0 H GLN A 27 -10.230 8.051 -4.116 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.536 5.909 -5.566 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.467 8.019 -6.278 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.040 6.821 -7.422 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.862 8.765 -5.965 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.179 9.072 -7.549 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.999 8.836 -6.749 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.675 7.522 -7.717 1.00 0.00 H new ATOM 361 N LEU A 28 -8.297 5.807 -4.897 1.00 0.00 N ATOM 362 CA LEU A 28 -7.153 4.909 -4.784 1.00 0.00 C ATOM 363 C LEU A 28 -7.485 3.714 -3.896 1.00 0.00 C ATOM 364 O LEU A 28 -7.183 2.570 -4.238 1.00 0.00 O ATOM 365 CB LEU A 28 -5.945 5.658 -4.219 1.00 0.00 C ATOM 366 CG LEU A 28 -4.704 4.812 -3.932 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.964 4.495 -5.222 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.787 5.526 -2.950 1.00 0.00 C ATOM 0 H LEU A 28 -8.103 6.773 -4.632 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.911 4.542 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.669 6.444 -4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.247 6.149 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.024 3.873 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.084 3.892 -4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.622 3.941 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.655 5.424 -5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.909 4.909 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.474 6.481 -3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.320 5.700 -2.015 1.00 0.00 H new ATOM 380 N ILE A 29 -8.110 3.987 -2.755 1.00 0.00 N ATOM 381 CA ILE A 29 -8.486 2.934 -1.820 1.00 0.00 C ATOM 382 C ILE A 29 -9.272 1.831 -2.521 1.00 0.00 C ATOM 383 O ILE A 29 -8.956 0.649 -2.389 1.00 0.00 O ATOM 384 CB ILE A 29 -9.328 3.489 -0.656 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.548 4.569 0.097 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.734 2.366 0.287 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.411 5.411 1.010 1.00 0.00 C ATOM 0 H ILE A 29 -8.366 4.928 -2.456 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.560 2.520 -1.422 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.233 3.939 -1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.764 4.095 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.054 5.219 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.328 2.774 1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.324 1.629 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.841 1.889 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.792 6.155 1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.179 5.914 0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.884 4.772 1.755 1.00 0.00 H new ATOM 399 N VAL A 30 -10.298 2.227 -3.268 1.00 0.00 N ATOM 400 CA VAL A 30 -11.129 1.272 -3.993 1.00 0.00 C ATOM 401 C VAL A 30 -10.336 0.582 -5.097 1.00 0.00 C ATOM 402 O VAL A 30 -10.469 -0.624 -5.311 1.00 0.00 O ATOM 403 CB VAL A 30 -12.361 1.958 -4.612 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.199 0.952 -5.386 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.191 2.638 -3.533 1.00 0.00 C ATOM 0 H VAL A 30 -10.574 3.202 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.462 0.528 -3.270 1.00 0.00 H new ATOM 0 HB VAL A 30 -12.018 2.722 -5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.065 1.455 -5.816 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.599 0.516 -6.184 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.535 0.163 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.057 3.118 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.526 1.895 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.585 3.389 -3.027 1.00 0.00 H new ATOM 415 N HIS A 31 -9.511 1.354 -5.797 1.00 0.00 N ATOM 416 CA HIS A 31 -8.695 0.816 -6.879 1.00 0.00 C ATOM 417 C HIS A 31 -7.784 -0.298 -6.372 1.00 0.00 C ATOM 418 O HIS A 31 -7.818 -1.419 -6.879 1.00 0.00 O ATOM 419 CB HIS A 31 -7.857 1.926 -7.514 1.00 0.00 C ATOM 420 CG HIS A 31 -6.639 1.424 -8.228 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.620 1.141 -9.577 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.393 1.156 -7.771 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.416 0.719 -9.919 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.653 0.720 -8.842 1.00 0.00 N ATOM 0 H HIS A 31 -9.390 2.354 -5.634 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.364 0.399 -7.632 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.478 2.481 -8.218 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.550 2.627 -6.738 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.412 1.242 -10.212 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.046 1.265 -6.754 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.108 0.423 -10.911 1.00 0.00 H new ATOM 432 N GLN A 32 -6.971 0.020 -5.370 1.00 0.00 N ATOM 433 CA GLN A 32 -6.051 -0.955 -4.796 1.00 0.00 C ATOM 434 C GLN A 32 -6.699 -2.333 -4.712 1.00 0.00 C ATOM 435 O GLN A 32 -6.088 -3.340 -5.070 1.00 0.00 O ATOM 436 CB GLN A 32 -5.600 -0.504 -3.405 1.00 0.00 C ATOM 437 CG GLN A 32 -4.625 0.661 -3.429 1.00 0.00 C ATOM 438 CD GLN A 32 -4.039 0.960 -2.063 1.00 0.00 C ATOM 439 OE1 GLN A 32 -2.946 0.500 -1.730 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.763 1.735 -1.264 1.00 0.00 N ATOM 0 H GLN A 32 -6.930 0.944 -4.939 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.181 -1.023 -5.448 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.477 -0.221 -2.822 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.134 -1.346 -2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.817 0.439 -4.126 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.135 1.549 -3.804 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.663 2.094 -1.581 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.419 1.971 -0.333 1.00 0.00 H new ATOM 449 N ARG A 33 -7.939 -2.369 -4.236 1.00 0.00 N ATOM 450 CA ARG A 33 -8.670 -3.624 -4.104 1.00 0.00 C ATOM 451 C ARG A 33 -8.692 -4.383 -5.427 1.00 0.00 C ATOM 452 O ARG A 33 -8.511 -5.600 -5.460 1.00 0.00 O ATOM 453 CB ARG A 33 -10.101 -3.358 -3.632 1.00 0.00 C ATOM 454 CG ARG A 33 -10.208 -3.073 -2.143 1.00 0.00 C ATOM 455 CD ARG A 33 -11.653 -3.114 -1.671 1.00 0.00 C ATOM 456 NE ARG A 33 -12.131 -4.482 -1.489 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.215 -4.795 -0.788 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.930 -3.842 -0.206 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.586 -6.063 -0.668 1.00 0.00 N ATOM 0 H ARG A 33 -8.459 -1.544 -3.935 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.158 -4.237 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.506 -2.511 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.721 -4.222 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.622 -3.806 -1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.781 -2.094 -1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.743 -2.571 -0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.286 -2.602 -2.396 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.603 -5.239 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.648 -2.866 -0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.762 -4.085 0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.039 -6.799 -1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.419 -6.302 -0.129 1.00 0.00 H new ATOM 473 N SER A 34 -8.915 -3.655 -6.517 1.00 0.00 N ATOM 474 CA SER A 34 -8.965 -4.260 -7.843 1.00 0.00 C ATOM 475 C SER A 34 -7.852 -5.289 -8.013 1.00 0.00 C ATOM 476 O SER A 34 -8.077 -6.385 -8.528 1.00 0.00 O ATOM 477 CB SER A 34 -8.848 -3.182 -8.923 1.00 0.00 C ATOM 478 OG SER A 34 -9.930 -2.269 -8.851 1.00 0.00 O ATOM 0 H SER A 34 -9.064 -2.646 -6.508 1.00 0.00 H new ATOM 0 HA SER A 34 -9.924 -4.767 -7.948 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.907 -2.645 -8.805 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.827 -3.650 -9.907 1.00 0.00 H new ATOM 0 HG SER A 34 -9.831 -1.589 -9.550 1.00 0.00 H new ATOM 484 N HIS A 35 -6.649 -4.928 -7.577 1.00 0.00 N ATOM 485 CA HIS A 35 -5.499 -5.819 -7.680 1.00 0.00 C ATOM 486 C HIS A 35 -5.847 -7.216 -7.173 1.00 0.00 C ATOM 487 O HIS A 35 -5.704 -8.204 -7.893 1.00 0.00 O ATOM 488 CB HIS A 35 -4.318 -5.256 -6.889 1.00 0.00 C ATOM 489 CG HIS A 35 -3.645 -4.099 -7.560 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.549 -4.240 -8.384 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.920 -2.774 -7.525 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.178 -3.052 -8.827 1.00 0.00 C ATOM 493 NE2 HIS A 35 -2.994 -2.145 -8.321 1.00 0.00 N ATOM 0 H HIS A 35 -6.446 -4.025 -7.149 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.220 -5.892 -8.731 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.667 -4.942 -5.905 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.587 -6.049 -6.730 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.095 -5.124 -8.616 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.719 -2.300 -6.974 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.348 -2.856 -9.490 1.00 0.00 H new ATOM 501 N THR A 36 -6.305 -7.290 -5.927 1.00 0.00 N ATOM 502 CA THR A 36 -6.671 -8.565 -5.322 1.00 0.00 C ATOM 503 C THR A 36 -8.153 -8.863 -5.524 1.00 0.00 C ATOM 504 O THR A 36 -9.010 -8.036 -5.216 1.00 0.00 O ATOM 505 CB THR A 36 -6.356 -8.583 -3.815 1.00 0.00 C ATOM 506 OG1 THR A 36 -6.489 -9.914 -3.302 1.00 0.00 O ATOM 507 CG2 THR A 36 -7.284 -7.647 -3.056 1.00 0.00 C ATOM 0 H THR A 36 -6.431 -6.482 -5.317 1.00 0.00 H new ATOM 0 HA THR A 36 -6.077 -9.333 -5.818 1.00 0.00 H new ATOM 0 HB THR A 36 -5.330 -8.242 -3.677 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.285 -9.917 -2.343 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.042 -7.677 -1.994 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.159 -6.630 -3.428 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.317 -7.962 -3.202 1.00 0.00 H new ATOM 515 N GLY A 37 -8.448 -10.052 -6.041 1.00 0.00 N ATOM 516 CA GLY A 37 -9.827 -10.438 -6.274 1.00 0.00 C ATOM 517 C GLY A 37 -10.318 -11.466 -5.273 1.00 0.00 C ATOM 518 O GLY A 37 -10.274 -11.236 -4.064 1.00 0.00 O ATOM 0 H GLY A 37 -7.756 -10.755 -6.303 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.462 -9.554 -6.223 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.923 -10.842 -7.282 1.00 0.00 H new ATOM 522 N VAL A 38 -10.789 -12.602 -5.777 1.00 0.00 N ATOM 523 CA VAL A 38 -11.291 -13.668 -4.919 1.00 0.00 C ATOM 524 C VAL A 38 -10.715 -15.020 -5.327 1.00 0.00 C ATOM 525 O VAL A 38 -10.369 -15.842 -4.478 1.00 0.00 O ATOM 526 CB VAL A 38 -12.829 -13.745 -4.960 1.00 0.00 C ATOM 527 CG1 VAL A 38 -13.327 -14.934 -4.153 1.00 0.00 C ATOM 528 CG2 VAL A 38 -13.440 -12.449 -4.447 1.00 0.00 C ATOM 0 H VAL A 38 -10.833 -12.808 -6.775 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.973 -13.432 -3.903 1.00 0.00 H new ATOM 0 HB VAL A 38 -13.141 -13.884 -5.995 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -14.416 -14.971 -4.194 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -12.916 -15.854 -4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -13.006 -14.830 -3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -14.527 -12.520 -4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -13.121 -12.278 -3.419 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -13.110 -11.619 -5.072 1.00 0.00 H new ATOM 538 N LYS A 39 -10.615 -15.243 -6.633 1.00 0.00 N ATOM 539 CA LYS A 39 -10.079 -16.495 -7.156 1.00 0.00 C ATOM 540 C LYS A 39 -8.696 -16.777 -6.580 1.00 0.00 C ATOM 541 O LYS A 39 -7.890 -15.872 -6.362 1.00 0.00 O ATOM 542 CB LYS A 39 -10.006 -16.442 -8.684 1.00 0.00 C ATOM 543 CG LYS A 39 -9.373 -15.169 -9.219 1.00 0.00 C ATOM 544 CD LYS A 39 -9.210 -15.220 -10.729 1.00 0.00 C ATOM 545 CE LYS A 39 -8.919 -13.842 -11.305 1.00 0.00 C ATOM 546 NZ LYS A 39 -7.655 -13.270 -10.762 1.00 0.00 N ATOM 0 H LYS A 39 -10.898 -14.574 -7.349 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.749 -17.302 -6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.436 -17.299 -9.042 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -11.013 -16.536 -9.091 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.990 -14.313 -8.947 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.399 -15.021 -8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.399 -15.902 -10.986 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.118 -15.620 -11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.850 -13.909 -12.391 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.748 -13.171 -11.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.875 -12.452 -10.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.160 -13.992 -10.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.046 -12.966 -11.548 1.00 0.00 H new ATOM 560 N PRO A 40 -8.410 -18.063 -6.327 1.00 0.00 N ATOM 561 CA PRO A 40 -7.123 -18.495 -5.774 1.00 0.00 C ATOM 562 C PRO A 40 -5.981 -18.336 -6.772 1.00 0.00 C ATOM 563 O PRO A 40 -4.814 -18.270 -6.388 1.00 0.00 O ATOM 564 CB PRO A 40 -7.352 -19.974 -5.455 1.00 0.00 C ATOM 565 CG PRO A 40 -8.438 -20.398 -6.382 1.00 0.00 C ATOM 566 CD PRO A 40 -9.323 -19.195 -6.562 1.00 0.00 C ATOM 0 HA PRO A 40 -6.830 -17.899 -4.910 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.446 -20.558 -5.614 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.643 -20.114 -4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.029 -20.728 -7.337 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.999 -21.236 -5.969 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.757 -19.161 -7.561 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.152 -19.196 -5.854 1.00 0.00 H new ATOM 574 N SER A 41 -6.326 -18.275 -8.054 1.00 0.00 N ATOM 575 CA SER A 41 -5.329 -18.127 -9.108 1.00 0.00 C ATOM 576 C SER A 41 -5.445 -16.761 -9.778 1.00 0.00 C ATOM 577 O SER A 41 -6.307 -15.956 -9.427 1.00 0.00 O ATOM 578 CB SER A 41 -5.490 -19.234 -10.151 1.00 0.00 C ATOM 579 OG SER A 41 -4.389 -19.260 -11.042 1.00 0.00 O ATOM 0 H SER A 41 -7.288 -18.326 -8.388 1.00 0.00 H new ATOM 0 HA SER A 41 -4.342 -18.207 -8.653 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.580 -20.198 -9.651 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.412 -19.078 -10.712 1.00 0.00 H new ATOM 0 HG SER A 41 -4.516 -19.977 -11.698 1.00 0.00 H new ATOM 585 N GLY A 42 -4.570 -16.507 -10.746 1.00 0.00 N ATOM 586 CA GLY A 42 -4.590 -15.238 -11.451 1.00 0.00 C ATOM 587 C GLY A 42 -3.208 -14.631 -11.590 1.00 0.00 C ATOM 588 O GLY A 42 -2.217 -15.169 -11.095 1.00 0.00 O ATOM 0 H GLY A 42 -3.847 -17.157 -11.055 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.021 -15.383 -12.442 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.238 -14.541 -10.920 1.00 0.00 H new ATOM 592 N PRO A 43 -3.129 -13.484 -12.281 1.00 0.00 N ATOM 593 CA PRO A 43 -1.863 -12.778 -12.502 1.00 0.00 C ATOM 594 C PRO A 43 -1.313 -12.160 -11.221 1.00 0.00 C ATOM 595 O PRO A 43 -0.171 -11.702 -11.182 1.00 0.00 O ATOM 596 CB PRO A 43 -2.237 -11.685 -13.506 1.00 0.00 C ATOM 597 CG PRO A 43 -3.693 -11.454 -13.291 1.00 0.00 C ATOM 598 CD PRO A 43 -4.270 -12.787 -12.899 1.00 0.00 C ATOM 0 HA PRO A 43 -1.078 -13.448 -12.854 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.662 -10.775 -13.333 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.033 -12.001 -14.529 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.859 -10.712 -12.510 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.166 -11.075 -14.197 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.099 -12.676 -12.200 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.652 -13.330 -13.764 1.00 0.00 H new ATOM 606 N SER A 44 -2.133 -12.150 -10.175 1.00 0.00 N ATOM 607 CA SER A 44 -1.729 -11.584 -8.893 1.00 0.00 C ATOM 608 C SER A 44 -1.753 -12.647 -7.798 1.00 0.00 C ATOM 609 O SER A 44 -2.220 -12.399 -6.686 1.00 0.00 O ATOM 610 CB SER A 44 -2.649 -10.423 -8.511 1.00 0.00 C ATOM 611 OG SER A 44 -2.148 -9.724 -7.385 1.00 0.00 O ATOM 0 H SER A 44 -3.081 -12.527 -10.190 1.00 0.00 H new ATOM 0 HA SER A 44 -0.709 -11.213 -8.994 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.746 -9.739 -9.354 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.647 -10.803 -8.293 1.00 0.00 H new ATOM 0 HG SER A 44 -1.977 -10.357 -6.657 1.00 0.00 H new ATOM 617 N SER A 45 -1.247 -13.833 -8.122 1.00 0.00 N ATOM 618 CA SER A 45 -1.213 -14.936 -7.169 1.00 0.00 C ATOM 619 C SER A 45 0.138 -15.644 -7.206 1.00 0.00 C ATOM 620 O SER A 45 0.802 -15.686 -8.240 1.00 0.00 O ATOM 621 CB SER A 45 -2.333 -15.933 -7.470 1.00 0.00 C ATOM 622 OG SER A 45 -3.588 -15.436 -7.037 1.00 0.00 O ATOM 0 H SER A 45 -0.855 -14.054 -9.037 1.00 0.00 H new ATOM 0 HA SER A 45 -1.361 -14.526 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.368 -16.134 -8.541 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.123 -16.881 -6.975 1.00 0.00 H new ATOM 0 HG SER A 45 -4.163 -16.185 -6.774 1.00 0.00 H new ATOM 628 N GLY A 46 0.538 -16.202 -6.067 1.00 0.00 N ATOM 629 CA GLY A 46 1.807 -16.901 -5.989 1.00 0.00 C ATOM 630 C GLY A 46 2.984 -15.955 -5.861 1.00 0.00 C ATOM 631 O GLY A 46 3.772 -15.848 -6.800 1.00 0.00 O ATOM 0 H GLY A 46 0.006 -16.182 -5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.794 -17.577 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.935 -17.516 -6.880 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.846 -0.109 -8.391 1.00 0.00 ZN