USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 8 SER OG : rot 18:sc= 0.0642 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 179:sc= -0.605 (180deg=-0.575) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 25:sc= 0.0509 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 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 20 LYS NZ :NH3+ -157:sc= -0.0985 (180deg=-0.495) USER MOD Single : A 23 HIS : no HD1:sc= -0.832 K(o=-0.83,f=-1.9!) USER MOD Single : A 25 HIS : no HD1:sc= -0.421 K(o=-0.42,f=-1.3) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 27 HIS : no HD1:sc= -0.021 X(o=-0.021,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.409 K(o=-0.41,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0841 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.390 -24.608 -4.239 1.00 0.00 N ATOM 2 CA GLY A 1 8.553 -23.460 -4.537 1.00 0.00 C ATOM 3 C GLY A 1 7.418 -23.297 -3.545 1.00 0.00 C ATOM 4 O GLY A 1 6.500 -24.117 -3.501 1.00 0.00 O ATOM 0 H1 GLY A 1 10.150 -24.676 -4.945 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.806 -24.498 -3.292 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.814 -25.474 -4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.165 -22.558 -4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.142 -23.565 -5.541 1.00 0.00 H new ATOM 8 N SER A 2 7.481 -22.237 -2.746 1.00 0.00 N ATOM 9 CA SER A 2 6.453 -21.972 -1.746 1.00 0.00 C ATOM 10 C SER A 2 6.034 -20.505 -1.774 1.00 0.00 C ATOM 11 O SER A 2 6.876 -19.607 -1.785 1.00 0.00 O ATOM 12 CB SER A 2 6.961 -22.343 -0.352 1.00 0.00 C ATOM 13 OG SER A 2 8.181 -21.684 -0.061 1.00 0.00 O ATOM 0 H SER A 2 8.233 -21.548 -2.771 1.00 0.00 H new ATOM 0 HA SER A 2 5.583 -22.585 -1.983 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.213 -22.075 0.394 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.103 -23.422 -0.289 1.00 0.00 H new ATOM 0 HG SER A 2 8.242 -20.861 -0.589 1.00 0.00 H new ATOM 19 N SER A 3 4.725 -20.270 -1.785 1.00 0.00 N ATOM 20 CA SER A 3 4.193 -18.913 -1.815 1.00 0.00 C ATOM 21 C SER A 3 4.348 -18.238 -0.456 1.00 0.00 C ATOM 22 O SER A 3 4.187 -18.872 0.587 1.00 0.00 O ATOM 23 CB SER A 3 2.718 -18.930 -2.224 1.00 0.00 C ATOM 24 OG SER A 3 2.327 -17.685 -2.775 1.00 0.00 O ATOM 0 H SER A 3 4.014 -21.002 -1.774 1.00 0.00 H new ATOM 0 HA SER A 3 4.760 -18.343 -2.551 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.549 -19.723 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.099 -19.157 -1.356 1.00 0.00 H new ATOM 0 HG SER A 3 1.381 -17.722 -3.030 1.00 0.00 H new ATOM 30 N GLY A 4 4.661 -16.946 -0.475 1.00 0.00 N ATOM 31 CA GLY A 4 4.833 -16.206 0.761 1.00 0.00 C ATOM 32 C GLY A 4 3.557 -15.522 1.209 1.00 0.00 C ATOM 33 O GLY A 4 3.577 -14.359 1.614 1.00 0.00 O ATOM 0 H GLY A 4 4.799 -16.399 -1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.172 -16.885 1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.615 -15.458 0.628 1.00 0.00 H new ATOM 37 N SER A 5 2.443 -16.243 1.135 1.00 0.00 N ATOM 38 CA SER A 5 1.150 -15.697 1.531 1.00 0.00 C ATOM 39 C SER A 5 1.258 -14.957 2.861 1.00 0.00 C ATOM 40 O SER A 5 2.054 -15.323 3.725 1.00 0.00 O ATOM 41 CB SER A 5 0.111 -16.815 1.639 1.00 0.00 C ATOM 42 OG SER A 5 0.512 -17.793 2.583 1.00 0.00 O ATOM 0 H SER A 5 2.410 -17.207 0.804 1.00 0.00 H new ATOM 0 HA SER A 5 0.832 -14.989 0.765 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.851 -16.395 1.932 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.029 -17.282 0.664 1.00 0.00 H new ATOM 0 HG SER A 5 -0.169 -18.496 2.635 1.00 0.00 H new ATOM 48 N SER A 6 0.450 -13.912 3.017 1.00 0.00 N ATOM 49 CA SER A 6 0.456 -13.117 4.239 1.00 0.00 C ATOM 50 C SER A 6 -0.963 -12.907 4.758 1.00 0.00 C ATOM 51 O SER A 6 -1.223 -13.024 5.954 1.00 0.00 O ATOM 52 CB SER A 6 1.126 -11.765 3.990 1.00 0.00 C ATOM 53 OG SER A 6 2.534 -11.901 3.907 1.00 0.00 O ATOM 0 H SER A 6 -0.217 -13.597 2.312 1.00 0.00 H new ATOM 0 HA SER A 6 1.023 -13.661 4.994 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.744 -11.331 3.066 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.871 -11.076 4.795 1.00 0.00 H new ATOM 0 HG SER A 6 2.939 -11.023 3.746 1.00 0.00 H new ATOM 59 N GLY A 7 -1.879 -12.594 3.846 1.00 0.00 N ATOM 60 CA GLY A 7 -3.261 -12.372 4.228 1.00 0.00 C ATOM 61 C GLY A 7 -3.699 -10.937 4.012 1.00 0.00 C ATOM 62 O GLY A 7 -3.270 -10.287 3.059 1.00 0.00 O ATOM 0 H GLY A 7 -1.688 -12.490 2.849 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.905 -13.036 3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.391 -12.634 5.278 1.00 0.00 H new ATOM 66 N SER A 8 -4.557 -10.441 4.898 1.00 0.00 N ATOM 67 CA SER A 8 -5.057 -9.075 4.796 1.00 0.00 C ATOM 68 C SER A 8 -5.430 -8.740 3.355 1.00 0.00 C ATOM 69 O SER A 8 -5.151 -7.644 2.869 1.00 0.00 O ATOM 70 CB SER A 8 -4.009 -8.086 5.307 1.00 0.00 C ATOM 71 OG SER A 8 -2.765 -8.279 4.656 1.00 0.00 O ATOM 0 H SER A 8 -4.920 -10.965 5.694 1.00 0.00 H new ATOM 0 HA SER A 8 -5.952 -8.995 5.413 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.356 -7.066 5.141 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.883 -8.208 6.383 1.00 0.00 H new ATOM 0 HG SER A 8 -2.903 -8.793 3.833 1.00 0.00 H new ATOM 77 N GLY A 9 -6.063 -9.692 2.677 1.00 0.00 N ATOM 78 CA GLY A 9 -6.464 -9.479 1.299 1.00 0.00 C ATOM 79 C GLY A 9 -7.966 -9.335 1.147 1.00 0.00 C ATOM 80 O GLY A 9 -8.606 -10.132 0.462 1.00 0.00 O ATOM 0 H GLY A 9 -6.305 -10.607 3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.976 -8.583 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.119 -10.315 0.690 1.00 0.00 H new ATOM 84 N GLU A 10 -8.529 -8.316 1.790 1.00 0.00 N ATOM 85 CA GLU A 10 -9.965 -8.073 1.725 1.00 0.00 C ATOM 86 C GLU A 10 -10.256 -6.665 1.214 1.00 0.00 C ATOM 87 O GLU A 10 -11.136 -6.465 0.376 1.00 0.00 O ATOM 88 CB GLU A 10 -10.601 -8.269 3.103 1.00 0.00 C ATOM 89 CG GLU A 10 -10.917 -9.719 3.427 1.00 0.00 C ATOM 90 CD GLU A 10 -12.077 -9.861 4.394 1.00 0.00 C ATOM 91 OE1 GLU A 10 -13.052 -9.091 4.269 1.00 0.00 O ATOM 92 OE2 GLU A 10 -12.009 -10.743 5.275 1.00 0.00 O ATOM 0 H GLU A 10 -8.013 -7.647 2.361 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.398 -8.791 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.928 -7.874 3.864 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.520 -7.685 3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.150 -10.251 2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.033 -10.193 3.854 1.00 0.00 H new ATOM 99 N LYS A 11 -9.510 -5.691 1.724 1.00 0.00 N ATOM 100 CA LYS A 11 -9.685 -4.301 1.320 1.00 0.00 C ATOM 101 C LYS A 11 -9.212 -4.087 -0.114 1.00 0.00 C ATOM 102 O LYS A 11 -8.203 -4.641 -0.549 1.00 0.00 O ATOM 103 CB LYS A 11 -8.918 -3.373 2.265 1.00 0.00 C ATOM 104 CG LYS A 11 -9.652 -3.086 3.564 1.00 0.00 C ATOM 105 CD LYS A 11 -10.806 -2.121 3.350 1.00 0.00 C ATOM 106 CE LYS A 11 -11.594 -1.901 4.632 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.850 -1.049 5.601 1.00 0.00 N ATOM 0 H LYS A 11 -8.778 -5.839 2.419 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.748 -4.065 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.951 -3.821 2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.719 -2.431 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.029 -4.019 3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.956 -2.667 4.291 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.422 -1.167 2.990 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.468 -2.510 2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.549 -1.432 4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.816 -2.864 5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.420 -0.923 6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.950 -1.508 5.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.660 -0.121 5.172 1.00 0.00 H new ATOM 121 N PRO A 12 -9.957 -3.264 -0.867 1.00 0.00 N ATOM 122 CA PRO A 12 -9.631 -2.957 -2.263 1.00 0.00 C ATOM 123 C PRO A 12 -8.377 -2.099 -2.390 1.00 0.00 C ATOM 124 O PRO A 12 -7.585 -2.273 -3.317 1.00 0.00 O ATOM 125 CB PRO A 12 -10.859 -2.185 -2.752 1.00 0.00 C ATOM 126 CG PRO A 12 -11.447 -1.588 -1.520 1.00 0.00 C ATOM 127 CD PRO A 12 -11.173 -2.569 -0.414 1.00 0.00 C ATOM 0 HA PRO A 12 -9.419 -3.857 -2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.582 -1.415 -3.472 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.569 -2.845 -3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.997 -0.619 -1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.518 -1.423 -1.639 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.016 -2.065 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.004 -3.261 -0.276 1.00 0.00 H new ATOM 135 N TYR A 13 -8.202 -1.172 -1.455 1.00 0.00 N ATOM 136 CA TYR A 13 -7.045 -0.285 -1.464 1.00 0.00 C ATOM 137 C TYR A 13 -5.992 -0.754 -0.465 1.00 0.00 C ATOM 138 O TYR A 13 -6.091 -0.484 0.733 1.00 0.00 O ATOM 139 CB TYR A 13 -7.472 1.147 -1.139 1.00 0.00 C ATOM 140 CG TYR A 13 -8.565 1.673 -2.041 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.260 2.277 -3.255 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.902 1.568 -1.679 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.256 2.760 -4.082 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.904 2.047 -2.501 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.576 2.642 -3.701 1.00 0.00 C ATOM 146 OH TYR A 13 -11.571 3.121 -4.522 1.00 0.00 O ATOM 0 H TYR A 13 -8.847 -1.015 -0.681 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.608 -0.308 -2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.814 1.189 -0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.604 1.802 -1.214 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.227 2.370 -3.557 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.163 1.104 -0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.002 3.227 -5.022 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.939 1.956 -2.205 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.444 2.958 -4.107 1.00 0.00 H new ATOM 156 N LYS A 14 -4.982 -1.457 -0.966 1.00 0.00 N ATOM 157 CA LYS A 14 -3.908 -1.963 -0.120 1.00 0.00 C ATOM 158 C LYS A 14 -2.548 -1.497 -0.630 1.00 0.00 C ATOM 159 O LYS A 14 -2.217 -1.681 -1.802 1.00 0.00 O ATOM 160 CB LYS A 14 -3.948 -3.492 -0.069 1.00 0.00 C ATOM 161 CG LYS A 14 -2.963 -4.094 0.918 1.00 0.00 C ATOM 162 CD LYS A 14 -2.496 -5.469 0.472 1.00 0.00 C ATOM 163 CE LYS A 14 -1.719 -6.178 1.571 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.623 -6.877 2.526 1.00 0.00 N ATOM 0 H LYS A 14 -4.885 -1.689 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.055 -1.568 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.956 -3.812 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.739 -3.886 -1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.103 -3.433 1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.430 -4.168 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.358 -6.072 0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.868 -5.372 -0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.034 -6.899 1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.110 -5.453 2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.055 -7.362 3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.248 -6.183 2.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.198 -7.575 2.012 1.00 0.00 H new ATOM 178 N CYS A 15 -1.764 -0.893 0.256 1.00 0.00 N ATOM 179 CA CYS A 15 -0.439 -0.401 -0.104 1.00 0.00 C ATOM 180 C CYS A 15 0.569 -1.545 -0.160 1.00 0.00 C ATOM 181 O CYS A 15 0.931 -2.119 0.868 1.00 0.00 O ATOM 182 CB CYS A 15 0.026 0.654 0.901 1.00 0.00 C ATOM 183 SG CYS A 15 1.594 1.466 0.454 1.00 0.00 S ATOM 0 H CYS A 15 -2.023 -0.732 1.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.503 0.052 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.749 1.414 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.138 0.185 1.879 1.00 0.00 H new ATOM 188 N SER A 16 1.020 -1.871 -1.367 1.00 0.00 N ATOM 189 CA SER A 16 1.983 -2.948 -1.558 1.00 0.00 C ATOM 190 C SER A 16 3.378 -2.515 -1.116 1.00 0.00 C ATOM 191 O SER A 16 4.170 -3.328 -0.642 1.00 0.00 O ATOM 192 CB SER A 16 2.013 -3.380 -3.026 1.00 0.00 C ATOM 193 OG SER A 16 2.654 -4.635 -3.176 1.00 0.00 O ATOM 0 H SER A 16 0.733 -1.404 -2.227 1.00 0.00 H new ATOM 0 HA SER A 16 1.672 -3.793 -0.944 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.995 -3.440 -3.411 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.535 -2.629 -3.619 1.00 0.00 H new ATOM 0 HG SER A 16 2.659 -4.889 -4.123 1.00 0.00 H new ATOM 199 N GLU A 17 3.668 -1.227 -1.274 1.00 0.00 N ATOM 200 CA GLU A 17 4.967 -0.685 -0.891 1.00 0.00 C ATOM 201 C GLU A 17 5.346 -1.126 0.520 1.00 0.00 C ATOM 202 O GLU A 17 6.372 -1.774 0.726 1.00 0.00 O ATOM 203 CB GLU A 17 4.951 0.842 -0.974 1.00 0.00 C ATOM 204 CG GLU A 17 4.746 1.374 -2.383 1.00 0.00 C ATOM 205 CD GLU A 17 3.293 1.335 -2.815 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.466 2.024 -2.181 1.00 0.00 O ATOM 207 OE2 GLU A 17 2.983 0.615 -3.787 1.00 0.00 O ATOM 0 H GLU A 17 3.022 -0.540 -1.664 1.00 0.00 H new ATOM 0 HA GLU A 17 5.713 -1.071 -1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.157 1.224 -0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.892 1.228 -0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.110 2.400 -2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.344 0.787 -3.080 1.00 0.00 H new ATOM 214 N CYS A 18 4.510 -0.767 1.489 1.00 0.00 N ATOM 215 CA CYS A 18 4.756 -1.123 2.881 1.00 0.00 C ATOM 216 C CYS A 18 3.890 -2.308 3.301 1.00 0.00 C ATOM 217 O CYS A 18 4.326 -3.170 4.063 1.00 0.00 O ATOM 218 CB CYS A 18 4.478 0.074 3.792 1.00 0.00 C ATOM 219 SG CYS A 18 2.760 0.677 3.724 1.00 0.00 S ATOM 0 H CYS A 18 3.657 -0.230 1.335 1.00 0.00 H new ATOM 0 HA CYS A 18 5.803 -1.409 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.714 -0.202 4.820 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.149 0.889 3.519 1.00 0.00 H new ATOM 224 N GLY A 19 2.660 -2.342 2.798 1.00 0.00 N ATOM 225 CA GLY A 19 1.752 -3.424 3.131 1.00 0.00 C ATOM 226 C GLY A 19 0.635 -2.980 4.056 1.00 0.00 C ATOM 227 O GLY A 19 0.373 -3.617 5.076 1.00 0.00 O ATOM 0 H GLY A 19 2.276 -1.640 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.322 -3.828 2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.312 -4.231 3.603 1.00 0.00 H new ATOM 231 N LYS A 20 -0.024 -1.883 3.700 1.00 0.00 N ATOM 232 CA LYS A 20 -1.119 -1.353 4.504 1.00 0.00 C ATOM 233 C LYS A 20 -2.437 -1.419 3.740 1.00 0.00 C ATOM 234 O LYS A 20 -2.476 -1.847 2.587 1.00 0.00 O ATOM 235 CB LYS A 20 -0.825 0.093 4.912 1.00 0.00 C ATOM 236 CG LYS A 20 0.012 0.211 6.174 1.00 0.00 C ATOM 237 CD LYS A 20 0.024 1.634 6.704 1.00 0.00 C ATOM 238 CE LYS A 20 0.533 1.692 8.136 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.379 0.985 9.078 1.00 0.00 N ATOM 0 H LYS A 20 0.181 -1.343 2.859 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.209 -1.966 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.307 0.594 4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.768 0.618 5.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.383 -0.459 6.938 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.033 -0.109 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.654 2.255 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.983 2.049 6.658 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.526 1.245 8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.636 2.733 8.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.239 1.355 10.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.366 1.140 8.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.170 -0.034 9.065 1.00 0.00 H new ATOM 253 N ALA A 21 -3.514 -0.991 4.390 1.00 0.00 N ATOM 254 CA ALA A 21 -4.834 -0.999 3.770 1.00 0.00 C ATOM 255 C ALA A 21 -5.703 0.130 4.315 1.00 0.00 C ATOM 256 O ALA A 21 -5.632 0.466 5.497 1.00 0.00 O ATOM 257 CB ALA A 21 -5.512 -2.343 3.989 1.00 0.00 C ATOM 0 H ALA A 21 -3.499 -0.634 5.346 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.707 -0.840 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.496 -2.335 3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.906 -3.133 3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.620 -2.526 5.058 1.00 0.00 H new ATOM 263 N PHE A 22 -6.522 0.712 3.445 1.00 0.00 N ATOM 264 CA PHE A 22 -7.404 1.804 3.839 1.00 0.00 C ATOM 265 C PHE A 22 -8.818 1.579 3.311 1.00 0.00 C ATOM 266 O PHE A 22 -9.039 0.746 2.432 1.00 0.00 O ATOM 267 CB PHE A 22 -6.861 3.138 3.323 1.00 0.00 C ATOM 268 CG PHE A 22 -5.471 3.445 3.802 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.267 4.112 4.999 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.367 3.066 3.055 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.989 4.396 5.441 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.086 3.347 3.492 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.897 4.012 4.688 1.00 0.00 C ATOM 0 H PHE A 22 -6.593 0.446 2.463 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.442 1.832 4.928 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.867 3.126 2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.530 3.939 3.637 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.117 4.413 5.594 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.509 2.545 2.120 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.844 4.918 6.375 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.234 3.047 2.899 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.897 4.231 5.033 1.00 0.00 H new ATOM 283 N HIS A 23 -9.772 2.328 3.855 1.00 0.00 N ATOM 284 CA HIS A 23 -11.165 2.211 3.439 1.00 0.00 C ATOM 285 C HIS A 23 -11.487 3.209 2.330 1.00 0.00 C ATOM 286 O HIS A 23 -12.252 2.908 1.413 1.00 0.00 O ATOM 287 CB HIS A 23 -12.096 2.438 4.630 1.00 0.00 C ATOM 288 CG HIS A 23 -13.470 2.890 4.240 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.195 2.302 3.225 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.252 3.877 4.736 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.363 2.910 3.113 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.422 3.869 4.019 1.00 0.00 N ATOM 0 H HIS A 23 -9.606 3.022 4.584 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.319 1.203 3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.175 1.512 5.200 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.652 3.182 5.291 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.002 4.546 5.546 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.138 2.664 2.402 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.209 4.501 4.163 1.00 0.00 H new ATOM 300 N ARG A 24 -10.898 4.397 2.421 1.00 0.00 N ATOM 301 CA ARG A 24 -11.124 5.439 1.426 1.00 0.00 C ATOM 302 C ARG A 24 -9.859 5.697 0.612 1.00 0.00 C ATOM 303 O ARG A 24 -8.760 5.775 1.162 1.00 0.00 O ATOM 304 CB ARG A 24 -11.579 6.732 2.106 1.00 0.00 C ATOM 305 CG ARG A 24 -13.039 6.719 2.525 1.00 0.00 C ATOM 306 CD ARG A 24 -13.963 6.918 1.333 1.00 0.00 C ATOM 307 NE ARG A 24 -14.082 8.326 0.962 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.018 8.793 0.144 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.912 7.970 -0.386 1.00 0.00 N ATOM 310 NH2 ARG A 24 -15.061 10.087 -0.146 1.00 0.00 N ATOM 0 H ARG A 24 -10.261 4.662 3.173 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.907 5.097 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.959 6.908 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.412 7.568 1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.270 5.772 3.012 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.215 7.506 3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.586 6.350 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.950 6.521 1.569 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.410 8.986 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.882 6.974 -0.166 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.630 8.332 -1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.375 10.724 0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.780 10.445 -0.774 1.00 0.00 H new ATOM 324 N HIS A 25 -10.023 5.828 -0.700 1.00 0.00 N ATOM 325 CA HIS A 25 -8.895 6.078 -1.590 1.00 0.00 C ATOM 326 C HIS A 25 -8.182 7.373 -1.215 1.00 0.00 C ATOM 327 O HIS A 25 -6.985 7.529 -1.456 1.00 0.00 O ATOM 328 CB HIS A 25 -9.368 6.145 -3.042 1.00 0.00 C ATOM 329 CG HIS A 25 -8.400 6.829 -3.957 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.325 8.200 -4.085 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.462 6.323 -4.792 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.383 8.508 -4.959 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.844 7.387 -5.402 1.00 0.00 N ATOM 0 H HIS A 25 -10.926 5.765 -1.171 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.191 5.253 -1.483 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.545 5.132 -3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.323 6.669 -3.080 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.241 5.278 -4.949 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.102 9.506 -5.260 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.091 7.322 -6.086 1.00 0.00 H new ATOM 341 N THR A 26 -8.927 8.302 -0.623 1.00 0.00 N ATOM 342 CA THR A 26 -8.367 9.585 -0.216 1.00 0.00 C ATOM 343 C THR A 26 -7.278 9.401 0.834 1.00 0.00 C ATOM 344 O THR A 26 -6.361 10.217 0.942 1.00 0.00 O ATOM 345 CB THR A 26 -9.455 10.519 0.347 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.476 9.749 0.992 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.071 11.361 -0.760 1.00 0.00 C ATOM 0 H THR A 26 -9.919 8.190 -0.415 1.00 0.00 H new ATOM 0 HA THR A 26 -7.935 10.039 -1.108 1.00 0.00 H new ATOM 0 HB THR A 26 -8.990 11.186 1.073 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.163 10.350 1.349 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.836 12.013 -0.338 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.297 11.968 -1.230 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.522 10.707 -1.506 1.00 0.00 H new ATOM 355 N HIS A 27 -7.383 8.325 1.607 1.00 0.00 N ATOM 356 CA HIS A 27 -6.404 8.034 2.649 1.00 0.00 C ATOM 357 C HIS A 27 -5.160 7.378 2.058 1.00 0.00 C ATOM 358 O HIS A 27 -4.033 7.773 2.362 1.00 0.00 O ATOM 359 CB HIS A 27 -7.017 7.124 3.714 1.00 0.00 C ATOM 360 CG HIS A 27 -7.691 7.870 4.824 1.00 0.00 C ATOM 361 ND1 HIS A 27 -7.882 7.337 6.081 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.218 9.116 4.861 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.499 8.222 6.843 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.714 9.311 6.127 1.00 0.00 N ATOM 0 H HIS A 27 -8.135 7.640 1.532 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.111 8.977 3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.741 6.461 3.241 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.234 6.492 4.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.244 9.825 4.047 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.780 8.079 7.876 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.173 10.159 6.460 1.00 0.00 H new ATOM 372 N LEU A 28 -5.370 6.376 1.212 1.00 0.00 N ATOM 373 CA LEU A 28 -4.265 5.664 0.579 1.00 0.00 C ATOM 374 C LEU A 28 -3.421 6.613 -0.267 1.00 0.00 C ATOM 375 O LEU A 28 -2.196 6.636 -0.155 1.00 0.00 O ATOM 376 CB LEU A 28 -4.799 4.525 -0.291 1.00 0.00 C ATOM 377 CG LEU A 28 -3.755 3.752 -1.099 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.201 2.594 -0.284 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.356 3.249 -2.404 1.00 0.00 C ATOM 0 H LEU A 28 -6.295 6.038 0.948 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.634 5.248 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.327 3.820 0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.533 4.937 -0.983 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.934 4.428 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.460 2.055 -0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.733 2.978 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.012 1.917 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.599 2.701 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.196 2.589 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.704 4.096 -2.995 1.00 0.00 H new ATOM 391 N ASN A 29 -4.085 7.395 -1.111 1.00 0.00 N ATOM 392 CA ASN A 29 -3.396 8.347 -1.975 1.00 0.00 C ATOM 393 C ASN A 29 -2.513 9.284 -1.156 1.00 0.00 C ATOM 394 O ASN A 29 -1.372 9.558 -1.526 1.00 0.00 O ATOM 395 CB ASN A 29 -4.409 9.160 -2.783 1.00 0.00 C ATOM 396 CG ASN A 29 -3.741 10.098 -3.771 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.515 10.137 -3.874 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.547 10.858 -4.502 1.00 0.00 N ATOM 0 H ASN A 29 -5.100 7.389 -1.215 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.762 7.785 -2.660 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.070 8.480 -3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.033 9.738 -2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.156 11.508 -5.183 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.558 10.792 -4.382 1.00 0.00 H new ATOM 405 N GLU A 30 -3.049 9.770 -0.041 1.00 0.00 N ATOM 406 CA GLU A 30 -2.310 10.676 0.830 1.00 0.00 C ATOM 407 C GLU A 30 -1.237 9.924 1.612 1.00 0.00 C ATOM 408 O GLU A 30 -0.202 10.488 1.969 1.00 0.00 O ATOM 409 CB GLU A 30 -3.263 11.380 1.799 1.00 0.00 C ATOM 410 CG GLU A 30 -2.565 11.993 3.001 1.00 0.00 C ATOM 411 CD GLU A 30 -3.333 13.162 3.587 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.572 13.062 3.700 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.693 14.178 3.932 1.00 0.00 O ATOM 0 H GLU A 30 -3.992 9.551 0.280 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.823 11.423 0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.800 12.163 1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.007 10.664 2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.432 11.230 3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.570 12.327 2.707 1.00 0.00 H new ATOM 420 N HIS A 31 -1.491 8.646 1.876 1.00 0.00 N ATOM 421 CA HIS A 31 -0.548 7.815 2.615 1.00 0.00 C ATOM 422 C HIS A 31 0.717 7.569 1.797 1.00 0.00 C ATOM 423 O HIS A 31 1.828 7.825 2.261 1.00 0.00 O ATOM 424 CB HIS A 31 -1.195 6.481 2.990 1.00 0.00 C ATOM 425 CG HIS A 31 -0.206 5.381 3.225 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.458 5.209 4.421 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.228 4.392 2.409 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.260 4.163 4.330 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.139 3.649 3.120 1.00 0.00 N ATOM 0 H HIS A 31 -2.343 8.164 1.589 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.272 8.345 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.795 6.618 3.890 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.877 6.181 2.195 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.347 5.797 5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.084 4.219 1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.905 3.792 5.113 1.00 0.00 H new ATOM 437 N ARG A 32 0.539 7.069 0.579 1.00 0.00 N ATOM 438 CA ARG A 32 1.665 6.786 -0.303 1.00 0.00 C ATOM 439 C ARG A 32 2.647 7.953 -0.322 1.00 0.00 C ATOM 440 O ARG A 32 3.814 7.791 -0.680 1.00 0.00 O ATOM 441 CB ARG A 32 1.171 6.498 -1.721 1.00 0.00 C ATOM 442 CG ARG A 32 0.447 5.168 -1.856 1.00 0.00 C ATOM 443 CD ARG A 32 -0.050 4.946 -3.276 1.00 0.00 C ATOM 444 NE ARG A 32 1.049 4.758 -4.219 1.00 0.00 N ATOM 445 CZ ARG A 32 1.693 5.760 -4.807 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.349 7.015 -4.550 1.00 0.00 N ATOM 447 NH2 ARG A 32 2.683 5.509 -5.653 1.00 0.00 N ATOM 0 H ARG A 32 -0.374 6.851 0.180 1.00 0.00 H new ATOM 0 HA ARG A 32 2.181 5.905 0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.502 7.300 -2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.022 6.510 -2.402 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.118 4.357 -1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.396 5.140 -1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.701 4.072 -3.299 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.652 5.800 -3.587 1.00 0.00 H new ATOM 0 HE ARG A 32 1.338 3.805 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.588 7.212 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.845 7.783 -5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.951 4.545 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.176 6.280 -6.104 1.00 0.00 H new ATOM 461 N ARG A 33 2.167 9.131 0.065 1.00 0.00 N ATOM 462 CA ARG A 33 3.001 10.326 0.091 1.00 0.00 C ATOM 463 C ARG A 33 4.283 10.077 0.881 1.00 0.00 C ATOM 464 O ARG A 33 5.343 10.607 0.546 1.00 0.00 O ATOM 465 CB ARG A 33 2.232 11.498 0.703 1.00 0.00 C ATOM 466 CG ARG A 33 1.054 11.960 -0.140 1.00 0.00 C ATOM 467 CD ARG A 33 0.321 13.119 0.516 1.00 0.00 C ATOM 468 NE ARG A 33 0.911 14.408 0.165 1.00 0.00 N ATOM 469 CZ ARG A 33 0.480 15.569 0.646 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.539 15.602 1.493 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.069 16.700 0.279 1.00 0.00 N ATOM 0 H ARG A 33 1.204 9.283 0.365 1.00 0.00 H new ATOM 0 HA ARG A 33 3.269 10.573 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.871 11.209 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.916 12.335 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.407 12.263 -1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.364 11.129 -0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.726 13.105 0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.340 12.994 1.599 1.00 0.00 H new ATOM 0 HE ARG A 33 1.697 14.417 -0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.994 14.735 1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.868 16.495 1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.853 16.678 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.737 17.591 0.649 1.00 0.00 H new ATOM 485 N ILE A 34 4.178 9.268 1.929 1.00 0.00 N ATOM 486 CA ILE A 34 5.328 8.949 2.766 1.00 0.00 C ATOM 487 C ILE A 34 6.375 8.162 1.984 1.00 0.00 C ATOM 488 O ILE A 34 7.561 8.185 2.316 1.00 0.00 O ATOM 489 CB ILE A 34 4.914 8.137 4.007 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.435 6.743 3.596 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.828 8.870 4.781 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.694 5.682 4.641 1.00 0.00 C ATOM 0 H ILE A 34 3.308 8.821 2.219 1.00 0.00 H new ATOM 0 HA ILE A 34 5.756 9.898 3.089 1.00 0.00 H new ATOM 0 HB ILE A 34 5.783 8.025 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.366 6.782 3.387 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.931 6.456 2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.546 8.284 5.655 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.203 9.842 5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.957 9.010 4.141 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.329 4.720 4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.765 5.614 4.833 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.176 5.945 5.563 1.00 0.00 H new ATOM 504 N HIS A 35 5.929 7.467 0.942 1.00 0.00 N ATOM 505 CA HIS A 35 6.828 6.675 0.110 1.00 0.00 C ATOM 506 C HIS A 35 7.553 7.558 -0.900 1.00 0.00 C ATOM 507 O HIS A 35 8.543 7.145 -1.506 1.00 0.00 O ATOM 508 CB HIS A 35 6.049 5.580 -0.619 1.00 0.00 C ATOM 509 CG HIS A 35 5.525 4.511 0.290 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.147 3.292 0.456 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.431 4.485 1.087 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.458 2.561 1.314 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.412 3.262 1.712 1.00 0.00 N ATOM 0 H HIS A 35 4.951 7.436 0.654 1.00 0.00 H new ATOM 0 HA HIS A 35 7.571 6.212 0.759 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.214 6.034 -1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.695 5.123 -1.369 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.006 3.000 -0.011 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.708 5.278 1.209 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.708 1.561 1.635 1.00 0.00 H new ATOM 521 N THR A 36 7.055 8.778 -1.079 1.00 0.00 N ATOM 522 CA THR A 36 7.654 9.719 -2.017 1.00 0.00 C ATOM 523 C THR A 36 8.068 11.007 -1.314 1.00 0.00 C ATOM 524 O THR A 36 7.330 11.539 -0.487 1.00 0.00 O ATOM 525 CB THR A 36 6.685 10.062 -3.164 1.00 0.00 C ATOM 526 OG1 THR A 36 7.417 10.546 -4.295 1.00 0.00 O ATOM 527 CG2 THR A 36 5.673 11.109 -2.723 1.00 0.00 C ATOM 0 H THR A 36 6.238 9.137 -0.586 1.00 0.00 H new ATOM 0 HA THR A 36 8.538 9.234 -2.431 1.00 0.00 H new ATOM 0 HB THR A 36 6.148 9.154 -3.440 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.794 10.760 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.000 11.335 -3.550 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.097 10.726 -1.880 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.196 12.017 -2.423 1.00 0.00 H new ATOM 535 N GLY A 37 9.255 11.503 -1.650 1.00 0.00 N ATOM 536 CA GLY A 37 9.746 12.726 -1.043 1.00 0.00 C ATOM 537 C GLY A 37 9.979 13.826 -2.059 1.00 0.00 C ATOM 538 O GLY A 37 9.042 14.284 -2.714 1.00 0.00 O ATOM 0 H GLY A 37 9.885 11.080 -2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.030 13.071 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.678 12.518 -0.517 1.00 0.00 H new ATOM 542 N TYR A 38 11.230 14.253 -2.191 1.00 0.00 N ATOM 543 CA TYR A 38 11.582 15.309 -3.132 1.00 0.00 C ATOM 544 C TYR A 38 12.102 14.722 -4.440 1.00 0.00 C ATOM 545 O TYR A 38 12.222 13.505 -4.583 1.00 0.00 O ATOM 546 CB TYR A 38 12.636 16.235 -2.521 1.00 0.00 C ATOM 547 CG TYR A 38 13.895 15.517 -2.089 1.00 0.00 C ATOM 548 CD1 TYR A 38 14.702 14.870 -3.016 1.00 0.00 C ATOM 549 CD2 TYR A 38 14.276 15.485 -0.753 1.00 0.00 C ATOM 550 CE1 TYR A 38 15.853 14.213 -2.626 1.00 0.00 C ATOM 551 CE2 TYR A 38 15.426 14.831 -0.354 1.00 0.00 C ATOM 552 CZ TYR A 38 16.210 14.196 -1.294 1.00 0.00 C ATOM 553 OH TYR A 38 17.356 13.543 -0.900 1.00 0.00 O ATOM 0 H TYR A 38 12.017 13.884 -1.658 1.00 0.00 H new ATOM 0 HA TYR A 38 10.682 15.885 -3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 38 12.897 17.004 -3.248 1.00 0.00 H new ATOM 0 HB3 TYR A 38 12.204 16.745 -1.659 1.00 0.00 H new ATOM 0 HD1 TYR A 38 14.425 14.881 -4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 38 13.663 15.980 -0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 38 16.470 13.716 -3.360 1.00 0.00 H new ATOM 0 HE2 TYR A 38 15.709 14.817 0.688 1.00 0.00 H new ATOM 0 HH TYR A 38 17.463 13.627 0.070 1.00 0.00 H new ATOM 563 N ARG A 39 12.410 15.597 -5.393 1.00 0.00 N ATOM 564 CA ARG A 39 12.916 15.166 -6.690 1.00 0.00 C ATOM 565 C ARG A 39 14.433 15.002 -6.655 1.00 0.00 C ATOM 566 O ARG A 39 15.146 15.742 -5.976 1.00 0.00 O ATOM 567 CB ARG A 39 12.527 16.174 -7.773 1.00 0.00 C ATOM 568 CG ARG A 39 12.522 17.615 -7.291 1.00 0.00 C ATOM 569 CD ARG A 39 11.183 17.992 -6.675 1.00 0.00 C ATOM 570 NE ARG A 39 10.248 18.506 -7.672 1.00 0.00 N ATOM 571 CZ ARG A 39 9.230 19.309 -7.379 1.00 0.00 C ATOM 572 NH1 ARG A 39 9.018 19.687 -6.126 1.00 0.00 N ATOM 573 NH2 ARG A 39 8.422 19.735 -8.342 1.00 0.00 N ATOM 0 H ARG A 39 12.318 16.608 -5.291 1.00 0.00 H new ATOM 0 HA ARG A 39 12.468 14.200 -6.924 1.00 0.00 H new ATOM 0 HB2 ARG A 39 13.220 16.082 -8.609 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.536 15.923 -8.152 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.315 17.757 -6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.739 18.280 -8.127 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.749 17.119 -6.187 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.339 18.744 -5.902 1.00 0.00 H new ATOM 0 HE ARG A 39 10.383 18.234 -8.646 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.637 19.362 -5.383 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.236 20.303 -5.905 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.582 19.446 -9.307 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.641 20.351 -8.117 1.00 0.00 H new ATOM 587 N PRO A 40 14.939 14.010 -7.402 1.00 0.00 N ATOM 588 CA PRO A 40 16.375 13.725 -7.473 1.00 0.00 C ATOM 589 C PRO A 40 17.145 14.811 -8.218 1.00 0.00 C ATOM 590 O PRO A 40 16.595 15.493 -9.083 1.00 0.00 O ATOM 591 CB PRO A 40 16.437 12.403 -8.241 1.00 0.00 C ATOM 592 CG PRO A 40 15.189 12.378 -9.054 1.00 0.00 C ATOM 593 CD PRO A 40 14.147 13.089 -8.236 1.00 0.00 C ATOM 0 HA PRO A 40 16.831 13.681 -6.484 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.323 12.354 -8.874 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.484 11.552 -7.561 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.338 12.875 -10.013 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.884 11.354 -9.269 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.438 13.626 -8.867 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.569 12.393 -7.628 1.00 0.00 H new ATOM 601 N SER A 41 18.420 14.965 -7.877 1.00 0.00 N ATOM 602 CA SER A 41 19.265 15.971 -8.512 1.00 0.00 C ATOM 603 C SER A 41 20.309 15.314 -9.410 1.00 0.00 C ATOM 604 O SER A 41 21.249 14.683 -8.929 1.00 0.00 O ATOM 605 CB SER A 41 19.956 16.830 -7.451 1.00 0.00 C ATOM 606 OG SER A 41 20.822 17.778 -8.049 1.00 0.00 O ATOM 0 H SER A 41 18.891 14.407 -7.165 1.00 0.00 H new ATOM 0 HA SER A 41 18.630 16.608 -9.128 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.206 17.345 -6.851 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.523 16.191 -6.774 1.00 0.00 H new ATOM 0 HG SER A 41 21.251 18.316 -7.351 1.00 0.00 H new ATOM 612 N GLY A 42 20.135 15.469 -10.719 1.00 0.00 N ATOM 613 CA GLY A 42 21.069 14.886 -11.665 1.00 0.00 C ATOM 614 C GLY A 42 20.408 14.516 -12.978 1.00 0.00 C ATOM 615 O GLY A 42 19.304 14.961 -13.290 1.00 0.00 O ATOM 0 H GLY A 42 19.365 15.987 -11.141 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.877 15.592 -11.855 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.519 13.996 -11.225 1.00 0.00 H new ATOM 619 N PRO A 43 21.093 13.682 -13.775 1.00 0.00 N ATOM 620 CA PRO A 43 20.586 13.234 -15.075 1.00 0.00 C ATOM 621 C PRO A 43 19.399 12.286 -14.940 1.00 0.00 C ATOM 622 O PRO A 43 19.011 11.918 -13.831 1.00 0.00 O ATOM 623 CB PRO A 43 21.783 12.507 -15.692 1.00 0.00 C ATOM 624 CG PRO A 43 22.596 12.059 -14.527 1.00 0.00 C ATOM 625 CD PRO A 43 22.415 13.112 -13.468 1.00 0.00 C ATOM 0 HA PRO A 43 20.218 14.065 -15.677 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.462 11.661 -16.299 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.355 13.168 -16.343 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.263 11.085 -14.170 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.646 11.956 -14.800 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.445 12.683 -12.466 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.199 13.868 -13.515 1.00 0.00 H new ATOM 633 N SER A 44 18.827 11.895 -16.074 1.00 0.00 N ATOM 634 CA SER A 44 17.682 10.992 -16.081 1.00 0.00 C ATOM 635 C SER A 44 18.104 9.576 -15.701 1.00 0.00 C ATOM 636 O SER A 44 17.508 8.954 -14.822 1.00 0.00 O ATOM 637 CB SER A 44 17.019 10.987 -17.459 1.00 0.00 C ATOM 638 OG SER A 44 17.938 10.601 -18.466 1.00 0.00 O ATOM 0 H SER A 44 19.138 12.189 -17.000 1.00 0.00 H new ATOM 0 HA SER A 44 16.965 11.348 -15.342 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.170 10.303 -17.455 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.627 11.980 -17.681 1.00 0.00 H new ATOM 0 HG SER A 44 17.489 10.604 -19.337 1.00 0.00 H new ATOM 644 N SER A 45 19.137 9.074 -16.370 1.00 0.00 N ATOM 645 CA SER A 45 19.638 7.730 -16.107 1.00 0.00 C ATOM 646 C SER A 45 20.087 7.593 -14.655 1.00 0.00 C ATOM 647 O SER A 45 21.256 7.800 -14.333 1.00 0.00 O ATOM 648 CB SER A 45 20.801 7.403 -17.046 1.00 0.00 C ATOM 649 OG SER A 45 20.332 6.863 -18.269 1.00 0.00 O ATOM 0 H SER A 45 19.643 9.578 -17.098 1.00 0.00 H new ATOM 0 HA SER A 45 18.827 7.024 -16.287 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.380 8.306 -17.242 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.472 6.692 -16.565 1.00 0.00 H new ATOM 0 HG SER A 45 21.094 6.664 -18.852 1.00 0.00 H new ATOM 655 N GLY A 46 19.148 7.242 -13.782 1.00 0.00 N ATOM 656 CA GLY A 46 19.466 7.083 -12.375 1.00 0.00 C ATOM 657 C GLY A 46 18.290 7.407 -11.475 1.00 0.00 C ATOM 658 O GLY A 46 17.148 7.293 -11.917 1.00 0.00 O ATOM 0 H GLY A 46 18.173 7.065 -14.024 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.788 6.058 -12.192 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.304 7.731 -12.120 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.527 2.593 2.316 1.00 0.00 ZN