USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 326 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 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 24:sc= 0.0682 USER MOD Single : A 5 SER OG : rot 6:sc= 0.604 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 39:sc= 0.586 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 0.121 (180deg=0.0764) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 0:sc= -0.397 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.17) USER MOD Single : A 36 THR OG1 : rot 22:sc= 0.889 USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -1.12 (180deg=-1.7) 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 13.027 -21.699 7.829 1.00 0.00 N ATOM 2 CA GLY A 1 12.573 -20.651 6.933 1.00 0.00 C ATOM 3 C GLY A 1 11.510 -21.135 5.967 1.00 0.00 C ATOM 4 O GLY A 1 11.823 -21.585 4.865 1.00 0.00 O ATOM 0 H1 GLY A 1 13.753 -21.318 8.469 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.223 -22.051 8.387 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.431 -22.480 7.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.176 -19.822 7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.423 -20.265 6.370 1.00 0.00 H new ATOM 8 N SER A 2 10.250 -21.043 6.380 1.00 0.00 N ATOM 9 CA SER A 2 9.138 -21.480 5.545 1.00 0.00 C ATOM 10 C SER A 2 7.833 -20.830 5.995 1.00 0.00 C ATOM 11 O SER A 2 7.648 -20.536 7.176 1.00 0.00 O ATOM 12 CB SER A 2 9.005 -23.003 5.592 1.00 0.00 C ATOM 13 OG SER A 2 8.317 -23.490 4.453 1.00 0.00 O ATOM 0 H SER A 2 9.974 -20.670 7.288 1.00 0.00 H new ATOM 0 HA SER A 2 9.343 -21.172 4.520 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.995 -23.456 5.644 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.472 -23.297 6.496 1.00 0.00 H new ATOM 0 HG SER A 2 8.247 -24.466 4.506 1.00 0.00 H new ATOM 19 N SER A 3 6.931 -20.609 5.044 1.00 0.00 N ATOM 20 CA SER A 3 5.644 -19.990 5.340 1.00 0.00 C ATOM 21 C SER A 3 4.619 -20.324 4.260 1.00 0.00 C ATOM 22 O SER A 3 4.887 -20.178 3.069 1.00 0.00 O ATOM 23 CB SER A 3 5.799 -18.473 5.460 1.00 0.00 C ATOM 24 OG SER A 3 6.236 -17.907 4.237 1.00 0.00 O ATOM 0 H SER A 3 7.068 -20.849 4.062 1.00 0.00 H new ATOM 0 HA SER A 3 5.288 -20.388 6.290 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.847 -18.029 5.750 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.514 -18.239 6.249 1.00 0.00 H new ATOM 0 HG SER A 3 5.991 -18.500 3.496 1.00 0.00 H new ATOM 30 N GLY A 4 3.443 -20.774 4.688 1.00 0.00 N ATOM 31 CA GLY A 4 2.395 -21.122 3.746 1.00 0.00 C ATOM 32 C GLY A 4 1.703 -19.902 3.171 1.00 0.00 C ATOM 33 O GLY A 4 1.978 -19.499 2.041 1.00 0.00 O ATOM 0 H GLY A 4 3.198 -20.904 5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.822 -21.710 2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.658 -21.753 4.244 1.00 0.00 H new ATOM 37 N SER A 5 0.802 -19.313 3.950 1.00 0.00 N ATOM 38 CA SER A 5 0.064 -18.135 3.510 1.00 0.00 C ATOM 39 C SER A 5 -0.442 -17.333 4.705 1.00 0.00 C ATOM 40 O SER A 5 -1.146 -17.858 5.566 1.00 0.00 O ATOM 41 CB SER A 5 -1.113 -18.546 2.623 1.00 0.00 C ATOM 42 OG SER A 5 -0.660 -19.072 1.387 1.00 0.00 O ATOM 0 H SER A 5 0.565 -19.632 4.889 1.00 0.00 H new ATOM 0 HA SER A 5 0.743 -17.507 2.933 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.719 -19.291 3.139 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.755 -17.684 2.442 1.00 0.00 H new ATOM 0 HG SER A 5 0.317 -19.148 1.402 1.00 0.00 H new ATOM 48 N SER A 6 -0.076 -16.055 4.749 1.00 0.00 N ATOM 49 CA SER A 6 -0.489 -15.180 5.840 1.00 0.00 C ATOM 50 C SER A 6 -1.346 -14.030 5.319 1.00 0.00 C ATOM 51 O SER A 6 -0.837 -12.957 4.998 1.00 0.00 O ATOM 52 CB SER A 6 0.737 -14.627 6.570 1.00 0.00 C ATOM 53 OG SER A 6 0.365 -13.991 7.780 1.00 0.00 O ATOM 0 H SER A 6 0.505 -15.604 4.043 1.00 0.00 H new ATOM 0 HA SER A 6 -1.085 -15.767 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.435 -15.437 6.781 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.258 -13.917 5.927 1.00 0.00 H new ATOM 0 HG SER A 6 1.166 -13.647 8.229 1.00 0.00 H new ATOM 59 N GLY A 7 -2.652 -14.264 5.237 1.00 0.00 N ATOM 60 CA GLY A 7 -3.560 -13.240 4.755 1.00 0.00 C ATOM 61 C GLY A 7 -3.385 -12.960 3.275 1.00 0.00 C ATOM 62 O GLY A 7 -2.797 -11.948 2.894 1.00 0.00 O ATOM 0 H GLY A 7 -3.097 -15.144 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.587 -13.552 4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.397 -12.321 5.317 1.00 0.00 H new ATOM 66 N SER A 8 -3.895 -13.859 2.440 1.00 0.00 N ATOM 67 CA SER A 8 -3.786 -13.707 0.994 1.00 0.00 C ATOM 68 C SER A 8 -5.121 -13.279 0.391 1.00 0.00 C ATOM 69 O SER A 8 -6.041 -14.085 0.257 1.00 0.00 O ATOM 70 CB SER A 8 -3.322 -15.017 0.355 1.00 0.00 C ATOM 71 OG SER A 8 -4.189 -16.085 0.694 1.00 0.00 O ATOM 0 H SER A 8 -4.388 -14.700 2.740 1.00 0.00 H new ATOM 0 HA SER A 8 -3.049 -12.931 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.286 -14.904 -0.729 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.309 -15.248 0.685 1.00 0.00 H new ATOM 0 HG SER A 8 -5.116 -15.766 0.696 1.00 0.00 H new ATOM 77 N GLY A 9 -5.219 -12.003 0.029 1.00 0.00 N ATOM 78 CA GLY A 9 -6.444 -11.489 -0.555 1.00 0.00 C ATOM 79 C GLY A 9 -6.234 -10.937 -1.951 1.00 0.00 C ATOM 80 O GLY A 9 -5.167 -10.408 -2.261 1.00 0.00 O ATOM 0 H GLY A 9 -4.472 -11.316 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.188 -12.285 -0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.847 -10.705 0.086 1.00 0.00 H new ATOM 84 N GLU A 10 -7.253 -11.063 -2.795 1.00 0.00 N ATOM 85 CA GLU A 10 -7.173 -10.574 -4.166 1.00 0.00 C ATOM 86 C GLU A 10 -7.960 -9.276 -4.328 1.00 0.00 C ATOM 87 O GLU A 10 -8.967 -9.059 -3.655 1.00 0.00 O ATOM 88 CB GLU A 10 -7.703 -11.630 -5.139 1.00 0.00 C ATOM 89 CG GLU A 10 -6.848 -12.884 -5.202 1.00 0.00 C ATOM 90 CD GLU A 10 -7.637 -14.107 -5.625 1.00 0.00 C ATOM 91 OE1 GLU A 10 -8.291 -14.054 -6.687 1.00 0.00 O ATOM 92 OE2 GLU A 10 -7.599 -15.119 -4.894 1.00 0.00 O ATOM 0 H GLU A 10 -8.143 -11.499 -2.554 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.126 -10.374 -4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.716 -11.906 -4.846 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.767 -11.194 -6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.028 -12.725 -5.902 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.402 -13.064 -4.224 1.00 0.00 H new ATOM 99 N LYS A 11 -7.492 -8.416 -5.226 1.00 0.00 N ATOM 100 CA LYS A 11 -8.150 -7.140 -5.479 1.00 0.00 C ATOM 101 C LYS A 11 -8.124 -6.800 -6.966 1.00 0.00 C ATOM 102 O LYS A 11 -7.265 -7.260 -7.718 1.00 0.00 O ATOM 103 CB LYS A 11 -7.472 -6.026 -4.679 1.00 0.00 C ATOM 104 CG LYS A 11 -7.772 -6.076 -3.191 1.00 0.00 C ATOM 105 CD LYS A 11 -6.625 -5.511 -2.371 1.00 0.00 C ATOM 106 CE LYS A 11 -7.029 -5.296 -0.920 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.850 -5.038 -0.048 1.00 0.00 N ATOM 0 H LYS A 11 -6.659 -8.580 -5.791 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.189 -7.226 -5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.394 -6.089 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.791 -5.061 -5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.681 -5.512 -2.983 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.961 -7.107 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.775 -6.191 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.299 -4.565 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.719 -4.455 -0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.563 -6.174 -0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.171 -4.666 0.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.328 -5.925 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.226 -4.342 -0.504 1.00 0.00 H new ATOM 121 N PRO A 12 -9.087 -5.974 -7.402 1.00 0.00 N ATOM 122 CA PRO A 12 -9.195 -5.553 -8.801 1.00 0.00 C ATOM 123 C PRO A 12 -8.067 -4.613 -9.212 1.00 0.00 C ATOM 124 O PRO A 12 -7.412 -4.823 -10.234 1.00 0.00 O ATOM 125 CB PRO A 12 -10.541 -4.826 -8.850 1.00 0.00 C ATOM 126 CG PRO A 12 -10.767 -4.352 -7.456 1.00 0.00 C ATOM 127 CD PRO A 12 -10.144 -5.387 -6.561 1.00 0.00 C ATOM 0 HA PRO A 12 -9.126 -6.397 -9.487 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.515 -3.993 -9.552 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.339 -5.493 -9.176 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.312 -3.374 -7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.832 -4.246 -7.248 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.735 -4.941 -5.655 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.870 -6.137 -6.247 1.00 0.00 H new ATOM 135 N TYR A 13 -7.845 -3.576 -8.412 1.00 0.00 N ATOM 136 CA TYR A 13 -6.797 -2.603 -8.694 1.00 0.00 C ATOM 137 C TYR A 13 -5.485 -3.007 -8.028 1.00 0.00 C ATOM 138 O TYR A 13 -5.471 -3.476 -6.889 1.00 0.00 O ATOM 139 CB TYR A 13 -7.220 -1.214 -8.213 1.00 0.00 C ATOM 140 CG TYR A 13 -8.623 -0.831 -8.625 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.880 -0.306 -9.885 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.693 -0.994 -7.753 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.161 0.045 -10.266 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.977 -0.647 -8.125 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.206 -0.128 -9.382 1.00 0.00 C ATOM 146 OH TYR A 13 -12.484 0.220 -9.756 1.00 0.00 O ATOM 0 H TYR A 13 -8.377 -3.388 -7.563 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.642 -2.575 -9.773 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.147 -1.177 -7.126 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.521 -0.475 -8.604 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.064 -0.170 -10.579 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.517 -1.399 -6.767 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.343 0.452 -11.250 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.797 -0.781 -7.435 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.103 0.034 -9.019 1.00 0.00 H new ATOM 156 N LYS A 14 -4.383 -2.820 -8.746 1.00 0.00 N ATOM 157 CA LYS A 14 -3.064 -3.162 -8.226 1.00 0.00 C ATOM 158 C LYS A 14 -2.019 -2.150 -8.686 1.00 0.00 C ATOM 159 O LYS A 14 -2.010 -1.734 -9.845 1.00 0.00 O ATOM 160 CB LYS A 14 -2.663 -4.567 -8.681 1.00 0.00 C ATOM 161 CG LYS A 14 -3.565 -5.662 -8.140 1.00 0.00 C ATOM 162 CD LYS A 14 -3.592 -6.869 -9.063 1.00 0.00 C ATOM 163 CE LYS A 14 -4.560 -7.931 -8.564 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.126 -9.302 -8.949 1.00 0.00 N ATOM 0 H LYS A 14 -4.377 -2.433 -9.690 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.113 -3.139 -7.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.674 -4.604 -9.770 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.638 -4.763 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.218 -5.966 -7.152 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.576 -5.274 -8.017 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.880 -6.555 -10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.591 -7.294 -9.138 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.641 -7.867 -7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.553 -7.737 -8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.812 -9.997 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.073 -9.371 -9.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.190 -9.497 -8.541 1.00 0.00 H new ATOM 178 N CYS A 15 -1.140 -1.757 -7.770 1.00 0.00 N ATOM 179 CA CYS A 15 -0.090 -0.795 -8.081 1.00 0.00 C ATOM 180 C CYS A 15 0.849 -1.341 -9.153 1.00 0.00 C ATOM 181 O CYS A 15 0.970 -2.554 -9.329 1.00 0.00 O ATOM 182 CB CYS A 15 0.705 -0.450 -6.820 1.00 0.00 C ATOM 183 SG CYS A 15 1.812 0.984 -7.007 1.00 0.00 S ATOM 0 H CYS A 15 -1.134 -2.090 -6.806 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.563 0.109 -8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.007 -0.253 -6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.298 -1.317 -6.529 1.00 0.00 H new ATOM 188 N VAL A 16 1.512 -0.437 -9.868 1.00 0.00 N ATOM 189 CA VAL A 16 2.441 -0.827 -10.922 1.00 0.00 C ATOM 190 C VAL A 16 3.887 -0.651 -10.472 1.00 0.00 C ATOM 191 O VAL A 16 4.807 -1.195 -11.082 1.00 0.00 O ATOM 192 CB VAL A 16 2.210 -0.008 -12.205 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.549 1.457 -11.972 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.029 -0.576 -13.354 1.00 0.00 C ATOM 0 H VAL A 16 1.423 0.571 -9.736 1.00 0.00 H new ATOM 0 HA VAL A 16 2.255 -1.880 -11.135 1.00 0.00 H new ATOM 0 HB VAL A 16 1.155 -0.074 -12.472 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.380 2.020 -12.890 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.915 1.855 -11.180 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.595 1.546 -11.679 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.854 0.015 -14.253 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.088 -0.541 -13.098 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.733 -1.609 -13.536 1.00 0.00 H new ATOM 204 N GLU A 17 4.080 0.113 -9.402 1.00 0.00 N ATOM 205 CA GLU A 17 5.415 0.361 -8.871 1.00 0.00 C ATOM 206 C GLU A 17 5.884 -0.808 -8.010 1.00 0.00 C ATOM 207 O GLU A 17 7.004 -1.297 -8.164 1.00 0.00 O ATOM 208 CB GLU A 17 5.430 1.652 -8.050 1.00 0.00 C ATOM 209 CG GLU A 17 5.286 2.910 -8.890 1.00 0.00 C ATOM 210 CD GLU A 17 6.531 3.217 -9.698 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.466 3.829 -9.141 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.571 2.844 -10.890 1.00 0.00 O ATOM 0 H GLU A 17 3.329 0.571 -8.886 1.00 0.00 H new ATOM 0 HA GLU A 17 6.099 0.467 -9.713 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.621 1.618 -7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.363 1.705 -7.489 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.438 2.796 -9.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.063 3.754 -8.238 1.00 0.00 H new ATOM 219 N CYS A 18 5.020 -1.251 -7.103 1.00 0.00 N ATOM 220 CA CYS A 18 5.344 -2.361 -6.215 1.00 0.00 C ATOM 221 C CYS A 18 4.437 -3.558 -6.487 1.00 0.00 C ATOM 222 O CYS A 18 4.874 -4.706 -6.438 1.00 0.00 O ATOM 223 CB CYS A 18 5.213 -1.929 -4.754 1.00 0.00 C ATOM 224 SG CYS A 18 3.627 -1.126 -4.356 1.00 0.00 S ATOM 0 H CYS A 18 4.089 -0.858 -6.964 1.00 0.00 H new ATOM 0 HA CYS A 18 6.375 -2.658 -6.407 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.336 -2.804 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.026 -1.243 -4.515 1.00 0.00 H new ATOM 229 N GLY A 19 3.169 -3.278 -6.774 1.00 0.00 N ATOM 230 CA GLY A 19 2.219 -4.340 -7.050 1.00 0.00 C ATOM 231 C GLY A 19 1.181 -4.488 -5.955 1.00 0.00 C ATOM 232 O GLY A 19 0.469 -5.491 -5.895 1.00 0.00 O ATOM 0 H GLY A 19 2.783 -2.335 -6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.718 -4.138 -7.997 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.755 -5.282 -7.168 1.00 0.00 H new ATOM 236 N LYS A 20 1.094 -3.487 -5.085 1.00 0.00 N ATOM 237 CA LYS A 20 0.136 -3.509 -3.986 1.00 0.00 C ATOM 238 C LYS A 20 -1.289 -3.649 -4.510 1.00 0.00 C ATOM 239 O LYS A 20 -1.521 -3.636 -5.718 1.00 0.00 O ATOM 240 CB LYS A 20 0.260 -2.234 -3.149 1.00 0.00 C ATOM 241 CG LYS A 20 0.067 -2.463 -1.660 1.00 0.00 C ATOM 242 CD LYS A 20 1.388 -2.733 -0.960 1.00 0.00 C ATOM 243 CE LYS A 20 1.743 -4.212 -0.990 1.00 0.00 C ATOM 244 NZ LYS A 20 2.656 -4.586 0.125 1.00 0.00 N ATOM 0 H LYS A 20 1.676 -2.650 -5.120 1.00 0.00 H new ATOM 0 HA LYS A 20 0.360 -4.372 -3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.243 -1.794 -3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.477 -1.509 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.409 -1.589 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.606 -3.306 -1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.180 -2.158 -1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.329 -2.393 0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.831 -4.806 -0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.215 -4.453 -1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.874 -5.601 0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.537 -4.038 0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.196 -4.380 1.035 1.00 0.00 H new ATOM 258 N GLY A 21 -2.242 -3.783 -3.592 1.00 0.00 N ATOM 259 CA GLY A 21 -3.633 -3.922 -3.981 1.00 0.00 C ATOM 260 C GLY A 21 -4.558 -3.056 -3.149 1.00 0.00 C ATOM 261 O GLY A 21 -4.361 -2.907 -1.942 1.00 0.00 O ATOM 0 H GLY A 21 -2.075 -3.798 -2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.741 -3.657 -5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.932 -4.966 -3.883 1.00 0.00 H new ATOM 265 N TYR A 22 -5.568 -2.482 -3.793 1.00 0.00 N ATOM 266 CA TYR A 22 -6.524 -1.623 -3.104 1.00 0.00 C ATOM 267 C TYR A 22 -7.950 -1.921 -3.559 1.00 0.00 C ATOM 268 O TYR A 22 -8.242 -1.940 -4.754 1.00 0.00 O ATOM 269 CB TYR A 22 -6.193 -0.151 -3.358 1.00 0.00 C ATOM 270 CG TYR A 22 -4.919 0.308 -2.685 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.676 -0.041 -3.197 1.00 0.00 C ATOM 272 CD2 TYR A 22 -4.960 1.091 -1.538 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.509 0.376 -2.585 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.798 1.513 -0.920 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.576 1.153 -1.447 1.00 0.00 C ATOM 276 OH TYR A 22 -1.416 1.571 -0.835 1.00 0.00 O ATOM 0 H TYR A 22 -5.746 -2.596 -4.791 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.453 -1.826 -2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.106 0.013 -4.432 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.021 0.465 -3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.620 -0.648 -4.088 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.916 1.375 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.550 0.095 -2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.847 2.121 -0.029 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.643 1.231 -1.332 1.00 0.00 H new ATOM 286 N LYS A 23 -8.834 -2.153 -2.595 1.00 0.00 N ATOM 287 CA LYS A 23 -10.231 -2.448 -2.892 1.00 0.00 C ATOM 288 C LYS A 23 -10.815 -1.412 -3.846 1.00 0.00 C ATOM 289 O LYS A 23 -11.637 -1.737 -4.703 1.00 0.00 O ATOM 290 CB LYS A 23 -11.051 -2.488 -1.601 1.00 0.00 C ATOM 291 CG LYS A 23 -12.321 -3.313 -1.712 1.00 0.00 C ATOM 292 CD LYS A 23 -13.292 -2.998 -0.586 1.00 0.00 C ATOM 293 CE LYS A 23 -14.126 -1.765 -0.899 1.00 0.00 C ATOM 294 NZ LYS A 23 -15.237 -1.585 0.077 1.00 0.00 N ATOM 0 H LYS A 23 -8.608 -2.142 -1.600 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.275 -3.425 -3.374 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.433 -2.894 -0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.313 -1.469 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.800 -3.118 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.070 -4.373 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.950 -3.852 -0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.739 -2.839 0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.487 -0.882 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.537 -1.850 -1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.782 -0.734 -0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.861 -2.416 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.844 -1.478 1.034 1.00 0.00 H new ATOM 308 N ARG A 24 -10.384 -0.164 -3.693 1.00 0.00 N ATOM 309 CA ARG A 24 -10.864 0.920 -4.542 1.00 0.00 C ATOM 310 C ARG A 24 -9.709 1.574 -5.295 1.00 0.00 C ATOM 311 O ARG A 24 -8.578 1.604 -4.811 1.00 0.00 O ATOM 312 CB ARG A 24 -11.598 1.967 -3.702 1.00 0.00 C ATOM 313 CG ARG A 24 -11.918 3.243 -4.464 1.00 0.00 C ATOM 314 CD ARG A 24 -12.760 4.194 -3.628 1.00 0.00 C ATOM 315 NE ARG A 24 -14.191 3.962 -3.810 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.897 4.479 -4.810 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.309 5.252 -5.712 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.195 4.222 -4.908 1.00 0.00 N ATOM 0 H ARG A 24 -9.703 0.121 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.556 0.498 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.526 1.535 -3.328 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.989 2.216 -2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.991 3.736 -4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.450 2.996 -5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.504 4.075 -2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.522 5.223 -3.899 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.674 3.371 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.311 5.452 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.854 5.647 -6.478 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.651 3.628 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.737 4.619 -5.676 1.00 0.00 H new ATOM 332 N ARG A 25 -10.003 2.095 -6.482 1.00 0.00 N ATOM 333 CA ARG A 25 -8.989 2.747 -7.302 1.00 0.00 C ATOM 334 C ARG A 25 -8.522 4.049 -6.657 1.00 0.00 C ATOM 335 O ARG A 25 -7.322 4.289 -6.518 1.00 0.00 O ATOM 336 CB ARG A 25 -9.538 3.027 -8.702 1.00 0.00 C ATOM 337 CG ARG A 25 -8.543 3.718 -9.620 1.00 0.00 C ATOM 338 CD ARG A 25 -8.864 3.462 -11.084 1.00 0.00 C ATOM 339 NE ARG A 25 -8.069 4.304 -11.974 1.00 0.00 N ATOM 340 CZ ARG A 25 -8.263 4.375 -13.286 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.220 3.657 -13.858 1.00 0.00 N ATOM 342 NH2 ARG A 25 -7.498 5.164 -14.029 1.00 0.00 N ATOM 0 H ARG A 25 -10.935 2.078 -6.897 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.135 2.075 -7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.846 2.086 -9.157 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.431 3.647 -8.616 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.552 4.791 -9.427 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.536 3.363 -9.400 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.680 2.413 -11.317 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.924 3.647 -11.261 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.324 4.868 -11.566 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.809 3.048 -13.290 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.367 3.714 -14.866 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.760 5.717 -13.593 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.648 5.218 -15.037 1.00 0.00 H new ATOM 356 N LEU A 26 -9.478 4.885 -6.267 1.00 0.00 N ATOM 357 CA LEU A 26 -9.165 6.163 -5.637 1.00 0.00 C ATOM 358 C LEU A 26 -8.130 5.986 -4.530 1.00 0.00 C ATOM 359 O LEU A 26 -7.209 6.791 -4.394 1.00 0.00 O ATOM 360 CB LEU A 26 -10.435 6.797 -5.067 1.00 0.00 C ATOM 361 CG LEU A 26 -10.404 8.315 -4.886 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.310 8.714 -3.907 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.202 9.008 -6.226 1.00 0.00 C ATOM 0 H LEU A 26 -10.475 4.701 -6.376 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.747 6.822 -6.398 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.268 6.546 -5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.643 6.340 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.363 8.632 -4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.303 9.798 -3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.499 8.247 -2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.343 8.384 -4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.183 10.088 -6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.258 8.685 -6.664 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.021 8.749 -6.897 1.00 0.00 H new ATOM 375 N ASP A 27 -8.287 4.927 -3.744 1.00 0.00 N ATOM 376 CA ASP A 27 -7.365 4.642 -2.651 1.00 0.00 C ATOM 377 C ASP A 27 -5.947 4.436 -3.177 1.00 0.00 C ATOM 378 O ASP A 27 -4.999 5.058 -2.696 1.00 0.00 O ATOM 379 CB ASP A 27 -7.821 3.403 -1.880 1.00 0.00 C ATOM 380 CG ASP A 27 -7.428 3.454 -0.417 1.00 0.00 C ATOM 381 OD1 ASP A 27 -7.205 4.570 0.098 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.343 2.379 0.213 1.00 0.00 O ATOM 0 H ASP A 27 -9.045 4.251 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.363 5.499 -1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.904 3.308 -1.959 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.388 2.514 -2.339 1.00 0.00 H new ATOM 387 N LEU A 28 -5.810 3.559 -4.165 1.00 0.00 N ATOM 388 CA LEU A 28 -4.508 3.270 -4.755 1.00 0.00 C ATOM 389 C LEU A 28 -3.913 4.517 -5.400 1.00 0.00 C ATOM 390 O LEU A 28 -2.734 4.822 -5.214 1.00 0.00 O ATOM 391 CB LEU A 28 -4.634 2.155 -5.796 1.00 0.00 C ATOM 392 CG LEU A 28 -3.464 2.011 -6.770 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.422 1.053 -6.216 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.958 1.537 -8.129 1.00 0.00 C ATOM 0 H LEU A 28 -6.584 3.036 -4.574 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.841 2.942 -3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.763 1.208 -5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.543 2.325 -6.373 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.998 2.988 -6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.597 0.964 -6.923 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.046 1.434 -5.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.874 0.074 -6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.112 1.440 -8.810 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.449 0.570 -8.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.667 2.261 -8.531 1.00 0.00 H new ATOM 406 N ASP A 29 -4.735 5.236 -6.156 1.00 0.00 N ATOM 407 CA ASP A 29 -4.291 6.453 -6.826 1.00 0.00 C ATOM 408 C ASP A 29 -3.523 7.353 -5.863 1.00 0.00 C ATOM 409 O ASP A 29 -2.584 8.045 -6.259 1.00 0.00 O ATOM 410 CB ASP A 29 -5.489 7.208 -7.404 1.00 0.00 C ATOM 411 CG ASP A 29 -5.072 8.402 -8.241 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.240 8.224 -9.154 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.577 9.514 -7.981 1.00 0.00 O ATOM 0 H ASP A 29 -5.713 4.997 -6.320 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.624 6.169 -7.640 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.082 6.528 -8.016 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.130 7.545 -6.589 1.00 0.00 H new ATOM 418 N PHE A 30 -3.928 7.340 -4.598 1.00 0.00 N ATOM 419 CA PHE A 30 -3.279 8.157 -3.579 1.00 0.00 C ATOM 420 C PHE A 30 -2.001 7.490 -3.080 1.00 0.00 C ATOM 421 O PHE A 30 -1.098 8.155 -2.571 1.00 0.00 O ATOM 422 CB PHE A 30 -4.232 8.400 -2.407 1.00 0.00 C ATOM 423 CG PHE A 30 -3.951 9.673 -1.660 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.816 9.795 -0.875 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.823 10.747 -1.742 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.554 10.964 -0.186 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.566 11.919 -1.057 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.431 12.027 -0.277 1.00 0.00 C ATOM 0 H PHE A 30 -4.703 6.773 -4.253 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.016 9.114 -4.029 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.256 8.426 -2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.166 7.560 -1.715 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.127 8.966 -0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.713 10.667 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.665 11.046 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.252 12.750 -1.131 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.230 12.942 0.261 1.00 0.00 H new ATOM 438 N HIS A 31 -1.931 6.171 -3.230 1.00 0.00 N ATOM 439 CA HIS A 31 -0.764 5.412 -2.794 1.00 0.00 C ATOM 440 C HIS A 31 0.428 5.678 -3.709 1.00 0.00 C ATOM 441 O HIS A 31 1.524 5.986 -3.240 1.00 0.00 O ATOM 442 CB HIS A 31 -1.080 3.917 -2.772 1.00 0.00 C ATOM 443 CG HIS A 31 0.118 3.047 -2.996 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.980 2.679 -1.985 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.595 2.471 -4.124 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.937 1.915 -2.482 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.726 1.774 -3.778 1.00 0.00 N ATOM 0 H HIS A 31 -2.669 5.606 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.507 5.736 -1.785 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.528 3.663 -1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.824 3.700 -3.538 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.893 2.953 -1.006 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.166 2.546 -5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.753 1.480 -1.923 1.00 0.00 H new ATOM 455 N GLN A 32 0.206 5.556 -5.013 1.00 0.00 N ATOM 456 CA GLN A 32 1.263 5.782 -5.992 1.00 0.00 C ATOM 457 C GLN A 32 2.061 7.036 -5.652 1.00 0.00 C ATOM 458 O GLN A 32 3.215 7.179 -6.058 1.00 0.00 O ATOM 459 CB GLN A 32 0.669 5.906 -7.396 1.00 0.00 C ATOM 460 CG GLN A 32 0.194 4.583 -7.975 1.00 0.00 C ATOM 461 CD GLN A 32 -0.818 4.764 -9.089 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.737 5.713 -9.869 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.780 3.852 -9.169 1.00 0.00 N ATOM 0 H GLN A 32 -0.696 5.302 -5.417 1.00 0.00 H new ATOM 0 HA GLN A 32 1.937 4.926 -5.965 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.169 6.602 -7.367 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.417 6.336 -8.061 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.052 4.028 -8.355 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.249 3.981 -7.181 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.809 3.081 -8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.490 3.922 -9.898 1.00 0.00 H new ATOM 472 N ARG A 33 1.440 7.943 -4.904 1.00 0.00 N ATOM 473 CA ARG A 33 2.092 9.186 -4.511 1.00 0.00 C ATOM 474 C ARG A 33 3.450 8.909 -3.873 1.00 0.00 C ATOM 475 O ARG A 33 4.419 9.630 -4.113 1.00 0.00 O ATOM 476 CB ARG A 33 1.207 9.964 -3.535 1.00 0.00 C ATOM 477 CG ARG A 33 -0.072 10.493 -4.162 1.00 0.00 C ATOM 478 CD ARG A 33 -0.871 11.332 -3.176 1.00 0.00 C ATOM 479 NE ARG A 33 -0.429 12.724 -3.158 1.00 0.00 N ATOM 480 CZ ARG A 33 -1.202 13.735 -2.777 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.447 13.510 -2.383 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.728 14.974 -2.788 1.00 0.00 N ATOM 0 H ARG A 33 0.486 7.840 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 33 2.247 9.786 -5.408 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.950 9.317 -2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.776 10.801 -3.130 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.173 11.094 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.681 9.658 -4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.928 11.291 -3.438 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.774 10.908 -2.177 1.00 0.00 H new ATOM 0 HE ARG A 33 0.525 12.931 -3.454 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.814 12.558 -2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.038 14.288 -2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.230 15.151 -3.089 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.322 15.750 -2.495 1.00 0.00 H new ATOM 496 N VAL A 34 3.513 7.860 -3.059 1.00 0.00 N ATOM 497 CA VAL A 34 4.752 7.488 -2.387 1.00 0.00 C ATOM 498 C VAL A 34 5.863 7.213 -3.395 1.00 0.00 C ATOM 499 O VAL A 34 7.016 7.587 -3.181 1.00 0.00 O ATOM 500 CB VAL A 34 4.558 6.243 -1.501 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.448 6.477 -0.487 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.261 5.021 -2.357 1.00 0.00 C ATOM 0 H VAL A 34 2.721 7.253 -2.849 1.00 0.00 H new ATOM 0 HA VAL A 34 5.037 8.332 -1.758 1.00 0.00 H new ATOM 0 HB VAL A 34 5.483 6.059 -0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.325 5.587 0.130 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.707 7.325 0.147 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.515 6.687 -1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.127 4.151 -1.715 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.351 5.192 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.093 4.844 -3.039 1.00 0.00 H new ATOM 512 N HIS A 35 5.507 6.557 -4.495 1.00 0.00 N ATOM 513 CA HIS A 35 6.474 6.232 -5.537 1.00 0.00 C ATOM 514 C HIS A 35 6.898 7.486 -6.295 1.00 0.00 C ATOM 515 O HIS A 35 8.059 7.631 -6.679 1.00 0.00 O ATOM 516 CB HIS A 35 5.883 5.210 -6.510 1.00 0.00 C ATOM 517 CG HIS A 35 5.612 3.876 -5.885 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.611 3.028 -5.458 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.445 3.246 -5.615 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.071 1.933 -4.954 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.757 2.040 -5.037 1.00 0.00 N ATOM 0 H HIS A 35 4.557 6.240 -4.688 1.00 0.00 H new ATOM 0 HA HIS A 35 7.354 5.802 -5.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.954 5.606 -6.920 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.569 5.078 -7.346 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.611 3.217 -5.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.453 3.622 -5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.612 1.093 -4.544 1.00 0.00 H new ATOM 529 N THR A 36 5.949 8.393 -6.508 1.00 0.00 N ATOM 530 CA THR A 36 6.223 9.634 -7.221 1.00 0.00 C ATOM 531 C THR A 36 7.003 10.609 -6.346 1.00 0.00 C ATOM 532 O THR A 36 6.419 11.393 -5.600 1.00 0.00 O ATOM 533 CB THR A 36 4.922 10.311 -7.691 1.00 0.00 C ATOM 534 OG1 THR A 36 4.113 10.656 -6.561 1.00 0.00 O ATOM 535 CG2 THR A 36 4.141 9.395 -8.620 1.00 0.00 C ATOM 0 H THR A 36 4.983 8.291 -6.196 1.00 0.00 H new ATOM 0 HA THR A 36 6.823 9.372 -8.093 1.00 0.00 H new ATOM 0 HB THR A 36 5.186 11.216 -8.237 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.677 10.722 -5.763 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.226 9.894 -8.939 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.749 9.159 -9.493 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.887 8.474 -8.095 1.00 0.00 H new ATOM 543 N GLY A 37 8.328 10.556 -6.444 1.00 0.00 N ATOM 544 CA GLY A 37 9.167 11.441 -5.657 1.00 0.00 C ATOM 545 C GLY A 37 9.757 12.566 -6.482 1.00 0.00 C ATOM 546 O GLY A 37 10.498 12.323 -7.434 1.00 0.00 O ATOM 0 H GLY A 37 8.835 9.916 -7.055 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.580 11.862 -4.841 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.974 10.864 -5.205 1.00 0.00 H new ATOM 550 N GLU A 38 9.428 13.802 -6.118 1.00 0.00 N ATOM 551 CA GLU A 38 9.929 14.968 -6.834 1.00 0.00 C ATOM 552 C GLU A 38 11.430 15.138 -6.615 1.00 0.00 C ATOM 553 O GLU A 38 12.149 15.605 -7.498 1.00 0.00 O ATOM 554 CB GLU A 38 9.191 16.229 -6.380 1.00 0.00 C ATOM 555 CG GLU A 38 9.392 16.557 -4.910 1.00 0.00 C ATOM 556 CD GLU A 38 8.882 17.937 -4.545 1.00 0.00 C ATOM 557 OE1 GLU A 38 8.915 18.831 -5.416 1.00 0.00 O ATOM 558 OE2 GLU A 38 8.450 18.124 -3.388 1.00 0.00 O ATOM 0 H GLU A 38 8.817 14.021 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 38 9.749 14.813 -7.898 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.528 17.073 -6.981 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.125 16.105 -6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.879 15.812 -4.302 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.453 16.490 -4.669 1.00 0.00 H new ATOM 565 N LYS A 39 11.895 14.756 -5.430 1.00 0.00 N ATOM 566 CA LYS A 39 13.310 14.864 -5.093 1.00 0.00 C ATOM 567 C LYS A 39 14.079 13.637 -5.572 1.00 0.00 C ATOM 568 O LYS A 39 13.601 12.507 -5.455 1.00 0.00 O ATOM 569 CB LYS A 39 13.483 15.029 -3.581 1.00 0.00 C ATOM 570 CG LYS A 39 14.913 15.322 -3.161 1.00 0.00 C ATOM 571 CD LYS A 39 14.966 16.032 -1.819 1.00 0.00 C ATOM 572 CE LYS A 39 14.881 17.541 -1.983 1.00 0.00 C ATOM 573 NZ LYS A 39 13.548 17.970 -2.491 1.00 0.00 N ATOM 0 H LYS A 39 11.313 14.369 -4.687 1.00 0.00 H new ATOM 0 HA LYS A 39 13.712 15.742 -5.598 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.839 15.838 -3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.146 14.119 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.474 14.389 -3.103 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.397 15.938 -3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.145 15.686 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.892 15.772 -1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.076 18.022 -1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.657 17.876 -2.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.457 19.002 -2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.456 17.703 -3.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.800 17.505 -1.938 1.00 0.00 H new ATOM 587 N LEU A 40 15.271 13.865 -6.110 1.00 0.00 N ATOM 588 CA LEU A 40 16.108 12.777 -6.606 1.00 0.00 C ATOM 589 C LEU A 40 16.114 11.606 -5.628 1.00 0.00 C ATOM 590 O LEU A 40 15.776 10.480 -5.991 1.00 0.00 O ATOM 591 CB LEU A 40 17.537 13.271 -6.837 1.00 0.00 C ATOM 592 CG LEU A 40 17.776 14.052 -8.130 1.00 0.00 C ATOM 593 CD1 LEU A 40 17.177 15.446 -8.030 1.00 0.00 C ATOM 594 CD2 LEU A 40 19.264 14.129 -8.439 1.00 0.00 C ATOM 0 H LEU A 40 15.681 14.793 -6.214 1.00 0.00 H new ATOM 0 HA LEU A 40 15.692 12.434 -7.553 1.00 0.00 H new ATOM 0 HB2 LEU A 40 17.822 13.903 -5.996 1.00 0.00 H new ATOM 0 HB3 LEU A 40 18.204 12.409 -6.828 1.00 0.00 H new ATOM 0 HG LEU A 40 17.283 13.525 -8.947 1.00 0.00 H new ATOM 0 HD11 LEU A 40 17.357 15.987 -8.959 1.00 0.00 H new ATOM 0 HD12 LEU A 40 16.104 15.369 -7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 40 17.641 15.983 -7.202 1.00 0.00 H new ATOM 0 HD21 LEU A 40 19.415 14.688 -9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 40 19.780 14.632 -7.621 1.00 0.00 H new ATOM 0 HD23 LEU A 40 19.664 13.122 -8.555 1.00 0.00 H new ATOM 606 N SER A 41 16.500 11.881 -4.386 1.00 0.00 N ATOM 607 CA SER A 41 16.552 10.851 -3.356 1.00 0.00 C ATOM 608 C SER A 41 15.605 11.183 -2.207 1.00 0.00 C ATOM 609 O SER A 41 14.900 12.191 -2.240 1.00 0.00 O ATOM 610 CB SER A 41 17.980 10.699 -2.828 1.00 0.00 C ATOM 611 OG SER A 41 18.751 9.866 -3.676 1.00 0.00 O ATOM 0 H SER A 41 16.781 12.809 -4.069 1.00 0.00 H new ATOM 0 HA SER A 41 16.236 9.909 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.449 11.680 -2.752 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.957 10.278 -1.823 1.00 0.00 H new ATOM 0 HG SER A 41 19.660 9.786 -3.318 1.00 0.00 H new ATOM 617 N GLY A 42 15.595 10.326 -1.190 1.00 0.00 N ATOM 618 CA GLY A 42 14.731 10.545 -0.044 1.00 0.00 C ATOM 619 C GLY A 42 15.084 9.649 1.127 1.00 0.00 C ATOM 620 O GLY A 42 15.563 10.107 2.164 1.00 0.00 O ATOM 0 H GLY A 42 16.169 9.485 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.801 11.588 0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.695 10.368 -0.334 1.00 0.00 H new ATOM 624 N PRO A 43 14.844 8.339 0.968 1.00 0.00 N ATOM 625 CA PRO A 43 15.130 7.349 2.011 1.00 0.00 C ATOM 626 C PRO A 43 16.627 7.149 2.224 1.00 0.00 C ATOM 627 O PRO A 43 17.236 6.263 1.623 1.00 0.00 O ATOM 628 CB PRO A 43 14.491 6.068 1.470 1.00 0.00 C ATOM 629 CG PRO A 43 14.470 6.250 -0.009 1.00 0.00 C ATOM 630 CD PRO A 43 14.274 7.723 -0.242 1.00 0.00 C ATOM 0 HA PRO A 43 14.743 7.657 2.982 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.069 5.188 1.752 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.485 5.930 1.866 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.401 5.904 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.664 5.673 -0.462 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.787 8.059 -1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.220 7.974 -0.362 1.00 0.00 H new ATOM 638 N SER A 44 17.214 7.977 3.082 1.00 0.00 N ATOM 639 CA SER A 44 18.641 7.892 3.372 1.00 0.00 C ATOM 640 C SER A 44 18.914 6.857 4.459 1.00 0.00 C ATOM 641 O SER A 44 19.662 5.902 4.249 1.00 0.00 O ATOM 642 CB SER A 44 19.176 9.257 3.806 1.00 0.00 C ATOM 643 OG SER A 44 20.484 9.146 4.340 1.00 0.00 O ATOM 0 H SER A 44 16.724 8.714 3.589 1.00 0.00 H new ATOM 0 HA SER A 44 19.154 7.581 2.462 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.184 9.936 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.511 9.691 4.552 1.00 0.00 H new ATOM 0 HG SER A 44 20.804 10.032 4.609 1.00 0.00 H new ATOM 649 N SER A 45 18.301 7.054 5.622 1.00 0.00 N ATOM 650 CA SER A 45 18.481 6.140 6.745 1.00 0.00 C ATOM 651 C SER A 45 17.286 5.200 6.876 1.00 0.00 C ATOM 652 O SER A 45 16.257 5.562 7.445 1.00 0.00 O ATOM 653 CB SER A 45 18.671 6.926 8.044 1.00 0.00 C ATOM 654 OG SER A 45 19.121 6.082 9.089 1.00 0.00 O ATOM 0 H SER A 45 17.676 7.837 5.811 1.00 0.00 H new ATOM 0 HA SER A 45 19.373 5.542 6.557 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.391 7.729 7.885 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.729 7.394 8.330 1.00 0.00 H new ATOM 0 HG SER A 45 19.236 6.608 9.908 1.00 0.00 H new ATOM 660 N GLY A 46 17.432 3.990 6.345 1.00 0.00 N ATOM 661 CA GLY A 46 16.359 3.016 6.413 1.00 0.00 C ATOM 662 C GLY A 46 16.859 1.624 6.746 1.00 0.00 C ATOM 663 O GLY A 46 17.698 1.486 7.634 1.00 0.00 O ATOM 0 H GLY A 46 18.274 3.667 5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.636 3.329 7.166 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.834 2.991 5.458 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.163 0.904 -5.041 1.00 0.00 ZN