USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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 29 HIS HE2 : A 29 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot 180:sc= 0.0652 USER MOD Set 1.2: A 5 SER OG : rot 99:sc= 0.0605 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 6 SER OG : rot 4:sc= 0.781 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0809 X(o=-0.081,f=-0.081) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.0125 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.362 USER MOD Single : A 27 SER OG : rot 169:sc= -0.986 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.05) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 157:sc= -0.0972 (180deg=-0.446) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.896 6.649 -11.163 1.00 0.00 N ATOM 2 CA GLY A 1 -11.073 5.634 -10.531 1.00 0.00 C ATOM 3 C GLY A 1 -11.859 4.386 -10.182 1.00 0.00 C ATOM 4 O GLY A 1 -11.471 3.277 -10.550 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.313 7.482 -11.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.301 6.269 -12.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.664 6.924 -10.518 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.253 5.369 -11.198 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.627 6.044 -9.625 1.00 0.00 H new ATOM 8 N SER A 2 -12.965 4.566 -9.468 1.00 0.00 N ATOM 9 CA SER A 2 -13.805 3.444 -9.063 1.00 0.00 C ATOM 10 C SER A 2 -15.272 3.857 -9.004 1.00 0.00 C ATOM 11 O SER A 2 -15.591 5.025 -8.779 1.00 0.00 O ATOM 12 CB SER A 2 -13.358 2.910 -7.701 1.00 0.00 C ATOM 13 OG SER A 2 -13.849 1.599 -7.481 1.00 0.00 O ATOM 0 H SER A 2 -13.301 5.478 -9.158 1.00 0.00 H new ATOM 0 HA SER A 2 -13.698 2.655 -9.807 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.269 2.908 -7.647 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.715 3.572 -6.912 1.00 0.00 H new ATOM 0 HG SER A 2 -13.548 1.280 -6.605 1.00 0.00 H new ATOM 19 N SER A 3 -16.161 2.890 -9.207 1.00 0.00 N ATOM 20 CA SER A 3 -17.596 3.153 -9.181 1.00 0.00 C ATOM 21 C SER A 3 -18.146 3.023 -7.764 1.00 0.00 C ATOM 22 O SER A 3 -19.351 2.878 -7.565 1.00 0.00 O ATOM 23 CB SER A 3 -18.329 2.189 -10.116 1.00 0.00 C ATOM 24 OG SER A 3 -18.362 0.880 -9.575 1.00 0.00 O ATOM 0 H SER A 3 -15.914 1.918 -9.391 1.00 0.00 H new ATOM 0 HA SER A 3 -17.760 4.175 -9.523 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.346 2.543 -10.283 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.834 2.172 -11.087 1.00 0.00 H new ATOM 0 HG SER A 3 -18.837 0.284 -10.190 1.00 0.00 H new ATOM 30 N GLY A 4 -17.252 3.075 -6.782 1.00 0.00 N ATOM 31 CA GLY A 4 -17.666 2.961 -5.395 1.00 0.00 C ATOM 32 C GLY A 4 -18.202 1.583 -5.061 1.00 0.00 C ATOM 33 O GLY A 4 -19.264 1.453 -4.453 1.00 0.00 O ATOM 0 H GLY A 4 -16.249 3.194 -6.921 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.819 3.185 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.433 3.706 -5.186 1.00 0.00 H new ATOM 37 N SER A 5 -17.467 0.551 -5.462 1.00 0.00 N ATOM 38 CA SER A 5 -17.878 -0.825 -5.207 1.00 0.00 C ATOM 39 C SER A 5 -16.937 -1.497 -4.211 1.00 0.00 C ATOM 40 O SER A 5 -15.930 -0.918 -3.804 1.00 0.00 O ATOM 41 CB SER A 5 -17.908 -1.621 -6.513 1.00 0.00 C ATOM 42 OG SER A 5 -19.058 -1.303 -7.278 1.00 0.00 O ATOM 0 H SER A 5 -16.584 0.641 -5.965 1.00 0.00 H new ATOM 0 HA SER A 5 -18.880 -0.805 -4.778 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.011 -1.407 -7.094 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.898 -2.688 -6.292 1.00 0.00 H new ATOM 0 HG SER A 5 -18.820 -0.654 -7.973 1.00 0.00 H new ATOM 48 N SER A 6 -17.275 -2.722 -3.822 1.00 0.00 N ATOM 49 CA SER A 6 -16.464 -3.473 -2.870 1.00 0.00 C ATOM 50 C SER A 6 -15.771 -4.647 -3.555 1.00 0.00 C ATOM 51 O SER A 6 -16.423 -5.569 -4.042 1.00 0.00 O ATOM 52 CB SER A 6 -17.331 -3.980 -1.717 1.00 0.00 C ATOM 53 OG SER A 6 -18.172 -5.040 -2.138 1.00 0.00 O ATOM 0 H SER A 6 -18.105 -3.216 -4.151 1.00 0.00 H new ATOM 0 HA SER A 6 -15.701 -2.804 -2.473 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.693 -4.320 -0.901 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.938 -3.163 -1.328 1.00 0.00 H new ATOM 0 HG SER A 6 -17.969 -5.268 -3.069 1.00 0.00 H new ATOM 59 N GLY A 7 -14.442 -4.606 -3.587 1.00 0.00 N ATOM 60 CA GLY A 7 -13.682 -5.671 -4.213 1.00 0.00 C ATOM 61 C GLY A 7 -13.771 -6.976 -3.447 1.00 0.00 C ATOM 62 O GLY A 7 -13.686 -6.990 -2.218 1.00 0.00 O ATOM 0 H GLY A 7 -13.879 -3.854 -3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.046 -5.824 -5.229 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.637 -5.370 -4.291 1.00 0.00 H new ATOM 66 N LYS A 8 -13.946 -8.075 -4.172 1.00 0.00 N ATOM 67 CA LYS A 8 -14.048 -9.392 -3.553 1.00 0.00 C ATOM 68 C LYS A 8 -12.835 -9.675 -2.673 1.00 0.00 C ATOM 69 O LYS A 8 -12.973 -10.089 -1.522 1.00 0.00 O ATOM 70 CB LYS A 8 -14.176 -10.474 -4.628 1.00 0.00 C ATOM 71 CG LYS A 8 -14.561 -11.836 -4.076 1.00 0.00 C ATOM 72 CD LYS A 8 -14.614 -12.887 -5.173 1.00 0.00 C ATOM 73 CE LYS A 8 -15.885 -12.765 -6.000 1.00 0.00 C ATOM 74 NZ LYS A 8 -15.787 -13.519 -7.281 1.00 0.00 N ATOM 0 H LYS A 8 -14.020 -8.080 -5.189 1.00 0.00 H new ATOM 0 HA LYS A 8 -14.940 -9.404 -2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.923 -10.163 -5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.228 -10.561 -5.159 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.841 -12.138 -3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -15.533 -11.770 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.745 -12.781 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.561 -13.881 -4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.731 -13.138 -5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.082 -11.714 -6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.672 -13.411 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.995 -13.147 -7.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.625 -14.526 -7.079 1.00 0.00 H new ATOM 88 N LYS A 9 -11.646 -9.448 -3.221 1.00 0.00 N ATOM 89 CA LYS A 9 -10.408 -9.676 -2.485 1.00 0.00 C ATOM 90 C LYS A 9 -9.957 -8.405 -1.772 1.00 0.00 C ATOM 91 O LYS A 9 -10.023 -7.302 -2.316 1.00 0.00 O ATOM 92 CB LYS A 9 -9.308 -10.158 -3.434 1.00 0.00 C ATOM 93 CG LYS A 9 -7.911 -9.742 -3.008 1.00 0.00 C ATOM 94 CD LYS A 9 -6.847 -10.379 -3.886 1.00 0.00 C ATOM 95 CE LYS A 9 -5.454 -10.179 -3.308 1.00 0.00 C ATOM 96 NZ LYS A 9 -4.876 -8.863 -3.699 1.00 0.00 N ATOM 0 H LYS A 9 -11.514 -9.106 -4.173 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.596 -10.445 -1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.349 -11.245 -3.502 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.505 -9.768 -4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.823 -8.657 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.746 -10.028 -1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.050 -11.445 -3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.893 -9.947 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.498 -10.248 -2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.799 -10.980 -3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.927 -8.764 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.810 -8.807 -4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.487 -8.098 -3.349 1.00 0.00 H new ATOM 110 N PRO A 10 -9.486 -8.560 -0.526 1.00 0.00 N ATOM 111 CA PRO A 10 -9.012 -7.436 0.287 1.00 0.00 C ATOM 112 C PRO A 10 -7.707 -6.849 -0.239 1.00 0.00 C ATOM 113 O PRO A 10 -7.028 -7.460 -1.066 1.00 0.00 O ATOM 114 CB PRO A 10 -8.800 -8.061 1.668 1.00 0.00 C ATOM 115 CG PRO A 10 -8.553 -9.505 1.395 1.00 0.00 C ATOM 116 CD PRO A 10 -9.378 -9.845 0.185 1.00 0.00 C ATOM 0 HA PRO A 10 -9.718 -6.605 0.284 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.955 -7.605 2.184 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.674 -7.922 2.304 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.495 -9.692 1.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.841 -10.118 2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.896 -10.605 -0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.358 -10.234 0.463 1.00 0.00 H new ATOM 124 N LEU A 11 -7.360 -5.661 0.245 1.00 0.00 N ATOM 125 CA LEU A 11 -6.134 -4.992 -0.176 1.00 0.00 C ATOM 126 C LEU A 11 -5.039 -5.152 0.873 1.00 0.00 C ATOM 127 O LEU A 11 -5.044 -4.472 1.900 1.00 0.00 O ATOM 128 CB LEU A 11 -6.402 -3.507 -0.429 1.00 0.00 C ATOM 129 CG LEU A 11 -7.691 -3.176 -1.181 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.897 -1.671 -1.250 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.663 -3.777 -2.578 1.00 0.00 C ATOM 0 H LEU A 11 -7.910 -5.142 0.929 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.794 -5.456 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.424 -2.993 0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.562 -3.097 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.529 -3.612 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.819 -1.454 -1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.963 -1.266 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.056 -1.212 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.589 -3.531 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.816 -3.371 -3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.564 -4.860 -2.506 1.00 0.00 H new ATOM 143 N VAL A 12 -4.098 -6.053 0.607 1.00 0.00 N ATOM 144 CA VAL A 12 -2.994 -6.300 1.526 1.00 0.00 C ATOM 145 C VAL A 12 -1.653 -5.985 0.872 1.00 0.00 C ATOM 146 O VAL A 12 -1.391 -6.393 -0.260 1.00 0.00 O ATOM 147 CB VAL A 12 -2.984 -7.761 2.012 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.326 -8.706 0.871 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.634 -8.111 2.620 1.00 0.00 C ATOM 0 H VAL A 12 -4.079 -6.624 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.142 -5.641 2.382 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.744 -7.874 2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.314 -9.734 1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.318 -8.468 0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.592 -8.594 0.073 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.645 -9.147 2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.853 -7.982 1.871 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.436 -7.455 3.467 1.00 0.00 H new ATOM 159 N CYS A 13 -0.807 -5.256 1.591 1.00 0.00 N ATOM 160 CA CYS A 13 0.508 -4.885 1.082 1.00 0.00 C ATOM 161 C CYS A 13 1.321 -6.124 0.721 1.00 0.00 C ATOM 162 O CYS A 13 1.672 -6.923 1.589 1.00 0.00 O ATOM 163 CB CYS A 13 1.262 -4.050 2.118 1.00 0.00 C ATOM 164 SG CYS A 13 2.832 -3.351 1.511 1.00 0.00 S ATOM 0 H CYS A 13 -1.009 -4.910 2.529 1.00 0.00 H new ATOM 0 HA CYS A 13 0.366 -4.290 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.618 -3.235 2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.466 -4.671 2.990 1.00 0.00 H new ATOM 169 N ASN A 14 1.617 -6.278 -0.565 1.00 0.00 N ATOM 170 CA ASN A 14 2.389 -7.420 -1.041 1.00 0.00 C ATOM 171 C ASN A 14 3.856 -7.289 -0.645 1.00 0.00 C ATOM 172 O ASN A 14 4.681 -8.133 -0.992 1.00 0.00 O ATOM 173 CB ASN A 14 2.269 -7.545 -2.561 1.00 0.00 C ATOM 174 CG ASN A 14 2.680 -8.916 -3.063 1.00 0.00 C ATOM 175 OD1 ASN A 14 3.762 -9.085 -3.625 1.00 0.00 O ATOM 176 ND2 ASN A 14 1.815 -9.903 -2.861 1.00 0.00 N ATOM 0 H ASN A 14 1.334 -5.626 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 14 1.985 -8.319 -0.576 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.240 -7.346 -2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.891 -6.786 -3.035 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.036 -10.847 -3.176 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.929 -9.717 -2.390 1.00 0.00 H new ATOM 183 N GLU A 15 4.173 -6.224 0.086 1.00 0.00 N ATOM 184 CA GLU A 15 5.541 -5.983 0.530 1.00 0.00 C ATOM 185 C GLU A 15 5.749 -6.491 1.953 1.00 0.00 C ATOM 186 O GLU A 15 6.741 -7.158 2.248 1.00 0.00 O ATOM 187 CB GLU A 15 5.868 -4.490 0.457 1.00 0.00 C ATOM 188 CG GLU A 15 5.487 -3.847 -0.867 1.00 0.00 C ATOM 189 CD GLU A 15 5.952 -2.407 -0.971 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.089 -2.184 -1.436 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.179 -1.505 -0.588 1.00 0.00 O ATOM 0 H GLU A 15 3.502 -5.516 0.383 1.00 0.00 H new ATOM 0 HA GLU A 15 6.212 -6.528 -0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.350 -3.973 1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.936 -4.352 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.919 -4.424 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.404 -3.885 -0.987 1.00 0.00 H new ATOM 198 N CYS A 16 4.806 -6.170 2.833 1.00 0.00 N ATOM 199 CA CYS A 16 4.884 -6.592 4.227 1.00 0.00 C ATOM 200 C CYS A 16 3.816 -7.636 4.540 1.00 0.00 C ATOM 201 O CYS A 16 4.058 -8.581 5.289 1.00 0.00 O ATOM 202 CB CYS A 16 4.724 -5.388 5.156 1.00 0.00 C ATOM 203 SG CYS A 16 3.146 -4.499 4.955 1.00 0.00 S ATOM 0 H CYS A 16 3.979 -5.619 2.605 1.00 0.00 H new ATOM 0 HA CYS A 16 5.864 -7.040 4.390 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.810 -5.726 6.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.545 -4.694 4.978 1.00 0.00 H new ATOM 208 N GLY A 17 2.634 -7.457 3.959 1.00 0.00 N ATOM 209 CA GLY A 17 1.546 -8.391 4.188 1.00 0.00 C ATOM 210 C GLY A 17 0.515 -7.853 5.160 1.00 0.00 C ATOM 211 O GLY A 17 0.020 -8.582 6.020 1.00 0.00 O ATOM 0 H GLY A 17 2.410 -6.683 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.061 -8.619 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.950 -9.327 4.573 1.00 0.00 H new ATOM 215 N LYS A 18 0.190 -6.571 5.026 1.00 0.00 N ATOM 216 CA LYS A 18 -0.789 -5.934 5.899 1.00 0.00 C ATOM 217 C LYS A 18 -2.058 -5.583 5.129 1.00 0.00 C ATOM 218 O LYS A 18 -2.005 -4.915 4.096 1.00 0.00 O ATOM 219 CB LYS A 18 -0.196 -4.672 6.529 1.00 0.00 C ATOM 220 CG LYS A 18 -1.216 -3.825 7.270 1.00 0.00 C ATOM 221 CD LYS A 18 -0.564 -2.628 7.942 1.00 0.00 C ATOM 222 CE LYS A 18 -1.584 -1.787 8.694 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.137 -0.375 8.845 1.00 0.00 N ATOM 0 H LYS A 18 0.591 -5.953 4.321 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.048 -6.639 6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.596 -4.959 7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.266 -4.069 5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.980 -3.481 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.720 -4.434 8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.206 -2.972 8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.067 -2.014 7.191 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.536 -1.812 8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.756 -2.220 9.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.636 0.063 9.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.112 -0.352 9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.350 0.152 7.974 1.00 0.00 H new ATOM 237 N THR A 19 -3.199 -6.035 5.639 1.00 0.00 N ATOM 238 CA THR A 19 -4.481 -5.768 5.000 1.00 0.00 C ATOM 239 C THR A 19 -5.029 -4.407 5.413 1.00 0.00 C ATOM 240 O THR A 19 -4.800 -3.948 6.532 1.00 0.00 O ATOM 241 CB THR A 19 -5.518 -6.853 5.347 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.792 -6.837 6.752 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.019 -8.230 4.937 1.00 0.00 C ATOM 0 H THR A 19 -3.261 -6.588 6.494 1.00 0.00 H new ATOM 0 HA THR A 19 -4.305 -5.774 3.924 1.00 0.00 H new ATOM 0 HB THR A 19 -6.434 -6.638 4.797 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.453 -7.528 6.964 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.768 -8.979 5.192 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.840 -8.247 3.862 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.090 -8.452 5.463 1.00 0.00 H new ATOM 251 N PHE A 20 -5.753 -3.765 4.503 1.00 0.00 N ATOM 252 CA PHE A 20 -6.334 -2.455 4.773 1.00 0.00 C ATOM 253 C PHE A 20 -7.821 -2.438 4.433 1.00 0.00 C ATOM 254 O PHE A 20 -8.307 -3.285 3.682 1.00 0.00 O ATOM 255 CB PHE A 20 -5.604 -1.375 3.971 1.00 0.00 C ATOM 256 CG PHE A 20 -4.156 -1.227 4.343 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.212 -2.127 3.877 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.740 -0.188 5.161 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.879 -1.994 4.218 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.409 -0.050 5.504 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.477 -0.954 5.033 1.00 0.00 C ATOM 0 H PHE A 20 -5.952 -4.130 3.572 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.221 -2.248 5.837 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.676 -1.611 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.108 -0.420 4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.521 -2.942 3.240 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.464 0.521 5.534 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.153 -2.702 3.848 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.097 0.765 6.141 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.436 -0.848 5.301 1.00 0.00 H new ATOM 271 N ARG A 21 -8.539 -1.469 4.992 1.00 0.00 N ATOM 272 CA ARG A 21 -9.971 -1.343 4.750 1.00 0.00 C ATOM 273 C ARG A 21 -10.240 -0.546 3.477 1.00 0.00 C ATOM 274 O ARG A 21 -10.966 -0.999 2.593 1.00 0.00 O ATOM 275 CB ARG A 21 -10.653 -0.666 5.941 1.00 0.00 C ATOM 276 CG ARG A 21 -12.164 -0.827 5.949 1.00 0.00 C ATOM 277 CD ARG A 21 -12.776 -0.281 7.230 1.00 0.00 C ATOM 278 NE ARG A 21 -12.795 -1.280 8.296 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.620 -2.321 8.312 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.487 -2.500 7.325 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.578 -3.187 9.316 1.00 0.00 N ATOM 0 H ARG A 21 -8.152 -0.760 5.615 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.382 -2.345 4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.247 -1.079 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.409 0.396 5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.591 -0.308 5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.419 -1.881 5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.210 0.590 7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.793 0.056 7.031 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.139 -1.172 9.070 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.522 -1.837 6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.119 -3.300 7.340 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.912 -3.054 10.077 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.212 -3.986 9.327 1.00 0.00 H new ATOM 295 N GLN A 22 -9.649 0.641 3.392 1.00 0.00 N ATOM 296 CA GLN A 22 -9.825 1.500 2.228 1.00 0.00 C ATOM 297 C GLN A 22 -8.705 1.283 1.216 1.00 0.00 C ATOM 298 O GLN A 22 -7.718 0.607 1.504 1.00 0.00 O ATOM 299 CB GLN A 22 -9.867 2.969 2.653 1.00 0.00 C ATOM 300 CG GLN A 22 -11.157 3.363 3.355 1.00 0.00 C ATOM 301 CD GLN A 22 -11.345 4.865 3.430 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.223 5.426 2.773 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.519 5.526 4.233 1.00 0.00 N ATOM 0 H GLN A 22 -9.044 1.030 4.116 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.772 1.239 1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.026 3.171 3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.736 3.597 1.772 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -12.003 2.921 2.828 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.158 2.950 4.364 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.806 5.021 4.759 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.598 6.539 4.324 1.00 0.00 H new ATOM 312 N SER A 23 -8.866 1.861 0.030 1.00 0.00 N ATOM 313 CA SER A 23 -7.869 1.727 -1.027 1.00 0.00 C ATOM 314 C SER A 23 -6.706 2.687 -0.801 1.00 0.00 C ATOM 315 O SER A 23 -5.541 2.310 -0.930 1.00 0.00 O ATOM 316 CB SER A 23 -8.506 1.991 -2.393 1.00 0.00 C ATOM 317 OG SER A 23 -7.720 1.440 -3.436 1.00 0.00 O ATOM 0 H SER A 23 -9.676 2.426 -0.223 1.00 0.00 H new ATOM 0 HA SER A 23 -7.485 0.707 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.507 1.560 -2.421 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.617 3.065 -2.545 1.00 0.00 H new ATOM 0 HG SER A 23 -8.149 1.620 -4.299 1.00 0.00 H new ATOM 323 N SER A 24 -7.030 3.932 -0.464 1.00 0.00 N ATOM 324 CA SER A 24 -6.013 4.948 -0.223 1.00 0.00 C ATOM 325 C SER A 24 -5.128 4.563 0.958 1.00 0.00 C ATOM 326 O SER A 24 -3.928 4.842 0.965 1.00 0.00 O ATOM 327 CB SER A 24 -6.670 6.305 0.038 1.00 0.00 C ATOM 328 OG SER A 24 -7.639 6.212 1.069 1.00 0.00 O ATOM 0 H SER A 24 -7.989 4.261 -0.352 1.00 0.00 H new ATOM 0 HA SER A 24 -5.388 5.019 -1.113 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.909 7.034 0.315 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.140 6.667 -0.876 1.00 0.00 H new ATOM 0 HG SER A 24 -8.043 7.092 1.218 1.00 0.00 H new ATOM 334 N CYS A 25 -5.728 3.921 1.954 1.00 0.00 N ATOM 335 CA CYS A 25 -4.995 3.497 3.142 1.00 0.00 C ATOM 336 C CYS A 25 -3.796 2.635 2.762 1.00 0.00 C ATOM 337 O CYS A 25 -2.661 2.933 3.135 1.00 0.00 O ATOM 338 CB CYS A 25 -5.917 2.723 4.085 1.00 0.00 C ATOM 339 SG CYS A 25 -5.492 2.892 5.835 1.00 0.00 S ATOM 0 H CYS A 25 -6.720 3.683 1.963 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.631 4.389 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.941 3.065 3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.891 1.667 3.816 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.329 2.204 6.553 1.00 0.00 H new ATOM 345 N LEU A 26 -4.055 1.564 2.020 1.00 0.00 N ATOM 346 CA LEU A 26 -2.997 0.657 1.590 1.00 0.00 C ATOM 347 C LEU A 26 -1.961 1.390 0.744 1.00 0.00 C ATOM 348 O LEU A 26 -0.772 1.388 1.062 1.00 0.00 O ATOM 349 CB LEU A 26 -3.589 -0.509 0.796 1.00 0.00 C ATOM 350 CG LEU A 26 -2.596 -1.338 -0.019 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.712 -2.168 0.899 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.332 -2.233 -1.005 1.00 0.00 C ATOM 0 H LEU A 26 -4.989 1.303 1.704 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.502 0.268 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.101 -1.173 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.345 -0.114 0.117 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.960 -0.656 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.012 -2.751 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.157 -1.507 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.332 -2.841 1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.610 -2.816 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.993 -2.907 -0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.921 -1.618 -1.685 1.00 0.00 H new ATOM 364 N SER A 27 -2.421 2.017 -0.334 1.00 0.00 N ATOM 365 CA SER A 27 -1.534 2.753 -1.227 1.00 0.00 C ATOM 366 C SER A 27 -0.672 3.739 -0.445 1.00 0.00 C ATOM 367 O SER A 27 0.557 3.658 -0.463 1.00 0.00 O ATOM 368 CB SER A 27 -2.348 3.499 -2.287 1.00 0.00 C ATOM 369 OG SER A 27 -3.329 4.327 -1.687 1.00 0.00 O ATOM 0 H SER A 27 -3.403 2.030 -0.610 1.00 0.00 H new ATOM 0 HA SER A 27 -0.878 2.036 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.682 4.105 -2.901 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.830 2.782 -2.951 1.00 0.00 H new ATOM 0 HG SER A 27 -3.714 4.922 -2.364 1.00 0.00 H new ATOM 375 N LYS A 28 -1.324 4.670 0.243 1.00 0.00 N ATOM 376 CA LYS A 28 -0.620 5.673 1.033 1.00 0.00 C ATOM 377 C LYS A 28 0.352 5.013 2.007 1.00 0.00 C ATOM 378 O LYS A 28 1.226 5.673 2.569 1.00 0.00 O ATOM 379 CB LYS A 28 -1.619 6.540 1.803 1.00 0.00 C ATOM 380 CG LYS A 28 -2.223 7.657 0.969 1.00 0.00 C ATOM 381 CD LYS A 28 -1.246 8.807 0.788 1.00 0.00 C ATOM 382 CE LYS A 28 -1.748 9.808 -0.241 1.00 0.00 C ATOM 383 NZ LYS A 28 -0.628 10.484 -0.951 1.00 0.00 N ATOM 0 H LYS A 28 -2.340 4.751 0.269 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.052 6.304 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.421 5.906 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.119 6.974 2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.513 7.268 -0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.131 8.022 1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.094 9.310 1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.277 8.417 0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.381 9.297 -0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.369 10.556 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.012 11.158 -1.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.038 10.993 -0.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.050 9.773 -1.444 1.00 0.00 H new ATOM 397 N HIS A 29 0.194 3.708 2.200 1.00 0.00 N ATOM 398 CA HIS A 29 1.059 2.959 3.105 1.00 0.00 C ATOM 399 C HIS A 29 2.205 2.302 2.340 1.00 0.00 C ATOM 400 O HIS A 29 3.332 2.235 2.831 1.00 0.00 O ATOM 401 CB HIS A 29 0.254 1.896 3.852 1.00 0.00 C ATOM 402 CG HIS A 29 1.050 0.676 4.200 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.605 0.469 5.445 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.381 -0.406 3.457 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.245 -0.687 5.453 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.124 -1.238 4.258 1.00 0.00 N ATOM 0 H HIS A 29 -0.524 3.147 1.742 1.00 0.00 H new ATOM 0 HA HIS A 29 1.480 3.658 3.827 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.146 2.332 4.767 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.599 1.601 3.240 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.533 1.108 6.236 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.111 -0.582 2.426 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.776 -1.109 6.293 1.00 0.00 H new ATOM 414 N GLN A 30 1.908 1.819 1.138 1.00 0.00 N ATOM 415 CA GLN A 30 2.913 1.166 0.308 1.00 0.00 C ATOM 416 C GLN A 30 4.080 2.107 0.026 1.00 0.00 C ATOM 417 O GLN A 30 5.209 1.664 -0.188 1.00 0.00 O ATOM 418 CB GLN A 30 2.291 0.697 -1.008 1.00 0.00 C ATOM 419 CG GLN A 30 1.253 -0.400 -0.833 1.00 0.00 C ATOM 420 CD GLN A 30 1.040 -1.209 -2.098 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.967 -0.657 -3.196 1.00 0.00 O ATOM 422 NE2 GLN A 30 0.938 -2.524 -1.950 1.00 0.00 N ATOM 0 H GLN A 30 0.980 1.868 0.717 1.00 0.00 H new ATOM 0 HA GLN A 30 3.291 0.300 0.852 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.827 1.549 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.082 0.336 -1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.566 -1.066 -0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.306 0.046 -0.528 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.004 -2.939 -1.021 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.793 -3.119 -2.766 1.00 0.00 H new ATOM 431 N ARG A 31 3.800 3.406 0.026 1.00 0.00 N ATOM 432 CA ARG A 31 4.826 4.409 -0.231 1.00 0.00 C ATOM 433 C ARG A 31 5.948 4.316 0.799 1.00 0.00 C ATOM 434 O ARG A 31 7.052 4.815 0.576 1.00 0.00 O ATOM 435 CB ARG A 31 4.216 5.811 -0.212 1.00 0.00 C ATOM 436 CG ARG A 31 3.301 6.060 0.976 1.00 0.00 C ATOM 437 CD ARG A 31 3.214 7.541 1.311 1.00 0.00 C ATOM 438 NE ARG A 31 4.365 7.996 2.085 1.00 0.00 N ATOM 439 CZ ARG A 31 5.446 8.546 1.542 1.00 0.00 C ATOM 440 NH1 ARG A 31 5.521 8.709 0.228 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.453 8.934 2.313 1.00 0.00 N ATOM 0 H ARG A 31 2.871 3.789 0.201 1.00 0.00 H new ATOM 0 HA ARG A 31 5.246 4.217 -1.218 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.019 6.548 -0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.653 5.966 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.305 5.676 0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.670 5.511 1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.147 8.118 0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.300 7.732 1.874 1.00 0.00 H new ATOM 0 HE ARG A 31 4.338 7.886 3.099 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.748 8.412 -0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.352 9.131 -0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.398 8.810 3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.282 9.356 1.895 1.00 0.00 H new ATOM 455 N ILE A 32 5.657 3.677 1.927 1.00 0.00 N ATOM 456 CA ILE A 32 6.640 3.519 2.991 1.00 0.00 C ATOM 457 C ILE A 32 7.765 2.582 2.565 1.00 0.00 C ATOM 458 O ILE A 32 8.917 2.756 2.963 1.00 0.00 O ATOM 459 CB ILE A 32 5.994 2.975 4.279 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.813 1.459 4.184 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.658 3.659 4.531 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.272 0.835 5.451 1.00 0.00 C ATOM 0 H ILE A 32 4.748 3.260 2.127 1.00 0.00 H new ATOM 0 HA ILE A 32 7.050 4.509 3.191 1.00 0.00 H new ATOM 0 HB ILE A 32 6.655 3.191 5.119 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.137 1.233 3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.772 1.001 3.944 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.214 3.264 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.813 4.733 4.638 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.989 3.471 3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.169 -0.241 5.311 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.959 1.030 6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.298 1.266 5.681 1.00 0.00 H new ATOM 474 N HIS A 33 7.423 1.587 1.752 1.00 0.00 N ATOM 475 CA HIS A 33 8.405 0.622 1.270 1.00 0.00 C ATOM 476 C HIS A 33 9.086 1.129 0.002 1.00 0.00 C ATOM 477 O HIS A 33 10.302 1.008 -0.152 1.00 0.00 O ATOM 478 CB HIS A 33 7.737 -0.726 1.000 1.00 0.00 C ATOM 479 CG HIS A 33 6.918 -1.229 2.149 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.471 -1.664 3.334 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.578 -1.363 2.289 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.508 -2.045 4.154 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.349 -1.872 3.543 1.00 0.00 N ATOM 0 H HIS A 33 6.474 1.428 1.414 1.00 0.00 H new ATOM 0 HA HIS A 33 9.163 0.494 2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.099 -0.636 0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.505 -1.462 0.762 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.469 -1.688 3.545 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.829 -1.116 1.551 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.644 -2.432 5.153 1.00 0.00 H new ATOM 491 N SER A 34 8.295 1.694 -0.904 1.00 0.00 N ATOM 492 CA SER A 34 8.821 2.214 -2.161 1.00 0.00 C ATOM 493 C SER A 34 10.164 2.905 -1.943 1.00 0.00 C ATOM 494 O SER A 34 11.181 2.499 -2.504 1.00 0.00 O ATOM 495 CB SER A 34 7.827 3.194 -2.787 1.00 0.00 C ATOM 496 OG SER A 34 8.402 3.866 -3.895 1.00 0.00 O ATOM 0 H SER A 34 7.287 1.804 -0.791 1.00 0.00 H new ATOM 0 HA SER A 34 8.970 1.374 -2.840 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.934 2.657 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.510 3.922 -2.040 1.00 0.00 H new ATOM 0 HG SER A 34 7.746 4.485 -4.278 1.00 0.00 H new ATOM 502 N GLY A 35 10.159 3.952 -1.124 1.00 0.00 N ATOM 503 CA GLY A 35 11.381 4.683 -0.846 1.00 0.00 C ATOM 504 C GLY A 35 11.119 6.022 -0.186 1.00 0.00 C ATOM 505 O GLY A 35 10.722 6.979 -0.849 1.00 0.00 O ATOM 0 H GLY A 35 9.330 4.307 -0.648 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.021 4.082 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.926 4.841 -1.777 1.00 0.00 H new ATOM 509 N GLU A 36 11.340 6.089 1.123 1.00 0.00 N ATOM 510 CA GLU A 36 11.122 7.321 1.872 1.00 0.00 C ATOM 511 C GLU A 36 12.347 8.228 1.795 1.00 0.00 C ATOM 512 O GLU A 36 13.440 7.787 1.441 1.00 0.00 O ATOM 513 CB GLU A 36 10.799 7.005 3.333 1.00 0.00 C ATOM 514 CG GLU A 36 12.012 6.593 4.150 1.00 0.00 C ATOM 515 CD GLU A 36 12.209 5.090 4.185 1.00 0.00 C ATOM 516 OE1 GLU A 36 12.101 4.452 3.117 1.00 0.00 O ATOM 517 OE2 GLU A 36 12.471 4.552 5.281 1.00 0.00 O ATOM 0 H GLU A 36 11.670 5.305 1.686 1.00 0.00 H new ATOM 0 HA GLU A 36 10.276 7.843 1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 36 10.342 7.881 3.793 1.00 0.00 H new ATOM 0 HB3 GLU A 36 10.059 6.205 3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 36 12.903 7.063 3.733 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.903 6.965 5.169 1.00 0.00 H new ATOM 524 N LYS A 37 12.155 9.500 2.128 1.00 0.00 N ATOM 525 CA LYS A 37 13.242 10.472 2.098 1.00 0.00 C ATOM 526 C LYS A 37 14.147 10.313 3.315 1.00 0.00 C ATOM 527 O LYS A 37 13.686 10.161 4.446 1.00 0.00 O ATOM 528 CB LYS A 37 12.681 11.895 2.049 1.00 0.00 C ATOM 529 CG LYS A 37 12.113 12.278 0.693 1.00 0.00 C ATOM 530 CD LYS A 37 10.639 11.927 0.586 1.00 0.00 C ATOM 531 CE LYS A 37 9.762 13.005 1.205 1.00 0.00 C ATOM 532 NZ LYS A 37 9.819 14.277 0.434 1.00 0.00 N ATOM 0 H LYS A 37 11.256 9.882 2.422 1.00 0.00 H new ATOM 0 HA LYS A 37 13.833 10.290 1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.900 11.995 2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.471 12.598 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.246 13.348 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.668 11.765 -0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.370 11.796 -0.462 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.454 10.975 1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.731 12.653 1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.081 13.188 2.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.963 14.836 0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.658 14.820 0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.876 14.065 -0.582 1.00 0.00 H new ATOM 546 N PRO A 38 15.468 10.349 3.080 1.00 0.00 N ATOM 547 CA PRO A 38 16.465 10.213 4.146 1.00 0.00 C ATOM 548 C PRO A 38 16.497 11.426 5.069 1.00 0.00 C ATOM 549 O PRO A 38 15.664 12.326 4.956 1.00 0.00 O ATOM 550 CB PRO A 38 17.785 10.088 3.381 1.00 0.00 C ATOM 551 CG PRO A 38 17.536 10.769 2.080 1.00 0.00 C ATOM 552 CD PRO A 38 16.088 10.526 1.756 1.00 0.00 C ATOM 0 HA PRO A 38 16.252 9.366 4.798 1.00 0.00 H new ATOM 0 HB2 PRO A 38 18.603 10.560 3.924 1.00 0.00 H new ATOM 0 HB3 PRO A 38 18.060 9.044 3.235 1.00 0.00 H new ATOM 0 HG2 PRO A 38 17.746 11.836 2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 38 18.183 10.368 1.300 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.650 11.366 1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 38 15.959 9.643 1.130 1.00 0.00 H new ATOM 560 N SER A 39 17.463 11.444 5.982 1.00 0.00 N ATOM 561 CA SER A 39 17.600 12.546 6.927 1.00 0.00 C ATOM 562 C SER A 39 18.024 13.825 6.212 1.00 0.00 C ATOM 563 O SER A 39 18.304 13.817 5.014 1.00 0.00 O ATOM 564 CB SER A 39 18.621 12.192 8.010 1.00 0.00 C ATOM 565 OG SER A 39 19.945 12.287 7.515 1.00 0.00 O ATOM 0 H SER A 39 18.162 10.708 6.087 1.00 0.00 H new ATOM 0 HA SER A 39 16.629 12.715 7.393 1.00 0.00 H new ATOM 0 HB2 SER A 39 18.499 12.862 8.861 1.00 0.00 H new ATOM 0 HB3 SER A 39 18.436 11.180 8.371 1.00 0.00 H new ATOM 0 HG SER A 39 20.578 12.057 8.227 1.00 0.00 H new ATOM 571 N GLY A 40 18.069 14.926 6.957 1.00 0.00 N ATOM 572 CA GLY A 40 18.460 16.198 6.379 1.00 0.00 C ATOM 573 C GLY A 40 19.204 17.078 7.363 1.00 0.00 C ATOM 574 O GLY A 40 19.832 16.597 8.307 1.00 0.00 O ATOM 0 H GLY A 40 17.841 14.959 7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.090 16.019 5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 40 17.571 16.722 6.027 1.00 0.00 H new ATOM 578 N PRO A 41 19.142 18.400 7.145 1.00 0.00 N ATOM 579 CA PRO A 41 19.811 19.377 8.009 1.00 0.00 C ATOM 580 C PRO A 41 19.163 19.474 9.386 1.00 0.00 C ATOM 581 O PRO A 41 19.537 20.317 10.201 1.00 0.00 O ATOM 582 CB PRO A 41 19.648 20.695 7.248 1.00 0.00 C ATOM 583 CG PRO A 41 18.431 20.500 6.411 1.00 0.00 C ATOM 584 CD PRO A 41 18.412 19.043 6.040 1.00 0.00 C ATOM 0 HA PRO A 41 20.849 19.106 8.202 1.00 0.00 H new ATOM 0 HB2 PRO A 41 19.528 21.535 7.932 1.00 0.00 H new ATOM 0 HB3 PRO A 41 20.522 20.908 6.633 1.00 0.00 H new ATOM 0 HG2 PRO A 41 17.531 20.774 6.961 1.00 0.00 H new ATOM 0 HG3 PRO A 41 18.465 21.129 5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 41 17.394 18.663 5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 41 18.898 18.866 5.081 1.00 0.00 H new ATOM 592 N SER A 42 18.189 18.605 9.639 1.00 0.00 N ATOM 593 CA SER A 42 17.486 18.595 10.916 1.00 0.00 C ATOM 594 C SER A 42 18.473 18.535 12.079 1.00 0.00 C ATOM 595 O SER A 42 19.248 17.587 12.201 1.00 0.00 O ATOM 596 CB SER A 42 16.527 17.405 10.985 1.00 0.00 C ATOM 597 OG SER A 42 15.459 17.661 11.881 1.00 0.00 O ATOM 0 H SER A 42 17.869 17.899 8.976 1.00 0.00 H new ATOM 0 HA SER A 42 16.913 19.519 10.995 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.130 17.196 9.992 1.00 0.00 H new ATOM 0 HB3 SER A 42 17.069 16.515 11.305 1.00 0.00 H new ATOM 0 HG SER A 42 14.860 16.886 11.906 1.00 0.00 H new ATOM 603 N SER A 43 18.436 19.555 12.930 1.00 0.00 N ATOM 604 CA SER A 43 19.329 19.622 14.081 1.00 0.00 C ATOM 605 C SER A 43 18.653 19.056 15.327 1.00 0.00 C ATOM 606 O SER A 43 17.431 18.922 15.377 1.00 0.00 O ATOM 607 CB SER A 43 19.762 21.067 14.335 1.00 0.00 C ATOM 608 OG SER A 43 18.706 21.824 14.902 1.00 0.00 O ATOM 0 H SER A 43 17.798 20.346 12.844 1.00 0.00 H new ATOM 0 HA SER A 43 20.210 19.020 13.861 1.00 0.00 H new ATOM 0 HB2 SER A 43 20.623 21.080 15.004 1.00 0.00 H new ATOM 0 HB3 SER A 43 20.080 21.525 13.398 1.00 0.00 H new ATOM 0 HG SER A 43 19.009 22.743 15.056 1.00 0.00 H new ATOM 614 N GLY A 44 19.459 18.724 16.331 1.00 0.00 N ATOM 615 CA GLY A 44 18.922 18.176 17.563 1.00 0.00 C ATOM 616 C GLY A 44 19.346 16.738 17.791 1.00 0.00 C ATOM 617 O GLY A 44 20.077 16.474 18.743 1.00 0.00 O ATOM 0 H GLY A 44 20.474 18.825 16.313 1.00 0.00 H new ATOM 0 HA2 GLY A 44 19.253 18.787 18.403 1.00 0.00 H new ATOM 0 HA3 GLY A 44 17.834 18.231 17.538 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.531 -2.592 3.628 1.00 0.00 ZN