USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 Single : A 1 TYR N :NH3+ 143:sc= 0.164 (180deg=0.00356) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 1.28 (180deg=1.18) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.34) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0847 X(o=-0.085,f=-0.42) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0708 USER MOD Single : A 34 GLN : amide:sc= 0.0452 K(o=0.045,f=-1.9!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -15.138 -3.252 -4.778 1.00 0.00 N ATOM 2 CA TYR A 1 -14.243 -4.392 -5.069 1.00 0.00 C ATOM 3 C TYR A 1 -13.000 -4.304 -4.186 1.00 0.00 C ATOM 4 O TYR A 1 -12.713 -3.203 -3.716 1.00 0.00 O ATOM 5 CB TYR A 1 -13.870 -4.418 -6.559 1.00 0.00 C ATOM 6 CG TYR A 1 -14.849 -5.226 -7.387 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.114 -4.696 -7.714 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.498 -6.520 -7.826 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.016 -5.452 -8.484 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.393 -7.274 -8.610 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.655 -6.734 -8.949 1.00 0.00 C ATOM 12 OH TYR A 1 -17.514 -7.428 -9.746 1.00 0.00 O ATOM 0 H1 TYR A 1 -15.584 -2.927 -5.659 1.00 0.00 H new ATOM 0 H2 TYR A 1 -15.874 -3.551 -4.107 1.00 0.00 H new ATOM 0 H3 TYR A 1 -14.586 -2.475 -4.362 1.00 0.00 H new ATOM 0 HA TYR A 1 -14.761 -5.324 -4.845 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -13.833 -3.397 -6.939 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.870 -4.837 -6.673 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.390 -3.709 -7.373 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -13.537 -6.935 -7.559 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.990 -5.049 -8.720 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -15.116 -8.261 -8.951 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.116 -8.292 -9.981 1.00 0.00 H new ATOM 24 N PRO A 2 -12.281 -5.418 -3.949 1.00 0.00 N ATOM 25 CA PRO A 2 -11.004 -5.399 -3.249 1.00 0.00 C ATOM 26 C PRO A 2 -9.927 -4.761 -4.134 1.00 0.00 C ATOM 27 O PRO A 2 -9.779 -5.105 -5.305 1.00 0.00 O ATOM 28 CB PRO A 2 -10.680 -6.857 -2.922 1.00 0.00 C ATOM 29 CG PRO A 2 -11.460 -7.677 -3.951 1.00 0.00 C ATOM 30 CD PRO A 2 -12.554 -6.748 -4.477 1.00 0.00 C ATOM 0 HA PRO A 2 -11.045 -4.804 -2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.609 -7.049 -2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.982 -7.110 -1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.809 -8.012 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.890 -8.570 -3.496 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.557 -6.736 -5.567 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.538 -7.094 -4.159 1.00 0.00 H new ATOM 38 N ALA A 3 -9.177 -3.828 -3.554 1.00 0.00 N ATOM 39 CA ALA A 3 -8.024 -3.157 -4.148 1.00 0.00 C ATOM 40 C ALA A 3 -7.147 -2.637 -3.005 1.00 0.00 C ATOM 41 O ALA A 3 -7.657 -2.549 -1.888 1.00 0.00 O ATOM 42 CB ALA A 3 -8.520 -2.001 -5.028 1.00 0.00 C ATOM 0 H ALA A 3 -9.367 -3.502 -2.606 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.444 -3.837 -4.771 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.666 -1.493 -5.477 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.164 -2.393 -5.815 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.083 -1.295 -4.418 1.00 0.00 H new ATOM 48 N LYS A 4 -5.880 -2.268 -3.273 1.00 0.00 N ATOM 49 CA LYS A 4 -4.908 -1.747 -2.291 1.00 0.00 C ATOM 50 C LYS A 4 -5.562 -0.682 -1.394 1.00 0.00 C ATOM 51 O LYS A 4 -5.712 0.459 -1.840 1.00 0.00 O ATOM 52 CB LYS A 4 -3.654 -1.218 -3.013 1.00 0.00 C ATOM 53 CG LYS A 4 -2.468 -0.882 -2.077 1.00 0.00 C ATOM 54 CD LYS A 4 -2.321 0.614 -1.732 1.00 0.00 C ATOM 55 CE LYS A 4 -0.876 0.953 -1.322 1.00 0.00 C ATOM 56 NZ LYS A 4 -0.775 1.688 -0.036 1.00 0.00 N ATOM 0 H LYS A 4 -5.490 -2.326 -4.214 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.588 -2.558 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.327 -1.962 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.923 -0.323 -3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.584 -1.445 -1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.545 -1.225 -2.545 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.609 1.218 -2.593 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.002 0.871 -0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.303 0.029 -1.248 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.416 1.551 -2.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.221 1.734 0.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.145 2.653 -0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.330 1.193 0.691 1.00 0.00 H new ATOM 70 N PRO A 5 -6.013 -1.047 -0.176 1.00 0.00 N ATOM 71 CA PRO A 5 -6.728 -0.113 0.678 1.00 0.00 C ATOM 72 C PRO A 5 -5.735 0.915 1.218 1.00 0.00 C ATOM 73 O PRO A 5 -4.529 0.671 1.200 1.00 0.00 O ATOM 74 CB PRO A 5 -7.392 -0.970 1.760 1.00 0.00 C ATOM 75 CG PRO A 5 -6.601 -2.281 1.801 1.00 0.00 C ATOM 76 CD PRO A 5 -5.804 -2.324 0.498 1.00 0.00 C ATOM 0 HA PRO A 5 -7.498 0.462 0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.366 -0.468 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.440 -1.153 1.524 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.939 -2.312 2.666 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.269 -3.139 1.880 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.745 -2.484 0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.137 -3.150 -0.130 1.00 0.00 H new ATOM 84 N GLU A 6 -6.238 2.070 1.663 1.00 0.00 N ATOM 85 CA GLU A 6 -5.464 3.152 2.278 1.00 0.00 C ATOM 86 C GLU A 6 -6.407 4.280 2.711 1.00 0.00 C ATOM 87 O GLU A 6 -7.302 4.672 1.959 1.00 0.00 O ATOM 88 CB GLU A 6 -4.412 3.687 1.292 1.00 0.00 C ATOM 89 CG GLU A 6 -3.456 4.732 1.862 1.00 0.00 C ATOM 90 CD GLU A 6 -2.436 5.089 0.773 1.00 0.00 C ATOM 91 OE1 GLU A 6 -1.650 4.175 0.403 1.00 0.00 O ATOM 92 OE2 GLU A 6 -2.490 6.239 0.279 1.00 0.00 O ATOM 0 H GLU A 6 -7.233 2.285 1.602 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.947 2.763 3.155 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.826 2.847 0.920 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.928 4.120 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.005 5.620 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.949 4.343 2.745 1.00 0.00 H new ATOM 99 N ALA A 7 -6.188 4.800 3.920 1.00 0.00 N ATOM 100 CA ALA A 7 -6.924 5.923 4.495 1.00 0.00 C ATOM 101 C ALA A 7 -6.034 6.661 5.515 1.00 0.00 C ATOM 102 O ALA A 7 -6.038 6.302 6.694 1.00 0.00 O ATOM 103 CB ALA A 7 -8.228 5.402 5.117 1.00 0.00 C ATOM 0 H ALA A 7 -5.469 4.437 4.545 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.190 6.645 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.783 6.235 5.549 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.833 4.923 4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.995 4.678 5.898 1.00 0.00 H new ATOM 109 N PRO A 8 -5.227 7.651 5.083 1.00 0.00 N ATOM 110 CA PRO A 8 -4.403 8.433 5.994 1.00 0.00 C ATOM 111 C PRO A 8 -5.277 9.363 6.844 1.00 0.00 C ATOM 112 O PRO A 8 -6.222 9.977 6.349 1.00 0.00 O ATOM 113 CB PRO A 8 -3.413 9.200 5.117 1.00 0.00 C ATOM 114 CG PRO A 8 -4.043 9.237 3.721 1.00 0.00 C ATOM 115 CD PRO A 8 -5.135 8.165 3.725 1.00 0.00 C ATOM 0 HA PRO A 8 -3.865 7.804 6.704 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.249 10.207 5.500 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.442 8.705 5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.462 10.220 3.507 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.299 9.034 2.951 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.089 8.586 3.407 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.891 7.365 3.026 1.00 0.00 H new ATOM 123 N GLY A 9 -4.931 9.467 8.130 1.00 0.00 N ATOM 124 CA GLY A 9 -5.613 10.290 9.129 1.00 0.00 C ATOM 125 C GLY A 9 -4.633 11.210 9.858 1.00 0.00 C ATOM 126 O GLY A 9 -3.724 11.762 9.243 1.00 0.00 O ATOM 0 H GLY A 9 -4.136 8.959 8.518 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.384 10.889 8.644 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.116 9.646 9.851 1.00 0.00 H new ATOM 130 N GLU A 10 -4.810 11.374 11.173 1.00 0.00 N ATOM 131 CA GLU A 10 -3.945 12.208 12.028 1.00 0.00 C ATOM 132 C GLU A 10 -2.830 11.395 12.737 1.00 0.00 C ATOM 133 O GLU A 10 -2.232 11.866 13.704 1.00 0.00 O ATOM 134 CB GLU A 10 -4.808 13.079 12.987 1.00 0.00 C ATOM 135 CG GLU A 10 -4.626 14.586 12.690 1.00 0.00 C ATOM 136 CD GLU A 10 -5.059 15.537 13.829 1.00 0.00 C ATOM 137 OE1 GLU A 10 -4.373 15.521 14.873 1.00 0.00 O ATOM 138 OE2 GLU A 10 -6.006 16.348 13.640 1.00 0.00 O ATOM 0 H GLU A 10 -5.569 10.926 11.686 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.396 12.897 11.386 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.859 12.809 12.881 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.529 12.873 14.020 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.576 14.771 12.463 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.195 14.835 11.794 1.00 0.00 H new ATOM 145 N ASP A 11 -2.529 10.179 12.252 1.00 0.00 N ATOM 146 CA ASP A 11 -1.507 9.274 12.804 1.00 0.00 C ATOM 147 C ASP A 11 -0.889 8.407 11.692 1.00 0.00 C ATOM 148 O ASP A 11 -1.241 7.244 11.518 1.00 0.00 O ATOM 149 CB ASP A 11 -2.101 8.423 13.947 1.00 0.00 C ATOM 150 CG ASP A 11 -1.025 8.007 14.967 1.00 0.00 C ATOM 151 OD1 ASP A 11 -0.187 7.122 14.661 1.00 0.00 O ATOM 152 OD2 ASP A 11 -1.027 8.628 16.057 1.00 0.00 O ATOM 0 H ASP A 11 -3.005 9.786 11.440 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.699 9.870 13.229 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.883 8.989 14.453 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.571 7.532 13.531 1.00 0.00 H new ATOM 157 N ALA A 12 -0.008 9.004 10.883 1.00 0.00 N ATOM 158 CA ALA A 12 0.752 8.341 9.823 1.00 0.00 C ATOM 159 C ALA A 12 1.707 9.338 9.160 1.00 0.00 C ATOM 160 O ALA A 12 1.331 10.477 8.879 1.00 0.00 O ATOM 161 CB ALA A 12 -0.193 7.734 8.768 1.00 0.00 C ATOM 0 H ALA A 12 0.202 10.000 10.953 1.00 0.00 H new ATOM 0 HA ALA A 12 1.331 7.533 10.270 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.395 7.247 7.990 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.845 7.001 9.243 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.798 8.524 8.324 1.00 0.00 H new ATOM 167 N SER A 13 2.925 8.878 8.867 1.00 0.00 N ATOM 168 CA SER A 13 3.939 9.625 8.119 1.00 0.00 C ATOM 169 C SER A 13 4.275 8.922 6.800 1.00 0.00 C ATOM 170 O SER A 13 3.708 7.874 6.478 1.00 0.00 O ATOM 171 CB SER A 13 5.193 9.833 8.986 1.00 0.00 C ATOM 172 OG SER A 13 5.508 11.210 8.972 1.00 0.00 O ATOM 0 H SER A 13 3.242 7.951 9.151 1.00 0.00 H new ATOM 0 HA SER A 13 3.536 10.606 7.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.012 9.494 10.006 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.026 9.247 8.598 1.00 0.00 H new ATOM 0 HG SER A 13 6.305 11.369 9.520 1.00 0.00 H new ATOM 178 N ALA A 14 5.260 9.455 6.069 1.00 0.00 N ATOM 179 CA ALA A 14 5.824 8.830 4.870 1.00 0.00 C ATOM 180 C ALA A 14 6.294 7.369 5.084 1.00 0.00 C ATOM 181 O ALA A 14 6.388 6.619 4.115 1.00 0.00 O ATOM 182 CB ALA A 14 6.962 9.727 4.359 1.00 0.00 C ATOM 0 H ALA A 14 5.695 10.349 6.299 1.00 0.00 H new ATOM 0 HA ALA A 14 5.035 8.749 4.123 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.401 9.284 3.465 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.567 10.714 4.119 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.727 9.820 5.130 1.00 0.00 H new ATOM 188 N GLU A 15 6.556 6.951 6.333 1.00 0.00 N ATOM 189 CA GLU A 15 6.920 5.575 6.698 1.00 0.00 C ATOM 190 C GLU A 15 5.717 4.620 6.786 1.00 0.00 C ATOM 191 O GLU A 15 5.744 3.547 6.179 1.00 0.00 O ATOM 192 CB GLU A 15 7.675 5.584 8.035 1.00 0.00 C ATOM 193 CG GLU A 15 8.391 4.243 8.278 1.00 0.00 C ATOM 194 CD GLU A 15 7.872 3.518 9.525 1.00 0.00 C ATOM 195 OE1 GLU A 15 8.132 4.047 10.627 1.00 0.00 O ATOM 196 OE2 GLU A 15 7.233 2.454 9.357 1.00 0.00 O ATOM 0 H GLU A 15 6.519 7.578 7.137 1.00 0.00 H new ATOM 0 HA GLU A 15 7.554 5.196 5.897 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.404 6.395 8.039 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.977 5.779 8.849 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.259 3.601 7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.461 4.420 8.384 1.00 0.00 H new ATOM 203 N GLU A 16 4.643 5.012 7.492 1.00 0.00 N ATOM 204 CA GLU A 16 3.382 4.251 7.585 1.00 0.00 C ATOM 205 C GLU A 16 2.849 3.883 6.190 1.00 0.00 C ATOM 206 O GLU A 16 2.302 2.801 5.984 1.00 0.00 O ATOM 207 CB GLU A 16 2.337 5.064 8.388 1.00 0.00 C ATOM 208 CG GLU A 16 2.153 4.576 9.843 1.00 0.00 C ATOM 209 CD GLU A 16 0.891 3.722 10.102 1.00 0.00 C ATOM 210 OE1 GLU A 16 0.310 3.181 9.132 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.545 3.559 11.293 1.00 0.00 O ATOM 0 H GLU A 16 4.625 5.882 8.024 1.00 0.00 H new ATOM 0 HA GLU A 16 3.577 3.317 8.111 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.637 6.112 8.401 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.377 5.014 7.873 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.030 3.993 10.126 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.123 5.446 10.499 1.00 0.00 H new ATOM 218 N LEU A 17 3.105 4.739 5.196 1.00 0.00 N ATOM 219 CA LEU A 17 2.822 4.470 3.792 1.00 0.00 C ATOM 220 C LEU A 17 3.631 3.301 3.218 1.00 0.00 C ATOM 221 O LEU A 17 3.054 2.405 2.599 1.00 0.00 O ATOM 222 CB LEU A 17 3.055 5.762 2.988 1.00 0.00 C ATOM 223 CG LEU A 17 1.902 6.019 2.008 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.606 6.380 2.754 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.299 7.138 1.038 1.00 0.00 C ATOM 0 H LEU A 17 3.523 5.656 5.353 1.00 0.00 H new ATOM 0 HA LEU A 17 1.781 4.158 3.712 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.151 6.606 3.671 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.994 5.688 2.439 1.00 0.00 H new ATOM 0 HG LEU A 17 1.710 5.105 1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.192 6.556 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.325 5.559 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.766 7.281 3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.482 7.322 0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.509 8.048 1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.189 6.840 0.483 1.00 0.00 H new ATOM 237 N SER A 18 4.953 3.280 3.430 1.00 0.00 N ATOM 238 CA SER A 18 5.811 2.151 3.058 1.00 0.00 C ATOM 239 C SER A 18 5.381 0.867 3.772 1.00 0.00 C ATOM 240 O SER A 18 5.335 -0.184 3.132 1.00 0.00 O ATOM 241 CB SER A 18 7.284 2.457 3.357 1.00 0.00 C ATOM 242 OG SER A 18 7.692 3.629 2.679 1.00 0.00 O ATOM 0 H SER A 18 5.459 4.051 3.867 1.00 0.00 H new ATOM 0 HA SER A 18 5.701 1.998 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.425 2.583 4.430 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.906 1.616 3.050 1.00 0.00 H new ATOM 0 HG SER A 18 8.633 3.813 2.881 1.00 0.00 H new ATOM 248 N ARG A 19 4.985 0.954 5.054 1.00 0.00 N ATOM 249 CA ARG A 19 4.410 -0.169 5.813 1.00 0.00 C ATOM 250 C ARG A 19 3.137 -0.721 5.150 1.00 0.00 C ATOM 251 O ARG A 19 2.886 -1.922 5.219 1.00 0.00 O ATOM 252 CB ARG A 19 4.131 0.287 7.258 1.00 0.00 C ATOM 253 CG ARG A 19 3.882 -0.851 8.264 1.00 0.00 C ATOM 254 CD ARG A 19 5.129 -1.237 9.075 1.00 0.00 C ATOM 255 NE ARG A 19 5.823 -2.419 8.530 1.00 0.00 N ATOM 256 CZ ARG A 19 6.834 -3.058 9.111 1.00 0.00 C ATOM 257 NH1 ARG A 19 7.364 -2.637 10.237 1.00 0.00 N ATOM 258 NH2 ARG A 19 7.335 -4.141 8.566 1.00 0.00 N ATOM 0 H ARG A 19 5.056 1.815 5.597 1.00 0.00 H new ATOM 0 HA ARG A 19 5.132 -0.986 5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.977 0.880 7.605 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.262 0.944 7.254 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.090 -0.551 8.951 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.522 -1.728 7.726 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.819 -0.394 9.095 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.839 -1.436 10.107 1.00 0.00 H new ATOM 0 HE ARG A 19 5.500 -2.777 7.631 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.000 -1.798 10.690 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.139 -3.149 10.659 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.949 -4.497 7.692 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.111 -4.627 9.017 1.00 0.00 H new ATOM 272 N TYR A 20 2.363 0.140 4.478 1.00 0.00 N ATOM 273 CA TYR A 20 1.120 -0.198 3.784 1.00 0.00 C ATOM 274 C TYR A 20 1.368 -0.757 2.379 1.00 0.00 C ATOM 275 O TYR A 20 0.835 -1.805 2.021 1.00 0.00 O ATOM 276 CB TYR A 20 0.230 1.054 3.707 1.00 0.00 C ATOM 277 CG TYR A 20 -1.258 0.787 3.820 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.862 -0.331 3.206 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.043 1.669 4.587 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.229 -0.587 3.392 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.418 1.432 4.753 1.00 0.00 C ATOM 282 CZ TYR A 20 -4.013 0.305 4.151 1.00 0.00 C ATOM 283 OH TYR A 20 -5.351 0.107 4.280 1.00 0.00 O ATOM 0 H TYR A 20 2.597 1.130 4.401 1.00 0.00 H new ATOM 0 HA TYR A 20 0.621 -0.983 4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.523 1.740 4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.423 1.561 2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.270 -0.992 2.591 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.586 2.531 5.050 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.679 -1.466 2.954 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.017 2.112 5.340 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.734 0.816 4.837 1.00 0.00 H new ATOM 293 N TYR A 21 2.185 -0.080 1.565 1.00 0.00 N ATOM 294 CA TYR A 21 2.574 -0.557 0.234 1.00 0.00 C ATOM 295 C TYR A 21 3.146 -1.984 0.267 1.00 0.00 C ATOM 296 O TYR A 21 2.862 -2.788 -0.624 1.00 0.00 O ATOM 297 CB TYR A 21 3.562 0.439 -0.394 1.00 0.00 C ATOM 298 CG TYR A 21 2.914 1.442 -1.331 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.275 0.978 -2.499 1.00 0.00 C ATOM 300 CD2 TYR A 21 2.988 2.824 -1.072 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.715 1.890 -3.413 1.00 0.00 C ATOM 302 CE2 TYR A 21 2.436 3.741 -1.987 1.00 0.00 C ATOM 303 CZ TYR A 21 1.802 3.277 -3.161 1.00 0.00 C ATOM 304 OH TYR A 21 1.289 4.167 -4.050 1.00 0.00 O ATOM 0 H TYR A 21 2.597 0.819 1.813 1.00 0.00 H new ATOM 0 HA TYR A 21 1.680 -0.611 -0.387 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.074 0.979 0.403 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.323 -0.116 -0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.215 -0.083 -2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.468 3.180 -0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.221 1.531 -4.304 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.497 4.801 -1.791 1.00 0.00 H new ATOM 0 HH TYR A 21 1.434 5.079 -3.721 1.00 0.00 H new ATOM 314 N ALA A 22 3.858 -2.332 1.344 1.00 0.00 N ATOM 315 CA ALA A 22 4.363 -3.674 1.619 1.00 0.00 C ATOM 316 C ALA A 22 3.293 -4.705 2.053 1.00 0.00 C ATOM 317 O ALA A 22 3.642 -5.864 2.290 1.00 0.00 O ATOM 318 CB ALA A 22 5.506 -3.549 2.635 1.00 0.00 C ATOM 0 H ALA A 22 4.105 -1.661 2.071 1.00 0.00 H new ATOM 0 HA ALA A 22 4.727 -4.091 0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.903 -4.539 2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.297 -2.927 2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.130 -3.093 3.551 1.00 0.00 H new ATOM 324 N SER A 23 2.009 -4.323 2.116 1.00 0.00 N ATOM 325 CA SER A 23 0.874 -5.194 2.445 1.00 0.00 C ATOM 326 C SER A 23 0.184 -5.757 1.196 1.00 0.00 C ATOM 327 O SER A 23 -0.170 -6.936 1.172 1.00 0.00 O ATOM 328 CB SER A 23 -0.139 -4.415 3.291 1.00 0.00 C ATOM 329 OG SER A 23 -0.885 -5.304 4.091 1.00 0.00 O ATOM 0 H SER A 23 1.723 -3.361 1.932 1.00 0.00 H new ATOM 0 HA SER A 23 1.264 -6.043 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.380 -3.694 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.807 -3.848 2.643 1.00 0.00 H new ATOM 0 HG SER A 23 -1.529 -4.798 4.630 1.00 0.00 H new ATOM 335 N LEU A 24 0.056 -4.958 0.121 1.00 0.00 N ATOM 336 CA LEU A 24 -0.481 -5.431 -1.162 1.00 0.00 C ATOM 337 C LEU A 24 0.373 -6.588 -1.684 1.00 0.00 C ATOM 338 O LEU A 24 -0.140 -7.684 -1.911 1.00 0.00 O ATOM 339 CB LEU A 24 -0.651 -4.263 -2.168 1.00 0.00 C ATOM 340 CG LEU A 24 -0.178 -4.508 -3.623 1.00 0.00 C ATOM 341 CD1 LEU A 24 -0.922 -5.640 -4.348 1.00 0.00 C ATOM 342 CD2 LEU A 24 -0.314 -3.235 -4.453 1.00 0.00 C ATOM 0 H LEU A 24 0.321 -3.973 0.120 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.487 -5.825 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.707 -3.993 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.111 -3.400 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 24 0.865 -4.811 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.529 -5.744 -5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.780 -6.575 -3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.985 -5.405 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.023 -3.427 -5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.358 -2.921 -4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.295 -2.446 -4.012 1.00 0.00 H new ATOM 354 N ARG A 25 1.687 -6.357 -1.810 1.00 0.00 N ATOM 355 CA ARG A 25 2.656 -7.351 -2.277 1.00 0.00 C ATOM 356 C ARG A 25 2.628 -8.638 -1.465 1.00 0.00 C ATOM 357 O ARG A 25 3.058 -9.661 -1.976 1.00 0.00 O ATOM 358 CB ARG A 25 4.063 -6.735 -2.336 1.00 0.00 C ATOM 359 CG ARG A 25 4.611 -6.291 -0.972 1.00 0.00 C ATOM 360 CD ARG A 25 5.392 -7.386 -0.228 1.00 0.00 C ATOM 361 NE ARG A 25 6.171 -6.812 0.882 1.00 0.00 N ATOM 362 CZ ARG A 25 7.337 -6.182 0.772 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.921 -6.006 -0.392 1.00 0.00 N ATOM 364 NH2 ARG A 25 7.937 -5.704 1.835 1.00 0.00 N ATOM 0 H ARG A 25 2.111 -5.457 -1.585 1.00 0.00 H new ATOM 0 HA ARG A 25 2.364 -7.641 -3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.748 -7.462 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.044 -5.875 -3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.262 -5.429 -1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.780 -5.963 -0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.700 -8.135 0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.060 -7.897 -0.921 1.00 0.00 H new ATOM 0 HE ARG A 25 5.781 -6.906 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.480 -6.357 -1.242 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.816 -5.519 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.510 -5.814 2.755 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.831 -5.222 1.742 1.00 0.00 H new ATOM 378 N HIS A 26 2.114 -8.601 -0.232 1.00 0.00 N ATOM 379 CA HIS A 26 1.939 -9.775 0.604 1.00 0.00 C ATOM 380 C HIS A 26 0.801 -10.657 0.071 1.00 0.00 C ATOM 381 O HIS A 26 1.042 -11.815 -0.275 1.00 0.00 O ATOM 382 CB HIS A 26 1.717 -9.332 2.059 1.00 0.00 C ATOM 383 CG HIS A 26 2.115 -10.366 3.077 1.00 0.00 C ATOM 384 ND1 HIS A 26 3.058 -11.356 2.912 1.00 0.00 N ATOM 385 CD2 HIS A 26 1.649 -10.448 4.361 1.00 0.00 C ATOM 386 CE1 HIS A 26 3.158 -12.020 4.076 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.321 -11.501 4.986 1.00 0.00 N ATOM 0 H HIS A 26 1.805 -7.737 0.213 1.00 0.00 H new ATOM 0 HA HIS A 26 2.839 -10.389 0.576 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.284 -8.419 2.241 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.664 -9.086 2.197 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.898 -9.814 4.809 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.820 -12.855 4.254 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.199 -11.815 5.949 1.00 0.00 H new ATOM 395 N TYR A 27 -0.416 -10.103 -0.056 1.00 0.00 N ATOM 396 CA TYR A 27 -1.557 -10.820 -0.634 1.00 0.00 C ATOM 397 C TYR A 27 -1.302 -11.205 -2.099 1.00 0.00 C ATOM 398 O TYR A 27 -1.677 -12.299 -2.515 1.00 0.00 O ATOM 399 CB TYR A 27 -2.872 -10.026 -0.474 1.00 0.00 C ATOM 400 CG TYR A 27 -3.421 -9.395 -1.748 1.00 0.00 C ATOM 401 CD1 TYR A 27 -3.981 -10.201 -2.764 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.310 -8.008 -1.945 1.00 0.00 C ATOM 403 CE1 TYR A 27 -4.362 -9.635 -3.995 1.00 0.00 C ATOM 404 CE2 TYR A 27 -3.726 -7.430 -3.158 1.00 0.00 C ATOM 405 CZ TYR A 27 -4.235 -8.242 -4.190 1.00 0.00 C ATOM 406 OH TYR A 27 -4.633 -7.666 -5.356 1.00 0.00 O ATOM 0 H TYR A 27 -0.633 -9.151 0.238 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.671 -11.747 -0.072 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.631 -10.693 -0.065 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.712 -9.237 0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.118 -11.259 -2.595 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.904 -7.384 -1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.749 -10.262 -4.785 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.655 -6.362 -3.298 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.473 -6.700 -5.315 1.00 0.00 H new ATOM 416 N LEU A 28 -0.669 -10.323 -2.887 1.00 0.00 N ATOM 417 CA LEU A 28 -0.346 -10.595 -4.289 1.00 0.00 C ATOM 418 C LEU A 28 0.505 -11.872 -4.387 1.00 0.00 C ATOM 419 O LEU A 28 0.192 -12.772 -5.171 1.00 0.00 O ATOM 420 CB LEU A 28 0.254 -9.326 -4.949 1.00 0.00 C ATOM 421 CG LEU A 28 1.621 -9.429 -5.665 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.571 -10.398 -6.856 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.093 -8.032 -6.113 1.00 0.00 C ATOM 0 H LEU A 28 -0.368 -9.402 -2.567 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.242 -10.811 -4.872 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.471 -8.959 -5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.344 -8.564 -4.175 1.00 0.00 H new ATOM 0 HG LEU A 28 2.341 -9.833 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.551 -10.441 -7.331 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.294 -11.392 -6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.833 -10.049 -7.578 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.056 -8.117 -6.616 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.362 -7.604 -6.799 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.195 -7.385 -5.241 1.00 0.00 H new ATOM 435 N ASN A 29 1.531 -11.993 -3.533 1.00 0.00 N ATOM 436 CA ASN A 29 2.378 -13.182 -3.477 1.00 0.00 C ATOM 437 C ASN A 29 1.604 -14.436 -3.049 1.00 0.00 C ATOM 438 O ASN A 29 1.947 -15.534 -3.483 1.00 0.00 O ATOM 439 CB ASN A 29 3.574 -12.935 -2.542 1.00 0.00 C ATOM 440 CG ASN A 29 4.918 -13.214 -3.193 1.00 0.00 C ATOM 441 OD1 ASN A 29 5.158 -12.966 -4.365 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.865 -13.708 -2.426 1.00 0.00 N ATOM 0 H ASN A 29 1.793 -11.268 -2.865 1.00 0.00 H new ATOM 0 HA ASN A 29 2.743 -13.369 -4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.552 -11.900 -2.202 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.470 -13.564 -1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.794 -13.882 -2.810 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.671 -13.917 -1.447 1.00 0.00 H new ATOM 449 N LEU A 30 0.521 -14.271 -2.273 1.00 0.00 N ATOM 450 CA LEU A 30 -0.397 -15.343 -1.884 1.00 0.00 C ATOM 451 C LEU A 30 -1.202 -15.920 -3.067 1.00 0.00 C ATOM 452 O LEU A 30 -1.892 -16.926 -2.890 1.00 0.00 O ATOM 453 CB LEU A 30 -1.347 -14.858 -0.763 1.00 0.00 C ATOM 454 CG LEU A 30 -1.074 -15.456 0.625 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.047 -14.830 1.635 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.224 -16.983 0.671 1.00 0.00 C ATOM 0 H LEU A 30 0.256 -13.363 -1.891 1.00 0.00 H new ATOM 0 HA LEU A 30 0.221 -16.159 -1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.278 -13.772 -0.694 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.372 -15.095 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.037 -15.230 0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.862 -15.247 2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.898 -13.751 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.072 -15.047 1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.017 -17.339 1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.241 -17.257 0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.520 -17.439 -0.026 1.00 0.00 H new ATOM 468 N VAL A 31 -1.088 -15.328 -4.264 1.00 0.00 N ATOM 469 CA VAL A 31 -1.627 -15.845 -5.531 1.00 0.00 C ATOM 470 C VAL A 31 -0.508 -16.257 -6.503 1.00 0.00 C ATOM 471 O VAL A 31 -0.767 -16.940 -7.492 1.00 0.00 O ATOM 472 CB VAL A 31 -2.588 -14.799 -6.144 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.130 -15.202 -7.525 1.00 0.00 C ATOM 474 CG2 VAL A 31 -3.772 -14.563 -5.192 1.00 0.00 C ATOM 0 H VAL A 31 -0.599 -14.441 -4.381 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.193 -16.755 -5.332 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.006 -13.888 -6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.797 -14.423 -7.895 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.299 -15.329 -8.219 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.679 -16.140 -7.441 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.447 -13.826 -5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.308 -15.500 -5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.402 -14.196 -4.235 1.00 0.00 H new ATOM 484 N THR A 32 0.748 -15.893 -6.219 1.00 0.00 N ATOM 485 CA THR A 32 1.912 -16.267 -7.036 1.00 0.00 C ATOM 486 C THR A 32 2.307 -17.735 -6.780 1.00 0.00 C ATOM 487 O THR A 32 1.584 -18.476 -6.114 1.00 0.00 O ATOM 488 CB THR A 32 3.054 -15.254 -6.801 1.00 0.00 C ATOM 489 OG1 THR A 32 2.520 -13.953 -6.886 1.00 0.00 O ATOM 490 CG2 THR A 32 4.159 -15.285 -7.868 1.00 0.00 C ATOM 0 H THR A 32 0.989 -15.324 -5.407 1.00 0.00 H new ATOM 0 HA THR A 32 1.664 -16.216 -8.096 1.00 0.00 H new ATOM 0 HB THR A 32 3.480 -15.518 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.232 -13.297 -6.737 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.920 -14.543 -7.626 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.613 -16.276 -7.893 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.729 -15.058 -8.844 1.00 0.00 H new ATOM 498 N ARG A 33 3.447 -18.180 -7.336 1.00 0.00 N ATOM 499 CA ARG A 33 3.976 -19.543 -7.191 1.00 0.00 C ATOM 500 C ARG A 33 4.041 -19.993 -5.739 1.00 0.00 C ATOM 501 O ARG A 33 3.502 -21.051 -5.432 1.00 0.00 O ATOM 502 CB ARG A 33 5.375 -19.656 -7.811 1.00 0.00 C ATOM 503 CG ARG A 33 5.338 -19.795 -9.335 1.00 0.00 C ATOM 504 CD ARG A 33 5.995 -18.598 -10.027 1.00 0.00 C ATOM 505 NE ARG A 33 6.232 -18.871 -11.453 1.00 0.00 N ATOM 506 CZ ARG A 33 5.329 -19.025 -12.418 1.00 0.00 C ATOM 507 NH1 ARG A 33 4.037 -18.878 -12.211 1.00 0.00 N ATOM 508 NH2 ARG A 33 5.734 -19.354 -13.620 1.00 0.00 N ATOM 0 H ARG A 33 4.040 -17.584 -7.914 1.00 0.00 H new ATOM 0 HA ARG A 33 3.281 -20.196 -7.719 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.958 -18.774 -7.545 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.888 -20.518 -7.384 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.849 -20.712 -9.630 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.304 -19.885 -9.668 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.357 -17.720 -9.923 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.940 -18.365 -9.537 1.00 0.00 H new ATOM 0 HE ARG A 33 7.208 -18.952 -11.737 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.694 -18.637 -11.281 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.379 -19.006 -12.980 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.728 -19.488 -13.804 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.055 -19.476 -14.371 1.00 0.00 H new ATOM 522 N GLN A 34 4.738 -19.209 -4.901 1.00 0.00 N ATOM 523 CA GLN A 34 4.961 -19.437 -3.469 1.00 0.00 C ATOM 524 C GLN A 34 5.270 -20.904 -3.111 1.00 0.00 C ATOM 525 O GLN A 34 4.875 -21.346 -2.043 1.00 0.00 O ATOM 526 CB GLN A 34 3.790 -18.844 -2.647 1.00 0.00 C ATOM 527 CG GLN A 34 2.454 -19.576 -2.876 1.00 0.00 C ATOM 528 CD GLN A 34 1.310 -19.069 -2.015 1.00 0.00 C ATOM 529 OE1 GLN A 34 1.367 -19.005 -0.795 1.00 0.00 O ATOM 530 NE2 GLN A 34 0.212 -18.728 -2.661 1.00 0.00 N ATOM 0 H GLN A 34 5.185 -18.352 -5.225 1.00 0.00 H new ATOM 0 HA GLN A 34 5.872 -18.905 -3.195 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.042 -18.885 -1.587 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.669 -17.792 -2.906 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.175 -19.479 -3.925 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.597 -20.639 -2.681 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.180 -18.787 -3.679 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.605 -18.405 -2.143 1.00 0.00 H new ATOM 539 N ARG A 35 5.930 -21.666 -4.001 1.00 0.00 N ATOM 540 CA ARG A 35 6.040 -23.134 -3.956 1.00 0.00 C ATOM 541 C ARG A 35 6.527 -23.633 -2.585 1.00 0.00 C ATOM 542 O ARG A 35 7.729 -23.619 -2.308 1.00 0.00 O ATOM 543 CB ARG A 35 6.949 -23.644 -5.089 1.00 0.00 C ATOM 544 CG ARG A 35 6.268 -23.647 -6.467 1.00 0.00 C ATOM 545 CD ARG A 35 7.231 -24.198 -7.527 1.00 0.00 C ATOM 546 NE ARG A 35 6.555 -24.436 -8.817 1.00 0.00 N ATOM 547 CZ ARG A 35 7.074 -25.044 -9.879 1.00 0.00 C ATOM 548 NH1 ARG A 35 8.335 -25.421 -9.905 1.00 0.00 N ATOM 549 NH2 ARG A 35 6.320 -25.292 -10.926 1.00 0.00 N ATOM 0 H ARG A 35 6.419 -21.262 -4.800 1.00 0.00 H new ATOM 0 HA ARG A 35 5.041 -23.543 -4.106 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.842 -23.021 -5.135 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.278 -24.656 -4.853 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.364 -24.255 -6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.962 -22.635 -6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.052 -23.495 -7.672 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.669 -25.130 -7.170 1.00 0.00 H new ATOM 0 HE ARG A 35 5.595 -24.101 -8.902 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.936 -25.248 -9.099 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.711 -25.886 -10.731 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.337 -25.018 -10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.717 -25.758 -11.742 1.00 0.00 H new ATOM 563 N TYR A 36 5.584 -24.085 -1.750 1.00 0.00 N ATOM 564 CA TYR A 36 5.813 -24.439 -0.350 1.00 0.00 C ATOM 565 C TYR A 36 5.227 -25.822 -0.034 1.00 0.00 C ATOM 566 O TYR A 36 4.106 -26.143 -0.402 1.00 0.00 O ATOM 567 CB TYR A 36 5.206 -23.355 0.567 1.00 0.00 C ATOM 568 CG TYR A 36 6.088 -22.941 1.726 1.00 0.00 C ATOM 569 CD1 TYR A 36 6.415 -23.872 2.729 1.00 0.00 C ATOM 570 CD2 TYR A 36 6.582 -21.622 1.799 1.00 0.00 C ATOM 571 CE1 TYR A 36 7.236 -23.492 3.806 1.00 0.00 C ATOM 572 CE2 TYR A 36 7.400 -21.236 2.877 1.00 0.00 C ATOM 573 CZ TYR A 36 7.725 -22.167 3.885 1.00 0.00 C ATOM 574 OH TYR A 36 8.495 -21.770 4.936 1.00 0.00 O ATOM 0 H TYR A 36 4.615 -24.217 -2.040 1.00 0.00 H new ATOM 0 HA TYR A 36 6.887 -24.489 -0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.982 -22.474 -0.034 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.258 -23.721 0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.035 -24.881 2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 36 6.333 -20.908 1.028 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.492 -24.210 4.571 1.00 0.00 H new ATOM 0 HE2 TYR A 36 7.779 -20.226 2.932 1.00 0.00 H new ATOM 0 HH TYR A 36 8.742 -20.828 4.824 1.00 0.00 H new HETATM 584 N NH2 A 37 5.952 -26.677 0.670 1.00 0.00 N TER 587 NH2 A 37