USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=10 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 Set 1.1: A 29 ASN : amide:sc= 0.308 K(o=-0.26,f=-1.1) USER MOD Set 1.2: A 32 THR OG1 : rot 166:sc= -0.565 USER MOD Single : A 1 TYR N :NH3+ -105:sc= 0.166 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.09 X(o=-0.09,f=-0.3) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.399 -2.003 2.861 1.00 0.00 N ATOM 2 CA TYR A 1 -11.746 -2.458 1.498 1.00 0.00 C ATOM 3 C TYR A 1 -10.717 -3.487 1.035 1.00 0.00 C ATOM 4 O TYR A 1 -9.629 -3.506 1.608 1.00 0.00 O ATOM 5 CB TYR A 1 -11.856 -1.264 0.533 1.00 0.00 C ATOM 6 CG TYR A 1 -13.257 -0.682 0.464 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.722 0.200 1.464 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.105 -1.025 -0.608 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.030 0.719 1.396 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.413 -0.509 -0.680 1.00 0.00 C ATOM 11 CZ TYR A 1 -15.881 0.367 0.326 1.00 0.00 C ATOM 12 OH TYR A 1 -17.148 0.861 0.265 1.00 0.00 O ATOM 0 H1 TYR A 1 -12.049 -2.437 3.548 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.423 -2.284 3.083 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.481 -0.968 2.913 1.00 0.00 H new ATOM 0 HA TYR A 1 -12.725 -2.937 1.507 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -11.161 -0.486 0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -11.551 -1.581 -0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -13.074 0.477 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -13.748 -1.690 -1.381 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.383 1.389 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.058 -0.782 -1.502 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.595 0.518 -0.537 1.00 0.00 H new ATOM 24 N PRO A 2 -11.058 -4.366 0.071 1.00 0.00 N ATOM 25 CA PRO A 2 -10.108 -5.289 -0.542 1.00 0.00 C ATOM 26 C PRO A 2 -9.123 -4.555 -1.464 1.00 0.00 C ATOM 27 O PRO A 2 -9.290 -3.367 -1.736 1.00 0.00 O ATOM 28 CB PRO A 2 -10.960 -6.302 -1.314 1.00 0.00 C ATOM 29 CG PRO A 2 -12.280 -5.586 -1.599 1.00 0.00 C ATOM 30 CD PRO A 2 -12.345 -4.425 -0.608 1.00 0.00 C ATOM 0 HA PRO A 2 -9.488 -5.781 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.469 -6.605 -2.239 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.122 -7.207 -0.728 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.315 -5.225 -2.627 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.127 -6.260 -1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.550 -3.488 -1.126 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.152 -4.576 0.109 1.00 0.00 H new ATOM 38 N ALA A 3 -8.130 -5.300 -1.972 1.00 0.00 N ATOM 39 CA ALA A 3 -6.971 -4.788 -2.711 1.00 0.00 C ATOM 40 C ALA A 3 -6.013 -4.016 -1.789 1.00 0.00 C ATOM 41 O ALA A 3 -6.214 -3.940 -0.576 1.00 0.00 O ATOM 42 CB ALA A 3 -7.435 -4.000 -3.954 1.00 0.00 C ATOM 0 H ALA A 3 -8.114 -6.315 -1.874 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.382 -5.624 -3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.565 -3.626 -4.493 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.012 -4.656 -4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.057 -3.161 -3.642 1.00 0.00 H new ATOM 48 N LYS A 4 -4.917 -3.501 -2.360 1.00 0.00 N ATOM 49 CA LYS A 4 -3.968 -2.653 -1.647 1.00 0.00 C ATOM 50 C LYS A 4 -4.660 -1.473 -0.936 1.00 0.00 C ATOM 51 O LYS A 4 -5.723 -1.034 -1.376 1.00 0.00 O ATOM 52 CB LYS A 4 -2.866 -2.195 -2.614 1.00 0.00 C ATOM 53 CG LYS A 4 -3.053 -0.858 -3.347 1.00 0.00 C ATOM 54 CD LYS A 4 -4.254 -0.848 -4.300 1.00 0.00 C ATOM 55 CE LYS A 4 -4.096 0.279 -5.325 1.00 0.00 C ATOM 56 NZ LYS A 4 -4.979 0.073 -6.494 1.00 0.00 N ATOM 0 H LYS A 4 -4.667 -3.665 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.506 -3.237 -0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.933 -2.140 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.740 -2.973 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.176 -0.063 -2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.149 -0.632 -3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.332 -1.808 -4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.176 -0.711 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.328 1.235 -4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.058 0.330 -5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.848 0.853 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.740 -0.828 -6.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.970 0.049 -6.180 1.00 0.00 H new ATOM 70 N PRO A 5 -4.056 -0.922 0.126 1.00 0.00 N ATOM 71 CA PRO A 5 -4.622 0.233 0.797 1.00 0.00 C ATOM 72 C PRO A 5 -4.417 1.523 -0.005 1.00 0.00 C ATOM 73 O PRO A 5 -3.495 1.642 -0.809 1.00 0.00 O ATOM 74 CB PRO A 5 -3.902 0.306 2.131 1.00 0.00 C ATOM 75 CG PRO A 5 -2.579 -0.430 1.938 1.00 0.00 C ATOM 76 CD PRO A 5 -2.773 -1.301 0.701 1.00 0.00 C ATOM 0 HA PRO A 5 -5.701 0.132 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.733 1.341 2.426 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.495 -0.158 2.920 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.756 0.272 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.336 -1.036 2.811 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.966 -1.144 -0.014 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.764 -2.358 0.966 1.00 0.00 H new ATOM 84 N GLU A 6 -5.267 2.517 0.261 1.00 0.00 N ATOM 85 CA GLU A 6 -5.323 3.769 -0.491 1.00 0.00 C ATOM 86 C GLU A 6 -5.599 4.908 0.493 1.00 0.00 C ATOM 87 O GLU A 6 -6.661 4.929 1.121 1.00 0.00 O ATOM 88 CB GLU A 6 -6.385 3.733 -1.617 1.00 0.00 C ATOM 89 CG GLU A 6 -6.640 2.338 -2.218 1.00 0.00 C ATOM 90 CD GLU A 6 -7.542 2.377 -3.456 1.00 0.00 C ATOM 91 OE1 GLU A 6 -7.050 2.826 -4.517 1.00 0.00 O ATOM 92 OE2 GLU A 6 -8.700 1.915 -3.350 1.00 0.00 O ATOM 0 H GLU A 6 -5.948 2.472 1.019 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.366 3.926 -0.988 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.325 4.121 -1.224 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.071 4.406 -2.415 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.686 1.883 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.097 1.700 -1.462 1.00 0.00 H new ATOM 99 N ALA A 7 -4.616 5.809 0.640 1.00 0.00 N ATOM 100 CA ALA A 7 -4.581 6.931 1.582 1.00 0.00 C ATOM 101 C ALA A 7 -4.443 6.476 3.055 1.00 0.00 C ATOM 102 O ALA A 7 -4.930 5.408 3.425 1.00 0.00 O ATOM 103 CB ALA A 7 -5.803 7.835 1.354 1.00 0.00 C ATOM 0 H ALA A 7 -3.773 5.768 0.067 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.681 7.513 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.775 8.669 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.787 8.219 0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.715 7.260 1.511 1.00 0.00 H new ATOM 109 N PRO A 8 -3.786 7.263 3.929 1.00 0.00 N ATOM 110 CA PRO A 8 -3.694 6.920 5.342 1.00 0.00 C ATOM 111 C PRO A 8 -5.069 7.044 6.017 1.00 0.00 C ATOM 112 O PRO A 8 -5.856 7.931 5.685 1.00 0.00 O ATOM 113 CB PRO A 8 -2.647 7.863 5.937 1.00 0.00 C ATOM 114 CG PRO A 8 -2.558 9.043 4.965 1.00 0.00 C ATOM 115 CD PRO A 8 -3.204 8.567 3.662 1.00 0.00 C ATOM 0 HA PRO A 8 -3.391 5.885 5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.940 8.196 6.933 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.683 7.365 6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.077 9.915 5.362 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.521 9.336 4.802 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.968 9.270 3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.463 8.503 2.865 1.00 0.00 H new ATOM 123 N GLY A 9 -5.339 6.137 6.963 1.00 0.00 N ATOM 124 CA GLY A 9 -6.551 6.143 7.780 1.00 0.00 C ATOM 125 C GLY A 9 -6.395 7.072 8.987 1.00 0.00 C ATOM 126 O GLY A 9 -5.918 8.194 8.859 1.00 0.00 O ATOM 0 H GLY A 9 -4.708 5.366 7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.399 6.465 7.176 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.769 5.131 8.121 1.00 0.00 H new ATOM 130 N GLU A 10 -6.782 6.596 10.173 1.00 0.00 N ATOM 131 CA GLU A 10 -6.750 7.371 11.424 1.00 0.00 C ATOM 132 C GLU A 10 -5.942 6.687 12.543 1.00 0.00 C ATOM 133 O GLU A 10 -6.112 7.000 13.719 1.00 0.00 O ATOM 134 CB GLU A 10 -8.184 7.732 11.851 1.00 0.00 C ATOM 135 CG GLU A 10 -9.043 6.511 12.225 1.00 0.00 C ATOM 136 CD GLU A 10 -10.375 6.941 12.849 1.00 0.00 C ATOM 137 OE1 GLU A 10 -10.338 7.489 13.973 1.00 0.00 O ATOM 138 OE2 GLU A 10 -11.418 6.710 12.195 1.00 0.00 O ATOM 0 H GLU A 10 -7.133 5.646 10.297 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.210 8.298 11.230 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.140 8.409 12.704 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.670 8.273 11.039 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.232 5.910 11.336 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.497 5.880 12.926 1.00 0.00 H new ATOM 145 N ASP A 11 -5.078 5.734 12.176 1.00 0.00 N ATOM 146 CA ASP A 11 -4.307 4.912 13.117 1.00 0.00 C ATOM 147 C ASP A 11 -2.971 4.462 12.498 1.00 0.00 C ATOM 148 O ASP A 11 -2.596 3.297 12.569 1.00 0.00 O ATOM 149 CB ASP A 11 -5.183 3.733 13.588 1.00 0.00 C ATOM 150 CG ASP A 11 -4.769 3.209 14.969 1.00 0.00 C ATOM 151 OD1 ASP A 11 -4.772 4.029 15.920 1.00 0.00 O ATOM 152 OD2 ASP A 11 -4.516 1.990 15.082 1.00 0.00 O ATOM 0 H ASP A 11 -4.891 5.508 11.199 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.039 5.502 13.993 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.226 4.049 13.621 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.118 2.923 12.861 1.00 0.00 H new ATOM 157 N ALA A 12 -2.268 5.383 11.828 1.00 0.00 N ATOM 158 CA ALA A 12 -1.036 5.097 11.102 1.00 0.00 C ATOM 159 C ALA A 12 -0.105 6.318 11.103 1.00 0.00 C ATOM 160 O ALA A 12 -0.470 7.379 10.599 1.00 0.00 O ATOM 161 CB ALA A 12 -1.388 4.633 9.680 1.00 0.00 C ATOM 0 H ALA A 12 -2.548 6.362 11.778 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.492 4.294 11.599 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.472 4.417 9.130 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.001 3.733 9.732 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.942 5.419 9.167 1.00 0.00 H new ATOM 167 N SER A 13 1.094 6.173 11.685 1.00 0.00 N ATOM 168 CA SER A 13 2.153 7.187 11.614 1.00 0.00 C ATOM 169 C SER A 13 2.923 7.119 10.284 1.00 0.00 C ATOM 170 O SER A 13 2.629 6.300 9.409 1.00 0.00 O ATOM 171 CB SER A 13 3.117 7.048 12.808 1.00 0.00 C ATOM 172 OG SER A 13 3.287 8.313 13.418 1.00 0.00 O ATOM 0 H SER A 13 1.356 5.345 12.220 1.00 0.00 H new ATOM 0 HA SER A 13 1.674 8.165 11.663 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.721 6.333 13.529 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.079 6.661 12.471 1.00 0.00 H new ATOM 0 HG SER A 13 3.898 8.230 14.179 1.00 0.00 H new ATOM 178 N ALA A 14 3.980 7.934 10.170 1.00 0.00 N ATOM 179 CA ALA A 14 4.929 7.912 9.049 1.00 0.00 C ATOM 180 C ALA A 14 5.532 6.511 8.780 1.00 0.00 C ATOM 181 O ALA A 14 5.956 6.230 7.662 1.00 0.00 O ATOM 182 CB ALA A 14 6.027 8.964 9.304 1.00 0.00 C ATOM 0 H ALA A 14 4.204 8.642 10.869 1.00 0.00 H new ATOM 0 HA ALA A 14 4.381 8.162 8.140 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.737 8.956 8.477 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.573 9.952 9.383 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.548 8.729 10.232 1.00 0.00 H new ATOM 188 N GLU A 15 5.546 5.627 9.788 1.00 0.00 N ATOM 189 CA GLU A 15 6.060 4.258 9.688 1.00 0.00 C ATOM 190 C GLU A 15 5.000 3.253 9.217 1.00 0.00 C ATOM 191 O GLU A 15 5.249 2.461 8.306 1.00 0.00 O ATOM 192 CB GLU A 15 6.601 3.809 11.055 1.00 0.00 C ATOM 193 CG GLU A 15 7.691 2.735 10.882 1.00 0.00 C ATOM 194 CD GLU A 15 9.074 3.220 11.349 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.444 4.368 11.008 1.00 0.00 O ATOM 196 OE2 GLU A 15 9.768 2.429 12.029 1.00 0.00 O ATOM 0 H GLU A 15 5.191 5.852 10.717 1.00 0.00 H new ATOM 0 HA GLU A 15 6.853 4.273 8.940 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.010 4.666 11.590 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.787 3.414 11.662 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.412 1.845 11.446 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.747 2.444 9.833 1.00 0.00 H new ATOM 203 N GLU A 16 3.802 3.303 9.819 1.00 0.00 N ATOM 204 CA GLU A 16 2.654 2.482 9.426 1.00 0.00 C ATOM 205 C GLU A 16 2.339 2.644 7.941 1.00 0.00 C ATOM 206 O GLU A 16 1.939 1.675 7.315 1.00 0.00 O ATOM 207 CB GLU A 16 1.421 2.867 10.244 1.00 0.00 C ATOM 208 CG GLU A 16 1.350 2.221 11.642 1.00 0.00 C ATOM 209 CD GLU A 16 0.318 1.083 11.762 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.702 1.118 11.039 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.597 0.165 12.567 1.00 0.00 O ATOM 0 H GLU A 16 3.604 3.925 10.603 1.00 0.00 H new ATOM 0 HA GLU A 16 2.914 1.441 9.618 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.401 3.951 10.358 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.528 2.589 9.684 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.335 1.832 11.900 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.110 2.992 12.374 1.00 0.00 H new ATOM 218 N LEU A 17 2.601 3.817 7.352 1.00 0.00 N ATOM 219 CA LEU A 17 2.528 4.049 5.909 1.00 0.00 C ATOM 220 C LEU A 17 3.376 3.048 5.112 1.00 0.00 C ATOM 221 O LEU A 17 2.888 2.450 4.151 1.00 0.00 O ATOM 222 CB LEU A 17 2.951 5.502 5.619 1.00 0.00 C ATOM 223 CG LEU A 17 1.953 6.212 4.689 1.00 0.00 C ATOM 224 CD1 LEU A 17 2.033 7.733 4.859 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.196 5.844 3.220 1.00 0.00 C ATOM 0 H LEU A 17 2.875 4.647 7.878 1.00 0.00 H new ATOM 0 HA LEU A 17 1.500 3.894 5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.029 6.052 6.557 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.941 5.508 5.163 1.00 0.00 H new ATOM 0 HG LEU A 17 0.955 5.874 4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.318 8.212 4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.799 7.997 5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.040 8.074 4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.473 6.363 2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.205 6.139 2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.082 4.768 3.091 1.00 0.00 H new ATOM 237 N SER A 18 4.626 2.827 5.538 1.00 0.00 N ATOM 238 CA SER A 18 5.506 1.827 4.938 1.00 0.00 C ATOM 239 C SER A 18 4.917 0.429 5.093 1.00 0.00 C ATOM 240 O SER A 18 4.870 -0.313 4.116 1.00 0.00 O ATOM 241 CB SER A 18 6.911 1.882 5.550 1.00 0.00 C ATOM 242 OG SER A 18 7.859 1.514 4.569 1.00 0.00 O ATOM 0 H SER A 18 5.052 3.340 6.310 1.00 0.00 H new ATOM 0 HA SER A 18 5.590 2.056 3.876 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.122 2.886 5.918 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.975 1.209 6.405 1.00 0.00 H new ATOM 0 HG SER A 18 8.759 1.549 4.955 1.00 0.00 H new ATOM 248 N ARG A 19 4.398 0.089 6.284 1.00 0.00 N ATOM 249 CA ARG A 19 3.686 -1.175 6.524 1.00 0.00 C ATOM 250 C ARG A 19 2.441 -1.311 5.640 1.00 0.00 C ATOM 251 O ARG A 19 2.178 -2.399 5.146 1.00 0.00 O ATOM 252 CB ARG A 19 3.341 -1.306 8.019 1.00 0.00 C ATOM 253 CG ARG A 19 2.876 -2.717 8.434 1.00 0.00 C ATOM 254 CD ARG A 19 3.928 -3.511 9.230 1.00 0.00 C ATOM 255 NE ARG A 19 4.709 -4.434 8.379 1.00 0.00 N ATOM 256 CZ ARG A 19 5.787 -4.166 7.649 1.00 0.00 C ATOM 257 NH1 ARG A 19 6.318 -2.967 7.604 1.00 0.00 N ATOM 258 NH2 ARG A 19 6.363 -5.102 6.932 1.00 0.00 N ATOM 0 H ARG A 19 4.461 0.685 7.109 1.00 0.00 H new ATOM 0 HA ARG A 19 4.347 -1.996 6.247 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.217 -1.035 8.609 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.557 -0.589 8.265 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.971 -2.629 9.035 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.611 -3.280 7.539 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.607 -2.815 9.722 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.430 -4.080 10.015 1.00 0.00 H new ATOM 0 HE ARG A 19 4.379 -5.399 8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.903 -2.205 8.140 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.146 -2.797 7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.984 -6.049 6.930 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.190 -4.883 6.376 1.00 0.00 H new ATOM 272 N TYR A 20 1.722 -0.219 5.383 1.00 0.00 N ATOM 273 CA TYR A 20 0.539 -0.152 4.530 1.00 0.00 C ATOM 274 C TYR A 20 0.910 -0.498 3.084 1.00 0.00 C ATOM 275 O TYR A 20 0.342 -1.410 2.483 1.00 0.00 O ATOM 276 CB TYR A 20 -0.092 1.257 4.665 1.00 0.00 C ATOM 277 CG TYR A 20 -1.589 1.325 4.893 1.00 0.00 C ATOM 278 CD1 TYR A 20 -2.242 0.390 5.724 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.320 2.392 4.335 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.632 0.469 5.926 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.704 2.494 4.570 1.00 0.00 C ATOM 282 CZ TYR A 20 -4.368 1.520 5.344 1.00 0.00 C ATOM 283 OH TYR A 20 -5.713 1.596 5.526 1.00 0.00 O ATOM 0 H TYR A 20 1.962 0.687 5.785 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.204 -0.886 4.843 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.400 1.770 5.492 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.138 1.819 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.672 -0.390 6.207 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.819 3.131 3.727 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.134 -0.275 6.526 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.260 3.322 4.156 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.063 2.382 5.057 1.00 0.00 H new ATOM 293 N TYR A 21 1.917 0.190 2.543 1.00 0.00 N ATOM 294 CA TYR A 21 2.406 -0.030 1.183 1.00 0.00 C ATOM 295 C TYR A 21 3.126 -1.380 1.015 1.00 0.00 C ATOM 296 O TYR A 21 3.016 -2.011 -0.036 1.00 0.00 O ATOM 297 CB TYR A 21 3.291 1.165 0.786 1.00 0.00 C ATOM 298 CG TYR A 21 2.728 2.000 -0.349 1.00 0.00 C ATOM 299 CD1 TYR A 21 1.405 2.491 -0.292 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.541 2.304 -1.457 1.00 0.00 C ATOM 301 CE1 TYR A 21 0.897 3.283 -1.342 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.041 3.100 -2.502 1.00 0.00 C ATOM 303 CZ TYR A 21 1.723 3.600 -2.445 1.00 0.00 C ATOM 304 OH TYR A 21 1.266 4.398 -3.450 1.00 0.00 O ATOM 0 H TYR A 21 2.420 0.923 3.043 1.00 0.00 H new ATOM 0 HA TYR A 21 1.554 -0.090 0.506 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.433 1.804 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.275 0.795 0.498 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.781 2.259 0.558 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.551 1.925 -1.504 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.119 3.646 -1.304 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.668 3.330 -3.351 1.00 0.00 H new ATOM 0 HH TYR A 21 1.969 4.510 -4.124 1.00 0.00 H new ATOM 314 N ALA A 22 3.804 -1.867 2.060 1.00 0.00 N ATOM 315 CA ALA A 22 4.483 -3.161 2.086 1.00 0.00 C ATOM 316 C ALA A 22 3.563 -4.337 2.479 1.00 0.00 C ATOM 317 O ALA A 22 4.019 -5.481 2.504 1.00 0.00 O ATOM 318 CB ALA A 22 5.707 -3.044 3.004 1.00 0.00 C ATOM 0 H ALA A 22 3.896 -1.353 2.936 1.00 0.00 H new ATOM 0 HA ALA A 22 4.802 -3.404 1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.229 -4.000 3.038 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.379 -2.277 2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.384 -2.771 4.009 1.00 0.00 H new ATOM 324 N SER A 23 2.271 -4.086 2.739 1.00 0.00 N ATOM 325 CA SER A 23 1.278 -5.125 3.034 1.00 0.00 C ATOM 326 C SER A 23 0.652 -5.706 1.764 1.00 0.00 C ATOM 327 O SER A 23 0.252 -6.872 1.752 1.00 0.00 O ATOM 328 CB SER A 23 0.180 -4.576 3.961 1.00 0.00 C ATOM 329 OG SER A 23 0.311 -5.150 5.246 1.00 0.00 O ATOM 0 H SER A 23 1.883 -3.143 2.750 1.00 0.00 H new ATOM 0 HA SER A 23 1.805 -5.934 3.540 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.256 -3.491 4.027 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.804 -4.802 3.550 1.00 0.00 H new ATOM 0 HG SER A 23 -0.389 -4.797 5.835 1.00 0.00 H new ATOM 335 N LEU A 24 0.624 -4.928 0.672 1.00 0.00 N ATOM 336 CA LEU A 24 0.109 -5.368 -0.624 1.00 0.00 C ATOM 337 C LEU A 24 0.972 -6.493 -1.194 1.00 0.00 C ATOM 338 O LEU A 24 0.443 -7.538 -1.565 1.00 0.00 O ATOM 339 CB LEU A 24 -0.071 -4.148 -1.556 1.00 0.00 C ATOM 340 CG LEU A 24 0.654 -4.133 -2.923 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.028 -5.133 -3.903 1.00 0.00 C ATOM 342 CD2 LEU A 24 0.621 -2.742 -3.556 1.00 0.00 C ATOM 0 H LEU A 24 0.963 -3.966 0.668 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.883 -5.807 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.138 -4.036 -1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.248 -3.263 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 24 1.688 -4.419 -2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.562 -5.095 -4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.095 -6.139 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.019 -4.876 -4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.139 -2.766 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.414 -2.437 -3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.115 -2.030 -2.895 1.00 0.00 H new ATOM 354 N ARG A 25 2.300 -6.302 -1.207 1.00 0.00 N ATOM 355 CA ARG A 25 3.278 -7.284 -1.693 1.00 0.00 C ATOM 356 C ARG A 25 3.237 -8.586 -0.890 1.00 0.00 C ATOM 357 O ARG A 25 3.690 -9.612 -1.381 1.00 0.00 O ATOM 358 CB ARG A 25 4.690 -6.677 -1.641 1.00 0.00 C ATOM 359 CG ARG A 25 4.923 -5.554 -2.670 1.00 0.00 C ATOM 360 CD ARG A 25 5.829 -5.993 -3.835 1.00 0.00 C ATOM 361 NE ARG A 25 6.486 -4.836 -4.478 1.00 0.00 N ATOM 362 CZ ARG A 25 7.586 -4.216 -4.060 1.00 0.00 C ATOM 363 NH1 ARG A 25 8.242 -4.610 -2.987 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.051 -3.185 -4.723 1.00 0.00 N ATOM 0 H ARG A 25 2.732 -5.441 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 25 3.017 -7.530 -2.722 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.869 -6.283 -0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.422 -7.468 -1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.962 -5.225 -3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.372 -4.696 -2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.587 -6.684 -3.467 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.237 -6.533 -4.574 1.00 0.00 H new ATOM 0 HE ARG A 25 6.052 -4.477 -5.328 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.909 -5.412 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.083 -4.113 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.569 -2.858 -5.560 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.895 -2.710 -4.402 1.00 0.00 H new ATOM 378 N HIS A 26 2.672 -8.547 0.320 1.00 0.00 N ATOM 379 CA HIS A 26 2.443 -9.712 1.157 1.00 0.00 C ATOM 380 C HIS A 26 1.135 -10.411 0.773 1.00 0.00 C ATOM 381 O HIS A 26 1.169 -11.584 0.415 1.00 0.00 O ATOM 382 CB HIS A 26 2.488 -9.296 2.635 1.00 0.00 C ATOM 383 CG HIS A 26 3.152 -10.338 3.493 1.00 0.00 C ATOM 384 ND1 HIS A 26 4.397 -10.885 3.268 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.645 -10.909 4.628 1.00 0.00 C ATOM 386 CE1 HIS A 26 4.632 -11.775 4.247 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.596 -11.818 5.101 1.00 0.00 N ATOM 0 H HIS A 26 2.355 -7.678 0.749 1.00 0.00 H new ATOM 0 HA HIS A 26 3.235 -10.444 0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.025 -8.352 2.730 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.473 -9.123 2.994 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.686 -10.697 5.077 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.528 -12.372 4.335 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.518 -12.401 5.934 1.00 0.00 H new ATOM 395 N TYR A 27 0.005 -9.687 0.775 1.00 0.00 N ATOM 396 CA TYR A 27 -1.298 -10.193 0.327 1.00 0.00 C ATOM 397 C TYR A 27 -1.241 -10.809 -1.079 1.00 0.00 C ATOM 398 O TYR A 27 -1.764 -11.903 -1.283 1.00 0.00 O ATOM 399 CB TYR A 27 -2.341 -9.067 0.390 1.00 0.00 C ATOM 400 CG TYR A 27 -3.596 -9.333 -0.428 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.400 -10.458 -0.155 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.909 -8.494 -1.517 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.514 -10.746 -0.968 1.00 0.00 C ATOM 404 CE2 TYR A 27 -5.022 -8.778 -2.332 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.824 -9.907 -2.062 1.00 0.00 C ATOM 406 OH TYR A 27 -6.886 -10.192 -2.866 1.00 0.00 O ATOM 0 H TYR A 27 -0.028 -8.718 1.093 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.590 -10.997 1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.626 -8.908 1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.882 -8.142 0.040 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.162 -11.101 0.679 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.294 -7.631 -1.727 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.130 -11.607 -0.755 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.262 -8.132 -3.163 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.956 -9.512 -3.568 1.00 0.00 H new ATOM 416 N LEU A 28 -0.578 -10.142 -2.033 1.00 0.00 N ATOM 417 CA LEU A 28 -0.403 -10.674 -3.384 1.00 0.00 C ATOM 418 C LEU A 28 0.330 -12.019 -3.355 1.00 0.00 C ATOM 419 O LEU A 28 -0.149 -12.994 -3.931 1.00 0.00 O ATOM 420 CB LEU A 28 0.336 -9.660 -4.283 1.00 0.00 C ATOM 421 CG LEU A 28 -0.550 -9.051 -5.383 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.273 -8.046 -6.195 1.00 0.00 C ATOM 423 CD2 LEU A 28 -1.077 -10.111 -6.358 1.00 0.00 C ATOM 0 H LEU A 28 -0.152 -9.226 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.392 -10.843 -3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.732 -8.857 -3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.189 -10.154 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.397 -8.577 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.351 -7.612 -6.976 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.634 -7.255 -5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.123 -8.555 -6.650 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.697 -9.632 -7.116 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.237 -10.612 -6.840 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.672 -10.844 -5.812 1.00 0.00 H new ATOM 435 N ASN A 29 1.458 -12.089 -2.637 1.00 0.00 N ATOM 436 CA ASN A 29 2.209 -13.333 -2.498 1.00 0.00 C ATOM 437 C ASN A 29 1.435 -14.419 -1.718 1.00 0.00 C ATOM 438 O ASN A 29 1.680 -15.611 -1.902 1.00 0.00 O ATOM 439 CB ASN A 29 3.584 -13.072 -1.866 1.00 0.00 C ATOM 440 CG ASN A 29 4.708 -13.817 -2.575 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.519 -14.826 -3.241 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.917 -13.305 -2.464 1.00 0.00 N ATOM 0 H ASN A 29 1.867 -11.295 -2.145 1.00 0.00 H new ATOM 0 HA ASN A 29 2.356 -13.724 -3.505 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.792 -12.002 -1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.560 -13.371 -0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.705 -13.750 -2.935 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.065 -12.464 -1.907 1.00 0.00 H new ATOM 449 N LEU A 30 0.468 -14.010 -0.888 1.00 0.00 N ATOM 450 CA LEU A 30 -0.461 -14.878 -0.164 1.00 0.00 C ATOM 451 C LEU A 30 -1.587 -15.447 -1.047 1.00 0.00 C ATOM 452 O LEU A 30 -2.300 -16.357 -0.620 1.00 0.00 O ATOM 453 CB LEU A 30 -1.035 -14.101 1.043 1.00 0.00 C ATOM 454 CG LEU A 30 -0.387 -14.483 2.382 1.00 0.00 C ATOM 455 CD1 LEU A 30 -0.901 -13.569 3.501 1.00 0.00 C ATOM 456 CD2 LEU A 30 -0.707 -15.937 2.757 1.00 0.00 C ATOM 0 H LEU A 30 0.307 -13.021 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 30 0.099 -15.748 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.900 -13.033 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.108 -14.281 1.104 1.00 0.00 H new ATOM 0 HG LEU A 30 0.691 -14.369 2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.434 -13.851 4.445 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.653 -12.534 3.268 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.983 -13.672 3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.235 -16.179 3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.786 -16.061 2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.327 -16.604 1.984 1.00 0.00 H new ATOM 468 N VAL A 31 -1.724 -14.949 -2.283 1.00 0.00 N ATOM 469 CA VAL A 31 -2.665 -15.428 -3.308 1.00 0.00 C ATOM 470 C VAL A 31 -1.963 -16.309 -4.358 1.00 0.00 C ATOM 471 O VAL A 31 -2.638 -16.987 -5.136 1.00 0.00 O ATOM 472 CB VAL A 31 -3.390 -14.207 -3.925 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.165 -14.497 -5.218 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.388 -13.619 -2.914 1.00 0.00 C ATOM 0 H VAL A 31 -1.158 -14.167 -2.612 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.413 -16.075 -2.850 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.589 -13.512 -4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.637 -13.581 -5.572 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.478 -14.868 -5.978 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.931 -15.248 -5.023 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.893 -12.761 -3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.126 -14.376 -2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.854 -13.303 -2.018 1.00 0.00 H new ATOM 484 N THR A 32 -0.621 -16.359 -4.353 1.00 0.00 N ATOM 485 CA THR A 32 0.210 -17.203 -5.229 1.00 0.00 C ATOM 486 C THR A 32 -0.127 -18.689 -5.054 1.00 0.00 C ATOM 487 O THR A 32 -0.912 -19.067 -4.190 1.00 0.00 O ATOM 488 CB THR A 32 1.713 -16.990 -4.951 1.00 0.00 C ATOM 489 OG1 THR A 32 1.963 -15.672 -4.582 1.00 0.00 O ATOM 490 CG2 THR A 32 2.636 -17.226 -6.155 1.00 0.00 C ATOM 0 H THR A 32 -0.063 -15.791 -3.715 1.00 0.00 H new ATOM 0 HA THR A 32 -0.009 -16.905 -6.254 1.00 0.00 H new ATOM 0 HB THR A 32 1.928 -17.721 -4.172 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.859 -15.606 -4.190 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.671 -17.052 -5.860 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.526 -18.253 -6.502 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.368 -16.541 -6.959 1.00 0.00 H new ATOM 498 N ARG A 33 0.512 -19.574 -5.828 1.00 0.00 N ATOM 499 CA ARG A 33 0.201 -21.010 -5.881 1.00 0.00 C ATOM 500 C ARG A 33 0.164 -21.702 -4.517 1.00 0.00 C ATOM 501 O ARG A 33 -0.691 -22.555 -4.294 1.00 0.00 O ATOM 502 CB ARG A 33 1.214 -21.711 -6.802 1.00 0.00 C ATOM 503 CG ARG A 33 0.544 -22.544 -7.906 1.00 0.00 C ATOM 504 CD ARG A 33 0.785 -24.058 -7.765 1.00 0.00 C ATOM 505 NE ARG A 33 -0.406 -24.773 -7.269 1.00 0.00 N ATOM 506 CZ ARG A 33 -1.522 -25.001 -7.956 1.00 0.00 C ATOM 507 NH1 ARG A 33 -1.687 -24.542 -9.174 1.00 0.00 N ATOM 508 NH2 ARG A 33 -2.508 -25.686 -7.434 1.00 0.00 N ATOM 0 H ARG A 33 1.276 -19.308 -6.449 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.812 -21.092 -6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.859 -20.962 -7.261 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.854 -22.359 -6.203 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.529 -22.352 -7.894 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.916 -22.214 -8.876 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.075 -24.469 -8.732 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.618 -24.229 -7.083 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.371 -25.125 -6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.949 -23.995 -9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.553 -24.732 -9.678 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.428 -26.054 -6.486 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.357 -25.851 -7.975 1.00 0.00 H new ATOM 522 N GLN A 34 1.077 -21.309 -3.622 1.00 0.00 N ATOM 523 CA GLN A 34 1.125 -21.731 -2.223 1.00 0.00 C ATOM 524 C GLN A 34 -0.194 -21.476 -1.485 1.00 0.00 C ATOM 525 O GLN A 34 -0.655 -22.349 -0.752 1.00 0.00 O ATOM 526 CB GLN A 34 2.312 -21.046 -1.515 1.00 0.00 C ATOM 527 CG GLN A 34 2.249 -19.503 -1.487 1.00 0.00 C ATOM 528 CD GLN A 34 3.565 -18.878 -1.040 1.00 0.00 C ATOM 529 OE1 GLN A 34 3.677 -18.306 0.030 1.00 0.00 O ATOM 530 NE2 GLN A 34 4.611 -18.967 -1.842 1.00 0.00 N ATOM 0 H GLN A 34 1.830 -20.664 -3.864 1.00 0.00 H new ATOM 0 HA GLN A 34 1.274 -22.811 -2.203 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.365 -21.412 -0.490 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.235 -21.349 -2.009 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.993 -19.134 -2.480 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.452 -19.186 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.526 -19.444 -2.740 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.503 -18.559 -1.564 1.00 0.00 H new ATOM 539 N ARG A 35 -0.805 -20.304 -1.723 1.00 0.00 N ATOM 540 CA ARG A 35 -1.958 -19.754 -1.011 1.00 0.00 C ATOM 541 C ARG A 35 -1.768 -19.726 0.513 1.00 0.00 C ATOM 542 O ARG A 35 -0.716 -20.064 1.050 1.00 0.00 O ATOM 543 CB ARG A 35 -3.223 -20.504 -1.481 1.00 0.00 C ATOM 544 CG ARG A 35 -3.722 -20.005 -2.849 1.00 0.00 C ATOM 545 CD ARG A 35 -5.242 -19.840 -2.804 1.00 0.00 C ATOM 546 NE ARG A 35 -5.794 -19.479 -4.117 1.00 0.00 N ATOM 547 CZ ARG A 35 -7.082 -19.357 -4.411 1.00 0.00 C ATOM 548 NH1 ARG A 35 -8.023 -19.514 -3.506 1.00 0.00 N ATOM 549 NH2 ARG A 35 -7.458 -19.074 -5.634 1.00 0.00 N ATOM 0 H ARG A 35 -0.483 -19.681 -2.464 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.074 -18.700 -1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.009 -21.571 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.013 -20.379 -0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.249 -19.055 -3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.445 -20.713 -3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.698 -20.769 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.502 -19.071 -2.077 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.127 -19.307 -4.870 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.772 -19.737 -2.543 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.004 -19.413 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.759 -18.946 -6.366 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.450 -18.981 -5.854 1.00 0.00 H new ATOM 563 N TYR A 36 -2.807 -19.274 1.214 1.00 0.00 N ATOM 564 CA TYR A 36 -2.921 -19.376 2.666 1.00 0.00 C ATOM 565 C TYR A 36 -2.846 -20.839 3.148 1.00 0.00 C ATOM 566 O TYR A 36 -2.068 -21.198 4.018 1.00 0.00 O ATOM 567 CB TYR A 36 -4.244 -18.718 3.076 1.00 0.00 C ATOM 568 CG TYR A 36 -4.500 -18.749 4.566 1.00 0.00 C ATOM 569 CD1 TYR A 36 -4.012 -17.712 5.383 1.00 0.00 C ATOM 570 CD2 TYR A 36 -5.198 -19.832 5.138 1.00 0.00 C ATOM 571 CE1 TYR A 36 -4.230 -17.750 6.772 1.00 0.00 C ATOM 572 CE2 TYR A 36 -5.415 -19.877 6.526 1.00 0.00 C ATOM 573 CZ TYR A 36 -4.937 -18.832 7.344 1.00 0.00 C ATOM 574 OH TYR A 36 -5.147 -18.876 8.686 1.00 0.00 O ATOM 0 H TYR A 36 -3.609 -18.818 0.778 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.083 -18.864 3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.245 -17.682 2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.064 -19.221 2.564 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.470 -16.887 4.944 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.567 -20.628 4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.858 -16.954 7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.946 -20.709 6.965 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.650 -19.686 8.912 1.00 0.00 H new HETATM 584 N NH2 A 37 -3.657 -21.733 2.606 1.00 0.00 N TER 587 NH2 A 37