USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 Single : A 7 TYR OH : rot 54:sc= 0.262 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 114:sc= 0.112 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= -0.0806 X(o=-0.081,f=-0.56) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 3.762 0.043 -4.125 1.00 0.00 N ATOM 71 CA PRO A 5 3.780 1.332 -4.795 1.00 0.00 C ATOM 72 C PRO A 5 4.442 2.364 -3.874 1.00 0.00 C ATOM 73 O PRO A 5 4.138 2.433 -2.680 1.00 0.00 O ATOM 74 CB PRO A 5 2.321 1.649 -5.147 1.00 0.00 C ATOM 75 CG PRO A 5 1.465 0.735 -4.266 1.00 0.00 C ATOM 76 CD PRO A 5 2.415 -0.315 -3.701 1.00 0.00 C ATOM 0 HA PRO A 5 4.367 1.340 -5.713 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.093 2.698 -4.958 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.126 1.466 -6.204 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.988 1.300 -3.466 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.668 0.269 -4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.350 -0.345 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.149 -1.308 -4.064 1.00 0.00 H new ATOM 84 N GLU A 6 5.404 3.118 -4.415 1.00 0.00 N ATOM 85 CA GLU A 6 6.045 4.209 -3.683 1.00 0.00 C ATOM 86 C GLU A 6 5.038 5.329 -3.357 1.00 0.00 C ATOM 87 O GLU A 6 3.946 5.391 -3.927 1.00 0.00 O ATOM 88 CB GLU A 6 7.245 4.754 -4.480 1.00 0.00 C ATOM 89 CG GLU A 6 8.419 5.095 -3.549 1.00 0.00 C ATOM 90 CD GLU A 6 9.361 6.158 -4.134 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.697 6.059 -5.339 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.763 7.038 -3.342 1.00 0.00 O ATOM 0 H GLU A 6 5.756 2.989 -5.364 1.00 0.00 H new ATOM 0 HA GLU A 6 6.413 3.816 -2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.563 4.015 -5.215 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.944 5.644 -5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.028 5.450 -2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.987 4.188 -3.343 1.00 0.00 H new ATOM 99 N TYR A 7 5.415 6.233 -2.446 1.00 0.00 N ATOM 100 CA TYR A 7 4.549 7.307 -1.964 1.00 0.00 C ATOM 101 C TYR A 7 5.127 8.681 -2.333 1.00 0.00 C ATOM 102 O TYR A 7 6.344 8.848 -2.257 1.00 0.00 O ATOM 103 CB TYR A 7 4.383 7.166 -0.442 1.00 0.00 C ATOM 104 CG TYR A 7 3.056 7.698 0.051 1.00 0.00 C ATOM 105 CD1 TYR A 7 1.895 6.965 -0.244 1.00 0.00 C ATOM 106 CD2 TYR A 7 2.964 8.924 0.738 1.00 0.00 C ATOM 107 CE1 TYR A 7 0.634 7.443 0.147 1.00 0.00 C ATOM 108 CE2 TYR A 7 1.701 9.424 1.113 1.00 0.00 C ATOM 109 CZ TYR A 7 0.535 8.679 0.815 1.00 0.00 C ATOM 110 OH TYR A 7 -0.695 9.146 1.146 1.00 0.00 O ATOM 0 H TYR A 7 6.342 6.237 -2.020 1.00 0.00 H new ATOM 0 HA TYR A 7 3.572 7.230 -2.440 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.474 6.115 -0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.192 7.698 0.059 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.973 6.028 -0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.859 9.479 0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.255 6.866 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.623 10.371 1.626 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.178 8.463 1.657 1.00 0.00 H new ATOM 120 N PRO A 8 4.296 9.683 -2.689 1.00 0.00 N ATOM 121 CA PRO A 8 4.795 11.016 -3.024 1.00 0.00 C ATOM 122 C PRO A 8 5.320 11.762 -1.790 1.00 0.00 C ATOM 123 O PRO A 8 6.386 12.373 -1.847 1.00 0.00 O ATOM 124 CB PRO A 8 3.621 11.748 -3.682 1.00 0.00 C ATOM 125 CG PRO A 8 2.366 11.007 -3.217 1.00 0.00 C ATOM 126 CD PRO A 8 2.844 9.618 -2.796 1.00 0.00 C ATOM 0 HA PRO A 8 5.650 10.958 -3.698 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.593 12.795 -3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.707 11.731 -4.768 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.889 11.526 -2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.629 10.942 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.399 9.329 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.544 8.868 -3.528 1.00 0.00 H new ATOM 134 N GLY A 9 4.569 11.711 -0.684 1.00 0.00 N ATOM 135 CA GLY A 9 4.863 12.404 0.567 1.00 0.00 C ATOM 136 C GLY A 9 3.749 13.387 0.934 1.00 0.00 C ATOM 137 O GLY A 9 2.571 13.119 0.706 1.00 0.00 O ATOM 0 H GLY A 9 3.709 11.165 -0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.986 11.675 1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.808 12.940 0.475 1.00 0.00 H new ATOM 141 N GLU A 10 4.140 14.525 1.511 1.00 0.00 N ATOM 142 CA GLU A 10 3.266 15.611 1.974 1.00 0.00 C ATOM 143 C GLU A 10 3.415 16.850 1.066 1.00 0.00 C ATOM 144 O GLU A 10 3.726 17.945 1.526 1.00 0.00 O ATOM 145 CB GLU A 10 3.546 15.866 3.478 1.00 0.00 C ATOM 146 CG GLU A 10 2.462 15.238 4.365 1.00 0.00 C ATOM 147 CD GLU A 10 2.897 15.176 5.836 1.00 0.00 C ATOM 148 OE1 GLU A 10 3.718 14.286 6.168 1.00 0.00 O ATOM 149 OE2 GLU A 10 2.402 16.029 6.610 1.00 0.00 O ATOM 0 H GLU A 10 5.126 14.727 1.678 1.00 0.00 H new ATOM 0 HA GLU A 10 2.214 15.336 1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.519 15.453 3.743 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.593 16.939 3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.543 15.818 4.282 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.238 14.232 4.009 1.00 0.00 H new ATOM 156 N ASP A 11 3.221 16.665 -0.250 1.00 0.00 N ATOM 157 CA ASP A 11 3.268 17.739 -1.257 1.00 0.00 C ATOM 158 C ASP A 11 2.534 17.301 -2.544 1.00 0.00 C ATOM 159 O ASP A 11 3.141 17.012 -3.576 1.00 0.00 O ATOM 160 CB ASP A 11 4.733 18.165 -1.522 1.00 0.00 C ATOM 161 CG ASP A 11 4.868 19.620 -2.012 1.00 0.00 C ATOM 162 OD1 ASP A 11 3.983 20.074 -2.780 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.865 20.267 -1.601 1.00 0.00 O ATOM 0 H ASP A 11 3.023 15.748 -0.652 1.00 0.00 H new ATOM 0 HA ASP A 11 2.746 18.616 -0.876 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.311 18.043 -0.606 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.169 17.497 -2.265 1.00 0.00 H new ATOM 168 N ALA A 12 1.207 17.164 -2.462 1.00 0.00 N ATOM 169 CA ALA A 12 0.359 16.764 -3.584 1.00 0.00 C ATOM 170 C ALA A 12 -1.068 17.311 -3.430 1.00 0.00 C ATOM 171 O ALA A 12 -1.433 17.857 -2.387 1.00 0.00 O ATOM 172 CB ALA A 12 0.387 15.228 -3.718 1.00 0.00 C ATOM 0 H ALA A 12 0.686 17.331 -1.601 1.00 0.00 H new ATOM 0 HA ALA A 12 0.750 17.196 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.244 14.924 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.410 14.897 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.015 14.776 -2.799 1.00 0.00 H new ATOM 178 N SER A 13 -1.877 17.156 -4.485 1.00 0.00 N ATOM 179 CA SER A 13 -3.283 17.558 -4.484 1.00 0.00 C ATOM 180 C SER A 13 -4.092 16.810 -3.414 1.00 0.00 C ATOM 181 O SER A 13 -3.808 15.637 -3.153 1.00 0.00 O ATOM 182 CB SER A 13 -3.910 17.307 -5.863 1.00 0.00 C ATOM 183 OG SER A 13 -4.057 18.534 -6.546 1.00 0.00 O ATOM 0 H SER A 13 -1.570 16.746 -5.367 1.00 0.00 H new ATOM 0 HA SER A 13 -3.313 18.622 -4.252 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.282 16.630 -6.442 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.880 16.823 -5.750 1.00 0.00 H new ATOM 0 HG SER A 13 -4.456 18.373 -7.427 1.00 0.00 H new ATOM 189 N PRO A 14 -5.163 17.435 -2.876 1.00 0.00 N ATOM 190 CA PRO A 14 -5.985 16.859 -1.813 1.00 0.00 C ATOM 191 C PRO A 14 -6.804 15.646 -2.278 1.00 0.00 C ATOM 192 O PRO A 14 -7.336 14.920 -1.443 1.00 0.00 O ATOM 193 CB PRO A 14 -6.889 17.995 -1.321 1.00 0.00 C ATOM 194 CG PRO A 14 -6.965 18.982 -2.485 1.00 0.00 C ATOM 195 CD PRO A 14 -5.734 18.694 -3.342 1.00 0.00 C ATOM 0 HA PRO A 14 -5.353 16.470 -1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.879 17.623 -1.055 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.476 18.468 -0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.883 18.845 -3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.963 20.012 -2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.007 18.625 -4.395 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.007 19.501 -3.253 1.00 0.00 H new ATOM 203 N GLU A 15 -6.879 15.415 -3.596 1.00 0.00 N ATOM 204 CA GLU A 15 -7.537 14.263 -4.207 1.00 0.00 C ATOM 205 C GLU A 15 -6.539 13.140 -4.544 1.00 0.00 C ATOM 206 O GLU A 15 -6.786 11.987 -4.196 1.00 0.00 O ATOM 207 CB GLU A 15 -8.297 14.704 -5.469 1.00 0.00 C ATOM 208 CG GLU A 15 -9.599 13.906 -5.630 1.00 0.00 C ATOM 209 CD GLU A 15 -10.799 14.625 -5.001 1.00 0.00 C ATOM 210 OE1 GLU A 15 -11.041 14.399 -3.793 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.493 15.345 -5.748 1.00 0.00 O ATOM 0 H GLU A 15 -6.469 16.047 -4.283 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.243 13.859 -3.481 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.523 15.769 -5.409 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.667 14.561 -6.347 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.792 13.739 -6.690 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.482 12.925 -5.168 1.00 0.00 H new ATOM 218 N GLU A 16 -5.413 13.462 -5.205 1.00 0.00 N ATOM 219 CA GLU A 16 -4.371 12.498 -5.602 1.00 0.00 C ATOM 220 C GLU A 16 -3.837 11.748 -4.375 1.00 0.00 C ATOM 221 O GLU A 16 -3.922 10.523 -4.314 1.00 0.00 O ATOM 222 CB GLU A 16 -3.216 13.196 -6.363 1.00 0.00 C ATOM 223 CG GLU A 16 -2.910 12.637 -7.766 1.00 0.00 C ATOM 224 CD GLU A 16 -2.526 11.151 -7.830 1.00 0.00 C ATOM 225 OE1 GLU A 16 -3.460 10.321 -7.725 1.00 0.00 O ATOM 226 OE2 GLU A 16 -1.325 10.869 -8.078 1.00 0.00 O ATOM 0 H GLU A 16 -5.197 14.419 -5.484 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.825 11.776 -6.280 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.455 14.255 -6.458 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.312 13.126 -5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.785 12.793 -8.396 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.097 13.221 -8.199 1.00 0.00 H new ATOM 233 N LEU A 17 -3.345 12.477 -3.359 1.00 0.00 N ATOM 234 CA LEU A 17 -2.875 11.857 -2.114 1.00 0.00 C ATOM 235 C LEU A 17 -3.996 11.086 -1.387 1.00 0.00 C ATOM 236 O LEU A 17 -3.743 10.029 -0.810 1.00 0.00 O ATOM 237 CB LEU A 17 -2.165 12.896 -1.226 1.00 0.00 C ATOM 238 CG LEU A 17 -3.102 13.907 -0.534 1.00 0.00 C ATOM 239 CD1 LEU A 17 -3.580 13.423 0.843 1.00 0.00 C ATOM 240 CD2 LEU A 17 -2.397 15.251 -0.327 1.00 0.00 C ATOM 0 H LEU A 17 -3.264 13.494 -3.378 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.133 11.100 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.594 12.369 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.449 13.446 -1.837 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.961 14.013 -1.196 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.236 14.173 1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.125 12.486 0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.719 13.266 1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.078 15.947 0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.515 15.107 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.096 15.657 -1.293 1.00 0.00 H new ATOM 252 N SER A 18 -5.240 11.593 -1.444 1.00 0.00 N ATOM 253 CA SER A 18 -6.429 10.944 -0.873 1.00 0.00 C ATOM 254 C SER A 18 -6.644 9.560 -1.494 1.00 0.00 C ATOM 255 O SER A 18 -6.849 8.575 -0.783 1.00 0.00 O ATOM 256 CB SER A 18 -7.682 11.808 -1.092 1.00 0.00 C ATOM 257 OG SER A 18 -8.115 12.430 0.103 1.00 0.00 O ATOM 0 H SER A 18 -5.449 12.482 -1.897 1.00 0.00 H new ATOM 0 HA SER A 18 -6.262 10.830 0.198 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.469 12.571 -1.841 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.485 11.187 -1.489 1.00 0.00 H new ATOM 0 HG SER A 18 -8.001 13.400 0.027 1.00 0.00 H new ATOM 263 N ARG A 19 -6.561 9.480 -2.830 1.00 0.00 N ATOM 264 CA ARG A 19 -6.670 8.233 -3.598 1.00 0.00 C ATOM 265 C ARG A 19 -5.478 7.315 -3.363 1.00 0.00 C ATOM 266 O ARG A 19 -5.682 6.125 -3.118 1.00 0.00 O ATOM 267 CB ARG A 19 -6.767 8.549 -5.092 1.00 0.00 C ATOM 268 CG ARG A 19 -8.106 9.205 -5.436 1.00 0.00 C ATOM 269 CD ARG A 19 -7.956 10.074 -6.686 1.00 0.00 C ATOM 270 NE ARG A 19 -9.188 10.836 -6.940 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.310 10.389 -7.482 1.00 0.00 C ATOM 272 NH1 ARG A 19 -10.412 9.156 -7.921 1.00 0.00 N ATOM 273 NH2 ARG A 19 -11.354 11.179 -7.583 1.00 0.00 N ATOM 0 H ARG A 19 -6.413 10.299 -3.419 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.570 7.720 -3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.951 9.212 -5.379 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.651 7.631 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.863 8.439 -5.604 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.448 9.813 -4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.118 10.759 -6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.727 9.446 -7.547 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.177 11.819 -6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.617 8.521 -7.848 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.286 8.833 -8.335 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.302 12.139 -7.243 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.217 10.832 -8.001 1.00 0.00 H new ATOM 287 N TYR A 20 -4.261 7.872 -3.408 1.00 0.00 N ATOM 288 CA TYR A 20 -3.020 7.176 -3.076 1.00 0.00 C ATOM 289 C TYR A 20 -3.185 6.407 -1.780 1.00 0.00 C ATOM 290 O TYR A 20 -3.042 5.191 -1.800 1.00 0.00 O ATOM 291 CB TYR A 20 -1.845 8.151 -2.930 1.00 0.00 C ATOM 292 CG TYR A 20 -0.888 8.180 -4.093 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.221 7.002 -4.483 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.634 9.392 -4.756 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.678 7.031 -5.564 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.270 9.427 -5.830 1.00 0.00 C ATOM 297 CZ TYR A 20 0.914 8.243 -6.247 1.00 0.00 C ATOM 298 OH TYR A 20 1.748 8.274 -7.321 1.00 0.00 O ATOM 0 H TYR A 20 -4.113 8.843 -3.683 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.802 6.491 -3.895 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.243 9.155 -2.782 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.289 7.893 -2.029 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.400 6.078 -3.953 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.133 10.296 -4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.186 6.129 -5.870 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.472 10.359 -6.336 1.00 0.00 H new ATOM 0 HH TYR A 20 1.796 9.188 -7.672 1.00 0.00 H new ATOM 308 N TYR A 21 -3.535 7.108 -0.693 1.00 0.00 N ATOM 309 CA TYR A 21 -3.805 6.512 0.608 1.00 0.00 C ATOM 310 C TYR A 21 -4.698 5.284 0.502 1.00 0.00 C ATOM 311 O TYR A 21 -4.307 4.231 0.990 1.00 0.00 O ATOM 312 CB TYR A 21 -4.452 7.539 1.549 1.00 0.00 C ATOM 313 CG TYR A 21 -3.509 8.161 2.552 1.00 0.00 C ATOM 314 CD1 TYR A 21 -2.755 7.333 3.408 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.419 9.561 2.661 1.00 0.00 C ATOM 316 CE1 TYR A 21 -1.912 7.906 4.375 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.580 10.141 3.634 1.00 0.00 C ATOM 318 CZ TYR A 21 -1.833 9.307 4.498 1.00 0.00 C ATOM 319 OH TYR A 21 -1.048 9.831 5.476 1.00 0.00 O ATOM 0 H TYR A 21 -3.638 8.123 -0.701 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.845 6.196 1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.896 8.333 0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.266 7.055 2.088 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.825 6.259 3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.993 10.192 1.999 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.325 7.273 5.024 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.508 11.215 3.719 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.090 10.809 5.440 1.00 0.00 H new ATOM 329 N ALA A 22 -5.872 5.414 -0.130 1.00 0.00 N ATOM 330 CA ALA A 22 -6.815 4.320 -0.341 1.00 0.00 C ATOM 331 C ALA A 22 -6.168 3.129 -1.065 1.00 0.00 C ATOM 332 O ALA A 22 -6.217 2.010 -0.554 1.00 0.00 O ATOM 333 CB ALA A 22 -8.056 4.846 -1.085 1.00 0.00 C ATOM 0 H ALA A 22 -6.194 6.302 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.128 3.940 0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.760 4.029 -1.242 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.533 5.626 -0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.755 5.256 -2.049 1.00 0.00 H new ATOM 339 N SER A 23 -5.545 3.363 -2.228 1.00 0.00 N ATOM 340 CA SER A 23 -4.870 2.322 -3.018 1.00 0.00 C ATOM 341 C SER A 23 -3.724 1.651 -2.240 1.00 0.00 C ATOM 342 O SER A 23 -3.585 0.428 -2.254 1.00 0.00 O ATOM 343 CB SER A 23 -4.350 2.922 -4.332 1.00 0.00 C ATOM 344 OG SER A 23 -4.407 1.954 -5.363 1.00 0.00 O ATOM 0 H SER A 23 -5.494 4.289 -2.652 1.00 0.00 H new ATOM 0 HA SER A 23 -5.602 1.545 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.947 3.792 -4.605 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.324 3.267 -4.203 1.00 0.00 H new ATOM 0 HG SER A 23 -4.075 2.345 -6.198 1.00 0.00 H new ATOM 350 N LEU A 24 -2.922 2.442 -1.518 1.00 0.00 N ATOM 351 CA LEU A 24 -1.861 1.965 -0.631 1.00 0.00 C ATOM 352 C LEU A 24 -2.436 1.113 0.512 1.00 0.00 C ATOM 353 O LEU A 24 -1.977 -0.003 0.753 1.00 0.00 O ATOM 354 CB LEU A 24 -1.060 3.163 -0.071 1.00 0.00 C ATOM 355 CG LEU A 24 0.455 3.027 -0.286 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.840 3.592 -1.658 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.197 3.770 0.826 1.00 0.00 C ATOM 0 H LEU A 24 -2.997 3.459 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.188 1.332 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.408 4.080 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.262 3.261 0.996 1.00 0.00 H new ATOM 0 HG LEU A 24 0.734 1.974 -0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.916 3.492 -1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.315 3.041 -2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.563 4.645 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.272 3.674 0.674 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.921 4.824 0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.928 3.342 1.792 1.00 0.00 H new ATOM 369 N ARG A 25 -3.470 1.613 1.204 1.00 0.00 N ATOM 370 CA ARG A 25 -4.179 0.876 2.258 1.00 0.00 C ATOM 371 C ARG A 25 -4.794 -0.416 1.740 1.00 0.00 C ATOM 372 O ARG A 25 -4.751 -1.426 2.434 1.00 0.00 O ATOM 373 CB ARG A 25 -5.285 1.727 2.906 1.00 0.00 C ATOM 374 CG ARG A 25 -4.952 2.014 4.370 1.00 0.00 C ATOM 375 CD ARG A 25 -6.103 2.765 5.055 1.00 0.00 C ATOM 376 NE ARG A 25 -6.130 4.200 4.711 1.00 0.00 N ATOM 377 CZ ARG A 25 -5.292 5.134 5.148 1.00 0.00 C ATOM 378 NH1 ARG A 25 -4.289 4.842 5.945 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.449 6.384 4.788 1.00 0.00 N ATOM 0 H ARG A 25 -3.841 2.550 1.045 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.426 0.634 3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.396 2.665 2.362 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.240 1.205 2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.760 1.078 4.894 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.039 2.606 4.430 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.051 2.309 4.769 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.011 2.656 6.136 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.866 4.505 4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.139 3.878 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.661 5.579 6.265 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.217 6.644 4.170 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.803 7.097 5.126 1.00 0.00 H new ATOM 393 N HIS A 26 -5.352 -0.397 0.529 1.00 0.00 N ATOM 394 CA HIS A 26 -5.898 -1.589 -0.102 1.00 0.00 C ATOM 395 C HIS A 26 -4.841 -2.698 -0.185 1.00 0.00 C ATOM 396 O HIS A 26 -5.140 -3.830 0.191 1.00 0.00 O ATOM 397 CB HIS A 26 -6.479 -1.259 -1.481 1.00 0.00 C ATOM 398 CG HIS A 26 -7.064 -2.466 -2.173 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.491 -3.628 -1.568 1.00 0.00 N ATOM 400 CD2 HIS A 26 -7.186 -2.635 -3.524 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.874 -4.475 -2.537 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.703 -3.914 -3.744 1.00 0.00 N ATOM 0 H HIS A 26 -5.436 0.447 -0.038 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.714 -1.960 0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.252 -0.498 -1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.696 -0.831 -2.107 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.929 -1.911 -4.283 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -8.265 -5.468 -2.369 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.910 -4.339 -4.648 1.00 0.00 H new ATOM 410 N TYR A 27 -3.601 -2.373 -0.578 1.00 0.00 N ATOM 411 CA TYR A 27 -2.469 -3.302 -0.499 1.00 0.00 C ATOM 412 C TYR A 27 -2.312 -3.892 0.923 1.00 0.00 C ATOM 413 O TYR A 27 -2.221 -5.114 1.077 1.00 0.00 O ATOM 414 CB TYR A 27 -1.176 -2.641 -1.040 1.00 0.00 C ATOM 415 CG TYR A 27 0.038 -2.791 -0.135 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.464 -4.078 0.243 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.631 -1.658 0.459 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.349 -4.229 1.319 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.606 -1.806 1.461 1.00 0.00 C ATOM 420 CZ TYR A 27 1.947 -3.100 1.912 1.00 0.00 C ATOM 421 OH TYR A 27 2.846 -3.269 2.918 1.00 0.00 O ATOM 0 H TYR A 27 -3.357 -1.459 -0.959 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.675 -4.154 -1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.943 -3.073 -2.013 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.365 -1.579 -1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.110 -4.946 -0.294 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.334 -0.669 0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.574 -5.216 1.695 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.090 -0.937 1.882 1.00 0.00 H new ATOM 0 HH TYR A 27 3.168 -2.394 3.219 1.00 0.00 H new ATOM 431 N LEU A 28 -2.307 -3.051 1.967 1.00 0.00 N ATOM 432 CA LEU A 28 -2.253 -3.489 3.373 1.00 0.00 C ATOM 433 C LEU A 28 -3.455 -4.358 3.796 1.00 0.00 C ATOM 434 O LEU A 28 -3.402 -4.992 4.849 1.00 0.00 O ATOM 435 CB LEU A 28 -2.114 -2.260 4.292 1.00 0.00 C ATOM 436 CG LEU A 28 -0.656 -1.780 4.407 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.566 -0.253 4.455 1.00 0.00 C ATOM 438 CD2 LEU A 28 0.005 -2.374 5.657 1.00 0.00 C ATOM 0 H LEU A 28 -2.341 -2.037 1.860 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.377 -4.130 3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.732 -1.449 3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.493 -2.506 5.284 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.129 -2.124 3.517 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.479 0.048 4.536 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.994 0.166 3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.118 0.117 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.036 -2.025 5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.544 -2.058 6.544 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.006 -3.462 5.592 1.00 0.00 H new ATOM 450 N ASN A 29 -4.501 -4.435 2.967 1.00 0.00 N ATOM 451 CA ASN A 29 -5.635 -5.343 3.100 1.00 0.00 C ATOM 452 C ASN A 29 -5.551 -6.581 2.181 1.00 0.00 C ATOM 453 O ASN A 29 -6.263 -7.548 2.437 1.00 0.00 O ATOM 454 CB ASN A 29 -6.923 -4.546 2.808 1.00 0.00 C ATOM 455 CG ASN A 29 -7.894 -4.588 3.972 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.057 -3.635 4.719 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.579 -5.699 4.149 1.00 0.00 N ATOM 0 H ASN A 29 -4.580 -3.835 2.146 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.631 -5.735 4.117 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.666 -3.510 2.588 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.406 -4.951 1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.251 -5.768 4.914 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.438 -6.491 3.521 1.00 0.00 H new ATOM 464 N LEU A 30 -4.723 -6.553 1.124 1.00 0.00 N ATOM 465 CA LEU A 30 -4.528 -7.637 0.153 1.00 0.00 C ATOM 466 C LEU A 30 -3.795 -8.816 0.802 1.00 0.00 C ATOM 467 O LEU A 30 -4.413 -9.816 1.159 1.00 0.00 O ATOM 468 CB LEU A 30 -3.769 -7.114 -1.096 1.00 0.00 C ATOM 469 CG LEU A 30 -4.636 -6.904 -2.344 1.00 0.00 C ATOM 470 CD1 LEU A 30 -3.797 -6.216 -3.427 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.132 -8.252 -2.881 1.00 0.00 C ATOM 0 H LEU A 30 -4.147 -5.737 0.916 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.504 -7.995 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.291 -6.168 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.973 -7.818 -1.340 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.495 -6.287 -2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.407 -6.063 -4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.446 -5.252 -3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.941 -6.843 -3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.746 -8.087 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.278 -8.876 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.726 -8.752 -2.116 1.00 0.00 H new ATOM 483 N VAL A 31 -2.471 -8.688 0.953 1.00 0.00 N ATOM 484 CA VAL A 31 -1.626 -9.671 1.639 1.00 0.00 C ATOM 485 C VAL A 31 -1.337 -9.235 3.074 1.00 0.00 C ATOM 486 O VAL A 31 -0.931 -10.074 3.869 1.00 0.00 O ATOM 487 CB VAL A 31 -0.346 -9.970 0.812 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.735 -10.745 1.586 1.00 0.00 C ATOM 489 CG2 VAL A 31 -0.713 -10.767 -0.454 1.00 0.00 C ATOM 0 H VAL A 31 -1.950 -7.887 0.597 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.167 -10.615 1.714 1.00 0.00 H new ATOM 0 HB VAL A 31 0.077 -8.997 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.596 -10.914 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.044 -10.167 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.332 -11.704 1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.190 -10.973 -1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.184 -11.708 -0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.406 -10.185 -1.062 1.00 0.00 H new