USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 Set 1.1: A 15 GLN : amide:sc= -0.495 X(o=-1.4,f=-1.9) USER MOD Set 1.2: A 31 TYR OH : rot 90:sc= -0.916 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.113 (180deg=-0.682) USER MOD Single : A 22 ASN : amide:sc=-0.00833 X(o=-0.0083,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.76! K(o=-1.8!,f=-0.015) USER MOD Single : A 29 CYS SG : rot 93:sc= 0.481 USER MOD Single : A 32 GLN : amide:sc= -0.403 K(o=-0.4,f=-1.8!) USER MOD Single : A 33 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.3) USER MOD Single : A 38 SER OG : rot 74:sc= 0.0362 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.140 -4.393 6.989 1.00 0.00 N ATOM 106 CA ARG A 6 12.361 -5.192 6.058 1.00 0.00 C ATOM 107 C ARG A 6 10.955 -5.402 6.597 1.00 0.00 C ATOM 108 O ARG A 6 9.989 -5.412 5.841 1.00 0.00 O ATOM 109 CB ARG A 6 13.056 -6.528 5.794 1.00 0.00 C ATOM 110 CG ARG A 6 12.408 -7.355 4.699 1.00 0.00 C ATOM 111 CD ARG A 6 13.335 -8.465 4.239 1.00 0.00 C ATOM 112 NE ARG A 6 14.586 -7.928 3.701 1.00 0.00 N ATOM 113 CZ ARG A 6 15.773 -8.521 3.828 1.00 0.00 C ATOM 114 NH1 ARG A 6 15.876 -9.681 4.463 1.00 0.00 N ATOM 115 NH2 ARG A 6 16.859 -7.955 3.310 1.00 0.00 N ATOM 0 HA ARG A 6 12.285 -4.659 5.110 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.095 -6.338 5.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.066 -7.109 6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.475 -7.783 5.065 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.155 -6.714 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.552 -9.129 5.075 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.837 -9.064 3.477 1.00 0.00 H new ATOM 0 HE ARG A 6 14.547 -7.043 3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.045 -10.123 4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.786 -10.131 4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.784 -7.066 2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.767 -8.409 3.408 1.00 0.00 H new ATOM 129 N ASP A 7 10.851 -5.554 7.912 1.00 0.00 N ATOM 130 CA ASP A 7 9.550 -5.615 8.580 1.00 0.00 C ATOM 131 C ASP A 7 8.782 -4.339 8.305 1.00 0.00 C ATOM 132 O ASP A 7 7.606 -4.358 7.953 1.00 0.00 O ATOM 133 CB ASP A 7 9.731 -5.759 10.085 1.00 0.00 C ATOM 134 CG ASP A 7 8.419 -5.936 10.822 1.00 0.00 C ATOM 135 OD1 ASP A 7 7.955 -7.088 10.960 1.00 0.00 O ATOM 136 OD2 ASP A 7 7.848 -4.924 11.281 1.00 0.00 O ATOM 0 H ASP A 7 11.651 -5.638 8.540 1.00 0.00 H new ATOM 0 HA ASP A 7 9.004 -6.477 8.197 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.375 -6.615 10.288 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.242 -4.877 10.470 1.00 0.00 H new ATOM 141 N ARG A 8 9.491 -3.235 8.468 1.00 0.00 N ATOM 142 CA ARG A 8 8.974 -1.904 8.205 1.00 0.00 C ATOM 143 C ARG A 8 8.339 -1.820 6.815 1.00 0.00 C ATOM 144 O ARG A 8 7.263 -1.250 6.643 1.00 0.00 O ATOM 145 CB ARG A 8 10.137 -0.923 8.325 1.00 0.00 C ATOM 146 CG ARG A 8 9.779 0.539 8.122 1.00 0.00 C ATOM 147 CD ARG A 8 8.890 1.065 9.239 1.00 0.00 C ATOM 148 NE ARG A 8 8.826 2.529 9.241 1.00 0.00 N ATOM 149 CZ ARG A 8 8.195 3.250 10.173 1.00 0.00 C ATOM 150 NH1 ARG A 8 7.578 2.648 11.181 1.00 0.00 N ATOM 151 NH2 ARG A 8 8.212 4.577 10.110 1.00 0.00 N ATOM 0 H ARG A 8 10.458 -3.239 8.792 1.00 0.00 H new ATOM 0 HA ARG A 8 8.193 -1.661 8.925 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.585 -1.036 9.312 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.899 -1.198 7.595 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.692 1.133 8.074 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.270 0.659 7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.885 0.658 9.126 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.269 0.717 10.200 1.00 0.00 H new ATOM 0 HE ARG A 8 9.292 3.029 8.484 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.584 1.630 11.248 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.098 3.203 11.890 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.706 5.045 9.351 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.731 5.128 10.821 1.00 0.00 H new ATOM 165 N LEU A 9 9.007 -2.414 5.840 1.00 0.00 N ATOM 166 CA LEU A 9 8.546 -2.389 4.461 1.00 0.00 C ATOM 167 C LEU A 9 7.474 -3.439 4.204 1.00 0.00 C ATOM 168 O LEU A 9 6.486 -3.173 3.524 1.00 0.00 O ATOM 169 CB LEU A 9 9.728 -2.601 3.521 1.00 0.00 C ATOM 170 CG LEU A 9 10.645 -1.390 3.372 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.941 -1.780 2.682 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.927 -0.299 2.595 1.00 0.00 C ATOM 0 H LEU A 9 9.879 -2.924 5.980 1.00 0.00 H new ATOM 0 HA LEU A 9 8.098 -1.413 4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.317 -3.444 3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.348 -2.876 2.537 1.00 0.00 H new ATOM 0 HG LEU A 9 10.896 -1.011 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.580 -0.902 2.586 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.454 -2.539 3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.720 -2.179 1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.583 0.565 2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.658 -0.673 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.024 -0.005 3.130 1.00 0.00 H new ATOM 184 N GLU A 10 7.656 -4.625 4.757 1.00 0.00 N ATOM 185 CA GLU A 10 6.705 -5.707 4.551 1.00 0.00 C ATOM 186 C GLU A 10 5.388 -5.402 5.261 1.00 0.00 C ATOM 187 O GLU A 10 4.326 -5.878 4.861 1.00 0.00 O ATOM 188 CB GLU A 10 7.297 -7.027 5.038 1.00 0.00 C ATOM 189 CG GLU A 10 6.477 -8.243 4.648 1.00 0.00 C ATOM 190 CD GLU A 10 7.168 -9.538 5.007 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.946 -10.052 4.176 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.940 -10.050 6.120 1.00 0.00 O ATOM 0 H GLU A 10 8.450 -4.865 5.350 1.00 0.00 H new ATOM 0 HA GLU A 10 6.499 -5.797 3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.304 -7.134 4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.390 -6.995 6.124 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.508 -8.200 5.146 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.286 -8.221 3.575 1.00 0.00 H new ATOM 199 N ARG A 11 5.458 -4.588 6.303 1.00 0.00 N ATOM 200 CA ARG A 11 4.261 -4.160 7.002 1.00 0.00 C ATOM 201 C ARG A 11 3.652 -2.978 6.264 1.00 0.00 C ATOM 202 O ARG A 11 2.444 -2.767 6.304 1.00 0.00 O ATOM 203 CB ARG A 11 4.559 -3.796 8.462 1.00 0.00 C ATOM 204 CG ARG A 11 3.308 -3.494 9.272 1.00 0.00 C ATOM 205 CD ARG A 11 3.620 -3.254 10.742 1.00 0.00 C ATOM 206 NE ARG A 11 4.497 -2.101 10.947 1.00 0.00 N ATOM 207 CZ ARG A 11 4.076 -0.836 10.977 1.00 0.00 C ATOM 208 NH1 ARG A 11 2.805 -0.543 10.731 1.00 0.00 N ATOM 209 NH2 ARG A 11 4.931 0.142 11.240 1.00 0.00 N ATOM 0 H ARG A 11 6.328 -4.213 6.680 1.00 0.00 H new ATOM 0 HA ARG A 11 3.550 -4.986 7.020 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.098 -4.619 8.932 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.218 -2.928 8.486 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.813 -2.615 8.859 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.609 -4.325 9.182 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.689 -3.100 11.287 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.091 -4.144 11.160 1.00 0.00 H new ATOM 0 HE ARG A 11 5.494 -2.276 11.075 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.142 -1.288 10.517 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.491 0.427 10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.912 -0.073 11.420 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.608 1.109 11.263 1.00 0.00 H new ATOM 223 N ALA A 12 4.502 -2.214 5.579 1.00 0.00 N ATOM 224 CA ALA A 12 4.040 -1.170 4.678 1.00 0.00 C ATOM 225 C ALA A 12 3.249 -1.779 3.532 1.00 0.00 C ATOM 226 O ALA A 12 2.374 -1.140 2.960 1.00 0.00 O ATOM 227 CB ALA A 12 5.213 -0.362 4.140 1.00 0.00 C ATOM 0 H ALA A 12 5.517 -2.302 5.634 1.00 0.00 H new ATOM 0 HA ALA A 12 3.390 -0.497 5.237 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.843 0.413 3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.747 0.101 4.970 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.890 -1.021 3.596 1.00 0.00 H new ATOM 233 N GLN A 13 3.558 -3.030 3.210 1.00 0.00 N ATOM 234 CA GLN A 13 2.826 -3.754 2.179 1.00 0.00 C ATOM 235 C GLN A 13 1.413 -4.073 2.666 1.00 0.00 C ATOM 236 O GLN A 13 0.438 -3.948 1.922 1.00 0.00 O ATOM 237 CB GLN A 13 3.574 -5.033 1.791 1.00 0.00 C ATOM 238 CG GLN A 13 2.836 -5.893 0.776 1.00 0.00 C ATOM 239 CD GLN A 13 3.682 -7.032 0.242 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.585 -7.530 0.917 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.392 -7.459 -0.974 1.00 0.00 N ATOM 0 H GLN A 13 4.310 -3.563 3.648 1.00 0.00 H new ATOM 0 HA GLN A 13 2.750 -3.126 1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.549 -4.763 1.384 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.756 -5.623 2.689 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.937 -6.301 1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.512 -5.267 -0.055 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.637 -7.021 -1.502 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.923 -8.227 -1.385 1.00 0.00 H new ATOM 250 N SER A 14 1.310 -4.472 3.925 1.00 0.00 N ATOM 251 CA SER A 14 0.017 -4.720 4.544 1.00 0.00 C ATOM 252 C SER A 14 -0.720 -3.397 4.779 1.00 0.00 C ATOM 253 O SER A 14 -1.930 -3.292 4.565 1.00 0.00 O ATOM 254 CB SER A 14 0.215 -5.459 5.869 1.00 0.00 C ATOM 255 OG SER A 14 1.114 -6.549 5.714 1.00 0.00 O ATOM 0 H SER A 14 2.109 -4.631 4.539 1.00 0.00 H new ATOM 0 HA SER A 14 -0.586 -5.338 3.878 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.600 -4.769 6.620 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.745 -5.824 6.233 1.00 0.00 H new ATOM 0 HG SER A 14 1.226 -7.005 6.574 1.00 0.00 H new ATOM 261 N GLN A 15 0.034 -2.391 5.201 1.00 0.00 N ATOM 262 CA GLN A 15 -0.516 -1.073 5.469 1.00 0.00 C ATOM 263 C GLN A 15 -1.023 -0.456 4.171 1.00 0.00 C ATOM 264 O GLN A 15 -2.150 0.017 4.109 1.00 0.00 O ATOM 265 CB GLN A 15 0.555 -0.188 6.121 1.00 0.00 C ATOM 266 CG GLN A 15 0.009 0.921 7.016 1.00 0.00 C ATOM 267 CD GLN A 15 -0.641 2.067 6.263 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.847 2.063 6.011 1.00 0.00 O ATOM 269 NE2 GLN A 15 0.153 3.070 5.923 1.00 0.00 N ATOM 0 H GLN A 15 1.038 -2.466 5.366 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.356 -1.157 6.159 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.218 -0.820 6.712 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.161 0.263 5.336 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.721 0.492 7.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.823 1.316 7.623 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.147 3.034 6.151 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.229 3.879 5.433 1.00 0.00 H new ATOM 278 N GLY A 16 -0.191 -0.505 3.133 1.00 0.00 N ATOM 279 CA GLY A 16 -0.567 0.025 1.835 1.00 0.00 C ATOM 280 C GLY A 16 -1.824 -0.621 1.299 1.00 0.00 C ATOM 281 O GLY A 16 -2.615 0.022 0.612 1.00 0.00 O ATOM 0 H GLY A 16 0.746 -0.907 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.719 1.102 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.249 -0.131 1.130 1.00 0.00 H new ATOM 285 N TYR A 17 -2.017 -1.892 1.627 1.00 0.00 N ATOM 286 CA TYR A 17 -3.225 -2.605 1.241 1.00 0.00 C ATOM 287 C TYR A 17 -4.446 -1.905 1.839 1.00 0.00 C ATOM 288 O TYR A 17 -5.374 -1.528 1.127 1.00 0.00 O ATOM 289 CB TYR A 17 -3.151 -4.054 1.726 1.00 0.00 C ATOM 290 CG TYR A 17 -4.170 -4.971 1.089 1.00 0.00 C ATOM 291 CD1 TYR A 17 -3.883 -5.629 -0.101 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.412 -5.185 1.673 1.00 0.00 C ATOM 293 CE1 TYR A 17 -4.804 -6.472 -0.689 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.337 -6.027 1.091 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.027 -6.668 -0.090 1.00 0.00 C ATOM 296 OH TYR A 17 -6.948 -7.505 -0.675 1.00 0.00 O ATOM 0 H TYR A 17 -1.350 -2.450 2.160 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.315 -2.606 0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.153 -4.443 1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.288 -4.071 2.807 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.924 -5.478 -0.573 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.658 -4.684 2.598 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.566 -6.975 -1.614 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.298 -6.183 1.558 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.759 -7.535 -0.125 1.00 0.00 H new ATOM 306 N LYS A 18 -4.420 -1.698 3.151 1.00 0.00 N ATOM 307 CA LYS A 18 -5.511 -1.017 3.836 1.00 0.00 C ATOM 308 C LYS A 18 -5.527 0.468 3.467 1.00 0.00 C ATOM 309 O LYS A 18 -6.552 1.136 3.572 1.00 0.00 O ATOM 310 CB LYS A 18 -5.373 -1.203 5.354 1.00 0.00 C ATOM 311 CG LYS A 18 -6.543 -0.662 6.163 1.00 0.00 C ATOM 312 CD LYS A 18 -6.230 0.689 6.783 1.00 0.00 C ATOM 313 CE LYS A 18 -7.312 1.102 7.765 1.00 0.00 C ATOM 314 NZ LYS A 18 -7.462 0.114 8.866 1.00 0.00 N ATOM 0 H LYS A 18 -3.656 -1.992 3.760 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.458 -1.454 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.259 -2.266 5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.459 -0.711 5.686 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.418 -0.571 5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.798 -1.372 6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.268 0.644 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.140 1.441 5.999 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.070 2.079 8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.261 1.207 7.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.908 0.573 9.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.057 -0.676 8.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.525 -0.247 9.139 1.00 0.00 H new ATOM 328 N ALA A 19 -4.397 0.965 2.995 1.00 0.00 N ATOM 329 CA ALA A 19 -4.261 2.372 2.648 1.00 0.00 C ATOM 330 C ALA A 19 -4.852 2.647 1.274 1.00 0.00 C ATOM 331 O ALA A 19 -5.157 3.784 0.930 1.00 0.00 O ATOM 332 CB ALA A 19 -2.803 2.804 2.701 1.00 0.00 C ATOM 0 H ALA A 19 -3.554 0.412 2.842 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.816 2.957 3.382 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.726 3.859 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.415 2.652 3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.222 2.211 1.995 1.00 0.00 H new ATOM 338 N GLY A 20 -5.014 1.601 0.487 1.00 0.00 N ATOM 339 CA GLY A 20 -5.707 1.740 -0.769 1.00 0.00 C ATOM 340 C GLY A 20 -7.191 1.888 -0.551 1.00 0.00 C ATOM 341 O GLY A 20 -7.910 2.452 -1.380 1.00 0.00 O ATOM 0 H GLY A 20 -4.679 0.660 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.326 2.609 -1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.512 0.869 -1.395 1.00 0.00 H new ATOM 345 N LEU A 21 -7.642 1.382 0.584 1.00 0.00 N ATOM 346 CA LEU A 21 -9.045 1.436 0.954 1.00 0.00 C ATOM 347 C LEU A 21 -9.294 2.666 1.813 1.00 0.00 C ATOM 348 O LEU A 21 -10.154 3.492 1.520 1.00 0.00 O ATOM 349 CB LEU A 21 -9.442 0.183 1.752 1.00 0.00 C ATOM 350 CG LEU A 21 -8.630 -1.086 1.466 1.00 0.00 C ATOM 351 CD1 LEU A 21 -9.135 -2.241 2.311 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.672 -1.449 -0.009 1.00 0.00 C ATOM 0 H LEU A 21 -7.047 0.923 1.274 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.643 1.484 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.357 0.412 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.493 -0.030 1.555 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.592 -0.885 1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.548 -3.134 2.095 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.038 -1.989 3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.183 -2.431 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.087 -2.353 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.705 -1.623 -0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.255 -0.631 -0.597 1.00 0.00 H new ATOM 364 N ASN A 22 -8.511 2.774 2.872 1.00 0.00 N ATOM 365 CA ASN A 22 -8.692 3.799 3.886 1.00 0.00 C ATOM 366 C ASN A 22 -7.724 4.953 3.727 1.00 0.00 C ATOM 367 O ASN A 22 -8.060 6.096 4.035 1.00 0.00 O ATOM 368 CB ASN A 22 -8.530 3.164 5.255 1.00 0.00 C ATOM 369 CG ASN A 22 -8.404 4.173 6.382 1.00 0.00 C ATOM 370 OD1 ASN A 22 -9.398 4.709 6.872 1.00 0.00 O ATOM 371 ND2 ASN A 22 -7.177 4.404 6.828 1.00 0.00 N ATOM 0 H ASN A 22 -7.726 2.149 3.054 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.693 4.215 3.772 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.386 2.519 5.450 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.646 2.527 5.248 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.030 5.047 7.606 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.380 3.939 6.393 1.00 0.00 H new ATOM 378 N GLY A 23 -6.530 4.666 3.231 1.00 0.00 N ATOM 379 CA GLY A 23 -5.526 5.704 3.110 1.00 0.00 C ATOM 380 C GLY A 23 -5.882 6.668 2.011 1.00 0.00 C ATOM 381 O GLY A 23 -5.295 7.746 1.900 1.00 0.00 O ATOM 0 H GLY A 23 -6.239 3.742 2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.435 6.240 4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.555 5.254 2.904 1.00 0.00 H new ATOM 385 N ARG A 24 -6.885 6.271 1.228 1.00 0.00 N ATOM 386 CA ARG A 24 -7.375 7.046 0.089 1.00 0.00 C ATOM 387 C ARG A 24 -6.296 7.249 -0.982 1.00 0.00 C ATOM 388 O ARG A 24 -6.341 6.629 -2.046 1.00 0.00 O ATOM 389 CB ARG A 24 -7.917 8.398 0.563 1.00 0.00 C ATOM 390 CG ARG A 24 -8.481 9.261 -0.553 1.00 0.00 C ATOM 391 CD ARG A 24 -8.945 10.610 -0.031 1.00 0.00 C ATOM 392 NE ARG A 24 -9.462 11.467 -1.099 1.00 0.00 N ATOM 393 CZ ARG A 24 -9.239 12.780 -1.174 1.00 0.00 C ATOM 394 NH1 ARG A 24 -8.471 13.385 -0.273 1.00 0.00 N ATOM 395 NH2 ARG A 24 -9.775 13.481 -2.165 1.00 0.00 N ATOM 0 H ARG A 24 -7.385 5.393 1.368 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.182 6.475 -0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.697 8.226 1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.117 8.944 1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.721 9.408 -1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.317 8.746 -1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.721 10.460 0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.114 11.111 0.465 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.027 11.034 -1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.048 12.845 0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.305 14.389 -0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.354 13.016 -2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.608 14.485 -2.228 1.00 0.00 H new ATOM 409 N SER A 25 -5.327 8.100 -0.688 1.00 0.00 N ATOM 410 CA SER A 25 -4.320 8.500 -1.658 1.00 0.00 C ATOM 411 C SER A 25 -2.970 7.843 -1.385 1.00 0.00 C ATOM 412 O SER A 25 -2.785 7.155 -0.380 1.00 0.00 O ATOM 413 CB SER A 25 -4.159 10.018 -1.631 1.00 0.00 C ATOM 414 OG SER A 25 -5.337 10.664 -2.085 1.00 0.00 O ATOM 0 H SER A 25 -5.216 8.533 0.229 1.00 0.00 H new ATOM 0 HA SER A 25 -4.659 8.172 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.929 10.345 -0.617 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.316 10.309 -2.258 1.00 0.00 H new ATOM 0 HG SER A 25 -5.209 11.635 -2.057 1.00 0.00 H new ATOM 420 N GLN A 26 -2.025 8.085 -2.285 1.00 0.00 N ATOM 421 CA GLN A 26 -0.666 7.574 -2.144 1.00 0.00 C ATOM 422 C GLN A 26 0.113 8.478 -1.203 1.00 0.00 C ATOM 423 O GLN A 26 1.197 8.136 -0.733 1.00 0.00 O ATOM 424 CB GLN A 26 0.020 7.543 -3.504 1.00 0.00 C ATOM 425 CG GLN A 26 -0.863 6.995 -4.608 1.00 0.00 C ATOM 426 CD GLN A 26 -0.272 7.208 -5.985 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.526 8.223 -6.634 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.521 6.255 -6.438 1.00 0.00 N ATOM 0 H GLN A 26 -2.177 8.638 -3.129 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.700 6.563 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.335 8.553 -3.768 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.922 6.935 -3.434 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.022 5.929 -4.446 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.841 7.474 -4.558 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.705 5.430 -5.867 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.950 6.344 -7.359 1.00 0.00 H new ATOM 437 N GLU A 27 -0.471 9.644 -0.940 1.00 0.00 N ATOM 438 CA GLU A 27 0.104 10.637 -0.045 1.00 0.00 C ATOM 439 C GLU A 27 0.221 10.083 1.374 1.00 0.00 C ATOM 440 O GLU A 27 0.962 10.607 2.203 1.00 0.00 O ATOM 441 CB GLU A 27 -0.782 11.890 -0.048 1.00 0.00 C ATOM 442 CG GLU A 27 -0.197 13.071 0.709 1.00 0.00 C ATOM 443 CD GLU A 27 -1.136 14.260 0.747 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.346 14.889 -0.313 1.00 0.00 O ATOM 445 OE2 GLU A 27 -1.671 14.568 1.831 1.00 0.00 O ATOM 0 H GLU A 27 -1.363 9.926 -1.346 1.00 0.00 H new ATOM 0 HA GLU A 27 1.105 10.892 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.964 12.189 -1.080 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.749 11.638 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.037 12.765 1.729 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.742 13.369 0.242 1.00 0.00 H new ATOM 452 N ALA A 28 -0.497 8.998 1.634 1.00 0.00 N ATOM 453 CA ALA A 28 -0.534 8.388 2.955 1.00 0.00 C ATOM 454 C ALA A 28 0.627 7.414 3.162 1.00 0.00 C ATOM 455 O ALA A 28 0.534 6.493 3.976 1.00 0.00 O ATOM 456 CB ALA A 28 -1.867 7.682 3.149 1.00 0.00 C ATOM 0 H ALA A 28 -1.068 8.518 0.938 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.428 9.176 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.896 7.225 4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.678 8.405 3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.984 6.910 2.389 1.00 0.00 H new ATOM 462 N CYS A 29 1.718 7.624 2.433 1.00 0.00 N ATOM 463 CA CYS A 29 2.906 6.786 2.564 1.00 0.00 C ATOM 464 C CYS A 29 4.034 7.557 3.256 1.00 0.00 C ATOM 465 O CYS A 29 4.870 8.176 2.598 1.00 0.00 O ATOM 466 CB CYS A 29 3.368 6.299 1.188 1.00 0.00 C ATOM 467 SG CYS A 29 4.751 5.132 1.233 1.00 0.00 S ATOM 0 H CYS A 29 1.805 8.370 1.743 1.00 0.00 H new ATOM 0 HA CYS A 29 2.650 5.921 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.526 5.826 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.656 7.162 0.589 1.00 0.00 H new ATOM 0 HG CYS A 29 4.292 3.916 1.241 1.00 0.00 H new ATOM 473 N PRO A 30 4.053 7.552 4.598 1.00 0.00 N ATOM 474 CA PRO A 30 5.037 8.293 5.391 1.00 0.00 C ATOM 475 C PRO A 30 6.254 7.458 5.797 1.00 0.00 C ATOM 476 O PRO A 30 6.843 7.691 6.852 1.00 0.00 O ATOM 477 CB PRO A 30 4.213 8.638 6.625 1.00 0.00 C ATOM 478 CG PRO A 30 3.360 7.431 6.837 1.00 0.00 C ATOM 479 CD PRO A 30 3.083 6.857 5.466 1.00 0.00 C ATOM 0 HA PRO A 30 5.463 9.135 4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.849 8.834 7.488 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.609 9.531 6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.869 6.702 7.468 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.431 7.696 7.342 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.229 5.777 5.446 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.056 7.046 5.152 1.00 0.00 H new ATOM 487 N TYR A 31 6.644 6.500 4.969 1.00 0.00 N ATOM 488 CA TYR A 31 7.715 5.587 5.350 1.00 0.00 C ATOM 489 C TYR A 31 9.007 5.872 4.595 1.00 0.00 C ATOM 490 O TYR A 31 9.971 6.393 5.162 1.00 0.00 O ATOM 491 CB TYR A 31 7.286 4.137 5.120 1.00 0.00 C ATOM 492 CG TYR A 31 6.005 3.773 5.829 1.00 0.00 C ATOM 493 CD1 TYR A 31 5.917 3.817 7.215 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.882 3.383 5.112 1.00 0.00 C ATOM 495 CE1 TYR A 31 4.745 3.486 7.866 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.708 3.051 5.752 1.00 0.00 C ATOM 497 CZ TYR A 31 3.643 3.105 7.129 1.00 0.00 C ATOM 498 OH TYR A 31 2.471 2.770 7.768 1.00 0.00 O ATOM 0 H TYR A 31 6.245 6.335 4.045 1.00 0.00 H new ATOM 0 HA TYR A 31 7.910 5.745 6.411 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.162 3.968 4.050 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.081 3.472 5.458 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.779 4.115 7.793 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.929 3.339 4.034 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.692 3.525 8.944 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.843 2.750 5.179 1.00 0.00 H new ATOM 0 HH TYR A 31 1.917 3.571 7.877 1.00 0.00 H new ATOM 508 N GLN A 32 9.018 5.550 3.312 1.00 0.00 N ATOM 509 CA GLN A 32 10.230 5.614 2.509 1.00 0.00 C ATOM 510 C GLN A 32 9.844 5.943 1.068 1.00 0.00 C ATOM 511 O GLN A 32 8.657 6.082 0.771 1.00 0.00 O ATOM 512 CB GLN A 32 10.963 4.268 2.616 1.00 0.00 C ATOM 513 CG GLN A 32 12.404 4.273 2.140 1.00 0.00 C ATOM 514 CD GLN A 32 13.197 3.120 2.725 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.919 2.659 3.830 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.189 2.648 1.996 1.00 0.00 N ATOM 0 H GLN A 32 8.193 5.239 2.799 1.00 0.00 H new ATOM 0 HA GLN A 32 10.903 6.394 2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.943 3.944 3.657 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.410 3.526 2.040 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.427 4.214 1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.875 5.216 2.418 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.390 3.056 1.083 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.755 1.875 2.345 1.00 0.00 H new ATOM 525 N GLN A 33 10.812 6.096 0.179 1.00 0.00 N ATOM 526 CA GLN A 33 10.492 6.414 -1.197 1.00 0.00 C ATOM 527 C GLN A 33 10.571 5.197 -2.109 1.00 0.00 C ATOM 528 O GLN A 33 9.550 4.611 -2.457 1.00 0.00 O ATOM 529 CB GLN A 33 11.409 7.513 -1.703 1.00 0.00 C ATOM 530 CG GLN A 33 11.187 8.855 -1.024 1.00 0.00 C ATOM 531 CD GLN A 33 9.806 9.420 -1.287 1.00 0.00 C ATOM 532 OE1 GLN A 33 8.860 9.153 -0.550 1.00 0.00 O ATOM 533 NE2 GLN A 33 9.684 10.219 -2.335 1.00 0.00 N ATOM 0 H GLN A 33 11.807 6.007 0.383 1.00 0.00 H new ATOM 0 HA GLN A 33 9.459 6.761 -1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.445 7.207 -1.554 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.263 7.630 -2.777 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.331 8.742 0.051 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.938 9.563 -1.374 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.494 10.416 -2.923 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.780 10.638 -2.555 1.00 0.00 H new ATOM 542 N VAL A 34 11.783 4.798 -2.459 1.00 0.00 N ATOM 543 CA VAL A 34 11.987 3.741 -3.444 1.00 0.00 C ATOM 544 C VAL A 34 11.478 2.398 -2.933 1.00 0.00 C ATOM 545 O VAL A 34 10.627 1.748 -3.559 1.00 0.00 O ATOM 546 CB VAL A 34 13.480 3.615 -3.815 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.729 2.381 -4.667 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.963 4.865 -4.530 1.00 0.00 C ATOM 0 H VAL A 34 12.644 5.189 -2.076 1.00 0.00 H new ATOM 0 HA VAL A 34 11.418 4.016 -4.332 1.00 0.00 H new ATOM 0 HB VAL A 34 14.047 3.507 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.789 2.317 -4.914 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.431 1.491 -4.114 1.00 0.00 H new ATOM 0 HG13 VAL A 34 13.146 2.449 -5.586 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.018 4.755 -4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.384 5.009 -5.443 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.834 5.729 -3.879 1.00 0.00 H new ATOM 558 N ASP A 35 11.978 2.008 -1.777 1.00 0.00 N ATOM 559 CA ASP A 35 11.667 0.702 -1.218 1.00 0.00 C ATOM 560 C ASP A 35 10.211 0.655 -0.800 1.00 0.00 C ATOM 561 O ASP A 35 9.538 -0.364 -0.946 1.00 0.00 O ATOM 562 CB ASP A 35 12.575 0.390 -0.023 1.00 0.00 C ATOM 563 CG ASP A 35 14.012 0.125 -0.430 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.809 1.087 -0.502 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.360 -1.048 -0.673 1.00 0.00 O ATOM 0 H ASP A 35 12.602 2.576 -1.204 1.00 0.00 H new ATOM 0 HA ASP A 35 11.843 -0.054 -1.983 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.548 1.226 0.676 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.186 -0.480 0.506 1.00 0.00 H new ATOM 570 N ALA A 36 9.721 1.783 -0.312 1.00 0.00 N ATOM 571 CA ALA A 36 8.337 1.892 0.098 1.00 0.00 C ATOM 572 C ALA A 36 7.417 1.830 -1.105 1.00 0.00 C ATOM 573 O ALA A 36 6.360 1.228 -1.038 1.00 0.00 O ATOM 574 CB ALA A 36 8.107 3.175 0.861 1.00 0.00 C ATOM 0 H ALA A 36 10.266 2.637 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 36 8.111 1.051 0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.061 3.238 1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.740 3.189 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.354 4.025 0.226 1.00 0.00 H new ATOM 580 N ARG A 37 7.826 2.445 -2.206 1.00 0.00 N ATOM 581 CA ARG A 37 7.026 2.441 -3.419 1.00 0.00 C ATOM 582 C ARG A 37 6.759 1.006 -3.866 1.00 0.00 C ATOM 583 O ARG A 37 5.635 0.659 -4.232 1.00 0.00 O ATOM 584 CB ARG A 37 7.747 3.219 -4.515 1.00 0.00 C ATOM 585 CG ARG A 37 6.818 3.991 -5.431 1.00 0.00 C ATOM 586 CD ARG A 37 7.609 4.799 -6.444 1.00 0.00 C ATOM 587 NE ARG A 37 6.761 5.699 -7.227 1.00 0.00 N ATOM 588 CZ ARG A 37 6.772 5.769 -8.557 1.00 0.00 C ATOM 589 NH1 ARG A 37 7.529 4.938 -9.267 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.020 6.671 -9.178 1.00 0.00 N ATOM 0 H ARG A 37 8.707 2.953 -2.282 1.00 0.00 H new ATOM 0 HA ARG A 37 6.069 2.923 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.447 3.915 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.336 2.524 -5.113 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.154 3.300 -5.949 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.188 4.656 -4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.370 5.382 -5.925 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.132 4.120 -7.117 1.00 0.00 H new ATOM 0 HE ARG A 37 6.121 6.312 -6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.105 4.242 -8.793 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.533 4.996 -10.285 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.436 7.308 -8.636 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.027 6.727 -10.196 1.00 0.00 H new ATOM 604 N SER A 38 7.783 0.162 -3.773 1.00 0.00 N ATOM 605 CA SER A 38 7.667 -1.224 -4.194 1.00 0.00 C ATOM 606 C SER A 38 6.724 -1.990 -3.270 1.00 0.00 C ATOM 607 O SER A 38 5.852 -2.728 -3.729 1.00 0.00 O ATOM 608 CB SER A 38 9.048 -1.881 -4.201 1.00 0.00 C ATOM 609 OG SER A 38 9.963 -1.123 -4.976 1.00 0.00 O ATOM 0 H SER A 38 8.701 0.417 -3.409 1.00 0.00 H new ATOM 0 HA SER A 38 7.254 -1.249 -5.202 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.418 -1.972 -3.180 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.973 -2.891 -4.604 1.00 0.00 H new ATOM 0 HG SER A 38 10.216 -0.313 -4.485 1.00 0.00 H new ATOM 615 N TYR A 39 6.886 -1.788 -1.969 1.00 0.00 N ATOM 616 CA TYR A 39 6.101 -2.523 -0.990 1.00 0.00 C ATOM 617 C TYR A 39 4.709 -1.923 -0.793 1.00 0.00 C ATOM 618 O TYR A 39 3.695 -2.602 -0.961 1.00 0.00 O ATOM 619 CB TYR A 39 6.836 -2.592 0.349 1.00 0.00 C ATOM 620 CG TYR A 39 7.952 -3.610 0.375 1.00 0.00 C ATOM 621 CD1 TYR A 39 7.705 -4.921 0.764 1.00 0.00 C ATOM 622 CD2 TYR A 39 9.248 -3.263 0.019 1.00 0.00 C ATOM 623 CE1 TYR A 39 8.719 -5.857 0.797 1.00 0.00 C ATOM 624 CE2 TYR A 39 10.267 -4.195 0.049 1.00 0.00 C ATOM 625 CZ TYR A 39 10.000 -5.488 0.437 1.00 0.00 C ATOM 626 OH TYR A 39 11.017 -6.414 0.473 1.00 0.00 O ATOM 0 H TYR A 39 7.550 -1.125 -1.570 1.00 0.00 H new ATOM 0 HA TYR A 39 5.971 -3.532 -1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.247 -1.609 0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.120 -2.830 1.135 1.00 0.00 H new ATOM 0 HD1 TYR A 39 6.704 -5.212 1.045 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.463 -2.249 -0.286 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.512 -6.872 1.103 1.00 0.00 H new ATOM 0 HE2 TYR A 39 11.270 -3.910 -0.231 1.00 0.00 H new ATOM 0 HH TYR A 39 11.854 -5.992 0.189 1.00 0.00 H new ATOM 636 N TRP A 40 4.682 -0.646 -0.466 1.00 0.00 N ATOM 637 CA TRP A 40 3.462 0.049 -0.089 1.00 0.00 C ATOM 638 C TRP A 40 2.522 0.219 -1.285 1.00 0.00 C ATOM 639 O TRP A 40 1.334 -0.083 -1.189 1.00 0.00 O ATOM 640 CB TRP A 40 3.831 1.415 0.499 1.00 0.00 C ATOM 641 CG TRP A 40 2.727 2.108 1.229 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.406 1.966 2.547 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.813 3.074 0.694 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.353 2.781 2.868 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.969 3.470 1.748 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.624 3.646 -0.572 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.041 4.409 1.579 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.617 4.577 -0.738 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.204 4.951 0.332 1.00 0.00 C ATOM 0 H TRP A 40 5.513 -0.054 -0.454 1.00 0.00 H new ATOM 0 HA TRP A 40 2.934 -0.546 0.656 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.671 1.285 1.181 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.173 2.061 -0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.910 1.306 3.238 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.925 2.862 3.790 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.254 3.364 -1.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.676 4.701 2.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.461 5.023 -1.709 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.982 5.682 0.171 1.00 0.00 H new ATOM 660 N LEU A 41 3.060 0.673 -2.420 1.00 0.00 N ATOM 661 CA LEU A 41 2.222 0.978 -3.577 1.00 0.00 C ATOM 662 C LEU A 41 1.749 -0.306 -4.248 1.00 0.00 C ATOM 663 O LEU A 41 0.707 -0.327 -4.901 1.00 0.00 O ATOM 664 CB LEU A 41 2.983 1.863 -4.572 1.00 0.00 C ATOM 665 CG LEU A 41 2.254 3.135 -5.025 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.162 3.983 -5.903 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.974 2.787 -5.769 1.00 0.00 C ATOM 0 H LEU A 41 4.057 0.835 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 41 1.344 1.526 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.932 2.152 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.218 1.267 -5.454 1.00 0.00 H new ATOM 0 HG LEU A 41 1.989 3.711 -4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.630 4.881 -6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.052 4.266 -5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.456 3.410 -6.783 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.474 3.704 -6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.215 2.188 -6.647 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.315 2.219 -5.113 1.00 0.00 H new ATOM 679 N GLY A 42 2.512 -1.377 -4.069 1.00 0.00 N ATOM 680 CA GLY A 42 2.126 -2.659 -4.626 1.00 0.00 C ATOM 681 C GLY A 42 0.818 -3.153 -4.041 1.00 0.00 C ATOM 682 O GLY A 42 -0.111 -3.497 -4.775 1.00 0.00 O ATOM 0 H GLY A 42 3.390 -1.381 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.031 -2.572 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.910 -3.391 -4.433 1.00 0.00 H new ATOM 686 N GLY A 43 0.739 -3.168 -2.714 1.00 0.00 N ATOM 687 CA GLY A 43 -0.488 -3.565 -2.052 1.00 0.00 C ATOM 688 C GLY A 43 -1.580 -2.533 -2.223 1.00 0.00 C ATOM 689 O GLY A 43 -2.766 -2.864 -2.252 1.00 0.00 O ATOM 0 H GLY A 43 1.502 -2.913 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.825 -4.520 -2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.295 -3.717 -0.990 1.00 0.00 H new ATOM 693 N TRP A 44 -1.167 -1.277 -2.345 1.00 0.00 N ATOM 694 CA TRP A 44 -2.088 -0.167 -2.546 1.00 0.00 C ATOM 695 C TRP A 44 -2.903 -0.367 -3.827 1.00 0.00 C ATOM 696 O TRP A 44 -4.131 -0.257 -3.819 1.00 0.00 O ATOM 697 CB TRP A 44 -1.296 1.142 -2.613 1.00 0.00 C ATOM 698 CG TRP A 44 -2.140 2.378 -2.536 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.565 3.006 -1.401 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.644 3.147 -3.635 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.311 4.111 -1.725 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.374 4.219 -3.090 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.557 3.030 -5.026 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.005 5.169 -3.887 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.182 3.975 -5.816 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.898 5.032 -5.243 1.00 0.00 C ATOM 0 H TRP A 44 -0.186 -1.001 -2.307 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.785 -0.124 -1.709 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.574 1.158 -1.797 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.727 1.162 -3.543 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.346 2.681 -0.395 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -3.748 4.748 -1.059 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.010 2.214 -5.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.560 5.986 -3.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.117 3.897 -6.891 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.377 5.756 -5.886 1.00 0.00 H new ATOM 717 N ARG A 45 -2.211 -0.679 -4.922 1.00 0.00 N ATOM 718 CA ARG A 45 -2.876 -0.914 -6.200 1.00 0.00 C ATOM 719 C ARG A 45 -3.741 -2.166 -6.129 1.00 0.00 C ATOM 720 O ARG A 45 -4.890 -2.166 -6.570 1.00 0.00 O ATOM 721 CB ARG A 45 -1.856 -1.083 -7.327 1.00 0.00 C ATOM 722 CG ARG A 45 -0.921 0.098 -7.510 1.00 0.00 C ATOM 723 CD ARG A 45 -0.028 -0.090 -8.726 1.00 0.00 C ATOM 724 NE ARG A 45 0.552 -1.435 -8.785 1.00 0.00 N ATOM 725 CZ ARG A 45 1.839 -1.687 -9.024 1.00 0.00 C ATOM 726 NH1 ARG A 45 2.702 -0.694 -9.178 1.00 0.00 N ATOM 727 NH2 ARG A 45 2.269 -2.935 -9.119 1.00 0.00 N ATOM 0 H ARG A 45 -1.196 -0.774 -4.949 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.501 -0.045 -6.409 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.261 -1.975 -7.131 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.390 -1.256 -8.261 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.504 1.012 -7.622 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.305 0.219 -6.619 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.606 0.094 -9.631 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.773 0.649 -8.704 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.069 -2.229 -8.633 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.384 0.273 -9.114 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.685 -0.896 -9.361 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.615 -3.710 -9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.255 -3.122 -9.302 1.00 0.00 H new ATOM 741 N ASP A 46 -3.175 -3.226 -5.559 1.00 0.00 N ATOM 742 CA ASP A 46 -3.856 -4.514 -5.466 1.00 0.00 C ATOM 743 C ASP A 46 -5.192 -4.374 -4.749 1.00 0.00 C ATOM 744 O ASP A 46 -6.242 -4.702 -5.300 1.00 0.00 O ATOM 745 CB ASP A 46 -2.970 -5.518 -4.725 1.00 0.00 C ATOM 746 CG ASP A 46 -3.593 -6.898 -4.636 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.531 -7.646 -5.635 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.128 -7.251 -3.566 1.00 0.00 O ATOM 0 H ASP A 46 -2.240 -3.218 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.047 -4.875 -6.477 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.008 -5.591 -5.233 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.772 -5.148 -3.719 1.00 0.00 H new ATOM 753 N ALA A 47 -5.141 -3.854 -3.531 1.00 0.00 N ATOM 754 CA ALA A 47 -6.334 -3.687 -2.717 1.00 0.00 C ATOM 755 C ALA A 47 -7.372 -2.826 -3.426 1.00 0.00 C ATOM 756 O ALA A 47 -8.557 -3.162 -3.451 1.00 0.00 O ATOM 757 CB ALA A 47 -5.969 -3.066 -1.387 1.00 0.00 C ATOM 0 H ALA A 47 -4.280 -3.539 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.770 -4.672 -2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.868 -2.944 -0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.266 -3.714 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.510 -2.092 -1.554 1.00 0.00 H new