USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 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 Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 80:sc= 0.708 USER MOD Single : A 15 GLN : amide:sc= -0.579 K(o=-0.58,f=-5.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.3! K(o=-1.3!,f=-0.27) USER MOD Single : A 29 CYS SG : rot 95:sc= 0.0552 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.458 USER MOD Single : A 32 GLN : amide:sc= -1.99! C(o=-2!,f=-4.4!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.371 -5.460 5.642 1.00 0.00 N ATOM 106 CA ARG A 6 12.119 -6.139 5.337 1.00 0.00 C ATOM 107 C ARG A 6 11.014 -5.675 6.274 1.00 0.00 C ATOM 108 O ARG A 6 9.898 -5.425 5.832 1.00 0.00 O ATOM 109 CB ARG A 6 12.242 -7.660 5.434 1.00 0.00 C ATOM 110 CG ARG A 6 10.918 -8.357 5.161 1.00 0.00 C ATOM 111 CD ARG A 6 10.938 -9.828 5.539 1.00 0.00 C ATOM 112 NE ARG A 6 9.588 -10.397 5.509 1.00 0.00 N ATOM 113 CZ ARG A 6 9.287 -11.653 5.841 1.00 0.00 C ATOM 114 NH1 ARG A 6 10.240 -12.504 6.210 1.00 0.00 N ATOM 115 NH2 ARG A 6 8.022 -12.048 5.807 1.00 0.00 N ATOM 0 HA ARG A 6 11.872 -5.880 4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.989 -8.009 4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.597 -7.932 6.428 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.127 -7.854 5.717 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.674 -8.262 4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.582 -10.375 4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.364 -9.945 6.536 1.00 0.00 H new ATOM 0 HE ARG A 6 8.824 -9.789 5.213 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.213 -12.198 6.241 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.998 -13.462 6.462 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.291 -11.394 5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.780 -13.006 6.059 1.00 0.00 H new ATOM 129 N ASP A 7 11.341 -5.563 7.562 1.00 0.00 N ATOM 130 CA ASP A 7 10.362 -5.218 8.607 1.00 0.00 C ATOM 131 C ASP A 7 9.465 -4.073 8.178 1.00 0.00 C ATOM 132 O ASP A 7 8.244 -4.214 8.097 1.00 0.00 O ATOM 133 CB ASP A 7 11.082 -4.807 9.891 1.00 0.00 C ATOM 134 CG ASP A 7 10.154 -4.690 11.087 1.00 0.00 C ATOM 135 OD1 ASP A 7 9.318 -3.765 11.121 1.00 0.00 O ATOM 136 OD2 ASP A 7 10.278 -5.513 12.017 1.00 0.00 O ATOM 0 H ASP A 7 12.287 -5.707 7.915 1.00 0.00 H new ATOM 0 HA ASP A 7 9.751 -6.104 8.778 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.860 -5.537 10.113 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.579 -3.850 9.731 1.00 0.00 H new ATOM 141 N ARG A 8 10.093 -2.950 7.878 1.00 0.00 N ATOM 142 CA ARG A 8 9.379 -1.726 7.563 1.00 0.00 C ATOM 143 C ARG A 8 8.534 -1.875 6.300 1.00 0.00 C ATOM 144 O ARG A 8 7.474 -1.269 6.182 1.00 0.00 O ATOM 145 CB ARG A 8 10.375 -0.577 7.421 1.00 0.00 C ATOM 146 CG ARG A 8 11.344 -0.737 6.259 1.00 0.00 C ATOM 147 CD ARG A 8 12.250 0.474 6.119 1.00 0.00 C ATOM 148 NE ARG A 8 12.835 0.869 7.400 1.00 0.00 N ATOM 149 CZ ARG A 8 14.139 0.909 7.649 1.00 0.00 C ATOM 150 NH1 ARG A 8 15.019 0.587 6.712 1.00 0.00 N ATOM 151 NH2 ARG A 8 14.570 1.290 8.845 1.00 0.00 N ATOM 0 H ARG A 8 11.109 -2.861 7.846 1.00 0.00 H new ATOM 0 HA ARG A 8 8.692 -1.507 8.381 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.823 0.355 7.295 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.945 -0.487 8.346 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.950 -1.631 6.410 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.785 -0.883 5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.047 0.251 5.409 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.681 1.308 5.708 1.00 0.00 H new ATOM 0 HE ARG A 8 12.199 1.131 8.153 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.698 0.304 5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.018 0.622 6.917 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.901 1.551 9.569 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.571 1.322 9.040 1.00 0.00 H new ATOM 165 N LEU A 9 8.987 -2.711 5.379 1.00 0.00 N ATOM 166 CA LEU A 9 8.286 -2.912 4.118 1.00 0.00 C ATOM 167 C LEU A 9 7.177 -3.947 4.276 1.00 0.00 C ATOM 168 O LEU A 9 6.147 -3.871 3.613 1.00 0.00 O ATOM 169 CB LEU A 9 9.274 -3.330 3.034 1.00 0.00 C ATOM 170 CG LEU A 9 10.328 -2.274 2.691 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.316 -2.813 1.669 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.660 -1.011 2.173 1.00 0.00 C ATOM 0 H LEU A 9 9.839 -3.263 5.480 1.00 0.00 H new ATOM 0 HA LEU A 9 7.822 -1.972 3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.781 -4.240 3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.718 -3.577 2.130 1.00 0.00 H new ATOM 0 HG LEU A 9 10.878 -2.028 3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.056 -2.047 1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.817 -3.691 2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.784 -3.088 0.758 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.421 -0.269 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.086 -1.245 1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.993 -0.612 2.937 1.00 0.00 H new ATOM 184 N GLU A 10 7.398 -4.904 5.169 1.00 0.00 N ATOM 185 CA GLU A 10 6.387 -5.891 5.536 1.00 0.00 C ATOM 186 C GLU A 10 5.192 -5.182 6.169 1.00 0.00 C ATOM 187 O GLU A 10 4.036 -5.579 6.008 1.00 0.00 O ATOM 188 CB GLU A 10 7.002 -6.894 6.521 1.00 0.00 C ATOM 189 CG GLU A 10 6.050 -7.971 7.016 1.00 0.00 C ATOM 190 CD GLU A 10 5.625 -8.933 5.927 1.00 0.00 C ATOM 191 OE1 GLU A 10 6.437 -9.805 5.549 1.00 0.00 O ATOM 192 OE2 GLU A 10 4.472 -8.838 5.461 1.00 0.00 O ATOM 0 H GLU A 10 8.284 -5.019 5.661 1.00 0.00 H new ATOM 0 HA GLU A 10 6.045 -6.427 4.650 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.854 -7.375 6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.387 -6.347 7.381 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.529 -8.530 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.165 -7.498 7.441 1.00 0.00 H new ATOM 199 N ARG A 11 5.494 -4.097 6.861 1.00 0.00 N ATOM 200 CA ARG A 11 4.479 -3.298 7.518 1.00 0.00 C ATOM 201 C ARG A 11 3.899 -2.308 6.530 1.00 0.00 C ATOM 202 O ARG A 11 2.691 -2.109 6.480 1.00 0.00 O ATOM 203 CB ARG A 11 5.057 -2.563 8.731 1.00 0.00 C ATOM 204 CG ARG A 11 5.043 -3.375 10.021 1.00 0.00 C ATOM 205 CD ARG A 11 5.872 -4.644 9.922 1.00 0.00 C ATOM 206 NE ARG A 11 5.872 -5.399 11.175 1.00 0.00 N ATOM 207 CZ ARG A 11 6.638 -6.466 11.410 1.00 0.00 C ATOM 208 NH1 ARG A 11 7.461 -6.927 10.473 1.00 0.00 N ATOM 209 NH2 ARG A 11 6.586 -7.075 12.585 1.00 0.00 N ATOM 0 H ARG A 11 6.445 -3.748 6.982 1.00 0.00 H new ATOM 0 HA ARG A 11 3.690 -3.960 7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.084 -2.272 8.510 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.492 -1.644 8.888 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.423 -2.760 10.837 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.015 -3.636 10.270 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.480 -5.271 9.121 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.897 -4.387 9.654 1.00 0.00 H new ATOM 0 HE ARG A 11 5.245 -5.089 11.918 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.511 -6.464 9.565 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.043 -7.743 10.662 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.960 -6.728 13.312 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.172 -7.891 12.763 1.00 0.00 H new ATOM 223 N ALA A 12 4.775 -1.707 5.732 1.00 0.00 N ATOM 224 CA ALA A 12 4.362 -0.792 4.677 1.00 0.00 C ATOM 225 C ALA A 12 3.389 -1.467 3.719 1.00 0.00 C ATOM 226 O ALA A 12 2.452 -0.842 3.239 1.00 0.00 O ATOM 227 CB ALA A 12 5.572 -0.280 3.907 1.00 0.00 C ATOM 0 H ALA A 12 5.784 -1.840 5.798 1.00 0.00 H new ATOM 0 HA ALA A 12 3.858 0.052 5.148 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.243 0.402 3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.241 0.246 4.588 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.100 -1.121 3.458 1.00 0.00 H new ATOM 233 N GLN A 13 3.607 -2.749 3.454 1.00 0.00 N ATOM 234 CA GLN A 13 2.733 -3.482 2.543 1.00 0.00 C ATOM 235 C GLN A 13 1.352 -3.664 3.166 1.00 0.00 C ATOM 236 O GLN A 13 0.325 -3.484 2.507 1.00 0.00 O ATOM 237 CB GLN A 13 3.333 -4.843 2.178 1.00 0.00 C ATOM 238 CG GLN A 13 2.504 -5.614 1.160 1.00 0.00 C ATOM 239 CD GLN A 13 3.162 -6.903 0.712 1.00 0.00 C ATOM 240 OE1 GLN A 13 2.956 -7.962 1.304 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.950 -6.823 -0.346 1.00 0.00 N ATOM 0 H GLN A 13 4.370 -3.298 3.850 1.00 0.00 H new ATOM 0 HA GLN A 13 2.634 -2.899 1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.337 -4.695 1.781 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.433 -5.442 3.083 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.529 -5.841 1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.328 -4.982 0.290 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.094 -5.925 -0.808 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.414 -7.659 -0.701 1.00 0.00 H new ATOM 250 N SER A 14 1.336 -3.999 4.448 1.00 0.00 N ATOM 251 CA SER A 14 0.091 -4.212 5.171 1.00 0.00 C ATOM 252 C SER A 14 -0.624 -2.879 5.408 1.00 0.00 C ATOM 253 O SER A 14 -1.852 -2.789 5.309 1.00 0.00 O ATOM 254 CB SER A 14 0.384 -4.913 6.501 1.00 0.00 C ATOM 255 OG SER A 14 1.181 -6.075 6.301 1.00 0.00 O ATOM 0 H SER A 14 2.176 -4.130 5.011 1.00 0.00 H new ATOM 0 HA SER A 14 -0.566 -4.846 4.575 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.899 -4.226 7.173 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.553 -5.189 6.985 1.00 0.00 H new ATOM 0 HG SER A 14 2.120 -5.814 6.196 1.00 0.00 H new ATOM 261 N GLN A 15 0.160 -1.849 5.707 1.00 0.00 N ATOM 262 CA GLN A 15 -0.361 -0.506 5.915 1.00 0.00 C ATOM 263 C GLN A 15 -0.910 0.031 4.599 1.00 0.00 C ATOM 264 O GLN A 15 -2.037 0.516 4.537 1.00 0.00 O ATOM 265 CB GLN A 15 0.760 0.396 6.459 1.00 0.00 C ATOM 266 CG GLN A 15 0.303 1.670 7.169 1.00 0.00 C ATOM 267 CD GLN A 15 -0.242 2.737 6.237 1.00 0.00 C ATOM 268 OE1 GLN A 15 0.514 3.523 5.668 1.00 0.00 O ATOM 269 NE2 GLN A 15 -1.557 2.814 6.120 1.00 0.00 N ATOM 0 H GLN A 15 1.172 -1.923 5.811 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.172 -0.524 6.644 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.365 -0.187 7.153 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.409 0.678 5.630 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.466 1.412 7.897 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.143 2.084 7.726 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.152 2.144 6.607 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.976 3.543 5.543 1.00 0.00 H new ATOM 278 N GLY A 16 -0.109 -0.097 3.547 1.00 0.00 N ATOM 279 CA GLY A 16 -0.501 0.365 2.232 1.00 0.00 C ATOM 280 C GLY A 16 -1.780 -0.277 1.747 1.00 0.00 C ATOM 281 O GLY A 16 -2.607 0.379 1.117 1.00 0.00 O ATOM 0 H GLY A 16 0.819 -0.520 3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.628 1.447 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.299 0.153 1.523 1.00 0.00 H new ATOM 285 N TYR A 17 -1.952 -1.561 2.045 1.00 0.00 N ATOM 286 CA TYR A 17 -3.168 -2.262 1.670 1.00 0.00 C ATOM 287 C TYR A 17 -4.375 -1.600 2.321 1.00 0.00 C ATOM 288 O TYR A 17 -5.335 -1.242 1.643 1.00 0.00 O ATOM 289 CB TYR A 17 -3.093 -3.737 2.068 1.00 0.00 C ATOM 290 CG TYR A 17 -4.297 -4.542 1.633 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.552 -4.770 0.288 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.180 -5.073 2.567 1.00 0.00 C ATOM 293 CE1 TYR A 17 -5.649 -5.501 -0.115 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.280 -5.807 2.169 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.510 -6.017 0.826 1.00 0.00 C ATOM 296 OH TYR A 17 -7.604 -6.747 0.420 1.00 0.00 O ATOM 0 H TYR A 17 -1.268 -2.131 2.542 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.275 -2.208 0.587 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.196 -4.177 1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -2.990 -3.808 3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.880 -4.368 -0.455 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.003 -4.909 3.620 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.832 -5.668 -1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.956 -6.214 2.906 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.111 -7.041 1.206 1.00 0.00 H new ATOM 306 N LYS A 18 -4.312 -1.410 3.636 1.00 0.00 N ATOM 307 CA LYS A 18 -5.394 -0.748 4.358 1.00 0.00 C ATOM 308 C LYS A 18 -5.538 0.693 3.880 1.00 0.00 C ATOM 309 O LYS A 18 -6.642 1.230 3.826 1.00 0.00 O ATOM 310 CB LYS A 18 -5.147 -0.777 5.868 1.00 0.00 C ATOM 311 CG LYS A 18 -6.291 -0.187 6.680 1.00 0.00 C ATOM 312 CD LYS A 18 -6.000 -0.226 8.171 1.00 0.00 C ATOM 313 CE LYS A 18 -7.154 0.350 8.977 1.00 0.00 C ATOM 314 NZ LYS A 18 -6.885 0.303 10.437 1.00 0.00 N ATOM 0 H LYS A 18 -3.529 -1.703 4.220 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.318 -1.288 4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.983 -1.808 6.182 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.233 -0.227 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.464 0.843 6.370 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.207 -0.740 6.473 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.816 -1.255 8.480 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.091 0.337 8.381 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.330 1.382 8.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.065 -0.207 8.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.694 0.704 10.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.742 -0.684 10.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.030 0.856 10.650 1.00 0.00 H new ATOM 328 N ALA A 19 -4.417 1.305 3.514 1.00 0.00 N ATOM 329 CA ALA A 19 -4.419 2.662 2.982 1.00 0.00 C ATOM 330 C ALA A 19 -5.097 2.709 1.618 1.00 0.00 C ATOM 331 O ALA A 19 -5.488 3.770 1.148 1.00 0.00 O ATOM 332 CB ALA A 19 -3.003 3.202 2.889 1.00 0.00 C ATOM 0 H ALA A 19 -3.492 0.880 3.577 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.986 3.293 3.667 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.026 4.216 2.490 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.552 3.213 3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.413 2.565 2.229 1.00 0.00 H new ATOM 338 N GLY A 20 -5.235 1.560 0.986 1.00 0.00 N ATOM 339 CA GLY A 20 -5.972 1.492 -0.254 1.00 0.00 C ATOM 340 C GLY A 20 -7.459 1.664 -0.022 1.00 0.00 C ATOM 341 O GLY A 20 -8.141 2.365 -0.774 1.00 0.00 O ATOM 0 H GLY A 20 -4.850 0.672 1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.616 2.266 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.786 0.533 -0.738 1.00 0.00 H new ATOM 345 N LEU A 21 -7.958 1.033 1.034 1.00 0.00 N ATOM 346 CA LEU A 21 -9.372 1.115 1.376 1.00 0.00 C ATOM 347 C LEU A 21 -9.651 2.371 2.196 1.00 0.00 C ATOM 348 O LEU A 21 -10.585 3.120 1.913 1.00 0.00 O ATOM 349 CB LEU A 21 -9.832 -0.118 2.176 1.00 0.00 C ATOM 350 CG LEU A 21 -9.644 -1.492 1.507 1.00 0.00 C ATOM 351 CD1 LEU A 21 -9.923 -1.435 0.012 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.253 -2.038 1.777 1.00 0.00 C ATOM 0 H LEU A 21 -7.404 0.458 1.669 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.929 1.153 0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.295 -0.126 3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.890 0.004 2.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.372 -2.172 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.779 -2.424 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.950 -1.111 -0.154 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.239 -0.729 -0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.143 -3.009 1.295 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.508 -1.349 1.379 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.108 -2.148 2.852 1.00 0.00 H new ATOM 364 N ASN A 22 -8.817 2.599 3.199 1.00 0.00 N ATOM 365 CA ASN A 22 -9.035 3.674 4.162 1.00 0.00 C ATOM 366 C ASN A 22 -8.241 4.930 3.830 1.00 0.00 C ATOM 367 O ASN A 22 -8.732 6.045 4.015 1.00 0.00 O ATOM 368 CB ASN A 22 -8.652 3.207 5.564 1.00 0.00 C ATOM 369 CG ASN A 22 -9.793 2.527 6.294 1.00 0.00 C ATOM 370 OD1 ASN A 22 -10.568 3.176 6.999 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.900 1.215 6.149 1.00 0.00 N ATOM 0 H ASN A 22 -7.975 2.050 3.370 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.095 3.924 4.115 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.811 2.518 5.494 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.314 4.064 6.147 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.643 0.708 6.630 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.239 0.712 5.557 1.00 0.00 H new ATOM 378 N GLY A 23 -7.018 4.759 3.350 1.00 0.00 N ATOM 379 CA GLY A 23 -6.145 5.904 3.133 1.00 0.00 C ATOM 380 C GLY A 23 -6.494 6.645 1.861 1.00 0.00 C ATOM 381 O GLY A 23 -6.158 7.822 1.709 1.00 0.00 O ATOM 0 H GLY A 23 -6.612 3.855 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.220 6.584 3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.109 5.567 3.085 1.00 0.00 H new ATOM 385 N ARG A 24 -7.179 5.936 0.965 1.00 0.00 N ATOM 386 CA ARG A 24 -7.621 6.460 -0.329 1.00 0.00 C ATOM 387 C ARG A 24 -6.455 6.711 -1.287 1.00 0.00 C ATOM 388 O ARG A 24 -6.381 6.102 -2.354 1.00 0.00 O ATOM 389 CB ARG A 24 -8.444 7.737 -0.151 1.00 0.00 C ATOM 390 CG ARG A 24 -8.911 8.344 -1.462 1.00 0.00 C ATOM 391 CD ARG A 24 -9.723 9.604 -1.233 1.00 0.00 C ATOM 392 NE ARG A 24 -10.183 10.184 -2.490 1.00 0.00 N ATOM 393 CZ ARG A 24 -11.411 10.654 -2.689 1.00 0.00 C ATOM 394 NH1 ARG A 24 -12.318 10.599 -1.721 1.00 0.00 N ATOM 395 NH2 ARG A 24 -11.731 11.170 -3.865 1.00 0.00 N ATOM 0 H ARG A 24 -7.448 4.964 1.119 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.251 5.692 -0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.313 7.516 0.468 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.847 8.472 0.389 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.047 8.575 -2.085 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.512 7.616 -2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.582 9.374 -0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.118 10.334 -0.695 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.521 10.232 -3.265 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.075 10.194 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.258 10.962 -1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.037 11.205 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.671 11.532 -4.024 1.00 0.00 H new ATOM 409 N SER A 25 -5.550 7.591 -0.898 1.00 0.00 N ATOM 410 CA SER A 25 -4.494 8.056 -1.786 1.00 0.00 C ATOM 411 C SER A 25 -3.133 7.466 -1.426 1.00 0.00 C ATOM 412 O SER A 25 -2.958 6.869 -0.364 1.00 0.00 O ATOM 413 CB SER A 25 -4.412 9.579 -1.724 1.00 0.00 C ATOM 414 OG SER A 25 -5.652 10.178 -2.062 1.00 0.00 O ATOM 0 H SER A 25 -5.524 8.002 0.035 1.00 0.00 H new ATOM 0 HA SER A 25 -4.744 7.724 -2.794 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.118 9.889 -0.721 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.638 9.931 -2.406 1.00 0.00 H new ATOM 0 HG SER A 25 -5.569 11.153 -2.012 1.00 0.00 H new ATOM 420 N GLN A 26 -2.168 7.669 -2.323 1.00 0.00 N ATOM 421 CA GLN A 26 -0.788 7.241 -2.111 1.00 0.00 C ATOM 422 C GLN A 26 -0.062 8.262 -1.243 1.00 0.00 C ATOM 423 O GLN A 26 1.050 8.031 -0.778 1.00 0.00 O ATOM 424 CB GLN A 26 -0.067 7.123 -3.451 1.00 0.00 C ATOM 425 CG GLN A 26 -0.909 6.466 -4.535 1.00 0.00 C ATOM 426 CD GLN A 26 -0.275 6.542 -5.917 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.459 5.652 -6.748 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.443 7.624 -6.191 1.00 0.00 N ATOM 0 H GLN A 26 -2.323 8.135 -3.217 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.792 6.271 -1.614 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.229 8.118 -3.784 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.848 6.547 -3.313 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.073 5.420 -4.275 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.888 6.944 -4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.575 8.342 -5.479 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.862 7.738 -7.114 1.00 0.00 H new ATOM 437 N GLU A 27 -0.722 9.398 -1.041 1.00 0.00 N ATOM 438 CA GLU A 27 -0.189 10.497 -0.246 1.00 0.00 C ATOM 439 C GLU A 27 -0.008 10.074 1.214 1.00 0.00 C ATOM 440 O GLU A 27 0.685 10.731 1.988 1.00 0.00 O ATOM 441 CB GLU A 27 -1.158 11.680 -0.339 1.00 0.00 C ATOM 442 CG GLU A 27 -0.596 13.000 0.153 1.00 0.00 C ATOM 443 CD GLU A 27 -1.632 14.105 0.131 1.00 0.00 C ATOM 444 OE1 GLU A 27 -2.128 14.447 -0.961 1.00 0.00 O ATOM 445 OE2 GLU A 27 -1.957 14.639 1.208 1.00 0.00 O ATOM 0 H GLU A 27 -1.648 9.582 -1.427 1.00 0.00 H new ATOM 0 HA GLU A 27 0.789 10.784 -0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.468 11.797 -1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.053 11.445 0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.220 12.877 1.169 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.252 13.287 -0.469 1.00 0.00 H new ATOM 452 N ALA A 28 -0.618 8.950 1.565 1.00 0.00 N ATOM 453 CA ALA A 28 -0.621 8.466 2.935 1.00 0.00 C ATOM 454 C ALA A 28 0.580 7.570 3.231 1.00 0.00 C ATOM 455 O ALA A 28 0.543 6.781 4.174 1.00 0.00 O ATOM 456 CB ALA A 28 -1.910 7.708 3.197 1.00 0.00 C ATOM 0 H ALA A 28 -1.122 8.352 0.910 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.551 9.330 3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.915 7.343 4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.760 8.372 3.043 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.981 6.863 2.512 1.00 0.00 H new ATOM 462 N CYS A 29 1.640 7.697 2.440 1.00 0.00 N ATOM 463 CA CYS A 29 2.844 6.893 2.639 1.00 0.00 C ATOM 464 C CYS A 29 3.932 7.698 3.355 1.00 0.00 C ATOM 465 O CYS A 29 4.657 8.471 2.732 1.00 0.00 O ATOM 466 CB CYS A 29 3.369 6.366 1.299 1.00 0.00 C ATOM 467 SG CYS A 29 4.873 5.365 1.438 1.00 0.00 S ATOM 0 H CYS A 29 1.692 8.347 1.656 1.00 0.00 H new ATOM 0 HA CYS A 29 2.578 6.044 3.269 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.590 5.769 0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.567 7.212 0.640 1.00 0.00 H new ATOM 0 HG CYS A 29 4.553 4.106 1.497 1.00 0.00 H new ATOM 473 N PRO A 30 4.037 7.547 4.688 1.00 0.00 N ATOM 474 CA PRO A 30 5.034 8.240 5.496 1.00 0.00 C ATOM 475 C PRO A 30 6.290 7.405 5.780 1.00 0.00 C ATOM 476 O PRO A 30 7.048 7.717 6.699 1.00 0.00 O ATOM 477 CB PRO A 30 4.263 8.454 6.793 1.00 0.00 C ATOM 478 CG PRO A 30 3.461 7.202 6.942 1.00 0.00 C ATOM 479 CD PRO A 30 3.145 6.732 5.538 1.00 0.00 C ATOM 0 HA PRO A 30 5.412 9.136 5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.935 8.601 7.638 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.623 9.335 6.737 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.021 6.444 7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.546 7.390 7.504 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.341 5.666 5.419 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.096 6.893 5.288 1.00 0.00 H new ATOM 487 N TYR A 31 6.522 6.356 5.002 1.00 0.00 N ATOM 488 CA TYR A 31 7.614 5.429 5.303 1.00 0.00 C ATOM 489 C TYR A 31 8.883 5.736 4.511 1.00 0.00 C ATOM 490 O TYR A 31 9.787 6.413 5.000 1.00 0.00 O ATOM 491 CB TYR A 31 7.187 3.982 5.043 1.00 0.00 C ATOM 492 CG TYR A 31 6.144 3.470 6.004 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.461 3.237 7.335 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.849 3.207 5.581 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.517 2.760 8.218 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.897 2.731 6.461 1.00 0.00 C ATOM 497 CZ TYR A 31 4.237 2.509 7.777 1.00 0.00 C ATOM 498 OH TYR A 31 3.296 2.033 8.658 1.00 0.00 O ATOM 0 H TYR A 31 5.980 6.124 4.169 1.00 0.00 H new ATOM 0 HA TYR A 31 7.843 5.560 6.360 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.800 3.905 4.027 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.065 3.339 5.099 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.464 3.433 7.684 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.582 3.377 4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.780 2.584 9.251 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.892 2.534 6.119 1.00 0.00 H new ATOM 0 HH TYR A 31 3.496 2.362 9.559 1.00 0.00 H new ATOM 508 N GLN A 32 8.938 5.242 3.286 1.00 0.00 N ATOM 509 CA GLN A 32 10.151 5.288 2.481 1.00 0.00 C ATOM 510 C GLN A 32 9.773 5.656 1.048 1.00 0.00 C ATOM 511 O GLN A 32 8.590 5.827 0.749 1.00 0.00 O ATOM 512 CB GLN A 32 10.847 3.917 2.576 1.00 0.00 C ATOM 513 CG GLN A 32 12.177 3.783 1.852 1.00 0.00 C ATOM 514 CD GLN A 32 12.839 2.454 2.156 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.159 1.463 2.418 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.158 2.421 2.129 1.00 0.00 N ATOM 0 H GLN A 32 8.146 4.798 2.820 1.00 0.00 H new ATOM 0 HA GLN A 32 10.849 6.044 2.841 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.007 3.687 3.629 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.167 3.161 2.184 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.019 3.876 0.777 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.838 4.597 2.148 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.685 3.266 1.907 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.651 1.551 2.330 1.00 0.00 H new ATOM 525 N GLN A 33 10.745 5.792 0.165 1.00 0.00 N ATOM 526 CA GLN A 33 10.458 6.238 -1.184 1.00 0.00 C ATOM 527 C GLN A 33 10.394 5.093 -2.185 1.00 0.00 C ATOM 528 O GLN A 33 9.310 4.685 -2.587 1.00 0.00 O ATOM 529 CB GLN A 33 11.491 7.269 -1.611 1.00 0.00 C ATOM 530 CG GLN A 33 11.283 7.809 -3.014 1.00 0.00 C ATOM 531 CD GLN A 33 12.270 8.905 -3.360 1.00 0.00 C ATOM 532 OE1 GLN A 33 13.369 8.639 -3.845 1.00 0.00 O ATOM 533 NE2 GLN A 33 11.885 10.146 -3.111 1.00 0.00 N ATOM 0 H GLN A 33 11.729 5.602 0.355 1.00 0.00 H new ATOM 0 HA GLN A 33 9.467 6.691 -1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.472 8.100 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 33 12.483 6.821 -1.549 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.381 6.995 -3.732 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.268 8.195 -3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.965 10.323 -2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.508 10.925 -3.322 1.00 0.00 H new ATOM 542 N VAL A 34 11.544 4.565 -2.567 1.00 0.00 N ATOM 543 CA VAL A 34 11.611 3.575 -3.633 1.00 0.00 C ATOM 544 C VAL A 34 11.125 2.214 -3.151 1.00 0.00 C ATOM 545 O VAL A 34 10.219 1.610 -3.738 1.00 0.00 O ATOM 546 CB VAL A 34 13.050 3.450 -4.171 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.176 2.276 -5.127 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.484 4.743 -4.844 1.00 0.00 C ATOM 0 H VAL A 34 12.446 4.804 -2.156 1.00 0.00 H new ATOM 0 HA VAL A 34 10.957 3.914 -4.437 1.00 0.00 H new ATOM 0 HB VAL A 34 13.712 3.264 -3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.201 2.212 -5.491 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.917 1.354 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.500 2.419 -5.970 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.502 4.635 -5.217 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.814 4.963 -5.675 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.447 5.559 -4.122 1.00 0.00 H new ATOM 558 N ASP A 35 11.704 1.758 -2.056 1.00 0.00 N ATOM 559 CA ASP A 35 11.417 0.422 -1.548 1.00 0.00 C ATOM 560 C ASP A 35 9.983 0.369 -1.059 1.00 0.00 C ATOM 561 O ASP A 35 9.252 -0.587 -1.316 1.00 0.00 O ATOM 562 CB ASP A 35 12.375 0.035 -0.412 1.00 0.00 C ATOM 563 CG ASP A 35 13.819 -0.054 -0.862 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.176 -1.035 -1.540 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.611 0.855 -0.525 1.00 0.00 O ATOM 0 H ASP A 35 12.375 2.288 -1.500 1.00 0.00 H new ATOM 0 HA ASP A 35 11.559 -0.293 -2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.294 0.769 0.390 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.069 -0.926 0.003 1.00 0.00 H new ATOM 570 N ALA A 36 9.582 1.431 -0.376 1.00 0.00 N ATOM 571 CA ALA A 36 8.221 1.559 0.104 1.00 0.00 C ATOM 572 C ALA A 36 7.246 1.632 -1.054 1.00 0.00 C ATOM 573 O ALA A 36 6.126 1.175 -0.946 1.00 0.00 O ATOM 574 CB ALA A 36 8.084 2.784 0.978 1.00 0.00 C ATOM 0 H ALA A 36 10.186 2.219 -0.143 1.00 0.00 H new ATOM 0 HA ALA A 36 7.985 0.675 0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.056 2.866 1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.755 2.698 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.342 3.673 0.402 1.00 0.00 H new ATOM 580 N ARG A 37 7.678 2.191 -2.171 1.00 0.00 N ATOM 581 CA ARG A 37 6.814 2.313 -3.332 1.00 0.00 C ATOM 582 C ARG A 37 6.389 0.927 -3.801 1.00 0.00 C ATOM 583 O ARG A 37 5.206 0.663 -3.995 1.00 0.00 O ATOM 584 CB ARG A 37 7.538 3.067 -4.446 1.00 0.00 C ATOM 585 CG ARG A 37 6.626 3.595 -5.537 1.00 0.00 C ATOM 586 CD ARG A 37 7.385 4.520 -6.468 1.00 0.00 C ATOM 587 NE ARG A 37 6.521 5.120 -7.478 1.00 0.00 N ATOM 588 CZ ARG A 37 6.816 6.237 -8.132 1.00 0.00 C ATOM 589 NH1 ARG A 37 7.968 6.857 -7.907 1.00 0.00 N ATOM 590 NH2 ARG A 37 5.966 6.733 -9.018 1.00 0.00 N ATOM 0 H ARG A 37 8.618 2.566 -2.299 1.00 0.00 H new ATOM 0 HA ARG A 37 5.921 2.878 -3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.083 3.903 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.278 2.405 -4.896 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.209 2.763 -6.104 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.787 4.129 -5.090 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.860 5.309 -5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.182 3.963 -6.960 1.00 0.00 H new ATOM 0 HE ARG A 37 5.639 4.655 -7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.629 6.475 -7.230 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.192 7.715 -8.411 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.082 6.257 -9.199 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.195 7.591 -9.519 1.00 0.00 H new ATOM 604 N SER A 38 7.354 0.027 -3.908 1.00 0.00 N ATOM 605 CA SER A 38 7.090 -1.310 -4.405 1.00 0.00 C ATOM 606 C SER A 38 6.259 -2.122 -3.411 1.00 0.00 C ATOM 607 O SER A 38 5.444 -2.956 -3.810 1.00 0.00 O ATOM 608 CB SER A 38 8.408 -2.015 -4.707 1.00 0.00 C ATOM 609 OG SER A 38 9.176 -1.251 -5.619 1.00 0.00 O ATOM 0 H SER A 38 8.327 0.200 -3.657 1.00 0.00 H new ATOM 0 HA SER A 38 6.509 -1.227 -5.323 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.969 -2.164 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.213 -3.003 -5.124 1.00 0.00 H new ATOM 0 HG SER A 38 10.020 -1.713 -5.803 1.00 0.00 H new ATOM 615 N TYR A 39 6.445 -1.865 -2.123 1.00 0.00 N ATOM 616 CA TYR A 39 5.740 -2.622 -1.101 1.00 0.00 C ATOM 617 C TYR A 39 4.428 -1.954 -0.692 1.00 0.00 C ATOM 618 O TYR A 39 3.359 -2.562 -0.779 1.00 0.00 O ATOM 619 CB TYR A 39 6.630 -2.833 0.125 1.00 0.00 C ATOM 620 CG TYR A 39 7.680 -3.906 -0.059 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.854 -3.655 -0.761 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.501 -5.175 0.483 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.817 -4.634 -0.916 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.460 -6.159 0.329 1.00 0.00 C ATOM 625 CZ TYR A 39 9.616 -5.884 -0.371 1.00 0.00 C ATOM 626 OH TYR A 39 10.579 -6.859 -0.517 1.00 0.00 O ATOM 0 H TYR A 39 7.072 -1.145 -1.765 1.00 0.00 H new ATOM 0 HA TYR A 39 5.494 -3.591 -1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.124 -1.893 0.370 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.002 -3.094 0.977 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.016 -2.678 -1.192 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.598 -5.395 1.033 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.724 -4.420 -1.462 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.304 -7.139 0.755 1.00 0.00 H new ATOM 0 HH TYR A 39 10.282 -7.681 -0.073 1.00 0.00 H new ATOM 636 N TRP A 40 4.519 -0.704 -0.265 1.00 0.00 N ATOM 637 CA TRP A 40 3.367 0.051 0.220 1.00 0.00 C ATOM 638 C TRP A 40 2.370 0.292 -0.906 1.00 0.00 C ATOM 639 O TRP A 40 1.191 -0.034 -0.779 1.00 0.00 O ATOM 640 CB TRP A 40 3.832 1.391 0.813 1.00 0.00 C ATOM 641 CG TRP A 40 2.761 2.181 1.512 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.517 2.213 2.853 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.803 3.064 0.911 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.467 3.054 3.123 1.00 0.00 N ATOM 645 CE2 TRP A 40 1.011 3.588 1.948 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.539 3.461 -0.403 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.025 4.486 1.713 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.510 4.352 -0.635 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.260 4.857 0.417 1.00 0.00 C ATOM 0 H TRP A 40 5.394 -0.181 -0.244 1.00 0.00 H new ATOM 0 HA TRP A 40 2.872 -0.531 0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.640 1.198 1.519 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.248 2.001 0.011 1.00 0.00 H new ATOM 0 HD1 TRP A 40 3.070 1.657 3.595 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.088 3.250 4.049 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.129 3.078 -1.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.622 4.876 2.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.296 4.664 -1.647 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.056 5.554 0.202 1.00 0.00 H new ATOM 660 N LEU A 41 2.849 0.839 -2.025 1.00 0.00 N ATOM 661 CA LEU A 41 1.967 1.176 -3.137 1.00 0.00 C ATOM 662 C LEU A 41 1.517 -0.109 -3.827 1.00 0.00 C ATOM 663 O LEU A 41 0.436 -0.175 -4.410 1.00 0.00 O ATOM 664 CB LEU A 41 2.683 2.114 -4.119 1.00 0.00 C ATOM 665 CG LEU A 41 1.807 3.153 -4.832 1.00 0.00 C ATOM 666 CD1 LEU A 41 2.680 4.172 -5.544 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.860 2.495 -5.823 1.00 0.00 C ATOM 0 H LEU A 41 3.833 1.055 -2.182 1.00 0.00 H new ATOM 0 HA LEU A 41 1.087 1.700 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.467 2.643 -3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.175 1.504 -4.877 1.00 0.00 H new ATOM 0 HG LEU A 41 1.205 3.658 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.048 4.904 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.315 4.678 -4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.304 3.665 -6.280 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.254 3.259 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.437 1.956 -6.574 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.209 1.798 -5.296 1.00 0.00 H new ATOM 679 N GLY A 42 2.349 -1.141 -3.725 1.00 0.00 N ATOM 680 CA GLY A 42 1.985 -2.449 -4.232 1.00 0.00 C ATOM 681 C GLY A 42 0.741 -2.981 -3.549 1.00 0.00 C ATOM 682 O GLY A 42 -0.179 -3.467 -4.210 1.00 0.00 O ATOM 0 H GLY A 42 3.274 -1.092 -3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.814 -2.390 -5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.811 -3.143 -4.078 1.00 0.00 H new ATOM 686 N GLY A 43 0.710 -2.873 -2.224 1.00 0.00 N ATOM 687 CA GLY A 43 -0.461 -3.273 -1.470 1.00 0.00 C ATOM 688 C GLY A 43 -1.614 -2.306 -1.664 1.00 0.00 C ATOM 689 O GLY A 43 -2.776 -2.713 -1.713 1.00 0.00 O ATOM 0 H GLY A 43 1.479 -2.514 -1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.769 -4.272 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.209 -3.331 -0.411 1.00 0.00 H new ATOM 693 N TRP A 44 -1.287 -1.025 -1.782 1.00 0.00 N ATOM 694 CA TRP A 44 -2.283 0.011 -2.035 1.00 0.00 C ATOM 695 C TRP A 44 -3.023 -0.275 -3.338 1.00 0.00 C ATOM 696 O TRP A 44 -4.255 -0.285 -3.379 1.00 0.00 O ATOM 697 CB TRP A 44 -1.606 1.385 -2.103 1.00 0.00 C ATOM 698 CG TRP A 44 -2.553 2.524 -2.346 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.228 3.238 -1.401 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.926 3.080 -3.613 1.00 0.00 C ATOM 701 NE1 TRP A 44 -4.003 4.199 -2.001 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.833 4.124 -3.359 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.584 2.796 -4.938 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.401 4.883 -4.379 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.146 3.552 -5.949 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.047 4.586 -5.664 1.00 0.00 C ATOM 0 H TRP A 44 -0.332 -0.676 -1.706 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.004 0.012 -1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.074 1.562 -1.169 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.860 1.371 -2.897 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.163 3.072 -0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.607 4.862 -1.515 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.892 1.999 -5.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.098 5.679 -4.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.886 3.342 -6.976 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.470 5.159 -6.476 1.00 0.00 H new ATOM 717 N ARG A 45 -2.264 -0.531 -4.399 1.00 0.00 N ATOM 718 CA ARG A 45 -2.843 -0.788 -5.707 1.00 0.00 C ATOM 719 C ARG A 45 -3.537 -2.145 -5.715 1.00 0.00 C ATOM 720 O ARG A 45 -4.453 -2.374 -6.499 1.00 0.00 O ATOM 721 CB ARG A 45 -1.765 -0.716 -6.796 1.00 0.00 C ATOM 722 CG ARG A 45 -2.192 0.085 -8.022 1.00 0.00 C ATOM 723 CD ARG A 45 -3.177 -0.681 -8.892 1.00 0.00 C ATOM 724 NE ARG A 45 -2.501 -1.626 -9.784 1.00 0.00 N ATOM 725 CZ ARG A 45 -2.575 -2.951 -9.673 1.00 0.00 C ATOM 726 NH1 ARG A 45 -3.282 -3.509 -8.700 1.00 0.00 N ATOM 727 NH2 ARG A 45 -1.939 -3.723 -10.542 1.00 0.00 N ATOM 0 H ARG A 45 -1.245 -0.565 -4.375 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.587 -0.020 -5.920 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.864 -0.269 -6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.504 -1.728 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.645 1.023 -7.702 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.312 0.341 -8.611 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.879 -1.221 -8.256 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.761 0.023 -9.485 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.935 -1.243 -10.541 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.776 -2.922 -8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.332 -4.525 -8.624 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.394 -3.302 -11.294 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.995 -4.738 -10.459 1.00 0.00 H new ATOM 741 N ASP A 46 -3.102 -3.035 -4.829 1.00 0.00 N ATOM 742 CA ASP A 46 -3.758 -4.331 -4.658 1.00 0.00 C ATOM 743 C ASP A 46 -5.173 -4.115 -4.140 1.00 0.00 C ATOM 744 O ASP A 46 -6.144 -4.612 -4.710 1.00 0.00 O ATOM 745 CB ASP A 46 -2.965 -5.212 -3.685 1.00 0.00 C ATOM 746 CG ASP A 46 -3.488 -6.633 -3.603 1.00 0.00 C ATOM 747 OD1 ASP A 46 -4.410 -6.895 -2.807 1.00 0.00 O ATOM 748 OD2 ASP A 46 -2.952 -7.507 -4.320 1.00 0.00 O ATOM 0 H ASP A 46 -2.299 -2.885 -4.218 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.798 -4.840 -5.621 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.920 -5.234 -3.994 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.994 -4.763 -2.692 1.00 0.00 H new ATOM 753 N ALA A 47 -5.282 -3.328 -3.076 1.00 0.00 N ATOM 754 CA ALA A 47 -6.575 -2.959 -2.513 1.00 0.00 C ATOM 755 C ALA A 47 -7.402 -2.186 -3.536 1.00 0.00 C ATOM 756 O ALA A 47 -8.613 -2.398 -3.675 1.00 0.00 O ATOM 757 CB ALA A 47 -6.378 -2.129 -1.256 1.00 0.00 C ATOM 0 H ALA A 47 -4.483 -2.930 -2.582 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.115 -3.869 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.350 -1.858 -0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.820 -2.709 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.823 -1.224 -1.501 1.00 0.00 H new