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 18 LYS NZ :NH3+ -129:sc= 0.657 (180deg=-0.153) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.33 K(o=0.33,f=-0.8) USER MOD Set 2.1: A 15 GLN : amide:sc= -1.36! K(o=-1.4!,f=-0.091) USER MOD Set 2.2: A 31 TYR OH : rot 165:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.73) 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 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.32 K(o=-1.3,f=-3!) USER MOD Single : A 29 CYS SG : rot -107:sc= 0.298 USER MOD Single : A 32 GLN : amide:sc= -0.494 X(o=-0.49,f=-0.015) USER MOD Single : A 33 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.67) 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 13.506 -3.633 6.465 1.00 0.00 N ATOM 106 CA ARG A 6 12.629 -4.751 6.148 1.00 0.00 C ATOM 107 C ARG A 6 11.389 -4.725 7.040 1.00 0.00 C ATOM 108 O ARG A 6 10.279 -4.983 6.579 1.00 0.00 O ATOM 109 CB ARG A 6 13.378 -6.072 6.335 1.00 0.00 C ATOM 110 CG ARG A 6 12.648 -7.282 5.777 1.00 0.00 C ATOM 111 CD ARG A 6 12.705 -8.452 6.742 1.00 0.00 C ATOM 112 NE ARG A 6 11.761 -8.287 7.849 1.00 0.00 N ATOM 113 CZ ARG A 6 12.098 -7.874 9.073 1.00 0.00 C ATOM 114 NH1 ARG A 6 13.367 -7.588 9.357 1.00 0.00 N ATOM 115 NH2 ARG A 6 11.162 -7.746 10.010 1.00 0.00 N ATOM 0 HA ARG A 6 12.314 -4.663 5.108 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.353 -5.996 5.854 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.558 -6.228 7.399 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.608 -7.022 5.577 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.093 -7.571 4.825 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.482 -9.376 6.208 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.716 -8.549 7.137 1.00 0.00 H new ATOM 0 HE ARG A 6 10.780 -8.502 7.673 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.085 -7.684 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.622 -7.273 10.293 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.189 -7.963 9.792 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.417 -7.431 10.946 1.00 0.00 H new ATOM 129 N ASP A 7 11.593 -4.386 8.310 1.00 0.00 N ATOM 130 CA ASP A 7 10.502 -4.323 9.282 1.00 0.00 C ATOM 131 C ASP A 7 9.423 -3.353 8.821 1.00 0.00 C ATOM 132 O ASP A 7 8.260 -3.729 8.665 1.00 0.00 O ATOM 133 CB ASP A 7 11.017 -3.885 10.662 1.00 0.00 C ATOM 134 CG ASP A 7 12.011 -4.858 11.262 1.00 0.00 C ATOM 135 OD1 ASP A 7 11.590 -5.829 11.922 1.00 0.00 O ATOM 136 OD2 ASP A 7 13.229 -4.652 11.094 1.00 0.00 O ATOM 0 H ASP A 7 12.508 -4.149 8.693 1.00 0.00 H new ATOM 0 HA ASP A 7 10.078 -5.324 9.361 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.485 -2.905 10.574 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.171 -3.774 11.340 1.00 0.00 H new ATOM 141 N ARG A 8 9.818 -2.110 8.587 1.00 0.00 N ATOM 142 CA ARG A 8 8.875 -1.068 8.192 1.00 0.00 C ATOM 143 C ARG A 8 8.367 -1.284 6.767 1.00 0.00 C ATOM 144 O ARG A 8 7.301 -0.795 6.405 1.00 0.00 O ATOM 145 CB ARG A 8 9.510 0.323 8.346 1.00 0.00 C ATOM 146 CG ARG A 8 10.826 0.496 7.602 1.00 0.00 C ATOM 147 CD ARG A 8 11.536 1.784 8.002 1.00 0.00 C ATOM 148 NE ARG A 8 10.850 2.986 7.520 1.00 0.00 N ATOM 149 CZ ARG A 8 10.481 4.002 8.307 1.00 0.00 C ATOM 150 NH1 ARG A 8 10.614 3.915 9.625 1.00 0.00 N ATOM 151 NH2 ARG A 8 9.956 5.099 7.773 1.00 0.00 N ATOM 0 H ARG A 8 10.785 -1.796 8.663 1.00 0.00 H new ATOM 0 HA ARG A 8 8.014 -1.127 8.858 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.804 1.073 7.991 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.676 0.518 9.405 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.475 -0.356 7.807 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.639 0.502 6.528 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.615 1.827 9.088 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.553 1.770 7.609 1.00 0.00 H new ATOM 0 HE ARG A 8 10.641 3.052 6.524 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.000 3.069 10.044 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.330 4.694 10.219 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.834 5.166 6.763 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.674 5.874 8.373 1.00 0.00 H new ATOM 165 N LEU A 9 9.116 -2.031 5.967 1.00 0.00 N ATOM 166 CA LEU A 9 8.704 -2.328 4.600 1.00 0.00 C ATOM 167 C LEU A 9 7.636 -3.416 4.563 1.00 0.00 C ATOM 168 O LEU A 9 6.671 -3.306 3.812 1.00 0.00 O ATOM 169 CB LEU A 9 9.907 -2.719 3.742 1.00 0.00 C ATOM 170 CG LEU A 9 10.786 -1.539 3.321 1.00 0.00 C ATOM 171 CD1 LEU A 9 12.057 -2.021 2.638 1.00 0.00 C ATOM 172 CD2 LEU A 9 10.003 -0.611 2.406 1.00 0.00 C ATOM 0 H LEU A 9 10.009 -2.442 6.239 1.00 0.00 H new ATOM 0 HA LEU A 9 8.266 -1.421 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.517 -3.433 4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.551 -3.230 2.847 1.00 0.00 H new ATOM 0 HG LEU A 9 11.079 -0.989 4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.663 -1.162 2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.623 -2.650 3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.797 -2.597 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.635 0.227 2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.686 -1.158 1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.126 -0.235 2.933 1.00 0.00 H new ATOM 184 N GLU A 10 7.785 -4.452 5.376 1.00 0.00 N ATOM 185 CA GLU A 10 6.757 -5.483 5.467 1.00 0.00 C ATOM 186 C GLU A 10 5.528 -4.933 6.180 1.00 0.00 C ATOM 187 O GLU A 10 4.416 -5.437 6.017 1.00 0.00 O ATOM 188 CB GLU A 10 7.283 -6.726 6.183 1.00 0.00 C ATOM 189 CG GLU A 10 8.429 -7.405 5.451 1.00 0.00 C ATOM 190 CD GLU A 10 8.764 -8.763 6.023 1.00 0.00 C ATOM 191 OE1 GLU A 10 9.240 -8.834 7.174 1.00 0.00 O ATOM 192 OE2 GLU A 10 8.556 -9.773 5.320 1.00 0.00 O ATOM 0 H GLU A 10 8.596 -4.602 5.976 1.00 0.00 H new ATOM 0 HA GLU A 10 6.477 -5.777 4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.615 -6.447 7.183 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.467 -7.438 6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.169 -7.513 4.398 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.312 -6.768 5.497 1.00 0.00 H new ATOM 199 N ARG A 11 5.737 -3.883 6.958 1.00 0.00 N ATOM 200 CA ARG A 11 4.641 -3.177 7.601 1.00 0.00 C ATOM 201 C ARG A 11 3.932 -2.318 6.575 1.00 0.00 C ATOM 202 O ARG A 11 2.707 -2.241 6.552 1.00 0.00 O ATOM 203 CB ARG A 11 5.149 -2.317 8.755 1.00 0.00 C ATOM 204 CG ARG A 11 5.328 -3.096 10.042 1.00 0.00 C ATOM 205 CD ARG A 11 3.987 -3.535 10.598 1.00 0.00 C ATOM 206 NE ARG A 11 4.131 -4.418 11.748 1.00 0.00 N ATOM 207 CZ ARG A 11 3.447 -4.281 12.878 1.00 0.00 C ATOM 208 NH1 ARG A 11 2.642 -3.239 13.056 1.00 0.00 N ATOM 209 NH2 ARG A 11 3.590 -5.182 13.841 1.00 0.00 N ATOM 0 H ARG A 11 6.660 -3.500 7.160 1.00 0.00 H new ATOM 0 HA ARG A 11 3.942 -3.906 8.012 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.101 -1.868 8.474 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.449 -1.499 8.927 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.954 -3.969 9.859 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.847 -2.480 10.776 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.410 -2.656 10.887 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.422 -4.046 9.818 1.00 0.00 H new ATOM 0 HE ARG A 11 4.797 -5.188 11.681 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.546 -2.537 12.322 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.120 -3.141 13.927 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.221 -5.972 13.710 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.068 -5.084 14.712 1.00 0.00 H new ATOM 223 N ALA A 12 4.722 -1.701 5.710 1.00 0.00 N ATOM 224 CA ALA A 12 4.198 -0.935 4.596 1.00 0.00 C ATOM 225 C ALA A 12 3.448 -1.847 3.638 1.00 0.00 C ATOM 226 O ALA A 12 2.457 -1.450 3.034 1.00 0.00 O ATOM 227 CB ALA A 12 5.325 -0.210 3.876 1.00 0.00 C ATOM 0 H ALA A 12 5.741 -1.718 5.762 1.00 0.00 H new ATOM 0 HA ALA A 12 3.501 -0.190 4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.916 0.361 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.824 0.467 4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.044 -0.938 3.500 1.00 0.00 H new ATOM 233 N GLN A 13 3.922 -3.081 3.521 1.00 0.00 N ATOM 234 CA GLN A 13 3.280 -4.076 2.664 1.00 0.00 C ATOM 235 C GLN A 13 1.837 -4.315 3.110 1.00 0.00 C ATOM 236 O GLN A 13 0.910 -4.298 2.300 1.00 0.00 O ATOM 237 CB GLN A 13 4.068 -5.387 2.711 1.00 0.00 C ATOM 238 CG GLN A 13 3.539 -6.464 1.778 1.00 0.00 C ATOM 239 CD GLN A 13 4.298 -7.770 1.918 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.802 -8.100 2.992 1.00 0.00 O ATOM 241 NE2 GLN A 13 4.387 -8.522 0.832 1.00 0.00 N ATOM 0 H GLN A 13 4.751 -3.420 4.009 1.00 0.00 H new ATOM 0 HA GLN A 13 3.268 -3.702 1.640 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.108 -5.182 2.459 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.057 -5.769 3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.483 -6.636 1.987 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.608 -6.115 0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.955 -8.213 -0.039 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.887 -9.410 0.866 1.00 0.00 H new ATOM 250 N SER A 14 1.660 -4.522 4.408 1.00 0.00 N ATOM 251 CA SER A 14 0.341 -4.765 4.974 1.00 0.00 C ATOM 252 C SER A 14 -0.458 -3.465 5.033 1.00 0.00 C ATOM 253 O SER A 14 -1.657 -3.440 4.719 1.00 0.00 O ATOM 254 CB SER A 14 0.484 -5.375 6.375 1.00 0.00 C ATOM 255 OG SER A 14 -0.768 -5.790 6.895 1.00 0.00 O ATOM 0 H SER A 14 2.417 -4.526 5.091 1.00 0.00 H new ATOM 0 HA SER A 14 -0.197 -5.467 4.338 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.162 -6.228 6.334 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.933 -4.643 7.047 1.00 0.00 H new ATOM 0 HG SER A 14 -0.640 -6.175 7.787 1.00 0.00 H new ATOM 261 N GLN A 15 0.216 -2.383 5.417 1.00 0.00 N ATOM 262 CA GLN A 15 -0.420 -1.075 5.513 1.00 0.00 C ATOM 263 C GLN A 15 -0.959 -0.646 4.156 1.00 0.00 C ATOM 264 O GLN A 15 -2.054 -0.104 4.065 1.00 0.00 O ATOM 265 CB GLN A 15 0.574 -0.024 6.018 1.00 0.00 C ATOM 266 CG GLN A 15 -0.071 1.312 6.367 1.00 0.00 C ATOM 267 CD GLN A 15 -0.824 1.276 7.683 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.846 1.948 7.852 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.306 0.520 8.635 1.00 0.00 N ATOM 0 H GLN A 15 1.205 -2.389 5.667 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.245 -1.154 6.221 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.083 -0.413 6.900 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.336 0.139 5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.700 2.081 6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.756 1.599 5.569 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.540 -0.020 8.454 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.752 0.476 9.551 1.00 0.00 H new ATOM 278 N GLY A 16 -0.178 -0.908 3.111 1.00 0.00 N ATOM 279 CA GLY A 16 -0.559 -0.523 1.765 1.00 0.00 C ATOM 280 C GLY A 16 -1.854 -1.159 1.317 1.00 0.00 C ATOM 281 O GLY A 16 -2.697 -0.497 0.712 1.00 0.00 O ATOM 0 H GLY A 16 0.721 -1.385 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.657 0.562 1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.236 -0.803 1.074 1.00 0.00 H new ATOM 285 N TYR A 17 -2.029 -2.441 1.623 1.00 0.00 N ATOM 286 CA TYR A 17 -3.248 -3.143 1.247 1.00 0.00 C ATOM 287 C TYR A 17 -4.449 -2.539 1.970 1.00 0.00 C ATOM 288 O TYR A 17 -5.530 -2.401 1.400 1.00 0.00 O ATOM 289 CB TYR A 17 -3.131 -4.636 1.555 1.00 0.00 C ATOM 290 CG TYR A 17 -4.329 -5.438 1.100 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.567 -5.657 -0.253 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.226 -5.969 2.017 1.00 0.00 C ATOM 293 CE1 TYR A 17 -5.662 -6.385 -0.676 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.321 -6.698 1.603 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.537 -6.902 0.255 1.00 0.00 C ATOM 296 OH TYR A 17 -7.630 -7.629 -0.157 1.00 0.00 O ATOM 0 H TYR A 17 -1.348 -3.009 2.126 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.394 -3.029 0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.236 -5.030 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.001 -4.769 2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.884 -5.251 -0.985 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.063 -5.808 3.073 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.832 -6.548 -1.730 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.006 -7.107 2.330 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.143 -7.921 0.626 1.00 0.00 H new ATOM 306 N LYS A 18 -4.250 -2.157 3.218 1.00 0.00 N ATOM 307 CA LYS A 18 -5.306 -1.517 3.990 1.00 0.00 C ATOM 308 C LYS A 18 -5.475 -0.060 3.552 1.00 0.00 C ATOM 309 O LYS A 18 -6.552 0.520 3.681 1.00 0.00 O ATOM 310 CB LYS A 18 -4.985 -1.605 5.483 1.00 0.00 C ATOM 311 CG LYS A 18 -6.044 -1.000 6.385 1.00 0.00 C ATOM 312 CD LYS A 18 -5.762 -1.320 7.844 1.00 0.00 C ATOM 313 CE LYS A 18 -6.738 -0.619 8.773 1.00 0.00 C ATOM 314 NZ LYS A 18 -6.554 0.855 8.765 1.00 0.00 N ATOM 0 H LYS A 18 -3.370 -2.277 3.720 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.247 -2.036 3.808 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.850 -2.652 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.036 -1.103 5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.073 0.081 6.245 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.026 -1.384 6.108 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.823 -2.397 7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.744 -1.019 8.092 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.758 -0.858 8.474 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.606 -0.995 9.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.469 1.200 9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.691 1.094 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.374 1.305 8.310 1.00 0.00 H new ATOM 328 N ALA A 19 -4.420 0.503 2.982 1.00 0.00 N ATOM 329 CA ALA A 19 -4.408 1.903 2.579 1.00 0.00 C ATOM 330 C ALA A 19 -5.105 2.083 1.242 1.00 0.00 C ATOM 331 O ALA A 19 -5.536 3.179 0.897 1.00 0.00 O ATOM 332 CB ALA A 19 -2.984 2.430 2.508 1.00 0.00 C ATOM 0 H ALA A 19 -3.551 0.006 2.786 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.951 2.476 3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.998 3.477 2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.514 2.342 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.417 1.850 1.780 1.00 0.00 H new ATOM 338 N GLY A 20 -5.221 1.010 0.491 1.00 0.00 N ATOM 339 CA GLY A 20 -5.993 1.064 -0.725 1.00 0.00 C ATOM 340 C GLY A 20 -7.471 1.168 -0.430 1.00 0.00 C ATOM 341 O GLY A 20 -8.260 1.589 -1.279 1.00 0.00 O ATOM 0 H GLY A 20 -4.798 0.105 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.677 1.920 -1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.800 0.172 -1.321 1.00 0.00 H new ATOM 345 N LEU A 21 -7.839 0.777 0.779 1.00 0.00 N ATOM 346 CA LEU A 21 -9.222 0.848 1.225 1.00 0.00 C ATOM 347 C LEU A 21 -9.413 2.074 2.107 1.00 0.00 C ATOM 348 O LEU A 21 -10.329 2.871 1.910 1.00 0.00 O ATOM 349 CB LEU A 21 -9.597 -0.407 2.026 1.00 0.00 C ATOM 350 CG LEU A 21 -8.710 -1.639 1.806 1.00 0.00 C ATOM 351 CD1 LEU A 21 -9.123 -2.763 2.740 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.769 -2.115 0.362 1.00 0.00 C ATOM 0 H LEU A 21 -7.193 0.404 1.475 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.864 0.915 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.578 -0.155 3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.624 -0.676 1.781 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.682 -1.350 2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.484 -3.630 2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.021 -2.433 3.774 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.161 -3.034 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.129 -2.989 0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.796 -2.378 0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.424 -1.319 -0.298 1.00 0.00 H new ATOM 364 N ASN A 22 -8.519 2.208 3.079 1.00 0.00 N ATOM 365 CA ASN A 22 -8.606 3.246 4.098 1.00 0.00 C ATOM 366 C ASN A 22 -7.821 4.491 3.725 1.00 0.00 C ATOM 367 O ASN A 22 -8.262 5.607 3.989 1.00 0.00 O ATOM 368 CB ASN A 22 -8.065 2.715 5.424 1.00 0.00 C ATOM 369 CG ASN A 22 -9.093 1.949 6.236 1.00 0.00 C ATOM 370 OD1 ASN A 22 -9.023 1.912 7.465 1.00 0.00 O ATOM 371 ND2 ASN A 22 -10.054 1.332 5.564 1.00 0.00 N ATOM 0 H ASN A 22 -7.709 1.596 3.183 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.658 3.517 4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.213 2.065 5.225 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.696 3.551 6.017 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.768 0.804 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.079 1.385 4.546 1.00 0.00 H new ATOM 378 N GLY A 23 -6.668 4.305 3.101 1.00 0.00 N ATOM 379 CA GLY A 23 -5.757 5.419 2.901 1.00 0.00 C ATOM 380 C GLY A 23 -6.118 6.242 1.688 1.00 0.00 C ATOM 381 O GLY A 23 -5.695 7.391 1.562 1.00 0.00 O ATOM 0 H GLY A 23 -6.346 3.411 2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.765 6.056 3.785 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.741 5.040 2.791 1.00 0.00 H new ATOM 385 N ARG A 24 -6.933 5.644 0.819 1.00 0.00 N ATOM 386 CA ARG A 24 -7.373 6.239 -0.427 1.00 0.00 C ATOM 387 C ARG A 24 -6.220 6.560 -1.389 1.00 0.00 C ATOM 388 O ARG A 24 -6.086 5.926 -2.435 1.00 0.00 O ATOM 389 CB ARG A 24 -8.195 7.481 -0.139 1.00 0.00 C ATOM 390 CG ARG A 24 -9.426 7.217 0.709 1.00 0.00 C ATOM 391 CD ARG A 24 -10.194 8.496 1.000 1.00 0.00 C ATOM 392 NE ARG A 24 -11.455 8.225 1.690 1.00 0.00 N ATOM 393 CZ ARG A 24 -12.045 9.070 2.541 1.00 0.00 C ATOM 394 NH1 ARG A 24 -11.495 10.248 2.805 1.00 0.00 N ATOM 395 NH2 ARG A 24 -13.187 8.735 3.126 1.00 0.00 N ATOM 0 H ARG A 24 -7.311 4.709 0.973 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.989 5.497 -0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.566 8.212 0.368 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.505 7.928 -1.084 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.077 6.511 0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.128 6.750 1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.580 9.158 1.611 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.396 9.020 0.066 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.914 7.332 1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.617 10.513 2.358 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.950 10.889 3.455 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.616 7.831 2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.636 9.381 3.775 1.00 0.00 H new ATOM 409 N SER A 25 -5.398 7.530 -1.028 1.00 0.00 N ATOM 410 CA SER A 25 -4.333 8.013 -1.899 1.00 0.00 C ATOM 411 C SER A 25 -3.006 7.321 -1.591 1.00 0.00 C ATOM 412 O SER A 25 -2.887 6.577 -0.617 1.00 0.00 O ATOM 413 CB SER A 25 -4.157 9.519 -1.715 1.00 0.00 C ATOM 414 OG SER A 25 -5.399 10.203 -1.756 1.00 0.00 O ATOM 0 H SER A 25 -5.447 8.005 -0.127 1.00 0.00 H new ATOM 0 HA SER A 25 -4.616 7.787 -2.927 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.666 9.714 -0.762 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.503 9.907 -2.496 1.00 0.00 H new ATOM 0 HG SER A 25 -5.248 11.163 -1.633 1.00 0.00 H new ATOM 420 N GLN A 26 -2.002 7.599 -2.423 1.00 0.00 N ATOM 421 CA GLN A 26 -0.642 7.111 -2.202 1.00 0.00 C ATOM 422 C GLN A 26 0.083 8.055 -1.254 1.00 0.00 C ATOM 423 O GLN A 26 1.182 7.773 -0.779 1.00 0.00 O ATOM 424 CB GLN A 26 0.120 7.031 -3.525 1.00 0.00 C ATOM 425 CG GLN A 26 -0.642 6.303 -4.616 1.00 0.00 C ATOM 426 CD GLN A 26 0.077 6.327 -5.953 1.00 0.00 C ATOM 427 OE1 GLN A 26 1.305 6.402 -6.014 1.00 0.00 O ATOM 428 NE2 GLN A 26 -0.685 6.252 -7.035 1.00 0.00 N ATOM 0 H GLN A 26 -2.108 8.166 -3.264 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.691 6.113 -1.767 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.350 8.041 -3.865 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.071 6.526 -3.358 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.801 5.268 -4.313 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.626 6.757 -4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.699 6.191 -6.942 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.257 6.255 -7.961 1.00 0.00 H new ATOM 437 N GLU A 27 -0.561 9.187 -0.992 1.00 0.00 N ATOM 438 CA GLU A 27 -0.035 10.204 -0.089 1.00 0.00 C ATOM 439 C GLU A 27 -0.045 9.683 1.348 1.00 0.00 C ATOM 440 O GLU A 27 0.536 10.281 2.253 1.00 0.00 O ATOM 441 CB GLU A 27 -0.895 11.467 -0.199 1.00 0.00 C ATOM 442 CG GLU A 27 -0.179 12.744 0.197 1.00 0.00 C ATOM 443 CD GLU A 27 0.960 13.082 -0.743 1.00 0.00 C ATOM 444 OE1 GLU A 27 0.830 12.827 -1.961 1.00 0.00 O ATOM 445 OE2 GLU A 27 1.984 13.614 -0.278 1.00 0.00 O ATOM 0 H GLU A 27 -1.465 9.426 -1.401 1.00 0.00 H new ATOM 0 HA GLU A 27 0.993 10.441 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.247 11.565 -1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.777 11.348 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.892 13.568 0.210 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.208 12.641 1.211 1.00 0.00 H new ATOM 452 N ALA A 28 -0.697 8.543 1.535 1.00 0.00 N ATOM 453 CA ALA A 28 -0.830 7.930 2.846 1.00 0.00 C ATOM 454 C ALA A 28 0.370 7.045 3.174 1.00 0.00 C ATOM 455 O ALA A 28 0.308 6.217 4.085 1.00 0.00 O ATOM 456 CB ALA A 28 -2.117 7.121 2.903 1.00 0.00 C ATOM 0 H ALA A 28 -1.147 8.020 0.783 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.866 8.723 3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.215 6.662 3.887 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.968 7.778 2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.092 6.343 2.140 1.00 0.00 H new ATOM 462 N CYS A 29 1.462 7.229 2.438 1.00 0.00 N ATOM 463 CA CYS A 29 2.675 6.444 2.640 1.00 0.00 C ATOM 464 C CYS A 29 3.726 7.247 3.411 1.00 0.00 C ATOM 465 O CYS A 29 4.454 8.054 2.835 1.00 0.00 O ATOM 466 CB CYS A 29 3.252 5.996 1.291 1.00 0.00 C ATOM 467 SG CYS A 29 4.767 5.015 1.421 1.00 0.00 S ATOM 0 H CYS A 29 1.531 7.920 1.691 1.00 0.00 H new ATOM 0 HA CYS A 29 2.411 5.564 3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.499 5.412 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.455 6.878 0.684 1.00 0.00 H new ATOM 0 HG CYS A 29 5.784 5.736 1.051 1.00 0.00 H new ATOM 473 N PRO A 30 3.797 7.059 4.737 1.00 0.00 N ATOM 474 CA PRO A 30 4.797 7.717 5.578 1.00 0.00 C ATOM 475 C PRO A 30 6.095 6.917 5.710 1.00 0.00 C ATOM 476 O PRO A 30 7.051 7.376 6.332 1.00 0.00 O ATOM 477 CB PRO A 30 4.078 7.782 6.922 1.00 0.00 C ATOM 478 CG PRO A 30 3.270 6.527 6.964 1.00 0.00 C ATOM 479 CD PRO A 30 2.868 6.236 5.538 1.00 0.00 C ATOM 0 HA PRO A 30 5.114 8.678 5.173 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.785 7.829 7.750 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.445 8.666 6.993 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.851 5.704 7.380 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.392 6.650 7.598 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.967 5.176 5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.829 6.508 5.351 1.00 0.00 H new ATOM 487 N TYR A 31 6.129 5.733 5.109 1.00 0.00 N ATOM 488 CA TYR A 31 7.239 4.805 5.310 1.00 0.00 C ATOM 489 C TYR A 31 8.489 5.212 4.534 1.00 0.00 C ATOM 490 O TYR A 31 9.529 5.484 5.128 1.00 0.00 O ATOM 491 CB TYR A 31 6.819 3.386 4.932 1.00 0.00 C ATOM 492 CG TYR A 31 5.770 2.802 5.859 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.138 2.161 7.035 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.416 2.888 5.555 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.188 1.621 7.883 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.461 2.354 6.400 1.00 0.00 C ATOM 497 CZ TYR A 31 3.852 1.721 7.560 1.00 0.00 C ATOM 498 OH TYR A 31 2.904 1.184 8.401 1.00 0.00 O ATOM 0 H TYR A 31 5.403 5.392 4.479 1.00 0.00 H new ATOM 0 HA TYR A 31 7.495 4.837 6.369 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.432 3.389 3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.698 2.741 4.937 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.184 2.083 7.292 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.106 3.379 4.645 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.491 1.124 8.793 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.413 2.433 6.152 1.00 0.00 H new ATOM 0 HH TYR A 31 2.021 1.537 8.166 1.00 0.00 H new ATOM 508 N GLN A 32 8.391 5.241 3.213 1.00 0.00 N ATOM 509 CA GLN A 32 9.534 5.550 2.363 1.00 0.00 C ATOM 510 C GLN A 32 9.031 5.803 0.948 1.00 0.00 C ATOM 511 O GLN A 32 7.823 5.805 0.723 1.00 0.00 O ATOM 512 CB GLN A 32 10.541 4.386 2.395 1.00 0.00 C ATOM 513 CG GLN A 32 11.954 4.766 1.970 1.00 0.00 C ATOM 514 CD GLN A 32 13.010 3.890 2.620 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.465 4.169 3.728 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.436 2.848 1.930 1.00 0.00 N ATOM 0 H GLN A 32 7.528 5.053 2.703 1.00 0.00 H new ATOM 0 HA GLN A 32 10.046 6.442 2.725 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.575 3.979 3.405 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.180 3.591 1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.038 4.687 0.886 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.141 5.808 2.229 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.037 2.645 1.014 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.164 2.246 2.313 1.00 0.00 H new ATOM 525 N GLN A 33 9.928 6.034 0.001 1.00 0.00 N ATOM 526 CA GLN A 33 9.510 6.240 -1.368 1.00 0.00 C ATOM 527 C GLN A 33 9.733 5.012 -2.234 1.00 0.00 C ATOM 528 O GLN A 33 8.802 4.269 -2.505 1.00 0.00 O ATOM 529 CB GLN A 33 10.225 7.446 -1.960 1.00 0.00 C ATOM 530 CG GLN A 33 9.751 8.774 -1.393 1.00 0.00 C ATOM 531 CD GLN A 33 8.278 9.023 -1.653 1.00 0.00 C ATOM 532 OE1 GLN A 33 7.733 8.596 -2.671 1.00 0.00 O ATOM 533 NE2 GLN A 33 7.619 9.701 -0.729 1.00 0.00 N ATOM 0 H GLN A 33 10.935 6.082 0.156 1.00 0.00 H new ATOM 0 HA GLN A 33 8.436 6.428 -1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.296 7.346 -1.782 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.080 7.449 -3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.936 8.794 -0.319 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.336 9.582 -1.832 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.107 10.038 0.101 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.623 9.887 -0.846 1.00 0.00 H new ATOM 542 N VAL A 34 10.975 4.785 -2.623 1.00 0.00 N ATOM 543 CA VAL A 34 11.305 3.737 -3.582 1.00 0.00 C ATOM 544 C VAL A 34 10.919 2.358 -3.062 1.00 0.00 C ATOM 545 O VAL A 34 10.093 1.650 -3.654 1.00 0.00 O ATOM 546 CB VAL A 34 12.814 3.757 -3.903 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.202 2.572 -4.767 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.198 5.063 -4.578 1.00 0.00 C ATOM 0 H VAL A 34 11.780 5.315 -2.288 1.00 0.00 H new ATOM 0 HA VAL A 34 10.734 3.936 -4.489 1.00 0.00 H new ATOM 0 HB VAL A 34 13.361 3.681 -2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.271 2.610 -4.978 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.969 1.646 -4.241 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.645 2.607 -5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.266 5.059 -4.797 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.638 5.171 -5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.966 5.897 -3.915 1.00 0.00 H new ATOM 558 N ASP A 35 11.489 2.006 -1.926 1.00 0.00 N ATOM 559 CA ASP A 35 11.320 0.669 -1.375 1.00 0.00 C ATOM 560 C ASP A 35 9.884 0.488 -0.920 1.00 0.00 C ATOM 561 O ASP A 35 9.307 -0.596 -1.020 1.00 0.00 O ATOM 562 CB ASP A 35 12.276 0.449 -0.201 1.00 0.00 C ATOM 563 CG ASP A 35 13.722 0.693 -0.577 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.147 1.869 -0.553 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.436 -0.279 -0.894 1.00 0.00 O ATOM 0 H ASP A 35 12.074 2.625 -1.364 1.00 0.00 H new ATOM 0 HA ASP A 35 11.550 -0.065 -2.147 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.000 1.114 0.618 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.167 -0.571 0.166 1.00 0.00 H new ATOM 570 N ALA A 36 9.302 1.580 -0.453 1.00 0.00 N ATOM 571 CA ALA A 36 7.928 1.573 0.004 1.00 0.00 C ATOM 572 C ALA A 36 6.977 1.449 -1.173 1.00 0.00 C ATOM 573 O ALA A 36 5.888 0.937 -1.029 1.00 0.00 O ATOM 574 CB ALA A 36 7.626 2.822 0.801 1.00 0.00 C ATOM 0 H ALA A 36 9.765 2.486 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 36 7.786 0.709 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.589 2.798 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.286 2.869 1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.785 3.700 0.175 1.00 0.00 H new ATOM 580 N ARG A 37 7.379 1.914 -2.341 1.00 0.00 N ATOM 581 CA ARG A 37 6.549 1.727 -3.519 1.00 0.00 C ATOM 582 C ARG A 37 6.424 0.247 -3.838 1.00 0.00 C ATOM 583 O ARG A 37 5.319 -0.255 -4.041 1.00 0.00 O ATOM 584 CB ARG A 37 7.099 2.490 -4.726 1.00 0.00 C ATOM 585 CG ARG A 37 6.832 3.983 -4.655 1.00 0.00 C ATOM 586 CD ARG A 37 7.387 4.714 -5.858 1.00 0.00 C ATOM 587 NE ARG A 37 7.156 6.155 -5.767 1.00 0.00 N ATOM 588 CZ ARG A 37 7.846 7.060 -6.454 1.00 0.00 C ATOM 589 NH1 ARG A 37 8.785 6.673 -7.310 1.00 0.00 N ATOM 590 NH2 ARG A 37 7.584 8.350 -6.292 1.00 0.00 N ATOM 0 H ARG A 37 8.254 2.413 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 37 5.561 2.131 -3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.174 2.321 -4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.653 2.089 -5.636 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.758 4.157 -4.588 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.277 4.389 -3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.457 4.521 -5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.923 4.327 -6.765 1.00 0.00 H new ATOM 0 HE ARG A 37 6.423 6.485 -5.140 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.978 5.680 -7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.313 7.369 -7.836 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.855 8.645 -5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.111 9.047 -6.817 1.00 0.00 H new ATOM 604 N SER A 38 7.551 -0.459 -3.816 1.00 0.00 N ATOM 605 CA SER A 38 7.570 -1.876 -4.154 1.00 0.00 C ATOM 606 C SER A 38 6.759 -2.692 -3.151 1.00 0.00 C ATOM 607 O SER A 38 6.145 -3.699 -3.509 1.00 0.00 O ATOM 608 CB SER A 38 9.013 -2.382 -4.217 1.00 0.00 C ATOM 609 OG SER A 38 9.746 -1.683 -5.212 1.00 0.00 O ATOM 0 H SER A 38 8.461 -0.072 -3.568 1.00 0.00 H new ATOM 0 HA SER A 38 7.109 -2.000 -5.134 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.492 -2.252 -3.247 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.020 -3.450 -4.436 1.00 0.00 H new ATOM 0 HG SER A 38 10.666 -2.019 -5.237 1.00 0.00 H new ATOM 615 N TYR A 39 6.742 -2.243 -1.899 1.00 0.00 N ATOM 616 CA TYR A 39 5.994 -2.933 -0.861 1.00 0.00 C ATOM 617 C TYR A 39 4.596 -2.337 -0.670 1.00 0.00 C ATOM 618 O TYR A 39 3.585 -2.980 -0.959 1.00 0.00 O ATOM 619 CB TYR A 39 6.764 -2.918 0.466 1.00 0.00 C ATOM 620 CG TYR A 39 7.835 -3.982 0.564 1.00 0.00 C ATOM 621 CD1 TYR A 39 9.132 -3.743 0.132 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.542 -5.233 1.095 1.00 0.00 C ATOM 623 CE1 TYR A 39 10.108 -4.721 0.226 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.510 -6.214 1.192 1.00 0.00 C ATOM 625 CZ TYR A 39 9.791 -5.953 0.757 1.00 0.00 C ATOM 626 OH TYR A 39 10.758 -6.930 0.857 1.00 0.00 O ATOM 0 H TYR A 39 7.236 -1.408 -1.583 1.00 0.00 H new ATOM 0 HA TYR A 39 5.871 -3.966 -1.187 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.225 -1.939 0.596 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.058 -3.050 1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.384 -2.779 -0.284 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.539 -5.442 1.438 1.00 0.00 H new ATOM 0 HE1 TYR A 39 11.113 -4.519 -0.115 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.264 -7.180 1.607 1.00 0.00 H new ATOM 0 HH TYR A 39 10.368 -7.737 1.254 1.00 0.00 H new ATOM 636 N TRP A 40 4.563 -1.098 -0.202 1.00 0.00 N ATOM 637 CA TRP A 40 3.328 -0.401 0.142 1.00 0.00 C ATOM 638 C TRP A 40 2.460 -0.158 -1.091 1.00 0.00 C ATOM 639 O TRP A 40 1.272 -0.475 -1.089 1.00 0.00 O ATOM 640 CB TRP A 40 3.681 0.937 0.801 1.00 0.00 C ATOM 641 CG TRP A 40 2.531 1.688 1.395 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.089 1.612 2.684 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.698 2.655 0.740 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.031 2.467 2.869 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.771 3.116 1.693 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.639 3.174 -0.560 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.195 4.067 1.392 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.677 4.121 -0.857 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.228 4.559 0.118 1.00 0.00 C ATOM 0 H TRP A 40 5.403 -0.540 -0.048 1.00 0.00 H new ATOM 0 HA TRP A 40 2.757 -1.024 0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.415 0.753 1.585 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.161 1.573 0.057 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.510 0.973 3.446 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.521 2.597 3.743 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.333 2.840 -1.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.897 4.406 2.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.622 4.529 -1.855 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.968 5.301 -0.143 1.00 0.00 H new ATOM 660 N LEU A 41 3.058 0.379 -2.151 1.00 0.00 N ATOM 661 CA LEU A 41 2.283 0.809 -3.308 1.00 0.00 C ATOM 662 C LEU A 41 1.856 -0.409 -4.120 1.00 0.00 C ATOM 663 O LEU A 41 0.787 -0.415 -4.728 1.00 0.00 O ATOM 664 CB LEU A 41 3.103 1.789 -4.157 1.00 0.00 C ATOM 665 CG LEU A 41 2.323 2.935 -4.814 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.288 3.948 -5.397 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.392 2.426 -5.898 1.00 0.00 C ATOM 0 H LEU A 41 4.064 0.525 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 41 1.385 1.329 -2.974 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.880 2.221 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.607 1.224 -4.941 1.00 0.00 H new ATOM 0 HG LEU A 41 1.714 3.410 -4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.727 4.759 -5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.917 4.350 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.915 3.464 -6.146 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.856 3.265 -6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.973 1.919 -6.668 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.677 1.727 -5.465 1.00 0.00 H new ATOM 679 N GLY A 42 2.689 -1.443 -4.109 1.00 0.00 N ATOM 680 CA GLY A 42 2.324 -2.698 -4.740 1.00 0.00 C ATOM 681 C GLY A 42 1.069 -3.284 -4.122 1.00 0.00 C ATOM 682 O GLY A 42 0.148 -3.703 -4.830 1.00 0.00 O ATOM 0 H GLY A 42 3.612 -1.435 -3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.166 -2.538 -5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.145 -3.408 -4.643 1.00 0.00 H new ATOM 686 N GLY A 43 1.024 -3.295 -2.795 1.00 0.00 N ATOM 687 CA GLY A 43 -0.164 -3.748 -2.098 1.00 0.00 C ATOM 688 C GLY A 43 -1.314 -2.778 -2.263 1.00 0.00 C ATOM 689 O GLY A 43 -2.473 -3.182 -2.360 1.00 0.00 O ATOM 0 H GLY A 43 1.789 -2.998 -2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.457 -4.727 -2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.060 -3.870 -1.038 1.00 0.00 H new ATOM 693 N TRP A 44 -0.983 -1.494 -2.308 1.00 0.00 N ATOM 694 CA TRP A 44 -1.967 -0.441 -2.521 1.00 0.00 C ATOM 695 C TRP A 44 -2.689 -0.639 -3.854 1.00 0.00 C ATOM 696 O TRP A 44 -3.908 -0.506 -3.932 1.00 0.00 O ATOM 697 CB TRP A 44 -1.278 0.929 -2.489 1.00 0.00 C ATOM 698 CG TRP A 44 -2.213 2.093 -2.643 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.921 2.709 -1.653 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.526 2.794 -3.853 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.664 3.740 -2.175 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.435 3.814 -3.522 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.128 2.655 -5.185 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -3.951 4.689 -4.476 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.640 3.523 -6.128 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.542 4.530 -5.771 1.00 0.00 C ATOM 0 H TRP A 44 -0.028 -1.154 -2.198 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.707 -0.487 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.741 1.031 -1.546 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.534 0.967 -3.285 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.900 2.427 -0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.285 4.351 -1.645 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.431 1.881 -5.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.650 5.466 -4.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.339 3.423 -7.160 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.923 5.195 -6.532 1.00 0.00 H new ATOM 717 N ARG A 45 -1.933 -0.974 -4.896 1.00 0.00 N ATOM 718 CA ARG A 45 -2.507 -1.170 -6.225 1.00 0.00 C ATOM 719 C ARG A 45 -3.378 -2.423 -6.268 1.00 0.00 C ATOM 720 O ARG A 45 -4.371 -2.465 -6.994 1.00 0.00 O ATOM 721 CB ARG A 45 -1.417 -1.253 -7.297 1.00 0.00 C ATOM 722 CG ARG A 45 -0.587 0.014 -7.413 1.00 0.00 C ATOM 723 CD ARG A 45 0.399 -0.052 -8.569 1.00 0.00 C ATOM 724 NE ARG A 45 -0.260 0.136 -9.860 1.00 0.00 N ATOM 725 CZ ARG A 45 0.116 -0.467 -10.987 1.00 0.00 C ATOM 726 NH1 ARG A 45 1.139 -1.310 -10.988 1.00 0.00 N ATOM 727 NH2 ARG A 45 -0.538 -0.230 -12.116 1.00 0.00 N ATOM 0 H ARG A 45 -0.924 -1.115 -4.847 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.132 -0.303 -6.437 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.758 -2.091 -7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.881 -1.464 -8.261 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.249 0.869 -7.550 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.044 0.177 -6.482 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.164 0.713 -8.437 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.907 -1.016 -8.558 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.059 0.769 -9.901 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.644 -1.501 -10.122 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.421 -1.768 -11.854 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.329 0.414 -12.122 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.250 -0.692 -12.979 1.00 0.00 H new ATOM 741 N ASP A 46 -3.006 -3.442 -5.495 1.00 0.00 N ATOM 742 CA ASP A 46 -3.831 -4.645 -5.391 1.00 0.00 C ATOM 743 C ASP A 46 -5.122 -4.319 -4.653 1.00 0.00 C ATOM 744 O ASP A 46 -6.212 -4.725 -5.059 1.00 0.00 O ATOM 745 CB ASP A 46 -3.086 -5.768 -4.667 1.00 0.00 C ATOM 746 CG ASP A 46 -3.819 -7.095 -4.758 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.938 -7.638 -5.882 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.262 -7.612 -3.712 1.00 0.00 O ATOM 0 H ASP A 46 -2.151 -3.460 -4.939 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.062 -4.989 -6.399 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.089 -5.875 -5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.955 -5.498 -3.619 1.00 0.00 H new ATOM 753 N ALA A 47 -4.987 -3.557 -3.575 1.00 0.00 N ATOM 754 CA ALA A 47 -6.133 -3.084 -2.814 1.00 0.00 C ATOM 755 C ALA A 47 -7.037 -2.216 -3.686 1.00 0.00 C ATOM 756 O ALA A 47 -8.262 -2.309 -3.618 1.00 0.00 O ATOM 757 CB ALA A 47 -5.665 -2.302 -1.605 1.00 0.00 C ATOM 0 H ALA A 47 -4.086 -3.252 -3.207 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.707 -3.948 -2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.530 -1.952 -1.041 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.054 -2.944 -0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.074 -1.446 -1.932 1.00 0.00 H new