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= -0.78 K(o=-0.78,f=-5.3!) USER MOD Set 1.2: A 31 TYR OH : rot 130:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) 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+ -161:sc= -0.0319 (180deg=-0.257) USER MOD Single : A 22 ASN : amide:sc= -1.26 K(o=-1.3,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.66 K(o=-1.7,f=-0.062) USER MOD Single : A 29 CYS SG : rot 100:sc= 0.473 USER MOD Single : A 32 GLN : amide:sc= 0.118 K(o=0.12,f=-3.8!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 38 SER OG : rot 77:sc= 0.0886 USER MOD Single : A 39 TYR OH : rot -15:sc= 0.51 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.404 -4.840 5.836 1.00 0.00 N ATOM 106 CA ARG A 6 12.256 -5.331 5.092 1.00 0.00 C ATOM 107 C ARG A 6 11.039 -5.448 6.002 1.00 0.00 C ATOM 108 O ARG A 6 9.905 -5.446 5.535 1.00 0.00 O ATOM 109 CB ARG A 6 12.571 -6.680 4.443 1.00 0.00 C ATOM 110 CG ARG A 6 11.547 -7.102 3.401 1.00 0.00 C ATOM 111 CD ARG A 6 11.958 -8.378 2.688 1.00 0.00 C ATOM 112 NE ARG A 6 13.306 -8.292 2.136 1.00 0.00 N ATOM 113 CZ ARG A 6 13.590 -7.835 0.913 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.620 -7.414 0.104 1.00 0.00 N ATOM 115 NH2 ARG A 6 14.849 -7.808 0.498 1.00 0.00 N ATOM 0 HA ARG A 6 12.028 -4.615 4.302 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.554 -6.629 3.976 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.626 -7.444 5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.580 -7.250 3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.421 -6.302 2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.905 -9.214 3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.251 -8.587 1.885 1.00 0.00 H new ATOM 0 HE ARG A 6 14.082 -8.601 2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.649 -7.438 0.416 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.848 -7.067 -0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.595 -8.135 1.111 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.071 -7.460 -0.435 1.00 0.00 H new ATOM 129 N ASP A 7 11.287 -5.535 7.306 1.00 0.00 N ATOM 130 CA ASP A 7 10.214 -5.566 8.303 1.00 0.00 C ATOM 131 C ASP A 7 9.335 -4.342 8.157 1.00 0.00 C ATOM 132 O ASP A 7 8.110 -4.428 8.078 1.00 0.00 O ATOM 133 CB ASP A 7 10.807 -5.577 9.710 1.00 0.00 C ATOM 134 CG ASP A 7 9.755 -5.495 10.803 1.00 0.00 C ATOM 135 OD1 ASP A 7 9.152 -6.534 11.141 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.545 -4.391 11.344 1.00 0.00 O ATOM 0 H ASP A 7 12.226 -5.586 7.701 1.00 0.00 H new ATOM 0 HA ASP A 7 9.622 -6.467 8.145 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.391 -6.488 9.844 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.496 -4.739 9.814 1.00 0.00 H new ATOM 141 N ARG A 8 10.001 -3.205 8.097 1.00 0.00 N ATOM 142 CA ARG A 8 9.350 -1.918 8.005 1.00 0.00 C ATOM 143 C ARG A 8 8.506 -1.818 6.734 1.00 0.00 C ATOM 144 O ARG A 8 7.427 -1.226 6.734 1.00 0.00 O ATOM 145 CB ARG A 8 10.427 -0.835 8.016 1.00 0.00 C ATOM 146 CG ARG A 8 9.878 0.578 8.058 1.00 0.00 C ATOM 147 CD ARG A 8 9.218 0.872 9.399 1.00 0.00 C ATOM 148 NE ARG A 8 8.548 2.173 9.424 1.00 0.00 N ATOM 149 CZ ARG A 8 9.178 3.345 9.538 1.00 0.00 C ATOM 150 NH1 ARG A 8 10.506 3.388 9.595 1.00 0.00 N ATOM 151 NH2 ARG A 8 8.482 4.476 9.598 1.00 0.00 N ATOM 0 H ARG A 8 11.019 -3.151 8.111 1.00 0.00 H new ATOM 0 HA ARG A 8 8.677 -1.789 8.853 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.074 -0.989 8.880 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.049 -0.946 7.128 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.685 1.290 7.883 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.153 0.714 7.255 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.492 0.090 9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.972 0.841 10.185 1.00 0.00 H new ATOM 0 HE ARG A 8 7.531 2.185 9.349 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.047 2.524 9.552 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.984 4.285 9.682 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.463 4.451 9.557 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.967 5.369 9.685 1.00 0.00 H new ATOM 165 N LEU A 9 8.993 -2.423 5.667 1.00 0.00 N ATOM 166 CA LEU A 9 8.341 -2.330 4.374 1.00 0.00 C ATOM 167 C LEU A 9 7.292 -3.422 4.180 1.00 0.00 C ATOM 168 O LEU A 9 6.296 -3.209 3.500 1.00 0.00 O ATOM 169 CB LEU A 9 9.384 -2.375 3.268 1.00 0.00 C ATOM 170 CG LEU A 9 10.213 -1.100 3.142 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.484 -1.364 2.361 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.400 -0.007 2.470 1.00 0.00 C ATOM 0 H LEU A 9 9.843 -2.987 5.671 1.00 0.00 H new ATOM 0 HA LEU A 9 7.813 -1.377 4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.054 -3.215 3.449 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.884 -2.566 2.319 1.00 0.00 H new ATOM 0 HG LEU A 9 10.487 -0.768 4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.061 -0.442 2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.077 -2.120 2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.230 -1.719 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.004 0.897 2.387 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.100 -0.336 1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.512 0.204 3.065 1.00 0.00 H new ATOM 184 N GLU A 10 7.504 -4.582 4.782 1.00 0.00 N ATOM 185 CA GLU A 10 6.515 -5.651 4.720 1.00 0.00 C ATOM 186 C GLU A 10 5.292 -5.256 5.544 1.00 0.00 C ATOM 187 O GLU A 10 4.168 -5.685 5.278 1.00 0.00 O ATOM 188 CB GLU A 10 7.113 -6.964 5.225 1.00 0.00 C ATOM 189 CG GLU A 10 6.184 -8.160 5.080 1.00 0.00 C ATOM 190 CD GLU A 10 6.856 -9.462 5.453 1.00 0.00 C ATOM 191 OE1 GLU A 10 6.964 -9.758 6.657 1.00 0.00 O ATOM 192 OE2 GLU A 10 7.286 -10.195 4.539 1.00 0.00 O ATOM 0 H GLU A 10 8.344 -4.808 5.315 1.00 0.00 H new ATOM 0 HA GLU A 10 6.210 -5.802 3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.036 -7.165 4.681 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.381 -6.850 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.307 -8.014 5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.830 -8.219 4.051 1.00 0.00 H new ATOM 199 N ARG A 11 5.526 -4.411 6.534 1.00 0.00 N ATOM 200 CA ARG A 11 4.456 -3.847 7.335 1.00 0.00 C ATOM 201 C ARG A 11 3.819 -2.708 6.559 1.00 0.00 C ATOM 202 O ARG A 11 2.608 -2.511 6.605 1.00 0.00 O ATOM 203 CB ARG A 11 4.996 -3.350 8.676 1.00 0.00 C ATOM 204 CG ARG A 11 3.942 -2.726 9.582 1.00 0.00 C ATOM 205 CD ARG A 11 4.525 -2.370 10.939 1.00 0.00 C ATOM 206 NE ARG A 11 4.914 -3.562 11.690 1.00 0.00 N ATOM 207 CZ ARG A 11 6.174 -3.953 11.879 1.00 0.00 C ATOM 208 NH1 ARG A 11 7.176 -3.243 11.375 1.00 0.00 N ATOM 209 NH2 ARG A 11 6.427 -5.055 12.575 1.00 0.00 N ATOM 0 H ARG A 11 6.459 -4.099 6.803 1.00 0.00 H new ATOM 0 HA ARG A 11 3.708 -4.612 7.542 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.460 -4.185 9.200 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.779 -2.615 8.490 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.538 -1.830 9.111 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.112 -3.421 9.711 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.394 -1.725 10.804 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.792 -1.802 11.512 1.00 0.00 H new ATOM 0 HE ARG A 11 4.172 -4.132 12.096 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.983 -2.396 10.841 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.139 -3.545 11.521 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.658 -5.600 12.964 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.391 -5.356 12.721 1.00 0.00 H new ATOM 223 N ALA A 12 4.655 -1.978 5.825 1.00 0.00 N ATOM 224 CA ALA A 12 4.189 -0.936 4.923 1.00 0.00 C ATOM 225 C ALA A 12 3.301 -1.531 3.841 1.00 0.00 C ATOM 226 O ALA A 12 2.403 -0.872 3.336 1.00 0.00 O ATOM 227 CB ALA A 12 5.363 -0.207 4.287 1.00 0.00 C ATOM 0 H ALA A 12 5.668 -2.093 5.840 1.00 0.00 H new ATOM 0 HA ALA A 12 3.609 -0.219 5.504 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.990 0.567 3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.973 0.250 5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.968 -0.916 3.722 1.00 0.00 H new ATOM 233 N GLN A 13 3.557 -2.783 3.494 1.00 0.00 N ATOM 234 CA GLN A 13 2.766 -3.458 2.477 1.00 0.00 C ATOM 235 C GLN A 13 1.351 -3.712 2.985 1.00 0.00 C ATOM 236 O GLN A 13 0.372 -3.443 2.287 1.00 0.00 O ATOM 237 CB GLN A 13 3.434 -4.764 2.052 1.00 0.00 C ATOM 238 CG GLN A 13 2.685 -5.496 0.953 1.00 0.00 C ATOM 239 CD GLN A 13 3.537 -6.542 0.264 1.00 0.00 C ATOM 240 OE1 GLN A 13 3.575 -7.702 0.672 1.00 0.00 O ATOM 241 NE2 GLN A 13 4.227 -6.136 -0.793 1.00 0.00 N ATOM 0 H GLN A 13 4.302 -3.350 3.899 1.00 0.00 H new ATOM 0 HA GLN A 13 2.704 -2.811 1.602 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.447 -4.551 1.711 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.521 -5.418 2.920 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.802 -5.974 1.377 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.334 -4.775 0.215 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.167 -5.165 -1.099 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.817 -6.795 -1.301 1.00 0.00 H new ATOM 250 N SER A 14 1.249 -4.209 4.210 1.00 0.00 N ATOM 251 CA SER A 14 -0.049 -4.417 4.837 1.00 0.00 C ATOM 252 C SER A 14 -0.691 -3.062 5.141 1.00 0.00 C ATOM 253 O SER A 14 -1.906 -2.886 5.011 1.00 0.00 O ATOM 254 CB SER A 14 0.112 -5.245 6.117 1.00 0.00 C ATOM 255 OG SER A 14 -1.143 -5.642 6.639 1.00 0.00 O ATOM 0 H SER A 14 2.046 -4.475 4.788 1.00 0.00 H new ATOM 0 HA SER A 14 -0.699 -4.968 4.157 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.716 -6.128 5.907 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.650 -4.661 6.864 1.00 0.00 H new ATOM 0 HG SER A 14 -1.006 -6.169 7.454 1.00 0.00 H new ATOM 261 N GLN A 15 0.145 -2.103 5.535 1.00 0.00 N ATOM 262 CA GLN A 15 -0.295 -0.736 5.778 1.00 0.00 C ATOM 263 C GLN A 15 -0.887 -0.126 4.513 1.00 0.00 C ATOM 264 O GLN A 15 -1.925 0.529 4.565 1.00 0.00 O ATOM 265 CB GLN A 15 0.882 0.114 6.275 1.00 0.00 C ATOM 266 CG GLN A 15 0.551 1.587 6.486 1.00 0.00 C ATOM 267 CD GLN A 15 -0.380 1.832 7.661 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.228 0.999 7.994 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.222 2.976 8.301 1.00 0.00 N ATOM 0 H GLN A 15 1.141 -2.253 5.693 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.070 -0.754 6.544 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.244 -0.303 7.215 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.699 0.037 5.557 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.476 2.141 6.643 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.093 1.983 5.580 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.491 3.638 7.994 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.813 3.198 9.102 1.00 0.00 H new ATOM 278 N GLY A 16 -0.221 -0.350 3.387 1.00 0.00 N ATOM 279 CA GLY A 16 -0.691 0.169 2.116 1.00 0.00 C ATOM 280 C GLY A 16 -2.008 -0.446 1.695 1.00 0.00 C ATOM 281 O GLY A 16 -2.862 0.231 1.127 1.00 0.00 O ATOM 0 H GLY A 16 0.644 -0.887 3.332 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.804 1.251 2.188 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.059 -0.023 1.348 1.00 0.00 H new ATOM 285 N TYR A 17 -2.174 -1.732 1.983 1.00 0.00 N ATOM 286 CA TYR A 17 -3.422 -2.424 1.697 1.00 0.00 C ATOM 287 C TYR A 17 -4.571 -1.719 2.405 1.00 0.00 C ATOM 288 O TYR A 17 -5.573 -1.358 1.787 1.00 0.00 O ATOM 289 CB TYR A 17 -3.336 -3.884 2.153 1.00 0.00 C ATOM 290 CG TYR A 17 -4.487 -4.748 1.680 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.690 -4.789 2.377 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.364 -5.533 0.539 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.736 -5.585 1.951 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.404 -6.333 0.109 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.586 -6.357 0.817 1.00 0.00 C ATOM 296 OH TYR A 17 -7.618 -7.160 0.392 1.00 0.00 O ATOM 0 H TYR A 17 -1.458 -2.316 2.415 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.600 -2.408 0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.401 -4.312 1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.298 -3.912 3.242 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.809 -4.188 3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.440 -5.517 -0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.665 -5.603 2.502 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.292 -6.938 -0.779 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.349 -7.636 -0.421 1.00 0.00 H new ATOM 306 N LYS A 18 -4.400 -1.496 3.703 1.00 0.00 N ATOM 307 CA LYS A 18 -5.406 -0.811 4.501 1.00 0.00 C ATOM 308 C LYS A 18 -5.459 0.663 4.130 1.00 0.00 C ATOM 309 O LYS A 18 -6.493 1.306 4.278 1.00 0.00 O ATOM 310 CB LYS A 18 -5.104 -0.969 5.990 1.00 0.00 C ATOM 311 CG LYS A 18 -6.244 -0.552 6.904 1.00 0.00 C ATOM 312 CD LYS A 18 -7.507 -1.347 6.612 1.00 0.00 C ATOM 313 CE LYS A 18 -8.497 -1.266 7.764 1.00 0.00 C ATOM 314 NZ LYS A 18 -8.019 -2.017 8.957 1.00 0.00 N ATOM 0 H LYS A 18 -3.571 -1.781 4.225 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.377 -1.260 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.855 -2.011 6.190 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.222 -0.378 6.235 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.952 -0.699 7.944 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.444 0.512 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.974 -0.969 5.703 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.247 -2.389 6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.658 -0.222 8.032 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.460 -1.665 7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.822 -2.215 9.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.588 -2.913 8.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.312 -1.448 9.465 1.00 0.00 H new ATOM 328 N ALA A 19 -4.346 1.188 3.627 1.00 0.00 N ATOM 329 CA ALA A 19 -4.284 2.575 3.186 1.00 0.00 C ATOM 330 C ALA A 19 -5.152 2.778 1.953 1.00 0.00 C ATOM 331 O ALA A 19 -5.524 3.897 1.616 1.00 0.00 O ATOM 332 CB ALA A 19 -2.851 2.997 2.908 1.00 0.00 C ATOM 0 H ALA A 19 -3.474 0.672 3.515 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.668 3.204 3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.835 4.037 2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.258 2.894 3.817 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.430 2.364 2.127 1.00 0.00 H new ATOM 338 N GLY A 20 -5.477 1.689 1.287 1.00 0.00 N ATOM 339 CA GLY A 20 -6.429 1.750 0.211 1.00 0.00 C ATOM 340 C GLY A 20 -7.816 2.080 0.716 1.00 0.00 C ATOM 341 O GLY A 20 -8.590 2.765 0.044 1.00 0.00 O ATOM 0 H GLY A 20 -5.097 0.761 1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.115 2.503 -0.512 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.449 0.794 -0.313 1.00 0.00 H new ATOM 345 N LEU A 21 -8.127 1.601 1.911 1.00 0.00 N ATOM 346 CA LEU A 21 -9.419 1.859 2.526 1.00 0.00 C ATOM 347 C LEU A 21 -9.347 3.117 3.384 1.00 0.00 C ATOM 348 O LEU A 21 -10.221 3.977 3.330 1.00 0.00 O ATOM 349 CB LEU A 21 -9.872 0.678 3.410 1.00 0.00 C ATOM 350 CG LEU A 21 -9.894 -0.718 2.761 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.418 -0.662 1.340 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.522 -1.364 2.801 1.00 0.00 C ATOM 0 H LEU A 21 -7.499 1.029 2.476 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.143 1.992 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.216 0.636 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.875 0.896 3.777 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.577 -1.335 3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.420 -1.665 0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.434 -0.267 1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.778 -0.014 0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.570 -2.348 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.810 -0.741 2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.199 -1.468 3.837 1.00 0.00 H new ATOM 364 N ASN A 22 -8.282 3.209 4.171 1.00 0.00 N ATOM 365 CA ASN A 22 -8.139 4.253 5.178 1.00 0.00 C ATOM 366 C ASN A 22 -7.284 5.422 4.700 1.00 0.00 C ATOM 367 O ASN A 22 -7.611 6.581 4.964 1.00 0.00 O ATOM 368 CB ASN A 22 -7.506 3.669 6.442 1.00 0.00 C ATOM 369 CG ASN A 22 -8.504 2.983 7.360 1.00 0.00 C ATOM 370 OD1 ASN A 22 -8.325 2.960 8.579 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.547 2.410 6.787 1.00 0.00 N ATOM 0 H ASN A 22 -7.494 2.563 4.129 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.141 4.632 5.381 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.736 2.952 6.155 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.009 4.468 6.992 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.240 1.926 7.357 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.659 2.451 5.774 1.00 0.00 H new ATOM 378 N GLY A 23 -6.206 5.124 3.984 1.00 0.00 N ATOM 379 CA GLY A 23 -5.206 6.141 3.686 1.00 0.00 C ATOM 380 C GLY A 23 -5.585 7.000 2.500 1.00 0.00 C ATOM 381 O GLY A 23 -4.975 8.041 2.261 1.00 0.00 O ATOM 0 H GLY A 23 -6.004 4.199 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.068 6.777 4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.249 5.658 3.489 1.00 0.00 H new ATOM 385 N ARG A 24 -6.600 6.552 1.769 1.00 0.00 N ATOM 386 CA ARG A 24 -7.109 7.253 0.591 1.00 0.00 C ATOM 387 C ARG A 24 -6.108 7.232 -0.572 1.00 0.00 C ATOM 388 O ARG A 24 -6.266 6.460 -1.518 1.00 0.00 O ATOM 389 CB ARG A 24 -7.484 8.695 0.942 1.00 0.00 C ATOM 390 CG ARG A 24 -8.106 9.459 -0.214 1.00 0.00 C ATOM 391 CD ARG A 24 -8.181 10.952 0.058 1.00 0.00 C ATOM 392 NE ARG A 24 -8.821 11.251 1.337 1.00 0.00 N ATOM 393 CZ ARG A 24 -10.010 11.833 1.460 1.00 0.00 C ATOM 394 NH1 ARG A 24 -10.726 12.125 0.384 1.00 0.00 N ATOM 395 NH2 ARG A 24 -10.482 12.112 2.666 1.00 0.00 N ATOM 0 H ARG A 24 -7.098 5.686 1.977 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.003 6.722 0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.182 8.687 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.591 9.223 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.522 9.285 -1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.109 9.075 -0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.175 11.371 0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.735 11.438 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.324 10.997 2.190 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.366 11.903 -0.544 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.638 12.571 0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.934 11.880 3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.394 12.558 2.766 1.00 0.00 H new ATOM 409 N SER A 25 -5.074 8.059 -0.483 1.00 0.00 N ATOM 410 CA SER A 25 -4.156 8.279 -1.597 1.00 0.00 C ATOM 411 C SER A 25 -2.757 7.740 -1.298 1.00 0.00 C ATOM 412 O SER A 25 -2.478 7.278 -0.191 1.00 0.00 O ATOM 413 CB SER A 25 -4.068 9.777 -1.892 1.00 0.00 C ATOM 414 OG SER A 25 -5.361 10.346 -2.020 1.00 0.00 O ATOM 0 H SER A 25 -4.848 8.593 0.356 1.00 0.00 H new ATOM 0 HA SER A 25 -4.545 7.741 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.524 10.278 -1.091 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.503 9.938 -2.810 1.00 0.00 H new ATOM 0 HG SER A 25 -5.280 11.305 -2.207 1.00 0.00 H new ATOM 420 N GLN A 26 -1.874 7.830 -2.295 1.00 0.00 N ATOM 421 CA GLN A 26 -0.485 7.403 -2.144 1.00 0.00 C ATOM 422 C GLN A 26 0.294 8.437 -1.350 1.00 0.00 C ATOM 423 O GLN A 26 1.353 8.151 -0.793 1.00 0.00 O ATOM 424 CB GLN A 26 0.182 7.248 -3.506 1.00 0.00 C ATOM 425 CG GLN A 26 -0.627 6.448 -4.512 1.00 0.00 C ATOM 426 CD GLN A 26 0.045 6.384 -5.873 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.618 6.287 -6.902 1.00 0.00 O ATOM 428 NE2 GLN A 26 1.371 6.459 -5.889 1.00 0.00 N ATOM 0 H GLN A 26 -2.100 8.197 -3.219 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.485 6.445 -1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.374 8.239 -3.918 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.150 6.766 -3.370 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.774 5.436 -4.134 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.615 6.895 -4.618 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.888 6.539 -5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.872 6.437 -6.777 1.00 0.00 H new ATOM 437 N GLU A 27 -0.244 9.648 -1.330 1.00 0.00 N ATOM 438 CA GLU A 27 0.353 10.761 -0.606 1.00 0.00 C ATOM 439 C GLU A 27 0.447 10.424 0.881 1.00 0.00 C ATOM 440 O GLU A 27 1.288 10.952 1.603 1.00 0.00 O ATOM 441 CB GLU A 27 -0.511 12.008 -0.835 1.00 0.00 C ATOM 442 CG GLU A 27 0.213 13.338 -0.686 1.00 0.00 C ATOM 443 CD GLU A 27 0.561 13.691 0.749 1.00 0.00 C ATOM 444 OE1 GLU A 27 -0.372 13.848 1.570 1.00 0.00 O ATOM 445 OE2 GLU A 27 1.767 13.820 1.062 1.00 0.00 O ATOM 0 H GLU A 27 -1.108 9.887 -1.816 1.00 0.00 H new ATOM 0 HA GLU A 27 1.363 10.952 -0.968 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.937 11.955 -1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.344 11.986 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.129 13.310 -1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.410 14.129 -1.104 1.00 0.00 H new ATOM 452 N ALA A 28 -0.392 9.492 1.313 1.00 0.00 N ATOM 453 CA ALA A 28 -0.476 9.116 2.718 1.00 0.00 C ATOM 454 C ALA A 28 0.578 8.074 3.087 1.00 0.00 C ATOM 455 O ALA A 28 0.377 7.279 4.009 1.00 0.00 O ATOM 456 CB ALA A 28 -1.867 8.589 3.022 1.00 0.00 C ATOM 0 H ALA A 28 -1.029 8.978 0.704 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.282 10.004 3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.928 8.308 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.604 9.364 2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.069 7.716 2.401 1.00 0.00 H new ATOM 462 N CYS A 29 1.699 8.090 2.379 1.00 0.00 N ATOM 463 CA CYS A 29 2.783 7.151 2.635 1.00 0.00 C ATOM 464 C CYS A 29 3.965 7.856 3.301 1.00 0.00 C ATOM 465 O CYS A 29 4.816 8.436 2.624 1.00 0.00 O ATOM 466 CB CYS A 29 3.236 6.493 1.329 1.00 0.00 C ATOM 467 SG CYS A 29 4.569 5.287 1.527 1.00 0.00 S ATOM 0 H CYS A 29 1.882 8.746 1.620 1.00 0.00 H new ATOM 0 HA CYS A 29 2.413 6.381 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.380 5.999 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.564 7.270 0.639 1.00 0.00 H new ATOM 0 HG CYS A 29 4.071 4.086 1.527 1.00 0.00 H new ATOM 473 N PRO A 30 4.014 7.843 4.641 1.00 0.00 N ATOM 474 CA PRO A 30 5.104 8.440 5.407 1.00 0.00 C ATOM 475 C PRO A 30 6.216 7.436 5.727 1.00 0.00 C ATOM 476 O PRO A 30 6.547 7.212 6.892 1.00 0.00 O ATOM 477 CB PRO A 30 4.386 8.864 6.682 1.00 0.00 C ATOM 478 CG PRO A 30 3.343 7.812 6.892 1.00 0.00 C ATOM 479 CD PRO A 30 2.983 7.274 5.526 1.00 0.00 C ATOM 0 HA PRO A 30 5.608 9.245 4.873 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.073 8.915 7.526 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.938 9.852 6.575 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.721 7.016 7.534 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.466 8.230 7.386 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.998 6.184 5.509 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.982 7.584 5.225 1.00 0.00 H new ATOM 487 N TYR A 31 6.800 6.836 4.697 1.00 0.00 N ATOM 488 CA TYR A 31 7.816 5.810 4.907 1.00 0.00 C ATOM 489 C TYR A 31 9.053 6.047 4.045 1.00 0.00 C ATOM 490 O TYR A 31 10.107 6.429 4.549 1.00 0.00 O ATOM 491 CB TYR A 31 7.240 4.416 4.628 1.00 0.00 C ATOM 492 CG TYR A 31 6.171 4.000 5.610 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.513 3.578 6.886 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.826 4.036 5.268 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.546 3.208 7.797 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.852 3.663 6.172 1.00 0.00 C ATOM 497 CZ TYR A 31 4.216 3.250 7.435 1.00 0.00 C ATOM 498 OH TYR A 31 3.249 2.890 8.348 1.00 0.00 O ATOM 0 H TYR A 31 6.592 7.038 3.719 1.00 0.00 H new ATOM 0 HA TYR A 31 8.122 5.869 5.951 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.824 4.398 3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.049 3.686 4.652 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.554 3.538 7.171 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.537 4.361 4.279 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.829 2.887 8.789 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.810 3.695 5.891 1.00 0.00 H new ATOM 0 HH TYR A 31 2.559 3.585 8.385 1.00 0.00 H new ATOM 508 N GLN A 32 8.914 5.826 2.748 1.00 0.00 N ATOM 509 CA GLN A 32 10.039 5.889 1.823 1.00 0.00 C ATOM 510 C GLN A 32 9.505 6.183 0.421 1.00 0.00 C ATOM 511 O GLN A 32 8.295 6.330 0.247 1.00 0.00 O ATOM 512 CB GLN A 32 10.806 4.548 1.875 1.00 0.00 C ATOM 513 CG GLN A 32 12.084 4.503 1.049 1.00 0.00 C ATOM 514 CD GLN A 32 13.058 5.603 1.411 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.007 6.696 0.852 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.950 5.318 2.343 1.00 0.00 N ATOM 0 H GLN A 32 8.023 5.599 2.306 1.00 0.00 H new ATOM 0 HA GLN A 32 10.731 6.685 2.099 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.055 4.330 2.913 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.142 3.754 1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.567 3.536 1.189 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.830 4.582 -0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.954 4.396 2.780 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.634 6.020 2.626 1.00 0.00 H new ATOM 525 N GLN A 33 10.383 6.295 -0.565 1.00 0.00 N ATOM 526 CA GLN A 33 9.945 6.497 -1.934 1.00 0.00 C ATOM 527 C GLN A 33 9.970 5.200 -2.739 1.00 0.00 C ATOM 528 O GLN A 33 8.934 4.575 -2.942 1.00 0.00 O ATOM 529 CB GLN A 33 10.821 7.538 -2.610 1.00 0.00 C ATOM 530 CG GLN A 33 10.659 8.947 -2.056 1.00 0.00 C ATOM 531 CD GLN A 33 11.579 9.950 -2.729 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.673 9.605 -3.173 1.00 0.00 O ATOM 533 NE2 GLN A 33 11.143 11.197 -2.814 1.00 0.00 N ATOM 0 H GLN A 33 11.395 6.250 -0.442 1.00 0.00 H new ATOM 0 HA GLN A 33 8.913 6.847 -1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.864 7.238 -2.510 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.594 7.551 -3.676 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.625 9.266 -2.183 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.860 8.937 -0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.230 11.445 -2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.720 11.910 -3.260 1.00 0.00 H new ATOM 542 N VAL A 34 11.160 4.780 -3.159 1.00 0.00 N ATOM 543 CA VAL A 34 11.299 3.627 -4.051 1.00 0.00 C ATOM 544 C VAL A 34 10.925 2.334 -3.339 1.00 0.00 C ATOM 545 O VAL A 34 10.118 1.541 -3.834 1.00 0.00 O ATOM 546 CB VAL A 34 12.740 3.505 -4.593 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.852 2.354 -5.585 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.186 4.811 -5.233 1.00 0.00 C ATOM 0 H VAL A 34 12.043 5.219 -2.898 1.00 0.00 H new ATOM 0 HA VAL A 34 10.617 3.789 -4.886 1.00 0.00 H new ATOM 0 HB VAL A 34 13.401 3.293 -3.752 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.876 2.289 -5.952 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.584 1.420 -5.091 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.177 2.528 -6.422 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.204 4.703 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.519 5.058 -6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.155 5.609 -4.491 1.00 0.00 H new ATOM 558 N ASP A 35 11.504 2.140 -2.164 1.00 0.00 N ATOM 559 CA ASP A 35 11.282 0.927 -1.388 1.00 0.00 C ATOM 560 C ASP A 35 9.824 0.841 -0.978 1.00 0.00 C ATOM 561 O ASP A 35 9.198 -0.218 -1.036 1.00 0.00 O ATOM 562 CB ASP A 35 12.166 0.919 -0.137 1.00 0.00 C ATOM 563 CG ASP A 35 13.632 1.108 -0.456 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.059 2.270 -0.605 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.360 0.099 -0.567 1.00 0.00 O ATOM 0 H ASP A 35 12.135 2.810 -1.724 1.00 0.00 H new ATOM 0 HA ASP A 35 11.540 0.067 -2.006 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.840 1.711 0.538 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.032 -0.025 0.391 1.00 0.00 H new ATOM 570 N ALA A 36 9.286 1.986 -0.593 1.00 0.00 N ATOM 571 CA ALA A 36 7.912 2.080 -0.152 1.00 0.00 C ATOM 572 C ALA A 36 6.954 1.889 -1.315 1.00 0.00 C ATOM 573 O ALA A 36 5.885 1.323 -1.151 1.00 0.00 O ATOM 574 CB ALA A 36 7.681 3.416 0.519 1.00 0.00 C ATOM 0 H ALA A 36 9.791 2.872 -0.579 1.00 0.00 H new ATOM 0 HA ALA A 36 7.721 1.285 0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.645 3.483 0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.343 3.510 1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.889 4.219 -0.188 1.00 0.00 H new ATOM 580 N ARG A 37 7.343 2.356 -2.491 1.00 0.00 N ATOM 581 CA ARG A 37 6.535 2.171 -3.685 1.00 0.00 C ATOM 582 C ARG A 37 6.273 0.685 -3.902 1.00 0.00 C ATOM 583 O ARG A 37 5.127 0.255 -4.023 1.00 0.00 O ATOM 584 CB ARG A 37 7.252 2.776 -4.901 1.00 0.00 C ATOM 585 CG ARG A 37 6.415 2.823 -6.168 1.00 0.00 C ATOM 586 CD ARG A 37 7.115 3.632 -7.246 1.00 0.00 C ATOM 587 NE ARG A 37 6.267 3.867 -8.413 1.00 0.00 N ATOM 588 CZ ARG A 37 6.024 5.078 -8.913 1.00 0.00 C ATOM 589 NH1 ARG A 37 6.392 6.161 -8.237 1.00 0.00 N ATOM 590 NH2 ARG A 37 5.365 5.207 -10.059 1.00 0.00 N ATOM 0 H ARG A 37 8.213 2.866 -2.644 1.00 0.00 H new ATOM 0 HA ARG A 37 5.580 2.680 -3.559 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.569 3.789 -4.653 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.155 2.198 -5.099 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.233 1.810 -6.527 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.442 3.263 -5.950 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.428 4.590 -6.830 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.019 3.109 -7.558 1.00 0.00 H new ATOM 0 HE ARG A 37 5.839 3.061 -8.869 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.860 6.065 -7.336 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.206 7.088 -8.619 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.044 4.378 -10.559 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.180 6.135 -10.439 1.00 0.00 H new ATOM 604 N SER A 38 7.338 -0.102 -3.849 1.00 0.00 N ATOM 605 CA SER A 38 7.269 -1.517 -4.168 1.00 0.00 C ATOM 606 C SER A 38 6.440 -2.271 -3.136 1.00 0.00 C ATOM 607 O SER A 38 5.661 -3.161 -3.482 1.00 0.00 O ATOM 608 CB SER A 38 8.683 -2.094 -4.243 1.00 0.00 C ATOM 609 OG SER A 38 9.497 -1.330 -5.123 1.00 0.00 O ATOM 0 H SER A 38 8.268 0.222 -3.585 1.00 0.00 H new ATOM 0 HA SER A 38 6.781 -1.633 -5.135 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.128 -2.106 -3.248 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.640 -3.128 -4.586 1.00 0.00 H new ATOM 0 HG SER A 38 9.772 -0.502 -4.678 1.00 0.00 H new ATOM 615 N TYR A 39 6.586 -1.901 -1.870 1.00 0.00 N ATOM 616 CA TYR A 39 5.890 -2.602 -0.806 1.00 0.00 C ATOM 617 C TYR A 39 4.557 -1.951 -0.444 1.00 0.00 C ATOM 618 O TYR A 39 3.506 -2.589 -0.535 1.00 0.00 O ATOM 619 CB TYR A 39 6.780 -2.736 0.427 1.00 0.00 C ATOM 620 CG TYR A 39 7.615 -3.997 0.414 1.00 0.00 C ATOM 621 CD1 TYR A 39 7.093 -5.193 0.887 1.00 0.00 C ATOM 622 CD2 TYR A 39 8.916 -3.998 -0.077 1.00 0.00 C ATOM 623 CE1 TYR A 39 7.836 -6.355 0.873 1.00 0.00 C ATOM 624 CE2 TYR A 39 9.669 -5.158 -0.096 1.00 0.00 C ATOM 625 CZ TYR A 39 9.125 -6.334 0.382 1.00 0.00 C ATOM 626 OH TYR A 39 9.866 -7.495 0.363 1.00 0.00 O ATOM 0 H TYR A 39 7.174 -1.128 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 39 5.660 -3.598 -1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.439 -1.870 0.489 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.157 -2.728 1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 39 6.085 -5.214 1.274 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.345 -3.079 -0.449 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.411 -7.276 1.244 1.00 0.00 H new ATOM 0 HE2 TYR A 39 10.677 -5.144 -0.483 1.00 0.00 H new ATOM 0 HH TYR A 39 9.439 -8.165 0.937 1.00 0.00 H new ATOM 636 N TRP A 40 4.599 -0.683 -0.060 1.00 0.00 N ATOM 637 CA TRP A 40 3.414 0.030 0.405 1.00 0.00 C ATOM 638 C TRP A 40 2.378 0.146 -0.715 1.00 0.00 C ATOM 639 O TRP A 40 1.186 -0.090 -0.493 1.00 0.00 O ATOM 640 CB TRP A 40 3.808 1.422 0.922 1.00 0.00 C ATOM 641 CG TRP A 40 2.695 2.182 1.584 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.355 2.150 2.908 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.789 3.103 0.961 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.296 2.989 3.143 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.929 3.583 1.965 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.616 3.566 -0.348 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.080 4.506 1.704 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.614 4.480 -0.606 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.224 4.940 0.416 1.00 0.00 C ATOM 0 H TRP A 40 5.450 -0.121 -0.061 1.00 0.00 H new ATOM 0 HA TRP A 40 2.966 -0.535 1.223 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.628 1.313 1.632 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.186 2.012 0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.849 1.551 3.659 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.853 3.145 4.049 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.256 3.214 -1.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.726 4.866 2.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.475 4.846 -1.613 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.001 5.653 0.182 1.00 0.00 H new ATOM 660 N LEU A 41 2.826 0.477 -1.925 1.00 0.00 N ATOM 661 CA LEU A 41 1.902 0.638 -3.040 1.00 0.00 C ATOM 662 C LEU A 41 1.492 -0.705 -3.599 1.00 0.00 C ATOM 663 O LEU A 41 0.482 -0.819 -4.291 1.00 0.00 O ATOM 664 CB LEU A 41 2.506 1.510 -4.135 1.00 0.00 C ATOM 665 CG LEU A 41 2.320 3.001 -3.919 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.079 3.792 -4.968 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.841 3.340 -3.952 1.00 0.00 C ATOM 0 H LEU A 41 3.807 0.636 -2.154 1.00 0.00 H new ATOM 0 HA LEU A 41 1.011 1.139 -2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.572 1.295 -4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.060 1.235 -5.090 1.00 0.00 H new ATOM 0 HG LEU A 41 2.721 3.272 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.933 4.858 -4.796 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.141 3.556 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.709 3.530 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.710 4.411 -3.797 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.425 3.060 -4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.325 2.793 -3.163 1.00 0.00 H new ATOM 679 N GLY A 42 2.270 -1.726 -3.276 1.00 0.00 N ATOM 680 CA GLY A 42 1.932 -3.061 -3.696 1.00 0.00 C ATOM 681 C GLY A 42 0.619 -3.515 -3.101 1.00 0.00 C ATOM 682 O GLY A 42 -0.242 -4.047 -3.805 1.00 0.00 O ATOM 0 H GLY A 42 3.128 -1.650 -2.730 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.871 -3.096 -4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.724 -3.748 -3.399 1.00 0.00 H new ATOM 686 N GLY A 43 0.458 -3.287 -1.805 1.00 0.00 N ATOM 687 CA GLY A 43 -0.791 -3.614 -1.148 1.00 0.00 C ATOM 688 C GLY A 43 -1.889 -2.633 -1.505 1.00 0.00 C ATOM 689 O GLY A 43 -3.053 -3.012 -1.629 1.00 0.00 O ATOM 0 H GLY A 43 1.170 -2.882 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.097 -4.621 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.644 -3.617 -0.068 1.00 0.00 H new ATOM 693 N TRP A 44 -1.507 -1.371 -1.688 1.00 0.00 N ATOM 694 CA TRP A 44 -2.452 -0.317 -2.039 1.00 0.00 C ATOM 695 C TRP A 44 -3.109 -0.608 -3.387 1.00 0.00 C ATOM 696 O TRP A 44 -4.335 -0.570 -3.516 1.00 0.00 O ATOM 697 CB TRP A 44 -1.738 1.039 -2.078 1.00 0.00 C ATOM 698 CG TRP A 44 -2.665 2.212 -2.217 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.327 2.853 -1.209 1.00 0.00 C ATOM 700 CD2 TRP A 44 -3.023 2.893 -3.429 1.00 0.00 C ATOM 701 NE1 TRP A 44 -4.082 3.882 -1.718 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.908 3.931 -3.076 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.681 2.727 -4.774 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.452 4.796 -4.023 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.223 3.586 -5.710 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.100 4.611 -5.332 1.00 0.00 C ATOM 0 H TRP A 44 -0.542 -1.053 -1.598 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.232 -0.284 -1.278 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.153 1.157 -1.166 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.034 1.044 -2.910 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.266 2.589 -0.163 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.676 4.508 -1.173 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.005 1.941 -5.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.129 5.586 -3.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.966 3.465 -6.752 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.506 5.267 -6.088 1.00 0.00 H new ATOM 717 N ARG A 45 -2.291 -0.919 -4.388 1.00 0.00 N ATOM 718 CA ARG A 45 -2.804 -1.194 -5.724 1.00 0.00 C ATOM 719 C ARG A 45 -3.531 -2.529 -5.769 1.00 0.00 C ATOM 720 O ARG A 45 -4.452 -2.707 -6.563 1.00 0.00 O ATOM 721 CB ARG A 45 -1.687 -1.174 -6.772 1.00 0.00 C ATOM 722 CG ARG A 45 -1.000 0.175 -6.914 1.00 0.00 C ATOM 723 CD ARG A 45 -0.295 0.297 -8.254 1.00 0.00 C ATOM 724 NE ARG A 45 -1.249 0.359 -9.363 1.00 0.00 N ATOM 725 CZ ARG A 45 -1.063 -0.234 -10.543 1.00 0.00 C ATOM 726 NH1 ARG A 45 0.038 -0.935 -10.774 1.00 0.00 N ATOM 727 NH2 ARG A 45 -1.971 -0.104 -11.502 1.00 0.00 N ATOM 0 H ARG A 45 -1.277 -0.986 -4.300 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.512 -0.400 -5.962 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.942 -1.924 -6.509 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.103 -1.463 -7.737 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.736 0.973 -6.814 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.278 0.305 -6.108 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.327 1.192 -8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.371 -0.554 -8.394 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.110 0.889 -9.224 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.748 -1.023 -10.047 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.175 -1.386 -11.678 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.812 0.450 -11.337 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.828 -0.558 -12.404 1.00 0.00 H new ATOM 741 N ASP A 46 -3.124 -3.466 -4.917 1.00 0.00 N ATOM 742 CA ASP A 46 -3.806 -4.757 -4.834 1.00 0.00 C ATOM 743 C ASP A 46 -5.227 -4.565 -4.324 1.00 0.00 C ATOM 744 O ASP A 46 -6.180 -5.079 -4.907 1.00 0.00 O ATOM 745 CB ASP A 46 -3.052 -5.725 -3.919 1.00 0.00 C ATOM 746 CG ASP A 46 -3.739 -7.076 -3.817 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.693 -7.853 -4.798 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.322 -7.377 -2.756 1.00 0.00 O ATOM 0 H ASP A 46 -2.334 -3.359 -4.280 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.835 -5.187 -5.835 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.039 -5.863 -4.296 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.965 -5.288 -2.924 1.00 0.00 H new ATOM 753 N ALA A 47 -5.360 -3.801 -3.245 1.00 0.00 N ATOM 754 CA ALA A 47 -6.668 -3.481 -2.690 1.00 0.00 C ATOM 755 C ALA A 47 -7.518 -2.750 -3.726 1.00 0.00 C ATOM 756 O ALA A 47 -8.717 -3.015 -3.868 1.00 0.00 O ATOM 757 CB ALA A 47 -6.517 -2.640 -1.429 1.00 0.00 C ATOM 0 H ALA A 47 -4.576 -3.392 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.172 -4.410 -2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.503 -2.409 -1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.943 -3.196 -0.688 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.997 -1.713 -1.670 1.00 0.00 H new