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+ -135:sc= 0.941 (180deg=-0.00224) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.278 K(o=0.66,f=-3.5) 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 15 GLN : amide:sc= 0.507 K(o=0.51,f=-3.7!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 176:sc= 0.563 USER MOD Single : A 26 GLN : amide:sc= -0.076 K(o=-0.076,f=-0.87) USER MOD Single : A 29 CYS SG : rot 87:sc= -0.0584 USER MOD Single : A 31 TYR OH : rot -130:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.483 K(o=0.48,f=-4.3!) USER MOD Single : A 33 GLN : amide:sc= -0.0209 K(o=-0.021,f=-0.99) 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 13.369 -4.805 6.352 1.00 0.00 N ATOM 106 CA ARG A 6 12.298 -5.588 5.753 1.00 0.00 C ATOM 107 C ARG A 6 11.034 -5.469 6.593 1.00 0.00 C ATOM 108 O ARG A 6 9.928 -5.489 6.064 1.00 0.00 O ATOM 109 CB ARG A 6 12.678 -7.060 5.591 1.00 0.00 C ATOM 110 CG ARG A 6 11.728 -7.809 4.664 1.00 0.00 C ATOM 111 CD ARG A 6 12.091 -9.278 4.525 1.00 0.00 C ATOM 112 NE ARG A 6 11.736 -10.056 5.712 1.00 0.00 N ATOM 113 CZ ARG A 6 10.863 -11.064 5.705 1.00 0.00 C ATOM 114 NH1 ARG A 6 10.199 -11.364 4.597 1.00 0.00 N ATOM 115 NH2 ARG A 6 10.647 -11.763 6.813 1.00 0.00 N ATOM 0 HA ARG A 6 12.119 -5.185 4.756 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.693 -7.129 5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.681 -7.541 6.569 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.710 -7.724 5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.740 -7.340 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.582 -9.694 3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.162 -9.369 4.341 1.00 0.00 H new ATOM 0 HE ARG A 6 12.182 -9.813 6.596 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.355 -10.823 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.532 -12.136 4.595 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.149 -11.529 7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.979 -12.534 6.808 1.00 0.00 H new ATOM 129 N ASP A 7 11.217 -5.326 7.900 1.00 0.00 N ATOM 130 CA ASP A 7 10.096 -5.182 8.831 1.00 0.00 C ATOM 131 C ASP A 7 9.267 -3.969 8.474 1.00 0.00 C ATOM 132 O ASP A 7 8.056 -4.054 8.292 1.00 0.00 O ATOM 133 CB ASP A 7 10.608 -5.009 10.258 1.00 0.00 C ATOM 134 CG ASP A 7 9.502 -5.121 11.290 1.00 0.00 C ATOM 135 OD1 ASP A 7 9.113 -6.255 11.629 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.031 -4.070 11.780 1.00 0.00 O ATOM 0 H ASP A 7 12.135 -5.306 8.344 1.00 0.00 H new ATOM 0 HA ASP A 7 9.487 -6.083 8.761 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.368 -5.763 10.462 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.091 -4.036 10.352 1.00 0.00 H new ATOM 141 N ARG A 8 9.948 -2.843 8.357 1.00 0.00 N ATOM 142 CA ARG A 8 9.299 -1.566 8.104 1.00 0.00 C ATOM 143 C ARG A 8 8.589 -1.551 6.752 1.00 0.00 C ATOM 144 O ARG A 8 7.603 -0.838 6.566 1.00 0.00 O ATOM 145 CB ARG A 8 10.335 -0.447 8.178 1.00 0.00 C ATOM 146 CG ARG A 8 11.371 -0.490 7.060 1.00 0.00 C ATOM 147 CD ARG A 8 12.310 0.708 7.107 1.00 0.00 C ATOM 148 NE ARG A 8 11.718 1.916 6.526 1.00 0.00 N ATOM 149 CZ ARG A 8 11.137 2.886 7.239 1.00 0.00 C ATOM 150 NH1 ARG A 8 10.967 2.742 8.548 1.00 0.00 N ATOM 151 NH2 ARG A 8 10.704 3.987 6.640 1.00 0.00 N ATOM 0 H ARG A 8 10.963 -2.786 8.434 1.00 0.00 H new ATOM 0 HA ARG A 8 8.538 -1.410 8.869 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.821 0.514 8.147 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.848 -0.503 9.138 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.952 -1.409 7.139 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.863 -0.515 6.096 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.587 0.906 8.142 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.228 0.465 6.572 1.00 0.00 H new ATOM 0 HE ARG A 8 11.751 2.024 5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.280 1.889 9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.523 3.484 9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.814 4.096 5.632 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.261 4.725 7.187 1.00 0.00 H new ATOM 165 N LEU A 9 9.076 -2.353 5.818 1.00 0.00 N ATOM 166 CA LEU A 9 8.514 -2.389 4.477 1.00 0.00 C ATOM 167 C LEU A 9 7.433 -3.454 4.347 1.00 0.00 C ATOM 168 O LEU A 9 6.464 -3.270 3.619 1.00 0.00 O ATOM 169 CB LEU A 9 9.622 -2.601 3.459 1.00 0.00 C ATOM 170 CG LEU A 9 10.428 -1.345 3.142 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.673 -1.702 2.354 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.569 -0.355 2.372 1.00 0.00 C ATOM 0 H LEU A 9 9.860 -2.989 5.964 1.00 0.00 H new ATOM 0 HA LEU A 9 8.036 -1.429 4.281 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.299 -3.370 3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.184 -2.981 2.536 1.00 0.00 H new ATOM 0 HG LEU A 9 10.739 -0.879 4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.238 -0.796 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.291 -2.382 2.939 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.386 -2.185 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.153 0.538 2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.235 -0.811 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.702 -0.081 2.973 1.00 0.00 H new ATOM 184 N GLU A 10 7.589 -4.561 5.062 1.00 0.00 N ATOM 185 CA GLU A 10 6.540 -5.569 5.127 1.00 0.00 C ATOM 186 C GLU A 10 5.366 -4.996 5.915 1.00 0.00 C ATOM 187 O GLU A 10 4.207 -5.355 5.707 1.00 0.00 O ATOM 188 CB GLU A 10 7.073 -6.850 5.774 1.00 0.00 C ATOM 189 CG GLU A 10 6.096 -8.011 5.729 1.00 0.00 C ATOM 190 CD GLU A 10 6.708 -9.302 6.225 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.320 -10.021 5.410 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.580 -9.605 7.430 1.00 0.00 O ATOM 0 H GLU A 10 8.426 -4.782 5.601 1.00 0.00 H new ATOM 0 HA GLU A 10 6.204 -5.828 4.123 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.995 -7.143 5.272 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.328 -6.642 6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.222 -7.770 6.335 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.746 -8.148 4.706 1.00 0.00 H new ATOM 199 N ARG A 11 5.695 -4.057 6.789 1.00 0.00 N ATOM 200 CA ARG A 11 4.707 -3.315 7.548 1.00 0.00 C ATOM 201 C ARG A 11 4.021 -2.337 6.616 1.00 0.00 C ATOM 202 O ARG A 11 2.805 -2.180 6.646 1.00 0.00 O ATOM 203 CB ARG A 11 5.382 -2.556 8.692 1.00 0.00 C ATOM 204 CG ARG A 11 4.416 -1.920 9.674 1.00 0.00 C ATOM 205 CD ARG A 11 5.149 -1.018 10.652 1.00 0.00 C ATOM 206 NE ARG A 11 6.294 -1.690 11.275 1.00 0.00 N ATOM 207 CZ ARG A 11 7.051 -1.144 12.228 1.00 0.00 C ATOM 208 NH1 ARG A 11 6.801 0.085 12.659 1.00 0.00 N ATOM 209 NH2 ARG A 11 8.076 -1.819 12.731 1.00 0.00 N ATOM 0 H ARG A 11 6.658 -3.789 6.991 1.00 0.00 H new ATOM 0 HA ARG A 11 3.976 -4.002 7.974 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.033 -3.242 9.233 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.019 -1.778 8.271 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.668 -1.342 9.131 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.883 -2.698 10.221 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.494 -0.125 10.131 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.458 -0.688 11.427 1.00 0.00 H new ATOM 0 HE ARG A 11 6.526 -2.632 10.960 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.027 0.617 12.262 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.383 0.498 13.388 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.286 -2.757 12.389 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.654 -1.400 13.460 1.00 0.00 H new ATOM 223 N ALA A 12 4.826 -1.695 5.774 1.00 0.00 N ATOM 224 CA ALA A 12 4.319 -0.805 4.743 1.00 0.00 C ATOM 225 C ALA A 12 3.431 -1.564 3.769 1.00 0.00 C ATOM 226 O ALA A 12 2.490 -1.008 3.217 1.00 0.00 O ATOM 227 CB ALA A 12 5.470 -0.144 3.999 1.00 0.00 C ATOM 0 H ALA A 12 5.842 -1.779 5.790 1.00 0.00 H new ATOM 0 HA ALA A 12 3.722 -0.030 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.073 0.519 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.073 0.433 4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.090 -0.910 3.533 1.00 0.00 H new ATOM 233 N GLN A 13 3.733 -2.838 3.572 1.00 0.00 N ATOM 234 CA GLN A 13 2.922 -3.685 2.704 1.00 0.00 C ATOM 235 C GLN A 13 1.526 -3.850 3.296 1.00 0.00 C ATOM 236 O GLN A 13 0.518 -3.628 2.620 1.00 0.00 O ATOM 237 CB GLN A 13 3.588 -5.051 2.513 1.00 0.00 C ATOM 238 CG GLN A 13 2.763 -6.028 1.691 1.00 0.00 C ATOM 239 CD GLN A 13 3.453 -7.365 1.510 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.171 -7.581 0.534 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.251 -8.267 2.458 1.00 0.00 N ATOM 0 H GLN A 13 4.531 -3.309 3.999 1.00 0.00 H new ATOM 0 HA GLN A 13 2.836 -3.208 1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.554 -4.909 2.029 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.784 -5.489 3.492 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.800 -6.183 2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.560 -5.593 0.713 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.648 -8.047 3.251 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.698 -9.182 2.395 1.00 0.00 H new ATOM 250 N SER A 14 1.476 -4.217 4.569 1.00 0.00 N ATOM 251 CA SER A 14 0.213 -4.400 5.268 1.00 0.00 C ATOM 252 C SER A 14 -0.504 -3.056 5.434 1.00 0.00 C ATOM 253 O SER A 14 -1.730 -2.967 5.302 1.00 0.00 O ATOM 254 CB SER A 14 0.466 -5.043 6.637 1.00 0.00 C ATOM 255 OG SER A 14 -0.718 -5.614 7.164 1.00 0.00 O ATOM 0 H SER A 14 2.302 -4.395 5.141 1.00 0.00 H new ATOM 0 HA SER A 14 -0.425 -5.059 4.680 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.233 -5.812 6.544 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.849 -4.293 7.328 1.00 0.00 H new ATOM 0 HG SER A 14 -0.526 -6.018 8.036 1.00 0.00 H new ATOM 261 N GLN A 15 0.273 -2.014 5.717 1.00 0.00 N ATOM 262 CA GLN A 15 -0.254 -0.661 5.864 1.00 0.00 C ATOM 263 C GLN A 15 -0.831 -0.192 4.530 1.00 0.00 C ATOM 264 O GLN A 15 -1.940 0.329 4.478 1.00 0.00 O ATOM 265 CB GLN A 15 0.868 0.280 6.330 1.00 0.00 C ATOM 266 CG GLN A 15 0.412 1.517 7.106 1.00 0.00 C ATOM 267 CD GLN A 15 -0.391 2.505 6.279 1.00 0.00 C ATOM 268 OE1 GLN A 15 0.172 3.368 5.603 1.00 0.00 O ATOM 269 NE2 GLN A 15 -1.709 2.419 6.362 1.00 0.00 N ATOM 0 H GLN A 15 1.282 -2.083 5.850 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.048 -0.652 6.611 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.557 -0.287 6.957 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.430 0.608 5.455 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.190 1.198 7.957 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.289 2.024 7.508 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.138 1.690 6.932 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.296 3.082 5.856 1.00 0.00 H new ATOM 278 N GLY A 16 -0.079 -0.414 3.457 1.00 0.00 N ATOM 279 CA GLY A 16 -0.512 -0.012 2.131 1.00 0.00 C ATOM 280 C GLY A 16 -1.809 -0.673 1.722 1.00 0.00 C ATOM 281 O GLY A 16 -2.666 -0.039 1.109 1.00 0.00 O ATOM 0 H GLY A 16 0.833 -0.870 3.484 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.635 1.071 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.264 -0.262 1.407 1.00 0.00 H new ATOM 285 N TYR A 17 -1.968 -1.943 2.076 1.00 0.00 N ATOM 286 CA TYR A 17 -3.198 -2.660 1.779 1.00 0.00 C ATOM 287 C TYR A 17 -4.366 -1.999 2.506 1.00 0.00 C ATOM 288 O TYR A 17 -5.447 -1.827 1.945 1.00 0.00 O ATOM 289 CB TYR A 17 -3.075 -4.131 2.187 1.00 0.00 C ATOM 290 CG TYR A 17 -4.169 -5.005 1.611 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.040 -5.554 0.341 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.329 -5.273 2.325 1.00 0.00 C ATOM 293 CE1 TYR A 17 -5.038 -6.340 -0.200 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.331 -6.060 1.793 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.181 -6.589 0.530 1.00 0.00 C ATOM 296 OH TYR A 17 -7.178 -7.368 -0.009 1.00 0.00 O ATOM 0 H TYR A 17 -1.263 -2.493 2.567 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.380 -2.621 0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.107 -4.511 1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.097 -4.202 3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.145 -5.363 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.450 -4.858 3.315 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.924 -6.757 -1.190 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.226 -6.259 2.363 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.914 -7.448 0.633 1.00 0.00 H new ATOM 306 N LYS A 18 -4.129 -1.604 3.752 1.00 0.00 N ATOM 307 CA LYS A 18 -5.129 -0.891 4.541 1.00 0.00 C ATOM 308 C LYS A 18 -5.338 0.510 3.979 1.00 0.00 C ATOM 309 O LYS A 18 -6.417 1.086 4.091 1.00 0.00 O ATOM 310 CB LYS A 18 -4.683 -0.805 6.003 1.00 0.00 C ATOM 311 CG LYS A 18 -5.685 -0.128 6.930 1.00 0.00 C ATOM 312 CD LYS A 18 -5.133 -0.030 8.346 1.00 0.00 C ATOM 313 CE LYS A 18 -6.154 0.523 9.329 1.00 0.00 C ATOM 314 NZ LYS A 18 -6.527 1.934 9.037 1.00 0.00 N ATOM 0 H LYS A 18 -3.248 -1.766 4.240 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.071 -1.438 4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.490 -1.813 6.371 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.739 -0.262 6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.917 0.869 6.556 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.618 -0.691 6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.812 -1.018 8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.250 0.609 8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.050 -0.098 9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.750 0.460 10.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.532 2.482 9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.836 2.346 8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.474 1.961 8.608 1.00 0.00 H new ATOM 328 N ALA A 19 -4.298 1.045 3.359 1.00 0.00 N ATOM 329 CA ALA A 19 -4.326 2.395 2.817 1.00 0.00 C ATOM 330 C ALA A 19 -5.119 2.439 1.521 1.00 0.00 C ATOM 331 O ALA A 19 -5.630 3.483 1.127 1.00 0.00 O ATOM 332 CB ALA A 19 -2.917 2.914 2.593 1.00 0.00 C ATOM 0 H ALA A 19 -3.413 0.558 3.217 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.819 3.040 3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.962 3.925 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.379 2.927 3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.397 2.264 1.890 1.00 0.00 H new ATOM 338 N GLY A 20 -5.219 1.304 0.860 1.00 0.00 N ATOM 339 CA GLY A 20 -6.051 1.213 -0.317 1.00 0.00 C ATOM 340 C GLY A 20 -7.519 1.308 0.032 1.00 0.00 C ATOM 341 O GLY A 20 -8.346 1.703 -0.792 1.00 0.00 O ATOM 0 H GLY A 20 -4.739 0.441 1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.789 2.011 -1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.858 0.270 -0.828 1.00 0.00 H new ATOM 345 N LEU A 21 -7.835 0.949 1.269 1.00 0.00 N ATOM 346 CA LEU A 21 -9.202 1.011 1.756 1.00 0.00 C ATOM 347 C LEU A 21 -9.404 2.300 2.542 1.00 0.00 C ATOM 348 O LEU A 21 -10.283 3.102 2.246 1.00 0.00 O ATOM 349 CB LEU A 21 -9.514 -0.182 2.675 1.00 0.00 C ATOM 350 CG LEU A 21 -8.555 -1.376 2.589 1.00 0.00 C ATOM 351 CD1 LEU A 21 -8.886 -2.405 3.659 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.602 -2.018 1.210 1.00 0.00 C ATOM 0 H LEU A 21 -7.159 0.611 1.954 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.871 0.980 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.526 0.174 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.520 -0.534 2.448 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.544 -1.006 2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.195 -3.245 3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.794 -1.948 4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.907 -2.761 3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.912 -2.862 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.614 -2.368 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.313 -1.284 0.457 1.00 0.00 H new ATOM 364 N ASN A 22 -8.554 2.489 3.537 1.00 0.00 N ATOM 365 CA ASN A 22 -8.683 3.585 4.485 1.00 0.00 C ATOM 366 C ASN A 22 -7.882 4.804 4.066 1.00 0.00 C ATOM 367 O ASN A 22 -8.286 5.933 4.324 1.00 0.00 O ATOM 368 CB ASN A 22 -8.188 3.143 5.856 1.00 0.00 C ATOM 369 CG ASN A 22 -9.204 2.354 6.657 1.00 0.00 C ATOM 370 OD1 ASN A 22 -9.151 2.341 7.884 1.00 0.00 O ATOM 371 ND2 ASN A 22 -10.136 1.698 5.983 1.00 0.00 N ATOM 0 H ASN A 22 -7.751 1.884 3.712 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.739 3.854 4.516 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.292 2.536 5.728 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.897 4.025 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.842 1.158 6.483 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.148 1.733 4.964 1.00 0.00 H new ATOM 378 N GLY A 23 -6.744 4.575 3.425 1.00 0.00 N ATOM 379 CA GLY A 23 -5.821 5.666 3.157 1.00 0.00 C ATOM 380 C GLY A 23 -6.295 6.543 2.024 1.00 0.00 C ATOM 381 O GLY A 23 -5.868 7.692 1.901 1.00 0.00 O ATOM 0 H GLY A 23 -6.443 3.661 3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.702 6.269 4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.839 5.259 2.914 1.00 0.00 H new ATOM 385 N ARG A 24 -7.189 5.985 1.214 1.00 0.00 N ATOM 386 CA ARG A 24 -7.777 6.669 0.062 1.00 0.00 C ATOM 387 C ARG A 24 -6.752 6.924 -1.047 1.00 0.00 C ATOM 388 O ARG A 24 -6.912 6.454 -2.174 1.00 0.00 O ATOM 389 CB ARG A 24 -8.409 7.990 0.501 1.00 0.00 C ATOM 390 CG ARG A 24 -9.118 8.734 -0.619 1.00 0.00 C ATOM 391 CD ARG A 24 -9.457 10.158 -0.211 1.00 0.00 C ATOM 392 NE ARG A 24 -8.269 11.013 -0.165 1.00 0.00 N ATOM 393 CZ ARG A 24 -8.181 12.135 0.554 1.00 0.00 C ATOM 394 NH1 ARG A 24 -9.174 12.490 1.364 1.00 0.00 N ATOM 395 NH2 ARG A 24 -7.095 12.894 0.472 1.00 0.00 N ATOM 0 H ARG A 24 -7.532 5.032 1.339 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.545 6.012 -0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.122 7.792 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.633 8.633 0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.484 8.749 -1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.031 8.204 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.177 10.575 -0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.936 10.150 0.768 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.458 10.734 -0.717 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.006 11.905 1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.104 13.348 1.912 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.327 12.620 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.029 13.751 1.022 1.00 0.00 H new ATOM 409 N SER A 25 -5.706 7.660 -0.712 1.00 0.00 N ATOM 410 CA SER A 25 -4.728 8.116 -1.684 1.00 0.00 C ATOM 411 C SER A 25 -3.347 7.525 -1.404 1.00 0.00 C ATOM 412 O SER A 25 -3.130 6.873 -0.381 1.00 0.00 O ATOM 413 CB SER A 25 -4.654 9.641 -1.632 1.00 0.00 C ATOM 414 OG SER A 25 -5.933 10.225 -1.847 1.00 0.00 O ATOM 0 H SER A 25 -5.511 7.959 0.244 1.00 0.00 H new ATOM 0 HA SER A 25 -5.039 7.784 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.265 9.956 -0.664 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.956 10.000 -2.388 1.00 0.00 H new ATOM 0 HG SER A 25 -5.870 11.198 -1.744 1.00 0.00 H new ATOM 420 N GLN A 26 -2.414 7.783 -2.318 1.00 0.00 N ATOM 421 CA GLN A 26 -1.036 7.325 -2.177 1.00 0.00 C ATOM 422 C GLN A 26 -0.234 8.365 -1.414 1.00 0.00 C ATOM 423 O GLN A 26 0.900 8.131 -1.006 1.00 0.00 O ATOM 424 CB GLN A 26 -0.410 7.110 -3.552 1.00 0.00 C ATOM 425 CG GLN A 26 -1.321 6.374 -4.518 1.00 0.00 C ATOM 426 CD GLN A 26 -0.733 6.258 -5.909 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.020 7.125 -6.357 1.00 0.00 O ATOM 428 NE2 GLN A 26 -1.077 5.186 -6.602 1.00 0.00 N ATOM 0 H GLN A 26 -2.591 8.312 -3.172 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.029 6.381 -1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.146 8.078 -3.978 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.517 6.548 -3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.523 5.376 -4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.277 6.894 -4.575 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.703 4.493 -6.192 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.716 5.052 -7.547 1.00 0.00 H new ATOM 437 N GLU A 27 -0.858 9.520 -1.229 1.00 0.00 N ATOM 438 CA GLU A 27 -0.257 10.654 -0.540 1.00 0.00 C ATOM 439 C GLU A 27 -0.032 10.338 0.941 1.00 0.00 C ATOM 440 O GLU A 27 0.639 11.081 1.660 1.00 0.00 O ATOM 441 CB GLU A 27 -1.191 11.855 -0.697 1.00 0.00 C ATOM 442 CG GLU A 27 -0.558 13.198 -0.389 1.00 0.00 C ATOM 443 CD GLU A 27 -1.508 14.345 -0.659 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.722 14.677 -1.846 1.00 0.00 O ATOM 445 OE2 GLU A 27 -2.058 14.912 0.308 1.00 0.00 O ATOM 0 H GLU A 27 -1.807 9.698 -1.557 1.00 0.00 H new ATOM 0 HA GLU A 27 0.717 10.876 -0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.568 11.873 -1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.051 11.716 -0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.248 13.222 0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.342 13.322 -0.992 1.00 0.00 H new ATOM 452 N ALA A 28 -0.582 9.215 1.376 1.00 0.00 N ATOM 453 CA ALA A 28 -0.510 8.803 2.766 1.00 0.00 C ATOM 454 C ALA A 28 0.591 7.773 2.986 1.00 0.00 C ATOM 455 O ALA A 28 0.482 6.922 3.867 1.00 0.00 O ATOM 456 CB ALA A 28 -1.851 8.232 3.201 1.00 0.00 C ATOM 0 H ALA A 28 -1.090 8.566 0.775 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.272 9.680 3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.794 7.924 4.245 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.624 8.993 3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.098 7.370 2.581 1.00 0.00 H new ATOM 462 N CYS A 29 1.652 7.853 2.188 1.00 0.00 N ATOM 463 CA CYS A 29 2.783 6.942 2.330 1.00 0.00 C ATOM 464 C CYS A 29 3.948 7.626 3.051 1.00 0.00 C ATOM 465 O CYS A 29 4.754 8.315 2.428 1.00 0.00 O ATOM 466 CB CYS A 29 3.241 6.438 0.958 1.00 0.00 C ATOM 467 SG CYS A 29 4.685 5.348 1.015 1.00 0.00 S ATOM 0 H CYS A 29 1.752 8.537 1.438 1.00 0.00 H new ATOM 0 HA CYS A 29 2.457 6.092 2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.416 5.906 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.471 7.296 0.326 1.00 0.00 H new ATOM 0 HG CYS A 29 4.296 4.122 1.202 1.00 0.00 H new ATOM 473 N PRO A 30 4.036 7.464 4.384 1.00 0.00 N ATOM 474 CA PRO A 30 5.088 8.067 5.199 1.00 0.00 C ATOM 475 C PRO A 30 6.257 7.120 5.477 1.00 0.00 C ATOM 476 O PRO A 30 6.993 7.301 6.448 1.00 0.00 O ATOM 477 CB PRO A 30 4.332 8.352 6.489 1.00 0.00 C ATOM 478 CG PRO A 30 3.388 7.200 6.627 1.00 0.00 C ATOM 479 CD PRO A 30 3.085 6.716 5.226 1.00 0.00 C ATOM 0 HA PRO A 30 5.550 8.929 4.718 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.009 8.416 7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.797 9.300 6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.834 6.404 7.224 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.475 7.507 7.136 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.230 5.640 5.134 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.052 6.924 4.945 1.00 0.00 H new ATOM 487 N TYR A 31 6.433 6.117 4.629 1.00 0.00 N ATOM 488 CA TYR A 31 7.458 5.110 4.868 1.00 0.00 C ATOM 489 C TYR A 31 8.741 5.389 4.093 1.00 0.00 C ATOM 490 O TYR A 31 9.742 5.810 4.670 1.00 0.00 O ATOM 491 CB TYR A 31 6.932 3.711 4.536 1.00 0.00 C ATOM 492 CG TYR A 31 6.074 3.127 5.636 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.654 2.429 6.686 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.693 3.280 5.634 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.886 1.900 7.703 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.916 2.750 6.650 1.00 0.00 C ATOM 497 CZ TYR A 31 4.519 2.062 7.683 1.00 0.00 C ATOM 498 OH TYR A 31 3.755 1.540 8.702 1.00 0.00 O ATOM 0 H TYR A 31 5.887 5.979 3.779 1.00 0.00 H new ATOM 0 HA TYR A 31 7.703 5.157 5.929 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.351 3.756 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.775 3.046 4.349 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.726 2.298 6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.219 3.820 4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.356 1.361 8.512 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.843 2.874 6.634 1.00 0.00 H new ATOM 0 HH TYR A 31 3.016 1.020 8.323 1.00 0.00 H new ATOM 508 N GLN A 32 8.715 5.169 2.793 1.00 0.00 N ATOM 509 CA GLN A 32 9.925 5.238 1.989 1.00 0.00 C ATOM 510 C GLN A 32 9.570 5.718 0.584 1.00 0.00 C ATOM 511 O GLN A 32 8.416 6.056 0.319 1.00 0.00 O ATOM 512 CB GLN A 32 10.572 3.846 1.958 1.00 0.00 C ATOM 513 CG GLN A 32 12.068 3.837 1.697 1.00 0.00 C ATOM 514 CD GLN A 32 12.789 2.874 2.624 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.354 2.642 3.757 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.880 2.298 2.151 1.00 0.00 N ATOM 0 H GLN A 32 7.870 4.941 2.269 1.00 0.00 H new ATOM 0 HA GLN A 32 10.636 5.945 2.417 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.382 3.353 2.911 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.081 3.251 1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.256 3.556 0.661 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.468 4.842 1.832 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.205 2.517 1.210 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.397 1.634 2.727 1.00 0.00 H new ATOM 525 N GLN A 33 10.540 5.757 -0.314 1.00 0.00 N ATOM 526 CA GLN A 33 10.273 6.172 -1.677 1.00 0.00 C ATOM 527 C GLN A 33 10.162 4.983 -2.620 1.00 0.00 C ATOM 528 O GLN A 33 9.069 4.541 -2.953 1.00 0.00 O ATOM 529 CB GLN A 33 11.373 7.101 -2.159 1.00 0.00 C ATOM 530 CG GLN A 33 11.347 8.477 -1.520 1.00 0.00 C ATOM 531 CD GLN A 33 12.572 9.298 -1.873 1.00 0.00 C ATOM 532 OE1 GLN A 33 13.663 8.757 -2.055 1.00 0.00 O ATOM 533 NE2 GLN A 33 12.397 10.603 -1.986 1.00 0.00 N ATOM 0 H GLN A 33 11.511 5.508 -0.125 1.00 0.00 H new ATOM 0 HA GLN A 33 9.316 6.694 -1.681 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.339 6.637 -1.958 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.291 7.213 -3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.451 9.008 -1.842 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.283 8.371 -0.437 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.475 11.010 -1.826 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.184 11.204 -2.233 1.00 0.00 H new ATOM 542 N VAL A 34 11.305 4.435 -3.002 1.00 0.00 N ATOM 543 CA VAL A 34 11.351 3.352 -3.972 1.00 0.00 C ATOM 544 C VAL A 34 10.915 2.047 -3.331 1.00 0.00 C ATOM 545 O VAL A 34 10.056 1.329 -3.853 1.00 0.00 O ATOM 546 CB VAL A 34 12.772 3.191 -4.553 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.912 1.880 -5.308 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.112 4.369 -5.455 1.00 0.00 C ATOM 0 H VAL A 34 12.218 4.725 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 34 10.667 3.602 -4.783 1.00 0.00 H new ATOM 0 HB VAL A 34 13.477 3.173 -3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.923 1.795 -5.705 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.717 1.048 -4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.196 1.855 -6.130 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.117 4.241 -5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.396 4.417 -6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.067 5.293 -4.879 1.00 0.00 H new ATOM 558 N ASP A 35 11.490 1.769 -2.178 1.00 0.00 N ATOM 559 CA ASP A 35 11.205 0.539 -1.460 1.00 0.00 C ATOM 560 C ASP A 35 9.741 0.505 -1.061 1.00 0.00 C ATOM 561 O ASP A 35 9.084 -0.534 -1.111 1.00 0.00 O ATOM 562 CB ASP A 35 12.087 0.430 -0.219 1.00 0.00 C ATOM 563 CG ASP A 35 13.566 0.384 -0.540 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.182 1.464 -0.662 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.121 -0.730 -0.650 1.00 0.00 O ATOM 0 H ASP A 35 12.162 2.381 -1.715 1.00 0.00 H new ATOM 0 HA ASP A 35 11.419 -0.307 -2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.890 1.280 0.435 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.814 -0.468 0.335 1.00 0.00 H new ATOM 570 N ALA A 36 9.225 1.669 -0.699 1.00 0.00 N ATOM 571 CA ALA A 36 7.847 1.794 -0.270 1.00 0.00 C ATOM 572 C ALA A 36 6.892 1.618 -1.434 1.00 0.00 C ATOM 573 O ALA A 36 5.788 1.140 -1.255 1.00 0.00 O ATOM 574 CB ALA A 36 7.624 3.127 0.402 1.00 0.00 C ATOM 0 H ALA A 36 9.747 2.545 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 36 7.645 1.001 0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.584 3.205 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.275 3.209 1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.852 3.930 -0.299 1.00 0.00 H new ATOM 580 N ARG A 37 7.310 1.999 -2.632 1.00 0.00 N ATOM 581 CA ARG A 37 6.486 1.756 -3.806 1.00 0.00 C ATOM 582 C ARG A 37 6.264 0.262 -3.969 1.00 0.00 C ATOM 583 O ARG A 37 5.128 -0.201 -4.074 1.00 0.00 O ATOM 584 CB ARG A 37 7.127 2.335 -5.068 1.00 0.00 C ATOM 585 CG ARG A 37 7.085 3.849 -5.133 1.00 0.00 C ATOM 586 CD ARG A 37 7.748 4.375 -6.393 1.00 0.00 C ATOM 587 NE ARG A 37 7.747 5.836 -6.430 1.00 0.00 N ATOM 588 CZ ARG A 37 8.230 6.559 -7.438 1.00 0.00 C ATOM 589 NH1 ARG A 37 8.689 5.962 -8.530 1.00 0.00 N ATOM 590 NH2 ARG A 37 8.220 7.883 -7.360 1.00 0.00 N ATOM 0 H ARG A 37 8.197 2.468 -2.815 1.00 0.00 H new ATOM 0 HA ARG A 37 5.528 2.256 -3.663 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.165 2.007 -5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.619 1.928 -5.942 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.049 4.186 -5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.585 4.265 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.774 4.010 -6.445 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.227 3.988 -7.268 1.00 0.00 H new ATOM 0 HE ARG A 37 7.351 6.333 -5.632 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.673 4.945 -8.600 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.058 6.520 -9.300 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.844 8.342 -6.531 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.589 8.442 -8.129 1.00 0.00 H new ATOM 604 N SER A 38 7.359 -0.485 -3.895 1.00 0.00 N ATOM 605 CA SER A 38 7.350 -1.912 -4.148 1.00 0.00 C ATOM 606 C SER A 38 6.455 -2.628 -3.142 1.00 0.00 C ATOM 607 O SER A 38 5.712 -3.544 -3.496 1.00 0.00 O ATOM 608 CB SER A 38 8.783 -2.450 -4.068 1.00 0.00 C ATOM 609 OG SER A 38 8.861 -3.800 -4.488 1.00 0.00 O ATOM 0 H SER A 38 8.278 -0.113 -3.657 1.00 0.00 H new ATOM 0 HA SER A 38 6.951 -2.097 -5.146 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.437 -1.838 -4.689 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.146 -2.366 -3.044 1.00 0.00 H new ATOM 0 HG SER A 38 9.789 -4.109 -4.425 1.00 0.00 H new ATOM 615 N TYR A 39 6.520 -2.188 -1.891 1.00 0.00 N ATOM 616 CA TYR A 39 5.745 -2.812 -0.836 1.00 0.00 C ATOM 617 C TYR A 39 4.411 -2.102 -0.622 1.00 0.00 C ATOM 618 O TYR A 39 3.345 -2.650 -0.908 1.00 0.00 O ATOM 619 CB TYR A 39 6.534 -2.826 0.474 1.00 0.00 C ATOM 620 CG TYR A 39 7.710 -3.778 0.493 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.971 -3.365 0.087 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.561 -5.084 0.944 1.00 0.00 C ATOM 623 CE1 TYR A 39 10.053 -4.224 0.129 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.637 -5.952 0.984 1.00 0.00 C ATOM 625 CZ TYR A 39 9.882 -5.515 0.578 1.00 0.00 C ATOM 626 OH TYR A 39 10.964 -6.367 0.631 1.00 0.00 O ATOM 0 H TYR A 39 7.099 -1.405 -1.588 1.00 0.00 H new ATOM 0 HA TYR A 39 5.541 -3.837 -1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.897 -1.818 0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.858 -3.089 1.287 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.109 -2.354 -0.268 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.590 -5.427 1.268 1.00 0.00 H new ATOM 0 HE1 TYR A 39 11.028 -3.885 -0.189 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.504 -6.966 1.331 1.00 0.00 H new ATOM 0 HH TYR A 39 10.677 -7.240 0.971 1.00 0.00 H new ATOM 636 N TRP A 40 4.490 -0.871 -0.135 1.00 0.00 N ATOM 637 CA TRP A 40 3.315 -0.096 0.256 1.00 0.00 C ATOM 638 C TRP A 40 2.391 0.156 -0.933 1.00 0.00 C ATOM 639 O TRP A 40 1.185 -0.062 -0.839 1.00 0.00 O ATOM 640 CB TRP A 40 3.762 1.238 0.880 1.00 0.00 C ATOM 641 CG TRP A 40 2.660 2.049 1.503 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.308 2.065 2.820 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.785 2.977 0.843 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.270 2.941 3.023 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.928 3.507 1.825 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.640 3.406 -0.479 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.056 4.443 1.525 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.661 4.335 -0.775 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.174 4.846 0.225 1.00 0.00 C ATOM 0 H TRP A 40 5.373 -0.378 0.001 1.00 0.00 H new ATOM 0 HA TRP A 40 2.753 -0.671 0.992 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.515 1.032 1.640 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.244 1.839 0.109 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.778 1.474 3.592 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.826 3.138 3.920 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.282 3.018 -1.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.704 4.838 2.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.538 4.672 -1.794 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.927 5.574 -0.036 1.00 0.00 H new ATOM 660 N LEU A 41 2.955 0.584 -2.061 1.00 0.00 N ATOM 661 CA LEU A 41 2.133 0.969 -3.199 1.00 0.00 C ATOM 662 C LEU A 41 1.633 -0.284 -3.906 1.00 0.00 C ATOM 663 O LEU A 41 0.562 -0.288 -4.507 1.00 0.00 O ATOM 664 CB LEU A 41 2.926 1.869 -4.155 1.00 0.00 C ATOM 665 CG LEU A 41 2.154 3.045 -4.769 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.099 3.950 -5.545 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.035 2.555 -5.676 1.00 0.00 C ATOM 0 H LEU A 41 3.961 0.671 -2.208 1.00 0.00 H new ATOM 0 HA LEU A 41 1.273 1.540 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.787 2.267 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.313 1.252 -4.966 1.00 0.00 H new ATOM 0 HG LEU A 41 1.706 3.614 -3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.537 4.779 -5.975 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.864 4.339 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.574 3.381 -6.344 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.506 3.411 -6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.457 1.957 -6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.339 1.946 -5.099 1.00 0.00 H new ATOM 679 N GLY A 42 2.412 -1.354 -3.804 1.00 0.00 N ATOM 680 CA GLY A 42 1.992 -2.630 -4.340 1.00 0.00 C ATOM 681 C GLY A 42 0.765 -3.156 -3.627 1.00 0.00 C ATOM 682 O GLY A 42 -0.191 -3.599 -4.265 1.00 0.00 O ATOM 0 H GLY A 42 3.329 -1.358 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.779 -2.526 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.805 -3.350 -4.246 1.00 0.00 H new ATOM 686 N GLY A 43 0.792 -3.097 -2.302 1.00 0.00 N ATOM 687 CA GLY A 43 -0.364 -3.484 -1.520 1.00 0.00 C ATOM 688 C GLY A 43 -1.522 -2.531 -1.726 1.00 0.00 C ATOM 689 O GLY A 43 -2.677 -2.954 -1.798 1.00 0.00 O ATOM 0 H GLY A 43 1.595 -2.788 -1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.669 -4.493 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.097 -3.510 -0.464 1.00 0.00 H new ATOM 693 N TRP A 44 -1.205 -1.245 -1.835 1.00 0.00 N ATOM 694 CA TRP A 44 -2.207 -0.217 -2.086 1.00 0.00 C ATOM 695 C TRP A 44 -2.945 -0.504 -3.388 1.00 0.00 C ATOM 696 O TRP A 44 -4.177 -0.574 -3.414 1.00 0.00 O ATOM 697 CB TRP A 44 -1.541 1.163 -2.151 1.00 0.00 C ATOM 698 CG TRP A 44 -2.510 2.304 -2.229 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.025 3.004 -1.179 1.00 0.00 C ATOM 700 CD2 TRP A 44 -3.082 2.879 -3.411 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.880 3.978 -1.632 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.932 3.921 -2.999 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.956 2.616 -4.778 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.655 4.697 -3.901 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.674 3.385 -5.674 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.513 4.416 -5.233 1.00 0.00 C ATOM 0 H TRP A 44 -0.253 -0.888 -1.752 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.927 -0.224 -1.268 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.912 1.293 -1.270 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.884 1.198 -3.020 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.794 2.819 -0.140 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.393 4.637 -1.046 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.309 1.825 -5.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.304 5.491 -3.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.587 3.188 -6.732 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.059 5.001 -5.958 1.00 0.00 H new ATOM 717 N ARG A 45 -2.184 -0.678 -4.467 1.00 0.00 N ATOM 718 CA ARG A 45 -2.766 -0.941 -5.777 1.00 0.00 C ATOM 719 C ARG A 45 -3.550 -2.236 -5.781 1.00 0.00 C ATOM 720 O ARG A 45 -4.654 -2.286 -6.308 1.00 0.00 O ATOM 721 CB ARG A 45 -1.701 -1.007 -6.867 1.00 0.00 C ATOM 722 CG ARG A 45 -1.211 0.349 -7.335 1.00 0.00 C ATOM 723 CD ARG A 45 -0.853 0.314 -8.811 1.00 0.00 C ATOM 724 NE ARG A 45 -2.004 -0.082 -9.628 1.00 0.00 N ATOM 725 CZ ARG A 45 -1.968 -0.254 -10.946 1.00 0.00 C ATOM 726 NH1 ARG A 45 -0.822 -0.145 -11.608 1.00 0.00 N ATOM 727 NH2 ARG A 45 -3.081 -0.577 -11.592 1.00 0.00 N ATOM 0 H ARG A 45 -1.165 -0.641 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.438 -0.109 -5.987 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.851 -1.580 -6.496 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.104 -1.551 -7.721 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.982 1.099 -7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.340 0.647 -6.752 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.502 1.297 -9.126 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.032 -0.385 -8.972 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.893 -0.236 -9.153 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.039 0.072 -11.105 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.802 -0.278 -12.619 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.954 -0.691 -11.078 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.063 -0.711 -12.603 1.00 0.00 H new ATOM 741 N ASP A 46 -2.979 -3.275 -5.187 1.00 0.00 N ATOM 742 CA ASP A 46 -3.623 -4.581 -5.162 1.00 0.00 C ATOM 743 C ASP A 46 -5.016 -4.472 -4.559 1.00 0.00 C ATOM 744 O ASP A 46 -6.002 -4.879 -5.173 1.00 0.00 O ATOM 745 CB ASP A 46 -2.791 -5.584 -4.363 1.00 0.00 C ATOM 746 CG ASP A 46 -3.333 -6.993 -4.484 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.086 -7.641 -5.525 1.00 0.00 O ATOM 748 OD2 ASP A 46 -3.997 -7.461 -3.544 1.00 0.00 O ATOM 0 H ASP A 46 -2.074 -3.239 -4.717 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.704 -4.937 -6.189 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.759 -5.561 -4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.777 -5.289 -3.314 1.00 0.00 H new ATOM 753 N ALA A 47 -5.087 -3.886 -3.371 1.00 0.00 N ATOM 754 CA ALA A 47 -6.355 -3.708 -2.681 1.00 0.00 C ATOM 755 C ALA A 47 -7.306 -2.841 -3.496 1.00 0.00 C ATOM 756 O ALA A 47 -8.491 -3.159 -3.637 1.00 0.00 O ATOM 757 CB ALA A 47 -6.128 -3.087 -1.314 1.00 0.00 C ATOM 0 H ALA A 47 -4.278 -3.525 -2.865 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.811 -4.690 -2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.085 -2.959 -0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.488 -3.739 -0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.647 -2.116 -1.431 1.00 0.00 H new