USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 424 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 16 TYR OH : rot -158:sc= 0.162 USER MOD Set 1.2: A 42 MET CE :methyl -171:sc= -1.46 (180deg=-2.01!) USER MOD Set 2.1: A 20 LYS NZ :NH3+ 160:sc= -0.302 (180deg=-0.461) USER MOD Set 2.2: A 38 ASN : amide:sc= -3.09! C(o=-3.6!,f=-6.3!) USER MOD Set 2.3: A 40 GLN : amide:sc= -0.256 K(o=-3.6,f=-6.3) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -118:sc= -0.141 (180deg=-1.22) USER MOD Single : A 11 THR OG1 : rot 141:sc= 0.698 USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.584 (180deg=-1.19) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0.104 USER MOD Single : A 27 SER OG : rot -15:sc= 0.0501 USER MOD Single : A 28 GLN : amide:sc= -3.54! C(o=-3.5!,f=-10!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 39 GLN : amide:sc= -0.636 K(o=-0.64,f=-3.6!) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 CYS SG : rot 51:sc= -2.85! USER MOD Single : A 46 TYR OH : rot 180:sc= -0.217 USER MOD Single : A 47 GLN :FLIP amide:sc= -3.39! C(o=-6!,f=-3.4!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 2.402 5.905 -7.322 1.00 0.00 N ATOM 67 CA SER A 8 2.710 7.062 -6.489 1.00 0.00 C ATOM 68 C SER A 8 3.411 6.634 -5.203 1.00 0.00 C ATOM 69 O SER A 8 2.980 5.697 -4.529 1.00 0.00 O ATOM 70 CB SER A 8 1.431 7.831 -6.154 1.00 0.00 C ATOM 71 OG SER A 8 1.711 9.194 -5.888 1.00 0.00 O ATOM 0 HA SER A 8 3.381 7.714 -7.049 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.730 7.756 -6.985 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.948 7.380 -5.287 1.00 0.00 H new ATOM 0 HG SER A 8 0.877 9.664 -5.678 1.00 0.00 H new ATOM 77 N THR A 9 4.494 7.327 -4.868 1.00 0.00 N ATOM 78 CA THR A 9 5.256 7.019 -3.664 1.00 0.00 C ATOM 79 C THR A 9 4.679 7.736 -2.449 1.00 0.00 C ATOM 80 O THR A 9 4.340 8.918 -2.517 1.00 0.00 O ATOM 81 CB THR A 9 6.738 7.412 -3.821 1.00 0.00 C ATOM 82 OG1 THR A 9 7.235 6.952 -5.083 1.00 0.00 O ATOM 83 CG2 THR A 9 7.575 6.824 -2.695 1.00 0.00 C ATOM 0 H THR A 9 4.864 8.106 -5.413 1.00 0.00 H new ATOM 0 HA THR A 9 5.187 5.942 -3.514 1.00 0.00 H new ATOM 0 HB THR A 9 6.811 8.499 -3.777 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.177 7.207 -5.176 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.617 7.114 -2.827 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.212 7.199 -1.738 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.496 5.737 -2.713 1.00 0.00 H new ATOM 91 N MET A 10 4.569 7.015 -1.339 1.00 0.00 N ATOM 92 CA MET A 10 4.033 7.584 -0.107 1.00 0.00 C ATOM 93 C MET A 10 4.918 7.232 1.084 1.00 0.00 C ATOM 94 O MET A 10 5.544 6.172 1.114 1.00 0.00 O ATOM 95 CB MET A 10 2.608 7.082 0.134 1.00 0.00 C ATOM 96 CG MET A 10 1.636 7.458 -0.972 1.00 0.00 C ATOM 97 SD MET A 10 0.906 9.089 -0.731 1.00 0.00 S ATOM 98 CE MET A 10 -0.537 8.674 0.244 1.00 0.00 C ATOM 0 H MET A 10 4.844 6.035 -1.266 1.00 0.00 H new ATOM 0 HA MET A 10 4.014 8.669 -0.215 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.626 5.997 0.237 1.00 0.00 H new ATOM 0 HB3 MET A 10 2.244 7.486 1.079 1.00 0.00 H new ATOM 0 HG2 MET A 10 2.155 7.435 -1.930 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.842 6.713 -1.022 1.00 0.00 H new ATOM 0 HE1 MET A 10 -1.438 8.951 -0.303 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.547 7.602 0.440 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.505 9.216 1.189 1.00 0.00 H new ATOM 108 N THR A 11 4.965 8.127 2.066 1.00 0.00 N ATOM 109 CA THR A 11 5.774 7.911 3.259 1.00 0.00 C ATOM 110 C THR A 11 4.896 7.650 4.478 1.00 0.00 C ATOM 111 O THR A 11 3.981 8.418 4.773 1.00 0.00 O ATOM 112 CB THR A 11 6.685 9.120 3.546 1.00 0.00 C ATOM 113 OG1 THR A 11 7.528 9.376 2.418 1.00 0.00 O ATOM 114 CG2 THR A 11 7.540 8.871 4.779 1.00 0.00 C ATOM 0 H THR A 11 4.452 9.009 2.058 1.00 0.00 H new ATOM 0 HA THR A 11 6.394 7.036 3.067 1.00 0.00 H new ATOM 0 HB THR A 11 6.053 9.989 3.731 1.00 0.00 H new ATOM 0 HG1 THR A 11 7.614 10.343 2.286 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.175 9.738 4.962 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.895 8.705 5.642 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.164 7.992 4.618 1.00 0.00 H new ATOM 122 N VAL A 12 5.182 6.560 5.184 1.00 0.00 N ATOM 123 CA VAL A 12 4.420 6.198 6.373 1.00 0.00 C ATOM 124 C VAL A 12 4.447 7.319 7.406 1.00 0.00 C ATOM 125 O VAL A 12 5.490 7.926 7.650 1.00 0.00 O ATOM 126 CB VAL A 12 4.963 4.908 7.017 1.00 0.00 C ATOM 127 CG1 VAL A 12 4.156 4.549 8.255 1.00 0.00 C ATOM 128 CG2 VAL A 12 4.950 3.766 6.012 1.00 0.00 C ATOM 0 H VAL A 12 5.936 5.913 4.953 1.00 0.00 H new ATOM 0 HA VAL A 12 3.392 6.030 6.051 1.00 0.00 H new ATOM 0 HB VAL A 12 5.995 5.081 7.323 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.554 3.635 8.696 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.221 5.360 8.980 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.113 4.394 7.977 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.337 2.862 6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.929 3.590 5.674 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.575 4.026 5.158 1.00 0.00 H new ATOM 138 N ILE A 13 3.294 7.588 8.009 1.00 0.00 N ATOM 139 CA ILE A 13 3.187 8.635 9.018 1.00 0.00 C ATOM 140 C ILE A 13 2.998 8.041 10.409 1.00 0.00 C ATOM 141 O ILE A 13 3.331 8.669 11.415 1.00 0.00 O ATOM 142 CB ILE A 13 2.016 9.589 8.716 1.00 0.00 C ATOM 143 CG1 ILE A 13 0.712 8.802 8.574 1.00 0.00 C ATOM 144 CG2 ILE A 13 2.297 10.391 7.454 1.00 0.00 C ATOM 145 CD1 ILE A 13 -0.524 9.674 8.573 1.00 0.00 C ATOM 0 H ILE A 13 2.421 7.096 7.817 1.00 0.00 H new ATOM 0 HA ILE A 13 4.120 9.197 8.990 1.00 0.00 H new ATOM 0 HB ILE A 13 1.910 10.285 9.549 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.743 8.228 7.648 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.640 8.084 9.391 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.460 11.060 7.254 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.206 10.977 7.590 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.427 9.711 6.612 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.411 9.048 8.469 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.579 10.228 9.510 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.474 10.374 7.739 1.00 0.00 H new ATOM 157 N LYS A 14 2.464 6.826 10.460 1.00 0.00 N ATOM 158 CA LYS A 14 2.233 6.144 11.728 1.00 0.00 C ATOM 159 C LYS A 14 2.577 4.662 11.619 1.00 0.00 C ATOM 160 O LYS A 14 2.485 4.071 10.543 1.00 0.00 O ATOM 161 CB LYS A 14 0.774 6.308 12.162 1.00 0.00 C ATOM 162 CG LYS A 14 0.300 7.751 12.164 1.00 0.00 C ATOM 163 CD LYS A 14 -1.193 7.848 11.896 1.00 0.00 C ATOM 164 CE LYS A 14 -1.799 9.077 12.556 1.00 0.00 C ATOM 165 NZ LYS A 14 -1.427 10.330 11.842 1.00 0.00 N ATOM 0 H LYS A 14 2.183 6.293 9.637 1.00 0.00 H new ATOM 0 HA LYS A 14 2.882 6.596 12.478 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.138 5.726 11.495 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.652 5.893 13.162 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.528 8.209 13.127 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.844 8.315 11.406 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.369 7.887 10.821 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.690 6.952 12.268 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.884 8.980 12.577 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.464 9.136 13.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.572 11.145 12.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.427 10.285 11.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.022 10.437 10.995 1.00 0.00 H new ATOM 179 N ASP A 15 2.974 4.067 12.739 1.00 0.00 N ATOM 180 CA ASP A 15 3.329 2.653 12.769 1.00 0.00 C ATOM 181 C ASP A 15 2.096 1.778 12.571 1.00 0.00 C ATOM 182 O ASP A 15 1.015 2.087 13.074 1.00 0.00 O ATOM 183 CB ASP A 15 4.009 2.305 14.095 1.00 0.00 C ATOM 184 CG ASP A 15 4.973 3.382 14.551 1.00 0.00 C ATOM 185 OD1 ASP A 15 5.461 4.145 13.691 1.00 0.00 O ATOM 186 OD2 ASP A 15 5.241 3.462 15.769 1.00 0.00 O ATOM 0 H ASP A 15 3.058 4.542 13.638 1.00 0.00 H new ATOM 0 HA ASP A 15 4.023 2.461 11.951 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.249 2.154 14.861 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.546 1.362 13.988 1.00 0.00 H new ATOM 191 N TYR A 16 2.264 0.686 11.834 1.00 0.00 N ATOM 192 CA TYR A 16 1.164 -0.232 11.566 1.00 0.00 C ATOM 193 C TYR A 16 1.630 -1.682 11.656 1.00 0.00 C ATOM 194 O TYR A 16 2.818 -1.974 11.519 1.00 0.00 O ATOM 195 CB TYR A 16 0.571 0.039 10.182 1.00 0.00 C ATOM 196 CG TYR A 16 -0.552 -0.902 9.809 1.00 0.00 C ATOM 197 CD1 TYR A 16 -1.838 -0.709 10.298 1.00 0.00 C ATOM 198 CD2 TYR A 16 -0.327 -1.984 8.967 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.867 -1.568 9.960 1.00 0.00 C ATOM 200 CE2 TYR A 16 -1.350 -2.846 8.622 1.00 0.00 C ATOM 201 CZ TYR A 16 -2.618 -2.634 9.122 1.00 0.00 C ATOM 202 OH TYR A 16 -3.640 -3.491 8.782 1.00 0.00 O ATOM 0 H TYR A 16 3.152 0.415 11.411 1.00 0.00 H new ATOM 0 HA TYR A 16 0.396 -0.068 12.322 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.201 1.064 10.149 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.362 -0.039 9.436 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.037 0.126 10.953 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.665 -2.154 8.575 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.861 -1.405 10.350 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.158 -3.681 7.965 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.265 -4.350 8.496 1.00 0.00 H new ATOM 212 N TYR A 17 0.685 -2.587 11.887 1.00 0.00 N ATOM 213 CA TYR A 17 0.997 -4.007 11.997 1.00 0.00 C ATOM 214 C TYR A 17 0.139 -4.829 11.040 1.00 0.00 C ATOM 215 O TYR A 17 -1.082 -4.682 11.001 1.00 0.00 O ATOM 216 CB TYR A 17 0.782 -4.487 13.433 1.00 0.00 C ATOM 217 CG TYR A 17 1.189 -3.473 14.479 1.00 0.00 C ATOM 218 CD1 TYR A 17 2.502 -3.396 14.927 1.00 0.00 C ATOM 219 CD2 TYR A 17 0.260 -2.591 15.017 1.00 0.00 C ATOM 220 CE1 TYR A 17 2.878 -2.472 15.882 1.00 0.00 C ATOM 221 CE2 TYR A 17 0.627 -1.662 15.972 1.00 0.00 C ATOM 222 CZ TYR A 17 1.937 -1.607 16.401 1.00 0.00 C ATOM 223 OH TYR A 17 2.308 -0.683 17.351 1.00 0.00 O ATOM 0 H TYR A 17 -0.303 -2.362 12.002 1.00 0.00 H new ATOM 0 HA TYR A 17 2.044 -4.145 11.727 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.270 -4.735 13.570 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.349 -5.405 13.589 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.241 -4.071 14.521 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.766 -2.632 14.683 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.903 -2.427 16.220 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.107 -0.983 16.380 1.00 0.00 H new ATOM 0 HH TYR A 17 1.528 -0.150 17.611 1.00 0.00 H new ATOM 233 N ALA A 18 0.788 -5.697 10.271 1.00 0.00 N ATOM 234 CA ALA A 18 0.086 -6.545 9.316 1.00 0.00 C ATOM 235 C ALA A 18 -0.950 -7.418 10.015 1.00 0.00 C ATOM 236 O ALA A 18 -0.626 -8.484 10.540 1.00 0.00 O ATOM 237 CB ALA A 18 1.077 -7.409 8.550 1.00 0.00 C ATOM 0 H ALA A 18 1.799 -5.831 10.291 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.438 -5.900 8.611 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.539 -8.037 7.840 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.777 -6.770 8.011 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.626 -8.040 9.249 1.00 0.00 H new ATOM 243 N LEU A 19 -2.197 -6.960 10.020 1.00 0.00 N ATOM 244 CA LEU A 19 -3.282 -7.699 10.656 1.00 0.00 C ATOM 245 C LEU A 19 -3.571 -8.994 9.904 1.00 0.00 C ATOM 246 O LEU A 19 -3.966 -9.996 10.501 1.00 0.00 O ATOM 247 CB LEU A 19 -4.544 -6.838 10.717 1.00 0.00 C ATOM 248 CG LEU A 19 -4.386 -5.459 11.358 1.00 0.00 C ATOM 249 CD1 LEU A 19 -5.662 -4.647 11.201 1.00 0.00 C ATOM 250 CD2 LEU A 19 -4.015 -5.593 12.828 1.00 0.00 C ATOM 0 H LEU A 19 -2.482 -6.080 9.590 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.973 -7.951 11.670 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.917 -6.704 9.702 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.308 -7.387 11.268 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.580 -4.933 10.847 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.530 -3.669 11.663 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.885 -4.520 10.142 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.487 -5.169 11.685 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.907 -4.602 13.268 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.799 -6.139 13.353 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.073 -6.135 12.918 1.00 0.00 H new ATOM 262 N LYS A 20 -3.371 -8.968 8.591 1.00 0.00 N ATOM 263 CA LYS A 20 -3.607 -10.140 7.757 1.00 0.00 C ATOM 264 C LYS A 20 -2.291 -10.726 7.257 1.00 0.00 C ATOM 265 O LYS A 20 -1.220 -10.179 7.517 1.00 0.00 O ATOM 266 CB LYS A 20 -4.499 -9.775 6.568 1.00 0.00 C ATOM 267 CG LYS A 20 -5.873 -9.267 6.972 1.00 0.00 C ATOM 268 CD LYS A 20 -6.742 -10.386 7.521 1.00 0.00 C ATOM 269 CE LYS A 20 -8.218 -10.020 7.473 1.00 0.00 C ATOM 270 NZ LYS A 20 -8.717 -9.909 6.074 1.00 0.00 N ATOM 0 H LYS A 20 -3.046 -8.147 8.081 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.112 -10.891 8.365 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.000 -9.012 5.971 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.618 -10.651 5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.766 -8.486 7.724 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.363 -8.815 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.573 -11.296 6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.453 -10.602 8.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.797 -10.774 8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.374 -9.074 7.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.753 -9.997 6.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.446 -8.985 5.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.301 -10.667 5.496 1.00 0.00 H new ATOM 284 N GLU A 21 -2.380 -11.840 6.537 1.00 0.00 N ATOM 285 CA GLU A 21 -1.194 -12.499 6.000 1.00 0.00 C ATOM 286 C GLU A 21 -0.506 -11.618 4.962 1.00 0.00 C ATOM 287 O GLU A 21 0.661 -11.260 5.111 1.00 0.00 O ATOM 288 CB GLU A 21 -1.570 -13.844 5.376 1.00 0.00 C ATOM 289 CG GLU A 21 -1.720 -14.965 6.391 1.00 0.00 C ATOM 290 CD GLU A 21 -0.390 -15.421 6.958 1.00 0.00 C ATOM 291 OE1 GLU A 21 0.388 -16.054 6.213 1.00 0.00 O ATOM 292 OE2 GLU A 21 -0.127 -15.145 8.147 1.00 0.00 O ATOM 0 H GLU A 21 -3.260 -12.305 6.312 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.500 -12.670 6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.506 -13.732 4.829 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.808 -14.123 4.649 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.362 -14.629 7.205 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.219 -15.812 5.920 1.00 0.00 H new ATOM 299 N ASN A 22 -1.239 -11.273 3.908 1.00 0.00 N ATOM 300 CA ASN A 22 -0.700 -10.435 2.843 1.00 0.00 C ATOM 301 C ASN A 22 -0.104 -9.150 3.411 1.00 0.00 C ATOM 302 O ASN A 22 1.033 -8.793 3.103 1.00 0.00 O ATOM 303 CB ASN A 22 -1.793 -10.098 1.828 1.00 0.00 C ATOM 304 CG ASN A 22 -1.913 -11.146 0.738 1.00 0.00 C ATOM 305 OD1 ASN A 22 -2.312 -12.282 0.995 1.00 0.00 O ATOM 306 ND2 ASN A 22 -1.568 -10.768 -0.487 1.00 0.00 N ATOM 0 H ASN A 22 -2.208 -11.561 3.769 1.00 0.00 H new ATOM 0 HA ASN A 22 0.092 -10.992 2.342 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.748 -10.004 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.579 -9.130 1.375 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.628 -11.430 -1.261 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.243 -9.816 -0.654 1.00 0.00 H new ATOM 313 N GLU A 23 -0.880 -8.461 4.241 1.00 0.00 N ATOM 314 CA GLU A 23 -0.428 -7.216 4.852 1.00 0.00 C ATOM 315 C GLU A 23 0.979 -7.368 5.421 1.00 0.00 C ATOM 316 O GLU A 23 1.369 -8.452 5.857 1.00 0.00 O ATOM 317 CB GLU A 23 -1.394 -6.784 5.957 1.00 0.00 C ATOM 318 CG GLU A 23 -2.764 -6.375 5.443 1.00 0.00 C ATOM 319 CD GLU A 23 -3.841 -6.481 6.505 1.00 0.00 C ATOM 320 OE1 GLU A 23 -3.510 -6.353 7.702 1.00 0.00 O ATOM 321 OE2 GLU A 23 -5.016 -6.693 6.138 1.00 0.00 O ATOM 0 H GLU A 23 -1.824 -8.743 4.506 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.406 -6.449 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.511 -7.603 6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.957 -5.949 6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.719 -5.349 5.077 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.032 -7.004 4.595 1.00 0.00 H new ATOM 328 N ILE A 24 1.735 -6.276 5.414 1.00 0.00 N ATOM 329 CA ILE A 24 3.098 -6.288 5.930 1.00 0.00 C ATOM 330 C ILE A 24 3.274 -5.260 7.043 1.00 0.00 C ATOM 331 O ILE A 24 2.563 -4.255 7.091 1.00 0.00 O ATOM 332 CB ILE A 24 4.125 -6.004 4.817 1.00 0.00 C ATOM 333 CG1 ILE A 24 3.936 -4.588 4.269 1.00 0.00 C ATOM 334 CG2 ILE A 24 3.994 -7.031 3.702 1.00 0.00 C ATOM 335 CD1 ILE A 24 5.069 -4.129 3.377 1.00 0.00 C ATOM 0 H ILE A 24 1.427 -5.372 5.057 1.00 0.00 H new ATOM 0 HA ILE A 24 3.275 -7.287 6.330 1.00 0.00 H new ATOM 0 HB ILE A 24 5.127 -6.080 5.239 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.003 -4.546 3.708 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.838 -3.894 5.104 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.726 -6.818 2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.172 -8.029 4.103 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.990 -6.984 3.280 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.868 -3.117 3.025 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.002 -4.138 3.940 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.154 -4.800 2.522 1.00 0.00 H new ATOM 347 N CYS A 25 4.226 -5.516 7.933 1.00 0.00 N ATOM 348 CA CYS A 25 4.497 -4.612 9.045 1.00 0.00 C ATOM 349 C CYS A 25 5.318 -3.413 8.583 1.00 0.00 C ATOM 350 O CYS A 25 6.281 -3.559 7.830 1.00 0.00 O ATOM 351 CB CYS A 25 5.234 -5.351 10.162 1.00 0.00 C ATOM 352 SG CYS A 25 4.144 -6.131 11.376 1.00 0.00 S ATOM 0 H CYS A 25 4.823 -6.342 7.906 1.00 0.00 H new ATOM 0 HA CYS A 25 3.543 -4.250 9.428 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.872 -6.116 9.718 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.890 -4.649 10.677 1.00 0.00 H new ATOM 0 HG CYS A 25 4.860 -6.733 12.279 1.00 0.00 H new ATOM 358 N VAL A 26 4.930 -2.225 9.038 1.00 0.00 N ATOM 359 CA VAL A 26 5.630 -1.000 8.671 1.00 0.00 C ATOM 360 C VAL A 26 5.714 -0.040 9.853 1.00 0.00 C ATOM 361 O VAL A 26 5.035 -0.223 10.864 1.00 0.00 O ATOM 362 CB VAL A 26 4.937 -0.288 7.494 1.00 0.00 C ATOM 363 CG1 VAL A 26 4.817 -1.224 6.301 1.00 0.00 C ATOM 364 CG2 VAL A 26 3.570 0.230 7.915 1.00 0.00 C ATOM 0 H VAL A 26 4.135 -2.086 9.661 1.00 0.00 H new ATOM 0 HA VAL A 26 6.637 -1.289 8.369 1.00 0.00 H new ATOM 0 HB VAL A 26 5.547 0.565 7.197 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.325 -0.704 5.479 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.811 -1.542 5.986 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.229 -2.098 6.582 1.00 0.00 H new ATOM 0 HG21 VAL A 26 3.095 0.730 7.071 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.949 -0.605 8.239 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.686 0.936 8.737 1.00 0.00 H new ATOM 374 N SER A 27 6.550 0.984 9.718 1.00 0.00 N ATOM 375 CA SER A 27 6.725 1.972 10.776 1.00 0.00 C ATOM 376 C SER A 27 6.804 3.381 10.197 1.00 0.00 C ATOM 377 O SER A 27 7.197 3.568 9.045 1.00 0.00 O ATOM 378 CB SER A 27 7.990 1.668 11.582 1.00 0.00 C ATOM 379 OG SER A 27 7.852 2.095 12.927 1.00 0.00 O ATOM 0 H SER A 27 7.117 1.151 8.887 1.00 0.00 H new ATOM 0 HA SER A 27 5.859 1.918 11.436 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.193 0.597 11.556 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.845 2.166 11.125 1.00 0.00 H new ATOM 0 HG SER A 27 7.082 2.696 13.002 1.00 0.00 H new ATOM 385 N GLN A 28 6.427 4.368 11.003 1.00 0.00 N ATOM 386 CA GLN A 28 6.454 5.760 10.570 1.00 0.00 C ATOM 387 C GLN A 28 7.794 6.104 9.928 1.00 0.00 C ATOM 388 O GLN A 28 8.853 5.831 10.492 1.00 0.00 O ATOM 389 CB GLN A 28 6.190 6.690 11.756 1.00 0.00 C ATOM 390 CG GLN A 28 6.546 8.142 11.481 1.00 0.00 C ATOM 391 CD GLN A 28 7.987 8.464 11.823 1.00 0.00 C ATOM 392 OE1 GLN A 28 8.898 8.193 11.040 1.00 0.00 O ATOM 393 NE2 GLN A 28 8.202 9.046 12.997 1.00 0.00 N ATOM 0 H GLN A 28 6.099 4.230 11.959 1.00 0.00 H new ATOM 0 HA GLN A 28 5.669 5.899 9.827 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.136 6.628 12.028 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.762 6.341 12.615 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.368 8.363 10.428 1.00 0.00 H new ATOM 0 HG3 GLN A 28 5.886 8.790 12.058 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.417 9.253 13.615 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.152 9.286 13.281 1.00 0.00 H new ATOM 402 N GLY A 29 7.740 6.706 8.743 1.00 0.00 N ATOM 403 CA GLY A 29 8.956 7.077 8.044 1.00 0.00 C ATOM 404 C GLY A 29 9.184 6.246 6.797 1.00 0.00 C ATOM 405 O GLY A 29 9.564 6.774 5.753 1.00 0.00 O ATOM 0 H GLY A 29 6.876 6.943 8.255 1.00 0.00 H new ATOM 0 HA2 GLY A 29 8.907 8.131 7.771 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.807 6.961 8.715 1.00 0.00 H new ATOM 409 N GLU A 30 8.954 4.941 6.908 1.00 0.00 N ATOM 410 CA GLU A 30 9.140 4.035 5.780 1.00 0.00 C ATOM 411 C GLU A 30 8.564 4.634 4.500 1.00 0.00 C ATOM 412 O GLU A 30 7.618 5.420 4.540 1.00 0.00 O ATOM 413 CB GLU A 30 8.479 2.685 6.067 1.00 0.00 C ATOM 414 CG GLU A 30 9.331 1.758 6.917 1.00 0.00 C ATOM 415 CD GLU A 30 9.078 0.294 6.616 1.00 0.00 C ATOM 416 OE1 GLU A 30 8.811 -0.032 5.441 1.00 0.00 O ATOM 417 OE2 GLU A 30 9.146 -0.526 7.556 1.00 0.00 O ATOM 0 H GLU A 30 8.639 4.488 7.766 1.00 0.00 H new ATOM 0 HA GLU A 30 10.211 3.885 5.640 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.528 2.856 6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 30 8.254 2.192 5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.384 1.983 6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.128 1.949 7.971 1.00 0.00 H new ATOM 424 N VAL A 31 9.143 4.257 3.365 1.00 0.00 N ATOM 425 CA VAL A 31 8.689 4.755 2.072 1.00 0.00 C ATOM 426 C VAL A 31 8.333 3.607 1.134 1.00 0.00 C ATOM 427 O VAL A 31 9.207 2.864 0.686 1.00 0.00 O ATOM 428 CB VAL A 31 9.759 5.638 1.403 1.00 0.00 C ATOM 429 CG1 VAL A 31 9.250 6.180 0.076 1.00 0.00 C ATOM 430 CG2 VAL A 31 10.170 6.772 2.330 1.00 0.00 C ATOM 0 H VAL A 31 9.928 3.608 3.314 1.00 0.00 H new ATOM 0 HA VAL A 31 7.799 5.355 2.260 1.00 0.00 H new ATOM 0 HB VAL A 31 10.639 5.026 1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.019 6.802 -0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.011 5.350 -0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.355 6.778 0.247 1.00 0.00 H new ATOM 0 HG21 VAL A 31 10.927 7.386 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.300 7.386 2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 31 10.579 6.358 3.252 1.00 0.00 H new ATOM 440 N VAL A 32 7.044 3.467 0.841 1.00 0.00 N ATOM 441 CA VAL A 32 6.572 2.410 -0.045 1.00 0.00 C ATOM 442 C VAL A 32 5.943 2.990 -1.306 1.00 0.00 C ATOM 443 O VAL A 32 5.913 4.206 -1.493 1.00 0.00 O ATOM 444 CB VAL A 32 5.544 1.505 0.659 1.00 0.00 C ATOM 445 CG1 VAL A 32 6.214 0.681 1.748 1.00 0.00 C ATOM 446 CG2 VAL A 32 4.406 2.337 1.231 1.00 0.00 C ATOM 0 H VAL A 32 6.308 4.073 1.204 1.00 0.00 H new ATOM 0 HA VAL A 32 7.443 1.814 -0.318 1.00 0.00 H new ATOM 0 HB VAL A 32 5.127 0.818 -0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.472 0.048 2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.990 0.056 1.306 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.661 1.348 2.486 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.689 1.682 1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.804 3.050 1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.909 2.877 0.425 1.00 0.00 H new ATOM 456 N GLN A 33 5.441 2.112 -2.169 1.00 0.00 N ATOM 457 CA GLN A 33 4.812 2.538 -3.413 1.00 0.00 C ATOM 458 C GLN A 33 3.442 1.889 -3.581 1.00 0.00 C ATOM 459 O GLN A 33 3.329 0.666 -3.668 1.00 0.00 O ATOM 460 CB GLN A 33 5.704 2.189 -4.606 1.00 0.00 C ATOM 461 CG GLN A 33 6.701 3.281 -4.960 1.00 0.00 C ATOM 462 CD GLN A 33 7.722 2.829 -5.985 1.00 0.00 C ATOM 463 OE1 GLN A 33 7.528 1.824 -6.670 1.00 0.00 O ATOM 464 NE2 GLN A 33 8.818 3.571 -6.096 1.00 0.00 N ATOM 0 H GLN A 33 5.458 1.102 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 33 4.679 3.619 -3.371 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.247 1.270 -4.386 1.00 0.00 H new ATOM 0 HB3 GLN A 33 5.075 1.988 -5.473 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.164 4.147 -5.346 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.218 3.603 -4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.937 4.396 -5.508 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.540 3.316 -6.769 1.00 0.00 H new ATOM 473 N VAL A 34 2.402 2.716 -3.625 1.00 0.00 N ATOM 474 CA VAL A 34 1.039 2.223 -3.783 1.00 0.00 C ATOM 475 C VAL A 34 0.847 1.566 -5.146 1.00 0.00 C ATOM 476 O VAL A 34 1.448 1.982 -6.138 1.00 0.00 O ATOM 477 CB VAL A 34 0.010 3.357 -3.622 1.00 0.00 C ATOM 478 CG1 VAL A 34 -1.400 2.835 -3.855 1.00 0.00 C ATOM 479 CG2 VAL A 34 0.131 3.994 -2.246 1.00 0.00 C ATOM 0 H VAL A 34 2.478 3.731 -3.553 1.00 0.00 H new ATOM 0 HA VAL A 34 0.877 1.482 -3.000 1.00 0.00 H new ATOM 0 HB VAL A 34 0.217 4.122 -4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.114 3.650 -3.737 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.476 2.429 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.622 2.051 -3.131 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.604 4.793 -2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.049 3.241 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.133 4.405 -2.122 1.00 0.00 H new ATOM 489 N LEU A 35 0.005 0.540 -5.188 1.00 0.00 N ATOM 490 CA LEU A 35 -0.268 -0.175 -6.430 1.00 0.00 C ATOM 491 C LEU A 35 -1.754 -0.129 -6.769 1.00 0.00 C ATOM 492 O LEU A 35 -2.132 -0.014 -7.935 1.00 0.00 O ATOM 493 CB LEU A 35 0.196 -1.628 -6.318 1.00 0.00 C ATOM 494 CG LEU A 35 1.673 -1.837 -5.979 1.00 0.00 C ATOM 495 CD1 LEU A 35 2.010 -3.320 -5.951 1.00 0.00 C ATOM 496 CD2 LEU A 35 2.557 -1.106 -6.979 1.00 0.00 C ATOM 0 H LEU A 35 -0.501 0.184 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 35 0.284 0.316 -7.231 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.405 -2.122 -5.555 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.014 -2.129 -7.263 1.00 0.00 H new ATOM 0 HG LEU A 35 1.861 -1.425 -4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.065 -3.449 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.401 -3.817 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.806 -3.758 -6.928 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.605 -1.265 -6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.366 -1.489 -7.981 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.334 -0.039 -6.950 1.00 0.00 H new ATOM 508 N ALA A 36 -2.594 -0.218 -5.742 1.00 0.00 N ATOM 509 CA ALA A 36 -4.038 -0.182 -5.931 1.00 0.00 C ATOM 510 C ALA A 36 -4.766 -0.122 -4.592 1.00 0.00 C ATOM 511 O ALA A 36 -4.138 -0.110 -3.533 1.00 0.00 O ATOM 512 CB ALA A 36 -4.497 -1.393 -6.729 1.00 0.00 C ATOM 0 H ALA A 36 -2.298 -0.316 -4.771 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.283 0.721 -6.489 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -5.578 -1.352 -6.862 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.011 -1.391 -7.705 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.231 -2.304 -6.193 1.00 0.00 H new ATOM 518 N VAL A 37 -6.093 -0.085 -4.646 1.00 0.00 N ATOM 519 CA VAL A 37 -6.906 -0.027 -3.437 1.00 0.00 C ATOM 520 C VAL A 37 -7.781 -1.268 -3.303 1.00 0.00 C ATOM 521 O VAL A 37 -8.246 -1.822 -4.298 1.00 0.00 O ATOM 522 CB VAL A 37 -7.805 1.225 -3.424 1.00 0.00 C ATOM 523 CG1 VAL A 37 -8.793 1.160 -2.270 1.00 0.00 C ATOM 524 CG2 VAL A 37 -6.959 2.486 -3.343 1.00 0.00 C ATOM 0 H VAL A 37 -6.628 -0.094 -5.514 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.216 0.021 -2.594 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.372 1.255 -4.354 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.419 2.052 -2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -9.420 0.275 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.248 1.106 -1.327 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -7.609 3.361 -3.335 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.365 2.467 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -6.296 2.535 -4.207 1.00 0.00 H new ATOM 534 N ASN A 38 -8.001 -1.700 -2.065 1.00 0.00 N ATOM 535 CA ASN A 38 -8.820 -2.877 -1.800 1.00 0.00 C ATOM 536 C ASN A 38 -10.188 -2.476 -1.257 1.00 0.00 C ATOM 537 O ASN A 38 -10.378 -1.350 -0.797 1.00 0.00 O ATOM 538 CB ASN A 38 -8.115 -3.801 -0.806 1.00 0.00 C ATOM 539 CG ASN A 38 -8.975 -4.984 -0.406 1.00 0.00 C ATOM 540 OD1 ASN A 38 -9.718 -5.530 -1.223 1.00 0.00 O ATOM 541 ND2 ASN A 38 -8.879 -5.386 0.856 1.00 0.00 N ATOM 0 H ASN A 38 -7.623 -1.252 -1.230 1.00 0.00 H new ATOM 0 HA ASN A 38 -8.964 -3.409 -2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -7.186 -4.163 -1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -7.845 -3.234 0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -9.434 -6.177 1.183 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -8.250 -4.904 1.498 1.00 0.00 H new ATOM 548 N GLN A 39 -11.136 -3.405 -1.312 1.00 0.00 N ATOM 549 CA GLN A 39 -12.487 -3.149 -0.825 1.00 0.00 C ATOM 550 C GLN A 39 -12.485 -2.903 0.680 1.00 0.00 C ATOM 551 O GLN A 39 -13.420 -2.315 1.223 1.00 0.00 O ATOM 552 CB GLN A 39 -13.405 -4.325 -1.160 1.00 0.00 C ATOM 553 CG GLN A 39 -13.497 -4.620 -2.649 1.00 0.00 C ATOM 554 CD GLN A 39 -14.281 -3.567 -3.405 1.00 0.00 C ATOM 555 OE1 GLN A 39 -13.981 -2.375 -3.324 1.00 0.00 O ATOM 556 NE2 GLN A 39 -15.293 -4.001 -4.147 1.00 0.00 N ATOM 0 H GLN A 39 -10.994 -4.342 -1.689 1.00 0.00 H new ATOM 0 HA GLN A 39 -12.861 -2.253 -1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.045 -5.215 -0.643 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -14.404 -4.116 -0.777 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -12.492 -4.687 -3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -13.968 -5.592 -2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.507 -4.998 -4.185 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -15.857 -3.338 -4.679 1.00 0.00 H new ATOM 565 N GLN A 40 -11.429 -3.357 1.348 1.00 0.00 N ATOM 566 CA GLN A 40 -11.307 -3.186 2.791 1.00 0.00 C ATOM 567 C GLN A 40 -10.668 -1.843 3.128 1.00 0.00 C ATOM 568 O GLN A 40 -10.111 -1.664 4.211 1.00 0.00 O ATOM 569 CB GLN A 40 -10.480 -4.324 3.392 1.00 0.00 C ATOM 570 CG GLN A 40 -11.236 -5.638 3.493 1.00 0.00 C ATOM 571 CD GLN A 40 -10.366 -6.776 3.990 1.00 0.00 C ATOM 572 OE1 GLN A 40 -9.471 -7.242 3.284 1.00 0.00 O ATOM 573 NE2 GLN A 40 -10.625 -7.230 5.210 1.00 0.00 N ATOM 0 H GLN A 40 -10.646 -3.846 0.913 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.309 -3.208 3.221 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -9.588 -4.474 2.784 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -10.143 -4.031 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -12.084 -5.514 4.166 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -11.641 -5.896 2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.376 -6.814 5.760 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.073 -7.995 5.597 1.00 0.00 H new ATOM 582 N ASN A 41 -10.751 -0.902 2.193 1.00 0.00 N ATOM 583 CA ASN A 41 -10.179 0.425 2.392 1.00 0.00 C ATOM 584 C ASN A 41 -8.670 0.342 2.597 1.00 0.00 C ATOM 585 O ASN A 41 -8.095 1.109 3.369 1.00 0.00 O ATOM 586 CB ASN A 41 -10.832 1.110 3.594 1.00 0.00 C ATOM 587 CG ASN A 41 -12.267 1.515 3.320 1.00 0.00 C ATOM 588 OD1 ASN A 41 -12.527 2.580 2.759 1.00 0.00 O ATOM 589 ND2 ASN A 41 -13.208 0.666 3.715 1.00 0.00 N ATOM 0 H ASN A 41 -11.208 -1.033 1.291 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.374 1.015 1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.805 0.437 4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.253 1.993 3.864 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -14.192 0.885 3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.947 -0.206 4.176 1.00 0.00 H new ATOM 596 N MET A 42 -8.034 -0.595 1.900 1.00 0.00 N ATOM 597 CA MET A 42 -6.591 -0.777 2.005 1.00 0.00 C ATOM 598 C MET A 42 -5.899 -0.395 0.700 1.00 0.00 C ATOM 599 O MET A 42 -6.555 -0.153 -0.314 1.00 0.00 O ATOM 600 CB MET A 42 -6.263 -2.227 2.364 1.00 0.00 C ATOM 601 CG MET A 42 -6.949 -2.709 3.632 1.00 0.00 C ATOM 602 SD MET A 42 -6.078 -2.206 5.128 1.00 0.00 S ATOM 603 CE MET A 42 -4.466 -2.933 4.842 1.00 0.00 C ATOM 0 H MET A 42 -8.495 -1.239 1.257 1.00 0.00 H new ATOM 0 HA MET A 42 -6.224 -0.123 2.796 1.00 0.00 H new ATOM 0 HB2 MET A 42 -6.554 -2.873 1.535 1.00 0.00 H new ATOM 0 HB3 MET A 42 -5.184 -2.328 2.483 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.967 -2.319 3.660 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.025 -3.796 3.609 1.00 0.00 H new ATOM 0 HE1 MET A 42 -3.863 -2.848 5.746 1.00 0.00 H new ATOM 0 HE2 MET A 42 -4.582 -3.985 4.581 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.970 -2.409 4.025 1.00 0.00 H new ATOM 613 N CYS A 43 -4.572 -0.342 0.733 1.00 0.00 N ATOM 614 CA CYS A 43 -3.791 0.012 -0.447 1.00 0.00 C ATOM 615 C CYS A 43 -2.611 -0.938 -0.623 1.00 0.00 C ATOM 616 O CYS A 43 -1.798 -1.110 0.286 1.00 0.00 O ATOM 617 CB CYS A 43 -3.290 1.453 -0.340 1.00 0.00 C ATOM 618 SG CYS A 43 -4.422 2.681 -1.032 1.00 0.00 S ATOM 0 H CYS A 43 -4.014 -0.540 1.564 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.438 -0.076 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.113 1.688 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.330 1.531 -0.850 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.613 2.498 -0.543 1.00 0.00 H new ATOM 624 N LEU A 44 -2.524 -1.554 -1.797 1.00 0.00 N ATOM 625 CA LEU A 44 -1.444 -2.489 -2.092 1.00 0.00 C ATOM 626 C LEU A 44 -0.132 -1.748 -2.327 1.00 0.00 C ATOM 627 O LEU A 44 0.120 -1.239 -3.419 1.00 0.00 O ATOM 628 CB LEU A 44 -1.794 -3.331 -3.320 1.00 0.00 C ATOM 629 CG LEU A 44 -0.823 -4.465 -3.655 1.00 0.00 C ATOM 630 CD1 LEU A 44 -0.636 -5.379 -2.454 1.00 0.00 C ATOM 631 CD2 LEU A 44 -1.321 -5.255 -4.857 1.00 0.00 C ATOM 0 H LEU A 44 -3.188 -1.423 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.320 -3.146 -1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.785 -3.760 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.860 -2.669 -4.183 1.00 0.00 H new ATOM 0 HG LEU A 44 0.143 -4.029 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.058 -6.180 -2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.235 -4.805 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.597 -5.808 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.618 -6.058 -5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.299 -5.681 -4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.403 -4.593 -5.719 1.00 0.00 H new ATOM 643 N VAL A 45 0.703 -1.692 -1.294 1.00 0.00 N ATOM 644 CA VAL A 45 1.992 -1.017 -1.388 1.00 0.00 C ATOM 645 C VAL A 45 3.137 -2.022 -1.448 1.00 0.00 C ATOM 646 O VAL A 45 3.106 -3.054 -0.778 1.00 0.00 O ATOM 647 CB VAL A 45 2.218 -0.070 -0.194 1.00 0.00 C ATOM 648 CG1 VAL A 45 1.184 1.046 -0.196 1.00 0.00 C ATOM 649 CG2 VAL A 45 2.177 -0.844 1.114 1.00 0.00 C ATOM 0 H VAL A 45 0.510 -2.106 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 45 1.976 -0.433 -2.308 1.00 0.00 H new ATOM 0 HB VAL A 45 3.205 0.382 -0.291 1.00 0.00 H new ATOM 0 HG11 VAL A 45 1.359 1.705 0.654 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.267 1.617 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.185 0.616 -0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.338 -0.160 1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 45 1.205 -1.324 1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.959 -1.604 1.112 1.00 0.00 H new ATOM 659 N TYR A 46 4.145 -1.714 -2.256 1.00 0.00 N ATOM 660 CA TYR A 46 5.300 -2.591 -2.405 1.00 0.00 C ATOM 661 C TYR A 46 6.439 -2.154 -1.490 1.00 0.00 C ATOM 662 O TYR A 46 7.046 -1.103 -1.696 1.00 0.00 O ATOM 663 CB TYR A 46 5.774 -2.601 -3.860 1.00 0.00 C ATOM 664 CG TYR A 46 6.970 -3.495 -4.101 1.00 0.00 C ATOM 665 CD1 TYR A 46 8.240 -3.119 -3.682 1.00 0.00 C ATOM 666 CD2 TYR A 46 6.828 -4.717 -4.747 1.00 0.00 C ATOM 667 CE1 TYR A 46 9.334 -3.932 -3.901 1.00 0.00 C ATOM 668 CE2 TYR A 46 7.917 -5.538 -4.969 1.00 0.00 C ATOM 669 CZ TYR A 46 9.168 -5.141 -4.544 1.00 0.00 C ATOM 670 OH TYR A 46 10.256 -5.955 -4.763 1.00 0.00 O ATOM 0 H TYR A 46 4.186 -0.864 -2.818 1.00 0.00 H new ATOM 0 HA TYR A 46 4.998 -3.599 -2.121 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.953 -2.927 -4.499 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.026 -1.583 -4.158 1.00 0.00 H new ATOM 0 HD1 TYR A 46 8.374 -2.174 -3.176 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.850 -5.030 -5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.315 -3.623 -3.571 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.790 -6.485 -5.472 1.00 0.00 H new ATOM 0 HH TYR A 46 9.968 -6.769 -5.226 1.00 0.00 H new ATOM 680 N GLN A 47 6.724 -2.968 -0.479 1.00 0.00 N ATOM 681 CA GLN A 47 7.791 -2.666 0.468 1.00 0.00 C ATOM 682 C GLN A 47 9.108 -3.292 0.023 1.00 0.00 C ATOM 683 O GLN A 47 9.279 -4.512 0.037 1.00 0.00 O ATOM 684 CB GLN A 47 7.419 -3.168 1.864 1.00 0.00 C ATOM 685 CG GLN A 47 8.607 -3.285 2.805 1.00 0.00 C ATOM 686 CD GLN A 47 8.193 -3.355 4.262 1.00 0.00 C ATOM 687 OE1 GLN A 47 7.475 -2.338 4.723 1.00 0.00 O flip ATOM 688 NE2 GLN A 47 8.516 -4.312 4.966 1.00 0.00 N flip ATOM 0 H GLN A 47 6.231 -3.842 -0.294 1.00 0.00 H new ATOM 0 HA GLN A 47 7.918 -1.584 0.501 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.685 -2.491 2.301 1.00 0.00 H new ATOM 0 HB3 GLN A 47 6.939 -4.143 1.775 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.180 -4.177 2.551 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.267 -2.430 2.659 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.069 -5.073 4.570 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.231 -4.344 5.945 1.00 0.00 H new ATOM 697 N PRO A 48 10.062 -2.441 -0.381 1.00 0.00 N ATOM 698 CA PRO A 48 11.381 -2.889 -0.838 1.00 0.00 C ATOM 699 C PRO A 48 12.228 -3.452 0.299 1.00 0.00 C ATOM 700 O PRO A 48 11.961 -3.191 1.472 1.00 0.00 O ATOM 701 CB PRO A 48 12.016 -1.613 -1.396 1.00 0.00 C ATOM 702 CG PRO A 48 11.332 -0.503 -0.674 1.00 0.00 C ATOM 703 CD PRO A 48 9.927 -0.975 -0.424 1.00 0.00 C ATOM 0 HA PRO A 48 11.307 -3.698 -1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.092 -1.596 -1.220 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.868 -1.535 -2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 48 11.840 -0.276 0.263 1.00 0.00 H new ATOM 0 HG3 PRO A 48 11.337 0.411 -1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 48 9.531 -0.580 0.512 1.00 0.00 H new ATOM 0 HD3 PRO A 48 9.249 -0.657 -1.216 1.00 0.00 H new ATOM 711 N ALA A 49 13.249 -4.224 -0.056 1.00 0.00 N ATOM 712 CA ALA A 49 14.136 -4.821 0.934 1.00 0.00 C ATOM 713 C ALA A 49 14.429 -3.844 2.069 1.00 0.00 C ATOM 714 O ALA A 49 14.724 -2.673 1.832 1.00 0.00 O ATOM 715 CB ALA A 49 15.432 -5.273 0.278 1.00 0.00 C ATOM 0 H ALA A 49 13.483 -4.451 -1.023 1.00 0.00 H new ATOM 0 HA ALA A 49 13.633 -5.690 1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 49 16.085 -5.717 1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 49 15.211 -6.011 -0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 49 15.930 -4.415 -0.174 1.00 0.00 H new ATOM 787 N ALA A 55 12.379 -7.508 0.379 1.00 0.00 N ATOM 788 CA ALA A 55 11.418 -7.058 -0.621 1.00 0.00 C ATOM 789 C ALA A 55 10.149 -7.903 -0.582 1.00 0.00 C ATOM 790 O ALA A 55 10.199 -9.123 -0.739 1.00 0.00 O ATOM 791 CB ALA A 55 12.041 -7.102 -2.009 1.00 0.00 C ATOM 0 HA ALA A 55 11.145 -6.028 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.312 -6.763 -2.746 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.914 -6.451 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.343 -8.124 -2.240 1.00 0.00 H new ATOM 797 N ALA A 56 9.013 -7.247 -0.370 1.00 0.00 N ATOM 798 CA ALA A 56 7.731 -7.938 -0.311 1.00 0.00 C ATOM 799 C ALA A 56 6.573 -6.963 -0.500 1.00 0.00 C ATOM 800 O ALA A 56 6.651 -5.807 -0.087 1.00 0.00 O ATOM 801 CB ALA A 56 7.591 -8.678 1.011 1.00 0.00 C ATOM 0 H ALA A 56 8.954 -6.238 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 56 7.698 -8.662 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.629 -9.190 1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.394 -9.409 1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.650 -7.966 1.834 1.00 0.00 H new ATOM 807 N GLU A 57 5.502 -7.439 -1.126 1.00 0.00 N ATOM 808 CA GLU A 57 4.329 -6.608 -1.370 1.00 0.00 C ATOM 809 C GLU A 57 3.257 -6.856 -0.313 1.00 0.00 C ATOM 810 O GLU A 57 2.791 -7.981 -0.138 1.00 0.00 O ATOM 811 CB GLU A 57 3.761 -6.885 -2.764 1.00 0.00 C ATOM 812 CG GLU A 57 3.072 -5.685 -3.391 1.00 0.00 C ATOM 813 CD GLU A 57 2.565 -5.968 -4.791 1.00 0.00 C ATOM 814 OE1 GLU A 57 1.476 -6.565 -4.919 1.00 0.00 O ATOM 815 OE2 GLU A 57 3.259 -5.593 -5.760 1.00 0.00 O ATOM 0 H GLU A 57 5.422 -8.395 -1.473 1.00 0.00 H new ATOM 0 HA GLU A 57 4.637 -5.564 -1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.570 -7.212 -3.418 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.050 -7.709 -2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 57 2.236 -5.381 -2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.768 -4.847 -3.424 1.00 0.00 H new ATOM 822 N GLY A 58 2.870 -5.795 0.390 1.00 0.00 N ATOM 823 CA GLY A 58 1.857 -5.918 1.421 1.00 0.00 C ATOM 824 C GLY A 58 0.832 -4.802 1.364 1.00 0.00 C ATOM 825 O GLY A 58 1.119 -3.713 0.866 1.00 0.00 O ATOM 0 H GLY A 58 3.240 -4.853 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 58 1.351 -6.878 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 58 2.337 -5.916 2.400 1.00 0.00 H new ATOM 829 N TRP A 59 -0.364 -5.074 1.872 1.00 0.00 N ATOM 830 CA TRP A 59 -1.435 -4.083 1.874 1.00 0.00 C ATOM 831 C TRP A 59 -1.409 -3.256 3.155 1.00 0.00 C ATOM 832 O TRP A 59 -1.207 -3.789 4.246 1.00 0.00 O ATOM 833 CB TRP A 59 -2.794 -4.771 1.725 1.00 0.00 C ATOM 834 CG TRP A 59 -3.003 -5.385 0.374 1.00 0.00 C ATOM 835 CD1 TRP A 59 -2.505 -6.577 -0.071 1.00 0.00 C ATOM 836 CD2 TRP A 59 -3.764 -4.837 -0.708 1.00 0.00 C ATOM 837 NE1 TRP A 59 -2.910 -6.802 -1.364 1.00 0.00 N ATOM 838 CE2 TRP A 59 -3.684 -5.751 -1.778 1.00 0.00 C ATOM 839 CE3 TRP A 59 -4.506 -3.665 -0.877 1.00 0.00 C ATOM 840 CZ2 TRP A 59 -4.318 -5.526 -2.997 1.00 0.00 C ATOM 841 CZ3 TRP A 59 -5.134 -3.444 -2.088 1.00 0.00 C ATOM 842 CH2 TRP A 59 -5.038 -4.370 -3.135 1.00 0.00 C ATOM 0 H TRP A 59 -0.617 -5.971 2.287 1.00 0.00 H new ATOM 0 HA TRP A 59 -1.279 -3.414 1.028 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -2.887 -5.545 2.487 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -3.584 -4.044 1.912 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -1.884 -7.244 0.509 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -2.673 -7.620 -1.925 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -4.587 -2.945 -0.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -4.244 -6.238 -3.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -5.709 -2.541 -2.230 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -5.542 -4.168 -4.069 1.00 0.00 H new ATOM 853 N VAL A 60 -1.614 -1.950 3.015 1.00 0.00 N ATOM 854 CA VAL A 60 -1.615 -1.049 4.161 1.00 0.00 C ATOM 855 C VAL A 60 -2.680 0.031 4.011 1.00 0.00 C ATOM 856 O VAL A 60 -3.036 0.437 2.904 1.00 0.00 O ATOM 857 CB VAL A 60 -0.241 -0.378 4.348 1.00 0.00 C ATOM 858 CG1 VAL A 60 0.874 -1.408 4.259 1.00 0.00 C ATOM 859 CG2 VAL A 60 -0.044 0.725 3.319 1.00 0.00 C ATOM 0 H VAL A 60 -1.782 -1.492 2.119 1.00 0.00 H new ATOM 0 HA VAL A 60 -1.838 -1.655 5.039 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.207 0.072 5.340 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.837 -0.915 4.394 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.739 -2.159 5.038 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.847 -1.890 3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 60 0.932 1.189 3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.098 0.301 2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.824 1.477 3.437 1.00 0.00 H new ATOM 869 N PRO A 61 -3.204 0.508 5.150 1.00 0.00 N ATOM 870 CA PRO A 61 -4.236 1.549 5.171 1.00 0.00 C ATOM 871 C PRO A 61 -3.699 2.907 4.733 1.00 0.00 C ATOM 872 O PRO A 61 -2.817 3.473 5.377 1.00 0.00 O ATOM 873 CB PRO A 61 -4.666 1.591 6.640 1.00 0.00 C ATOM 874 CG PRO A 61 -3.485 1.087 7.395 1.00 0.00 C ATOM 875 CD PRO A 61 -2.828 0.069 6.504 1.00 0.00 C ATOM 0 HA PRO A 61 -5.050 1.330 4.480 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.929 2.603 6.947 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.543 0.967 6.814 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -2.798 1.899 7.632 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -3.789 0.639 8.341 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.746 0.057 6.637 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.186 -0.939 6.714 1.00 0.00 H new ATOM 883 N GLY A 62 -4.239 3.425 3.634 1.00 0.00 N ATOM 884 CA GLY A 62 -3.801 4.714 3.130 1.00 0.00 C ATOM 885 C GLY A 62 -3.754 5.774 4.212 1.00 0.00 C ATOM 886 O GLY A 62 -3.107 6.809 4.049 1.00 0.00 O ATOM 0 H GLY A 62 -4.971 2.976 3.084 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.812 4.609 2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.475 5.038 2.337 1.00 0.00 H new ATOM 890 N SER A 63 -4.442 5.518 5.320 1.00 0.00 N ATOM 891 CA SER A 63 -4.480 6.462 6.431 1.00 0.00 C ATOM 892 C SER A 63 -3.079 6.716 6.977 1.00 0.00 C ATOM 893 O SER A 63 -2.749 7.833 7.375 1.00 0.00 O ATOM 894 CB SER A 63 -5.386 5.933 7.545 1.00 0.00 C ATOM 895 OG SER A 63 -5.954 6.998 8.289 1.00 0.00 O ATOM 0 H SER A 63 -4.980 4.665 5.472 1.00 0.00 H new ATOM 0 HA SER A 63 -4.882 7.405 6.061 1.00 0.00 H new ATOM 0 HB2 SER A 63 -6.179 5.323 7.114 1.00 0.00 H new ATOM 0 HB3 SER A 63 -4.812 5.287 8.209 1.00 0.00 H new ATOM 0 HG SER A 63 -6.530 6.634 8.993 1.00 0.00 H new ATOM 901 N ILE A 64 -2.258 5.671 6.991 1.00 0.00 N ATOM 902 CA ILE A 64 -0.892 5.780 7.487 1.00 0.00 C ATOM 903 C ILE A 64 0.082 6.079 6.352 1.00 0.00 C ATOM 904 O ILE A 64 1.245 5.675 6.395 1.00 0.00 O ATOM 905 CB ILE A 64 -0.448 4.491 8.203 1.00 0.00 C ATOM 906 CG1 ILE A 64 -0.294 3.349 7.197 1.00 0.00 C ATOM 907 CG2 ILE A 64 -1.447 4.117 9.288 1.00 0.00 C ATOM 908 CD1 ILE A 64 0.486 2.170 7.735 1.00 0.00 C ATOM 0 H ILE A 64 -2.515 4.740 6.665 1.00 0.00 H new ATOM 0 HA ILE A 64 -0.880 6.604 8.200 1.00 0.00 H new ATOM 0 HB ILE A 64 0.520 4.669 8.672 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.284 3.010 6.890 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.204 3.727 6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.119 3.204 9.785 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.511 4.924 10.018 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -2.427 3.954 8.840 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.555 1.399 6.968 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.488 2.494 8.015 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.023 1.766 8.610 1.00 0.00 H new ATOM 920 N LEU A 65 -0.399 6.790 5.339 1.00 0.00 N ATOM 921 CA LEU A 65 0.429 7.145 4.192 1.00 0.00 C ATOM 922 C LEU A 65 0.278 8.624 3.848 1.00 0.00 C ATOM 923 O LEU A 65 -0.757 9.231 4.119 1.00 0.00 O ATOM 924 CB LEU A 65 0.055 6.288 2.982 1.00 0.00 C ATOM 925 CG LEU A 65 0.275 4.782 3.133 1.00 0.00 C ATOM 926 CD1 LEU A 65 -0.233 4.043 1.905 1.00 0.00 C ATOM 927 CD2 LEU A 65 1.747 4.479 3.369 1.00 0.00 C ATOM 0 H LEU A 65 -1.359 7.132 5.288 1.00 0.00 H new ATOM 0 HA LEU A 65 1.470 6.956 4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -0.996 6.460 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.631 6.635 2.124 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.290 4.437 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.068 2.973 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -1.299 4.234 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.303 4.392 1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.885 3.403 3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.333 4.839 2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.080 4.978 4.279 1.00 0.00 H new ATOM 939 N ALA A 66 1.316 9.196 3.247 1.00 0.00 N ATOM 940 CA ALA A 66 1.297 10.601 2.862 1.00 0.00 C ATOM 941 C ALA A 66 1.985 10.812 1.518 1.00 0.00 C ATOM 942 O ALA A 66 2.874 10.057 1.123 1.00 0.00 O ATOM 943 CB ALA A 66 1.961 11.452 3.935 1.00 0.00 C ATOM 0 H ALA A 66 2.181 8.707 3.016 1.00 0.00 H new ATOM 0 HA ALA A 66 0.256 10.909 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.939 12.499 3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.425 11.334 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.995 11.133 4.064 1.00 0.00 H new ATOM 949 N PRO A 67 1.565 11.861 0.795 1.00 0.00 N ATOM 950 CA PRO A 67 2.127 12.195 -0.517 1.00 0.00 C ATOM 951 C PRO A 67 3.559 12.710 -0.420 1.00 0.00 C ATOM 952 O PRO A 67 3.788 13.903 -0.223 1.00 0.00 O ATOM 953 CB PRO A 67 1.196 13.295 -1.032 1.00 0.00 C ATOM 954 CG PRO A 67 0.624 13.913 0.197 1.00 0.00 C ATOM 955 CD PRO A 67 0.509 12.803 1.204 1.00 0.00 C ATOM 0 HA PRO A 67 2.182 11.324 -1.171 1.00 0.00 H new ATOM 0 HB2 PRO A 67 1.741 14.028 -1.627 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.413 12.885 -1.670 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.267 14.711 0.568 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.350 14.357 -0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 67 0.665 13.165 2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.476 12.338 1.179 1.00 0.00 H new ATOM 963 N PHE A 68 4.520 11.803 -0.559 1.00 0.00 N ATOM 964 CA PHE A 68 5.930 12.166 -0.487 1.00 0.00 C ATOM 965 C PHE A 68 6.319 13.072 -1.651 1.00 0.00 C ATOM 966 O PHE A 68 5.624 13.131 -2.665 1.00 0.00 O ATOM 967 CB PHE A 68 6.803 10.909 -0.491 1.00 0.00 C ATOM 968 CG PHE A 68 8.263 11.192 -0.278 1.00 0.00 C ATOM 969 CD1 PHE A 68 8.700 11.817 0.879 1.00 0.00 C ATOM 970 CD2 PHE A 68 9.198 10.834 -1.236 1.00 0.00 C ATOM 971 CE1 PHE A 68 10.042 12.079 1.078 1.00 0.00 C ATOM 972 CE2 PHE A 68 10.542 11.093 -1.042 1.00 0.00 C ATOM 973 CZ PHE A 68 10.964 11.717 0.116 1.00 0.00 C ATOM 0 H PHE A 68 4.348 10.811 -0.722 1.00 0.00 H new ATOM 0 HA PHE A 68 6.092 12.710 0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 68 6.455 10.232 0.289 1.00 0.00 H new ATOM 0 HB3 PHE A 68 6.676 10.391 -1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 68 7.983 12.103 1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 68 8.873 10.347 -2.144 1.00 0.00 H new ATOM 0 HE1 PHE A 68 10.369 12.566 1.985 1.00 0.00 H new ATOM 0 HE2 PHE A 68 11.262 10.808 -1.795 1.00 0.00 H new ATOM 0 HZ PHE A 68 12.013 11.921 0.269 1.00 0.00 H new