USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 376 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -75:sc= -2.01! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 169:sc= -4.94! (180deg=-5.28!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0163) USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0746 (180deg=-0.378) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.84) USER MOD Single : A 29 THR OG1 : rot -140:sc= 0.0351 USER MOD Single : A 31 ASN : amide:sc= 1.2 K(o=1.2,f=-0.0016) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00134 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.616 -9.186 -3.205 1.00 22.24 N ATOM 62 CA SER A 5 0.294 -8.799 -4.562 1.00 53.41 C ATOM 63 C SER A 5 -0.312 -7.404 -4.564 1.00 61.31 C ATOM 64 O SER A 5 -1.350 -7.168 -3.944 1.00 21.12 O ATOM 65 CB SER A 5 -0.685 -9.807 -5.165 1.00 51.22 C ATOM 66 OG SER A 5 -0.994 -9.495 -6.513 1.00 73.31 O ATOM 0 HA SER A 5 1.202 -8.789 -5.165 1.00 53.41 H new ATOM 0 HB2 SER A 5 -0.256 -10.808 -5.112 1.00 51.22 H new ATOM 0 HB3 SER A 5 -1.602 -9.822 -4.575 1.00 51.22 H new ATOM 0 HG SER A 5 -1.620 -10.160 -6.867 1.00 73.31 H new ATOM 72 N TRP A 6 0.351 -6.477 -5.232 1.00 74.30 N ATOM 73 CA TRP A 6 -0.142 -5.116 -5.332 1.00 60.53 C ATOM 74 C TRP A 6 -1.015 -4.963 -6.568 1.00 24.41 C ATOM 75 O TRP A 6 -0.639 -5.383 -7.663 1.00 44.13 O ATOM 76 CB TRP A 6 1.019 -4.122 -5.362 1.00 32.02 C ATOM 77 CG TRP A 6 1.566 -3.813 -3.998 1.00 1.23 C ATOM 78 CD1 TRP A 6 2.319 -4.628 -3.202 1.00 23.14 C ATOM 79 CD2 TRP A 6 1.391 -2.592 -3.273 1.00 22.21 C ATOM 80 NE1 TRP A 6 2.619 -3.984 -2.024 1.00 24.13 N ATOM 81 CE2 TRP A 6 2.063 -2.733 -2.046 1.00 73.41 C ATOM 82 CE3 TRP A 6 0.732 -1.387 -3.546 1.00 42.34 C ATOM 83 CZ2 TRP A 6 2.090 -1.720 -1.094 1.00 14.21 C ATOM 84 CZ3 TRP A 6 0.763 -0.381 -2.600 1.00 23.23 C ATOM 85 CH2 TRP A 6 1.439 -0.553 -1.388 1.00 74.30 C ATOM 0 H TRP A 6 1.234 -6.643 -5.714 1.00 74.30 H new ATOM 0 HA TRP A 6 -0.748 -4.900 -4.452 1.00 60.53 H new ATOM 0 HB2 TRP A 6 1.818 -4.525 -5.985 1.00 32.02 H new ATOM 0 HB3 TRP A 6 0.685 -3.197 -5.831 1.00 32.02 H new ATOM 0 HD1 TRP A 6 2.632 -5.629 -3.459 1.00 23.14 H new ATOM 0 HE1 TRP A 6 3.167 -4.375 -1.258 1.00 24.13 H new ATOM 0 HE3 TRP A 6 0.209 -1.247 -4.480 1.00 42.34 H new ATOM 0 HZ2 TRP A 6 2.607 -1.850 -0.155 1.00 14.21 H new ATOM 0 HZ3 TRP A 6 0.258 0.552 -2.799 1.00 23.23 H new ATOM 0 HH2 TRP A 6 1.447 0.253 -0.669 1.00 74.30 H new ATOM 96 N THR A 7 -2.184 -4.377 -6.382 1.00 72.02 N ATOM 97 CA THR A 7 -3.152 -4.239 -7.458 1.00 63.02 C ATOM 98 C THR A 7 -2.968 -2.928 -8.215 1.00 44.40 C ATOM 99 O THR A 7 -2.261 -2.028 -7.758 1.00 64.25 O ATOM 100 CB THR A 7 -4.588 -4.315 -6.908 1.00 34.12 C ATOM 101 OG1 THR A 7 -4.739 -3.404 -5.809 1.00 31.41 O ATOM 102 CG2 THR A 7 -4.920 -5.727 -6.453 1.00 44.22 C ATOM 0 H THR A 7 -2.488 -3.986 -5.490 1.00 72.02 H new ATOM 0 HA THR A 7 -2.983 -5.064 -8.151 1.00 63.02 H new ATOM 0 HB THR A 7 -5.276 -4.039 -7.707 1.00 34.12 H new ATOM 0 HG1 THR A 7 -4.292 -3.770 -5.017 1.00 31.41 H new ATOM 0 HG21 THR A 7 -5.940 -5.755 -6.069 1.00 44.22 H new ATOM 0 HG22 THR A 7 -4.831 -6.411 -7.297 1.00 44.22 H new ATOM 0 HG23 THR A 7 -4.227 -6.028 -5.667 1.00 44.22 H new ATOM 110 N ALA A 8 -3.617 -2.832 -9.372 1.00 31.32 N ATOM 111 CA ALA A 8 -3.570 -1.629 -10.192 1.00 34.14 C ATOM 112 C ALA A 8 -4.141 -0.436 -9.436 1.00 23.02 C ATOM 113 O ALA A 8 -3.668 0.691 -9.578 1.00 44.44 O ATOM 114 CB ALA A 8 -4.330 -1.850 -11.491 1.00 41.50 C ATOM 0 H ALA A 8 -4.186 -3.582 -9.764 1.00 31.32 H new ATOM 0 HA ALA A 8 -2.528 -1.413 -10.428 1.00 34.14 H new ATOM 0 HB1 ALA A 8 -4.288 -0.944 -12.096 1.00 41.50 H new ATOM 0 HB2 ALA A 8 -3.878 -2.675 -12.041 1.00 41.50 H new ATOM 0 HB3 ALA A 8 -5.370 -2.090 -11.268 1.00 41.50 H new ATOM 120 N GLU A 9 -5.161 -0.692 -8.627 1.00 23.14 N ATOM 121 CA GLU A 9 -5.766 0.348 -7.807 1.00 4.00 C ATOM 122 C GLU A 9 -4.826 0.795 -6.693 1.00 70.44 C ATOM 123 O GLU A 9 -4.835 1.958 -6.289 1.00 64.13 O ATOM 124 CB GLU A 9 -7.092 -0.139 -7.233 1.00 42.22 C ATOM 125 CG GLU A 9 -8.190 -0.232 -8.277 1.00 40.35 C ATOM 126 CD GLU A 9 -8.506 1.114 -8.902 1.00 33.32 C ATOM 127 OE1 GLU A 9 -9.343 1.847 -8.341 1.00 70.20 O ATOM 128 OE2 GLU A 9 -7.920 1.450 -9.954 1.00 54.15 O ATOM 0 H GLU A 9 -5.587 -1.613 -8.521 1.00 23.14 H new ATOM 0 HA GLU A 9 -5.956 1.213 -8.442 1.00 4.00 H new ATOM 0 HB2 GLU A 9 -6.947 -1.119 -6.778 1.00 42.22 H new ATOM 0 HB3 GLU A 9 -7.409 0.538 -6.439 1.00 42.22 H new ATOM 0 HG2 GLU A 9 -7.888 -0.930 -9.057 1.00 40.35 H new ATOM 0 HG3 GLU A 9 -9.092 -0.637 -7.818 1.00 40.35 H new ATOM 135 N ALA A 10 -4.003 -0.127 -6.213 1.00 15.11 N ATOM 136 CA ALA A 10 -3.038 0.188 -5.172 1.00 64.11 C ATOM 137 C ALA A 10 -1.901 1.038 -5.734 1.00 72.23 C ATOM 138 O ALA A 10 -1.579 2.092 -5.186 1.00 60.42 O ATOM 139 CB ALA A 10 -2.500 -1.085 -4.543 1.00 50.24 C ATOM 0 H ALA A 10 -3.985 -1.097 -6.528 1.00 15.11 H new ATOM 0 HA ALA A 10 -3.542 0.765 -4.397 1.00 64.11 H new ATOM 0 HB1 ALA A 10 -1.779 -0.830 -3.766 1.00 50.24 H new ATOM 0 HB2 ALA A 10 -3.322 -1.650 -4.104 1.00 50.24 H new ATOM 0 HB3 ALA A 10 -2.012 -1.690 -5.307 1.00 50.24 H new ATOM 145 N GLU A 11 -1.315 0.585 -6.842 1.00 4.35 N ATOM 146 CA GLU A 11 -0.230 1.316 -7.499 1.00 61.54 C ATOM 147 C GLU A 11 -0.698 2.692 -7.969 1.00 10.14 C ATOM 148 O GLU A 11 0.073 3.650 -7.963 1.00 31.53 O ATOM 149 CB GLU A 11 0.313 0.527 -8.695 1.00 63.20 C ATOM 150 CG GLU A 11 1.040 -0.757 -8.322 1.00 23.12 C ATOM 151 CD GLU A 11 2.323 -0.513 -7.546 1.00 3.15 C ATOM 152 OE1 GLU A 11 3.274 0.077 -8.110 1.00 52.01 O ATOM 153 OE2 GLU A 11 2.401 -0.933 -6.376 1.00 42.11 O ATOM 0 H GLU A 11 -1.574 -0.286 -7.305 1.00 4.35 H new ATOM 0 HA GLU A 11 0.565 1.446 -6.765 1.00 61.54 H new ATOM 0 HB2 GLU A 11 -0.516 0.281 -9.359 1.00 63.20 H new ATOM 0 HB3 GLU A 11 0.994 1.166 -9.257 1.00 63.20 H new ATOM 0 HG2 GLU A 11 0.376 -1.383 -7.726 1.00 23.12 H new ATOM 0 HG3 GLU A 11 1.272 -1.313 -9.230 1.00 23.12 H new ATOM 160 N LYS A 12 -1.962 2.782 -8.373 1.00 13.13 N ATOM 161 CA LYS A 12 -2.529 4.039 -8.853 1.00 71.15 C ATOM 162 C LYS A 12 -2.558 5.085 -7.743 1.00 23.53 C ATOM 163 O LYS A 12 -2.169 6.233 -7.951 1.00 53.41 O ATOM 164 CB LYS A 12 -3.940 3.814 -9.400 1.00 44.13 C ATOM 165 CG LYS A 12 -4.588 5.072 -9.955 1.00 64.44 C ATOM 166 CD LYS A 12 -5.940 4.770 -10.573 1.00 42.44 C ATOM 167 CE LYS A 12 -6.620 6.036 -11.067 1.00 10.12 C ATOM 168 NZ LYS A 12 -7.918 5.739 -11.729 1.00 3.30 N ATOM 0 H LYS A 12 -2.614 1.998 -8.378 1.00 13.13 H new ATOM 0 HA LYS A 12 -1.893 4.410 -9.657 1.00 71.15 H new ATOM 0 HB2 LYS A 12 -3.899 3.060 -10.186 1.00 44.13 H new ATOM 0 HB3 LYS A 12 -4.569 3.413 -8.605 1.00 44.13 H new ATOM 0 HG2 LYS A 12 -4.706 5.805 -9.157 1.00 64.44 H new ATOM 0 HG3 LYS A 12 -3.935 5.519 -10.704 1.00 64.44 H new ATOM 0 HD2 LYS A 12 -5.815 4.075 -11.403 1.00 42.44 H new ATOM 0 HD3 LYS A 12 -6.576 4.277 -9.838 1.00 42.44 H new ATOM 0 HE2 LYS A 12 -6.785 6.712 -10.228 1.00 10.12 H new ATOM 0 HE3 LYS A 12 -5.964 6.552 -11.767 1.00 10.12 H new ATOM 0 HZ1 LYS A 12 -8.353 6.626 -12.053 1.00 3.30 H new ATOM 0 HZ2 LYS A 12 -7.757 5.114 -12.545 1.00 3.30 H new ATOM 0 HZ3 LYS A 12 -8.553 5.269 -11.053 1.00 3.30 H new ATOM 182 N MET A 13 -3.012 4.687 -6.562 1.00 61.42 N ATOM 183 CA MET A 13 -3.059 5.598 -5.422 1.00 0.30 C ATOM 184 C MET A 13 -1.658 5.830 -4.872 1.00 50.31 C ATOM 185 O MET A 13 -1.378 6.872 -4.278 1.00 32.04 O ATOM 186 CB MET A 13 -3.981 5.060 -4.327 1.00 50.03 C ATOM 187 CG MET A 13 -5.435 4.953 -4.759 1.00 41.22 C ATOM 188 SD MET A 13 -6.514 4.384 -3.431 1.00 44.43 S ATOM 189 CE MET A 13 -5.773 2.799 -3.063 1.00 72.41 C ATOM 0 H MET A 13 -3.352 3.745 -6.367 1.00 61.42 H new ATOM 0 HA MET A 13 -3.463 6.551 -5.765 1.00 0.30 H new ATOM 0 HB2 MET A 13 -3.629 4.076 -4.017 1.00 50.03 H new ATOM 0 HB3 MET A 13 -3.916 5.711 -3.455 1.00 50.03 H new ATOM 0 HG2 MET A 13 -5.779 5.926 -5.109 1.00 41.22 H new ATOM 0 HG3 MET A 13 -5.510 4.266 -5.602 1.00 41.22 H new ATOM 0 HE1 MET A 13 -6.197 2.405 -2.139 1.00 72.41 H new ATOM 0 HE2 MET A 13 -5.974 2.105 -3.879 1.00 72.41 H new ATOM 0 HE3 MET A 13 -4.696 2.919 -2.946 1.00 72.41 H new ATOM 199 N LEU A 14 -0.782 4.852 -5.073 1.00 4.22 N ATOM 200 CA LEU A 14 0.628 4.992 -4.727 1.00 70.10 C ATOM 201 C LEU A 14 1.309 5.952 -5.703 1.00 54.02 C ATOM 202 O LEU A 14 2.379 6.492 -5.428 1.00 21.02 O ATOM 203 CB LEU A 14 1.316 3.620 -4.752 1.00 74.03 C ATOM 204 CG LEU A 14 2.787 3.601 -4.323 1.00 10.40 C ATOM 205 CD1 LEU A 14 2.932 4.101 -2.897 1.00 55.13 C ATOM 206 CD2 LEU A 14 3.357 2.198 -4.453 1.00 2.11 C ATOM 0 H LEU A 14 -1.026 3.948 -5.477 1.00 4.22 H new ATOM 0 HA LEU A 14 0.711 5.401 -3.720 1.00 70.10 H new ATOM 0 HB2 LEU A 14 0.759 2.944 -4.103 1.00 74.03 H new ATOM 0 HB3 LEU A 14 1.247 3.219 -5.763 1.00 74.03 H new ATOM 0 HG LEU A 14 3.347 4.266 -4.980 1.00 10.40 H new ATOM 0 HD11 LEU A 14 3.983 4.081 -2.609 1.00 55.13 H new ATOM 0 HD12 LEU A 14 2.557 5.122 -2.830 1.00 55.13 H new ATOM 0 HD13 LEU A 14 2.360 3.460 -2.227 1.00 55.13 H new ATOM 0 HD21 LEU A 14 4.403 2.200 -4.145 1.00 2.11 H new ATOM 0 HD22 LEU A 14 2.793 1.516 -3.817 1.00 2.11 H new ATOM 0 HD23 LEU A 14 3.285 1.871 -5.490 1.00 2.11 H new ATOM 218 N GLY A 15 0.660 6.173 -6.842 1.00 43.44 N ATOM 219 CA GLY A 15 1.157 7.111 -7.829 1.00 41.41 C ATOM 220 C GLY A 15 1.015 8.543 -7.374 1.00 24.21 C ATOM 221 O GLY A 15 1.571 9.458 -7.976 1.00 70.11 O ATOM 0 H GLY A 15 -0.212 5.712 -7.100 1.00 43.44 H new ATOM 0 HA2 GLY A 15 2.206 6.899 -8.034 1.00 41.41 H new ATOM 0 HA3 GLY A 15 0.615 6.973 -8.765 1.00 41.41 H new ATOM 225 N LYS A 16 0.264 8.736 -6.306 1.00 14.31 N ATOM 226 CA LYS A 16 0.112 10.039 -5.705 1.00 73.24 C ATOM 227 C LYS A 16 1.334 10.361 -4.846 1.00 20.14 C ATOM 228 O LYS A 16 1.589 11.512 -4.493 1.00 40.31 O ATOM 229 CB LYS A 16 -1.156 10.052 -4.858 1.00 54.34 C ATOM 230 CG LYS A 16 -1.465 11.401 -4.267 1.00 44.53 C ATOM 231 CD LYS A 16 -2.823 11.423 -3.586 1.00 51.23 C ATOM 232 CE LYS A 16 -3.950 11.327 -4.601 1.00 72.43 C ATOM 233 NZ LYS A 16 -5.289 11.309 -3.957 1.00 42.21 N ATOM 0 H LYS A 16 -0.254 7.994 -5.835 1.00 14.31 H new ATOM 0 HA LYS A 16 0.030 10.798 -6.483 1.00 73.24 H new ATOM 0 HB2 LYS A 16 -1.998 9.731 -5.472 1.00 54.34 H new ATOM 0 HB3 LYS A 16 -1.053 9.325 -4.052 1.00 54.34 H new ATOM 0 HG2 LYS A 16 -0.693 11.667 -3.545 1.00 44.53 H new ATOM 0 HG3 LYS A 16 -1.441 12.156 -5.053 1.00 44.53 H new ATOM 0 HD2 LYS A 16 -2.893 10.594 -2.882 1.00 51.23 H new ATOM 0 HD3 LYS A 16 -2.928 12.341 -3.008 1.00 51.23 H new ATOM 0 HE2 LYS A 16 -3.891 12.172 -5.287 1.00 72.43 H new ATOM 0 HE3 LYS A 16 -3.824 10.423 -5.197 1.00 72.43 H new ATOM 0 HZ1 LYS A 16 -6.025 11.243 -4.689 1.00 42.21 H new ATOM 0 HZ2 LYS A 16 -5.358 10.489 -3.321 1.00 42.21 H new ATOM 0 HZ3 LYS A 16 -5.423 12.183 -3.410 1.00 42.21 H new ATOM 247 N VAL A 17 2.089 9.320 -4.533 1.00 40.34 N ATOM 248 CA VAL A 17 3.258 9.434 -3.679 1.00 41.35 C ATOM 249 C VAL A 17 4.514 9.660 -4.517 1.00 51.12 C ATOM 250 O VAL A 17 4.728 8.972 -5.516 1.00 34.22 O ATOM 251 CB VAL A 17 3.431 8.153 -2.837 1.00 1.13 C ATOM 252 CG1 VAL A 17 4.652 8.243 -1.937 1.00 4.32 C ATOM 253 CG2 VAL A 17 2.182 7.882 -2.017 1.00 53.11 C ATOM 0 H VAL A 17 1.908 8.373 -4.864 1.00 40.34 H new ATOM 0 HA VAL A 17 3.112 10.287 -3.016 1.00 41.35 H new ATOM 0 HB VAL A 17 3.585 7.320 -3.524 1.00 1.13 H new ATOM 0 HG11 VAL A 17 4.745 7.325 -1.357 1.00 4.32 H new ATOM 0 HG12 VAL A 17 5.545 8.379 -2.547 1.00 4.32 H new ATOM 0 HG13 VAL A 17 4.543 9.090 -1.260 1.00 4.32 H new ATOM 0 HG21 VAL A 17 2.322 6.975 -1.429 1.00 53.11 H new ATOM 0 HG22 VAL A 17 1.996 8.722 -1.348 1.00 53.11 H new ATOM 0 HG23 VAL A 17 1.329 7.754 -2.684 1.00 53.11 H new ATOM 263 N PRO A 18 5.352 10.639 -4.135 1.00 65.00 N ATOM 264 CA PRO A 18 6.621 10.905 -4.822 1.00 42.44 C ATOM 265 C PRO A 18 7.520 9.676 -4.859 1.00 63.04 C ATOM 266 O PRO A 18 7.544 8.877 -3.920 1.00 34.52 O ATOM 267 CB PRO A 18 7.263 12.015 -3.990 1.00 44.44 C ATOM 268 CG PRO A 18 6.129 12.659 -3.268 1.00 34.52 C ATOM 269 CD PRO A 18 5.125 11.571 -3.017 1.00 41.23 C ATOM 0 HA PRO A 18 6.468 11.182 -5.865 1.00 42.44 H new ATOM 0 HB2 PRO A 18 7.997 11.611 -3.293 1.00 44.44 H new ATOM 0 HB3 PRO A 18 7.786 12.732 -4.624 1.00 44.44 H new ATOM 0 HG2 PRO A 18 6.465 13.103 -2.331 1.00 34.52 H new ATOM 0 HG3 PRO A 18 5.694 13.462 -3.863 1.00 34.52 H new ATOM 0 HD2 PRO A 18 5.286 11.089 -2.052 1.00 41.23 H new ATOM 0 HD3 PRO A 18 4.105 11.957 -3.015 1.00 41.23 H new ATOM 277 N PHE A 19 8.284 9.553 -5.934 1.00 63.34 N ATOM 278 CA PHE A 19 9.061 8.351 -6.190 1.00 63.22 C ATOM 279 C PHE A 19 10.195 8.197 -5.180 1.00 12.21 C ATOM 280 O PHE A 19 10.693 7.094 -4.961 1.00 35.40 O ATOM 281 CB PHE A 19 9.622 8.386 -7.611 1.00 2.13 C ATOM 282 CG PHE A 19 9.911 7.026 -8.161 1.00 53.04 C ATOM 283 CD1 PHE A 19 8.886 6.261 -8.683 1.00 43.01 C ATOM 284 CD2 PHE A 19 11.195 6.512 -8.152 1.00 43.22 C ATOM 285 CE1 PHE A 19 9.133 4.999 -9.189 1.00 45.12 C ATOM 286 CE2 PHE A 19 11.453 5.251 -8.656 1.00 13.41 C ATOM 287 CZ PHE A 19 10.418 4.494 -9.175 1.00 23.15 C ATOM 0 H PHE A 19 8.382 10.276 -6.647 1.00 63.34 H new ATOM 0 HA PHE A 19 8.400 7.491 -6.084 1.00 63.22 H new ATOM 0 HB2 PHE A 19 8.911 8.892 -8.264 1.00 2.13 H new ATOM 0 HB3 PHE A 19 10.538 8.977 -7.619 1.00 2.13 H new ATOM 0 HD1 PHE A 19 7.880 6.654 -8.696 1.00 43.01 H new ATOM 0 HD2 PHE A 19 12.004 7.102 -7.747 1.00 43.22 H new ATOM 0 HE1 PHE A 19 8.324 4.410 -9.594 1.00 45.12 H new ATOM 0 HE2 PHE A 19 12.459 4.858 -8.645 1.00 13.41 H new ATOM 0 HZ PHE A 19 10.615 3.508 -9.569 1.00 23.15 H new ATOM 297 N PHE A 20 10.579 9.304 -4.554 1.00 50.04 N ATOM 298 CA PHE A 20 11.668 9.303 -3.580 1.00 14.24 C ATOM 299 C PHE A 20 11.367 8.351 -2.426 1.00 42.01 C ATOM 300 O PHE A 20 12.256 7.671 -1.919 1.00 32.34 O ATOM 301 CB PHE A 20 11.891 10.714 -3.029 1.00 1.40 C ATOM 302 CG PHE A 20 12.012 11.766 -4.093 1.00 24.41 C ATOM 303 CD1 PHE A 20 13.155 11.859 -4.871 1.00 41.11 C ATOM 304 CD2 PHE A 20 10.978 12.659 -4.319 1.00 31.12 C ATOM 305 CE1 PHE A 20 13.263 12.825 -5.851 1.00 73.11 C ATOM 306 CE2 PHE A 20 11.081 13.626 -5.298 1.00 73.54 C ATOM 307 CZ PHE A 20 12.225 13.709 -6.066 1.00 1.34 C ATOM 0 H PHE A 20 10.151 10.218 -4.704 1.00 50.04 H new ATOM 0 HA PHE A 20 12.571 8.965 -4.089 1.00 14.24 H new ATOM 0 HB2 PHE A 20 11.063 10.972 -2.369 1.00 1.40 H new ATOM 0 HB3 PHE A 20 12.796 10.718 -2.422 1.00 1.40 H new ATOM 0 HD1 PHE A 20 13.970 11.169 -4.709 1.00 41.11 H new ATOM 0 HD2 PHE A 20 10.080 12.598 -3.722 1.00 31.12 H new ATOM 0 HE1 PHE A 20 14.160 12.889 -6.450 1.00 73.11 H new ATOM 0 HE2 PHE A 20 10.268 14.317 -5.463 1.00 73.54 H new ATOM 0 HZ PHE A 20 12.308 14.464 -6.834 1.00 1.34 H new ATOM 317 N VAL A 21 10.102 8.296 -2.029 1.00 70.40 N ATOM 318 CA VAL A 21 9.695 7.498 -0.880 1.00 33.40 C ATOM 319 C VAL A 21 8.659 6.452 -1.275 1.00 0.14 C ATOM 320 O VAL A 21 7.965 5.900 -0.419 1.00 35.13 O ATOM 321 CB VAL A 21 9.114 8.388 0.242 1.00 1.04 C ATOM 322 CG1 VAL A 21 10.175 9.341 0.770 1.00 54.23 C ATOM 323 CG2 VAL A 21 7.899 9.162 -0.256 1.00 40.30 C ATOM 0 H VAL A 21 9.339 8.795 -2.487 1.00 70.40 H new ATOM 0 HA VAL A 21 10.588 6.995 -0.510 1.00 33.40 H new ATOM 0 HB VAL A 21 8.794 7.741 1.059 1.00 1.04 H new ATOM 0 HG11 VAL A 21 9.748 9.960 1.559 1.00 54.23 H new ATOM 0 HG12 VAL A 21 11.012 8.768 1.170 1.00 54.23 H new ATOM 0 HG13 VAL A 21 10.527 9.979 -0.041 1.00 54.23 H new ATOM 0 HG21 VAL A 21 7.507 9.782 0.550 1.00 40.30 H new ATOM 0 HG22 VAL A 21 8.190 9.797 -1.093 1.00 40.30 H new ATOM 0 HG23 VAL A 21 7.130 8.462 -0.582 1.00 40.30 H new ATOM 333 N ARG A 22 8.575 6.162 -2.569 1.00 63.03 N ATOM 334 CA ARG A 22 7.566 5.238 -3.076 1.00 34.13 C ATOM 335 C ARG A 22 7.770 3.840 -2.493 1.00 32.42 C ATOM 336 O ARG A 22 6.807 3.151 -2.151 1.00 61.15 O ATOM 337 CB ARG A 22 7.595 5.173 -4.607 1.00 61.20 C ATOM 338 CG ARG A 22 6.290 4.673 -5.207 1.00 32.35 C ATOM 339 CD ARG A 22 6.400 4.460 -6.709 1.00 63.02 C ATOM 340 NE ARG A 22 5.083 4.398 -7.346 1.00 33.02 N ATOM 341 CZ ARG A 22 4.527 3.283 -7.834 1.00 21.23 C ATOM 342 NH1 ARG A 22 5.171 2.123 -7.771 1.00 1.24 N ATOM 343 NH2 ARG A 22 3.328 3.332 -8.403 1.00 64.40 N ATOM 0 H ARG A 22 9.190 6.551 -3.283 1.00 63.03 H new ATOM 0 HA ARG A 22 6.591 5.612 -2.764 1.00 34.13 H new ATOM 0 HB2 ARG A 22 7.814 6.165 -5.003 1.00 61.20 H new ATOM 0 HB3 ARG A 22 8.407 4.518 -4.922 1.00 61.20 H new ATOM 0 HG2 ARG A 22 6.006 3.736 -4.728 1.00 32.35 H new ATOM 0 HG3 ARG A 22 5.497 5.391 -4.999 1.00 32.35 H new ATOM 0 HD2 ARG A 22 6.979 5.271 -7.150 1.00 63.02 H new ATOM 0 HD3 ARG A 22 6.943 3.536 -6.907 1.00 63.02 H new ATOM 0 HE ARG A 22 4.552 5.266 -7.423 1.00 33.02 H new ATOM 0 HH11 ARG A 22 6.098 2.077 -7.348 1.00 1.24 H new ATOM 0 HH12 ARG A 22 4.739 1.279 -8.146 1.00 1.24 H new ATOM 0 HH21 ARG A 22 2.830 4.220 -8.468 1.00 64.40 H new ATOM 0 HH22 ARG A 22 2.905 2.482 -8.775 1.00 64.40 H new ATOM 357 N LYS A 23 9.028 3.430 -2.376 1.00 41.42 N ATOM 358 CA LYS A 23 9.353 2.133 -1.799 1.00 73.43 C ATOM 359 C LYS A 23 9.085 2.127 -0.304 1.00 22.31 C ATOM 360 O LYS A 23 8.631 1.124 0.249 1.00 72.42 O ATOM 361 CB LYS A 23 10.809 1.760 -2.070 1.00 43.41 C ATOM 362 CG LYS A 23 11.084 1.399 -3.520 1.00 50.23 C ATOM 363 CD LYS A 23 10.216 0.233 -3.982 1.00 42.40 C ATOM 364 CE LYS A 23 10.431 -1.011 -3.129 1.00 1.10 C ATOM 365 NZ LYS A 23 11.805 -1.563 -3.267 1.00 51.55 N ATOM 0 H LYS A 23 9.837 3.976 -2.672 1.00 41.42 H new ATOM 0 HA LYS A 23 8.712 1.390 -2.274 1.00 73.43 H new ATOM 0 HB2 LYS A 23 11.449 2.595 -1.785 1.00 43.41 H new ATOM 0 HB3 LYS A 23 11.084 0.917 -1.436 1.00 43.41 H new ATOM 0 HG2 LYS A 23 10.897 2.266 -4.153 1.00 50.23 H new ATOM 0 HG3 LYS A 23 12.136 1.139 -3.638 1.00 50.23 H new ATOM 0 HD2 LYS A 23 9.166 0.524 -3.941 1.00 42.40 H new ATOM 0 HD3 LYS A 23 10.442 0.002 -5.023 1.00 42.40 H new ATOM 0 HE2 LYS A 23 10.244 -0.768 -2.083 1.00 1.10 H new ATOM 0 HE3 LYS A 23 9.706 -1.773 -3.414 1.00 1.10 H new ATOM 0 HZ1 LYS A 23 11.886 -2.436 -2.708 1.00 51.55 H new ATOM 0 HZ2 LYS A 23 11.996 -1.774 -4.267 1.00 51.55 H new ATOM 0 HZ3 LYS A 23 12.495 -0.866 -2.922 1.00 51.55 H new ATOM 379 N LYS A 24 9.357 3.255 0.339 1.00 43.41 N ATOM 380 CA LYS A 24 9.106 3.408 1.766 1.00 62.24 C ATOM 381 C LYS A 24 7.625 3.212 2.072 1.00 13.13 C ATOM 382 O LYS A 24 7.265 2.454 2.971 1.00 51.43 O ATOM 383 CB LYS A 24 9.565 4.789 2.240 1.00 15.14 C ATOM 384 CG LYS A 24 9.322 5.033 3.719 1.00 11.42 C ATOM 385 CD LYS A 24 9.817 6.403 4.145 1.00 42.04 C ATOM 386 CE LYS A 24 9.598 6.636 5.630 1.00 72.44 C ATOM 387 NZ LYS A 24 10.257 5.595 6.461 1.00 30.31 N ATOM 0 H LYS A 24 9.754 4.082 -0.108 1.00 43.41 H new ATOM 0 HA LYS A 24 9.674 2.646 2.300 1.00 62.24 H new ATOM 0 HB2 LYS A 24 10.629 4.901 2.031 1.00 15.14 H new ATOM 0 HB3 LYS A 24 9.045 5.554 1.663 1.00 15.14 H new ATOM 0 HG2 LYS A 24 8.257 4.947 3.933 1.00 11.42 H new ATOM 0 HG3 LYS A 24 9.827 4.264 4.304 1.00 11.42 H new ATOM 0 HD2 LYS A 24 10.878 6.496 3.913 1.00 42.04 H new ATOM 0 HD3 LYS A 24 9.297 7.173 3.574 1.00 42.04 H new ATOM 0 HE2 LYS A 24 9.986 7.617 5.904 1.00 72.44 H new ATOM 0 HE3 LYS A 24 8.529 6.645 5.842 1.00 72.44 H new ATOM 0 HZ1 LYS A 24 10.289 5.911 7.451 1.00 30.31 H new ATOM 0 HZ2 LYS A 24 9.718 4.708 6.398 1.00 30.31 H new ATOM 0 HZ3 LYS A 24 11.225 5.437 6.116 1.00 30.31 H new ATOM 401 N VAL A 25 6.775 3.887 1.307 1.00 51.34 N ATOM 402 CA VAL A 25 5.333 3.776 1.487 1.00 14.13 C ATOM 403 C VAL A 25 4.863 2.356 1.187 1.00 3.12 C ATOM 404 O VAL A 25 4.044 1.803 1.918 1.00 42.34 O ATOM 405 CB VAL A 25 4.564 4.779 0.601 1.00 72.53 C ATOM 406 CG1 VAL A 25 3.061 4.639 0.801 1.00 14.42 C ATOM 407 CG2 VAL A 25 5.008 6.202 0.906 1.00 5.44 C ATOM 0 H VAL A 25 7.060 4.517 0.557 1.00 51.34 H new ATOM 0 HA VAL A 25 5.120 4.015 2.529 1.00 14.13 H new ATOM 0 HB VAL A 25 4.791 4.556 -0.442 1.00 72.53 H new ATOM 0 HG11 VAL A 25 2.541 5.356 0.166 1.00 14.42 H new ATOM 0 HG12 VAL A 25 2.751 3.628 0.536 1.00 14.42 H new ATOM 0 HG13 VAL A 25 2.813 4.832 1.845 1.00 14.42 H new ATOM 0 HG21 VAL A 25 4.457 6.898 0.274 1.00 5.44 H new ATOM 0 HG22 VAL A 25 4.810 6.428 1.954 1.00 5.44 H new ATOM 0 HG23 VAL A 25 6.076 6.300 0.709 1.00 5.44 H new ATOM 417 N ARG A 26 5.404 1.760 0.124 1.00 32.52 N ATOM 418 CA ARG A 26 5.078 0.377 -0.220 1.00 61.43 C ATOM 419 C ARG A 26 5.400 -0.539 0.951 1.00 61.11 C ATOM 420 O ARG A 26 4.598 -1.391 1.326 1.00 4.43 O ATOM 421 CB ARG A 26 5.855 -0.092 -1.456 1.00 24.14 C ATOM 422 CG ARG A 26 5.538 -1.530 -1.836 1.00 33.10 C ATOM 423 CD ARG A 26 6.438 -2.055 -2.946 1.00 61.51 C ATOM 424 NE ARG A 26 6.375 -1.247 -4.167 1.00 54.03 N ATOM 425 CZ ARG A 26 5.279 -1.081 -4.915 1.00 65.11 C ATOM 426 NH1 ARG A 26 4.123 -1.611 -4.552 1.00 33.24 N ATOM 427 NH2 ARG A 26 5.345 -0.380 -6.036 1.00 72.45 N ATOM 0 H ARG A 26 6.065 2.210 -0.509 1.00 32.52 H new ATOM 0 HA ARG A 26 4.012 0.334 -0.445 1.00 61.43 H new ATOM 0 HB2 ARG A 26 5.622 0.562 -2.297 1.00 24.14 H new ATOM 0 HB3 ARG A 26 6.924 0.002 -1.266 1.00 24.14 H new ATOM 0 HG2 ARG A 26 5.643 -2.166 -0.957 1.00 33.10 H new ATOM 0 HG3 ARG A 26 4.498 -1.597 -2.155 1.00 33.10 H new ATOM 0 HD2 ARG A 26 7.467 -2.083 -2.589 1.00 61.51 H new ATOM 0 HD3 ARG A 26 6.154 -3.081 -3.181 1.00 61.51 H new ATOM 0 HE ARG A 26 7.229 -0.777 -4.468 1.00 54.03 H new ATOM 0 HH11 ARG A 26 4.059 -2.155 -3.691 1.00 33.24 H new ATOM 0 HH12 ARG A 26 3.295 -1.476 -5.133 1.00 33.24 H new ATOM 0 HH21 ARG A 26 6.231 0.033 -6.328 1.00 72.45 H new ATOM 0 HH22 ARG A 26 4.510 -0.252 -6.608 1.00 72.45 H new ATOM 441 N LYS A 27 6.576 -0.333 1.525 1.00 41.44 N ATOM 442 CA LYS A 27 7.049 -1.114 2.660 1.00 42.33 C ATOM 443 C LYS A 27 6.118 -0.958 3.864 1.00 54.50 C ATOM 444 O LYS A 27 5.948 -1.889 4.652 1.00 14.23 O ATOM 445 CB LYS A 27 8.477 -0.680 3.005 1.00 51.45 C ATOM 446 CG LYS A 27 9.093 -1.392 4.201 1.00 14.31 C ATOM 447 CD LYS A 27 10.593 -1.148 4.267 1.00 62.02 C ATOM 448 CE LYS A 27 10.922 0.337 4.265 1.00 2.22 C ATOM 449 NZ LYS A 27 12.356 0.584 3.966 1.00 5.35 N ATOM 0 H LYS A 27 7.233 0.384 1.216 1.00 41.44 H new ATOM 0 HA LYS A 27 7.050 -2.171 2.393 1.00 42.33 H new ATOM 0 HB2 LYS A 27 9.112 -0.847 2.135 1.00 51.45 H new ATOM 0 HB3 LYS A 27 8.478 0.393 3.199 1.00 51.45 H new ATOM 0 HG2 LYS A 27 8.623 -1.041 5.120 1.00 14.31 H new ATOM 0 HG3 LYS A 27 8.898 -2.462 4.132 1.00 14.31 H new ATOM 0 HD2 LYS A 27 10.997 -1.609 5.168 1.00 62.02 H new ATOM 0 HD3 LYS A 27 11.078 -1.629 3.418 1.00 62.02 H new ATOM 0 HE2 LYS A 27 10.304 0.845 3.525 1.00 2.22 H new ATOM 0 HE3 LYS A 27 10.674 0.766 5.236 1.00 2.22 H new ATOM 0 HZ1 LYS A 27 12.541 1.607 3.974 1.00 5.35 H new ATOM 0 HZ2 LYS A 27 12.946 0.120 4.686 1.00 5.35 H new ATOM 0 HZ3 LYS A 27 12.587 0.198 3.028 1.00 5.35 H new ATOM 463 N ASN A 28 5.500 0.210 3.989 1.00 60.31 N ATOM 464 CA ASN A 28 4.586 0.469 5.093 1.00 13.31 C ATOM 465 C ASN A 28 3.340 -0.387 4.940 1.00 21.44 C ATOM 466 O ASN A 28 2.906 -1.050 5.881 1.00 63.14 O ATOM 467 CB ASN A 28 4.189 1.946 5.149 1.00 62.23 C ATOM 468 CG ASN A 28 5.341 2.865 5.499 1.00 4.22 C ATOM 469 OD1 ASN A 28 6.280 2.475 6.192 1.00 62.21 O ATOM 470 ND2 ASN A 28 5.268 4.098 5.026 1.00 21.24 N ATOM 0 H ASN A 28 5.615 0.990 3.342 1.00 60.31 H new ATOM 0 HA ASN A 28 5.097 0.216 6.022 1.00 13.31 H new ATOM 0 HB2 ASN A 28 3.779 2.241 4.183 1.00 62.23 H new ATOM 0 HB3 ASN A 28 3.395 2.074 5.885 1.00 62.23 H new ATOM 0 HD21 ASN A 28 6.009 4.768 5.232 1.00 21.24 H new ATOM 0 HD22 ASN A 28 4.471 4.379 4.455 1.00 21.24 H new ATOM 477 N THR A 29 2.781 -0.380 3.739 1.00 64.13 N ATOM 478 CA THR A 29 1.584 -1.149 3.449 1.00 41.15 C ATOM 479 C THR A 29 1.882 -2.640 3.417 1.00 51.11 C ATOM 480 O THR A 29 1.033 -3.458 3.770 1.00 41.33 O ATOM 481 CB THR A 29 1.002 -0.754 2.097 1.00 25.33 C ATOM 482 OG1 THR A 29 1.612 0.456 1.635 1.00 14.01 O ATOM 483 CG2 THR A 29 -0.496 -0.564 2.192 1.00 1.44 C ATOM 0 H THR A 29 3.141 0.153 2.947 1.00 64.13 H new ATOM 0 HA THR A 29 0.869 -0.934 4.243 1.00 41.15 H new ATOM 0 HB THR A 29 1.208 -1.557 1.389 1.00 25.33 H new ATOM 0 HG1 THR A 29 0.933 1.026 1.217 1.00 14.01 H new ATOM 0 HG21 THR A 29 -0.890 -0.282 1.215 1.00 1.44 H new ATOM 0 HG22 THR A 29 -0.961 -1.495 2.516 1.00 1.44 H new ATOM 0 HG23 THR A 29 -0.718 0.223 2.913 1.00 1.44 H new ATOM 491 N ASP A 30 3.086 -2.985 2.976 1.00 30.52 N ATOM 492 CA ASP A 30 3.518 -4.376 2.935 1.00 20.14 C ATOM 493 C ASP A 30 3.482 -4.955 4.342 1.00 50.55 C ATOM 494 O ASP A 30 3.024 -6.073 4.562 1.00 60.10 O ATOM 495 CB ASP A 30 4.930 -4.482 2.348 1.00 40.33 C ATOM 496 CG ASP A 30 5.297 -5.897 1.937 1.00 70.53 C ATOM 497 OD1 ASP A 30 5.693 -6.697 2.811 1.00 73.40 O ATOM 498 OD2 ASP A 30 5.203 -6.208 0.732 1.00 20.31 O ATOM 0 H ASP A 30 3.782 -2.318 2.641 1.00 30.52 H new ATOM 0 HA ASP A 30 2.843 -4.944 2.295 1.00 20.14 H new ATOM 0 HB2 ASP A 30 5.007 -3.826 1.481 1.00 40.33 H new ATOM 0 HB3 ASP A 30 5.651 -4.125 3.083 1.00 40.33 H new ATOM 503 N ASN A 31 3.934 -4.162 5.302 1.00 60.20 N ATOM 504 CA ASN A 31 3.886 -4.555 6.702 1.00 54.44 C ATOM 505 C ASN A 31 2.480 -4.404 7.264 1.00 11.44 C ATOM 506 O ASN A 31 2.122 -5.070 8.236 1.00 45.35 O ATOM 507 CB ASN A 31 4.878 -3.743 7.533 1.00 53.22 C ATOM 508 CG ASN A 31 6.294 -4.260 7.397 1.00 13.23 C ATOM 509 OD1 ASN A 31 6.721 -5.126 8.160 1.00 62.34 O ATOM 510 ND2 ASN A 31 7.034 -3.736 6.431 1.00 15.31 N ATOM 0 H ASN A 31 4.339 -3.241 5.136 1.00 60.20 H new ATOM 0 HA ASN A 31 4.168 -5.606 6.759 1.00 54.44 H new ATOM 0 HB2 ASN A 31 4.842 -2.699 7.221 1.00 53.22 H new ATOM 0 HB3 ASN A 31 4.581 -3.772 8.581 1.00 53.22 H new ATOM 0 HD21 ASN A 31 7.996 -4.049 6.299 1.00 15.31 H new ATOM 0 HD22 ASN A 31 6.642 -3.020 5.820 1.00 15.31 H new ATOM 517 N TYR A 32 1.679 -3.535 6.650 1.00 33.45 N ATOM 518 CA TYR A 32 0.297 -3.343 7.074 1.00 32.32 C ATOM 519 C TYR A 32 -0.532 -4.572 6.727 1.00 35.21 C ATOM 520 O TYR A 32 -1.197 -5.152 7.585 1.00 42.35 O ATOM 521 CB TYR A 32 -0.310 -2.096 6.421 1.00 34.00 C ATOM 522 CG TYR A 32 -1.778 -1.907 6.733 1.00 41.21 C ATOM 523 CD1 TYR A 32 -2.192 -1.460 7.981 1.00 22.43 C ATOM 524 CD2 TYR A 32 -2.752 -2.185 5.782 1.00 64.53 C ATOM 525 CE1 TYR A 32 -3.533 -1.299 8.273 1.00 73.12 C ATOM 526 CE2 TYR A 32 -4.095 -2.023 6.066 1.00 61.21 C ATOM 527 CZ TYR A 32 -4.478 -1.582 7.313 1.00 33.33 C ATOM 528 OH TYR A 32 -5.815 -1.425 7.601 1.00 15.55 O ATOM 0 H TYR A 32 1.964 -2.956 5.860 1.00 33.45 H new ATOM 0 HA TYR A 32 0.289 -3.200 8.154 1.00 32.32 H new ATOM 0 HB2 TYR A 32 0.241 -1.216 6.754 1.00 34.00 H new ATOM 0 HB3 TYR A 32 -0.182 -2.162 5.341 1.00 34.00 H new ATOM 0 HD1 TYR A 32 -1.453 -1.234 8.736 1.00 22.43 H new ATOM 0 HD2 TYR A 32 -2.455 -2.534 4.804 1.00 64.53 H new ATOM 0 HE1 TYR A 32 -3.838 -0.953 9.249 1.00 73.12 H new ATOM 0 HE2 TYR A 32 -4.839 -2.241 5.314 1.00 61.21 H new ATOM 0 HH TYR A 32 -6.349 -1.666 6.816 1.00 15.55 H new ATOM 538 N ALA A 33 -0.470 -4.975 5.467 1.00 21.04 N ATOM 539 CA ALA A 33 -1.185 -6.154 5.008 1.00 64.23 C ATOM 540 C ALA A 33 -0.637 -7.400 5.692 1.00 70.54 C ATOM 541 O ALA A 33 -1.373 -8.345 5.965 1.00 72.35 O ATOM 542 CB ALA A 33 -1.089 -6.279 3.498 1.00 11.52 C ATOM 0 H ALA A 33 0.070 -4.501 4.743 1.00 21.04 H new ATOM 0 HA ALA A 33 -2.238 -6.052 5.272 1.00 64.23 H new ATOM 0 HB1 ALA A 33 -1.630 -7.167 3.171 1.00 11.52 H new ATOM 0 HB2 ALA A 33 -1.526 -5.396 3.031 1.00 11.52 H new ATOM 0 HB3 ALA A 33 -0.042 -6.364 3.206 1.00 11.52 H new ATOM 548 N ARG A 34 0.658 -7.378 5.989 1.00 42.25 N ATOM 549 CA ARG A 34 1.302 -8.463 6.720 1.00 64.11 C ATOM 550 C ARG A 34 0.742 -8.565 8.135 1.00 52.05 C ATOM 551 O ARG A 34 0.616 -9.656 8.688 1.00 62.30 O ATOM 552 CB ARG A 34 2.812 -8.239 6.786 1.00 22.50 C ATOM 553 CG ARG A 34 3.620 -9.367 6.175 1.00 24.34 C ATOM 554 CD ARG A 34 3.449 -9.430 4.669 1.00 14.13 C ATOM 555 NE ARG A 34 4.027 -10.652 4.115 1.00 25.43 N ATOM 556 CZ ARG A 34 4.878 -10.685 3.089 1.00 14.31 C ATOM 557 NH1 ARG A 34 5.281 -9.558 2.507 1.00 50.13 N ATOM 558 NH2 ARG A 34 5.329 -11.852 2.659 1.00 24.24 N ATOM 0 H ARG A 34 1.285 -6.616 5.733 1.00 42.25 H new ATOM 0 HA ARG A 34 1.099 -9.393 6.190 1.00 64.11 H new ATOM 0 HB2 ARG A 34 3.056 -7.309 6.272 1.00 22.50 H new ATOM 0 HB3 ARG A 34 3.107 -8.115 7.828 1.00 22.50 H new ATOM 0 HG2 ARG A 34 4.674 -9.231 6.416 1.00 24.34 H new ATOM 0 HG3 ARG A 34 3.312 -10.315 6.616 1.00 24.34 H new ATOM 0 HD2 ARG A 34 2.389 -9.382 4.420 1.00 14.13 H new ATOM 0 HD3 ARG A 34 3.923 -8.562 4.211 1.00 14.13 H new ATOM 0 HE ARG A 34 3.762 -11.540 4.542 1.00 25.43 H new ATOM 0 HH11 ARG A 34 4.939 -8.659 2.845 1.00 50.13 H new ATOM 0 HH12 ARG A 34 5.932 -9.594 1.723 1.00 50.13 H new ATOM 0 HH21 ARG A 34 5.025 -12.714 3.112 1.00 24.24 H new ATOM 0 HH22 ARG A 34 5.980 -11.890 1.875 1.00 24.24 H new ATOM 572 N GLU A 35 0.405 -7.418 8.711 1.00 71.32 N ATOM 573 CA GLU A 35 -0.125 -7.362 10.064 1.00 51.22 C ATOM 574 C GLU A 35 -1.549 -7.909 10.107 1.00 60.41 C ATOM 575 O GLU A 35 -1.886 -8.723 10.968 1.00 2.41 O ATOM 576 CB GLU A 35 -0.088 -5.920 10.582 1.00 75.34 C ATOM 577 CG GLU A 35 -0.630 -5.752 11.993 1.00 11.03 C ATOM 578 CD GLU A 35 -0.505 -4.327 12.493 1.00 55.42 C ATOM 579 OE1 GLU A 35 -1.274 -3.459 12.034 1.00 64.42 O ATOM 580 OE2 GLU A 35 0.379 -4.061 13.339 1.00 33.01 O ATOM 0 H GLU A 35 0.491 -6.509 8.257 1.00 71.32 H new ATOM 0 HA GLU A 35 0.497 -7.983 10.708 1.00 51.22 H new ATOM 0 HB2 GLU A 35 0.941 -5.562 10.555 1.00 75.34 H new ATOM 0 HB3 GLU A 35 -0.663 -5.288 9.906 1.00 75.34 H new ATOM 0 HG2 GLU A 35 -1.678 -6.051 12.015 1.00 11.03 H new ATOM 0 HG3 GLU A 35 -0.093 -6.419 12.667 1.00 11.03 H new ATOM 587 N ILE A 36 -2.378 -7.469 9.167 1.00 22.22 N ATOM 588 CA ILE A 36 -3.771 -7.897 9.126 1.00 41.14 C ATOM 589 C ILE A 36 -3.918 -9.291 8.512 1.00 3.32 C ATOM 590 O ILE A 36 -4.934 -9.956 8.709 1.00 53.43 O ATOM 591 CB ILE A 36 -4.658 -6.888 8.364 1.00 61.14 C ATOM 592 CG1 ILE A 36 -4.136 -6.660 6.941 1.00 54.43 C ATOM 593 CG2 ILE A 36 -4.721 -5.570 9.128 1.00 43.23 C ATOM 594 CD1 ILE A 36 -4.957 -5.664 6.143 1.00 15.54 C ATOM 0 H ILE A 36 -2.112 -6.820 8.427 1.00 22.22 H new ATOM 0 HA ILE A 36 -4.111 -7.940 10.161 1.00 41.14 H new ATOM 0 HB ILE A 36 -5.663 -7.302 8.288 1.00 61.14 H new ATOM 0 HG12 ILE A 36 -3.105 -6.309 6.993 1.00 54.43 H new ATOM 0 HG13 ILE A 36 -4.122 -7.613 6.412 1.00 54.43 H new ATOM 0 HG21 ILE A 36 -5.348 -4.864 8.584 1.00 43.23 H new ATOM 0 HG22 ILE A 36 -5.143 -5.743 10.118 1.00 43.23 H new ATOM 0 HG23 ILE A 36 -3.716 -5.160 9.229 1.00 43.23 H new ATOM 0 HD11 ILE A 36 -4.528 -5.554 5.147 1.00 15.54 H new ATOM 0 HD12 ILE A 36 -5.983 -6.023 6.059 1.00 15.54 H new ATOM 0 HD13 ILE A 36 -4.951 -4.699 6.649 1.00 15.54 H new ATOM 606 N GLY A 37 -2.905 -9.729 7.772 1.00 71.32 N ATOM 607 CA GLY A 37 -2.902 -11.078 7.238 1.00 13.25 C ATOM 608 C GLY A 37 -3.482 -11.173 5.840 1.00 43.01 C ATOM 609 O GLY A 37 -3.918 -12.244 5.416 1.00 33.21 O ATOM 0 H GLY A 37 -2.085 -9.172 7.532 1.00 71.32 H new ATOM 0 HA2 GLY A 37 -1.879 -11.454 7.225 1.00 13.25 H new ATOM 0 HA3 GLY A 37 -3.471 -11.726 7.904 1.00 13.25 H new ATOM 613 N GLU A 38 -3.472 -10.062 5.116 1.00 21.52 N ATOM 614 CA GLU A 38 -3.991 -10.031 3.754 1.00 40.51 C ATOM 615 C GLU A 38 -2.844 -10.124 2.750 1.00 60.05 C ATOM 616 O GLU A 38 -1.915 -9.321 2.787 1.00 50.42 O ATOM 617 CB GLU A 38 -4.793 -8.749 3.513 1.00 65.24 C ATOM 618 CG GLU A 38 -6.003 -8.597 4.424 1.00 32.11 C ATOM 619 CD GLU A 38 -7.022 -9.702 4.239 1.00 21.44 C ATOM 620 OE1 GLU A 38 -7.839 -9.611 3.298 1.00 65.31 O ATOM 621 OE2 GLU A 38 -7.014 -10.662 5.038 1.00 64.45 O ATOM 0 H GLU A 38 -3.110 -9.169 5.449 1.00 21.52 H new ATOM 0 HA GLU A 38 -4.652 -10.887 3.619 1.00 40.51 H new ATOM 0 HB2 GLU A 38 -4.136 -7.890 3.651 1.00 65.24 H new ATOM 0 HB3 GLU A 38 -5.127 -8.731 2.476 1.00 65.24 H new ATOM 0 HG2 GLU A 38 -5.671 -8.586 5.462 1.00 32.11 H new ATOM 0 HG3 GLU A 38 -6.478 -7.635 4.231 1.00 32.11 H new ATOM 628 N PRO A 39 -2.891 -11.111 1.841 1.00 51.31 N ATOM 629 CA PRO A 39 -1.831 -11.331 0.854 1.00 5.14 C ATOM 630 C PRO A 39 -1.955 -10.431 -0.377 1.00 52.21 C ATOM 631 O PRO A 39 -1.057 -10.388 -1.221 1.00 4.04 O ATOM 632 CB PRO A 39 -2.033 -12.795 0.470 1.00 75.23 C ATOM 633 CG PRO A 39 -3.500 -13.020 0.608 1.00 72.24 C ATOM 634 CD PRO A 39 -3.972 -12.110 1.717 1.00 52.14 C ATOM 0 HA PRO A 39 -0.845 -11.099 1.256 1.00 5.14 H new ATOM 0 HB2 PRO A 39 -1.696 -12.988 -0.549 1.00 75.23 H new ATOM 0 HB3 PRO A 39 -1.467 -13.458 1.124 1.00 75.23 H new ATOM 0 HG2 PRO A 39 -4.016 -12.794 -0.325 1.00 72.24 H new ATOM 0 HG3 PRO A 39 -3.712 -14.063 0.845 1.00 72.24 H new ATOM 0 HD2 PRO A 39 -4.924 -11.640 1.470 1.00 52.14 H new ATOM 0 HD3 PRO A 39 -4.119 -12.658 2.648 1.00 52.14 H new ATOM 642 N VAL A 40 -3.058 -9.708 -0.477 1.00 62.24 N ATOM 643 CA VAL A 40 -3.302 -8.858 -1.630 1.00 73.10 C ATOM 644 C VAL A 40 -3.545 -7.418 -1.189 1.00 22.41 C ATOM 645 O VAL A 40 -4.433 -7.151 -0.382 1.00 63.21 O ATOM 646 CB VAL A 40 -4.511 -9.353 -2.457 1.00 4.53 C ATOM 647 CG1 VAL A 40 -4.704 -8.490 -3.693 1.00 62.13 C ATOM 648 CG2 VAL A 40 -4.336 -10.814 -2.850 1.00 74.31 C ATOM 0 H VAL A 40 -3.798 -9.693 0.225 1.00 62.24 H new ATOM 0 HA VAL A 40 -2.413 -8.903 -2.259 1.00 73.10 H new ATOM 0 HB VAL A 40 -5.403 -9.270 -1.836 1.00 4.53 H new ATOM 0 HG11 VAL A 40 -5.560 -8.855 -4.261 1.00 62.13 H new ATOM 0 HG12 VAL A 40 -4.882 -7.458 -3.392 1.00 62.13 H new ATOM 0 HG13 VAL A 40 -3.809 -8.538 -4.314 1.00 62.13 H new ATOM 0 HG21 VAL A 40 -5.199 -11.140 -3.431 1.00 74.31 H new ATOM 0 HG22 VAL A 40 -3.432 -10.924 -3.449 1.00 74.31 H new ATOM 0 HG23 VAL A 40 -4.252 -11.425 -1.951 1.00 74.31 H new ATOM 658 N VAL A 41 -2.751 -6.498 -1.719 1.00 4.25 N ATOM 659 CA VAL A 41 -2.900 -5.089 -1.403 1.00 1.13 C ATOM 660 C VAL A 41 -3.771 -4.414 -2.452 1.00 44.23 C ATOM 661 O VAL A 41 -3.325 -4.135 -3.568 1.00 14.50 O ATOM 662 CB VAL A 41 -1.540 -4.366 -1.328 1.00 61.43 C ATOM 663 CG1 VAL A 41 -1.726 -2.912 -0.921 1.00 33.23 C ATOM 664 CG2 VAL A 41 -0.609 -5.076 -0.358 1.00 61.40 C ATOM 0 H VAL A 41 -1.995 -6.706 -2.372 1.00 4.25 H new ATOM 0 HA VAL A 41 -3.371 -5.023 -0.422 1.00 1.13 H new ATOM 0 HB VAL A 41 -1.087 -4.389 -2.319 1.00 61.43 H new ATOM 0 HG11 VAL A 41 -0.754 -2.420 -0.874 1.00 33.23 H new ATOM 0 HG12 VAL A 41 -2.354 -2.406 -1.655 1.00 33.23 H new ATOM 0 HG13 VAL A 41 -2.203 -2.866 0.058 1.00 33.23 H new ATOM 0 HG21 VAL A 41 0.345 -4.551 -0.319 1.00 61.40 H new ATOM 0 HG22 VAL A 41 -1.058 -5.087 0.635 1.00 61.40 H new ATOM 0 HG23 VAL A 41 -0.446 -6.100 -0.694 1.00 61.40 H new ATOM 674 N THR A 42 -5.021 -4.190 -2.101 1.00 72.21 N ATOM 675 CA THR A 42 -5.975 -3.571 -3.001 1.00 2.31 C ATOM 676 C THR A 42 -6.187 -2.107 -2.639 1.00 71.43 C ATOM 677 O THR A 42 -5.489 -1.568 -1.774 1.00 4.35 O ATOM 678 CB THR A 42 -7.323 -4.303 -2.934 1.00 44.14 C ATOM 679 OG1 THR A 42 -7.740 -4.408 -1.566 1.00 1.22 O ATOM 680 CG2 THR A 42 -7.220 -5.690 -3.550 1.00 73.33 C ATOM 0 H THR A 42 -5.404 -4.431 -1.187 1.00 72.21 H new ATOM 0 HA THR A 42 -5.572 -3.636 -4.012 1.00 2.31 H new ATOM 0 HB THR A 42 -8.058 -3.732 -3.501 1.00 44.14 H new ATOM 0 HG1 THR A 42 -8.601 -4.874 -1.521 1.00 1.22 H new ATOM 0 HG21 THR A 42 -8.188 -6.188 -3.490 1.00 73.33 H new ATOM 0 HG22 THR A 42 -6.921 -5.603 -4.595 1.00 73.33 H new ATOM 0 HG23 THR A 42 -6.477 -6.275 -3.007 1.00 73.33 H new ATOM 688 N ALA A 43 -7.146 -1.466 -3.307 1.00 53.04 N ATOM 689 CA ALA A 43 -7.548 -0.112 -2.959 1.00 44.02 C ATOM 690 C ALA A 43 -7.996 -0.038 -1.502 1.00 12.30 C ATOM 691 O ALA A 43 -7.733 0.948 -0.813 1.00 23.13 O ATOM 692 CB ALA A 43 -8.665 0.360 -3.881 1.00 44.42 C ATOM 0 H ALA A 43 -7.657 -1.867 -4.093 1.00 53.04 H new ATOM 0 HA ALA A 43 -6.687 0.545 -3.085 1.00 44.02 H new ATOM 0 HB1 ALA A 43 -8.956 1.375 -3.610 1.00 44.42 H new ATOM 0 HB2 ALA A 43 -8.315 0.347 -4.913 1.00 44.42 H new ATOM 0 HB3 ALA A 43 -9.524 -0.303 -3.781 1.00 44.42 H new ATOM 698 N ASP A 44 -8.656 -1.098 -1.039 1.00 3.22 N ATOM 699 CA ASP A 44 -9.123 -1.175 0.344 1.00 55.51 C ATOM 700 C ASP A 44 -7.951 -1.118 1.308 1.00 23.42 C ATOM 701 O ASP A 44 -7.911 -0.285 2.212 1.00 12.05 O ATOM 702 CB ASP A 44 -9.896 -2.477 0.589 1.00 14.34 C ATOM 703 CG ASP A 44 -11.185 -2.566 -0.196 1.00 12.41 C ATOM 704 OD1 ASP A 44 -12.212 -2.044 0.284 1.00 61.22 O ATOM 705 OD2 ASP A 44 -11.183 -3.180 -1.284 1.00 23.54 O ATOM 0 H ASP A 44 -8.880 -1.918 -1.603 1.00 3.22 H new ATOM 0 HA ASP A 44 -9.782 -0.324 0.514 1.00 55.51 H new ATOM 0 HB2 ASP A 44 -9.261 -3.323 0.327 1.00 14.34 H new ATOM 0 HB3 ASP A 44 -10.120 -2.564 1.652 1.00 14.34 H new ATOM 710 N VAL A 45 -6.990 -2.001 1.086 1.00 41.50 N ATOM 711 CA VAL A 45 -5.849 -2.140 1.979 1.00 22.20 C ATOM 712 C VAL A 45 -5.021 -0.860 2.027 1.00 61.13 C ATOM 713 O VAL A 45 -4.676 -0.380 3.104 1.00 50.34 O ATOM 714 CB VAL A 45 -4.947 -3.320 1.552 1.00 34.33 C ATOM 715 CG1 VAL A 45 -3.771 -3.491 2.505 1.00 4.52 C ATOM 716 CG2 VAL A 45 -5.758 -4.605 1.469 1.00 45.35 C ATOM 0 H VAL A 45 -6.978 -2.637 0.289 1.00 41.50 H new ATOM 0 HA VAL A 45 -6.246 -2.339 2.974 1.00 22.20 H new ATOM 0 HB VAL A 45 -4.545 -3.095 0.564 1.00 34.33 H new ATOM 0 HG11 VAL A 45 -3.156 -4.329 2.177 1.00 4.52 H new ATOM 0 HG12 VAL A 45 -3.171 -2.581 2.510 1.00 4.52 H new ATOM 0 HG13 VAL A 45 -4.143 -3.686 3.511 1.00 4.52 H new ATOM 0 HG21 VAL A 45 -5.108 -5.426 1.167 1.00 45.35 H new ATOM 0 HG22 VAL A 45 -6.192 -4.825 2.444 1.00 45.35 H new ATOM 0 HG23 VAL A 45 -6.556 -4.485 0.736 1.00 45.35 H new ATOM 726 N PHE A 46 -4.728 -0.297 0.861 1.00 71.53 N ATOM 727 CA PHE A 46 -3.885 0.889 0.784 1.00 20.43 C ATOM 728 C PHE A 46 -4.590 2.099 1.394 1.00 43.23 C ATOM 729 O PHE A 46 -3.955 2.931 2.041 1.00 32.14 O ATOM 730 CB PHE A 46 -3.490 1.178 -0.667 1.00 65.54 C ATOM 731 CG PHE A 46 -2.462 2.268 -0.806 1.00 11.21 C ATOM 732 CD1 PHE A 46 -1.122 2.000 -0.588 1.00 11.20 C ATOM 733 CD2 PHE A 46 -2.833 3.556 -1.159 1.00 64.11 C ATOM 734 CE1 PHE A 46 -0.170 2.993 -0.718 1.00 61.15 C ATOM 735 CE2 PHE A 46 -1.886 4.554 -1.291 1.00 53.54 C ATOM 736 CZ PHE A 46 -0.554 4.273 -1.070 1.00 23.35 C ATOM 0 H PHE A 46 -5.060 -0.641 -0.040 1.00 71.53 H new ATOM 0 HA PHE A 46 -2.979 0.696 1.358 1.00 20.43 H new ATOM 0 HB2 PHE A 46 -3.102 0.265 -1.118 1.00 65.54 H new ATOM 0 HB3 PHE A 46 -4.381 1.457 -1.229 1.00 65.54 H new ATOM 0 HD1 PHE A 46 -0.816 1.001 -0.313 1.00 11.20 H new ATOM 0 HD2 PHE A 46 -3.875 3.782 -1.333 1.00 64.11 H new ATOM 0 HE1 PHE A 46 0.872 2.769 -0.545 1.00 61.15 H new ATOM 0 HE2 PHE A 46 -2.189 5.553 -1.567 1.00 53.54 H new ATOM 0 HZ PHE A 46 0.187 5.052 -1.172 1.00 23.35 H new ATOM 746 N ARG A 47 -5.903 2.188 1.198 1.00 14.34 N ATOM 747 CA ARG A 47 -6.679 3.303 1.731 1.00 40.11 C ATOM 748 C ARG A 47 -6.670 3.284 3.254 1.00 70.53 C ATOM 749 O ARG A 47 -6.389 4.297 3.896 1.00 14.52 O ATOM 750 CB ARG A 47 -8.120 3.250 1.223 1.00 33.44 C ATOM 751 CG ARG A 47 -8.965 4.441 1.648 1.00 72.23 C ATOM 752 CD ARG A 47 -10.386 4.337 1.123 1.00 54.43 C ATOM 753 NE ARG A 47 -10.435 4.260 -0.339 1.00 72.21 N ATOM 754 CZ ARG A 47 -11.368 4.859 -1.085 1.00 41.05 C ATOM 755 NH1 ARG A 47 -12.292 5.625 -0.512 1.00 34.54 N ATOM 756 NH2 ARG A 47 -11.367 4.706 -2.404 1.00 55.10 N ATOM 0 H ARG A 47 -6.450 1.504 0.676 1.00 14.34 H new ATOM 0 HA ARG A 47 -6.217 4.228 1.386 1.00 40.11 H new ATOM 0 HB2 ARG A 47 -8.110 3.194 0.135 1.00 33.44 H new ATOM 0 HB3 ARG A 47 -8.590 2.335 1.585 1.00 33.44 H new ATOM 0 HG2 ARG A 47 -8.983 4.505 2.736 1.00 72.23 H new ATOM 0 HG3 ARG A 47 -8.508 5.361 1.282 1.00 72.23 H new ATOM 0 HD2 ARG A 47 -10.864 3.454 1.547 1.00 54.43 H new ATOM 0 HD3 ARG A 47 -10.959 5.202 1.458 1.00 54.43 H new ATOM 0 HE ARG A 47 -9.715 3.717 -0.816 1.00 72.21 H new ATOM 0 HH11 ARG A 47 -12.290 5.757 0.499 1.00 34.54 H new ATOM 0 HH12 ARG A 47 -13.003 6.081 -1.084 1.00 34.54 H new ATOM 0 HH21 ARG A 47 -10.653 4.130 -2.850 1.00 55.10 H new ATOM 0 HH22 ARG A 47 -12.080 5.164 -2.971 1.00 55.10 H new ATOM 770 N LYS A 48 -6.973 2.122 3.822 1.00 42.14 N ATOM 771 CA LYS A 48 -7.015 1.961 5.271 1.00 32.34 C ATOM 772 C LYS A 48 -5.630 2.158 5.877 1.00 31.34 C ATOM 773 O LYS A 48 -5.485 2.710 6.970 1.00 11.33 O ATOM 774 CB LYS A 48 -7.533 0.570 5.629 1.00 41.01 C ATOM 775 CG LYS A 48 -8.925 0.275 5.093 1.00 50.15 C ATOM 776 CD LYS A 48 -9.362 -1.140 5.434 1.00 3.52 C ATOM 777 CE LYS A 48 -9.547 -1.321 6.930 1.00 70.02 C ATOM 778 NZ LYS A 48 -9.966 -2.702 7.273 1.00 2.15 N ATOM 0 H LYS A 48 -7.194 1.275 3.299 1.00 42.14 H new ATOM 0 HA LYS A 48 -7.688 2.716 5.678 1.00 32.34 H new ATOM 0 HB2 LYS A 48 -6.839 -0.176 5.242 1.00 41.01 H new ATOM 0 HB3 LYS A 48 -7.542 0.464 6.714 1.00 41.01 H new ATOM 0 HG2 LYS A 48 -9.636 0.988 5.511 1.00 50.15 H new ATOM 0 HG3 LYS A 48 -8.936 0.410 4.011 1.00 50.15 H new ATOM 0 HD2 LYS A 48 -10.297 -1.367 4.921 1.00 3.52 H new ATOM 0 HD3 LYS A 48 -8.618 -1.849 5.070 1.00 3.52 H new ATOM 0 HE2 LYS A 48 -8.614 -1.087 7.442 1.00 70.02 H new ATOM 0 HE3 LYS A 48 -10.294 -0.615 7.291 1.00 70.02 H new ATOM 0 HZ1 LYS A 48 -10.081 -2.784 8.303 1.00 2.15 H new ATOM 0 HZ2 LYS A 48 -10.870 -2.917 6.805 1.00 2.15 H new ATOM 0 HZ3 LYS A 48 -9.241 -3.375 6.951 1.00 2.15 H new ATOM 792 N ALA A 49 -4.615 1.703 5.151 1.00 13.02 N ATOM 793 CA ALA A 49 -3.241 1.780 5.613 1.00 65.13 C ATOM 794 C ALA A 49 -2.818 3.214 5.884 1.00 35.41 C ATOM 795 O ALA A 49 -2.209 3.496 6.909 1.00 44.41 O ATOM 796 CB ALA A 49 -2.311 1.148 4.596 1.00 31.33 C ATOM 0 H ALA A 49 -4.724 1.274 4.232 1.00 13.02 H new ATOM 0 HA ALA A 49 -3.178 1.231 6.552 1.00 65.13 H new ATOM 0 HB1 ALA A 49 -1.283 1.212 4.954 1.00 31.33 H new ATOM 0 HB2 ALA A 49 -2.582 0.102 4.456 1.00 31.33 H new ATOM 0 HB3 ALA A 49 -2.398 1.676 3.646 1.00 31.33 H new