USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 655 SER OG : rot 70:sc= -2.66! USER MOD Set 1.2: A 677 THR OG1 : rot 113:sc= 0.695 USER MOD Set 2.1: A 661 TYR OH : rot 52:sc= 1.08 USER MOD Set 2.2: A 662 TYR OH : rot 180:sc= 0.276 USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= -0.478 X(o=-0.48,f=-0.00041) USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.157) USER MOD Single : A 679 LYS NZ :NH3+ 168:sc= -0.026 (180deg=-0.22) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.659 -1.208 3.138 1.00 0.00 N ATOM 32 CA TYR A 654 9.028 -2.504 2.933 1.00 0.00 C ATOM 33 C TYR A 654 7.514 -2.397 2.920 1.00 0.00 C ATOM 34 O TYR A 654 6.820 -3.374 2.636 1.00 0.00 O ATOM 35 CB TYR A 654 9.470 -3.472 4.028 1.00 0.00 C ATOM 36 CG TYR A 654 9.078 -3.063 5.446 1.00 0.00 C ATOM 37 CD1 TYR A 654 8.592 -1.783 5.761 1.00 0.00 C ATOM 38 CD2 TYR A 654 9.207 -3.978 6.485 1.00 0.00 C ATOM 39 CE1 TYR A 654 8.255 -1.452 7.059 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.868 -3.645 7.783 1.00 0.00 C ATOM 41 CZ TYR A 654 8.395 -2.384 8.064 1.00 0.00 C ATOM 42 OH TYR A 654 8.058 -2.052 9.356 1.00 0.00 O ATOM 0 HA TYR A 654 9.343 -2.879 1.959 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.045 -4.453 3.818 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.554 -3.578 3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 654 8.480 -1.048 4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 654 9.580 -4.969 6.273 1.00 0.00 H new ATOM 0 HE1 TYR A 654 7.882 -0.464 7.286 1.00 0.00 H new ATOM 0 HE2 TYR A 654 8.974 -4.372 8.574 1.00 0.00 H new ATOM 0 HH TYR A 654 8.214 -2.821 9.943 1.00 0.00 H new ATOM 52 N SER A 655 7.003 -1.216 3.212 1.00 0.00 N ATOM 53 CA SER A 655 5.574 -1.002 3.214 1.00 0.00 C ATOM 54 C SER A 655 5.141 -0.324 1.929 1.00 0.00 C ATOM 55 O SER A 655 4.092 0.313 1.861 1.00 0.00 O ATOM 56 CB SER A 655 5.175 -0.177 4.423 1.00 0.00 C ATOM 57 OG SER A 655 4.167 -0.835 5.169 1.00 0.00 O ATOM 0 H SER A 655 7.557 -0.394 3.450 1.00 0.00 H new ATOM 0 HA SER A 655 5.070 -1.967 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.046 -0.003 5.054 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.816 0.800 4.100 1.00 0.00 H new ATOM 0 HG SER A 655 4.547 -1.625 5.607 1.00 0.00 H new ATOM 63 N ALA A 656 5.963 -0.483 0.907 1.00 0.00 N ATOM 64 CA ALA A 656 5.690 0.078 -0.396 1.00 0.00 C ATOM 65 C ALA A 656 5.339 -1.033 -1.353 1.00 0.00 C ATOM 66 O ALA A 656 4.473 -0.879 -2.216 1.00 0.00 O ATOM 67 CB ALA A 656 6.892 0.844 -0.920 1.00 0.00 C ATOM 0 H ALA A 656 6.837 -1.005 0.961 1.00 0.00 H new ATOM 0 HA ALA A 656 4.854 0.772 -0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.661 1.256 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.134 1.655 -0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.745 0.171 -1.001 1.00 0.00 H new ATOM 73 N GLN A 657 6.024 -2.161 -1.201 1.00 0.00 N ATOM 74 CA GLN A 657 5.775 -3.292 -2.067 1.00 0.00 C ATOM 75 C GLN A 657 4.362 -3.824 -1.859 1.00 0.00 C ATOM 76 O GLN A 657 3.748 -4.355 -2.785 1.00 0.00 O ATOM 77 CB GLN A 657 6.811 -4.394 -1.837 1.00 0.00 C ATOM 78 CG GLN A 657 6.631 -5.599 -2.745 1.00 0.00 C ATOM 79 CD GLN A 657 7.624 -5.617 -3.890 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.170 -6.664 -4.238 1.00 0.00 O ATOM 81 NE2 GLN A 657 7.865 -4.453 -4.483 1.00 0.00 N ATOM 0 H GLN A 657 6.745 -2.310 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 657 5.866 -2.957 -3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.808 -3.981 -1.989 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.757 -4.721 -0.799 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.741 -6.511 -2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 657 5.618 -5.599 -3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 657 7.390 -3.609 -4.162 1.00 0.00 H new ATOM 0 HE22 GLN A 657 8.525 -4.403 -5.259 1.00 0.00 H new ATOM 90 N TRP A 658 3.833 -3.653 -0.648 1.00 0.00 N ATOM 91 CA TRP A 658 2.477 -4.095 -0.351 1.00 0.00 C ATOM 92 C TRP A 658 1.502 -2.982 -0.688 1.00 0.00 C ATOM 93 O TRP A 658 0.356 -3.227 -1.056 1.00 0.00 O ATOM 94 CB TRP A 658 2.323 -4.499 1.118 1.00 0.00 C ATOM 95 CG TRP A 658 2.743 -5.906 1.389 1.00 0.00 C ATOM 96 CD1 TRP A 658 1.974 -6.932 1.859 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.048 -6.435 1.203 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.735 -8.072 1.974 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.016 -7.789 1.575 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.240 -5.882 0.753 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.145 -8.603 1.509 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.362 -6.685 0.686 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.308 -8.035 1.062 1.00 0.00 C ATOM 0 H TRP A 658 4.320 -3.216 0.135 1.00 0.00 H new ATOM 0 HA TRP A 658 2.263 -4.975 -0.958 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.914 -3.825 1.737 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.282 -4.374 1.415 1.00 0.00 H new ATOM 0 HD1 TRP A 658 0.925 -6.859 2.104 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.401 -8.978 2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.289 -4.843 0.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.104 -9.642 1.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.295 -6.267 0.339 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.201 -8.639 0.998 1.00 0.00 H new ATOM 114 N ALA A 659 1.975 -1.749 -0.575 1.00 0.00 N ATOM 115 CA ALA A 659 1.152 -0.600 -0.888 1.00 0.00 C ATOM 116 C ALA A 659 1.092 -0.383 -2.395 1.00 0.00 C ATOM 117 O ALA A 659 0.345 0.467 -2.871 1.00 0.00 O ATOM 118 CB ALA A 659 1.681 0.646 -0.192 1.00 0.00 C ATOM 0 H ALA A 659 2.922 -1.524 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 659 0.143 -0.793 -0.525 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.048 1.498 -0.441 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.674 0.491 0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.701 0.843 -0.523 1.00 0.00 H new ATOM 124 N GLU A 660 1.889 -1.149 -3.145 1.00 0.00 N ATOM 125 CA GLU A 660 1.911 -1.016 -4.593 1.00 0.00 C ATOM 126 C GLU A 660 0.896 -1.934 -5.252 1.00 0.00 C ATOM 127 O GLU A 660 0.175 -1.521 -6.161 1.00 0.00 O ATOM 128 CB GLU A 660 3.311 -1.298 -5.140 1.00 0.00 C ATOM 129 CG GLU A 660 4.187 -0.059 -5.236 1.00 0.00 C ATOM 130 CD GLU A 660 4.219 0.525 -6.635 1.00 0.00 C ATOM 131 OE1 GLU A 660 4.046 -0.246 -7.603 1.00 0.00 O ATOM 132 OE2 GLU A 660 4.417 1.751 -6.763 1.00 0.00 O ATOM 0 H GLU A 660 2.519 -1.859 -2.773 1.00 0.00 H new ATOM 0 HA GLU A 660 1.640 0.012 -4.832 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.802 -2.031 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.222 -1.748 -6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.821 0.695 -4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 660 5.202 -0.311 -4.928 1.00 0.00 H new ATOM 139 N TYR A 661 0.834 -3.172 -4.794 1.00 0.00 N ATOM 140 CA TYR A 661 -0.109 -4.126 -5.355 1.00 0.00 C ATOM 141 C TYR A 661 -1.525 -3.826 -4.880 1.00 0.00 C ATOM 142 O TYR A 661 -2.498 -4.250 -5.503 1.00 0.00 O ATOM 143 CB TYR A 661 0.306 -5.562 -5.015 1.00 0.00 C ATOM 144 CG TYR A 661 -0.114 -6.028 -3.639 1.00 0.00 C ATOM 145 CD1 TYR A 661 0.425 -5.458 -2.490 1.00 0.00 C ATOM 146 CD2 TYR A 661 -1.048 -7.045 -3.494 1.00 0.00 C ATOM 147 CE1 TYR A 661 0.038 -5.897 -1.235 1.00 0.00 C ATOM 148 CE2 TYR A 661 -1.436 -7.486 -2.244 1.00 0.00 C ATOM 149 CZ TYR A 661 -0.890 -6.909 -1.118 1.00 0.00 C ATOM 150 OH TYR A 661 -1.273 -7.346 0.128 1.00 0.00 O ATOM 0 H TYR A 661 1.419 -3.539 -4.043 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.097 -4.027 -6.440 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.120 -6.235 -5.758 1.00 0.00 H new ATOM 0 HB3 TYR A 661 1.390 -5.642 -5.097 1.00 0.00 H new ATOM 0 HD1 TYR A 661 1.153 -4.665 -2.578 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -1.479 -7.499 -4.374 1.00 0.00 H new ATOM 0 HE1 TYR A 661 0.463 -5.447 -0.350 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -2.163 -8.279 -2.150 1.00 0.00 H new ATOM 0 HH TYR A 661 -1.554 -6.580 0.671 1.00 0.00 H new ATOM 160 N TYR A 662 -1.642 -3.065 -3.794 1.00 0.00 N ATOM 161 CA TYR A 662 -2.948 -2.693 -3.281 1.00 0.00 C ATOM 162 C TYR A 662 -3.591 -1.671 -4.207 1.00 0.00 C ATOM 163 O TYR A 662 -4.815 -1.605 -4.323 1.00 0.00 O ATOM 164 CB TYR A 662 -2.832 -2.105 -1.877 1.00 0.00 C ATOM 165 CG TYR A 662 -2.664 -3.134 -0.782 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.247 -4.394 -0.870 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.926 -2.832 0.348 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.092 -5.320 0.142 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.766 -3.750 1.363 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.349 -4.994 1.257 1.00 0.00 C ATOM 171 OH TYR A 662 -2.193 -5.914 2.269 1.00 0.00 O ATOM 0 H TYR A 662 -0.853 -2.699 -3.260 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.567 -3.589 -3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -1.983 -1.422 -1.851 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.723 -1.513 -1.669 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -3.829 -4.651 -1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.467 -1.859 0.436 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.550 -6.295 0.061 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.186 -3.496 2.238 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.641 -5.527 2.981 1.00 0.00 H new ATOM 181 N ARG A 663 -2.754 -0.872 -4.867 1.00 0.00 N ATOM 182 CA ARG A 663 -3.240 0.148 -5.785 1.00 0.00 C ATOM 183 C ARG A 663 -3.903 -0.476 -7.009 1.00 0.00 C ATOM 184 O ARG A 663 -4.525 0.226 -7.807 1.00 0.00 O ATOM 185 CB ARG A 663 -2.095 1.058 -6.232 1.00 0.00 C ATOM 186 CG ARG A 663 -1.264 1.598 -5.083 1.00 0.00 C ATOM 187 CD ARG A 663 -2.091 2.476 -4.157 1.00 0.00 C ATOM 188 NE ARG A 663 -1.370 3.682 -3.757 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.959 4.768 -3.263 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.276 4.804 -3.105 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.228 5.823 -2.927 1.00 0.00 N ATOM 0 H ARG A 663 -1.738 -0.914 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.984 0.739 -5.252 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.446 0.504 -6.910 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.506 1.895 -6.797 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.842 0.768 -4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.426 2.173 -5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.018 2.757 -4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -2.367 1.907 -3.269 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.356 3.692 -3.863 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.843 3.996 -3.363 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.722 5.640 -2.726 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.215 5.801 -3.047 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.679 6.656 -2.548 1.00 0.00 H new ATOM 205 N SER A 664 -3.763 -1.791 -7.168 1.00 0.00 N ATOM 206 CA SER A 664 -4.351 -2.474 -8.314 1.00 0.00 C ATOM 207 C SER A 664 -5.349 -3.547 -7.895 1.00 0.00 C ATOM 208 O SER A 664 -6.226 -3.921 -8.672 1.00 0.00 O ATOM 209 CB SER A 664 -3.256 -3.088 -9.189 1.00 0.00 C ATOM 210 OG SER A 664 -3.545 -2.914 -10.564 1.00 0.00 O ATOM 0 H SER A 664 -3.253 -2.397 -6.525 1.00 0.00 H new ATOM 0 HA SER A 664 -4.896 -1.726 -8.889 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.297 -2.626 -8.954 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.161 -4.151 -8.966 1.00 0.00 H new ATOM 0 HG SER A 664 -2.830 -3.313 -11.102 1.00 0.00 H new ATOM 216 N VAL A 665 -5.228 -4.032 -6.668 1.00 0.00 N ATOM 217 CA VAL A 665 -6.140 -5.050 -6.167 1.00 0.00 C ATOM 218 C VAL A 665 -7.310 -4.402 -5.438 1.00 0.00 C ATOM 219 O VAL A 665 -7.841 -4.957 -4.476 1.00 0.00 O ATOM 220 CB VAL A 665 -5.430 -6.031 -5.214 1.00 0.00 C ATOM 221 CG1 VAL A 665 -6.336 -7.209 -4.884 1.00 0.00 C ATOM 222 CG2 VAL A 665 -4.115 -6.509 -5.817 1.00 0.00 C ATOM 0 H VAL A 665 -4.511 -3.739 -6.004 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.505 -5.609 -7.029 1.00 0.00 H new ATOM 0 HB VAL A 665 -5.206 -5.506 -4.286 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -5.816 -7.890 -4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -7.244 -6.846 -4.403 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -6.597 -7.736 -5.802 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -3.629 -7.201 -5.129 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.311 -7.015 -6.762 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -3.463 -5.653 -5.992 1.00 0.00 H new ATOM 232 N GLY A 666 -7.697 -3.210 -5.892 1.00 0.00 N ATOM 233 CA GLY A 666 -8.788 -2.498 -5.260 1.00 0.00 C ATOM 234 C GLY A 666 -8.534 -2.287 -3.789 1.00 0.00 C ATOM 235 O GLY A 666 -9.468 -2.169 -2.997 1.00 0.00 O ATOM 0 H GLY A 666 -7.273 -2.729 -6.685 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.925 -1.533 -5.748 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.714 -3.057 -5.393 1.00 0.00 H new ATOM 239 N LYS A 667 -7.258 -2.235 -3.425 1.00 0.00 N ATOM 240 CA LYS A 667 -6.879 -2.032 -2.036 1.00 0.00 C ATOM 241 C LYS A 667 -6.149 -0.711 -1.859 1.00 0.00 C ATOM 242 O LYS A 667 -5.495 -0.477 -0.843 1.00 0.00 O ATOM 243 CB LYS A 667 -6.016 -3.190 -1.538 1.00 0.00 C ATOM 244 CG LYS A 667 -6.626 -4.559 -1.804 1.00 0.00 C ATOM 245 CD LYS A 667 -6.761 -5.370 -0.526 1.00 0.00 C ATOM 246 CE LYS A 667 -6.566 -6.857 -0.786 1.00 0.00 C ATOM 247 NZ LYS A 667 -7.693 -7.666 -0.245 1.00 0.00 N ATOM 0 H LYS A 667 -6.474 -2.330 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.791 -1.999 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.039 -3.137 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.852 -3.076 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.607 -4.438 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.005 -5.102 -2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -6.026 -5.028 0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.745 -5.202 -0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -6.477 -7.030 -1.859 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.632 -7.186 -0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -7.523 -8.673 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -7.763 -7.521 0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -8.581 -7.370 -0.697 1.00 0.00 H new ATOM 261 N ILE A 668 -6.284 0.153 -2.854 1.00 0.00 N ATOM 262 CA ILE A 668 -5.655 1.469 -2.825 1.00 0.00 C ATOM 263 C ILE A 668 -5.894 2.159 -1.488 1.00 0.00 C ATOM 264 O ILE A 668 -5.010 2.830 -0.955 1.00 0.00 O ATOM 265 CB ILE A 668 -6.183 2.374 -3.963 1.00 0.00 C ATOM 266 CG1 ILE A 668 -7.614 2.843 -3.664 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.134 1.645 -5.299 1.00 0.00 C ATOM 268 CD1 ILE A 668 -8.208 3.712 -4.753 1.00 0.00 C ATOM 0 H ILE A 668 -6.827 -0.034 -3.697 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.585 1.313 -2.965 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.538 3.250 -4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -8.251 1.970 -3.520 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -7.617 3.398 -2.726 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.510 2.300 -6.085 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -5.105 1.364 -5.522 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -6.752 0.749 -5.247 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -9.220 4.005 -4.473 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -7.594 4.603 -4.882 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -8.238 3.153 -5.688 1.00 0.00 H new ATOM 280 N GLU A 669 -7.096 1.984 -0.952 1.00 0.00 N ATOM 281 CA GLU A 669 -7.450 2.590 0.326 1.00 0.00 C ATOM 282 C GLU A 669 -6.590 2.022 1.443 1.00 0.00 C ATOM 283 O GLU A 669 -5.795 2.738 2.052 1.00 0.00 O ATOM 284 CB GLU A 669 -8.932 2.364 0.634 1.00 0.00 C ATOM 285 CG GLU A 669 -9.530 3.417 1.552 1.00 0.00 C ATOM 286 CD GLU A 669 -9.871 4.701 0.821 1.00 0.00 C ATOM 287 OE1 GLU A 669 -10.949 4.757 0.192 1.00 0.00 O ATOM 288 OE2 GLU A 669 -9.061 5.649 0.877 1.00 0.00 O ATOM 0 H GLU A 669 -7.838 1.431 -1.380 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.267 3.662 0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.491 2.350 -0.302 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.054 1.383 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -10.431 3.018 2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.826 3.636 2.355 1.00 0.00 H new ATOM 295 N GLU A 670 -6.738 0.728 1.702 1.00 0.00 N ATOM 296 CA GLU A 670 -5.956 0.074 2.741 1.00 0.00 C ATOM 297 C GLU A 670 -4.468 0.243 2.470 1.00 0.00 C ATOM 298 O GLU A 670 -3.652 0.189 3.390 1.00 0.00 O ATOM 299 CB GLU A 670 -6.311 -1.413 2.827 1.00 0.00 C ATOM 300 CG GLU A 670 -7.726 -1.673 3.317 1.00 0.00 C ATOM 301 CD GLU A 670 -8.710 -1.860 2.180 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.834 -0.940 1.344 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.358 -2.927 2.124 1.00 0.00 O ATOM 0 H GLU A 670 -7.388 0.115 1.210 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.194 0.543 3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.187 -1.865 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.607 -1.908 3.496 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.731 -2.562 3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.050 -0.839 3.940 1.00 0.00 H new ATOM 310 N ALA A 671 -4.118 0.472 1.206 1.00 0.00 N ATOM 311 CA ALA A 671 -2.728 0.672 0.844 1.00 0.00 C ATOM 312 C ALA A 671 -2.195 1.931 1.511 1.00 0.00 C ATOM 313 O ALA A 671 -1.016 2.014 1.847 1.00 0.00 O ATOM 314 CB ALA A 671 -2.575 0.767 -0.667 1.00 0.00 C ATOM 0 H ALA A 671 -4.774 0.522 0.427 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.150 -0.184 1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.525 0.917 -0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.930 -0.155 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.161 1.607 -1.040 1.00 0.00 H new ATOM 320 N GLU A 672 -3.080 2.912 1.709 1.00 0.00 N ATOM 321 CA GLU A 672 -2.700 4.173 2.343 1.00 0.00 C ATOM 322 C GLU A 672 -1.945 3.920 3.640 1.00 0.00 C ATOM 323 O GLU A 672 -0.853 4.451 3.847 1.00 0.00 O ATOM 324 CB GLU A 672 -3.938 5.029 2.613 1.00 0.00 C ATOM 325 CG GLU A 672 -4.563 5.611 1.355 1.00 0.00 C ATOM 326 CD GLU A 672 -5.649 6.624 1.657 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.413 7.513 2.503 1.00 0.00 O ATOM 328 OE2 GLU A 672 -6.735 6.530 1.047 1.00 0.00 O ATOM 0 H GLU A 672 -4.062 2.856 1.439 1.00 0.00 H new ATOM 0 HA GLU A 672 -2.042 4.711 1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.682 4.424 3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.666 5.844 3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.787 6.085 0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.982 4.803 0.755 1.00 0.00 H new ATOM 335 N ALA A 673 -2.521 3.093 4.501 1.00 0.00 N ATOM 336 CA ALA A 673 -1.884 2.755 5.770 1.00 0.00 C ATOM 337 C ALA A 673 -0.526 2.146 5.517 1.00 0.00 C ATOM 338 O ALA A 673 0.508 2.681 5.916 1.00 0.00 O ATOM 339 CB ALA A 673 -2.728 1.759 6.541 1.00 0.00 C ATOM 0 H ALA A 673 -3.424 2.644 4.347 1.00 0.00 H new ATOM 0 HA ALA A 673 -1.781 3.670 6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.237 1.519 7.484 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -3.708 2.191 6.742 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -2.846 0.850 5.952 1.00 0.00 H new ATOM 345 N ILE A 674 -0.558 1.015 4.843 1.00 0.00 N ATOM 346 CA ILE A 674 0.644 0.284 4.501 1.00 0.00 C ATOM 347 C ILE A 674 1.648 1.206 3.810 1.00 0.00 C ATOM 348 O ILE A 674 2.849 0.973 3.868 1.00 0.00 O ATOM 349 CB ILE A 674 0.314 -0.965 3.623 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.204 -1.060 2.385 1.00 0.00 C ATOM 351 CG2 ILE A 674 -1.147 -0.967 3.201 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.525 -1.720 2.664 1.00 0.00 C ATOM 0 H ILE A 674 -1.419 0.576 4.517 1.00 0.00 H new ATOM 0 HA ILE A 674 1.099 -0.081 5.422 1.00 0.00 H new ATOM 0 HB ILE A 674 0.512 -1.837 4.246 1.00 0.00 H new ATOM 0 HG12 ILE A 674 0.681 -1.619 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.380 -0.059 1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -1.348 -1.848 2.591 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.782 -0.987 4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -1.360 -0.068 2.622 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.113 -1.759 1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 674 3.065 -1.148 3.418 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.356 -2.733 3.029 1.00 0.00 H new ATOM 364 N GLU A 675 1.155 2.261 3.169 1.00 0.00 N ATOM 365 CA GLU A 675 2.033 3.206 2.488 1.00 0.00 C ATOM 366 C GLU A 675 2.730 4.128 3.483 1.00 0.00 C ATOM 367 O GLU A 675 3.659 4.848 3.121 1.00 0.00 O ATOM 368 CB GLU A 675 1.249 4.037 1.469 1.00 0.00 C ATOM 369 CG GLU A 675 1.910 4.105 0.102 1.00 0.00 C ATOM 370 CD GLU A 675 0.938 4.484 -0.997 1.00 0.00 C ATOM 371 OE1 GLU A 675 -0.235 4.058 -0.926 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.347 5.209 -1.928 1.00 0.00 O ATOM 0 H GLU A 675 0.161 2.482 3.107 1.00 0.00 H new ATOM 0 HA GLU A 675 2.793 2.628 1.963 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.250 3.615 1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.127 5.049 1.855 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.722 4.832 0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.356 3.138 -0.130 1.00 0.00 H new ATOM 379 N LYS A 676 2.280 4.116 4.734 1.00 0.00 N ATOM 380 CA LYS A 676 2.884 4.964 5.752 1.00 0.00 C ATOM 381 C LYS A 676 4.014 4.249 6.483 1.00 0.00 C ATOM 382 O LYS A 676 4.774 4.881 7.217 1.00 0.00 O ATOM 383 CB LYS A 676 1.824 5.442 6.748 1.00 0.00 C ATOM 384 CG LYS A 676 1.843 6.944 6.983 1.00 0.00 C ATOM 385 CD LYS A 676 2.477 7.291 8.320 1.00 0.00 C ATOM 386 CE LYS A 676 2.111 8.699 8.761 1.00 0.00 C ATOM 387 NZ LYS A 676 2.371 9.703 7.693 1.00 0.00 N ATOM 0 H LYS A 676 1.509 3.535 5.063 1.00 0.00 H new ATOM 0 HA LYS A 676 3.312 5.830 5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.838 5.152 6.384 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.975 4.932 7.699 1.00 0.00 H new ATOM 0 HG2 LYS A 676 2.395 7.432 6.180 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.825 7.331 6.951 1.00 0.00 H new ATOM 0 HD2 LYS A 676 2.151 6.576 9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 676 3.561 7.202 8.244 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.057 8.730 9.039 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.683 8.960 9.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 2.304 10.661 8.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 3.324 9.556 7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 1.667 9.594 6.936 1.00 0.00 H new ATOM 401 N THR A 677 4.150 2.940 6.274 1.00 0.00 N ATOM 402 CA THR A 677 5.227 2.204 6.924 1.00 0.00 C ATOM 403 C THR A 677 6.471 2.209 6.047 1.00 0.00 C ATOM 404 O THR A 677 7.584 2.037 6.542 1.00 0.00 O ATOM 405 CB THR A 677 4.816 0.770 7.265 1.00 0.00 C ATOM 406 OG1 THR A 677 3.469 0.530 6.897 1.00 0.00 O ATOM 407 CG2 THR A 677 4.944 0.453 8.740 1.00 0.00 C ATOM 0 H THR A 677 3.543 2.381 5.675 1.00 0.00 H new ATOM 0 HA THR A 677 5.451 2.708 7.864 1.00 0.00 H new ATOM 0 HB THR A 677 5.499 0.132 6.703 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.441 -0.118 6.163 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.638 -0.578 8.918 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.980 0.583 9.052 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.306 1.125 9.313 1.00 0.00 H new ATOM 415 N LEU A 678 6.290 2.429 4.742 1.00 0.00 N ATOM 416 CA LEU A 678 7.428 2.476 3.836 1.00 0.00 C ATOM 417 C LEU A 678 8.303 3.671 4.180 1.00 0.00 C ATOM 418 O LEU A 678 9.509 3.662 3.933 1.00 0.00 O ATOM 419 CB LEU A 678 6.984 2.544 2.375 1.00 0.00 C ATOM 420 CG LEU A 678 6.121 3.749 2.008 1.00 0.00 C ATOM 421 CD1 LEU A 678 6.987 4.888 1.495 1.00 0.00 C ATOM 422 CD2 LEU A 678 5.081 3.355 0.969 1.00 0.00 C ATOM 0 H LEU A 678 5.382 2.574 4.300 1.00 0.00 H new ATOM 0 HA LEU A 678 8.000 1.557 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 678 7.872 2.549 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.429 1.636 2.139 1.00 0.00 H new ATOM 0 HG LEU A 678 5.603 4.092 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.355 5.738 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 678 7.696 5.183 2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.532 4.560 0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 678 4.472 4.223 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.582 2.990 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 678 4.442 2.569 1.373 1.00 0.00 H new ATOM 434 N LYS A 679 7.694 4.697 4.780 1.00 0.00 N ATOM 435 CA LYS A 679 8.440 5.881 5.183 1.00 0.00 C ATOM 436 C LYS A 679 9.517 5.514 6.209 1.00 0.00 C ATOM 437 O LYS A 679 10.373 6.334 6.539 1.00 0.00 O ATOM 438 CB LYS A 679 7.495 6.933 5.768 1.00 0.00 C ATOM 439 CG LYS A 679 6.562 7.551 4.738 1.00 0.00 C ATOM 440 CD LYS A 679 6.245 9.000 5.073 1.00 0.00 C ATOM 441 CE LYS A 679 5.340 9.629 4.027 1.00 0.00 C ATOM 442 NZ LYS A 679 4.030 8.927 3.930 1.00 0.00 N ATOM 0 H LYS A 679 6.697 4.728 4.994 1.00 0.00 H new ATOM 0 HA LYS A 679 8.926 6.297 4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.899 6.475 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 679 8.086 7.723 6.231 1.00 0.00 H new ATOM 0 HG2 LYS A 679 7.021 7.497 3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 679 5.637 6.976 4.692 1.00 0.00 H new ATOM 0 HD2 LYS A 679 5.764 9.052 6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 679 7.172 9.569 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 679 5.172 10.677 4.275 1.00 0.00 H new ATOM 0 HE3 LYS A 679 5.836 9.607 3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 3.371 9.498 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 4.165 8.001 3.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 3.637 8.791 4.883 1.00 0.00 H new