USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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 Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 144:sc= -2.49 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot -61:sc= 1.07 USER MOD Single : A 667 LYS NZ :NH3+ 171:sc= 0.276 (180deg=0.186) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 68:sc= -1.32! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.878 2.601 7.337 1.00 0.00 N ATOM 32 CA TYR A 654 5.213 2.302 5.947 1.00 0.00 C ATOM 33 C TYR A 654 4.009 2.464 5.019 1.00 0.00 C ATOM 34 O TYR A 654 4.145 2.347 3.803 1.00 0.00 O ATOM 35 CB TYR A 654 5.771 0.877 5.826 1.00 0.00 C ATOM 36 CG TYR A 654 4.896 -0.214 6.432 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.684 0.074 7.065 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.296 -1.547 6.377 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.912 -0.922 7.615 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.520 -2.551 6.927 1.00 0.00 C ATOM 41 CZ TYR A 654 3.330 -2.233 7.545 1.00 0.00 C ATOM 42 OH TYR A 654 2.557 -3.229 8.096 1.00 0.00 O ATOM 0 HA TYR A 654 5.973 3.020 5.638 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.926 0.653 4.771 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.749 0.845 6.306 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.347 1.098 7.123 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.229 -1.801 5.896 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.979 -0.677 8.101 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.845 -3.579 6.872 1.00 0.00 H new ATOM 0 HH TYR A 654 2.994 -4.096 7.959 1.00 0.00 H new ATOM 52 N SER A 655 2.837 2.732 5.592 1.00 0.00 N ATOM 53 CA SER A 655 1.617 2.900 4.811 1.00 0.00 C ATOM 54 C SER A 655 1.842 3.778 3.583 1.00 0.00 C ATOM 55 O SER A 655 1.197 3.595 2.553 1.00 0.00 O ATOM 56 CB SER A 655 0.515 3.489 5.695 1.00 0.00 C ATOM 57 OG SER A 655 -0.297 4.400 4.974 1.00 0.00 O ATOM 0 H SER A 655 2.708 2.837 6.598 1.00 0.00 H new ATOM 0 HA SER A 655 1.310 1.918 4.452 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.104 2.684 6.092 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.964 3.997 6.549 1.00 0.00 H new ATOM 0 HG SER A 655 -1.226 4.319 5.275 1.00 0.00 H new ATOM 63 N ALA A 656 2.757 4.728 3.688 1.00 0.00 N ATOM 64 CA ALA A 656 3.042 5.612 2.569 1.00 0.00 C ATOM 65 C ALA A 656 3.640 4.841 1.413 1.00 0.00 C ATOM 66 O ALA A 656 3.032 4.719 0.348 1.00 0.00 O ATOM 67 CB ALA A 656 3.981 6.731 2.988 1.00 0.00 C ATOM 0 H ALA A 656 3.310 4.906 4.527 1.00 0.00 H new ATOM 0 HA ALA A 656 2.099 6.052 2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 656 4.179 7.379 2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.520 7.313 3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.918 6.305 3.345 1.00 0.00 H new ATOM 73 N GLN A 657 4.834 4.324 1.628 1.00 0.00 N ATOM 74 CA GLN A 657 5.516 3.564 0.599 1.00 0.00 C ATOM 75 C GLN A 657 4.793 2.247 0.335 1.00 0.00 C ATOM 76 O GLN A 657 4.949 1.647 -0.728 1.00 0.00 O ATOM 77 CB GLN A 657 6.966 3.297 1.003 1.00 0.00 C ATOM 78 CG GLN A 657 7.920 3.203 -0.177 1.00 0.00 C ATOM 79 CD GLN A 657 8.553 4.537 -0.521 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.893 5.575 -0.501 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.842 4.514 -0.841 1.00 0.00 N ATOM 0 H GLN A 657 5.350 4.416 2.503 1.00 0.00 H new ATOM 0 HA GLN A 657 5.511 4.152 -0.318 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.301 4.093 1.668 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.011 2.367 1.571 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.704 2.481 0.051 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.381 2.825 -1.046 1.00 0.00 H new ATOM 0 HE21 GLN A 657 10.351 3.630 -0.845 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.323 5.380 -1.083 1.00 0.00 H new ATOM 90 N TRP A 658 4.004 1.796 1.311 1.00 0.00 N ATOM 91 CA TRP A 658 3.270 0.546 1.175 1.00 0.00 C ATOM 92 C TRP A 658 1.955 0.759 0.445 1.00 0.00 C ATOM 93 O TRP A 658 1.483 -0.136 -0.253 1.00 0.00 O ATOM 94 CB TRP A 658 3.008 -0.091 2.542 1.00 0.00 C ATOM 95 CG TRP A 658 3.949 -1.209 2.876 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.646 -2.355 3.554 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.343 -1.291 2.553 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.765 -3.143 3.671 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.818 -2.512 3.065 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.235 -0.452 1.879 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.144 -2.912 2.925 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.551 -0.851 1.741 1.00 0.00 C ATOM 103 CH2 TRP A 658 7.995 -2.071 2.262 1.00 0.00 C ATOM 0 H TRP A 658 3.860 2.278 2.198 1.00 0.00 H new ATOM 0 HA TRP A 658 3.889 -0.131 0.587 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.083 0.677 3.311 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.986 -0.469 2.567 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.669 -2.605 3.942 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.805 -4.051 4.134 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.902 0.492 1.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.489 -3.854 3.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.248 -0.210 1.222 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.030 -2.354 2.138 1.00 0.00 H new ATOM 114 N ALA A 659 1.373 1.949 0.570 1.00 0.00 N ATOM 115 CA ALA A 659 0.130 2.229 -0.126 1.00 0.00 C ATOM 116 C ALA A 659 0.462 2.596 -1.558 1.00 0.00 C ATOM 117 O ALA A 659 -0.330 2.381 -2.474 1.00 0.00 O ATOM 118 CB ALA A 659 -0.652 3.344 0.560 1.00 0.00 C ATOM 0 H ALA A 659 1.736 2.717 1.135 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.507 1.345 -0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.577 3.529 0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.887 3.048 1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.052 4.254 0.575 1.00 0.00 H new ATOM 124 N GLU A 660 1.670 3.127 -1.732 1.00 0.00 N ATOM 125 CA GLU A 660 2.169 3.511 -3.037 1.00 0.00 C ATOM 126 C GLU A 660 2.095 2.337 -3.989 1.00 0.00 C ATOM 127 O GLU A 660 1.827 2.498 -5.180 1.00 0.00 O ATOM 128 CB GLU A 660 3.617 3.983 -2.915 1.00 0.00 C ATOM 129 CG GLU A 660 3.814 5.415 -3.348 1.00 0.00 C ATOM 130 CD GLU A 660 5.163 5.971 -2.936 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.192 5.434 -3.396 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.190 6.945 -2.154 1.00 0.00 O ATOM 0 H GLU A 660 2.325 3.300 -0.969 1.00 0.00 H new ATOM 0 HA GLU A 660 1.554 4.322 -3.427 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.941 3.875 -1.880 1.00 0.00 H new ATOM 0 HB3 GLU A 660 4.255 3.337 -3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.715 5.479 -4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 660 3.025 6.032 -2.918 1.00 0.00 H new ATOM 139 N TYR A 661 2.331 1.153 -3.449 1.00 0.00 N ATOM 140 CA TYR A 661 2.287 -0.054 -4.246 1.00 0.00 C ATOM 141 C TYR A 661 0.864 -0.352 -4.658 1.00 0.00 C ATOM 142 O TYR A 661 0.537 -0.362 -5.839 1.00 0.00 O ATOM 143 CB TYR A 661 2.881 -1.211 -3.455 1.00 0.00 C ATOM 144 CG TYR A 661 4.340 -0.995 -3.174 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.204 -0.725 -4.217 1.00 0.00 C ATOM 146 CD2 TYR A 661 4.851 -1.032 -1.884 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.538 -0.503 -3.997 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.193 -0.802 -1.648 1.00 0.00 C ATOM 149 CZ TYR A 661 7.035 -0.537 -2.710 1.00 0.00 C ATOM 150 OH TYR A 661 8.371 -0.298 -2.484 1.00 0.00 O ATOM 0 H TYR A 661 2.554 1.005 -2.465 1.00 0.00 H new ATOM 0 HA TYR A 661 2.878 0.086 -5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.341 -1.325 -2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.750 -2.139 -4.012 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.821 -0.688 -5.226 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.192 -1.243 -1.055 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.198 -0.302 -4.828 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.581 -0.829 -0.640 1.00 0.00 H new ATOM 0 HH TYR A 661 8.556 -0.359 -1.524 1.00 0.00 H new ATOM 160 N TYR A 662 0.016 -0.562 -3.674 1.00 0.00 N ATOM 161 CA TYR A 662 -1.383 -0.839 -3.931 1.00 0.00 C ATOM 162 C TYR A 662 -2.018 0.296 -4.721 1.00 0.00 C ATOM 163 O TYR A 662 -3.031 0.104 -5.386 1.00 0.00 O ATOM 164 CB TYR A 662 -2.105 -1.070 -2.611 1.00 0.00 C ATOM 165 CG TYR A 662 -1.344 -2.007 -1.716 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.206 -3.350 -2.032 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.737 -1.535 -0.573 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.485 -4.200 -1.218 1.00 0.00 C ATOM 169 CE2 TYR A 662 -0.011 -2.367 0.247 1.00 0.00 C ATOM 170 CZ TYR A 662 0.114 -3.703 -0.077 1.00 0.00 C ATOM 171 OH TYR A 662 0.838 -4.541 0.739 1.00 0.00 O ATOM 0 H TYR A 662 0.271 -0.546 -2.686 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.468 -1.742 -4.535 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.247 -0.116 -2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.097 -1.478 -2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.669 -3.736 -2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.833 -0.491 -0.316 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.390 -5.246 -1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.458 -1.978 1.138 1.00 0.00 H new ATOM 0 HH TYR A 662 1.193 -4.032 1.497 1.00 0.00 H new ATOM 181 N ARG A 663 -1.404 1.479 -4.670 1.00 0.00 N ATOM 182 CA ARG A 663 -1.919 2.617 -5.413 1.00 0.00 C ATOM 183 C ARG A 663 -1.436 2.582 -6.859 1.00 0.00 C ATOM 184 O ARG A 663 -1.775 3.456 -7.657 1.00 0.00 O ATOM 185 CB ARG A 663 -1.508 3.936 -4.755 1.00 0.00 C ATOM 186 CG ARG A 663 -2.647 4.632 -4.025 1.00 0.00 C ATOM 187 CD ARG A 663 -2.330 4.843 -2.553 1.00 0.00 C ATOM 188 NE ARG A 663 -2.199 6.259 -2.218 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.108 6.982 -2.460 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.049 6.426 -3.038 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.074 8.264 -2.124 1.00 0.00 N ATOM 0 H ARG A 663 -0.561 1.668 -4.128 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.007 2.552 -5.405 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.699 3.744 -4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -1.113 4.606 -5.519 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.845 5.595 -4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.556 4.038 -4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.118 4.398 -1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.404 4.324 -2.304 1.00 0.00 H new ATOM 0 HE ARG A 663 -2.991 6.721 -1.772 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.069 5.440 -3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.784 6.985 -3.221 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -1.884 8.696 -1.680 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.238 8.818 -2.310 1.00 0.00 H new ATOM 205 N SER A 664 -0.646 1.567 -7.193 1.00 0.00 N ATOM 206 CA SER A 664 -0.126 1.422 -8.542 1.00 0.00 C ATOM 207 C SER A 664 0.392 0.009 -8.782 1.00 0.00 C ATOM 208 O SER A 664 1.257 -0.216 -9.629 1.00 0.00 O ATOM 209 CB SER A 664 0.967 2.448 -8.788 1.00 0.00 C ATOM 210 OG SER A 664 1.677 2.173 -9.984 1.00 0.00 O ATOM 0 H SER A 664 -0.354 0.834 -6.546 1.00 0.00 H new ATOM 0 HA SER A 664 -0.938 1.598 -9.247 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.527 3.444 -8.845 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.659 2.453 -7.946 1.00 0.00 H new ATOM 0 HG SER A 664 2.105 1.294 -9.916 1.00 0.00 H new ATOM 216 N VAL A 665 -0.163 -0.942 -8.041 1.00 0.00 N ATOM 217 CA VAL A 665 0.216 -2.338 -8.175 1.00 0.00 C ATOM 218 C VAL A 665 -1.005 -3.177 -8.549 1.00 0.00 C ATOM 219 O VAL A 665 -0.879 -4.352 -8.899 1.00 0.00 O ATOM 220 CB VAL A 665 0.878 -2.887 -6.883 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.160 -3.360 -5.870 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.853 -4.005 -7.217 1.00 0.00 C ATOM 0 H VAL A 665 -0.881 -0.768 -7.338 1.00 0.00 H new ATOM 0 HA VAL A 665 0.958 -2.406 -8.971 1.00 0.00 H new ATOM 0 HB VAL A 665 1.430 -2.067 -6.423 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.345 -3.737 -4.980 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.806 -2.526 -5.595 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.762 -4.155 -6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.308 -4.378 -6.299 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.320 -4.816 -7.713 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.631 -3.624 -7.878 1.00 0.00 H new ATOM 232 N GLY A 666 -2.190 -2.558 -8.492 1.00 0.00 N ATOM 233 CA GLY A 666 -3.407 -3.264 -8.851 1.00 0.00 C ATOM 234 C GLY A 666 -4.459 -3.259 -7.755 1.00 0.00 C ATOM 235 O GLY A 666 -5.102 -4.279 -7.511 1.00 0.00 O ATOM 0 H GLY A 666 -2.323 -1.588 -8.205 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.828 -2.812 -9.749 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.159 -4.296 -9.100 1.00 0.00 H new ATOM 239 N LYS A 667 -4.650 -2.115 -7.099 1.00 0.00 N ATOM 240 CA LYS A 667 -5.651 -2.011 -6.037 1.00 0.00 C ATOM 241 C LYS A 667 -5.570 -0.673 -5.301 1.00 0.00 C ATOM 242 O LYS A 667 -5.446 -0.635 -4.077 1.00 0.00 O ATOM 243 CB LYS A 667 -5.500 -3.162 -5.036 1.00 0.00 C ATOM 244 CG LYS A 667 -4.057 -3.481 -4.680 1.00 0.00 C ATOM 245 CD LYS A 667 -3.974 -4.477 -3.532 1.00 0.00 C ATOM 246 CE LYS A 667 -3.016 -5.615 -3.847 1.00 0.00 C ATOM 247 NZ LYS A 667 -2.714 -6.437 -2.642 1.00 0.00 N ATOM 0 H LYS A 667 -4.131 -1.256 -7.281 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.629 -2.073 -6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.042 -2.912 -4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.968 -4.055 -5.450 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.547 -3.887 -5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.537 -2.563 -4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.646 -3.964 -2.628 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -4.965 -4.881 -3.328 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.448 -6.250 -4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -2.089 -5.208 -4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -2.184 -7.286 -2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.144 -5.879 -1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -3.603 -6.721 -2.184 1.00 0.00 H new ATOM 261 N ILE A 668 -5.657 0.427 -6.048 1.00 0.00 N ATOM 262 CA ILE A 668 -5.610 1.764 -5.451 1.00 0.00 C ATOM 263 C ILE A 668 -6.662 1.890 -4.368 1.00 0.00 C ATOM 264 O ILE A 668 -6.379 2.310 -3.247 1.00 0.00 O ATOM 265 CB ILE A 668 -5.842 2.866 -6.507 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.579 3.070 -7.327 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.262 4.179 -5.852 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.067 1.799 -7.958 1.00 0.00 C ATOM 0 H ILE A 668 -5.760 0.421 -7.063 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.616 1.895 -5.024 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.650 2.545 -7.164 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.776 3.802 -8.110 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.802 3.489 -6.687 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.418 4.936 -6.621 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.188 4.029 -5.297 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.480 4.511 -5.169 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.164 2.014 -8.529 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.839 1.072 -7.178 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.828 1.391 -8.623 1.00 0.00 H new ATOM 280 N GLU A 669 -7.876 1.511 -4.719 1.00 0.00 N ATOM 281 CA GLU A 669 -8.991 1.556 -3.796 1.00 0.00 C ATOM 282 C GLU A 669 -8.613 0.894 -2.480 1.00 0.00 C ATOM 283 O GLU A 669 -8.875 1.427 -1.402 1.00 0.00 O ATOM 284 CB GLU A 669 -10.186 0.862 -4.436 1.00 0.00 C ATOM 285 CG GLU A 669 -11.508 1.575 -4.207 1.00 0.00 C ATOM 286 CD GLU A 669 -12.289 0.997 -3.044 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.703 0.847 -1.951 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.487 0.691 -3.225 1.00 0.00 O ATOM 0 H GLU A 669 -8.115 1.165 -5.648 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.254 2.592 -3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -10.012 0.776 -5.509 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.258 -0.152 -4.042 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.319 2.633 -4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -12.112 1.512 -5.112 1.00 0.00 H new ATOM 295 N GLU A 670 -7.955 -0.253 -2.579 1.00 0.00 N ATOM 296 CA GLU A 670 -7.496 -0.962 -1.398 1.00 0.00 C ATOM 297 C GLU A 670 -6.262 -0.269 -0.851 1.00 0.00 C ATOM 298 O GLU A 670 -5.990 -0.328 0.348 1.00 0.00 O ATOM 299 CB GLU A 670 -7.188 -2.425 -1.727 1.00 0.00 C ATOM 300 CG GLU A 670 -7.282 -3.351 -0.525 1.00 0.00 C ATOM 301 CD GLU A 670 -6.033 -3.320 0.333 1.00 0.00 C ATOM 302 OE1 GLU A 670 -4.945 -3.034 -0.211 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.142 -3.581 1.550 1.00 0.00 O ATOM 0 H GLU A 670 -7.729 -0.709 -3.463 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.284 -0.950 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.880 -2.769 -2.496 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.185 -2.491 -2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.142 -3.067 0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.457 -4.370 -0.869 1.00 0.00 H new ATOM 310 N ALA A 671 -5.526 0.421 -1.727 1.00 0.00 N ATOM 311 CA ALA A 671 -4.352 1.145 -1.288 1.00 0.00 C ATOM 312 C ALA A 671 -4.765 2.198 -0.279 1.00 0.00 C ATOM 313 O ALA A 671 -4.046 2.470 0.682 1.00 0.00 O ATOM 314 CB ALA A 671 -3.624 1.773 -2.455 1.00 0.00 C ATOM 0 H ALA A 671 -5.725 0.488 -2.725 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.661 0.445 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.747 2.309 -2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.310 0.994 -3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.289 2.469 -2.966 1.00 0.00 H new ATOM 320 N GLU A 672 -5.959 2.762 -0.479 1.00 0.00 N ATOM 321 CA GLU A 672 -6.481 3.749 0.450 1.00 0.00 C ATOM 322 C GLU A 672 -6.521 3.143 1.850 1.00 0.00 C ATOM 323 O GLU A 672 -6.475 3.853 2.854 1.00 0.00 O ATOM 324 CB GLU A 672 -7.881 4.199 0.028 1.00 0.00 C ATOM 325 CG GLU A 672 -7.931 4.809 -1.363 1.00 0.00 C ATOM 326 CD GLU A 672 -9.346 5.095 -1.823 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.240 5.212 -0.959 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.561 5.205 -3.049 1.00 0.00 O ATOM 0 H GLU A 672 -6.571 2.551 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.831 4.624 0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.555 3.343 0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.252 4.928 0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.356 5.735 -1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.453 4.131 -2.070 1.00 0.00 H new ATOM 335 N ALA A 673 -6.586 1.809 1.896 1.00 0.00 N ATOM 336 CA ALA A 673 -6.610 1.084 3.154 1.00 0.00 C ATOM 337 C ALA A 673 -5.272 1.216 3.866 1.00 0.00 C ATOM 338 O ALA A 673 -5.220 1.386 5.084 1.00 0.00 O ATOM 339 CB ALA A 673 -6.947 -0.380 2.917 1.00 0.00 C ATOM 0 H ALA A 673 -6.623 1.214 1.068 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.383 1.516 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -6.961 -0.909 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.927 -0.456 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.195 -0.826 2.266 1.00 0.00 H new ATOM 345 N ILE A 674 -4.185 1.159 3.095 1.00 0.00 N ATOM 346 CA ILE A 674 -2.854 1.299 3.664 1.00 0.00 C ATOM 347 C ILE A 674 -2.707 2.687 4.255 1.00 0.00 C ATOM 348 O ILE A 674 -2.131 2.866 5.323 1.00 0.00 O ATOM 349 CB ILE A 674 -1.734 1.078 2.622 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.664 -0.369 2.174 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.391 1.477 3.191 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.808 -0.778 1.298 1.00 0.00 C ATOM 0 H ILE A 674 -4.204 1.018 2.085 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.748 0.531 4.431 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.973 1.702 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.729 -0.530 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.641 -1.013 3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.384 1.314 2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.412 2.531 3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.176 0.874 4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.694 -1.824 1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.745 -0.649 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.819 -0.159 0.401 1.00 0.00 H new ATOM 364 N GLU A 675 -3.248 3.674 3.554 1.00 0.00 N ATOM 365 CA GLU A 675 -3.187 5.047 4.021 1.00 0.00 C ATOM 366 C GLU A 675 -3.672 5.131 5.466 1.00 0.00 C ATOM 367 O GLU A 675 -3.275 6.023 6.216 1.00 0.00 O ATOM 368 CB GLU A 675 -4.013 5.952 3.109 1.00 0.00 C ATOM 369 CG GLU A 675 -3.181 6.992 2.377 1.00 0.00 C ATOM 370 CD GLU A 675 -4.023 7.913 1.516 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.679 8.815 2.077 1.00 0.00 O ATOM 372 OE2 GLU A 675 -4.027 7.731 0.280 1.00 0.00 O ATOM 0 H GLU A 675 -3.731 3.548 2.665 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.153 5.390 3.989 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.538 5.337 2.378 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.773 6.459 3.704 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.627 7.586 3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.445 6.488 1.751 1.00 0.00 H new ATOM 379 N LYS A 676 -4.519 4.176 5.857 1.00 0.00 N ATOM 380 CA LYS A 676 -5.036 4.125 7.217 1.00 0.00 C ATOM 381 C LYS A 676 -3.962 3.615 8.175 1.00 0.00 C ATOM 382 O LYS A 676 -3.946 3.979 9.351 1.00 0.00 O ATOM 383 CB LYS A 676 -6.277 3.229 7.278 1.00 0.00 C ATOM 384 CG LYS A 676 -7.507 3.931 7.830 1.00 0.00 C ATOM 385 CD LYS A 676 -8.785 3.214 7.427 1.00 0.00 C ATOM 386 CE LYS A 676 -9.825 3.264 8.536 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.818 2.023 9.359 1.00 0.00 N ATOM 0 H LYS A 676 -4.858 3.431 5.249 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.319 5.133 7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.498 2.860 6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.057 2.359 7.897 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.443 3.979 8.917 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.535 4.958 7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -9.191 3.671 6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.560 2.175 7.184 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.633 4.125 9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.814 3.405 8.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.540 2.096 10.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.027 1.204 8.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.882 1.901 9.796 1.00 0.00 H new ATOM 401 N THR A 677 -3.052 2.790 7.662 1.00 0.00 N ATOM 402 CA THR A 677 -1.965 2.258 8.480 1.00 0.00 C ATOM 403 C THR A 677 -1.012 3.383 8.862 1.00 0.00 C ATOM 404 O THR A 677 -0.344 3.322 9.894 1.00 0.00 O ATOM 405 CB THR A 677 -1.201 1.145 7.747 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.768 0.884 6.476 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.180 -0.158 8.512 1.00 0.00 C ATOM 0 H THR A 677 -3.045 2.477 6.691 1.00 0.00 H new ATOM 0 HA THR A 677 -2.399 1.825 9.381 1.00 0.00 H new ATOM 0 HB THR A 677 -0.181 1.517 7.648 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.626 1.656 5.890 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.626 -0.905 7.943 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.697 -0.005 9.477 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.202 -0.505 8.668 1.00 0.00 H new ATOM 415 N LEU A 678 -0.968 4.421 8.028 1.00 0.00 N ATOM 416 CA LEU A 678 -0.113 5.570 8.286 1.00 0.00 C ATOM 417 C LEU A 678 -0.428 6.151 9.657 1.00 0.00 C ATOM 418 O LEU A 678 0.457 6.653 10.350 1.00 0.00 O ATOM 419 CB LEU A 678 -0.308 6.634 7.202 1.00 0.00 C ATOM 420 CG LEU A 678 0.984 7.247 6.660 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.434 6.520 5.402 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.792 8.731 6.380 1.00 0.00 C ATOM 0 H LEU A 678 -1.515 4.486 7.170 1.00 0.00 H new ATOM 0 HA LEU A 678 0.928 5.246 8.268 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.858 6.190 6.372 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.930 7.433 7.605 1.00 0.00 H new ATOM 0 HG LEU A 678 1.761 7.136 7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.355 6.970 5.031 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.611 5.469 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.659 6.598 4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.721 9.152 5.995 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.001 8.863 5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.517 9.243 7.302 1.00 0.00 H new ATOM 434 N LYS A 679 -1.697 6.061 10.049 1.00 0.00 N ATOM 435 CA LYS A 679 -2.130 6.560 11.348 1.00 0.00 C ATOM 436 C LYS A 679 -1.308 5.926 12.469 1.00 0.00 C ATOM 437 O LYS A 679 -1.187 6.488 13.557 1.00 0.00 O ATOM 438 CB LYS A 679 -3.616 6.265 11.558 1.00 0.00 C ATOM 439 CG LYS A 679 -4.154 6.767 12.888 1.00 0.00 C ATOM 440 CD LYS A 679 -5.618 7.167 12.780 1.00 0.00 C ATOM 441 CE LYS A 679 -6.529 5.951 12.797 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.047 5.663 14.163 1.00 0.00 N ATOM 0 H LYS A 679 -2.440 5.648 9.486 1.00 0.00 H new ATOM 0 HA LYS A 679 -1.975 7.639 11.371 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.186 6.722 10.749 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.777 5.189 11.493 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.043 5.990 13.644 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.565 7.622 13.221 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -5.877 7.829 13.606 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.776 7.729 11.859 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.366 6.115 12.119 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.983 5.084 12.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.664 4.826 14.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.250 5.481 14.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.590 6.480 14.508 1.00 0.00 H new