USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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 74:sc= -1.39 USER MOD Set 1.2: A 677 THR OG1 : rot 87:sc= 1.85 USER MOD Single : A 654 TYR OH : rot 108:sc= 0.72 USER MOD Single : A 657 GLN : amide:sc= -0.218 X(o=-0.22,f=0) 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 21:sc= 0.789 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.852 -0.919 2.175 1.00 0.00 N ATOM 32 CA TYR A 654 9.225 -2.226 2.327 1.00 0.00 C ATOM 33 C TYR A 654 7.715 -2.134 2.228 1.00 0.00 C ATOM 34 O TYR A 654 7.084 -2.923 1.525 1.00 0.00 O ATOM 35 CB TYR A 654 9.617 -2.852 3.663 1.00 0.00 C ATOM 36 CG TYR A 654 9.562 -1.881 4.821 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.552 -0.923 4.992 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.527 -1.927 5.745 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.514 -0.040 6.053 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.479 -1.045 6.807 1.00 0.00 C ATOM 41 CZ TYR A 654 9.475 -0.105 6.958 1.00 0.00 C ATOM 42 OH TYR A 654 9.433 0.774 8.015 1.00 0.00 O ATOM 0 HA TYR A 654 9.582 -2.857 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.954 -3.692 3.871 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.627 -3.255 3.584 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.365 -0.867 4.284 1.00 0.00 H new ATOM 0 HD2 TYR A 654 7.746 -2.665 5.632 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.294 0.698 6.174 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.665 -1.092 7.515 1.00 0.00 H new ATOM 0 HH TYR A 654 8.720 1.430 7.867 1.00 0.00 H new ATOM 52 N SER A 655 7.137 -1.166 2.917 1.00 0.00 N ATOM 53 CA SER A 655 5.696 -0.984 2.877 1.00 0.00 C ATOM 54 C SER A 655 5.285 -0.245 1.614 1.00 0.00 C ATOM 55 O SER A 655 4.221 0.367 1.554 1.00 0.00 O ATOM 56 CB SER A 655 5.200 -0.240 4.108 1.00 0.00 C ATOM 57 OG SER A 655 4.304 -1.042 4.856 1.00 0.00 O ATOM 0 H SER A 655 7.637 -0.500 3.506 1.00 0.00 H new ATOM 0 HA SER A 655 5.236 -1.972 2.870 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.047 0.045 4.732 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.703 0.682 3.805 1.00 0.00 H new ATOM 0 HG SER A 655 4.805 -1.739 5.329 1.00 0.00 H new ATOM 63 N ALA A 656 6.131 -0.333 0.600 1.00 0.00 N ATOM 64 CA ALA A 656 5.862 0.289 -0.675 1.00 0.00 C ATOM 65 C ALA A 656 5.577 -0.789 -1.688 1.00 0.00 C ATOM 66 O ALA A 656 4.624 -0.699 -2.463 1.00 0.00 O ATOM 67 CB ALA A 656 7.038 1.129 -1.138 1.00 0.00 C ATOM 0 H ALA A 656 7.017 -0.836 0.642 1.00 0.00 H new ATOM 0 HA ALA A 656 5.002 0.950 -0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.804 1.584 -2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.237 1.912 -0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.919 0.496 -1.241 1.00 0.00 H new ATOM 73 N GLN A 657 6.401 -1.831 -1.660 1.00 0.00 N ATOM 74 CA GLN A 657 6.206 -2.941 -2.568 1.00 0.00 C ATOM 75 C GLN A 657 4.866 -3.588 -2.257 1.00 0.00 C ATOM 76 O GLN A 657 4.146 -4.029 -3.149 1.00 0.00 O ATOM 77 CB GLN A 657 7.346 -3.960 -2.443 1.00 0.00 C ATOM 78 CG GLN A 657 6.960 -5.373 -2.860 1.00 0.00 C ATOM 79 CD GLN A 657 8.101 -6.361 -2.702 1.00 0.00 C ATOM 80 OE1 GLN A 657 7.937 -7.428 -2.112 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.266 -6.008 -3.232 1.00 0.00 N ATOM 0 H GLN A 657 7.196 -1.925 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 657 6.210 -2.578 -3.596 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.185 -3.628 -3.054 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.692 -3.979 -1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.111 -5.705 -2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.633 -5.364 -3.900 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.357 -5.113 -3.713 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.070 -6.632 -3.158 1.00 0.00 H new ATOM 90 N TRP A 658 4.542 -3.608 -0.969 1.00 0.00 N ATOM 91 CA TRP A 658 3.288 -4.163 -0.500 1.00 0.00 C ATOM 92 C TRP A 658 2.161 -3.169 -0.762 1.00 0.00 C ATOM 93 O TRP A 658 1.037 -3.547 -1.086 1.00 0.00 O ATOM 94 CB TRP A 658 3.394 -4.491 0.997 1.00 0.00 C ATOM 95 CG TRP A 658 2.998 -5.895 1.326 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.549 -6.713 2.270 1.00 0.00 C ATOM 97 CD2 TRP A 658 1.960 -6.644 0.702 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.909 -7.931 2.268 1.00 0.00 N ATOM 99 CE2 TRP A 658 1.927 -7.911 1.311 1.00 0.00 C ATOM 100 CE3 TRP A 658 1.056 -6.357 -0.314 1.00 0.00 C ATOM 101 CZ2 TRP A 658 1.016 -8.894 0.930 1.00 0.00 C ATOM 102 CZ3 TRP A 658 0.150 -7.329 -0.695 1.00 0.00 C ATOM 103 CH2 TRP A 658 0.136 -8.585 -0.074 1.00 0.00 C ATOM 0 H TRP A 658 5.140 -3.241 -0.229 1.00 0.00 H new ATOM 0 HA TRP A 658 3.069 -5.085 -1.038 1.00 0.00 H new ATOM 0 HB2 TRP A 658 4.419 -4.324 1.326 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.763 -3.802 1.558 1.00 0.00 H new ATOM 0 HD1 TRP A 658 4.367 -6.444 2.922 1.00 0.00 H new ATOM 0 HE1 TRP A 658 3.129 -8.719 2.878 1.00 0.00 H new ATOM 0 HE3 TRP A 658 1.061 -5.391 -0.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 1.004 -9.863 1.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 -0.558 -7.117 -1.483 1.00 0.00 H new ATOM 0 HH2 TRP A 658 -0.583 -9.325 -0.393 1.00 0.00 H new ATOM 114 N ALA A 659 2.476 -1.887 -0.638 1.00 0.00 N ATOM 115 CA ALA A 659 1.494 -0.841 -0.882 1.00 0.00 C ATOM 116 C ALA A 659 1.181 -0.737 -2.372 1.00 0.00 C ATOM 117 O ALA A 659 0.207 -0.096 -2.761 1.00 0.00 O ATOM 118 CB ALA A 659 1.989 0.496 -0.344 1.00 0.00 C ATOM 0 H ALA A 659 3.400 -1.548 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 659 0.576 -1.103 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.241 1.265 -0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 659 2.159 0.416 0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.922 0.765 -0.840 1.00 0.00 H new ATOM 124 N GLU A 660 2.014 -1.366 -3.203 1.00 0.00 N ATOM 125 CA GLU A 660 1.818 -1.336 -4.648 1.00 0.00 C ATOM 126 C GLU A 660 0.697 -2.276 -5.079 1.00 0.00 C ATOM 127 O GLU A 660 -0.084 -1.952 -5.974 1.00 0.00 O ATOM 128 CB GLU A 660 3.117 -1.709 -5.366 1.00 0.00 C ATOM 129 CG GLU A 660 4.224 -0.681 -5.195 1.00 0.00 C ATOM 130 CD GLU A 660 4.779 -0.192 -6.518 1.00 0.00 C ATOM 131 OE1 GLU A 660 4.040 0.491 -7.257 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.954 -0.495 -6.816 1.00 0.00 O ATOM 0 H GLU A 660 2.828 -1.900 -2.898 1.00 0.00 H new ATOM 0 HA GLU A 660 1.532 -0.321 -4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.466 -2.672 -4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 660 2.911 -1.836 -6.429 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.841 0.169 -4.630 1.00 0.00 H new ATOM 0 HG3 GLU A 660 5.031 -1.117 -4.606 1.00 0.00 H new ATOM 139 N TYR A 661 0.618 -3.438 -4.442 1.00 0.00 N ATOM 140 CA TYR A 661 -0.417 -4.415 -4.772 1.00 0.00 C ATOM 141 C TYR A 661 -1.795 -3.870 -4.451 1.00 0.00 C ATOM 142 O TYR A 661 -2.739 -4.047 -5.222 1.00 0.00 O ATOM 143 CB TYR A 661 -0.194 -5.719 -4.008 1.00 0.00 C ATOM 144 CG TYR A 661 0.959 -6.541 -4.529 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.269 -6.130 -4.337 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.735 -7.731 -5.209 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.328 -6.880 -4.808 1.00 0.00 C ATOM 148 CE2 TYR A 661 1.789 -8.489 -5.682 1.00 0.00 C ATOM 149 CZ TYR A 661 3.083 -8.060 -5.480 1.00 0.00 C ATOM 150 OH TYR A 661 4.135 -8.812 -5.950 1.00 0.00 O ATOM 0 H TYR A 661 1.253 -3.727 -3.698 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.355 -4.614 -5.842 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.018 -5.488 -2.957 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -1.104 -6.317 -4.055 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.464 -5.208 -3.810 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.278 -8.069 -5.370 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.343 -6.545 -4.651 1.00 0.00 H new ATOM 0 HE2 TYR A 661 1.600 -9.413 -6.208 1.00 0.00 H new ATOM 0 HH TYR A 661 3.790 -9.612 -6.398 1.00 0.00 H new ATOM 160 N TYR A 662 -1.911 -3.207 -3.311 1.00 0.00 N ATOM 161 CA TYR A 662 -3.181 -2.640 -2.898 1.00 0.00 C ATOM 162 C TYR A 662 -3.703 -1.668 -3.948 1.00 0.00 C ATOM 163 O TYR A 662 -4.911 -1.480 -4.089 1.00 0.00 O ATOM 164 CB TYR A 662 -3.030 -1.933 -1.557 1.00 0.00 C ATOM 165 CG TYR A 662 -2.837 -2.875 -0.392 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.576 -4.049 -0.284 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.916 -2.588 0.602 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.398 -4.907 0.783 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.732 -3.439 1.672 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.474 -4.597 1.759 1.00 0.00 C ATOM 171 OH TYR A 662 -2.294 -5.448 2.826 1.00 0.00 O ATOM 0 H TYR A 662 -1.143 -3.050 -2.659 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.901 -3.451 -2.791 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.179 -1.254 -1.608 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.915 -1.323 -1.376 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.300 -4.293 -1.047 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.332 -1.682 0.538 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.979 -5.815 0.853 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.010 -3.199 2.438 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.606 -5.084 3.422 1.00 0.00 H new ATOM 181 N ARG A 663 -2.785 -1.058 -4.692 1.00 0.00 N ATOM 182 CA ARG A 663 -3.158 -0.112 -5.734 1.00 0.00 C ATOM 183 C ARG A 663 -3.793 -0.821 -6.927 1.00 0.00 C ATOM 184 O ARG A 663 -4.303 -0.170 -7.839 1.00 0.00 O ATOM 185 CB ARG A 663 -1.935 0.680 -6.205 1.00 0.00 C ATOM 186 CG ARG A 663 -1.212 1.413 -5.088 1.00 0.00 C ATOM 187 CD ARG A 663 -2.144 2.342 -4.327 1.00 0.00 C ATOM 188 NE ARG A 663 -1.671 3.725 -4.342 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.871 4.565 -5.355 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.532 4.171 -6.437 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.407 5.806 -5.287 1.00 0.00 N ATOM 0 H ARG A 663 -1.780 -1.203 -4.592 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.890 0.572 -5.306 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.237 -0.002 -6.691 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.250 1.403 -6.957 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.779 0.688 -4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.386 1.989 -5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.141 2.295 -4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -2.233 2.001 -3.296 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.158 4.066 -3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.891 3.218 -6.497 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.681 4.821 -7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.898 6.115 -4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.560 6.451 -6.063 1.00 0.00 H new ATOM 205 N SER A 664 -3.751 -2.154 -6.933 1.00 0.00 N ATOM 206 CA SER A 664 -4.319 -2.913 -8.041 1.00 0.00 C ATOM 207 C SER A 664 -5.403 -3.883 -7.584 1.00 0.00 C ATOM 208 O SER A 664 -6.270 -4.264 -8.369 1.00 0.00 O ATOM 209 CB SER A 664 -3.220 -3.671 -8.786 1.00 0.00 C ATOM 210 OG SER A 664 -2.234 -4.154 -7.888 1.00 0.00 O ATOM 0 H SER A 664 -3.336 -2.721 -6.194 1.00 0.00 H new ATOM 0 HA SER A 664 -4.786 -2.194 -8.714 1.00 0.00 H new ATOM 0 HB2 SER A 664 -3.657 -4.506 -9.334 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.756 -3.014 -9.522 1.00 0.00 H new ATOM 0 HG SER A 664 -2.609 -4.200 -6.984 1.00 0.00 H new ATOM 216 N VAL A 665 -5.363 -4.279 -6.318 1.00 0.00 N ATOM 217 CA VAL A 665 -6.359 -5.198 -5.788 1.00 0.00 C ATOM 218 C VAL A 665 -7.519 -4.433 -5.158 1.00 0.00 C ATOM 219 O VAL A 665 -8.133 -4.897 -4.198 1.00 0.00 O ATOM 220 CB VAL A 665 -5.749 -6.156 -4.747 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.690 -7.039 -5.390 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.165 -5.379 -3.579 1.00 0.00 C ATOM 0 H VAL A 665 -4.657 -3.980 -5.645 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.729 -5.789 -6.626 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.543 -6.797 -4.365 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.270 -7.709 -4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -5.142 -7.627 -6.189 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.898 -6.415 -5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.740 -6.075 -2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.385 -4.710 -3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.951 -4.795 -3.101 1.00 0.00 H new ATOM 232 N GLY A 666 -7.808 -3.252 -5.704 1.00 0.00 N ATOM 233 CA GLY A 666 -8.885 -2.435 -5.182 1.00 0.00 C ATOM 234 C GLY A 666 -8.668 -2.067 -3.738 1.00 0.00 C ATOM 235 O GLY A 666 -9.622 -1.860 -2.988 1.00 0.00 O ATOM 0 H GLY A 666 -7.313 -2.849 -6.499 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.972 -1.527 -5.778 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.828 -2.973 -5.281 1.00 0.00 H new ATOM 239 N LYS A 667 -7.405 -1.971 -3.350 1.00 0.00 N ATOM 240 CA LYS A 667 -7.065 -1.607 -1.985 1.00 0.00 C ATOM 241 C LYS A 667 -6.245 -0.329 -1.958 1.00 0.00 C ATOM 242 O LYS A 667 -5.589 -0.016 -0.966 1.00 0.00 O ATOM 243 CB LYS A 667 -6.310 -2.741 -1.293 1.00 0.00 C ATOM 244 CG LYS A 667 -7.049 -4.070 -1.317 1.00 0.00 C ATOM 245 CD LYS A 667 -7.843 -4.289 -0.039 1.00 0.00 C ATOM 246 CE LYS A 667 -9.187 -4.943 -0.322 1.00 0.00 C ATOM 247 NZ LYS A 667 -9.511 -6.000 0.675 1.00 0.00 N ATOM 0 H LYS A 667 -6.604 -2.139 -3.958 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.993 -1.432 -1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.340 -2.866 -1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -6.119 -2.460 -0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.722 -4.098 -2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.334 -4.883 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -7.269 -4.915 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -8.000 -3.333 0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -9.969 -4.184 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -9.176 -5.378 -1.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -10.434 -6.421 0.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -8.778 -6.738 0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -9.547 -5.581 1.626 1.00 0.00 H new ATOM 261 N ILE A 668 -6.304 0.413 -3.055 1.00 0.00 N ATOM 262 CA ILE A 668 -5.582 1.675 -3.173 1.00 0.00 C ATOM 263 C ILE A 668 -5.783 2.523 -1.929 1.00 0.00 C ATOM 264 O ILE A 668 -4.892 3.265 -1.515 1.00 0.00 O ATOM 265 CB ILE A 668 -6.046 2.481 -4.404 1.00 0.00 C ATOM 266 CG1 ILE A 668 -6.077 1.592 -5.652 1.00 0.00 C ATOM 267 CG2 ILE A 668 -5.143 3.688 -4.622 1.00 0.00 C ATOM 268 CD1 ILE A 668 -7.425 1.565 -6.338 1.00 0.00 C ATOM 0 H ILE A 668 -6.847 0.162 -3.881 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.526 1.430 -3.289 1.00 0.00 H new ATOM 0 HB ILE A 668 -7.058 2.840 -4.219 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.325 1.944 -6.358 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -5.800 0.576 -5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -5.485 4.245 -5.494 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -5.178 4.332 -3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -4.119 3.352 -4.785 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -7.375 0.917 -7.213 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -8.177 1.185 -5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -7.695 2.574 -6.649 1.00 0.00 H new ATOM 280 N GLU A 669 -6.961 2.400 -1.330 1.00 0.00 N ATOM 281 CA GLU A 669 -7.273 3.151 -0.120 1.00 0.00 C ATOM 282 C GLU A 669 -6.603 2.512 1.087 1.00 0.00 C ATOM 283 O GLU A 669 -5.954 3.193 1.882 1.00 0.00 O ATOM 284 CB GLU A 669 -8.787 3.226 0.091 1.00 0.00 C ATOM 285 CG GLU A 669 -9.267 4.588 0.565 1.00 0.00 C ATOM 286 CD GLU A 669 -9.667 5.496 -0.582 1.00 0.00 C ATOM 287 OE1 GLU A 669 -8.783 5.868 -1.383 1.00 0.00 O ATOM 288 OE2 GLU A 669 -10.865 5.836 -0.680 1.00 0.00 O ATOM 0 H GLU A 669 -7.711 1.792 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.890 4.165 -0.236 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.289 2.978 -0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.082 2.472 0.820 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -10.118 4.457 1.234 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.477 5.066 1.144 1.00 0.00 H new ATOM 295 N GLU A 670 -6.747 1.198 1.210 1.00 0.00 N ATOM 296 CA GLU A 670 -6.136 0.474 2.314 1.00 0.00 C ATOM 297 C GLU A 670 -4.617 0.534 2.205 1.00 0.00 C ATOM 298 O GLU A 670 -3.909 0.404 3.204 1.00 0.00 O ATOM 299 CB GLU A 670 -6.606 -0.981 2.327 1.00 0.00 C ATOM 300 CG GLU A 670 -8.072 -1.143 2.696 1.00 0.00 C ATOM 301 CD GLU A 670 -8.323 -0.965 4.180 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.694 -0.073 4.786 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.149 -1.719 4.736 1.00 0.00 O ATOM 0 H GLU A 670 -7.279 0.616 0.562 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.442 0.945 3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.437 -1.418 1.343 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.997 -1.545 3.034 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.665 -0.416 2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.413 -2.132 2.390 1.00 0.00 H new ATOM 310 N ALA A 671 -4.119 0.742 0.987 1.00 0.00 N ATOM 311 CA ALA A 671 -2.687 0.832 0.761 1.00 0.00 C ATOM 312 C ALA A 671 -2.105 2.020 1.509 1.00 0.00 C ATOM 313 O ALA A 671 -1.002 1.940 2.048 1.00 0.00 O ATOM 314 CB ALA A 671 -2.390 0.951 -0.725 1.00 0.00 C ATOM 0 H ALA A 671 -4.688 0.850 0.147 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.222 -0.079 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.313 1.017 -0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.776 0.074 -1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -2.868 1.847 -1.121 1.00 0.00 H new ATOM 320 N GLU A 672 -2.851 3.123 1.544 1.00 0.00 N ATOM 321 CA GLU A 672 -2.393 4.322 2.239 1.00 0.00 C ATOM 322 C GLU A 672 -1.951 3.981 3.656 1.00 0.00 C ATOM 323 O GLU A 672 -1.036 4.600 4.200 1.00 0.00 O ATOM 324 CB GLU A 672 -3.498 5.380 2.271 1.00 0.00 C ATOM 325 CG GLU A 672 -3.597 6.196 0.992 1.00 0.00 C ATOM 326 CD GLU A 672 -3.146 7.632 1.178 1.00 0.00 C ATOM 327 OE1 GLU A 672 -2.230 7.865 1.996 1.00 0.00 O ATOM 328 OE2 GLU A 672 -3.706 8.522 0.506 1.00 0.00 O ATOM 0 H GLU A 672 -3.767 3.210 1.103 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.540 4.727 1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.454 4.889 2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.320 6.054 3.109 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -2.990 5.726 0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.628 6.186 0.638 1.00 0.00 H new ATOM 335 N ALA A 673 -2.601 2.983 4.243 1.00 0.00 N ATOM 336 CA ALA A 673 -2.266 2.544 5.590 1.00 0.00 C ATOM 337 C ALA A 673 -0.880 1.946 5.623 1.00 0.00 C ATOM 338 O ALA A 673 0.050 2.522 6.186 1.00 0.00 O ATOM 339 CB ALA A 673 -3.271 1.515 6.073 1.00 0.00 C ATOM 0 H ALA A 673 -3.363 2.463 3.807 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.295 3.413 6.248 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -3.008 1.195 7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.268 1.956 6.080 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.260 0.654 5.405 1.00 0.00 H new ATOM 345 N ILE A 674 -0.747 0.787 4.999 1.00 0.00 N ATOM 346 CA ILE A 674 0.528 0.112 4.940 1.00 0.00 C ATOM 347 C ILE A 674 1.555 1.019 4.298 1.00 0.00 C ATOM 348 O ILE A 674 2.752 0.886 4.531 1.00 0.00 O ATOM 349 CB ILE A 674 0.426 -1.217 4.162 1.00 0.00 C ATOM 350 CG1 ILE A 674 0.584 -1.004 2.652 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.900 -1.883 4.450 1.00 0.00 C ATOM 352 CD1 ILE A 674 1.879 -1.556 2.121 1.00 0.00 C ATOM 0 H ILE A 674 -1.509 0.299 4.528 1.00 0.00 H new ATOM 0 HA ILE A 674 0.838 -0.124 5.958 1.00 0.00 H new ATOM 0 HB ILE A 674 1.240 -1.860 4.496 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.249 -1.479 2.133 1.00 0.00 H new ATOM 0 HG13 ILE A 674 0.531 0.062 2.432 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.964 -2.820 3.897 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.981 -2.085 5.518 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -1.712 -1.224 4.143 1.00 0.00 H new ATOM 0 HD11 ILE A 674 1.938 -1.377 1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.715 -1.063 2.617 1.00 0.00 H new ATOM 0 HD13 ILE A 674 1.924 -2.628 2.313 1.00 0.00 H new ATOM 364 N GLU A 675 1.071 1.956 3.490 1.00 0.00 N ATOM 365 CA GLU A 675 1.951 2.884 2.830 1.00 0.00 C ATOM 366 C GLU A 675 2.669 3.738 3.868 1.00 0.00 C ATOM 367 O GLU A 675 3.761 4.246 3.621 1.00 0.00 O ATOM 368 CB GLU A 675 1.174 3.776 1.857 1.00 0.00 C ATOM 369 CG GLU A 675 1.213 3.285 0.419 1.00 0.00 C ATOM 370 CD GLU A 675 0.865 4.374 -0.576 1.00 0.00 C ATOM 371 OE1 GLU A 675 -0.333 4.703 -0.701 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.790 4.897 -1.232 1.00 0.00 O ATOM 0 H GLU A 675 0.080 2.084 3.284 1.00 0.00 H new ATOM 0 HA GLU A 675 2.686 2.319 2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.136 3.837 2.183 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.581 4.786 1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.208 2.899 0.197 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.516 2.455 0.303 1.00 0.00 H new ATOM 379 N LYS A 676 2.044 3.887 5.038 1.00 0.00 N ATOM 380 CA LYS A 676 2.632 4.674 6.115 1.00 0.00 C ATOM 381 C LYS A 676 3.769 3.921 6.797 1.00 0.00 C ATOM 382 O LYS A 676 4.471 4.483 7.637 1.00 0.00 O ATOM 383 CB LYS A 676 1.563 5.063 7.140 1.00 0.00 C ATOM 384 CG LYS A 676 1.493 6.559 7.407 1.00 0.00 C ATOM 385 CD LYS A 676 2.407 6.965 8.554 1.00 0.00 C ATOM 386 CE LYS A 676 3.532 7.870 8.078 1.00 0.00 C ATOM 387 NZ LYS A 676 3.820 8.958 9.054 1.00 0.00 N ATOM 0 H LYS A 676 1.138 3.475 5.259 1.00 0.00 H new ATOM 0 HA LYS A 676 3.046 5.581 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.591 4.719 6.787 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.764 4.544 8.077 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.775 7.104 6.506 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.466 6.840 7.642 1.00 0.00 H new ATOM 0 HD2 LYS A 676 1.825 7.478 9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 676 2.828 6.073 9.018 1.00 0.00 H new ATOM 0 HE2 LYS A 676 4.433 7.277 7.919 1.00 0.00 H new ATOM 0 HE3 LYS A 676 3.264 8.307 7.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 4.593 9.553 8.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 2.968 9.540 9.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 4.100 8.542 9.965 1.00 0.00 H new ATOM 401 N THR A 677 3.982 2.664 6.412 1.00 0.00 N ATOM 402 CA THR A 677 5.077 1.892 6.982 1.00 0.00 C ATOM 403 C THR A 677 6.297 2.036 6.084 1.00 0.00 C ATOM 404 O THR A 677 7.424 1.737 6.480 1.00 0.00 O ATOM 405 CB THR A 677 4.699 0.416 7.158 1.00 0.00 C ATOM 406 OG1 THR A 677 3.366 0.184 6.742 1.00 0.00 O ATOM 407 CG2 THR A 677 4.817 -0.058 8.590 1.00 0.00 C ATOM 0 H THR A 677 3.420 2.168 5.720 1.00 0.00 H new ATOM 0 HA THR A 677 5.303 2.279 7.976 1.00 0.00 H new ATOM 0 HB THR A 677 5.406 -0.140 6.542 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.351 0.004 5.779 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.536 -1.110 8.650 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.846 0.063 8.930 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.154 0.531 9.224 1.00 0.00 H new ATOM 415 N LEU A 678 6.053 2.527 4.869 1.00 0.00 N ATOM 416 CA LEU A 678 7.105 2.754 3.899 1.00 0.00 C ATOM 417 C LEU A 678 8.054 3.830 4.409 1.00 0.00 C ATOM 418 O LEU A 678 9.250 3.802 4.123 1.00 0.00 O ATOM 419 CB LEU A 678 6.493 3.174 2.560 1.00 0.00 C ATOM 420 CG LEU A 678 7.472 3.752 1.540 1.00 0.00 C ATOM 421 CD1 LEU A 678 8.601 2.771 1.275 1.00 0.00 C ATOM 422 CD2 LEU A 678 6.742 4.098 0.252 1.00 0.00 C ATOM 0 H LEU A 678 5.121 2.775 4.538 1.00 0.00 H new ATOM 0 HA LEU A 678 7.667 1.832 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 678 6.004 2.307 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.717 3.915 2.752 1.00 0.00 H new ATOM 0 HG LEU A 678 7.905 4.666 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 678 9.290 3.198 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 678 9.134 2.570 2.204 1.00 0.00 H new ATOM 0 HD13 LEU A 678 8.190 1.840 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.450 4.509 -0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.286 3.198 -0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 678 5.966 4.835 0.460 1.00 0.00 H new ATOM 434 N LYS A 679 7.509 4.776 5.174 1.00 0.00 N ATOM 435 CA LYS A 679 8.313 5.857 5.735 1.00 0.00 C ATOM 436 C LYS A 679 9.288 5.313 6.777 1.00 0.00 C ATOM 437 O LYS A 679 9.166 5.601 7.967 1.00 0.00 O ATOM 438 CB LYS A 679 7.410 6.920 6.364 1.00 0.00 C ATOM 439 CG LYS A 679 7.040 8.046 5.414 1.00 0.00 C ATOM 440 CD LYS A 679 6.867 9.364 6.153 1.00 0.00 C ATOM 441 CE LYS A 679 6.692 10.528 5.188 1.00 0.00 C ATOM 442 NZ LYS A 679 5.306 11.070 5.219 1.00 0.00 N ATOM 0 H LYS A 679 6.519 4.814 5.417 1.00 0.00 H new ATOM 0 HA LYS A 679 8.885 6.315 4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.497 6.443 6.722 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.912 7.341 7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 679 7.815 8.152 4.655 1.00 0.00 H new ATOM 0 HG3 LYS A 679 6.116 7.795 4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 679 6.000 9.302 6.811 1.00 0.00 H new ATOM 0 HD3 LYS A 679 7.735 9.543 6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 679 7.397 11.319 5.442 1.00 0.00 H new ATOM 0 HE3 LYS A 679 6.931 10.200 4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 5.227 11.861 4.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 4.635 10.322 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 5.086 11.406 6.178 1.00 0.00 H new