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 161:sc= -3.6! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.0059) 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 -33:sc= 1.1 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ -160:sc= -0.0163 (180deg=-0.224) USER MOD Single : A 677 THR OG1 : rot 69:sc= -1.62! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.686 2.334 7.512 1.00 0.00 N ATOM 32 CA TYR A 654 5.054 1.926 6.159 1.00 0.00 C ATOM 33 C TYR A 654 3.891 2.060 5.180 1.00 0.00 C ATOM 34 O TYR A 654 4.076 1.907 3.974 1.00 0.00 O ATOM 35 CB TYR A 654 5.573 0.481 6.157 1.00 0.00 C ATOM 36 CG TYR A 654 4.751 -0.512 6.972 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.502 -0.182 7.507 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.237 -1.795 7.208 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.779 -1.095 8.243 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.513 -2.713 7.943 1.00 0.00 C ATOM 41 CZ TYR A 654 3.286 -2.358 8.460 1.00 0.00 C ATOM 42 OH TYR A 654 2.563 -3.269 9.196 1.00 0.00 O ATOM 0 HA TYR A 654 5.845 2.598 5.827 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.617 0.130 5.126 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.594 0.480 6.538 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.097 0.805 7.340 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.200 -2.078 6.808 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.816 -0.821 8.649 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.907 -3.704 8.112 1.00 0.00 H new ATOM 0 HH TYR A 654 3.061 -4.111 9.254 1.00 0.00 H new ATOM 52 N SER A 655 2.698 2.350 5.692 1.00 0.00 N ATOM 53 CA SER A 655 1.517 2.500 4.851 1.00 0.00 C ATOM 54 C SER A 655 1.780 3.439 3.680 1.00 0.00 C ATOM 55 O SER A 655 1.160 3.317 2.628 1.00 0.00 O ATOM 56 CB SER A 655 0.348 3.010 5.693 1.00 0.00 C ATOM 57 OG SER A 655 -0.357 4.044 5.028 1.00 0.00 O ATOM 0 H SER A 655 2.525 2.486 6.688 1.00 0.00 H new ATOM 0 HA SER A 655 1.266 1.524 4.437 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.332 2.186 5.911 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.720 3.378 6.649 1.00 0.00 H new ATOM 0 HG SER A 655 -1.247 4.141 5.426 1.00 0.00 H new ATOM 63 N ALA A 656 2.699 4.377 3.861 1.00 0.00 N ATOM 64 CA ALA A 656 3.020 5.321 2.803 1.00 0.00 C ATOM 65 C ALA A 656 3.642 4.612 1.622 1.00 0.00 C ATOM 66 O ALA A 656 3.049 4.529 0.546 1.00 0.00 O ATOM 67 CB ALA A 656 3.956 6.406 3.307 1.00 0.00 C ATOM 0 H ALA A 656 3.230 4.503 4.722 1.00 0.00 H new ATOM 0 HA ALA A 656 2.089 5.787 2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 656 4.180 7.099 2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.479 6.947 4.125 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.881 5.952 3.663 1.00 0.00 H new ATOM 73 N GLN A 657 4.839 4.099 1.829 1.00 0.00 N ATOM 74 CA GLN A 657 5.536 3.393 0.773 1.00 0.00 C ATOM 75 C GLN A 657 4.837 2.074 0.474 1.00 0.00 C ATOM 76 O GLN A 657 4.999 1.504 -0.603 1.00 0.00 O ATOM 77 CB GLN A 657 6.996 3.147 1.159 1.00 0.00 C ATOM 78 CG GLN A 657 7.942 3.116 -0.030 1.00 0.00 C ATOM 79 CD GLN A 657 9.395 2.984 0.385 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.816 1.942 0.888 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.168 4.043 0.177 1.00 0.00 N ATOM 0 H GLN A 657 5.346 4.157 2.712 1.00 0.00 H new ATOM 0 HA GLN A 657 5.520 4.011 -0.125 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.317 3.928 1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.067 2.200 1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.676 2.282 -0.680 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.816 4.028 -0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.776 4.886 -0.243 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.154 4.014 0.437 1.00 0.00 H new ATOM 90 N TRP A 658 4.052 1.591 1.434 1.00 0.00 N ATOM 91 CA TRP A 658 3.329 0.343 1.258 1.00 0.00 C ATOM 92 C TRP A 658 2.067 0.581 0.451 1.00 0.00 C ATOM 93 O TRP A 658 1.656 -0.272 -0.337 1.00 0.00 O ATOM 94 CB TRP A 658 2.986 -0.286 2.610 1.00 0.00 C ATOM 95 CG TRP A 658 4.091 -1.120 3.196 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.985 -1.966 4.263 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.459 -1.208 2.754 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.191 -2.572 4.511 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.112 -2.122 3.603 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.200 -0.607 1.728 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.458 -2.447 3.457 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.535 -0.932 1.588 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.152 -1.844 2.448 1.00 0.00 C ATOM 0 H TRP A 658 3.903 2.045 2.335 1.00 0.00 H new ATOM 0 HA TRP A 658 3.970 -0.351 0.715 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.731 0.507 3.313 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.098 -0.907 2.495 1.00 0.00 H new ATOM 0 HD1 TRP A 658 3.081 -2.134 4.830 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.372 -3.249 5.252 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.734 0.100 1.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.937 -3.153 4.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.113 -0.473 0.799 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.198 -2.076 2.312 1.00 0.00 H new ATOM 114 N ALA A 659 1.463 1.752 0.621 1.00 0.00 N ATOM 115 CA ALA A 659 0.269 2.081 -0.133 1.00 0.00 C ATOM 116 C ALA A 659 0.651 2.402 -1.570 1.00 0.00 C ATOM 117 O ALA A 659 -0.138 2.200 -2.491 1.00 0.00 O ATOM 118 CB ALA A 659 -0.482 3.245 0.501 1.00 0.00 C ATOM 0 H ALA A 659 1.778 2.477 1.266 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.400 1.220 -0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.372 3.467 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.776 2.979 1.516 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.164 4.123 0.528 1.00 0.00 H new ATOM 124 N GLU A 660 1.886 2.885 -1.760 1.00 0.00 N ATOM 125 CA GLU A 660 2.373 3.206 -3.095 1.00 0.00 C ATOM 126 C GLU A 660 2.279 1.975 -3.983 1.00 0.00 C ATOM 127 O GLU A 660 2.063 2.077 -5.190 1.00 0.00 O ATOM 128 CB GLU A 660 3.814 3.740 -3.054 1.00 0.00 C ATOM 129 CG GLU A 660 4.898 2.668 -3.022 1.00 0.00 C ATOM 130 CD GLU A 660 5.726 2.631 -4.292 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.775 3.659 -5.001 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.327 1.575 -4.579 1.00 0.00 O ATOM 0 H GLU A 660 2.555 3.058 -1.010 1.00 0.00 H new ATOM 0 HA GLU A 660 1.747 3.996 -3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.976 4.373 -3.926 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.925 4.374 -2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.555 2.847 -2.171 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.435 1.694 -2.867 1.00 0.00 H new ATOM 139 N TYR A 661 2.423 0.809 -3.363 1.00 0.00 N ATOM 140 CA TYR A 661 2.331 -0.448 -4.085 1.00 0.00 C ATOM 141 C TYR A 661 0.916 -0.641 -4.585 1.00 0.00 C ATOM 142 O TYR A 661 0.644 -0.631 -5.783 1.00 0.00 O ATOM 143 CB TYR A 661 2.691 -1.613 -3.163 1.00 0.00 C ATOM 144 CG TYR A 661 4.169 -1.790 -2.966 1.00 0.00 C ATOM 145 CD1 TYR A 661 4.990 -2.076 -4.042 1.00 0.00 C ATOM 146 CD2 TYR A 661 4.741 -1.666 -1.709 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.346 -2.235 -3.876 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.098 -1.824 -1.528 1.00 0.00 C ATOM 149 CZ TYR A 661 6.898 -2.107 -2.613 1.00 0.00 C ATOM 150 OH TYR A 661 8.250 -2.260 -2.432 1.00 0.00 O ATOM 0 H TYR A 661 2.603 0.711 -2.364 1.00 0.00 H new ATOM 0 HA TYR A 661 3.025 -0.422 -4.925 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.220 -1.456 -2.193 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.275 -2.533 -3.574 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.560 -2.176 -5.027 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.114 -1.442 -0.859 1.00 0.00 H new ATOM 0 HE1 TYR A 661 6.975 -2.458 -4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.531 -1.727 -0.543 1.00 0.00 H new ATOM 0 HH TYR A 661 8.469 -2.137 -1.485 1.00 0.00 H new ATOM 160 N TYR A 662 0.023 -0.809 -3.631 1.00 0.00 N ATOM 161 CA TYR A 662 -1.387 -1.011 -3.903 1.00 0.00 C ATOM 162 C TYR A 662 -1.958 0.120 -4.743 1.00 0.00 C ATOM 163 O TYR A 662 -3.006 -0.035 -5.366 1.00 0.00 O ATOM 164 CB TYR A 662 -2.120 -1.150 -2.577 1.00 0.00 C ATOM 165 CG TYR A 662 -1.399 -2.094 -1.653 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.357 -3.455 -1.915 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.725 -1.617 -0.544 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.669 -4.316 -1.088 1.00 0.00 C ATOM 169 CE2 TYR A 662 -0.032 -2.462 0.288 1.00 0.00 C ATOM 170 CZ TYR A 662 -0.004 -3.816 0.016 1.00 0.00 C ATOM 171 OH TYR A 662 0.688 -4.669 0.845 1.00 0.00 O ATOM 0 H TYR A 662 0.256 -0.809 -2.638 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.519 -1.922 -4.486 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.210 -0.172 -2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.132 -1.513 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.871 -3.846 -2.780 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.744 -0.559 -0.328 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.649 -5.375 -1.301 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.488 -2.070 1.150 1.00 0.00 H new ATOM 0 HH TYR A 662 1.099 -4.157 1.572 1.00 0.00 H new ATOM 181 N ARG A 663 -1.260 1.249 -4.779 1.00 0.00 N ATOM 182 CA ARG A 663 -1.713 2.375 -5.571 1.00 0.00 C ATOM 183 C ARG A 663 -1.288 2.221 -7.029 1.00 0.00 C ATOM 184 O ARG A 663 -1.589 3.074 -7.863 1.00 0.00 O ATOM 185 CB ARG A 663 -1.177 3.692 -5.005 1.00 0.00 C ATOM 186 CG ARG A 663 -2.264 4.605 -4.459 1.00 0.00 C ATOM 187 CD ARG A 663 -2.142 4.779 -2.955 1.00 0.00 C ATOM 188 NE ARG A 663 -3.347 5.362 -2.369 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.707 6.633 -2.525 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.958 7.458 -3.247 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.819 7.081 -1.959 1.00 0.00 N ATOM 0 H ARG A 663 -0.388 1.404 -4.273 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.802 2.395 -5.526 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.464 3.473 -4.210 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.630 4.219 -5.787 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.201 5.579 -4.945 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.243 4.191 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.947 3.811 -2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.286 5.417 -2.733 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.948 4.759 -1.807 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.102 7.118 -3.685 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.239 8.432 -3.363 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -5.398 6.451 -1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -5.095 8.056 -2.078 1.00 0.00 H new ATOM 205 N SER A 664 -0.590 1.129 -7.334 1.00 0.00 N ATOM 206 CA SER A 664 -0.138 0.885 -8.697 1.00 0.00 C ATOM 207 C SER A 664 0.248 -0.573 -8.923 1.00 0.00 C ATOM 208 O SER A 664 0.901 -0.899 -9.915 1.00 0.00 O ATOM 209 CB SER A 664 1.032 1.798 -9.025 1.00 0.00 C ATOM 210 OG SER A 664 1.534 1.542 -10.324 1.00 0.00 O ATOM 0 H SER A 664 -0.329 0.408 -6.662 1.00 0.00 H new ATOM 0 HA SER A 664 -0.971 1.104 -9.365 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.716 2.839 -8.953 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.825 1.655 -8.291 1.00 0.00 H new ATOM 0 HG SER A 664 1.442 0.588 -10.528 1.00 0.00 H new ATOM 216 N VAL A 665 -0.178 -1.456 -8.025 1.00 0.00 N ATOM 217 CA VAL A 665 0.110 -2.875 -8.171 1.00 0.00 C ATOM 218 C VAL A 665 -1.175 -3.647 -8.455 1.00 0.00 C ATOM 219 O VAL A 665 -1.134 -4.819 -8.830 1.00 0.00 O ATOM 220 CB VAL A 665 0.823 -3.472 -6.932 1.00 0.00 C ATOM 221 CG1 VAL A 665 2.083 -2.683 -6.608 1.00 0.00 C ATOM 222 CG2 VAL A 665 -0.111 -3.536 -5.727 1.00 0.00 C ATOM 0 H VAL A 665 -0.720 -1.215 -7.195 1.00 0.00 H new ATOM 0 HA VAL A 665 0.794 -2.974 -9.014 1.00 0.00 H new ATOM 0 HB VAL A 665 1.113 -4.495 -7.173 1.00 0.00 H new ATOM 0 HG11 VAL A 665 2.570 -3.117 -5.735 1.00 0.00 H new ATOM 0 HG12 VAL A 665 2.764 -2.719 -7.459 1.00 0.00 H new ATOM 0 HG13 VAL A 665 1.819 -1.646 -6.398 1.00 0.00 H new ATOM 0 HG21 VAL A 665 0.422 -3.960 -4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -0.453 -2.531 -5.478 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -0.970 -4.163 -5.966 1.00 0.00 H new ATOM 232 N GLY A 666 -2.320 -2.976 -8.297 1.00 0.00 N ATOM 233 CA GLY A 666 -3.592 -3.621 -8.569 1.00 0.00 C ATOM 234 C GLY A 666 -4.567 -3.551 -7.410 1.00 0.00 C ATOM 235 O GLY A 666 -5.207 -4.549 -7.076 1.00 0.00 O ATOM 0 H GLY A 666 -2.385 -2.006 -7.988 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -4.046 -3.156 -9.444 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.414 -4.666 -8.820 1.00 0.00 H new ATOM 239 N LYS A 667 -4.698 -2.377 -6.797 1.00 0.00 N ATOM 240 CA LYS A 667 -5.623 -2.210 -5.678 1.00 0.00 C ATOM 241 C LYS A 667 -5.538 -0.809 -5.074 1.00 0.00 C ATOM 242 O LYS A 667 -5.493 -0.655 -3.854 1.00 0.00 O ATOM 243 CB LYS A 667 -5.350 -3.261 -4.596 1.00 0.00 C ATOM 244 CG LYS A 667 -3.875 -3.447 -4.277 1.00 0.00 C ATOM 245 CD LYS A 667 -3.393 -4.845 -4.633 1.00 0.00 C ATOM 246 CE LYS A 667 -4.169 -5.913 -3.877 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.351 -7.136 -3.648 1.00 0.00 N ATOM 0 H LYS A 667 -4.182 -1.535 -7.052 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.632 -2.346 -6.068 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.876 -2.975 -3.685 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.765 -4.216 -4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.289 -2.710 -4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.706 -3.263 -3.216 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.501 -5.006 -5.706 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.331 -4.934 -4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -4.499 -5.512 -2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.066 -6.176 -4.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.916 -7.839 -3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.057 -7.534 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.508 -6.890 -3.091 1.00 0.00 H new ATOM 261 N ILE A 668 -5.533 0.215 -5.929 1.00 0.00 N ATOM 262 CA ILE A 668 -5.474 1.603 -5.461 1.00 0.00 C ATOM 263 C ILE A 668 -6.525 1.837 -4.393 1.00 0.00 C ATOM 264 O ILE A 668 -6.232 2.327 -3.303 1.00 0.00 O ATOM 265 CB ILE A 668 -5.706 2.605 -6.614 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.442 2.740 -7.449 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.135 3.969 -6.083 1.00 0.00 C ATOM 268 CD1 ILE A 668 -3.970 1.433 -8.035 1.00 0.00 C ATOM 0 H ILE A 668 -5.569 0.112 -6.943 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.476 1.766 -5.053 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.511 2.221 -7.241 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.623 3.448 -8.258 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.649 3.160 -6.830 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.290 4.652 -6.918 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.063 3.865 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.358 4.366 -5.430 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.065 1.602 -8.618 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.757 0.729 -7.230 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.746 1.022 -8.680 1.00 0.00 H new ATOM 280 N GLU A 669 -7.748 1.469 -4.725 1.00 0.00 N ATOM 281 CA GLU A 669 -8.868 1.613 -3.817 1.00 0.00 C ATOM 282 C GLU A 669 -8.524 1.012 -2.463 1.00 0.00 C ATOM 283 O GLU A 669 -8.841 1.580 -1.418 1.00 0.00 O ATOM 284 CB GLU A 669 -10.084 0.928 -4.428 1.00 0.00 C ATOM 285 CG GLU A 669 -11.379 1.701 -4.245 1.00 0.00 C ATOM 286 CD GLU A 669 -12.596 0.797 -4.202 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.849 0.194 -3.138 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.295 0.692 -5.232 1.00 0.00 O ATOM 0 H GLU A 669 -7.992 1.063 -5.629 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.093 2.668 -3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.908 0.779 -5.493 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.195 -0.060 -3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.326 2.278 -3.321 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.490 2.415 -5.061 1.00 0.00 H new ATOM 295 N GLU A 670 -7.838 -0.123 -2.492 1.00 0.00 N ATOM 296 CA GLU A 670 -7.409 -0.778 -1.268 1.00 0.00 C ATOM 297 C GLU A 670 -6.189 -0.058 -0.720 1.00 0.00 C ATOM 298 O GLU A 670 -5.956 -0.049 0.489 1.00 0.00 O ATOM 299 CB GLU A 670 -7.091 -2.252 -1.523 1.00 0.00 C ATOM 300 CG GLU A 670 -7.455 -3.162 -0.362 1.00 0.00 C ATOM 301 CD GLU A 670 -7.422 -4.630 -0.740 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.401 -5.109 -1.349 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.416 -5.301 -0.426 1.00 0.00 O ATOM 0 H GLU A 670 -7.568 -0.607 -3.349 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.216 -0.734 -0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.626 -2.582 -2.414 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.027 -2.354 -1.734 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.764 -2.987 0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.451 -2.905 -0.002 1.00 0.00 H new ATOM 310 N ALA A 671 -5.422 0.578 -1.610 1.00 0.00 N ATOM 311 CA ALA A 671 -4.256 1.321 -1.181 1.00 0.00 C ATOM 312 C ALA A 671 -4.690 2.437 -0.249 1.00 0.00 C ATOM 313 O ALA A 671 -3.989 2.774 0.705 1.00 0.00 O ATOM 314 CB ALA A 671 -3.489 1.868 -2.370 1.00 0.00 C ATOM 0 H ALA A 671 -5.592 0.588 -2.616 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.583 0.651 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.618 2.422 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.163 1.043 -3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.134 2.533 -2.944 1.00 0.00 H new ATOM 320 N GLU A 672 -5.879 2.985 -0.506 1.00 0.00 N ATOM 321 CA GLU A 672 -6.422 4.031 0.346 1.00 0.00 C ATOM 322 C GLU A 672 -6.586 3.487 1.760 1.00 0.00 C ATOM 323 O GLU A 672 -6.557 4.236 2.737 1.00 0.00 O ATOM 324 CB GLU A 672 -7.765 4.525 -0.195 1.00 0.00 C ATOM 325 CG GLU A 672 -7.710 4.973 -1.647 1.00 0.00 C ATOM 326 CD GLU A 672 -9.075 4.977 -2.307 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.086 5.049 -1.579 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.131 4.908 -3.553 1.00 0.00 O ATOM 0 H GLU A 672 -6.475 2.722 -1.291 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.735 4.877 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.502 3.728 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.111 5.356 0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.282 5.974 -1.699 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.044 4.313 -2.202 1.00 0.00 H new ATOM 335 N ALA A 673 -6.734 2.164 1.856 1.00 0.00 N ATOM 336 CA ALA A 673 -6.875 1.501 3.141 1.00 0.00 C ATOM 337 C ALA A 673 -5.547 1.516 3.878 1.00 0.00 C ATOM 338 O ALA A 673 -5.492 1.771 5.081 1.00 0.00 O ATOM 339 CB ALA A 673 -7.369 0.075 2.954 1.00 0.00 C ATOM 0 H ALA A 673 -6.759 1.535 1.053 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.613 2.039 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.469 -0.406 3.927 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.338 0.088 2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.655 -0.481 2.346 1.00 0.00 H new ATOM 345 N ILE A 674 -4.469 1.265 3.139 1.00 0.00 N ATOM 346 CA ILE A 674 -3.134 1.276 3.717 1.00 0.00 C ATOM 347 C ILE A 674 -2.846 2.646 4.300 1.00 0.00 C ATOM 348 O ILE A 674 -2.327 2.765 5.403 1.00 0.00 O ATOM 349 CB ILE A 674 -2.056 0.924 2.669 1.00 0.00 C ATOM 350 CG1 ILE A 674 -2.077 -0.566 2.380 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.669 1.338 3.134 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.881 -0.925 1.165 1.00 0.00 C ATOM 0 H ILE A 674 -4.497 1.052 2.142 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.100 0.519 4.501 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.286 1.476 1.758 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -1.054 -0.917 2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.484 -1.091 3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.064 1.075 2.371 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.648 2.415 3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.428 0.822 4.063 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.854 -2.004 1.017 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.913 -0.604 1.304 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.461 -0.428 0.291 1.00 0.00 H new ATOM 364 N GLU A 675 -3.205 3.684 3.556 1.00 0.00 N ATOM 365 CA GLU A 675 -2.995 5.047 4.015 1.00 0.00 C ATOM 366 C GLU A 675 -3.499 5.205 5.448 1.00 0.00 C ATOM 367 O GLU A 675 -3.006 6.044 6.202 1.00 0.00 O ATOM 368 CB GLU A 675 -3.688 6.034 3.076 1.00 0.00 C ATOM 369 CG GLU A 675 -2.732 7.017 2.421 1.00 0.00 C ATOM 370 CD GLU A 675 -2.061 7.935 3.423 1.00 0.00 C ATOM 371 OE1 GLU A 675 -1.418 7.419 4.363 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.177 9.169 3.270 1.00 0.00 O ATOM 0 H GLU A 675 -3.641 3.607 2.637 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.927 5.264 4.006 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.214 5.478 2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.441 6.589 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.969 6.465 1.872 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.277 7.617 1.692 1.00 0.00 H new ATOM 379 N LYS A 676 -4.472 4.376 5.823 1.00 0.00 N ATOM 380 CA LYS A 676 -5.023 4.407 7.172 1.00 0.00 C ATOM 381 C LYS A 676 -4.029 3.820 8.174 1.00 0.00 C ATOM 382 O LYS A 676 -4.009 4.212 9.340 1.00 0.00 O ATOM 383 CB LYS A 676 -6.347 3.638 7.222 1.00 0.00 C ATOM 384 CG LYS A 676 -7.495 4.443 7.809 1.00 0.00 C ATOM 385 CD LYS A 676 -8.804 3.674 7.743 1.00 0.00 C ATOM 386 CE LYS A 676 -9.741 4.073 8.872 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.258 3.587 10.194 1.00 0.00 N ATOM 0 H LYS A 676 -4.893 3.677 5.211 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.211 5.446 7.444 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.613 3.323 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.210 2.732 7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.272 4.695 8.846 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.596 5.383 7.267 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -9.288 3.859 6.784 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.602 2.604 7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.837 5.158 8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.735 3.670 8.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.050 3.571 10.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -8.871 2.627 10.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.515 4.223 10.548 1.00 0.00 H new ATOM 401 N THR A 677 -3.192 2.890 7.712 1.00 0.00 N ATOM 402 CA THR A 677 -2.187 2.277 8.579 1.00 0.00 C ATOM 403 C THR A 677 -1.192 3.329 9.044 1.00 0.00 C ATOM 404 O THR A 677 -0.615 3.220 10.126 1.00 0.00 O ATOM 405 CB THR A 677 -1.447 1.134 7.869 1.00 0.00 C ATOM 406 OG1 THR A 677 -2.045 0.831 6.620 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.420 -0.143 8.679 1.00 0.00 C ATOM 0 H THR A 677 -3.190 2.548 6.751 1.00 0.00 H new ATOM 0 HA THR A 677 -2.703 1.855 9.441 1.00 0.00 H new ATOM 0 HB THR A 677 -0.427 1.495 7.735 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.893 1.572 5.996 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.884 -0.914 8.125 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.916 0.039 9.628 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.441 -0.476 8.868 1.00 0.00 H new ATOM 415 N LEU A 678 -1.005 4.361 8.223 1.00 0.00 N ATOM 416 CA LEU A 678 -0.092 5.445 8.555 1.00 0.00 C ATOM 417 C LEU A 678 -0.424 6.000 9.932 1.00 0.00 C ATOM 418 O LEU A 678 0.463 6.391 10.690 1.00 0.00 O ATOM 419 CB LEU A 678 -0.176 6.554 7.504 1.00 0.00 C ATOM 420 CG LEU A 678 1.152 6.914 6.839 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.333 6.120 5.555 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.217 8.408 6.560 1.00 0.00 C ATOM 0 H LEU A 678 -1.475 4.466 7.324 1.00 0.00 H new ATOM 0 HA LEU A 678 0.926 5.055 8.566 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.881 6.249 6.731 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.585 7.449 7.973 1.00 0.00 H new ATOM 0 HG LEU A 678 1.964 6.657 7.519 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.283 6.387 5.093 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.327 5.054 5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.518 6.349 4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 678 2.169 8.649 6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.400 8.690 5.896 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.129 8.957 7.497 1.00 0.00 H new ATOM 434 N LYS A 679 -1.716 6.012 10.253 1.00 0.00 N ATOM 435 CA LYS A 679 -2.173 6.498 11.546 1.00 0.00 C ATOM 436 C LYS A 679 -1.504 5.723 12.680 1.00 0.00 C ATOM 437 O LYS A 679 -1.418 6.204 13.809 1.00 0.00 O ATOM 438 CB LYS A 679 -3.693 6.367 11.646 1.00 0.00 C ATOM 439 CG LYS A 679 -4.263 6.859 12.966 1.00 0.00 C ATOM 440 CD LYS A 679 -5.678 6.347 13.187 1.00 0.00 C ATOM 441 CE LYS A 679 -5.692 5.130 14.098 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.843 4.231 13.805 1.00 0.00 N ATOM 0 H LYS A 679 -2.461 5.691 9.635 1.00 0.00 H new ATOM 0 HA LYS A 679 -1.898 7.549 11.638 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.151 6.927 10.831 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.969 5.321 11.509 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.624 6.530 13.785 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.263 7.949 12.980 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.288 7.137 13.624 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.128 6.090 12.228 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -4.760 4.577 13.980 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.740 5.455 15.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -6.817 3.413 14.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.733 4.751 13.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -6.783 3.900 12.821 1.00 0.00 H new