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 -77:sc= -7.03! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.25) 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 -58:sc= 1.1 USER MOD Single : A 667 LYS NZ :NH3+ 174:sc= 0.843 (180deg=0.67) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 62:sc= -0.452 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.655 2.840 7.297 1.00 0.00 N ATOM 32 CA TYR A 654 5.078 2.351 5.985 1.00 0.00 C ATOM 33 C TYR A 654 3.939 2.402 4.974 1.00 0.00 C ATOM 34 O TYR A 654 4.173 2.384 3.767 1.00 0.00 O ATOM 35 CB TYR A 654 5.619 0.919 6.089 1.00 0.00 C ATOM 36 CG TYR A 654 4.571 -0.130 6.419 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.427 0.190 7.145 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.733 -1.449 6.007 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.486 -0.759 7.449 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.785 -2.411 6.309 1.00 0.00 C ATOM 41 CZ TYR A 654 2.663 -2.060 7.031 1.00 0.00 C ATOM 42 OH TYR A 654 1.719 -3.013 7.335 1.00 0.00 O ATOM 0 HA TYR A 654 5.873 3.009 5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.094 0.655 5.144 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.395 0.892 6.854 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.278 1.207 7.476 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.611 -1.726 5.443 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.607 -0.488 8.015 1.00 0.00 H new ATOM 0 HE2 TYR A 654 3.923 -3.431 5.981 1.00 0.00 H new ATOM 0 HH TYR A 654 1.996 -3.877 6.965 1.00 0.00 H new ATOM 52 N SER A 655 2.709 2.469 5.472 1.00 0.00 N ATOM 53 CA SER A 655 1.532 2.519 4.614 1.00 0.00 C ATOM 54 C SER A 655 1.673 3.579 3.525 1.00 0.00 C ATOM 55 O SER A 655 1.033 3.488 2.482 1.00 0.00 O ATOM 56 CB SER A 655 0.283 2.787 5.452 1.00 0.00 C ATOM 57 OG SER A 655 0.619 3.340 6.712 1.00 0.00 O ATOM 0 H SER A 655 2.501 2.490 6.470 1.00 0.00 H new ATOM 0 HA SER A 655 1.436 1.551 4.123 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.377 3.470 4.917 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.268 1.858 5.595 1.00 0.00 H new ATOM 0 HG SER A 655 0.953 2.632 7.302 1.00 0.00 H new ATOM 63 N ALA A 656 2.518 4.575 3.755 1.00 0.00 N ATOM 64 CA ALA A 656 2.721 5.618 2.764 1.00 0.00 C ATOM 65 C ALA A 656 3.394 5.044 1.539 1.00 0.00 C ATOM 66 O ALA A 656 2.813 4.999 0.455 1.00 0.00 O ATOM 67 CB ALA A 656 3.559 6.752 3.329 1.00 0.00 C ATOM 0 H ALA A 656 3.067 4.681 4.608 1.00 0.00 H new ATOM 0 HA ALA A 656 1.745 6.018 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.695 7.519 2.566 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.052 7.184 4.192 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.532 6.368 3.635 1.00 0.00 H new ATOM 73 N GLN A 657 4.621 4.594 1.726 1.00 0.00 N ATOM 74 CA GLN A 657 5.371 4.006 0.637 1.00 0.00 C ATOM 75 C GLN A 657 4.794 2.640 0.284 1.00 0.00 C ATOM 76 O GLN A 657 5.031 2.115 -0.802 1.00 0.00 O ATOM 77 CB GLN A 657 6.851 3.881 1.003 1.00 0.00 C ATOM 78 CG GLN A 657 7.784 3.970 -0.194 1.00 0.00 C ATOM 79 CD GLN A 657 9.171 3.437 0.107 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.390 2.226 0.135 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.116 4.341 0.334 1.00 0.00 N ATOM 0 H GLN A 657 5.115 4.625 2.618 1.00 0.00 H new ATOM 0 HA GLN A 657 5.290 4.659 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.109 4.667 1.713 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.012 2.929 1.509 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.356 3.410 -1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.860 5.009 -0.515 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.890 5.335 0.301 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.069 4.042 0.542 1.00 0.00 H new ATOM 90 N TRP A 658 4.019 2.071 1.206 1.00 0.00 N ATOM 91 CA TRP A 658 3.398 0.780 0.972 1.00 0.00 C ATOM 92 C TRP A 658 2.131 0.968 0.160 1.00 0.00 C ATOM 93 O TRP A 658 1.804 0.147 -0.694 1.00 0.00 O ATOM 94 CB TRP A 658 3.083 0.065 2.288 1.00 0.00 C ATOM 95 CG TRP A 658 4.077 -0.999 2.636 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.814 -2.209 3.212 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.494 -0.953 2.427 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.980 -2.917 3.374 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.024 -2.167 2.900 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.366 -0.003 1.887 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.385 -2.454 2.847 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.717 -0.291 1.836 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.214 -1.508 2.313 1.00 0.00 C ATOM 0 H TRP A 658 3.810 2.485 2.115 1.00 0.00 H new ATOM 0 HA TRP A 658 4.099 0.156 0.417 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.050 0.799 3.093 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.091 -0.382 2.222 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.833 -2.558 3.498 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.056 -3.849 3.781 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.991 0.939 1.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.773 -3.392 3.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.400 0.436 1.421 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.275 -1.704 2.258 1.00 0.00 H new ATOM 114 N ALA A 659 1.431 2.069 0.410 1.00 0.00 N ATOM 115 CA ALA A 659 0.220 2.358 -0.331 1.00 0.00 C ATOM 116 C ALA A 659 0.583 2.754 -1.752 1.00 0.00 C ATOM 117 O ALA A 659 -0.134 2.433 -2.698 1.00 0.00 O ATOM 118 CB ALA A 659 -0.589 3.456 0.345 1.00 0.00 C ATOM 0 H ALA A 659 1.681 2.765 1.112 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.402 1.463 -0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.492 3.651 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.864 3.138 1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.009 4.366 0.403 1.00 0.00 H new ATOM 124 N GLU A 660 1.724 3.436 -1.900 1.00 0.00 N ATOM 125 CA GLU A 660 2.193 3.849 -3.217 1.00 0.00 C ATOM 126 C GLU A 660 2.246 2.645 -4.144 1.00 0.00 C ATOM 127 O GLU A 660 2.068 2.763 -5.356 1.00 0.00 O ATOM 128 CB GLU A 660 3.572 4.521 -3.135 1.00 0.00 C ATOM 129 CG GLU A 660 4.747 3.556 -3.031 1.00 0.00 C ATOM 130 CD GLU A 660 5.655 3.602 -4.245 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.635 4.622 -4.966 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.388 2.618 -4.475 1.00 0.00 O ATOM 0 H GLU A 660 2.332 3.709 -1.128 1.00 0.00 H new ATOM 0 HA GLU A 660 1.491 4.582 -3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.710 5.145 -4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.587 5.184 -2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.328 3.793 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.368 2.542 -2.905 1.00 0.00 H new ATOM 139 N TYR A 661 2.482 1.480 -3.549 1.00 0.00 N ATOM 140 CA TYR A 661 2.547 0.241 -4.301 1.00 0.00 C ATOM 141 C TYR A 661 1.162 -0.151 -4.774 1.00 0.00 C ATOM 142 O TYR A 661 0.896 -0.229 -5.972 1.00 0.00 O ATOM 143 CB TYR A 661 3.139 -0.864 -3.430 1.00 0.00 C ATOM 144 CG TYR A 661 4.635 -0.772 -3.321 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.404 -0.657 -4.463 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.277 -0.787 -2.090 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.771 -0.563 -4.395 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.653 -0.688 -2.006 1.00 0.00 C ATOM 149 CZ TYR A 661 7.399 -0.576 -3.165 1.00 0.00 C ATOM 150 OH TYR A 661 8.770 -0.470 -3.094 1.00 0.00 O ATOM 0 H TYR A 661 2.631 1.373 -2.546 1.00 0.00 H new ATOM 0 HA TYR A 661 3.187 0.385 -5.171 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.701 -0.810 -2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.867 -1.834 -3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.920 -0.641 -5.428 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.693 -0.877 -1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.354 -0.479 -5.300 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.142 -0.698 -1.043 1.00 0.00 H new ATOM 0 HH TYR A 661 9.052 -0.494 -2.156 1.00 0.00 H new ATOM 160 N TYR A 662 0.280 -0.376 -3.817 1.00 0.00 N ATOM 161 CA TYR A 662 -1.093 -0.744 -4.112 1.00 0.00 C ATOM 162 C TYR A 662 -1.782 0.348 -4.915 1.00 0.00 C ATOM 163 O TYR A 662 -2.798 0.103 -5.561 1.00 0.00 O ATOM 164 CB TYR A 662 -1.832 -1.024 -2.810 1.00 0.00 C ATOM 165 CG TYR A 662 -1.024 -1.897 -1.886 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.839 -3.245 -2.155 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.420 -1.362 -0.765 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.073 -4.036 -1.324 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.342 -2.139 0.075 1.00 0.00 C ATOM 170 CZ TYR A 662 0.516 -3.479 -0.206 1.00 0.00 C ATOM 171 OH TYR A 662 1.282 -4.261 0.628 1.00 0.00 O ATOM 0 H TYR A 662 0.492 -0.310 -2.822 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.102 -1.648 -4.720 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.061 -0.082 -2.312 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.783 -1.509 -3.029 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.301 -3.682 -3.028 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.549 -0.313 -0.544 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.065 -5.084 -1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.802 -1.703 0.950 1.00 0.00 H new ATOM 0 HH TYR A 662 1.624 -3.715 1.366 1.00 0.00 H new ATOM 181 N ARG A 663 -1.212 1.551 -4.893 1.00 0.00 N ATOM 182 CA ARG A 663 -1.773 2.658 -5.647 1.00 0.00 C ATOM 183 C ARG A 663 -1.370 2.569 -7.116 1.00 0.00 C ATOM 184 O ARG A 663 -1.781 3.393 -7.932 1.00 0.00 O ATOM 185 CB ARG A 663 -1.327 4.001 -5.062 1.00 0.00 C ATOM 186 CG ARG A 663 -2.481 4.863 -4.574 1.00 0.00 C ATOM 187 CD ARG A 663 -2.412 5.087 -3.074 1.00 0.00 C ATOM 188 NE ARG A 663 -3.694 5.525 -2.526 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.828 6.143 -1.355 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.763 6.393 -0.603 1.00 0.00 N ATOM 191 NH2 ARG A 663 -5.030 6.511 -0.934 1.00 0.00 N ATOM 0 H ARG A 663 -0.370 1.778 -4.365 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.859 2.593 -5.576 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.644 3.818 -4.232 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.768 4.551 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.461 5.824 -5.088 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.427 4.385 -4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.105 4.163 -2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.649 5.834 -2.854 1.00 0.00 H new ATOM 0 HE ARG A 663 -4.536 5.346 -3.073 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -1.836 6.111 -0.922 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.872 6.867 0.294 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -5.852 6.320 -1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -5.133 6.985 -0.037 1.00 0.00 H new ATOM 205 N SER A 664 -0.565 1.564 -7.448 1.00 0.00 N ATOM 206 CA SER A 664 -0.117 1.374 -8.817 1.00 0.00 C ATOM 207 C SER A 664 0.382 -0.047 -9.048 1.00 0.00 C ATOM 208 O SER A 664 1.143 -0.306 -9.980 1.00 0.00 O ATOM 209 CB SER A 664 0.966 2.386 -9.152 1.00 0.00 C ATOM 210 OG SER A 664 1.601 2.077 -10.381 1.00 0.00 O ATOM 0 H SER A 664 -0.212 0.872 -6.787 1.00 0.00 H new ATOM 0 HA SER A 664 -0.968 1.532 -9.480 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.530 3.383 -9.207 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.707 2.406 -8.353 1.00 0.00 H new ATOM 0 HG SER A 664 1.981 1.175 -10.335 1.00 0.00 H new ATOM 216 N VAL A 665 -0.075 -0.972 -8.210 1.00 0.00 N ATOM 217 CA VAL A 665 0.301 -2.371 -8.341 1.00 0.00 C ATOM 218 C VAL A 665 -0.934 -3.225 -8.625 1.00 0.00 C ATOM 219 O VAL A 665 -0.821 -4.408 -8.946 1.00 0.00 O ATOM 220 CB VAL A 665 1.043 -2.897 -7.086 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.073 -3.327 -5.992 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.969 -4.043 -7.462 1.00 0.00 C ATOM 0 H VAL A 665 -0.706 -0.776 -7.433 1.00 0.00 H new ATOM 0 HA VAL A 665 0.992 -2.446 -9.180 1.00 0.00 H new ATOM 0 HB VAL A 665 1.639 -2.077 -6.687 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.634 -3.689 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.540 -2.476 -5.695 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.569 -4.124 -6.368 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.484 -4.402 -6.571 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.385 -4.855 -7.896 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.703 -3.694 -8.189 1.00 0.00 H new ATOM 232 N GLY A 666 -2.116 -2.610 -8.517 1.00 0.00 N ATOM 233 CA GLY A 666 -3.348 -3.330 -8.782 1.00 0.00 C ATOM 234 C GLY A 666 -4.306 -3.329 -7.606 1.00 0.00 C ATOM 235 O GLY A 666 -4.877 -4.366 -7.268 1.00 0.00 O ATOM 0 H GLY A 666 -2.237 -1.632 -8.252 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.843 -2.885 -9.645 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.109 -4.360 -9.047 1.00 0.00 H new ATOM 239 N LYS A 667 -4.496 -2.167 -6.982 1.00 0.00 N ATOM 240 CA LYS A 667 -5.407 -2.059 -5.844 1.00 0.00 C ATOM 241 C LYS A 667 -5.353 -0.673 -5.201 1.00 0.00 C ATOM 242 O LYS A 667 -5.208 -0.550 -3.985 1.00 0.00 O ATOM 243 CB LYS A 667 -5.100 -3.134 -4.791 1.00 0.00 C ATOM 244 CG LYS A 667 -3.629 -3.521 -4.699 1.00 0.00 C ATOM 245 CD LYS A 667 -3.417 -5.003 -4.979 1.00 0.00 C ATOM 246 CE LYS A 667 -2.447 -5.228 -6.129 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.004 -6.157 -7.152 1.00 0.00 N ATOM 0 H LYS A 667 -4.036 -1.295 -7.242 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.415 -2.215 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.431 -2.776 -3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.684 -4.026 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.052 -2.930 -5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.251 -3.281 -3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.037 -5.492 -4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -4.374 -5.469 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.211 -4.272 -6.597 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -1.512 -5.633 -5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -2.358 -6.205 -7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.111 -7.105 -6.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -3.932 -5.810 -7.467 1.00 0.00 H new ATOM 261 N ILE A 668 -5.488 0.371 -6.018 1.00 0.00 N ATOM 262 CA ILE A 668 -5.472 1.745 -5.512 1.00 0.00 C ATOM 263 C ILE A 668 -6.513 1.911 -4.422 1.00 0.00 C ATOM 264 O ILE A 668 -6.215 2.359 -3.315 1.00 0.00 O ATOM 265 CB ILE A 668 -5.760 2.767 -6.633 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.520 2.959 -7.491 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.214 4.105 -6.058 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.017 1.678 -8.110 1.00 0.00 C ATOM 0 H ILE A 668 -5.609 0.294 -7.028 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.475 1.933 -5.114 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.568 2.375 -7.251 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.742 3.674 -8.283 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.729 3.395 -6.881 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.409 4.803 -6.872 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.125 3.961 -5.477 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.433 4.508 -5.413 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.131 1.887 -8.709 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.764 0.968 -7.322 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.793 1.252 -8.746 1.00 0.00 H new ATOM 280 N GLU A 669 -7.735 1.536 -4.751 1.00 0.00 N ATOM 281 CA GLU A 669 -8.842 1.620 -3.820 1.00 0.00 C ATOM 282 C GLU A 669 -8.469 0.964 -2.499 1.00 0.00 C ATOM 283 O GLU A 669 -8.813 1.460 -1.426 1.00 0.00 O ATOM 284 CB GLU A 669 -10.060 0.946 -4.440 1.00 0.00 C ATOM 285 CG GLU A 669 -11.362 1.695 -4.207 1.00 0.00 C ATOM 286 CD GLU A 669 -12.583 0.852 -4.517 1.00 0.00 C ATOM 287 OE1 GLU A 669 -13.040 0.874 -5.679 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.082 0.170 -3.598 1.00 0.00 O ATOM 0 H GLU A 669 -7.987 1.166 -5.668 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.077 2.665 -3.617 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.899 0.842 -5.513 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.153 -0.061 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.407 2.024 -3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.377 2.591 -4.827 1.00 0.00 H new ATOM 295 N GLU A 670 -7.730 -0.133 -2.588 1.00 0.00 N ATOM 296 CA GLU A 670 -7.271 -0.833 -1.402 1.00 0.00 C ATOM 297 C GLU A 670 -6.068 -0.106 -0.827 1.00 0.00 C ATOM 298 O GLU A 670 -5.828 -0.145 0.380 1.00 0.00 O ATOM 299 CB GLU A 670 -6.912 -2.283 -1.731 1.00 0.00 C ATOM 300 CG GLU A 670 -7.261 -3.263 -0.622 1.00 0.00 C ATOM 301 CD GLU A 670 -8.527 -4.045 -0.913 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.657 -4.566 -2.040 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.388 -4.136 -0.013 1.00 0.00 O ATOM 0 H GLU A 670 -7.437 -0.555 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.073 -0.848 -0.664 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.431 -2.579 -2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.844 -2.346 -1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.433 -3.958 -0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.382 -2.718 0.315 1.00 0.00 H new ATOM 310 N ALA A 671 -5.323 0.590 -1.691 1.00 0.00 N ATOM 311 CA ALA A 671 -4.175 1.345 -1.233 1.00 0.00 C ATOM 312 C ALA A 671 -4.634 2.412 -0.254 1.00 0.00 C ATOM 313 O ALA A 671 -3.935 2.728 0.709 1.00 0.00 O ATOM 314 CB ALA A 671 -3.424 1.958 -2.399 1.00 0.00 C ATOM 0 H ALA A 671 -5.498 0.641 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.485 0.671 -0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.567 2.519 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.078 1.167 -3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.086 2.629 -2.946 1.00 0.00 H new ATOM 320 N GLU A 672 -5.839 2.938 -0.483 1.00 0.00 N ATOM 321 CA GLU A 672 -6.402 3.934 0.413 1.00 0.00 C ATOM 322 C GLU A 672 -6.567 3.324 1.799 1.00 0.00 C ATOM 323 O GLU A 672 -6.542 4.025 2.810 1.00 0.00 O ATOM 324 CB GLU A 672 -7.751 4.433 -0.111 1.00 0.00 C ATOM 325 CG GLU A 672 -7.759 4.705 -1.608 1.00 0.00 C ATOM 326 CD GLU A 672 -8.283 6.087 -1.948 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.511 6.230 -2.120 1.00 0.00 O ATOM 328 OE2 GLU A 672 -7.464 7.025 -2.043 1.00 0.00 O ATOM 0 H GLU A 672 -6.434 2.690 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.726 4.787 0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.517 3.693 0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.021 5.347 0.418 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.747 4.598 -1.998 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.373 3.955 -2.106 1.00 0.00 H new ATOM 335 N ALA A 673 -6.713 1.999 1.832 1.00 0.00 N ATOM 336 CA ALA A 673 -6.855 1.275 3.084 1.00 0.00 C ATOM 337 C ALA A 673 -5.524 1.245 3.817 1.00 0.00 C ATOM 338 O ALA A 673 -5.473 1.336 5.044 1.00 0.00 O ATOM 339 CB ALA A 673 -7.361 -0.137 2.830 1.00 0.00 C ATOM 0 H ALA A 673 -6.735 1.409 1.000 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.587 1.788 3.708 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.461 -0.664 3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.331 -0.092 2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.654 -0.668 2.193 1.00 0.00 H new ATOM 345 N ILE A 674 -4.445 1.137 3.049 1.00 0.00 N ATOM 346 CA ILE A 674 -3.106 1.118 3.615 1.00 0.00 C ATOM 347 C ILE A 674 -2.836 2.427 4.339 1.00 0.00 C ATOM 348 O ILE A 674 -2.351 2.436 5.465 1.00 0.00 O ATOM 349 CB ILE A 674 -2.035 0.896 2.522 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.911 -0.587 2.204 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.680 1.444 2.946 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.680 -1.001 0.982 1.00 0.00 C ATOM 0 H ILE A 674 -4.474 1.061 2.032 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.048 0.288 4.319 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.355 1.436 1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.859 -0.834 2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.263 -1.165 3.059 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.047 1.270 2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.763 2.515 3.134 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.352 0.941 3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.548 -2.070 0.814 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.738 -0.785 1.128 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.313 -0.449 0.117 1.00 0.00 H new ATOM 364 N GLU A 675 -3.163 3.535 3.687 1.00 0.00 N ATOM 365 CA GLU A 675 -2.959 4.849 4.278 1.00 0.00 C ATOM 366 C GLU A 675 -3.496 4.881 5.706 1.00 0.00 C ATOM 367 O GLU A 675 -3.000 5.626 6.549 1.00 0.00 O ATOM 368 CB GLU A 675 -3.630 5.926 3.424 1.00 0.00 C ATOM 369 CG GLU A 675 -2.657 6.955 2.872 1.00 0.00 C ATOM 370 CD GLU A 675 -3.356 8.186 2.329 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.518 8.064 1.888 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.741 9.273 2.346 1.00 0.00 O ATOM 0 H GLU A 675 -3.569 3.549 2.752 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.889 5.054 4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.151 5.448 2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.385 6.436 4.023 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.964 7.253 3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.063 6.500 2.079 1.00 0.00 H new ATOM 379 N LYS A 676 -4.503 4.053 5.975 1.00 0.00 N ATOM 380 CA LYS A 676 -5.086 3.982 7.309 1.00 0.00 C ATOM 381 C LYS A 676 -4.062 3.468 8.318 1.00 0.00 C ATOM 382 O LYS A 676 -4.115 3.817 9.497 1.00 0.00 O ATOM 383 CB LYS A 676 -6.324 3.082 7.301 1.00 0.00 C ATOM 384 CG LYS A 676 -7.517 3.684 8.025 1.00 0.00 C ATOM 385 CD LYS A 676 -8.807 2.963 7.668 1.00 0.00 C ATOM 386 CE LYS A 676 -9.971 3.933 7.546 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.182 4.375 6.140 1.00 0.00 N ATOM 0 H LYS A 676 -4.928 3.427 5.291 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.386 4.987 7.607 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.604 2.872 6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.072 2.128 7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.355 3.631 9.102 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.606 4.739 7.768 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.678 2.428 6.727 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -9.032 2.217 8.431 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -10.879 3.458 7.917 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.786 4.803 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.985 5.035 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -9.325 4.851 5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -10.384 3.548 5.543 1.00 0.00 H new ATOM 401 N THR A 677 -3.120 2.650 7.850 1.00 0.00 N ATOM 402 CA THR A 677 -2.083 2.115 8.726 1.00 0.00 C ATOM 403 C THR A 677 -1.142 3.230 9.164 1.00 0.00 C ATOM 404 O THR A 677 -0.537 3.160 10.233 1.00 0.00 O ATOM 405 CB THR A 677 -1.290 0.993 8.040 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.916 0.587 6.836 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.137 -0.235 8.909 1.00 0.00 C ATOM 0 H THR A 677 -3.055 2.347 6.878 1.00 0.00 H new ATOM 0 HA THR A 677 -2.572 1.690 9.603 1.00 0.00 H new ATOM 0 HB THR A 677 -0.305 1.416 7.843 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.947 1.342 6.213 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.568 -0.993 8.371 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.610 0.031 9.825 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.122 -0.629 9.158 1.00 0.00 H new ATOM 415 N LEU A 678 -1.036 4.270 8.337 1.00 0.00 N ATOM 416 CA LEU A 678 -0.182 5.408 8.654 1.00 0.00 C ATOM 417 C LEU A 678 -0.574 5.978 10.005 1.00 0.00 C ATOM 418 O LEU A 678 0.272 6.437 10.773 1.00 0.00 O ATOM 419 CB LEU A 678 -0.297 6.486 7.577 1.00 0.00 C ATOM 420 CG LEU A 678 0.292 6.106 6.220 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.068 7.221 5.212 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.774 5.789 6.355 1.00 0.00 C ATOM 0 H LEU A 678 -1.529 4.345 7.447 1.00 0.00 H new ATOM 0 HA LEU A 678 0.854 5.070 8.690 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.350 6.734 7.443 1.00 0.00 H new ATOM 0 HB3 LEU A 678 0.200 7.388 7.933 1.00 0.00 H new ATOM 0 HG LEU A 678 -0.217 5.213 5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.494 6.933 4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -1.001 7.398 5.097 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.551 8.133 5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 678 2.179 5.520 5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 678 2.300 6.664 6.737 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.906 4.956 7.045 1.00 0.00 H new ATOM 434 N LYS A 679 -1.870 5.922 10.295 1.00 0.00 N ATOM 435 CA LYS A 679 -2.388 6.409 11.562 1.00 0.00 C ATOM 436 C LYS A 679 -1.733 5.668 12.728 1.00 0.00 C ATOM 437 O LYS A 679 -1.730 6.150 13.861 1.00 0.00 O ATOM 438 CB LYS A 679 -3.904 6.225 11.603 1.00 0.00 C ATOM 439 CG LYS A 679 -4.561 6.833 12.831 1.00 0.00 C ATOM 440 CD LYS A 679 -5.123 8.213 12.536 1.00 0.00 C ATOM 441 CE LYS A 679 -5.310 9.023 13.809 1.00 0.00 C ATOM 442 NZ LYS A 679 -4.153 9.922 14.071 1.00 0.00 N ATOM 0 H LYS A 679 -2.579 5.543 9.667 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.154 7.470 11.655 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.340 6.673 10.710 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.133 5.160 11.570 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.362 6.180 13.178 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.832 6.901 13.639 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -4.451 8.744 11.861 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.079 8.115 12.022 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.221 9.617 13.731 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.442 8.347 14.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -4.320 10.456 14.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -3.288 9.354 14.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -4.042 10.585 13.277 1.00 0.00 H new