USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 36:sc= -5.26! USER MOD Single : A 657 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.0029) 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 -54:sc= 0.923 USER MOD Single : A 667 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.152) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 67:sc= -1.27! USER MOD Single : A 679 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.626) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.695 3.038 7.276 1.00 0.00 N ATOM 32 CA TYR A 654 5.101 2.517 5.972 1.00 0.00 C ATOM 33 C TYR A 654 3.956 2.570 4.967 1.00 0.00 C ATOM 34 O TYR A 654 4.184 2.588 3.758 1.00 0.00 O ATOM 35 CB TYR A 654 5.620 1.079 6.104 1.00 0.00 C ATOM 36 CG TYR A 654 4.557 0.064 6.472 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.484 0.407 7.289 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.627 -1.245 6.004 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.521 -0.510 7.625 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.660 -2.173 6.339 1.00 0.00 C ATOM 41 CZ TYR A 654 2.608 -1.801 7.150 1.00 0.00 C ATOM 42 OH TYR A 654 1.642 -2.722 7.488 1.00 0.00 O ATOM 0 HA TYR A 654 5.905 3.153 5.601 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.078 0.782 5.160 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.405 1.056 6.860 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.408 1.416 7.666 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.450 -1.540 5.369 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.697 -0.221 8.260 1.00 0.00 H new ATOM 0 HE2 TYR A 654 3.727 -3.185 5.968 1.00 0.00 H new ATOM 0 HH TYR A 654 1.851 -3.584 7.070 1.00 0.00 H new ATOM 52 N SER A 655 2.724 2.599 5.472 1.00 0.00 N ATOM 53 CA SER A 655 1.540 2.653 4.621 1.00 0.00 C ATOM 54 C SER A 655 1.704 3.670 3.496 1.00 0.00 C ATOM 55 O SER A 655 1.110 3.526 2.433 1.00 0.00 O ATOM 56 CB SER A 655 0.311 2.996 5.459 1.00 0.00 C ATOM 57 OG SER A 655 0.673 3.688 6.643 1.00 0.00 O ATOM 0 H SER A 655 2.521 2.586 6.471 1.00 0.00 H new ATOM 0 HA SER A 655 1.409 1.671 4.167 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.373 3.608 4.872 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.222 2.081 5.718 1.00 0.00 H new ATOM 0 HG SER A 655 1.430 4.281 6.457 1.00 0.00 H new ATOM 63 N ALA A 656 2.515 4.694 3.727 1.00 0.00 N ATOM 64 CA ALA A 656 2.739 5.710 2.711 1.00 0.00 C ATOM 65 C ALA A 656 3.403 5.103 1.497 1.00 0.00 C ATOM 66 O ALA A 656 2.809 5.018 0.422 1.00 0.00 O ATOM 67 CB ALA A 656 3.591 6.845 3.254 1.00 0.00 C ATOM 0 H ALA A 656 3.023 4.841 4.599 1.00 0.00 H new ATOM 0 HA ALA A 656 1.769 6.115 2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.743 7.591 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.085 7.306 4.103 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.556 6.454 3.575 1.00 0.00 H new ATOM 73 N GLN A 657 4.638 4.671 1.679 1.00 0.00 N ATOM 74 CA GLN A 657 5.378 4.060 0.595 1.00 0.00 C ATOM 75 C GLN A 657 4.797 2.688 0.275 1.00 0.00 C ATOM 76 O GLN A 657 5.046 2.131 -0.793 1.00 0.00 O ATOM 77 CB GLN A 657 6.861 3.942 0.949 1.00 0.00 C ATOM 78 CG GLN A 657 7.789 4.169 -0.233 1.00 0.00 C ATOM 79 CD GLN A 657 9.239 4.322 0.184 1.00 0.00 C ATOM 80 OE1 GLN A 657 10.114 3.604 -0.298 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.499 5.261 1.086 1.00 0.00 N ATOM 0 H GLN A 657 5.145 4.732 2.562 1.00 0.00 H new ATOM 0 HA GLN A 657 5.289 4.695 -0.286 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.098 4.664 1.730 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.049 2.951 1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.700 3.332 -0.925 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.474 5.063 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.742 5.834 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.456 5.410 1.406 1.00 0.00 H new ATOM 90 N TRP A 658 4.008 2.150 1.203 1.00 0.00 N ATOM 91 CA TRP A 658 3.383 0.855 1.001 1.00 0.00 C ATOM 92 C TRP A 658 2.116 1.023 0.186 1.00 0.00 C ATOM 93 O TRP A 658 1.789 0.182 -0.649 1.00 0.00 O ATOM 94 CB TRP A 658 3.073 0.176 2.335 1.00 0.00 C ATOM 95 CG TRP A 658 4.065 -0.886 2.695 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.798 -2.101 3.257 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.484 -0.829 2.514 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.965 -2.804 3.435 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.013 -2.043 2.987 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.360 0.129 1.997 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.376 -2.321 2.957 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.713 -0.149 1.969 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.209 -1.366 2.446 1.00 0.00 C ATOM 0 H TRP A 658 3.790 2.592 2.096 1.00 0.00 H new ATOM 0 HA TRP A 658 4.079 0.216 0.458 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.052 0.928 3.123 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.077 -0.265 2.289 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.814 -2.457 3.523 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.039 -3.739 3.835 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.986 1.071 1.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.762 -3.260 3.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.398 0.585 1.572 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.272 -1.555 2.410 1.00 0.00 H new ATOM 114 N ALA A 659 1.414 2.128 0.411 1.00 0.00 N ATOM 115 CA ALA A 659 0.202 2.400 -0.336 1.00 0.00 C ATOM 116 C ALA A 659 0.569 2.776 -1.761 1.00 0.00 C ATOM 117 O ALA A 659 -0.138 2.430 -2.705 1.00 0.00 O ATOM 118 CB ALA A 659 -0.614 3.504 0.323 1.00 0.00 C ATOM 0 H ALA A 659 1.663 2.840 1.098 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.417 1.503 -0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.517 3.686 -0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.889 3.200 1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.021 4.417 0.368 1.00 0.00 H new ATOM 124 N GLU A 660 1.703 3.468 -1.911 1.00 0.00 N ATOM 125 CA GLU A 660 2.181 3.864 -3.231 1.00 0.00 C ATOM 126 C GLU A 660 2.270 2.642 -4.133 1.00 0.00 C ATOM 127 O GLU A 660 2.114 2.734 -5.351 1.00 0.00 O ATOM 128 CB GLU A 660 3.546 4.561 -3.141 1.00 0.00 C ATOM 129 CG GLU A 660 4.733 3.617 -2.991 1.00 0.00 C ATOM 130 CD GLU A 660 5.668 3.662 -4.184 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.747 4.724 -4.837 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.322 2.636 -4.465 1.00 0.00 O ATOM 0 H GLU A 660 2.300 3.762 -1.138 1.00 0.00 H new ATOM 0 HA GLU A 660 1.472 4.574 -3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.690 5.165 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.534 5.246 -2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.288 3.877 -2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.368 2.599 -2.858 1.00 0.00 H new ATOM 139 N TYR A 661 2.515 1.494 -3.510 1.00 0.00 N ATOM 140 CA TYR A 661 2.619 0.239 -4.230 1.00 0.00 C ATOM 141 C TYR A 661 1.252 -0.205 -4.711 1.00 0.00 C ATOM 142 O TYR A 661 1.020 -0.370 -5.906 1.00 0.00 O ATOM 143 CB TYR A 661 3.235 -0.827 -3.328 1.00 0.00 C ATOM 144 CG TYR A 661 4.729 -0.700 -3.226 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.487 -0.567 -4.373 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.380 -0.702 -1.999 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.852 -0.442 -4.317 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.754 -0.570 -1.926 1.00 0.00 C ATOM 149 CZ TYR A 661 7.488 -0.442 -3.090 1.00 0.00 C ATOM 150 OH TYR A 661 8.856 -0.307 -3.026 1.00 0.00 O ATOM 0 H TYR A 661 2.645 1.412 -2.502 1.00 0.00 H new ATOM 0 HA TYR A 661 3.262 0.381 -5.099 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.798 -0.753 -2.332 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.983 -1.815 -3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.995 -0.561 -5.334 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.805 -0.808 -1.091 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.426 -0.344 -5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.250 -0.567 -0.967 1.00 0.00 H new ATOM 0 HH TYR A 661 9.143 -0.326 -2.089 1.00 0.00 H new ATOM 160 N TYR A 662 0.346 -0.378 -3.764 1.00 0.00 N ATOM 161 CA TYR A 662 -1.012 -0.785 -4.073 1.00 0.00 C ATOM 162 C TYR A 662 -1.708 0.275 -4.908 1.00 0.00 C ATOM 163 O TYR A 662 -2.700 -0.003 -5.574 1.00 0.00 O ATOM 164 CB TYR A 662 -1.769 -1.053 -2.779 1.00 0.00 C ATOM 165 CG TYR A 662 -0.964 -1.894 -1.826 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.720 -3.233 -2.086 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.417 -1.335 -0.686 1.00 0.00 C ATOM 168 CE1 TYR A 662 0.046 -3.995 -1.229 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.346 -2.084 0.179 1.00 0.00 C ATOM 170 CZ TYR A 662 0.579 -3.416 -0.094 1.00 0.00 C ATOM 171 OH TYR A 662 1.344 -4.170 0.766 1.00 0.00 O ATOM 0 H TYR A 662 0.529 -0.242 -2.770 1.00 0.00 H new ATOM 0 HA TYR A 662 -0.990 -1.703 -4.660 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.022 -0.106 -2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.708 -1.558 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.136 -3.687 -2.973 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.592 -0.291 -0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.228 -5.038 -1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.761 -1.632 1.068 1.00 0.00 H new ATOM 0 HH TYR A 662 1.643 -3.611 1.514 1.00 0.00 H new ATOM 181 N ARG A 663 -1.170 1.492 -4.885 1.00 0.00 N ATOM 182 CA ARG A 663 -1.743 2.578 -5.661 1.00 0.00 C ATOM 183 C ARG A 663 -1.377 2.445 -7.135 1.00 0.00 C ATOM 184 O ARG A 663 -1.851 3.217 -7.969 1.00 0.00 O ATOM 185 CB ARG A 663 -1.275 3.935 -5.127 1.00 0.00 C ATOM 186 CG ARG A 663 -2.416 4.843 -4.697 1.00 0.00 C ATOM 187 CD ARG A 663 -2.440 5.029 -3.189 1.00 0.00 C ATOM 188 NE ARG A 663 -3.776 5.367 -2.701 1.00 0.00 N ATOM 189 CZ ARG A 663 -4.011 5.929 -1.518 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.007 6.214 -0.698 1.00 0.00 N ATOM 191 NH2 ARG A 663 -5.256 6.207 -1.153 1.00 0.00 N ATOM 0 H ARG A 663 -0.345 1.745 -4.341 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.827 2.519 -5.564 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.610 3.773 -4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.691 4.438 -5.898 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.313 5.813 -5.183 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.364 4.419 -5.028 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.098 4.114 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.741 5.818 -2.910 1.00 0.00 H new ATOM 0 HE ARG A 663 -4.574 5.160 -3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.048 6.002 -0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.195 6.645 0.207 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -6.032 5.990 -1.779 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -5.438 6.638 -0.246 1.00 0.00 H new ATOM 205 N SER A 664 -0.531 1.470 -7.455 1.00 0.00 N ATOM 206 CA SER A 664 -0.117 1.256 -8.832 1.00 0.00 C ATOM 207 C SER A 664 0.399 -0.162 -9.061 1.00 0.00 C ATOM 208 O SER A 664 1.070 -0.436 -10.056 1.00 0.00 O ATOM 209 CB SER A 664 0.934 2.283 -9.221 1.00 0.00 C ATOM 210 OG SER A 664 1.560 1.944 -10.447 1.00 0.00 O ATOM 0 H SER A 664 -0.123 0.821 -6.782 1.00 0.00 H new ATOM 0 HA SER A 664 -0.993 1.381 -9.469 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.470 3.266 -9.307 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.685 2.353 -8.434 1.00 0.00 H new ATOM 0 HG SER A 664 1.920 1.034 -10.390 1.00 0.00 H new ATOM 216 N VAL A 665 0.057 -1.069 -8.151 1.00 0.00 N ATOM 217 CA VAL A 665 0.460 -2.462 -8.276 1.00 0.00 C ATOM 218 C VAL A 665 -0.769 -3.356 -8.439 1.00 0.00 C ATOM 219 O VAL A 665 -0.648 -4.555 -8.692 1.00 0.00 O ATOM 220 CB VAL A 665 1.308 -2.936 -7.069 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.444 -3.216 -5.843 1.00 0.00 C ATOM 222 CG2 VAL A 665 2.120 -4.166 -7.445 1.00 0.00 C ATOM 0 H VAL A 665 -0.498 -0.863 -7.320 1.00 0.00 H new ATOM 0 HA VAL A 665 1.086 -2.540 -9.165 1.00 0.00 H new ATOM 0 HB VAL A 665 1.991 -2.128 -6.807 1.00 0.00 H new ATOM 0 HG11 VAL A 665 1.077 -3.546 -5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.083 -2.307 -5.554 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.280 -3.996 -6.079 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.711 -4.488 -6.588 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.446 -4.969 -7.744 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.785 -3.923 -8.274 1.00 0.00 H new ATOM 232 N GLY A 666 -1.956 -2.759 -8.297 1.00 0.00 N ATOM 233 CA GLY A 666 -3.187 -3.511 -8.439 1.00 0.00 C ATOM 234 C GLY A 666 -3.988 -3.564 -7.154 1.00 0.00 C ATOM 235 O GLY A 666 -4.455 -4.631 -6.754 1.00 0.00 O ATOM 0 H GLY A 666 -2.081 -1.769 -8.086 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.795 -3.061 -9.224 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -2.953 -4.526 -8.760 1.00 0.00 H new ATOM 239 N LYS A 667 -4.148 -2.414 -6.503 1.00 0.00 N ATOM 240 CA LYS A 667 -4.899 -2.350 -5.254 1.00 0.00 C ATOM 241 C LYS A 667 -5.048 -0.911 -4.759 1.00 0.00 C ATOM 242 O LYS A 667 -4.968 -0.654 -3.561 1.00 0.00 O ATOM 243 CB LYS A 667 -4.207 -3.197 -4.181 1.00 0.00 C ATOM 244 CG LYS A 667 -4.755 -4.612 -4.069 1.00 0.00 C ATOM 245 CD LYS A 667 -5.092 -4.970 -2.631 1.00 0.00 C ATOM 246 CE LYS A 667 -4.724 -6.411 -2.315 1.00 0.00 C ATOM 247 NZ LYS A 667 -5.344 -7.366 -3.275 1.00 0.00 N ATOM 0 H LYS A 667 -3.770 -1.520 -6.818 1.00 0.00 H new ATOM 0 HA LYS A 667 -5.896 -2.745 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.141 -3.247 -4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.310 -2.700 -3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -5.648 -4.707 -4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -4.022 -5.318 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -4.561 -4.301 -1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -6.157 -4.819 -2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.640 -6.523 -2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.046 -6.654 -1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -5.227 -8.338 -2.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -6.357 -7.153 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -4.882 -7.276 -4.202 1.00 0.00 H new ATOM 261 N ILE A 668 -5.273 0.027 -5.680 1.00 0.00 N ATOM 262 CA ILE A 668 -5.439 1.434 -5.306 1.00 0.00 C ATOM 263 C ILE A 668 -6.497 1.569 -4.228 1.00 0.00 C ATOM 264 O ILE A 668 -6.244 2.089 -3.142 1.00 0.00 O ATOM 265 CB ILE A 668 -5.851 2.302 -6.516 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.635 2.603 -7.380 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.510 3.602 -6.065 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.051 1.377 -8.038 1.00 0.00 C ATOM 0 H ILE A 668 -5.344 -0.158 -6.681 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.476 1.784 -4.935 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.579 1.742 -7.103 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.914 3.322 -8.150 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.869 3.076 -6.765 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.789 4.191 -6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.402 3.374 -5.481 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.811 4.171 -5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.188 1.663 -8.639 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.741 0.666 -7.272 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.802 0.915 -8.679 1.00 0.00 H new ATOM 280 N GLU A 669 -7.683 1.085 -4.546 1.00 0.00 N ATOM 281 CA GLU A 669 -8.803 1.126 -3.628 1.00 0.00 C ATOM 282 C GLU A 669 -8.397 0.572 -2.271 1.00 0.00 C ATOM 283 O GLU A 669 -8.799 1.091 -1.229 1.00 0.00 O ATOM 284 CB GLU A 669 -9.955 0.325 -4.224 1.00 0.00 C ATOM 285 CG GLU A 669 -11.318 0.969 -4.024 1.00 0.00 C ATOM 286 CD GLU A 669 -11.662 1.955 -5.123 1.00 0.00 C ATOM 287 OE1 GLU A 669 -10.728 2.544 -5.707 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.866 2.140 -5.399 1.00 0.00 O ATOM 0 H GLU A 669 -7.896 0.654 -5.446 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.122 2.157 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.779 0.193 -5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.964 -0.669 -3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.081 0.192 -3.986 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.336 1.481 -3.062 1.00 0.00 H new ATOM 295 N GLU A 670 -7.566 -0.461 -2.293 1.00 0.00 N ATOM 296 CA GLU A 670 -7.071 -1.058 -1.064 1.00 0.00 C ATOM 297 C GLU A 670 -5.939 -0.209 -0.514 1.00 0.00 C ATOM 298 O GLU A 670 -5.716 -0.167 0.696 1.00 0.00 O ATOM 299 CB GLU A 670 -6.596 -2.492 -1.310 1.00 0.00 C ATOM 300 CG GLU A 670 -7.623 -3.547 -0.930 1.00 0.00 C ATOM 301 CD GLU A 670 -8.564 -3.880 -2.070 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.829 -2.987 -2.903 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.038 -5.035 -2.131 1.00 0.00 O ATOM 0 H GLU A 670 -7.222 -0.901 -3.147 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.881 -1.095 -0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.343 -2.606 -2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.682 -2.666 -0.742 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.107 -4.453 -0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.202 -3.194 -0.077 1.00 0.00 H new ATOM 310 N ALA A 671 -5.238 0.499 -1.404 1.00 0.00 N ATOM 311 CA ALA A 671 -4.160 1.365 -0.975 1.00 0.00 C ATOM 312 C ALA A 671 -4.721 2.443 -0.065 1.00 0.00 C ATOM 313 O ALA A 671 -4.074 2.858 0.897 1.00 0.00 O ATOM 314 CB ALA A 671 -3.437 1.967 -2.165 1.00 0.00 C ATOM 0 H ALA A 671 -5.402 0.484 -2.411 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.426 0.779 -0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.632 2.613 -1.813 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.020 1.169 -2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.139 2.552 -2.759 1.00 0.00 H new ATOM 320 N GLU A 672 -5.955 2.863 -0.347 1.00 0.00 N ATOM 321 CA GLU A 672 -6.615 3.852 0.488 1.00 0.00 C ATOM 322 C GLU A 672 -6.751 3.292 1.899 1.00 0.00 C ATOM 323 O GLU A 672 -6.808 4.037 2.878 1.00 0.00 O ATOM 324 CB GLU A 672 -7.990 4.212 -0.082 1.00 0.00 C ATOM 325 CG GLU A 672 -7.996 4.393 -1.593 1.00 0.00 C ATOM 326 CD GLU A 672 -8.490 5.764 -2.014 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.722 5.976 -2.014 1.00 0.00 O ATOM 328 OE2 GLU A 672 -7.647 6.623 -2.344 1.00 0.00 O ATOM 0 H GLU A 672 -6.508 2.535 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 672 -6.018 4.763 0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.700 3.429 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.339 5.132 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.988 4.240 -1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.628 3.629 -2.044 1.00 0.00 H new ATOM 335 N ALA A 673 -6.770 1.961 1.987 1.00 0.00 N ATOM 336 CA ALA A 673 -6.860 1.277 3.264 1.00 0.00 C ATOM 337 C ALA A 673 -5.508 1.310 3.958 1.00 0.00 C ATOM 338 O ALA A 673 -5.423 1.472 5.175 1.00 0.00 O ATOM 339 CB ALA A 673 -7.332 -0.157 3.071 1.00 0.00 C ATOM 0 H ALA A 673 -6.724 1.338 1.180 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.591 1.789 3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.393 -0.653 4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.315 -0.156 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.626 -0.690 2.434 1.00 0.00 H new ATOM 345 N ILE A 674 -4.449 1.180 3.163 1.00 0.00 N ATOM 346 CA ILE A 674 -3.094 1.222 3.690 1.00 0.00 C ATOM 347 C ILE A 674 -2.841 2.576 4.330 1.00 0.00 C ATOM 348 O ILE A 674 -2.309 2.665 5.430 1.00 0.00 O ATOM 349 CB ILE A 674 -2.045 0.968 2.583 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.887 -0.525 2.337 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.697 1.572 2.950 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.685 -1.029 1.166 1.00 0.00 C ATOM 0 H ILE A 674 -4.506 1.045 2.154 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.996 0.431 4.434 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.401 1.449 1.672 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.833 -0.748 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.190 -1.067 3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.019 1.376 2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.805 2.648 3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.338 1.125 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.524 -2.101 1.050 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.744 -0.838 1.338 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.366 -0.514 0.260 1.00 0.00 H new ATOM 364 N GLU A 675 -3.239 3.633 3.634 1.00 0.00 N ATOM 365 CA GLU A 675 -3.063 4.984 4.142 1.00 0.00 C ATOM 366 C GLU A 675 -3.552 5.081 5.584 1.00 0.00 C ATOM 367 O GLU A 675 -3.075 5.908 6.358 1.00 0.00 O ATOM 368 CB GLU A 675 -3.798 5.986 3.251 1.00 0.00 C ATOM 369 CG GLU A 675 -2.884 7.033 2.634 1.00 0.00 C ATOM 370 CD GLU A 675 -2.301 7.978 3.667 1.00 0.00 C ATOM 371 OE1 GLU A 675 -2.920 8.140 4.739 1.00 0.00 O ATOM 372 OE2 GLU A 675 -1.226 8.556 3.402 1.00 0.00 O ATOM 0 H GLU A 675 -3.685 3.580 2.718 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.000 5.226 4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.308 5.445 2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.567 6.487 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.073 6.535 2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.442 7.608 1.895 1.00 0.00 H new ATOM 379 N LYS A 676 -4.499 4.218 5.945 1.00 0.00 N ATOM 380 CA LYS A 676 -5.029 4.202 7.303 1.00 0.00 C ATOM 381 C LYS A 676 -3.961 3.752 8.298 1.00 0.00 C ATOM 382 O LYS A 676 -3.993 4.138 9.466 1.00 0.00 O ATOM 383 CB LYS A 676 -6.253 3.284 7.384 1.00 0.00 C ATOM 384 CG LYS A 676 -7.434 3.909 8.108 1.00 0.00 C ATOM 385 CD LYS A 676 -8.383 4.594 7.139 1.00 0.00 C ATOM 386 CE LYS A 676 -9.408 5.446 7.870 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.387 4.613 8.621 1.00 0.00 N ATOM 0 H LYS A 676 -4.912 3.526 5.320 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.332 5.216 7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.560 3.011 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.972 2.362 7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.971 3.139 8.662 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.073 4.633 8.838 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -7.813 5.219 6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.895 3.843 6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.897 6.117 8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.939 6.072 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.069 5.231 9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.893 3.991 7.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -9.884 4.035 9.324 1.00 0.00 H new ATOM 401 N THR A 677 -3.006 2.948 7.831 1.00 0.00 N ATOM 402 CA THR A 677 -1.930 2.476 8.697 1.00 0.00 C ATOM 403 C THR A 677 -1.069 3.648 9.150 1.00 0.00 C ATOM 404 O THR A 677 -0.478 3.616 10.225 1.00 0.00 O ATOM 405 CB THR A 677 -1.060 1.425 7.993 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.714 0.903 6.850 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.708 0.257 8.887 1.00 0.00 C ATOM 0 H THR A 677 -2.956 2.614 6.869 1.00 0.00 H new ATOM 0 HA THR A 677 -2.386 2.005 9.568 1.00 0.00 H new ATOM 0 HB THR A 677 -0.146 1.949 7.714 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.795 1.605 6.171 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.092 -0.452 8.334 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.156 0.617 9.755 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.622 -0.237 9.217 1.00 0.00 H new ATOM 415 N LEU A 678 -1.016 4.695 8.328 1.00 0.00 N ATOM 416 CA LEU A 678 -0.240 5.883 8.663 1.00 0.00 C ATOM 417 C LEU A 678 -0.649 6.394 10.036 1.00 0.00 C ATOM 418 O LEU A 678 0.171 6.925 10.784 1.00 0.00 O ATOM 419 CB LEU A 678 -0.437 6.978 7.612 1.00 0.00 C ATOM 420 CG LEU A 678 0.528 6.919 6.428 1.00 0.00 C ATOM 421 CD1 LEU A 678 -0.023 6.018 5.334 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.796 8.316 5.890 1.00 0.00 C ATOM 0 H LEU A 678 -1.499 4.743 7.431 1.00 0.00 H new ATOM 0 HA LEU A 678 0.816 5.614 8.679 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.457 6.917 7.233 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.334 7.949 8.097 1.00 0.00 H new ATOM 0 HG LEU A 678 1.472 6.498 6.773 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.678 5.989 4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.161 5.011 5.727 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.981 6.408 4.990 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.485 8.255 5.047 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.141 8.765 5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.237 8.930 6.675 1.00 0.00 H new ATOM 434 N LYS A 679 -1.925 6.205 10.371 1.00 0.00 N ATOM 435 CA LYS A 679 -2.438 6.624 11.669 1.00 0.00 C ATOM 436 C LYS A 679 -1.688 5.911 12.797 1.00 0.00 C ATOM 437 O LYS A 679 -1.737 6.336 13.950 1.00 0.00 O ATOM 438 CB LYS A 679 -3.935 6.328 11.768 1.00 0.00 C ATOM 439 CG LYS A 679 -4.557 6.765 13.084 1.00 0.00 C ATOM 440 CD LYS A 679 -5.996 6.292 13.207 1.00 0.00 C ATOM 441 CE LYS A 679 -6.952 7.215 12.469 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.191 6.763 11.070 1.00 0.00 N ATOM 0 H LYS A 679 -2.617 5.767 9.763 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.283 7.698 11.770 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.451 6.829 10.948 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.094 5.258 11.638 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.971 6.369 13.913 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.523 7.852 13.160 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.083 5.282 12.807 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.275 6.244 14.260 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.901 7.258 13.004 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -6.546 8.226 12.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.136 7.579 10.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.470 6.063 10.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.135 6.331 11.001 1.00 0.00 H new