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 Set 1.1: A 655 SER OG : rot 80:sc= -2.77! USER MOD Set 1.2: A 677 THR OG1 : rot 91:sc= 2.03 USER MOD Set 2.1: A 661 TYR OH : rot 45:sc= 1.58 USER MOD Set 2.2: A 662 TYR OH : rot 180:sc= 0.0521 USER MOD Single : A 654 TYR OH : rot 115:sc= 0.266 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 664 SER OG : rot 4:sc= 1.03 USER MOD Single : A 667 LYS NZ :NH3+ -126:sc= 0.211 (180deg=-0.876!) 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 9.705 -1.051 2.215 1.00 0.00 N ATOM 32 CA TYR A 654 9.086 -2.349 2.468 1.00 0.00 C ATOM 33 C TYR A 654 7.578 -2.244 2.443 1.00 0.00 C ATOM 34 O TYR A 654 6.900 -3.025 1.776 1.00 0.00 O ATOM 35 CB TYR A 654 9.539 -2.901 3.816 1.00 0.00 C ATOM 36 CG TYR A 654 9.616 -1.847 4.896 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.671 -0.946 4.927 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.641 -1.751 5.884 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.757 0.020 5.910 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.721 -0.789 6.872 1.00 0.00 C ATOM 41 CZ TYR A 654 9.780 0.093 6.881 1.00 0.00 C ATOM 42 OH TYR A 654 9.864 1.053 7.863 1.00 0.00 O ATOM 0 HA TYR A 654 9.401 -3.029 1.677 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.850 -3.684 4.131 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.518 -3.366 3.700 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.438 -1.001 4.169 1.00 0.00 H new ATOM 0 HD2 TYR A 654 7.809 -2.439 5.878 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.584 0.714 5.919 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.958 -0.728 7.634 1.00 0.00 H new ATOM 0 HH TYR A 654 9.115 1.678 7.774 1.00 0.00 H new ATOM 52 N SER A 655 7.054 -1.267 3.162 1.00 0.00 N ATOM 53 CA SER A 655 5.620 -1.057 3.205 1.00 0.00 C ATOM 54 C SER A 655 5.151 -0.324 1.955 1.00 0.00 C ATOM 55 O SER A 655 4.091 0.303 1.938 1.00 0.00 O ATOM 56 CB SER A 655 5.233 -0.290 4.462 1.00 0.00 C ATOM 57 OG SER A 655 4.260 -0.999 5.208 1.00 0.00 O ATOM 0 H SER A 655 7.598 -0.610 3.721 1.00 0.00 H new ATOM 0 HA SER A 655 5.126 -2.028 3.234 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.117 -0.122 5.077 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.844 0.691 4.189 1.00 0.00 H new ATOM 0 HG SER A 655 4.698 -1.703 5.731 1.00 0.00 H new ATOM 63 N ALA A 656 5.948 -0.431 0.904 1.00 0.00 N ATOM 64 CA ALA A 656 5.637 0.180 -0.367 1.00 0.00 C ATOM 65 C ALA A 656 5.267 -0.900 -1.356 1.00 0.00 C ATOM 66 O ALA A 656 4.375 -0.726 -2.185 1.00 0.00 O ATOM 67 CB ALA A 656 6.823 0.968 -0.894 1.00 0.00 C ATOM 0 H ALA A 656 6.829 -0.946 0.914 1.00 0.00 H new ATOM 0 HA ALA A 656 4.802 0.868 -0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.564 1.418 -1.852 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.084 1.752 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.674 0.300 -1.026 1.00 0.00 H new ATOM 73 N GLN A 657 5.969 -2.025 -1.264 1.00 0.00 N ATOM 74 CA GLN A 657 5.713 -3.132 -2.160 1.00 0.00 C ATOM 75 C GLN A 657 4.338 -3.739 -1.893 1.00 0.00 C ATOM 76 O GLN A 657 3.750 -4.371 -2.770 1.00 0.00 O ATOM 77 CB GLN A 657 6.805 -4.197 -2.034 1.00 0.00 C ATOM 78 CG GLN A 657 6.635 -5.363 -2.994 1.00 0.00 C ATOM 79 CD GLN A 657 7.903 -5.676 -3.764 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.685 -6.541 -3.369 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.115 -4.970 -4.869 1.00 0.00 N ATOM 0 H GLN A 657 6.711 -2.187 -0.583 1.00 0.00 H new ATOM 0 HA GLN A 657 5.725 -2.750 -3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.775 -3.732 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.813 -4.577 -1.012 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.327 -6.247 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 657 5.834 -5.135 -3.698 1.00 0.00 H new ATOM 0 HE21 GLN A 657 7.440 -4.263 -5.160 1.00 0.00 H new ATOM 0 HE22 GLN A 657 8.953 -5.135 -5.427 1.00 0.00 H new ATOM 90 N TRP A 658 3.812 -3.521 -0.687 1.00 0.00 N ATOM 91 CA TRP A 658 2.491 -4.027 -0.340 1.00 0.00 C ATOM 92 C TRP A 658 1.455 -2.962 -0.635 1.00 0.00 C ATOM 93 O TRP A 658 0.332 -3.254 -1.038 1.00 0.00 O ATOM 94 CB TRP A 658 2.401 -4.428 1.136 1.00 0.00 C ATOM 95 CG TRP A 658 2.970 -5.779 1.422 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.308 -6.887 1.868 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.332 -6.151 1.281 1.00 0.00 C ATOM 98 NE1 TRP A 658 3.193 -7.932 2.012 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.445 -7.501 1.655 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.462 -5.462 0.869 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.662 -8.176 1.629 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.674 -6.128 0.842 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.765 -7.475 1.220 1.00 0.00 C ATOM 0 H TRP A 658 4.278 -3.002 0.057 1.00 0.00 H new ATOM 0 HA TRP A 658 2.305 -4.918 -0.939 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.926 -3.687 1.738 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.356 -4.409 1.446 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.249 -6.936 2.076 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.956 -8.871 2.331 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.397 -4.425 0.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.734 -9.213 1.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.563 -5.603 0.525 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.724 -7.970 1.188 1.00 0.00 H new ATOM 114 N ALA A 659 1.852 -1.716 -0.440 1.00 0.00 N ATOM 115 CA ALA A 659 0.974 -0.598 -0.695 1.00 0.00 C ATOM 116 C ALA A 659 0.934 -0.273 -2.184 1.00 0.00 C ATOM 117 O ALA A 659 0.150 0.569 -2.620 1.00 0.00 O ATOM 118 CB ALA A 659 1.415 0.614 0.115 1.00 0.00 C ATOM 0 H ALA A 659 2.780 -1.458 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.035 -0.870 -0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 659 0.745 1.450 -0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.384 0.372 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.432 0.889 -0.165 1.00 0.00 H new ATOM 124 N GLU A 660 1.780 -0.947 -2.970 1.00 0.00 N ATOM 125 CA GLU A 660 1.815 -0.711 -4.404 1.00 0.00 C ATOM 126 C GLU A 660 0.927 -1.695 -5.148 1.00 0.00 C ATOM 127 O GLU A 660 0.231 -1.321 -6.093 1.00 0.00 O ATOM 128 CB GLU A 660 3.251 -0.770 -4.936 1.00 0.00 C ATOM 129 CG GLU A 660 3.826 -2.175 -5.007 1.00 0.00 C ATOM 130 CD GLU A 660 3.552 -2.851 -6.335 1.00 0.00 C ATOM 131 OE1 GLU A 660 4.142 -2.426 -7.351 1.00 0.00 O ATOM 132 OE2 GLU A 660 2.745 -3.804 -6.362 1.00 0.00 O ATOM 0 H GLU A 660 2.439 -1.650 -2.636 1.00 0.00 H new ATOM 0 HA GLU A 660 1.426 0.292 -4.581 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.277 -0.327 -5.931 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.889 -0.159 -4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.902 -2.132 -4.841 1.00 0.00 H new ATOM 0 HG3 GLU A 660 3.403 -2.777 -4.203 1.00 0.00 H new ATOM 139 N TYR A 661 0.935 -2.946 -4.716 1.00 0.00 N ATOM 140 CA TYR A 661 0.104 -3.955 -5.351 1.00 0.00 C ATOM 141 C TYR A 661 -1.342 -3.810 -4.888 1.00 0.00 C ATOM 142 O TYR A 661 -2.267 -4.277 -5.554 1.00 0.00 O ATOM 143 CB TYR A 661 0.645 -5.360 -5.070 1.00 0.00 C ATOM 144 CG TYR A 661 0.202 -5.944 -3.749 1.00 0.00 C ATOM 145 CD1 TYR A 661 0.631 -5.400 -2.546 1.00 0.00 C ATOM 146 CD2 TYR A 661 -0.646 -7.044 -3.712 1.00 0.00 C ATOM 147 CE1 TYR A 661 0.221 -5.941 -1.338 1.00 0.00 C ATOM 148 CE2 TYR A 661 -1.057 -7.587 -2.510 1.00 0.00 C ATOM 149 CZ TYR A 661 -0.621 -7.033 -1.328 1.00 0.00 C ATOM 150 OH TYR A 661 -1.028 -7.572 -0.128 1.00 0.00 O ATOM 0 H TYR A 661 1.501 -3.284 -3.937 1.00 0.00 H new ATOM 0 HA TYR A 661 0.131 -3.805 -6.430 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.328 -6.026 -5.873 1.00 0.00 H new ATOM 0 HB3 TYR A 661 1.734 -5.329 -5.093 1.00 0.00 H new ATOM 0 HD1 TYR A 661 1.292 -4.546 -2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.989 -7.482 -4.638 1.00 0.00 H new ATOM 0 HE1 TYR A 661 0.560 -5.509 -0.408 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -1.717 -8.442 -2.498 1.00 0.00 H new ATOM 0 HH TYR A 661 -1.299 -6.852 0.479 1.00 0.00 H new ATOM 160 N TYR A 662 -1.536 -3.128 -3.758 1.00 0.00 N ATOM 161 CA TYR A 662 -2.874 -2.893 -3.240 1.00 0.00 C ATOM 162 C TYR A 662 -3.617 -1.944 -4.168 1.00 0.00 C ATOM 163 O TYR A 662 -4.828 -2.049 -4.347 1.00 0.00 O ATOM 164 CB TYR A 662 -2.814 -2.284 -1.839 1.00 0.00 C ATOM 165 CG TYR A 662 -2.554 -3.275 -0.727 1.00 0.00 C ATOM 166 CD1 TYR A 662 -2.988 -4.593 -0.809 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.874 -2.881 0.417 1.00 0.00 C ATOM 168 CE1 TYR A 662 -2.751 -5.486 0.218 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.630 -3.767 1.444 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.071 -5.069 1.342 1.00 0.00 C ATOM 171 OH TYR A 662 -1.833 -5.956 2.367 1.00 0.00 O ATOM 0 H TYR A 662 -0.786 -2.733 -3.191 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.397 -3.848 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.031 -1.526 -1.821 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.756 -1.774 -1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -3.519 -4.924 -1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.530 -1.861 0.504 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.097 -6.506 0.141 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.096 -3.443 2.325 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.342 -5.503 3.084 1.00 0.00 H new ATOM 181 N ARG A 663 -2.870 -1.013 -4.758 1.00 0.00 N ATOM 182 CA ARG A 663 -3.443 -0.035 -5.671 1.00 0.00 C ATOM 183 C ARG A 663 -4.075 -0.704 -6.890 1.00 0.00 C ATOM 184 O ARG A 663 -4.813 -0.065 -7.640 1.00 0.00 O ATOM 185 CB ARG A 663 -2.367 0.954 -6.125 1.00 0.00 C ATOM 186 CG ARG A 663 -2.390 2.268 -5.365 1.00 0.00 C ATOM 187 CD ARG A 663 -1.323 2.308 -4.282 1.00 0.00 C ATOM 188 NE ARG A 663 -0.666 3.610 -4.207 1.00 0.00 N ATOM 189 CZ ARG A 663 0.327 3.988 -5.008 1.00 0.00 C ATOM 190 NH1 ARG A 663 0.780 3.169 -5.950 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.870 5.189 -4.869 1.00 0.00 N ATOM 0 H ARG A 663 -1.864 -0.918 -4.617 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.228 0.498 -5.134 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.387 0.492 -6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.497 1.156 -7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.235 3.093 -6.060 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.372 2.411 -4.914 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.776 2.075 -3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.578 1.537 -4.479 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.988 4.269 -3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 663 0.366 2.243 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 663 1.541 3.465 -6.560 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.527 5.824 -4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.631 5.479 -5.483 1.00 0.00 H new ATOM 205 N SER A 664 -3.774 -1.984 -7.100 1.00 0.00 N ATOM 206 CA SER A 664 -4.315 -2.704 -8.247 1.00 0.00 C ATOM 207 C SER A 664 -5.366 -3.727 -7.838 1.00 0.00 C ATOM 208 O SER A 664 -6.240 -4.078 -8.631 1.00 0.00 O ATOM 209 CB SER A 664 -3.191 -3.389 -9.024 1.00 0.00 C ATOM 210 OG SER A 664 -2.410 -4.211 -8.173 1.00 0.00 O ATOM 0 H SER A 664 -3.165 -2.538 -6.497 1.00 0.00 H new ATOM 0 HA SER A 664 -4.803 -1.970 -8.888 1.00 0.00 H new ATOM 0 HB2 SER A 664 -3.615 -3.991 -9.828 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.556 -2.636 -9.491 1.00 0.00 H new ATOM 0 HG SER A 664 -2.802 -4.218 -7.275 1.00 0.00 H new ATOM 216 N VAL A 665 -5.290 -4.201 -6.602 1.00 0.00 N ATOM 217 CA VAL A 665 -6.252 -5.176 -6.109 1.00 0.00 C ATOM 218 C VAL A 665 -7.371 -4.478 -5.345 1.00 0.00 C ATOM 219 O VAL A 665 -7.890 -5.003 -4.360 1.00 0.00 O ATOM 220 CB VAL A 665 -5.580 -6.227 -5.201 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.993 -5.572 -3.958 1.00 0.00 C ATOM 222 CG2 VAL A 665 -6.567 -7.321 -4.825 1.00 0.00 C ATOM 0 H VAL A 665 -4.577 -3.928 -5.926 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.669 -5.691 -6.975 1.00 0.00 H new ATOM 0 HB VAL A 665 -4.762 -6.685 -5.757 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.525 -6.332 -3.333 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.247 -4.835 -4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -5.787 -5.080 -3.397 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -6.073 -8.052 -4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -7.411 -6.882 -4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -6.926 -7.814 -5.729 1.00 0.00 H new ATOM 232 N GLY A 666 -7.729 -3.283 -5.807 1.00 0.00 N ATOM 233 CA GLY A 666 -8.773 -2.517 -5.155 1.00 0.00 C ATOM 234 C GLY A 666 -8.461 -2.264 -3.701 1.00 0.00 C ATOM 235 O GLY A 666 -9.363 -2.154 -2.872 1.00 0.00 O ATOM 0 H GLY A 666 -7.313 -2.832 -6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.900 -1.565 -5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.720 -3.052 -5.235 1.00 0.00 H new ATOM 239 N LYS A 667 -7.172 -2.167 -3.392 1.00 0.00 N ATOM 240 CA LYS A 667 -6.743 -1.922 -2.024 1.00 0.00 C ATOM 241 C LYS A 667 -5.954 -0.626 -1.916 1.00 0.00 C ATOM 242 O LYS A 667 -5.268 -0.381 -0.925 1.00 0.00 O ATOM 243 CB LYS A 667 -5.917 -3.096 -1.496 1.00 0.00 C ATOM 244 CG LYS A 667 -6.732 -4.362 -1.285 1.00 0.00 C ATOM 245 CD LYS A 667 -6.298 -5.106 -0.032 1.00 0.00 C ATOM 246 CE LYS A 667 -6.492 -6.606 -0.179 1.00 0.00 C ATOM 247 NZ LYS A 667 -5.338 -7.373 0.367 1.00 0.00 N ATOM 0 H LYS A 667 -6.412 -2.254 -4.067 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.638 -1.824 -1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.109 -3.306 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.454 -2.809 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.789 -4.106 -1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.623 -5.014 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -5.249 -4.892 0.174 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -6.871 -4.746 0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -7.404 -6.906 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -6.626 -6.853 -1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -4.976 -8.021 -0.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.585 -6.713 0.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -5.646 -7.921 1.196 1.00 0.00 H new ATOM 261 N ILE A 668 -6.076 0.208 -2.937 1.00 0.00 N ATOM 262 CA ILE A 668 -5.392 1.497 -2.965 1.00 0.00 C ATOM 263 C ILE A 668 -5.625 2.262 -1.669 1.00 0.00 C ATOM 264 O ILE A 668 -4.711 2.881 -1.126 1.00 0.00 O ATOM 265 CB ILE A 668 -5.868 2.362 -4.156 1.00 0.00 C ATOM 266 CG1 ILE A 668 -5.304 3.784 -4.056 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.389 2.398 -4.212 1.00 0.00 C ATOM 268 CD1 ILE A 668 -5.544 4.617 -5.297 1.00 0.00 C ATOM 0 H ILE A 668 -6.644 0.016 -3.762 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.327 1.293 -3.080 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.495 1.910 -5.075 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.754 4.285 -3.199 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -4.232 3.729 -3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -7.708 3.011 -5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.773 1.385 -4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -7.777 2.824 -3.287 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -5.119 5.611 -5.156 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -5.071 4.138 -6.154 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -6.616 4.703 -5.476 1.00 0.00 H new ATOM 280 N GLU A 669 -6.856 2.212 -1.180 1.00 0.00 N ATOM 281 CA GLU A 669 -7.208 2.900 0.056 1.00 0.00 C ATOM 282 C GLU A 669 -6.471 2.285 1.237 1.00 0.00 C ATOM 283 O GLU A 669 -5.725 2.968 1.938 1.00 0.00 O ATOM 284 CB GLU A 669 -8.719 2.847 0.288 1.00 0.00 C ATOM 285 CG GLU A 669 -9.206 3.815 1.353 1.00 0.00 C ATOM 286 CD GLU A 669 -9.616 3.116 2.633 1.00 0.00 C ATOM 287 OE1 GLU A 669 -10.077 1.957 2.557 1.00 0.00 O ATOM 288 OE2 GLU A 669 -9.479 3.727 3.715 1.00 0.00 O ATOM 0 H GLU A 669 -7.625 1.705 -1.617 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.908 3.944 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.230 3.065 -0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -8.999 1.833 0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -8.417 4.534 1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -10.053 4.380 0.965 1.00 0.00 H new ATOM 295 N GLU A 670 -6.671 0.988 1.445 1.00 0.00 N ATOM 296 CA GLU A 670 -6.006 0.287 2.533 1.00 0.00 C ATOM 297 C GLU A 670 -4.493 0.351 2.360 1.00 0.00 C ATOM 298 O GLU A 670 -3.742 0.211 3.326 1.00 0.00 O ATOM 299 CB GLU A 670 -6.468 -1.169 2.594 1.00 0.00 C ATOM 300 CG GLU A 670 -6.183 -1.842 3.927 1.00 0.00 C ATOM 301 CD GLU A 670 -7.448 -2.221 4.673 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.297 -1.331 4.893 1.00 0.00 O ATOM 303 OE2 GLU A 670 -7.589 -3.406 5.038 1.00 0.00 O ATOM 0 H GLU A 670 -7.285 0.405 0.877 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.272 0.776 3.470 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.539 -1.210 2.397 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.976 -1.731 1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -5.584 -2.737 3.757 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -5.587 -1.173 4.547 1.00 0.00 H new ATOM 310 N ALA A 671 -4.051 0.573 1.124 1.00 0.00 N ATOM 311 CA ALA A 671 -2.629 0.665 0.833 1.00 0.00 C ATOM 312 C ALA A 671 -2.026 1.892 1.497 1.00 0.00 C ATOM 313 O ALA A 671 -0.915 1.838 2.024 1.00 0.00 O ATOM 314 CB ALA A 671 -2.400 0.710 -0.670 1.00 0.00 C ATOM 0 H ALA A 671 -4.658 0.692 0.313 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.136 -0.220 1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.331 0.779 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.799 -0.196 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -2.906 1.580 -1.089 1.00 0.00 H new ATOM 320 N GLU A 672 -2.763 3.002 1.478 1.00 0.00 N ATOM 321 CA GLU A 672 -2.287 4.238 2.090 1.00 0.00 C ATOM 322 C GLU A 672 -1.831 3.984 3.521 1.00 0.00 C ATOM 323 O GLU A 672 -0.877 4.597 4.000 1.00 0.00 O ATOM 324 CB GLU A 672 -3.383 5.305 2.069 1.00 0.00 C ATOM 325 CG GLU A 672 -3.718 5.807 0.674 1.00 0.00 C ATOM 326 CD GLU A 672 -3.000 7.098 0.331 1.00 0.00 C ATOM 327 OE1 GLU A 672 -1.754 7.123 0.413 1.00 0.00 O ATOM 328 OE2 GLU A 672 -3.682 8.083 -0.018 1.00 0.00 O ATOM 0 H GLU A 672 -3.686 3.069 1.048 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.437 4.600 1.511 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.285 4.896 2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.069 6.149 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.453 5.043 -0.057 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.794 5.962 0.596 1.00 0.00 H new ATOM 335 N ALA A 673 -2.511 3.062 4.192 1.00 0.00 N ATOM 336 CA ALA A 673 -2.166 2.709 5.561 1.00 0.00 C ATOM 337 C ALA A 673 -0.799 2.071 5.615 1.00 0.00 C ATOM 338 O ALA A 673 0.151 2.636 6.158 1.00 0.00 O ATOM 339 CB ALA A 673 -3.184 1.739 6.129 1.00 0.00 C ATOM 0 H ALA A 673 -3.304 2.546 3.810 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.163 3.624 6.153 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.912 1.485 7.153 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.171 2.201 6.120 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.201 0.833 5.523 1.00 0.00 H new ATOM 345 N ILE A 674 -0.711 0.885 5.037 1.00 0.00 N ATOM 346 CA ILE A 674 0.539 0.157 5.007 1.00 0.00 C ATOM 347 C ILE A 674 1.614 1.025 4.363 1.00 0.00 C ATOM 348 O ILE A 674 2.798 0.870 4.637 1.00 0.00 O ATOM 349 CB ILE A 674 0.399 -1.213 4.274 1.00 0.00 C ATOM 350 CG1 ILE A 674 0.981 -1.174 2.862 1.00 0.00 C ATOM 351 CG2 ILE A 674 -1.053 -1.656 4.219 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.430 -1.581 2.827 1.00 0.00 C ATOM 0 H ILE A 674 -1.491 0.409 4.584 1.00 0.00 H new ATOM 0 HA ILE A 674 0.831 -0.072 6.032 1.00 0.00 H new ATOM 0 HB ILE A 674 0.972 -1.936 4.854 1.00 0.00 H new ATOM 0 HG12 ILE A 674 0.405 -1.836 2.216 1.00 0.00 H new ATOM 0 HG13 ILE A 674 0.879 -0.167 2.458 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -1.122 -2.614 3.703 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.440 -1.761 5.233 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -1.641 -0.911 3.682 1.00 0.00 H new ATOM 0 HD11 ILE A 674 2.796 -1.536 1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 674 3.013 -0.903 3.450 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.531 -2.599 3.204 1.00 0.00 H new ATOM 364 N GLU A 675 1.179 1.961 3.520 1.00 0.00 N ATOM 365 CA GLU A 675 2.097 2.868 2.854 1.00 0.00 C ATOM 366 C GLU A 675 2.880 3.687 3.876 1.00 0.00 C ATOM 367 O GLU A 675 4.063 3.972 3.681 1.00 0.00 O ATOM 368 CB GLU A 675 1.332 3.807 1.917 1.00 0.00 C ATOM 369 CG GLU A 675 1.606 3.558 0.444 1.00 0.00 C ATOM 370 CD GLU A 675 1.792 4.841 -0.340 1.00 0.00 C ATOM 371 OE1 GLU A 675 2.930 5.352 -0.382 1.00 0.00 O ATOM 372 OE2 GLU A 675 0.797 5.336 -0.912 1.00 0.00 O ATOM 0 H GLU A 675 0.197 2.106 3.286 1.00 0.00 H new ATOM 0 HA GLU A 675 2.798 2.273 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.263 3.698 2.102 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.594 4.838 2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.500 2.943 0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.779 2.991 0.015 1.00 0.00 H new ATOM 379 N LYS A 676 2.212 4.075 4.961 1.00 0.00 N ATOM 380 CA LYS A 676 2.853 4.875 6.000 1.00 0.00 C ATOM 381 C LYS A 676 4.016 4.135 6.650 1.00 0.00 C ATOM 382 O LYS A 676 4.884 4.756 7.265 1.00 0.00 O ATOM 383 CB LYS A 676 1.834 5.286 7.064 1.00 0.00 C ATOM 384 CG LYS A 676 2.034 6.701 7.585 1.00 0.00 C ATOM 385 CD LYS A 676 2.012 7.719 6.455 1.00 0.00 C ATOM 386 CE LYS A 676 1.224 8.961 6.838 1.00 0.00 C ATOM 387 NZ LYS A 676 -0.132 8.971 6.220 1.00 0.00 N ATOM 0 H LYS A 676 1.234 3.850 5.142 1.00 0.00 H new ATOM 0 HA LYS A 676 3.253 5.769 5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.831 5.200 6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.892 4.589 7.900 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.251 6.939 8.306 1.00 0.00 H new ATOM 0 HG3 LYS A 676 2.985 6.764 8.115 1.00 0.00 H new ATOM 0 HD2 LYS A 676 3.033 8.000 6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 676 1.572 7.268 5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.129 9.011 7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.772 9.850 6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -0.637 9.834 6.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -0.042 8.949 5.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -0.665 8.137 6.538 1.00 0.00 H new ATOM 401 N THR A 677 4.051 2.814 6.506 1.00 0.00 N ATOM 402 CA THR A 677 5.140 2.032 7.081 1.00 0.00 C ATOM 403 C THR A 677 6.324 1.990 6.119 1.00 0.00 C ATOM 404 O THR A 677 7.429 1.599 6.494 1.00 0.00 O ATOM 405 CB THR A 677 4.680 0.609 7.418 1.00 0.00 C ATOM 406 OG1 THR A 677 3.348 0.395 6.985 1.00 0.00 O ATOM 407 CG2 THR A 677 4.732 0.302 8.899 1.00 0.00 C ATOM 0 H THR A 677 3.350 2.269 6.004 1.00 0.00 H new ATOM 0 HA THR A 677 5.452 2.515 8.007 1.00 0.00 H new ATOM 0 HB THR A 677 5.375 -0.050 6.898 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.354 0.037 6.073 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.394 -0.720 9.071 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.756 0.411 9.257 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.084 0.994 9.437 1.00 0.00 H new ATOM 415 N LEU A 678 6.080 2.394 4.875 1.00 0.00 N ATOM 416 CA LEU A 678 7.116 2.402 3.855 1.00 0.00 C ATOM 417 C LEU A 678 8.023 3.620 4.011 1.00 0.00 C ATOM 418 O LEU A 678 9.165 3.611 3.552 1.00 0.00 O ATOM 419 CB LEU A 678 6.480 2.364 2.459 1.00 0.00 C ATOM 420 CG LEU A 678 6.438 3.695 1.702 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.718 3.895 0.906 1.00 0.00 C ATOM 422 CD2 LEU A 678 5.224 3.741 0.785 1.00 0.00 C ATOM 0 H LEU A 678 5.169 2.721 4.552 1.00 0.00 H new ATOM 0 HA LEU A 678 7.734 1.512 3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 678 7.026 1.641 1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.460 1.992 2.557 1.00 0.00 H new ATOM 0 HG LEU A 678 6.356 4.506 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.671 4.845 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.571 3.900 1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.831 3.083 0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 678 5.206 4.692 0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.280 2.924 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 678 4.315 3.640 1.379 1.00 0.00 H new ATOM 434 N LYS A 679 7.512 4.666 4.661 1.00 0.00 N ATOM 435 CA LYS A 679 8.292 5.880 4.874 1.00 0.00 C ATOM 436 C LYS A 679 9.458 5.610 5.824 1.00 0.00 C ATOM 437 O LYS A 679 9.493 6.121 6.943 1.00 0.00 O ATOM 438 CB LYS A 679 7.404 6.993 5.435 1.00 0.00 C ATOM 439 CG LYS A 679 6.727 7.830 4.363 1.00 0.00 C ATOM 440 CD LYS A 679 7.730 8.689 3.610 1.00 0.00 C ATOM 441 CE LYS A 679 7.074 9.432 2.457 1.00 0.00 C ATOM 442 NZ LYS A 679 6.927 8.569 1.253 1.00 0.00 N ATOM 0 H LYS A 679 6.568 4.695 5.046 1.00 0.00 H new ATOM 0 HA LYS A 679 8.694 6.201 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.640 6.550 6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 679 8.008 7.645 6.066 1.00 0.00 H new ATOM 0 HG2 LYS A 679 6.209 7.175 3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 679 5.972 8.468 4.821 1.00 0.00 H new ATOM 0 HD2 LYS A 679 8.183 9.406 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 679 8.534 8.060 3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 679 6.093 9.792 2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 679 7.670 10.309 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 6.476 9.112 0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 7.865 8.246 0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 6.337 7.745 1.487 1.00 0.00 H new