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 120:sc= 0.732 USER MOD Single : A 655 SER OG : rot -53:sc= -6.51! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot -52:sc= 0.104 USER MOD Single : A 667 LYS NZ :NH3+ -158:sc= 0.011 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 58:sc= -0.498 USER MOD Single : A 679 LYS NZ :NH3+ -126:sc= -0.698 (180deg=-2.14!) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.902 -0.937 2.028 1.00 0.00 N ATOM 32 CA TYR A 654 9.274 -2.246 2.177 1.00 0.00 C ATOM 33 C TYR A 654 7.763 -2.144 2.131 1.00 0.00 C ATOM 34 O TYR A 654 7.094 -2.945 1.478 1.00 0.00 O ATOM 35 CB TYR A 654 9.695 -2.884 3.496 1.00 0.00 C ATOM 36 CG TYR A 654 9.672 -1.915 4.657 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.716 -1.023 4.848 1.00 0.00 C ATOM 38 CD2 TYR A 654 8.615 -1.894 5.561 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.712 -0.138 5.909 1.00 0.00 C ATOM 40 CE2 TYR A 654 8.605 -1.012 6.624 1.00 0.00 C ATOM 41 CZ TYR A 654 9.656 -0.137 6.795 1.00 0.00 C ATOM 42 OH TYR A 654 9.650 0.742 7.853 1.00 0.00 O ATOM 0 HA TYR A 654 9.605 -2.866 1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.032 -3.721 3.716 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.700 -3.292 3.391 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.546 -1.020 4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 654 7.789 -2.578 5.430 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.533 0.550 6.044 1.00 0.00 H new ATOM 0 HE2 TYR A 654 7.777 -1.008 7.318 1.00 0.00 H new ATOM 0 HH TYR A 654 8.868 1.329 7.786 1.00 0.00 H new ATOM 52 N SER A 655 7.232 -1.154 2.825 1.00 0.00 N ATOM 53 CA SER A 655 5.796 -0.946 2.860 1.00 0.00 C ATOM 54 C SER A 655 5.332 -0.182 1.631 1.00 0.00 C ATOM 55 O SER A 655 4.261 0.423 1.622 1.00 0.00 O ATOM 56 CB SER A 655 5.403 -0.211 4.133 1.00 0.00 C ATOM 57 OG SER A 655 6.422 -0.332 5.108 1.00 0.00 O ATOM 0 H SER A 655 7.772 -0.483 3.371 1.00 0.00 H new ATOM 0 HA SER A 655 5.304 -1.919 2.856 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.225 0.842 3.912 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.469 -0.617 4.522 1.00 0.00 H new ATOM 0 HG SER A 655 6.638 -1.279 5.240 1.00 0.00 H new ATOM 63 N ALA A 656 6.143 -0.246 0.586 1.00 0.00 N ATOM 64 CA ALA A 656 5.832 0.398 -0.671 1.00 0.00 C ATOM 65 C ALA A 656 5.538 -0.661 -1.703 1.00 0.00 C ATOM 66 O ALA A 656 4.570 -0.564 -2.455 1.00 0.00 O ATOM 67 CB ALA A 656 6.983 1.266 -1.142 1.00 0.00 C ATOM 0 H ALA A 656 7.032 -0.746 0.590 1.00 0.00 H new ATOM 0 HA ALA A 656 4.963 1.040 -0.530 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.720 1.737 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.186 2.036 -0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.872 0.650 -1.278 1.00 0.00 H new ATOM 73 N GLN A 657 6.375 -1.695 -1.720 1.00 0.00 N ATOM 74 CA GLN A 657 6.174 -2.782 -2.654 1.00 0.00 C ATOM 75 C GLN A 657 4.844 -3.447 -2.337 1.00 0.00 C ATOM 76 O GLN A 657 4.092 -3.833 -3.231 1.00 0.00 O ATOM 77 CB GLN A 657 7.323 -3.795 -2.575 1.00 0.00 C ATOM 78 CG GLN A 657 6.941 -5.199 -3.027 1.00 0.00 C ATOM 79 CD GLN A 657 8.060 -5.895 -3.775 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.365 -5.554 -4.918 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.679 -6.879 -3.133 1.00 0.00 N ATOM 0 H GLN A 657 7.183 -1.797 -1.106 1.00 0.00 H new ATOM 0 HA GLN A 657 6.159 -2.392 -3.672 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.151 -3.439 -3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.684 -3.840 -1.548 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.665 -5.794 -2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.061 -5.144 -3.667 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.394 -7.129 -2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.440 -7.385 -3.587 1.00 0.00 H new ATOM 90 N TRP A 658 4.562 -3.546 -1.046 1.00 0.00 N ATOM 91 CA TRP A 658 3.321 -4.126 -0.571 1.00 0.00 C ATOM 92 C TRP A 658 2.182 -3.141 -0.800 1.00 0.00 C ATOM 93 O TRP A 658 1.047 -3.527 -1.076 1.00 0.00 O ATOM 94 CB TRP A 658 3.444 -4.475 0.919 1.00 0.00 C ATOM 95 CG TRP A 658 3.061 -5.888 1.231 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.606 -6.704 2.181 1.00 0.00 C ATOM 97 CD2 TRP A 658 2.044 -6.646 0.584 1.00 0.00 C ATOM 98 NE1 TRP A 658 2.982 -7.930 2.158 1.00 0.00 N ATOM 99 CE2 TRP A 658 2.017 -7.916 1.184 1.00 0.00 C ATOM 100 CE3 TRP A 658 1.154 -6.365 -0.446 1.00 0.00 C ATOM 101 CZ2 TRP A 658 1.126 -8.909 0.782 1.00 0.00 C ATOM 102 CZ3 TRP A 658 0.268 -7.347 -0.849 1.00 0.00 C ATOM 103 CH2 TRP A 658 0.260 -8.606 -0.236 1.00 0.00 C ATOM 0 H TRP A 658 5.185 -3.227 -0.304 1.00 0.00 H new ATOM 0 HA TRP A 658 3.110 -5.043 -1.122 1.00 0.00 H new ATOM 0 HB2 TRP A 658 4.471 -4.305 1.241 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.813 -3.799 1.496 1.00 0.00 H new ATOM 0 HD1 TRP A 658 4.407 -6.428 2.850 1.00 0.00 H new ATOM 0 HE1 TRP A 658 3.201 -8.719 2.766 1.00 0.00 H new ATOM 0 HE3 TRP A 658 1.155 -5.396 -0.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 1.118 -9.880 1.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 -0.428 -7.140 -1.648 1.00 0.00 H new ATOM 0 HH2 TRP A 658 -0.443 -9.354 -0.572 1.00 0.00 H new ATOM 114 N ALA A 659 2.498 -1.856 -0.700 1.00 0.00 N ATOM 115 CA ALA A 659 1.505 -0.815 -0.910 1.00 0.00 C ATOM 116 C ALA A 659 1.184 -0.665 -2.395 1.00 0.00 C ATOM 117 O ALA A 659 0.247 0.042 -2.763 1.00 0.00 O ATOM 118 CB ALA A 659 1.990 0.508 -0.328 1.00 0.00 C ATOM 0 H ALA A 659 3.432 -1.512 -0.475 1.00 0.00 H new ATOM 0 HA ALA A 659 0.590 -1.104 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.235 1.277 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 659 2.163 0.393 0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.920 0.801 -0.816 1.00 0.00 H new ATOM 124 N GLU A 660 1.962 -1.337 -3.247 1.00 0.00 N ATOM 125 CA GLU A 660 1.747 -1.274 -4.688 1.00 0.00 C ATOM 126 C GLU A 660 0.645 -2.236 -5.119 1.00 0.00 C ATOM 127 O GLU A 660 -0.150 -1.925 -6.005 1.00 0.00 O ATOM 128 CB GLU A 660 3.043 -1.592 -5.436 1.00 0.00 C ATOM 129 CG GLU A 660 3.849 -0.357 -5.806 1.00 0.00 C ATOM 130 CD GLU A 660 3.184 0.470 -6.889 1.00 0.00 C ATOM 131 OE1 GLU A 660 1.944 0.391 -7.018 1.00 0.00 O ATOM 132 OE2 GLU A 660 3.902 1.195 -7.608 1.00 0.00 O ATOM 0 H GLU A 660 2.743 -1.928 -2.962 1.00 0.00 H new ATOM 0 HA GLU A 660 1.434 -0.260 -4.937 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.658 -2.246 -4.818 1.00 0.00 H new ATOM 0 HB3 GLU A 660 2.803 -2.145 -6.344 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.990 0.260 -4.918 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.840 -0.662 -6.143 1.00 0.00 H new ATOM 139 N TYR A 661 0.599 -3.404 -4.486 1.00 0.00 N ATOM 140 CA TYR A 661 -0.415 -4.404 -4.811 1.00 0.00 C ATOM 141 C TYR A 661 -1.803 -3.890 -4.474 1.00 0.00 C ATOM 142 O TYR A 661 -2.755 -4.099 -5.225 1.00 0.00 O ATOM 143 CB TYR A 661 -0.152 -5.705 -4.051 1.00 0.00 C ATOM 144 CG TYR A 661 0.993 -6.513 -4.607 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.303 -6.073 -4.477 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.766 -7.718 -5.257 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.355 -6.812 -4.979 1.00 0.00 C ATOM 148 CE2 TYR A 661 1.812 -8.463 -5.764 1.00 0.00 C ATOM 149 CZ TYR A 661 3.106 -8.007 -5.623 1.00 0.00 C ATOM 150 OH TYR A 661 4.151 -8.746 -6.125 1.00 0.00 O ATOM 0 H TYR A 661 1.247 -3.681 -3.749 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.360 -4.600 -5.882 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.055 -5.470 -3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -1.056 -6.314 -4.068 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.502 -5.138 -3.975 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.246 -8.079 -5.368 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.369 -6.457 -4.868 1.00 0.00 H new ATOM 0 HE2 TYR A 661 1.618 -9.398 -6.268 1.00 0.00 H new ATOM 0 HH TYR A 661 3.803 -9.560 -6.547 1.00 0.00 H new ATOM 160 N TYR A 662 -1.912 -3.212 -3.339 1.00 0.00 N ATOM 161 CA TYR A 662 -3.186 -2.666 -2.904 1.00 0.00 C ATOM 162 C TYR A 662 -3.762 -1.731 -3.959 1.00 0.00 C ATOM 163 O TYR A 662 -4.977 -1.586 -4.079 1.00 0.00 O ATOM 164 CB TYR A 662 -3.007 -1.922 -1.587 1.00 0.00 C ATOM 165 CG TYR A 662 -2.800 -2.835 -0.402 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.571 -3.978 -0.234 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.831 -2.551 0.546 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.379 -4.813 0.849 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.633 -3.379 1.631 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.409 -4.509 1.780 1.00 0.00 C ATOM 171 OH TYR A 662 -2.214 -5.336 2.862 1.00 0.00 O ATOM 0 H TYR A 662 -1.134 -3.028 -2.706 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.885 -3.490 -2.759 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.153 -1.250 -1.672 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.884 -1.301 -1.408 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.332 -4.217 -0.962 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.221 -1.667 0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.985 -5.699 0.966 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -0.873 -3.143 2.361 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.492 -4.979 3.421 1.00 0.00 H new ATOM 181 N ARG A 663 -2.878 -1.103 -4.729 1.00 0.00 N ATOM 182 CA ARG A 663 -3.302 -0.185 -5.778 1.00 0.00 C ATOM 183 C ARG A 663 -3.886 -0.939 -6.971 1.00 0.00 C ATOM 184 O ARG A 663 -4.406 -0.324 -7.902 1.00 0.00 O ATOM 185 CB ARG A 663 -2.130 0.685 -6.248 1.00 0.00 C ATOM 186 CG ARG A 663 -1.189 1.117 -5.133 1.00 0.00 C ATOM 187 CD ARG A 663 -1.819 2.180 -4.248 1.00 0.00 C ATOM 188 NE ARG A 663 -0.816 2.920 -3.485 1.00 0.00 N ATOM 189 CZ ARG A 663 0.074 3.743 -4.034 1.00 0.00 C ATOM 190 NH1 ARG A 663 0.092 3.933 -5.348 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.951 4.377 -3.267 1.00 0.00 N ATOM 0 H ARG A 663 -1.867 -1.213 -4.646 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.076 0.455 -5.355 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.560 0.134 -6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.526 1.574 -6.739 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.920 0.251 -4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.266 1.503 -5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.390 2.874 -4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -2.523 1.710 -3.561 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.797 2.799 -2.472 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.579 3.447 -5.943 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.777 4.565 -5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.943 4.234 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.634 5.008 -3.687 1.00 0.00 H new ATOM 205 N SER A 664 -3.797 -2.268 -6.950 1.00 0.00 N ATOM 206 CA SER A 664 -4.324 -3.067 -8.050 1.00 0.00 C ATOM 207 C SER A 664 -5.150 -4.248 -7.556 1.00 0.00 C ATOM 208 O SER A 664 -5.316 -5.240 -8.264 1.00 0.00 O ATOM 209 CB SER A 664 -3.186 -3.559 -8.946 1.00 0.00 C ATOM 210 OG SER A 664 -3.661 -3.890 -10.240 1.00 0.00 O ATOM 0 H SER A 664 -3.371 -2.806 -6.195 1.00 0.00 H new ATOM 0 HA SER A 664 -4.985 -2.422 -8.629 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.420 -2.787 -9.023 1.00 0.00 H new ATOM 0 HB3 SER A 664 -2.715 -4.432 -8.494 1.00 0.00 H new ATOM 0 HG SER A 664 -4.419 -4.506 -10.162 1.00 0.00 H new ATOM 216 N VAL A 665 -5.684 -4.125 -6.351 1.00 0.00 N ATOM 217 CA VAL A 665 -6.517 -5.170 -5.775 1.00 0.00 C ATOM 218 C VAL A 665 -7.684 -4.548 -5.020 1.00 0.00 C ATOM 219 O VAL A 665 -8.188 -5.114 -4.049 1.00 0.00 O ATOM 220 CB VAL A 665 -5.717 -6.086 -4.825 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.573 -6.760 -5.570 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.195 -5.303 -3.629 1.00 0.00 C ATOM 0 H VAL A 665 -5.555 -3.310 -5.751 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.889 -5.782 -6.597 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.388 -6.861 -4.454 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -4.020 -7.402 -4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.974 -7.361 -6.386 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.904 -6.000 -5.974 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.635 -5.970 -2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.542 -4.502 -3.975 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -6.034 -4.876 -3.080 1.00 0.00 H new ATOM 232 N GLY A 666 -8.099 -3.365 -5.471 1.00 0.00 N ATOM 233 CA GLY A 666 -9.190 -2.665 -4.827 1.00 0.00 C ATOM 234 C GLY A 666 -8.833 -2.243 -3.425 1.00 0.00 C ATOM 235 O GLY A 666 -9.707 -2.089 -2.571 1.00 0.00 O ATOM 0 H GLY A 666 -7.695 -2.881 -6.273 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -9.456 -1.786 -5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -10.069 -3.308 -4.800 1.00 0.00 H new ATOM 239 N LYS A 667 -7.543 -2.044 -3.187 1.00 0.00 N ATOM 240 CA LYS A 667 -7.077 -1.625 -1.876 1.00 0.00 C ATOM 241 C LYS A 667 -6.235 -0.364 -1.976 1.00 0.00 C ATOM 242 O LYS A 667 -5.526 0.000 -1.039 1.00 0.00 O ATOM 243 CB LYS A 667 -6.291 -2.745 -1.194 1.00 0.00 C ATOM 244 CG LYS A 667 -7.095 -3.501 -0.149 1.00 0.00 C ATOM 245 CD LYS A 667 -7.273 -4.963 -0.527 1.00 0.00 C ATOM 246 CE LYS A 667 -8.628 -5.492 -0.087 1.00 0.00 C ATOM 247 NZ LYS A 667 -9.236 -6.386 -1.110 1.00 0.00 N ATOM 0 H LYS A 667 -6.806 -2.166 -3.882 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.952 -1.401 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.943 -3.447 -1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.405 -2.321 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -6.593 -3.433 0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -8.073 -3.033 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -7.170 -5.076 -1.606 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -6.483 -5.557 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -8.518 -6.036 0.851 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -9.298 -4.655 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -10.266 -6.426 -0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -9.031 -6.016 -2.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -8.837 -7.342 -1.017 1.00 0.00 H new ATOM 261 N ILE A 668 -6.337 0.307 -3.112 1.00 0.00 N ATOM 262 CA ILE A 668 -5.602 1.543 -3.343 1.00 0.00 C ATOM 263 C ILE A 668 -5.761 2.485 -2.157 1.00 0.00 C ATOM 264 O ILE A 668 -4.863 3.267 -1.844 1.00 0.00 O ATOM 265 CB ILE A 668 -6.079 2.251 -4.628 1.00 0.00 C ATOM 266 CG1 ILE A 668 -5.283 3.537 -4.864 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.568 2.551 -4.543 1.00 0.00 C ATOM 268 CD1 ILE A 668 -5.698 4.284 -6.112 1.00 0.00 C ATOM 0 H ILE A 668 -6.925 0.016 -3.893 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.551 1.281 -3.463 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.907 1.585 -5.474 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.403 4.192 -4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -4.223 3.291 -4.933 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -7.891 3.051 -5.456 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -8.121 1.619 -4.424 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -7.760 3.199 -3.688 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -5.092 5.184 -6.216 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -5.552 3.646 -6.984 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -6.750 4.561 -6.037 1.00 0.00 H new ATOM 280 N GLU A 669 -6.906 2.390 -1.492 1.00 0.00 N ATOM 281 CA GLU A 669 -7.175 3.221 -0.327 1.00 0.00 C ATOM 282 C GLU A 669 -6.565 2.592 0.917 1.00 0.00 C ATOM 283 O GLU A 669 -6.044 3.288 1.788 1.00 0.00 O ATOM 284 CB GLU A 669 -8.680 3.419 -0.138 1.00 0.00 C ATOM 285 CG GLU A 669 -9.034 4.660 0.666 1.00 0.00 C ATOM 286 CD GLU A 669 -10.521 4.954 0.659 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.316 3.994 0.739 1.00 0.00 O ATOM 288 OE2 GLU A 669 -10.889 6.144 0.573 1.00 0.00 O ATOM 0 H GLU A 669 -7.660 1.748 -1.739 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.720 4.198 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.155 3.482 -1.117 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.094 2.543 0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -8.698 4.530 1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.496 5.517 0.261 1.00 0.00 H new ATOM 295 N GLU A 670 -6.615 1.267 0.983 1.00 0.00 N ATOM 296 CA GLU A 670 -6.047 0.542 2.108 1.00 0.00 C ATOM 297 C GLU A 670 -4.526 0.601 2.054 1.00 0.00 C ATOM 298 O GLU A 670 -3.854 0.504 3.081 1.00 0.00 O ATOM 299 CB GLU A 670 -6.518 -0.914 2.102 1.00 0.00 C ATOM 300 CG GLU A 670 -6.522 -1.559 3.478 1.00 0.00 C ATOM 301 CD GLU A 670 -7.527 -0.921 4.418 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.185 0.101 5.048 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.656 -1.445 4.523 1.00 0.00 O ATOM 0 H GLU A 670 -7.043 0.675 0.271 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.388 1.012 3.031 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.524 -0.960 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.873 -1.493 1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.748 -2.621 3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -5.525 -1.485 3.913 1.00 0.00 H new ATOM 310 N ALA A 671 -3.989 0.778 0.849 1.00 0.00 N ATOM 311 CA ALA A 671 -2.549 0.867 0.667 1.00 0.00 C ATOM 312 C ALA A 671 -1.994 2.067 1.415 1.00 0.00 C ATOM 313 O ALA A 671 -0.880 2.023 1.932 1.00 0.00 O ATOM 314 CB ALA A 671 -2.205 0.963 -0.811 1.00 0.00 C ATOM 0 H ALA A 671 -4.531 0.862 -0.011 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.094 -0.037 1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.123 1.029 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.573 0.077 -1.329 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -2.671 1.852 -1.236 1.00 0.00 H new ATOM 320 N GLU A 672 -2.779 3.142 1.477 1.00 0.00 N ATOM 321 CA GLU A 672 -2.354 4.351 2.174 1.00 0.00 C ATOM 322 C GLU A 672 -1.900 4.018 3.590 1.00 0.00 C ATOM 323 O GLU A 672 -0.960 4.619 4.111 1.00 0.00 O ATOM 324 CB GLU A 672 -3.490 5.375 2.211 1.00 0.00 C ATOM 325 CG GLU A 672 -3.949 5.824 0.833 1.00 0.00 C ATOM 326 CD GLU A 672 -5.012 6.903 0.895 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.893 6.819 1.776 1.00 0.00 O ATOM 328 OE2 GLU A 672 -4.964 7.833 0.063 1.00 0.00 O ATOM 0 H GLU A 672 -3.706 3.199 1.056 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.513 4.783 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.338 4.946 2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.164 6.247 2.778 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.092 6.196 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.340 4.965 0.287 1.00 0.00 H new ATOM 335 N ALA A 673 -2.565 3.044 4.198 1.00 0.00 N ATOM 336 CA ALA A 673 -2.224 2.612 5.547 1.00 0.00 C ATOM 337 C ALA A 673 -0.838 2.013 5.575 1.00 0.00 C ATOM 338 O ALA A 673 0.093 2.582 6.146 1.00 0.00 O ATOM 339 CB ALA A 673 -3.225 1.583 6.038 1.00 0.00 C ATOM 0 H ALA A 673 -3.344 2.538 3.778 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.251 3.484 6.201 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.958 1.269 7.047 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.223 2.021 6.046 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.214 0.719 5.374 1.00 0.00 H new ATOM 345 N ILE A 674 -0.708 0.861 4.939 1.00 0.00 N ATOM 346 CA ILE A 674 0.565 0.178 4.869 1.00 0.00 C ATOM 347 C ILE A 674 1.597 1.084 4.226 1.00 0.00 C ATOM 348 O ILE A 674 2.799 0.924 4.426 1.00 0.00 O ATOM 349 CB ILE A 674 0.443 -1.144 4.087 1.00 0.00 C ATOM 350 CG1 ILE A 674 0.597 -0.930 2.581 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.889 -1.794 4.379 1.00 0.00 C ATOM 352 CD1 ILE A 674 1.836 -1.577 2.031 1.00 0.00 C ATOM 0 H ILE A 674 -1.473 0.381 4.464 1.00 0.00 H new ATOM 0 HA ILE A 674 0.885 -0.065 5.882 1.00 0.00 H new ATOM 0 HB ILE A 674 1.251 -1.798 4.414 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.277 -1.333 2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 674 0.625 0.139 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.968 -2.728 3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.967 -2.000 5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -1.694 -1.124 4.079 1.00 0.00 H new ATOM 0 HD11 ILE A 674 1.896 -1.394 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.714 -1.156 2.521 1.00 0.00 H new ATOM 0 HD13 ILE A 674 1.798 -2.651 2.215 1.00 0.00 H new ATOM 364 N GLU A 675 1.113 2.053 3.457 1.00 0.00 N ATOM 365 CA GLU A 675 1.993 2.989 2.809 1.00 0.00 C ATOM 366 C GLU A 675 2.713 3.813 3.867 1.00 0.00 C ATOM 367 O GLU A 675 3.801 4.341 3.633 1.00 0.00 O ATOM 368 CB GLU A 675 1.212 3.914 1.872 1.00 0.00 C ATOM 369 CG GLU A 675 1.232 3.478 0.418 1.00 0.00 C ATOM 370 CD GLU A 675 2.632 3.439 -0.165 1.00 0.00 C ATOM 371 OE1 GLU A 675 3.601 3.621 0.602 1.00 0.00 O ATOM 372 OE2 GLU A 675 2.760 3.228 -1.390 1.00 0.00 O ATOM 0 H GLU A 675 0.121 2.202 3.274 1.00 0.00 H new ATOM 0 HA GLU A 675 2.718 2.435 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.177 3.968 2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.624 4.920 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 675 0.781 2.489 0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.618 4.160 -0.170 1.00 0.00 H new ATOM 379 N LYS A 676 2.087 3.915 5.040 1.00 0.00 N ATOM 380 CA LYS A 676 2.658 4.672 6.146 1.00 0.00 C ATOM 381 C LYS A 676 3.757 3.884 6.843 1.00 0.00 C ATOM 382 O LYS A 676 4.496 4.438 7.658 1.00 0.00 O ATOM 383 CB LYS A 676 1.569 5.067 7.146 1.00 0.00 C ATOM 384 CG LYS A 676 1.495 6.563 7.405 1.00 0.00 C ATOM 385 CD LYS A 676 2.628 7.027 8.306 1.00 0.00 C ATOM 386 CE LYS A 676 2.225 6.984 9.772 1.00 0.00 C ATOM 387 NZ LYS A 676 2.714 8.178 10.517 1.00 0.00 N ATOM 0 H LYS A 676 1.186 3.483 5.245 1.00 0.00 H new ATOM 0 HA LYS A 676 3.102 5.579 5.736 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.604 4.723 6.774 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.749 4.552 8.089 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.538 7.100 6.458 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.538 6.807 7.866 1.00 0.00 H new ATOM 0 HD2 LYS A 676 3.502 6.395 8.149 1.00 0.00 H new ATOM 0 HD3 LYS A 676 2.917 8.043 8.036 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.139 6.928 9.849 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.624 6.080 10.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 2.419 8.111 11.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 3.752 8.218 10.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 2.313 9.039 10.094 1.00 0.00 H new ATOM 401 N THR A 677 3.901 2.609 6.498 1.00 0.00 N ATOM 402 CA THR A 677 4.963 1.809 7.086 1.00 0.00 C ATOM 403 C THR A 677 6.223 2.004 6.257 1.00 0.00 C ATOM 404 O THR A 677 7.330 1.677 6.686 1.00 0.00 O ATOM 405 CB THR A 677 4.580 0.324 7.172 1.00 0.00 C ATOM 406 OG1 THR A 677 3.344 0.081 6.526 1.00 0.00 O ATOM 407 CG2 THR A 677 4.454 -0.174 8.594 1.00 0.00 C ATOM 0 H THR A 677 3.309 2.118 5.829 1.00 0.00 H new ATOM 0 HA THR A 677 5.136 2.139 8.110 1.00 0.00 H new ATOM 0 HB THR A 677 5.392 -0.211 6.680 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.403 0.366 5.590 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.182 -1.229 8.587 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.406 -0.048 9.109 1.00 0.00 H new ATOM 0 HG23 THR A 677 3.683 0.396 9.112 1.00 0.00 H new ATOM 415 N LEU A 678 6.033 2.561 5.058 1.00 0.00 N ATOM 416 CA LEU A 678 7.129 2.833 4.146 1.00 0.00 C ATOM 417 C LEU A 678 8.109 3.808 4.776 1.00 0.00 C ATOM 418 O LEU A 678 9.309 3.748 4.513 1.00 0.00 O ATOM 419 CB LEU A 678 6.588 3.407 2.837 1.00 0.00 C ATOM 420 CG LEU A 678 7.641 3.707 1.772 1.00 0.00 C ATOM 421 CD1 LEU A 678 8.557 2.509 1.576 1.00 0.00 C ATOM 422 CD2 LEU A 678 6.972 4.091 0.462 1.00 0.00 C ATOM 0 H LEU A 678 5.117 2.832 4.700 1.00 0.00 H new ATOM 0 HA LEU A 678 7.651 1.899 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.865 2.704 2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.047 4.327 3.059 1.00 0.00 H new ATOM 0 HG LEU A 678 8.247 4.548 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 678 9.301 2.741 0.814 1.00 0.00 H new ATOM 0 HD12 LEU A 678 9.060 2.278 2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.968 1.649 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.734 4.302 -0.288 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.344 3.269 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 678 6.357 4.978 0.614 1.00 0.00 H new ATOM 434 N LYS A 679 7.589 4.706 5.613 1.00 0.00 N ATOM 435 CA LYS A 679 8.430 5.689 6.287 1.00 0.00 C ATOM 436 C LYS A 679 9.442 4.992 7.197 1.00 0.00 C ATOM 437 O LYS A 679 9.318 5.020 8.421 1.00 0.00 O ATOM 438 CB LYS A 679 7.567 6.661 7.097 1.00 0.00 C ATOM 439 CG LYS A 679 7.582 8.082 6.556 1.00 0.00 C ATOM 440 CD LYS A 679 8.518 8.973 7.355 1.00 0.00 C ATOM 441 CE LYS A 679 8.014 9.183 8.774 1.00 0.00 C ATOM 442 NZ LYS A 679 8.707 8.296 9.748 1.00 0.00 N ATOM 0 H LYS A 679 6.596 4.771 5.838 1.00 0.00 H new ATOM 0 HA LYS A 679 8.976 6.254 5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.540 6.297 7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.916 6.670 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 679 7.892 8.071 5.511 1.00 0.00 H new ATOM 0 HG3 LYS A 679 6.573 8.494 6.585 1.00 0.00 H new ATOM 0 HD2 LYS A 679 9.511 8.525 7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 679 8.617 9.937 6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 679 8.163 10.224 9.062 1.00 0.00 H new ATOM 0 HE3 LYS A 679 6.941 8.993 8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 8.002 7.756 10.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 9.329 7.638 9.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 9.275 8.873 10.400 1.00 0.00 H new