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 -135:sc= -4.73! USER MOD Set 1.2: A 677 THR OG1 : rot 171:sc= 0.205! USER MOD Set 2.1: A 661 TYR OH : rot -34:sc= 0.00808 USER MOD Set 2.2: A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 662 TYR OH : rot 30:sc= -5.59! USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ -152:sc= -0.131 (180deg=-0.64) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.823 -1.728 3.175 1.00 0.00 N ATOM 32 CA TYR A 654 9.033 -2.941 2.994 1.00 0.00 C ATOM 33 C TYR A 654 7.553 -2.636 2.839 1.00 0.00 C ATOM 34 O TYR A 654 6.763 -3.525 2.521 1.00 0.00 O ATOM 35 CB TYR A 654 9.242 -3.899 4.170 1.00 0.00 C ATOM 36 CG TYR A 654 9.455 -3.222 5.516 1.00 0.00 C ATOM 37 CD1 TYR A 654 8.936 -1.955 5.795 1.00 0.00 C ATOM 38 CD2 TYR A 654 10.178 -3.864 6.513 1.00 0.00 C ATOM 39 CE1 TYR A 654 9.138 -1.360 7.026 1.00 0.00 C ATOM 40 CE2 TYR A 654 10.380 -3.273 7.746 1.00 0.00 C ATOM 41 CZ TYR A 654 9.859 -2.023 7.997 1.00 0.00 C ATOM 42 OH TYR A 654 10.059 -1.432 9.223 1.00 0.00 O ATOM 0 HA TYR A 654 9.378 -3.414 2.075 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.376 -4.556 4.243 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.104 -4.531 3.957 1.00 0.00 H new ATOM 0 HD1 TYR A 654 8.369 -1.433 5.038 1.00 0.00 H new ATOM 0 HD2 TYR A 654 10.590 -4.844 6.321 1.00 0.00 H new ATOM 0 HE1 TYR A 654 8.733 -0.379 7.227 1.00 0.00 H new ATOM 0 HE2 TYR A 654 10.944 -3.789 8.509 1.00 0.00 H new ATOM 0 HH TYR A 654 10.585 -2.031 9.793 1.00 0.00 H new ATOM 52 N SER A 655 7.174 -1.383 3.041 1.00 0.00 N ATOM 53 CA SER A 655 5.787 -0.997 2.893 1.00 0.00 C ATOM 54 C SER A 655 5.551 -0.416 1.512 1.00 0.00 C ATOM 55 O SER A 655 4.616 0.353 1.297 1.00 0.00 O ATOM 56 CB SER A 655 5.390 -0.001 3.972 1.00 0.00 C ATOM 57 OG SER A 655 4.412 -0.563 4.820 1.00 0.00 O ATOM 0 H SER A 655 7.804 -0.626 3.305 1.00 0.00 H new ATOM 0 HA SER A 655 5.164 -1.884 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.266 0.283 4.554 1.00 0.00 H new ATOM 0 HB3 SER A 655 5.004 0.909 3.513 1.00 0.00 H new ATOM 0 HG SER A 655 3.704 0.095 4.984 1.00 0.00 H new ATOM 63 N ALA A 656 6.406 -0.809 0.579 1.00 0.00 N ATOM 64 CA ALA A 656 6.308 -0.363 -0.792 1.00 0.00 C ATOM 65 C ALA A 656 5.858 -1.506 -1.670 1.00 0.00 C ATOM 66 O ALA A 656 5.025 -1.334 -2.560 1.00 0.00 O ATOM 67 CB ALA A 656 7.642 0.161 -1.290 1.00 0.00 C ATOM 0 H ALA A 656 7.184 -1.445 0.756 1.00 0.00 H new ATOM 0 HA ALA A 656 5.579 0.446 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 656 7.540 0.490 -2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.957 1.001 -0.671 1.00 0.00 H new ATOM 0 HB3 ALA A 656 8.388 -0.631 -1.233 1.00 0.00 H new ATOM 73 N GLN A 657 6.418 -2.683 -1.416 1.00 0.00 N ATOM 74 CA GLN A 657 6.059 -3.848 -2.200 1.00 0.00 C ATOM 75 C GLN A 657 4.610 -4.223 -1.949 1.00 0.00 C ATOM 76 O GLN A 657 3.919 -4.703 -2.847 1.00 0.00 O ATOM 77 CB GLN A 657 6.985 -5.027 -1.895 1.00 0.00 C ATOM 78 CG GLN A 657 7.619 -5.636 -3.135 1.00 0.00 C ATOM 79 CD GLN A 657 9.039 -6.108 -2.893 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.979 -5.637 -3.532 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.202 -7.044 -1.965 1.00 0.00 N ATOM 0 H GLN A 657 7.110 -2.850 -0.686 1.00 0.00 H new ATOM 0 HA GLN A 657 6.178 -3.599 -3.255 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.773 -4.695 -1.220 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.419 -5.797 -1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.013 -6.477 -3.472 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.617 -4.899 -3.938 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.394 -7.407 -1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.135 -7.400 -1.758 1.00 0.00 H new ATOM 90 N TRP A 658 4.136 -3.955 -0.739 1.00 0.00 N ATOM 91 CA TRP A 658 2.751 -4.222 -0.411 1.00 0.00 C ATOM 92 C TRP A 658 1.933 -3.011 -0.804 1.00 0.00 C ATOM 93 O TRP A 658 0.719 -3.089 -0.989 1.00 0.00 O ATOM 94 CB TRP A 658 2.557 -4.523 1.081 1.00 0.00 C ATOM 95 CG TRP A 658 3.015 -5.889 1.476 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.265 -6.897 2.010 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.340 -6.388 1.368 1.00 0.00 C ATOM 98 NE1 TRP A 658 3.057 -7.999 2.239 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.340 -7.707 1.851 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.527 -5.836 0.904 1.00 0.00 C ATOM 101 CZ2 TRP A 658 5.493 -8.486 1.883 1.00 0.00 C ATOM 102 CZ3 TRP A 658 6.676 -6.605 0.934 1.00 0.00 C ATOM 103 CH2 TRP A 658 6.651 -7.919 1.420 1.00 0.00 C ATOM 0 H TRP A 658 4.687 -3.557 0.021 1.00 0.00 H new ATOM 0 HA TRP A 658 2.426 -5.108 -0.957 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.101 -3.782 1.667 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.502 -4.415 1.331 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.207 -6.838 2.221 1.00 0.00 H new ATOM 0 HE1 TRP A 658 2.742 -8.886 2.632 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.552 -4.824 0.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 5.475 -9.499 2.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.606 -6.187 0.578 1.00 0.00 H new ATOM 0 HH2 TRP A 658 7.563 -8.497 1.430 1.00 0.00 H new ATOM 114 N ALA A 659 2.627 -1.881 -0.940 1.00 0.00 N ATOM 115 CA ALA A 659 1.989 -0.647 -1.320 1.00 0.00 C ATOM 116 C ALA A 659 1.969 -0.477 -2.835 1.00 0.00 C ATOM 117 O ALA A 659 1.538 0.555 -3.343 1.00 0.00 O ATOM 118 CB ALA A 659 2.650 0.540 -0.634 1.00 0.00 C ATOM 0 H ALA A 659 3.633 -1.808 -0.789 1.00 0.00 H new ATOM 0 HA ALA A 659 0.953 -0.688 -0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 659 2.150 1.460 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 659 2.573 0.425 0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 659 3.701 0.587 -0.920 1.00 0.00 H new ATOM 124 N GLU A 660 2.416 -1.492 -3.570 1.00 0.00 N ATOM 125 CA GLU A 660 2.389 -1.409 -5.022 1.00 0.00 C ATOM 126 C GLU A 660 1.410 -2.412 -5.606 1.00 0.00 C ATOM 127 O GLU A 660 1.044 -2.327 -6.778 1.00 0.00 O ATOM 128 CB GLU A 660 3.785 -1.595 -5.618 1.00 0.00 C ATOM 129 CG GLU A 660 4.654 -0.352 -5.526 1.00 0.00 C ATOM 130 CD GLU A 660 5.945 -0.485 -6.313 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.547 -1.578 -6.285 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.352 0.506 -6.955 1.00 0.00 O ATOM 0 H GLU A 660 2.793 -2.362 -3.193 1.00 0.00 H new ATOM 0 HA GLU A 660 2.047 -0.409 -5.289 1.00 0.00 H new ATOM 0 HB2 GLU A 660 4.284 -2.416 -5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.689 -1.885 -6.664 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.094 0.507 -5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.889 -0.153 -4.480 1.00 0.00 H new ATOM 139 N TYR A 661 0.954 -3.332 -4.774 1.00 0.00 N ATOM 140 CA TYR A 661 -0.020 -4.313 -5.197 1.00 0.00 C ATOM 141 C TYR A 661 -1.342 -4.047 -4.490 1.00 0.00 C ATOM 142 O TYR A 661 -2.321 -4.764 -4.690 1.00 0.00 O ATOM 143 CB TYR A 661 0.486 -5.728 -4.903 1.00 0.00 C ATOM 144 CG TYR A 661 0.134 -6.225 -3.520 1.00 0.00 C ATOM 145 CD1 TYR A 661 0.647 -5.610 -2.382 1.00 0.00 C ATOM 146 CD2 TYR A 661 -0.725 -7.304 -3.353 1.00 0.00 C ATOM 147 CE1 TYR A 661 0.309 -6.064 -1.118 1.00 0.00 C ATOM 148 CE2 TYR A 661 -1.066 -7.759 -2.095 1.00 0.00 C ATOM 149 CZ TYR A 661 -0.547 -7.136 -0.981 1.00 0.00 C ATOM 150 OH TYR A 661 -0.885 -7.586 0.275 1.00 0.00 O ATOM 0 H TYR A 661 1.246 -3.417 -3.800 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.174 -4.233 -6.273 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.071 -6.413 -5.642 1.00 0.00 H new ATOM 0 HB3 TYR A 661 1.569 -5.749 -5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 661 1.316 -4.769 -2.486 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -1.134 -7.796 -4.223 1.00 0.00 H new ATOM 0 HE1 TYR A 661 0.715 -5.580 -0.242 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -1.736 -8.599 -1.985 1.00 0.00 H new ATOM 0 HH TYR A 661 -0.122 -7.474 0.879 1.00 0.00 H new ATOM 160 N TYR A 662 -1.364 -2.996 -3.670 1.00 0.00 N ATOM 161 CA TYR A 662 -2.564 -2.630 -2.951 1.00 0.00 C ATOM 162 C TYR A 662 -3.328 -1.554 -3.709 1.00 0.00 C ATOM 163 O TYR A 662 -4.549 -1.450 -3.605 1.00 0.00 O ATOM 164 CB TYR A 662 -2.235 -2.209 -1.510 1.00 0.00 C ATOM 165 CG TYR A 662 -1.462 -0.911 -1.316 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.142 -0.064 -2.362 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.068 -0.539 -0.046 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.456 1.115 -2.150 1.00 0.00 C ATOM 169 CE2 TYR A 662 -0.379 0.642 0.180 1.00 0.00 C ATOM 170 CZ TYR A 662 -0.078 1.465 -0.880 1.00 0.00 C ATOM 171 OH TYR A 662 0.610 2.637 -0.670 1.00 0.00 O ATOM 0 H TYR A 662 -0.562 -2.391 -3.494 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.214 -3.503 -2.882 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -3.173 -2.127 -0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -1.664 -3.013 -1.047 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.435 -0.331 -3.367 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.302 -1.182 0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.218 1.760 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -0.080 0.914 1.182 1.00 0.00 H new ATOM 0 HH TYR A 662 0.350 3.295 -1.348 1.00 0.00 H new ATOM 181 N ARG A 663 -2.597 -0.769 -4.492 1.00 0.00 N ATOM 182 CA ARG A 663 -3.202 0.284 -5.292 1.00 0.00 C ATOM 183 C ARG A 663 -3.784 -0.290 -6.583 1.00 0.00 C ATOM 184 O ARG A 663 -4.358 0.441 -7.390 1.00 0.00 O ATOM 185 CB ARG A 663 -2.166 1.360 -5.623 1.00 0.00 C ATOM 186 CG ARG A 663 -2.212 2.556 -4.687 1.00 0.00 C ATOM 187 CD ARG A 663 -0.911 3.340 -4.732 1.00 0.00 C ATOM 188 NE ARG A 663 -0.846 4.225 -5.892 1.00 0.00 N ATOM 189 CZ ARG A 663 0.285 4.738 -6.370 1.00 0.00 C ATOM 190 NH1 ARG A 663 1.446 4.459 -5.792 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.254 5.533 -7.432 1.00 0.00 N ATOM 0 H ARG A 663 -1.584 -0.844 -4.588 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.009 0.733 -4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.170 0.918 -5.586 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.324 1.703 -6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -3.041 3.207 -4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -2.400 2.217 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -0.811 3.929 -3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.070 2.647 -4.757 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.719 4.464 -6.363 1.00 0.00 H new ATOM 0 HH11 ARG A 663 1.476 3.848 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 663 2.309 4.856 -6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.636 5.750 -7.881 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.120 5.927 -7.800 1.00 0.00 H new ATOM 205 N SER A 664 -3.626 -1.601 -6.778 1.00 0.00 N ATOM 206 CA SER A 664 -4.132 -2.254 -7.980 1.00 0.00 C ATOM 207 C SER A 664 -5.152 -3.341 -7.647 1.00 0.00 C ATOM 208 O SER A 664 -6.014 -3.660 -8.465 1.00 0.00 O ATOM 209 CB SER A 664 -2.977 -2.852 -8.785 1.00 0.00 C ATOM 210 OG SER A 664 -2.436 -1.901 -9.684 1.00 0.00 O ATOM 0 H SER A 664 -3.155 -2.225 -6.123 1.00 0.00 H new ATOM 0 HA SER A 664 -4.636 -1.495 -8.578 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.198 -3.199 -8.106 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.328 -3.722 -9.339 1.00 0.00 H new ATOM 0 HG SER A 664 -1.698 -2.307 -10.185 1.00 0.00 H new ATOM 216 N VAL A 665 -5.054 -3.906 -6.448 1.00 0.00 N ATOM 217 CA VAL A 665 -5.979 -4.952 -6.027 1.00 0.00 C ATOM 218 C VAL A 665 -7.166 -4.360 -5.273 1.00 0.00 C ATOM 219 O VAL A 665 -7.726 -4.993 -4.379 1.00 0.00 O ATOM 220 CB VAL A 665 -5.281 -5.997 -5.134 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.100 -6.619 -5.864 1.00 0.00 C ATOM 222 CG2 VAL A 665 -4.834 -5.376 -3.818 1.00 0.00 C ATOM 0 H VAL A 665 -4.348 -3.659 -5.754 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.335 -5.445 -6.932 1.00 0.00 H new ATOM 0 HB VAL A 665 -5.999 -6.785 -4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -3.619 -7.354 -5.218 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.451 -7.108 -6.773 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.383 -5.841 -6.125 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.345 -6.134 -3.206 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.135 -4.564 -4.018 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.702 -4.985 -3.287 1.00 0.00 H new ATOM 232 N GLY A 666 -7.540 -3.138 -5.640 1.00 0.00 N ATOM 233 CA GLY A 666 -8.652 -2.477 -4.987 1.00 0.00 C ATOM 234 C GLY A 666 -8.354 -2.144 -3.542 1.00 0.00 C ATOM 235 O GLY A 666 -9.270 -1.985 -2.735 1.00 0.00 O ATOM 0 H GLY A 666 -7.092 -2.595 -6.378 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.895 -1.561 -5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.532 -3.118 -5.036 1.00 0.00 H new ATOM 239 N LYS A 667 -7.071 -2.031 -3.212 1.00 0.00 N ATOM 240 CA LYS A 667 -6.670 -1.706 -1.850 1.00 0.00 C ATOM 241 C LYS A 667 -6.140 -0.286 -1.756 1.00 0.00 C ATOM 242 O LYS A 667 -5.496 0.078 -0.783 1.00 0.00 O ATOM 243 CB LYS A 667 -5.611 -2.688 -1.340 1.00 0.00 C ATOM 244 CG LYS A 667 -6.186 -3.847 -0.544 1.00 0.00 C ATOM 245 CD LYS A 667 -5.302 -5.083 -0.635 1.00 0.00 C ATOM 246 CE LYS A 667 -4.688 -5.432 0.712 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.259 -5.830 0.585 1.00 0.00 N ATOM 0 H LYS A 667 -6.297 -2.159 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.558 -1.788 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.055 -3.083 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.898 -2.148 -0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -6.295 -3.553 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -7.183 -4.084 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -5.890 -5.926 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -4.509 -4.912 -1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -4.768 -4.575 1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.252 -6.245 1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -2.878 -6.060 1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.184 -6.664 -0.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.715 -5.045 0.173 1.00 0.00 H new ATOM 261 N ILE A 668 -6.415 0.503 -2.778 1.00 0.00 N ATOM 262 CA ILE A 668 -5.959 1.890 -2.821 1.00 0.00 C ATOM 263 C ILE A 668 -6.327 2.658 -1.553 1.00 0.00 C ATOM 264 O ILE A 668 -5.589 3.546 -1.127 1.00 0.00 O ATOM 265 CB ILE A 668 -6.526 2.636 -4.046 1.00 0.00 C ATOM 266 CG1 ILE A 668 -6.300 1.819 -5.322 1.00 0.00 C ATOM 267 CG2 ILE A 668 -5.889 4.013 -4.171 1.00 0.00 C ATOM 268 CD1 ILE A 668 -7.555 1.625 -6.145 1.00 0.00 C ATOM 0 H ILE A 668 -6.953 0.211 -3.594 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.873 1.846 -2.898 1.00 0.00 H new ATOM 0 HB ILE A 668 -7.599 2.765 -3.907 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.547 2.316 -5.934 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -5.897 0.843 -5.052 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.300 4.526 -5.040 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -6.100 4.594 -3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -4.811 3.906 -4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -7.321 1.038 -7.033 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -8.303 1.100 -5.550 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -7.947 2.597 -6.445 1.00 0.00 H new ATOM 280 N GLU A 669 -7.454 2.315 -0.943 1.00 0.00 N ATOM 281 CA GLU A 669 -7.871 2.987 0.284 1.00 0.00 C ATOM 282 C GLU A 669 -7.112 2.415 1.464 1.00 0.00 C ATOM 283 O GLU A 669 -6.365 3.128 2.136 1.00 0.00 O ATOM 284 CB GLU A 669 -9.380 2.852 0.498 1.00 0.00 C ATOM 285 CG GLU A 669 -9.920 3.742 1.604 1.00 0.00 C ATOM 286 CD GLU A 669 -11.423 3.624 1.766 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.963 2.526 1.514 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.061 4.629 2.144 1.00 0.00 O ATOM 0 H GLU A 669 -8.089 1.587 -1.270 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.642 4.049 0.194 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.893 3.092 -0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.614 1.813 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.435 3.481 2.545 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -9.662 4.779 1.390 1.00 0.00 H new ATOM 295 N GLU A 670 -7.262 1.117 1.690 1.00 0.00 N ATOM 296 CA GLU A 670 -6.536 0.464 2.765 1.00 0.00 C ATOM 297 C GLU A 670 -5.044 0.583 2.497 1.00 0.00 C ATOM 298 O GLU A 670 -4.222 0.394 3.395 1.00 0.00 O ATOM 299 CB GLU A 670 -6.944 -1.007 2.879 1.00 0.00 C ATOM 300 CG GLU A 670 -7.992 -1.267 3.948 1.00 0.00 C ATOM 301 CD GLU A 670 -7.507 -0.910 5.339 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.566 -1.572 5.827 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.067 0.030 5.941 1.00 0.00 O ATOM 0 H GLU A 670 -7.872 0.504 1.150 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.777 0.950 3.710 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.328 -1.344 1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.059 -1.605 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.888 -0.690 3.721 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.276 -2.319 3.925 1.00 0.00 H new ATOM 310 N ALA A 671 -4.698 0.915 1.251 1.00 0.00 N ATOM 311 CA ALA A 671 -3.317 1.079 0.866 1.00 0.00 C ATOM 312 C ALA A 671 -2.665 2.157 1.714 1.00 0.00 C ATOM 313 O ALA A 671 -1.528 2.010 2.154 1.00 0.00 O ATOM 314 CB ALA A 671 -3.217 1.420 -0.621 1.00 0.00 C ATOM 0 H ALA A 671 -5.367 1.073 0.497 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.788 0.141 1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.169 1.541 -0.897 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.657 0.615 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.753 2.348 -0.818 1.00 0.00 H new ATOM 320 N GLU A 672 -3.394 3.240 1.962 1.00 0.00 N ATOM 321 CA GLU A 672 -2.860 4.324 2.780 1.00 0.00 C ATOM 322 C GLU A 672 -2.254 3.790 4.078 1.00 0.00 C ATOM 323 O GLU A 672 -1.394 4.432 4.679 1.00 0.00 O ATOM 324 CB GLU A 672 -3.951 5.352 3.089 1.00 0.00 C ATOM 325 CG GLU A 672 -4.001 6.503 2.096 1.00 0.00 C ATOM 326 CD GLU A 672 -5.357 7.179 2.056 1.00 0.00 C ATOM 327 OE1 GLU A 672 -6.131 7.018 3.023 1.00 0.00 O ATOM 328 OE2 GLU A 672 -5.646 7.871 1.056 1.00 0.00 O ATOM 0 H GLU A 672 -4.341 3.390 1.615 1.00 0.00 H new ATOM 0 HA GLU A 672 -2.068 4.812 2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.919 4.850 3.100 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.788 5.753 4.089 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.240 7.238 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -3.755 6.131 1.101 1.00 0.00 H new ATOM 335 N ALA A 673 -2.704 2.611 4.505 1.00 0.00 N ATOM 336 CA ALA A 673 -2.195 2.003 5.730 1.00 0.00 C ATOM 337 C ALA A 673 -0.769 1.515 5.567 1.00 0.00 C ATOM 338 O ALA A 673 0.155 2.064 6.168 1.00 0.00 O ATOM 339 CB ALA A 673 -3.082 0.848 6.152 1.00 0.00 C ATOM 0 H ALA A 673 -3.416 2.062 4.023 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.203 2.773 6.502 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.690 0.404 7.067 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.094 1.212 6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.100 0.096 5.363 1.00 0.00 H new ATOM 345 N ILE A 674 -0.584 0.481 4.756 1.00 0.00 N ATOM 346 CA ILE A 674 0.746 -0.054 4.537 1.00 0.00 C ATOM 347 C ILE A 674 1.592 0.959 3.767 1.00 0.00 C ATOM 348 O ILE A 674 2.804 0.803 3.645 1.00 0.00 O ATOM 349 CB ILE A 674 0.704 -1.433 3.829 1.00 0.00 C ATOM 350 CG1 ILE A 674 2.098 -1.865 3.337 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.311 -1.431 2.703 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.439 -1.427 1.926 1.00 0.00 C ATOM 0 H ILE A 674 -1.329 0.004 4.247 1.00 0.00 H new ATOM 0 HA ILE A 674 1.214 -0.225 5.507 1.00 0.00 H new ATOM 0 HB ILE A 674 0.385 -2.173 4.563 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.848 -1.464 4.018 1.00 0.00 H new ATOM 0 HG13 ILE A 674 2.166 -2.951 3.392 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.322 -2.409 2.222 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.300 -1.213 3.105 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.041 -0.669 1.971 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.439 -1.777 1.668 1.00 0.00 H new ATOM 0 HD12 ILE A 674 1.716 -1.850 1.229 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.408 -0.339 1.865 1.00 0.00 H new ATOM 364 N GLU A 675 0.948 2.028 3.283 1.00 0.00 N ATOM 365 CA GLU A 675 1.651 3.079 2.571 1.00 0.00 C ATOM 366 C GLU A 675 2.394 3.971 3.559 1.00 0.00 C ATOM 367 O GLU A 675 3.430 4.547 3.228 1.00 0.00 O ATOM 368 CB GLU A 675 0.668 3.925 1.759 1.00 0.00 C ATOM 369 CG GLU A 675 1.342 4.834 0.744 1.00 0.00 C ATOM 370 CD GLU A 675 1.823 6.135 1.356 1.00 0.00 C ATOM 371 OE1 GLU A 675 1.234 6.569 2.368 1.00 0.00 O ATOM 372 OE2 GLU A 675 2.790 6.720 0.824 1.00 0.00 O ATOM 0 H GLU A 675 -0.056 2.179 3.376 1.00 0.00 H new ATOM 0 HA GLU A 675 2.366 2.616 1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -0.024 3.263 1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 675 0.075 4.533 2.442 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.189 4.311 0.299 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.643 5.053 -0.063 1.00 0.00 H new ATOM 379 N LYS A 676 1.854 4.092 4.775 1.00 0.00 N ATOM 380 CA LYS A 676 2.479 4.933 5.792 1.00 0.00 C ATOM 381 C LYS A 676 3.692 4.263 6.426 1.00 0.00 C ATOM 382 O LYS A 676 4.450 4.915 7.145 1.00 0.00 O ATOM 383 CB LYS A 676 1.465 5.316 6.871 1.00 0.00 C ATOM 384 CG LYS A 676 1.992 6.344 7.861 1.00 0.00 C ATOM 385 CD LYS A 676 1.148 7.610 7.857 1.00 0.00 C ATOM 386 CE LYS A 676 1.748 8.675 6.952 1.00 0.00 C ATOM 387 NZ LYS A 676 3.084 9.124 7.432 1.00 0.00 N ATOM 0 H LYS A 676 0.998 3.625 5.074 1.00 0.00 H new ATOM 0 HA LYS A 676 2.827 5.836 5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.569 5.710 6.392 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.168 4.419 7.414 1.00 0.00 H new ATOM 0 HG2 LYS A 676 2.000 5.914 8.863 1.00 0.00 H new ATOM 0 HG3 LYS A 676 3.024 6.593 7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.137 7.374 7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 676 1.066 7.998 8.872 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.840 8.281 5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.074 9.530 6.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 3.250 10.105 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 3.115 9.072 8.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 3.821 8.509 7.032 1.00 0.00 H new ATOM 401 N THR A 677 3.910 2.985 6.139 1.00 0.00 N ATOM 402 CA THR A 677 5.080 2.308 6.680 1.00 0.00 C ATOM 403 C THR A 677 6.230 2.446 5.693 1.00 0.00 C ATOM 404 O THR A 677 7.394 2.250 6.041 1.00 0.00 O ATOM 405 CB THR A 677 4.800 0.837 6.991 1.00 0.00 C ATOM 406 OG1 THR A 677 3.470 0.494 6.642 1.00 0.00 O ATOM 407 CG2 THR A 677 4.988 0.494 8.453 1.00 0.00 C ATOM 0 H THR A 677 3.308 2.409 5.550 1.00 0.00 H new ATOM 0 HA THR A 677 5.348 2.778 7.626 1.00 0.00 H new ATOM 0 HB THR A 677 5.522 0.273 6.400 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.354 -0.477 6.711 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.774 -0.563 8.609 1.00 0.00 H new ATOM 0 HG22 THR A 677 6.017 0.704 8.747 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.309 1.094 9.058 1.00 0.00 H new ATOM 415 N LEU A 678 5.890 2.823 4.458 1.00 0.00 N ATOM 416 CA LEU A 678 6.884 3.031 3.422 1.00 0.00 C ATOM 417 C LEU A 678 7.853 4.113 3.872 1.00 0.00 C ATOM 418 O LEU A 678 9.044 4.064 3.566 1.00 0.00 O ATOM 419 CB LEU A 678 6.212 3.433 2.108 1.00 0.00 C ATOM 420 CG LEU A 678 6.747 2.728 0.862 1.00 0.00 C ATOM 421 CD1 LEU A 678 5.852 3.012 -0.334 1.00 0.00 C ATOM 422 CD2 LEU A 678 8.180 3.155 0.578 1.00 0.00 C ATOM 0 H LEU A 678 4.929 2.989 4.158 1.00 0.00 H new ATOM 0 HA LEU A 678 7.429 2.102 3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.144 3.233 2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.326 4.509 1.974 1.00 0.00 H new ATOM 0 HG LEU A 678 6.744 1.653 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.247 2.503 -1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.844 2.652 -0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.822 4.086 -0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.543 2.642 -0.313 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.213 4.232 0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.812 2.897 1.428 1.00 0.00 H new ATOM 434 N LYS A 679 7.330 5.083 4.625 1.00 0.00 N ATOM 435 CA LYS A 679 8.159 6.166 5.141 1.00 0.00 C ATOM 436 C LYS A 679 9.308 5.608 5.985 1.00 0.00 C ATOM 437 O LYS A 679 10.300 6.296 6.228 1.00 0.00 O ATOM 438 CB LYS A 679 7.316 7.130 5.979 1.00 0.00 C ATOM 439 CG LYS A 679 8.045 8.416 6.340 1.00 0.00 C ATOM 440 CD LYS A 679 7.830 8.797 7.797 1.00 0.00 C ATOM 441 CE LYS A 679 6.977 10.048 7.928 1.00 0.00 C ATOM 442 NZ LYS A 679 7.035 10.620 9.302 1.00 0.00 N ATOM 0 H LYS A 679 6.346 5.138 4.887 1.00 0.00 H new ATOM 0 HA LYS A 679 8.578 6.709 4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.408 7.378 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.007 6.627 6.895 1.00 0.00 H new ATOM 0 HG2 LYS A 679 9.111 8.295 6.149 1.00 0.00 H new ATOM 0 HG3 LYS A 679 7.696 9.224 5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 679 7.350 7.972 8.322 1.00 0.00 H new ATOM 0 HD3 LYS A 679 8.795 8.962 8.277 1.00 0.00 H new ATOM 0 HE2 LYS A 679 7.315 10.795 7.210 1.00 0.00 H new ATOM 0 HE3 LYS A 679 5.943 9.810 7.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 6.440 11.472 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 6.688 9.917 9.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 8.018 10.871 9.532 1.00 0.00 H new