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 70:sc= -0.538 USER MOD Set 1.2: A 677 THR OG1 : rot 101:sc= 1.33 USER MOD Set 2.1: A 661 TYR OH : rot 52:sc= 0.514 USER MOD Set 2.2: A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 654 TYR OH : rot 118:sc= 0.7 USER MOD Single : A 657 GLN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ -157:sc= -0.0171 (180deg=-0.5) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.792 -0.009 2.044 1.00 0.00 N ATOM 32 CA TYR A 654 9.488 -1.433 2.154 1.00 0.00 C ATOM 33 C TYR A 654 7.993 -1.672 2.160 1.00 0.00 C ATOM 34 O TYR A 654 7.494 -2.548 1.454 1.00 0.00 O ATOM 35 CB TYR A 654 10.105 -2.014 3.423 1.00 0.00 C ATOM 36 CG TYR A 654 10.063 -1.064 4.598 1.00 0.00 C ATOM 37 CD1 TYR A 654 10.953 -0.003 4.677 1.00 0.00 C ATOM 38 CD2 TYR A 654 9.141 -1.226 5.625 1.00 0.00 C ATOM 39 CE1 TYR A 654 10.929 0.871 5.747 1.00 0.00 C ATOM 40 CE2 TYR A 654 9.108 -0.355 6.698 1.00 0.00 C ATOM 41 CZ TYR A 654 10.004 0.690 6.755 1.00 0.00 C ATOM 42 OH TYR A 654 9.977 1.559 7.822 1.00 0.00 O ATOM 0 HA TYR A 654 9.917 -1.932 1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.579 -2.931 3.687 1.00 0.00 H new ATOM 0 HB3 TYR A 654 11.141 -2.287 3.223 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.677 0.142 3.889 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.439 -2.046 5.584 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.630 1.691 5.794 1.00 0.00 H new ATOM 0 HE2 TYR A 654 8.384 -0.493 7.487 1.00 0.00 H new ATOM 0 HH TYR A 654 9.113 2.021 7.846 1.00 0.00 H new ATOM 52 N SER A 655 7.278 -0.884 2.945 1.00 0.00 N ATOM 53 CA SER A 655 5.835 -1.020 3.011 1.00 0.00 C ATOM 54 C SER A 655 5.184 -0.406 1.787 1.00 0.00 C ATOM 55 O SER A 655 3.969 -0.247 1.726 1.00 0.00 O ATOM 56 CB SER A 655 5.280 -0.389 4.284 1.00 0.00 C ATOM 57 OG SER A 655 4.620 -1.353 5.085 1.00 0.00 O ATOM 0 H SER A 655 7.668 -0.152 3.539 1.00 0.00 H new ATOM 0 HA SER A 655 5.600 -2.084 3.032 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.092 0.066 4.852 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.585 0.410 4.025 1.00 0.00 H new ATOM 0 HG SER A 655 5.280 -1.970 5.465 1.00 0.00 H new ATOM 63 N ALA A 656 6.004 -0.092 0.802 1.00 0.00 N ATOM 64 CA ALA A 656 5.522 0.472 -0.439 1.00 0.00 C ATOM 65 C ALA A 656 5.272 -0.644 -1.419 1.00 0.00 C ATOM 66 O ALA A 656 4.240 -0.681 -2.089 1.00 0.00 O ATOM 67 CB ALA A 656 6.522 1.454 -1.021 1.00 0.00 C ATOM 0 H ALA A 656 7.015 -0.220 0.841 1.00 0.00 H new ATOM 0 HA ALA A 656 4.597 1.014 -0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.131 1.861 -1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 656 6.690 2.265 -0.313 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.464 0.942 -1.215 1.00 0.00 H new ATOM 73 N GLN A 657 6.215 -1.577 -1.482 1.00 0.00 N ATOM 74 CA GLN A 657 6.061 -2.710 -2.370 1.00 0.00 C ATOM 75 C GLN A 657 4.801 -3.467 -1.979 1.00 0.00 C ATOM 76 O GLN A 657 4.105 -4.032 -2.822 1.00 0.00 O ATOM 77 CB GLN A 657 7.285 -3.631 -2.304 1.00 0.00 C ATOM 78 CG GLN A 657 7.061 -5.002 -2.928 1.00 0.00 C ATOM 79 CD GLN A 657 7.380 -5.027 -4.410 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.346 -5.656 -4.839 1.00 0.00 O ATOM 81 NE2 GLN A 657 6.564 -4.341 -5.202 1.00 0.00 N ATOM 0 H GLN A 657 7.077 -1.568 -0.937 1.00 0.00 H new ATOM 0 HA GLN A 657 5.975 -2.355 -3.397 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.120 -3.145 -2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.574 -3.760 -1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.681 -5.737 -2.414 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.023 -5.300 -2.778 1.00 0.00 H new ATOM 0 HE21 GLN A 657 5.774 -3.833 -4.804 1.00 0.00 H new ATOM 0 HE22 GLN A 657 6.727 -4.322 -6.209 1.00 0.00 H new ATOM 90 N TRP A 658 4.516 -3.449 -0.683 1.00 0.00 N ATOM 91 CA TRP A 658 3.339 -4.104 -0.147 1.00 0.00 C ATOM 92 C TRP A 658 2.121 -3.206 -0.313 1.00 0.00 C ATOM 93 O TRP A 658 0.990 -3.682 -0.370 1.00 0.00 O ATOM 94 CB TRP A 658 3.569 -4.464 1.328 1.00 0.00 C ATOM 95 CG TRP A 658 3.608 -5.937 1.571 1.00 0.00 C ATOM 96 CD1 TRP A 658 4.449 -6.625 2.396 1.00 0.00 C ATOM 97 CD2 TRP A 658 2.757 -6.901 0.968 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.166 -7.969 2.338 1.00 0.00 N ATOM 99 CE2 TRP A 658 3.126 -8.162 1.464 1.00 0.00 C ATOM 100 CE3 TRP A 658 1.715 -6.808 0.054 1.00 0.00 C ATOM 101 CZ2 TRP A 658 2.482 -9.331 1.069 1.00 0.00 C ATOM 102 CZ3 TRP A 658 1.074 -7.966 -0.341 1.00 0.00 C ATOM 103 CH2 TRP A 658 1.459 -9.214 0.166 1.00 0.00 C ATOM 0 H TRP A 658 5.092 -2.983 0.018 1.00 0.00 H new ATOM 0 HA TRP A 658 3.154 -5.026 -0.698 1.00 0.00 H new ATOM 0 HB2 TRP A 658 4.507 -4.021 1.662 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.776 -4.023 1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 658 5.222 -6.180 3.004 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.649 -8.701 2.858 1.00 0.00 H new ATOM 0 HE3 TRP A 658 1.412 -5.849 -0.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 2.778 -10.293 1.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 0.263 -7.908 -1.052 1.00 0.00 H new ATOM 0 HH2 TRP A 658 0.939 -10.102 -0.162 1.00 0.00 H new ATOM 114 N ALA A 659 2.361 -1.907 -0.425 1.00 0.00 N ATOM 115 CA ALA A 659 1.286 -0.954 -0.635 1.00 0.00 C ATOM 116 C ALA A 659 1.042 -0.789 -2.131 1.00 0.00 C ATOM 117 O ALA A 659 0.179 -0.018 -2.552 1.00 0.00 O ATOM 118 CB ALA A 659 1.615 0.390 0.009 1.00 0.00 C ATOM 0 H ALA A 659 3.291 -1.491 -0.374 1.00 0.00 H new ATOM 0 HA ALA A 659 0.379 -1.333 -0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 659 0.794 1.086 -0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.758 0.254 1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.528 0.790 -0.431 1.00 0.00 H new ATOM 124 N GLU A 660 1.824 -1.518 -2.935 1.00 0.00 N ATOM 125 CA GLU A 660 1.707 -1.454 -4.381 1.00 0.00 C ATOM 126 C GLU A 660 0.650 -2.420 -4.900 1.00 0.00 C ATOM 127 O GLU A 660 -0.092 -2.089 -5.826 1.00 0.00 O ATOM 128 CB GLU A 660 3.058 -1.752 -5.037 1.00 0.00 C ATOM 129 CG GLU A 660 3.830 -0.504 -5.430 1.00 0.00 C ATOM 130 CD GLU A 660 3.710 -0.186 -6.908 1.00 0.00 C ATOM 131 OE1 GLU A 660 3.883 -1.111 -7.730 1.00 0.00 O ATOM 132 OE2 GLU A 660 3.444 0.986 -7.244 1.00 0.00 O ATOM 0 H GLU A 660 2.544 -2.158 -2.600 1.00 0.00 H new ATOM 0 HA GLU A 660 1.396 -0.443 -4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.664 -2.343 -4.350 1.00 0.00 H new ATOM 0 HB3 GLU A 660 2.895 -2.363 -5.925 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.465 0.343 -4.849 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.881 -0.636 -5.175 1.00 0.00 H new ATOM 139 N TYR A 661 0.576 -3.612 -4.316 1.00 0.00 N ATOM 140 CA TYR A 661 -0.413 -4.590 -4.764 1.00 0.00 C ATOM 141 C TYR A 661 -1.820 -4.151 -4.375 1.00 0.00 C ATOM 142 O TYR A 661 -2.788 -4.449 -5.075 1.00 0.00 O ATOM 143 CB TYR A 661 -0.099 -5.988 -4.215 1.00 0.00 C ATOM 144 CG TYR A 661 -0.741 -6.291 -2.880 1.00 0.00 C ATOM 145 CD1 TYR A 661 -0.568 -5.436 -1.804 1.00 0.00 C ATOM 146 CD2 TYR A 661 -1.518 -7.428 -2.701 1.00 0.00 C ATOM 147 CE1 TYR A 661 -1.150 -5.705 -0.580 1.00 0.00 C ATOM 148 CE2 TYR A 661 -2.103 -7.707 -1.481 1.00 0.00 C ATOM 149 CZ TYR A 661 -1.916 -6.843 -0.423 1.00 0.00 C ATOM 150 OH TYR A 661 -2.494 -7.118 0.795 1.00 0.00 O ATOM 0 H TYR A 661 1.173 -3.921 -3.549 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.364 -4.645 -5.852 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.427 -6.733 -4.940 1.00 0.00 H new ATOM 0 HB3 TYR A 661 0.982 -6.093 -4.117 1.00 0.00 H new ATOM 0 HD1 TYR A 661 0.031 -4.545 -1.924 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -1.667 -8.105 -3.529 1.00 0.00 H new ATOM 0 HE1 TYR A 661 -1.006 -5.029 0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -2.703 -8.596 -1.357 1.00 0.00 H new ATOM 0 HH TYR A 661 -2.994 -6.334 1.104 1.00 0.00 H new ATOM 160 N TYR A 662 -1.927 -3.425 -3.268 1.00 0.00 N ATOM 161 CA TYR A 662 -3.216 -2.930 -2.809 1.00 0.00 C ATOM 162 C TYR A 662 -3.801 -1.975 -3.837 1.00 0.00 C ATOM 163 O TYR A 662 -5.012 -1.923 -4.039 1.00 0.00 O ATOM 164 CB TYR A 662 -3.058 -2.196 -1.483 1.00 0.00 C ATOM 165 CG TYR A 662 -3.104 -3.086 -0.269 1.00 0.00 C ATOM 166 CD1 TYR A 662 -4.023 -4.121 -0.164 1.00 0.00 C ATOM 167 CD2 TYR A 662 -2.227 -2.879 0.782 1.00 0.00 C ATOM 168 CE1 TYR A 662 -4.063 -4.926 0.957 1.00 0.00 C ATOM 169 CE2 TYR A 662 -2.258 -3.674 1.905 1.00 0.00 C ATOM 170 CZ TYR A 662 -3.178 -4.698 1.990 1.00 0.00 C ATOM 171 OH TYR A 662 -3.214 -5.495 3.111 1.00 0.00 O ATOM 0 H TYR A 662 -1.138 -3.168 -2.674 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.884 -3.781 -2.675 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.109 -1.660 -1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.846 -1.448 -1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.717 -4.299 -0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.505 -2.078 0.719 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -4.782 -5.729 1.025 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.566 -3.497 2.715 1.00 0.00 H new ATOM 0 HH TYR A 662 -2.525 -5.202 3.743 1.00 0.00 H new ATOM 181 N ARG A 663 -2.923 -1.212 -4.477 1.00 0.00 N ATOM 182 CA ARG A 663 -3.336 -0.243 -5.481 1.00 0.00 C ATOM 183 C ARG A 663 -3.817 -0.920 -6.764 1.00 0.00 C ATOM 184 O ARG A 663 -4.243 -0.245 -7.701 1.00 0.00 O ATOM 185 CB ARG A 663 -2.179 0.708 -5.800 1.00 0.00 C ATOM 186 CG ARG A 663 -2.286 2.055 -5.102 1.00 0.00 C ATOM 187 CD ARG A 663 -1.323 2.158 -3.931 1.00 0.00 C ATOM 188 NE ARG A 663 -1.002 3.545 -3.607 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.359 3.919 -2.503 1.00 0.00 C ATOM 190 NH1 ARG A 663 0.036 3.012 -1.618 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.108 5.202 -2.284 1.00 0.00 N ATOM 0 H ARG A 663 -1.916 -1.247 -4.316 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.173 0.320 -5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.240 0.234 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.139 0.869 -6.877 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.078 2.852 -5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.306 2.202 -4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.761 1.674 -3.058 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.405 1.619 -4.168 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.287 4.270 -4.265 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.153 2.023 -1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.528 3.304 -0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.408 5.903 -2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 663 0.385 5.488 -1.438 1.00 0.00 H new ATOM 205 N SER A 664 -3.743 -2.249 -6.815 1.00 0.00 N ATOM 206 CA SER A 664 -4.170 -2.979 -8.002 1.00 0.00 C ATOM 207 C SER A 664 -5.450 -3.767 -7.755 1.00 0.00 C ATOM 208 O SER A 664 -6.238 -3.988 -8.674 1.00 0.00 O ATOM 209 CB SER A 664 -3.060 -3.916 -8.480 1.00 0.00 C ATOM 210 OG SER A 664 -2.215 -3.272 -9.418 1.00 0.00 O ATOM 0 H SER A 664 -3.395 -2.835 -6.056 1.00 0.00 H new ATOM 0 HA SER A 664 -4.379 -2.243 -8.779 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.471 -4.252 -7.626 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.500 -4.804 -8.933 1.00 0.00 H new ATOM 0 HG SER A 664 -1.513 -3.892 -9.706 1.00 0.00 H new ATOM 216 N VAL A 665 -5.661 -4.181 -6.515 1.00 0.00 N ATOM 217 CA VAL A 665 -6.856 -4.933 -6.160 1.00 0.00 C ATOM 218 C VAL A 665 -7.906 -4.006 -5.564 1.00 0.00 C ATOM 219 O VAL A 665 -8.630 -4.378 -4.641 1.00 0.00 O ATOM 220 CB VAL A 665 -6.542 -6.059 -5.155 1.00 0.00 C ATOM 221 CG1 VAL A 665 -5.853 -7.221 -5.853 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.690 -5.532 -4.009 1.00 0.00 C ATOM 0 H VAL A 665 -5.022 -4.010 -5.739 1.00 0.00 H new ATOM 0 HA VAL A 665 -7.239 -5.385 -7.075 1.00 0.00 H new ATOM 0 HB VAL A 665 -7.482 -6.422 -4.739 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -5.639 -8.006 -5.128 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -6.505 -7.615 -6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -4.920 -6.876 -6.300 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -5.479 -6.342 -3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.753 -5.139 -4.403 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -6.227 -4.737 -3.492 1.00 0.00 H new ATOM 232 N GLY A 666 -7.969 -2.787 -6.092 1.00 0.00 N ATOM 233 CA GLY A 666 -8.919 -1.812 -5.592 1.00 0.00 C ATOM 234 C GLY A 666 -8.713 -1.540 -4.123 1.00 0.00 C ATOM 235 O GLY A 666 -9.646 -1.163 -3.413 1.00 0.00 O ATOM 0 H GLY A 666 -7.379 -2.458 -6.856 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.817 -0.883 -6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.934 -2.174 -5.757 1.00 0.00 H new ATOM 239 N LYS A 667 -7.481 -1.728 -3.667 1.00 0.00 N ATOM 240 CA LYS A 667 -7.148 -1.496 -2.271 1.00 0.00 C ATOM 241 C LYS A 667 -6.239 -0.286 -2.125 1.00 0.00 C ATOM 242 O LYS A 667 -5.571 -0.113 -1.105 1.00 0.00 O ATOM 243 CB LYS A 667 -6.495 -2.735 -1.657 1.00 0.00 C ATOM 244 CG LYS A 667 -7.341 -3.398 -0.582 1.00 0.00 C ATOM 245 CD LYS A 667 -7.954 -4.699 -1.075 1.00 0.00 C ATOM 246 CE LYS A 667 -8.776 -5.375 0.010 1.00 0.00 C ATOM 247 NZ LYS A 667 -7.991 -6.410 0.738 1.00 0.00 N ATOM 0 H LYS A 667 -6.699 -2.040 -4.243 1.00 0.00 H new ATOM 0 HA LYS A 667 -8.074 -1.294 -1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.293 -3.459 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.533 -2.454 -1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -6.726 -3.595 0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -8.133 -2.717 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -8.586 -4.499 -1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.163 -5.372 -1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -9.131 -4.625 0.717 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -9.658 -5.835 -0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -8.587 -6.847 1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -7.673 -7.140 0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -7.163 -5.967 1.185 1.00 0.00 H new ATOM 261 N ILE A 668 -6.232 0.557 -3.150 1.00 0.00 N ATOM 262 CA ILE A 668 -5.419 1.768 -3.145 1.00 0.00 C ATOM 263 C ILE A 668 -5.584 2.517 -1.829 1.00 0.00 C ATOM 264 O ILE A 668 -4.642 3.121 -1.317 1.00 0.00 O ATOM 265 CB ILE A 668 -5.795 2.717 -4.308 1.00 0.00 C ATOM 266 CG1 ILE A 668 -7.189 3.313 -4.088 1.00 0.00 C ATOM 267 CG2 ILE A 668 -5.738 1.989 -5.643 1.00 0.00 C ATOM 268 CD1 ILE A 668 -7.609 4.287 -5.168 1.00 0.00 C ATOM 0 H ILE A 668 -6.782 0.424 -3.999 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.382 1.455 -3.269 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.068 3.529 -4.329 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -7.917 2.504 -4.037 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -7.210 3.821 -3.124 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.006 2.677 -6.444 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -4.728 1.614 -5.810 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -6.438 1.154 -5.632 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -8.606 4.668 -4.946 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -6.903 5.116 -5.205 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -7.621 3.778 -6.132 1.00 0.00 H new ATOM 280 N GLU A 669 -6.797 2.467 -1.290 1.00 0.00 N ATOM 281 CA GLU A 669 -7.099 3.137 -0.031 1.00 0.00 C ATOM 282 C GLU A 669 -6.418 2.430 1.134 1.00 0.00 C ATOM 283 O GLU A 669 -5.753 3.063 1.954 1.00 0.00 O ATOM 284 CB GLU A 669 -8.610 3.188 0.196 1.00 0.00 C ATOM 285 CG GLU A 669 -9.056 4.352 1.064 1.00 0.00 C ATOM 286 CD GLU A 669 -8.943 5.687 0.352 1.00 0.00 C ATOM 287 OE1 GLU A 669 -9.865 6.030 -0.418 1.00 0.00 O ATOM 288 OE2 GLU A 669 -7.931 6.388 0.563 1.00 0.00 O ATOM 0 H GLU A 669 -7.586 1.970 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.716 4.156 -0.088 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.112 3.252 -0.769 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -8.931 2.256 0.660 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -10.090 4.195 1.373 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.453 4.376 1.971 1.00 0.00 H new ATOM 295 N GLU A 670 -6.582 1.114 1.201 1.00 0.00 N ATOM 296 CA GLU A 670 -5.974 0.327 2.264 1.00 0.00 C ATOM 297 C GLU A 670 -4.456 0.377 2.164 1.00 0.00 C ATOM 298 O GLU A 670 -3.756 0.291 3.172 1.00 0.00 O ATOM 299 CB GLU A 670 -6.462 -1.122 2.205 1.00 0.00 C ATOM 300 CG GLU A 670 -7.668 -1.393 3.089 1.00 0.00 C ATOM 301 CD GLU A 670 -8.765 -2.150 2.364 1.00 0.00 C ATOM 302 OE1 GLU A 670 -9.512 -1.516 1.590 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.876 -3.376 2.570 1.00 0.00 O ATOM 0 H GLU A 670 -7.130 0.572 0.533 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.273 0.755 3.221 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.714 -1.370 1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.648 -1.783 2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.353 -1.965 3.962 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.066 -0.446 3.455 1.00 0.00 H new ATOM 310 N ALA A 671 -3.950 0.530 0.945 1.00 0.00 N ATOM 311 CA ALA A 671 -2.514 0.605 0.733 1.00 0.00 C ATOM 312 C ALA A 671 -1.946 1.840 1.417 1.00 0.00 C ATOM 313 O ALA A 671 -0.813 1.832 1.896 1.00 0.00 O ATOM 314 CB ALA A 671 -2.195 0.636 -0.753 1.00 0.00 C ATOM 0 H ALA A 671 -4.510 0.604 0.096 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.054 -0.282 1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.115 0.692 -0.892 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.575 -0.270 -1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -2.665 1.508 -1.208 1.00 0.00 H new ATOM 320 N GLU A 672 -2.744 2.905 1.452 1.00 0.00 N ATOM 321 CA GLU A 672 -2.316 4.151 2.074 1.00 0.00 C ATOM 322 C GLU A 672 -1.964 3.940 3.540 1.00 0.00 C ATOM 323 O GLU A 672 -1.205 4.716 4.121 1.00 0.00 O ATOM 324 CB GLU A 672 -3.399 5.224 1.935 1.00 0.00 C ATOM 325 CG GLU A 672 -3.058 6.303 0.920 1.00 0.00 C ATOM 326 CD GLU A 672 -4.287 7.026 0.401 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.067 7.540 1.229 1.00 0.00 O ATOM 328 OE2 GLU A 672 -4.468 7.076 -0.833 1.00 0.00 O ATOM 0 H GLU A 672 -3.685 2.928 1.059 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.420 4.492 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.336 4.748 1.646 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.565 5.690 2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -2.382 7.026 1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -2.525 5.853 0.082 1.00 0.00 H new ATOM 335 N ALA A 673 -2.497 2.884 4.128 1.00 0.00 N ATOM 336 CA ALA A 673 -2.210 2.573 5.517 1.00 0.00 C ATOM 337 C ALA A 673 -0.891 1.847 5.630 1.00 0.00 C ATOM 338 O ALA A 673 0.048 2.317 6.274 1.00 0.00 O ATOM 339 CB ALA A 673 -3.307 1.701 6.096 1.00 0.00 C ATOM 0 H ALA A 673 -3.129 2.229 3.667 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.157 3.509 6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -3.080 1.475 7.138 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.259 2.228 6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.371 0.772 5.529 1.00 0.00 H new ATOM 345 N ILE A 674 -0.839 0.690 5.002 1.00 0.00 N ATOM 346 CA ILE A 674 0.347 -0.132 5.020 1.00 0.00 C ATOM 347 C ILE A 674 1.510 0.579 4.368 1.00 0.00 C ATOM 348 O ILE A 674 2.660 0.294 4.686 1.00 0.00 O ATOM 349 CB ILE A 674 0.102 -1.483 4.321 1.00 0.00 C ATOM 350 CG1 ILE A 674 0.336 -1.378 2.815 1.00 0.00 C ATOM 351 CG2 ILE A 674 -1.304 -1.960 4.591 1.00 0.00 C ATOM 352 CD1 ILE A 674 1.709 -1.834 2.401 1.00 0.00 C ATOM 0 H ILE A 674 -1.615 0.297 4.468 1.00 0.00 H new ATOM 0 HA ILE A 674 0.593 -0.322 6.065 1.00 0.00 H new ATOM 0 HB ILE A 674 0.812 -2.204 4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.412 -1.976 2.294 1.00 0.00 H new ATOM 0 HG13 ILE A 674 0.193 -0.344 2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -1.466 -2.916 4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.447 -2.082 5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -2.016 -1.227 4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 674 1.815 -1.736 1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.461 -1.220 2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 674 1.847 -2.877 2.686 1.00 0.00 H new ATOM 364 N GLU A 675 1.229 1.513 3.462 1.00 0.00 N ATOM 365 CA GLU A 675 2.314 2.221 2.828 1.00 0.00 C ATOM 366 C GLU A 675 2.977 3.135 3.843 1.00 0.00 C ATOM 367 O GLU A 675 4.174 3.409 3.762 1.00 0.00 O ATOM 368 CB GLU A 675 1.848 3.019 1.615 1.00 0.00 C ATOM 369 CG GLU A 675 0.886 4.129 1.949 1.00 0.00 C ATOM 370 CD GLU A 675 1.579 5.379 2.455 1.00 0.00 C ATOM 371 OE1 GLU A 675 2.487 5.878 1.760 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.211 5.859 3.549 1.00 0.00 O ATOM 0 H GLU A 675 0.291 1.783 3.165 1.00 0.00 H new ATOM 0 HA GLU A 675 3.033 1.486 2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 675 2.719 3.444 1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.373 2.341 0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 675 0.303 4.377 1.062 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.183 3.778 2.705 1.00 0.00 H new ATOM 379 N LYS A 676 2.186 3.595 4.810 1.00 0.00 N ATOM 380 CA LYS A 676 2.695 4.469 5.856 1.00 0.00 C ATOM 381 C LYS A 676 3.908 3.847 6.541 1.00 0.00 C ATOM 382 O LYS A 676 4.740 4.559 7.103 1.00 0.00 O ATOM 383 CB LYS A 676 1.603 4.760 6.887 1.00 0.00 C ATOM 384 CG LYS A 676 1.720 6.134 7.525 1.00 0.00 C ATOM 385 CD LYS A 676 1.279 6.113 8.980 1.00 0.00 C ATOM 386 CE LYS A 676 2.389 5.620 9.893 1.00 0.00 C ATOM 387 NZ LYS A 676 2.180 4.206 10.310 1.00 0.00 N ATOM 0 H LYS A 676 1.193 3.376 4.888 1.00 0.00 H new ATOM 0 HA LYS A 676 3.003 5.407 5.393 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.629 4.674 6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.641 4.001 7.669 1.00 0.00 H new ATOM 0 HG2 LYS A 676 2.752 6.479 7.462 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.111 6.847 6.970 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.975 7.115 9.283 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.406 5.469 9.087 1.00 0.00 H new ATOM 0 HE2 LYS A 676 3.347 5.709 9.380 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.440 6.255 10.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 2.695 4.025 11.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 1.165 4.034 10.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 2.534 3.569 9.568 1.00 0.00 H new ATOM 401 N THR A 677 4.020 2.518 6.486 1.00 0.00 N ATOM 402 CA THR A 677 5.159 1.844 7.105 1.00 0.00 C ATOM 403 C THR A 677 6.418 2.035 6.262 1.00 0.00 C ATOM 404 O THR A 677 7.536 1.888 6.755 1.00 0.00 O ATOM 405 CB THR A 677 4.882 0.349 7.306 1.00 0.00 C ATOM 406 OG1 THR A 677 3.577 0.015 6.871 1.00 0.00 O ATOM 407 CG2 THR A 677 5.008 -0.090 8.748 1.00 0.00 C ATOM 0 H THR A 677 3.350 1.899 6.029 1.00 0.00 H new ATOM 0 HA THR A 677 5.317 2.295 8.085 1.00 0.00 H new ATOM 0 HB THR A 677 5.638 -0.167 6.714 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.624 -0.400 5.985 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.800 -1.157 8.823 1.00 0.00 H new ATOM 0 HG22 THR A 677 6.020 0.108 9.102 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.295 0.462 9.360 1.00 0.00 H new ATOM 415 N LEU A 678 6.228 2.370 4.986 1.00 0.00 N ATOM 416 CA LEU A 678 7.348 2.584 4.078 1.00 0.00 C ATOM 417 C LEU A 678 8.055 3.905 4.378 1.00 0.00 C ATOM 418 O LEU A 678 9.203 4.103 3.981 1.00 0.00 O ATOM 419 CB LEU A 678 6.863 2.562 2.622 1.00 0.00 C ATOM 420 CG LEU A 678 6.320 3.893 2.090 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.430 4.698 1.432 1.00 0.00 C ATOM 422 CD2 LEU A 678 5.183 3.650 1.109 1.00 0.00 C ATOM 0 H LEU A 678 5.310 2.498 4.561 1.00 0.00 H new ATOM 0 HA LEU A 678 8.063 1.775 4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 678 7.690 2.246 1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.082 1.807 2.528 1.00 0.00 H new ATOM 0 HG LEU A 678 5.932 4.467 2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.025 5.639 1.060 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.213 4.902 2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.848 4.130 0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 678 4.809 4.606 0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.546 3.056 0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 678 4.377 3.114 1.611 1.00 0.00 H new ATOM 434 N LYS A 679 7.361 4.808 5.077 1.00 0.00 N ATOM 435 CA LYS A 679 7.923 6.113 5.428 1.00 0.00 C ATOM 436 C LYS A 679 9.394 6.002 5.825 1.00 0.00 C ATOM 437 O LYS A 679 10.189 6.903 5.558 1.00 0.00 O ATOM 438 CB LYS A 679 7.123 6.742 6.573 1.00 0.00 C ATOM 439 CG LYS A 679 7.247 5.988 7.887 1.00 0.00 C ATOM 440 CD LYS A 679 6.509 6.701 9.010 1.00 0.00 C ATOM 441 CE LYS A 679 7.193 6.485 10.351 1.00 0.00 C ATOM 442 NZ LYS A 679 7.195 7.721 11.180 1.00 0.00 N ATOM 0 H LYS A 679 6.409 4.658 5.410 1.00 0.00 H new ATOM 0 HA LYS A 679 7.858 6.750 4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 679 7.459 7.768 6.719 1.00 0.00 H new ATOM 0 HB3 LYS A 679 6.072 6.789 6.288 1.00 0.00 H new ATOM 0 HG2 LYS A 679 6.847 4.981 7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 679 8.300 5.884 8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 679 6.459 7.768 8.794 1.00 0.00 H new ATOM 0 HD3 LYS A 679 5.483 6.337 9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 679 6.686 5.686 10.892 1.00 0.00 H new ATOM 0 HE3 LYS A 679 8.219 6.157 10.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 7.670 7.531 12.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 7.701 8.477 10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 6.215 8.020 11.360 1.00 0.00 H new