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 Set 1.1: A 655 SER OG : rot 40:sc= -4.89! USER MOD Set 1.2: A 677 THR OG1 : rot 81:sc= 1.86 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 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 -2:sc= 1.09 USER MOD Single : A 667 LYS NZ :NH3+ 172:sc=0.000206 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 165:sc=-0.00615 (180deg=-0.353) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.280 2.398 7.537 1.00 0.00 N ATOM 32 CA TYR A 654 4.457 1.953 6.159 1.00 0.00 C ATOM 33 C TYR A 654 3.119 1.862 5.449 1.00 0.00 C ATOM 34 O TYR A 654 2.710 0.795 4.993 1.00 0.00 O ATOM 35 CB TYR A 654 5.146 0.591 6.129 1.00 0.00 C ATOM 36 CG TYR A 654 4.374 -0.504 6.838 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.207 -0.229 7.556 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.822 -1.820 6.801 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.522 -1.223 8.207 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.134 -2.825 7.451 1.00 0.00 C ATOM 41 CZ TYR A 654 2.984 -2.523 8.155 1.00 0.00 C ATOM 42 OH TYR A 654 2.298 -3.521 8.806 1.00 0.00 O ATOM 0 HA TYR A 654 5.080 2.684 5.643 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.303 0.297 5.091 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.131 0.683 6.587 1.00 0.00 H new ATOM 0 HD1 TYR A 654 2.838 0.785 7.599 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.723 -2.060 6.255 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.624 -0.989 8.759 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.493 -3.843 7.409 1.00 0.00 H new ATOM 0 HH TYR A 654 2.756 -4.376 8.668 1.00 0.00 H new ATOM 52 N SER A 655 2.449 2.992 5.357 1.00 0.00 N ATOM 53 CA SER A 655 1.163 3.069 4.691 1.00 0.00 C ATOM 54 C SER A 655 1.145 4.252 3.738 1.00 0.00 C ATOM 55 O SER A 655 0.097 4.659 3.238 1.00 0.00 O ATOM 56 CB SER A 655 0.045 3.150 5.715 1.00 0.00 C ATOM 57 OG SER A 655 -0.519 1.872 5.927 1.00 0.00 O ATOM 0 H SER A 655 2.777 3.879 5.739 1.00 0.00 H new ATOM 0 HA SER A 655 1.002 2.165 4.103 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.431 3.545 6.655 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.724 3.842 5.370 1.00 0.00 H new ATOM 0 HG SER A 655 0.193 1.199 5.941 1.00 0.00 H new ATOM 63 N ALA A 656 2.338 4.765 3.466 1.00 0.00 N ATOM 64 CA ALA A 656 2.516 5.868 2.542 1.00 0.00 C ATOM 65 C ALA A 656 3.308 5.379 1.360 1.00 0.00 C ATOM 66 O ALA A 656 2.914 5.549 0.206 1.00 0.00 O ATOM 67 CB ALA A 656 3.249 7.023 3.196 1.00 0.00 C ATOM 0 H ALA A 656 3.206 4.426 3.881 1.00 0.00 H new ATOM 0 HA ALA A 656 1.535 6.226 2.229 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.366 7.834 2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 656 2.677 7.378 4.053 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.232 6.689 3.529 1.00 0.00 H new ATOM 73 N GLN A 657 4.425 4.737 1.666 1.00 0.00 N ATOM 74 CA GLN A 657 5.267 4.186 0.632 1.00 0.00 C ATOM 75 C GLN A 657 4.746 2.804 0.258 1.00 0.00 C ATOM 76 O GLN A 657 5.026 2.285 -0.821 1.00 0.00 O ATOM 77 CB GLN A 657 6.724 4.107 1.092 1.00 0.00 C ATOM 78 CG GLN A 657 7.727 4.385 -0.015 1.00 0.00 C ATOM 79 CD GLN A 657 9.147 4.506 0.503 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.517 5.514 1.108 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.952 3.478 0.268 1.00 0.00 N ATOM 0 H GLN A 657 4.762 4.589 2.617 1.00 0.00 H new ATOM 0 HA GLN A 657 5.237 4.838 -0.241 1.00 0.00 H new ATOM 0 HB2 GLN A 657 6.880 4.821 1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.914 3.115 1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.680 3.584 -0.753 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.451 5.307 -0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.604 2.663 -0.237 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.919 3.503 0.592 1.00 0.00 H new ATOM 90 N TRP A 658 3.959 2.226 1.163 1.00 0.00 N ATOM 91 CA TRP A 658 3.357 0.926 0.941 1.00 0.00 C ATOM 92 C TRP A 658 2.102 1.102 0.109 1.00 0.00 C ATOM 93 O TRP A 658 1.791 0.281 -0.751 1.00 0.00 O ATOM 94 CB TRP A 658 3.008 0.268 2.273 1.00 0.00 C ATOM 95 CG TRP A 658 3.983 -0.784 2.697 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.694 -1.955 3.335 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.403 -0.762 2.517 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.848 -2.663 3.564 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.909 -1.951 3.070 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.296 0.146 1.940 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.266 -2.254 3.065 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.644 -0.156 1.936 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.117 -1.349 2.495 1.00 0.00 C ATOM 0 H TRP A 658 3.726 2.647 2.062 1.00 0.00 H new ATOM 0 HA TRP A 658 4.064 0.285 0.415 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.957 1.036 3.045 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.016 -0.177 2.199 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.703 -2.278 3.618 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.906 -3.570 4.026 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.938 1.067 1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.635 -3.173 3.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.343 0.539 1.495 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.176 -1.559 2.475 1.00 0.00 H new ATOM 114 N ALA A 659 1.395 2.199 0.358 1.00 0.00 N ATOM 115 CA ALA A 659 0.191 2.496 -0.388 1.00 0.00 C ATOM 116 C ALA A 659 0.565 2.849 -1.819 1.00 0.00 C ATOM 117 O ALA A 659 -0.158 2.518 -2.758 1.00 0.00 O ATOM 118 CB ALA A 659 -0.586 3.630 0.268 1.00 0.00 C ATOM 0 H ALA A 659 1.638 2.890 1.068 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.455 1.618 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.487 3.836 -0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.863 3.342 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.035 4.525 0.302 1.00 0.00 H new ATOM 124 N GLU A 660 1.720 3.504 -1.979 1.00 0.00 N ATOM 125 CA GLU A 660 2.204 3.876 -3.304 1.00 0.00 C ATOM 126 C GLU A 660 2.266 2.644 -4.195 1.00 0.00 C ATOM 127 O GLU A 660 2.097 2.726 -5.411 1.00 0.00 O ATOM 128 CB GLU A 660 3.581 4.551 -3.226 1.00 0.00 C ATOM 129 CG GLU A 660 4.757 3.589 -3.118 1.00 0.00 C ATOM 130 CD GLU A 660 5.615 3.567 -4.370 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.575 4.552 -5.136 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.328 2.563 -4.582 1.00 0.00 O ATOM 0 H GLU A 660 2.330 3.784 -1.211 1.00 0.00 H new ATOM 0 HA GLU A 660 1.507 4.595 -3.734 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.717 5.171 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.595 5.218 -2.364 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.374 3.871 -2.265 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.382 2.584 -2.922 1.00 0.00 H new ATOM 139 N TYR A 661 2.502 1.497 -3.564 1.00 0.00 N ATOM 140 CA TYR A 661 2.579 0.234 -4.276 1.00 0.00 C ATOM 141 C TYR A 661 1.202 -0.178 -4.755 1.00 0.00 C ATOM 142 O TYR A 661 0.969 -0.342 -5.950 1.00 0.00 O ATOM 143 CB TYR A 661 3.165 -0.844 -3.365 1.00 0.00 C ATOM 144 CG TYR A 661 4.660 -0.746 -3.245 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.432 -0.593 -4.378 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.297 -0.792 -2.011 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.798 -0.491 -4.304 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.673 -0.686 -1.918 1.00 0.00 C ATOM 149 CZ TYR A 661 7.421 -0.535 -3.071 1.00 0.00 C ATOM 150 OH TYR A 661 8.790 -0.420 -2.990 1.00 0.00 O ATOM 0 H TYR A 661 2.643 1.421 -2.557 1.00 0.00 H new ATOM 0 HA TYR A 661 3.229 0.355 -5.142 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.718 -0.760 -2.374 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.899 -1.827 -3.753 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.951 -0.553 -5.344 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.710 -0.912 -1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.383 -0.377 -5.204 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.158 -0.721 -0.954 1.00 0.00 H new ATOM 0 HH TYR A 661 9.067 -0.470 -2.051 1.00 0.00 H new ATOM 160 N TYR A 662 0.293 -0.325 -3.810 1.00 0.00 N ATOM 161 CA TYR A 662 -1.073 -0.700 -4.118 1.00 0.00 C ATOM 162 C TYR A 662 -1.732 0.362 -4.981 1.00 0.00 C ATOM 163 O TYR A 662 -2.703 0.091 -5.680 1.00 0.00 O ATOM 164 CB TYR A 662 -1.843 -0.915 -2.822 1.00 0.00 C ATOM 165 CG TYR A 662 -1.073 -1.768 -1.850 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.898 -3.126 -2.078 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.494 -1.209 -0.726 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.165 -3.902 -1.204 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.236 -1.972 0.156 1.00 0.00 C ATOM 170 CZ TYR A 662 0.400 -3.323 -0.086 1.00 0.00 C ATOM 171 OH TYR A 662 1.132 -4.091 0.789 1.00 0.00 O ATOM 0 H TYR A 662 0.478 -0.189 -2.816 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.076 -1.632 -4.683 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.062 0.050 -2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.800 -1.388 -3.042 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.342 -3.581 -2.951 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.617 -0.153 -0.537 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.034 -4.957 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.678 -1.519 1.031 1.00 0.00 H new ATOM 0 HH TYR A 662 1.460 -3.529 1.522 1.00 0.00 H new ATOM 181 N ARG A 663 -1.185 1.572 -4.943 1.00 0.00 N ATOM 182 CA ARG A 663 -1.721 2.660 -5.740 1.00 0.00 C ATOM 183 C ARG A 663 -1.386 2.476 -7.215 1.00 0.00 C ATOM 184 O ARG A 663 -1.884 3.211 -8.067 1.00 0.00 O ATOM 185 CB ARG A 663 -1.190 4.009 -5.246 1.00 0.00 C ATOM 186 CG ARG A 663 -2.282 5.029 -4.965 1.00 0.00 C ATOM 187 CD ARG A 663 -2.630 5.082 -3.486 1.00 0.00 C ATOM 188 NE ARG A 663 -2.464 6.424 -2.932 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.294 6.929 -2.546 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.184 6.208 -2.651 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.233 8.159 -2.054 1.00 0.00 N ATOM 0 H ARG A 663 -0.377 1.819 -4.372 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.805 2.648 -5.628 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.610 3.850 -4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.508 4.416 -5.992 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -1.955 6.014 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.173 4.777 -5.540 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.660 4.756 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.997 4.383 -2.939 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.294 7.009 -2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.224 5.262 -3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.709 6.601 -2.354 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -2.082 8.718 -1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.337 8.546 -1.758 1.00 0.00 H new ATOM 205 N SER A 664 -0.537 1.496 -7.519 1.00 0.00 N ATOM 206 CA SER A 664 -0.152 1.237 -8.896 1.00 0.00 C ATOM 207 C SER A 664 0.345 -0.192 -9.095 1.00 0.00 C ATOM 208 O SER A 664 0.990 -0.500 -10.097 1.00 0.00 O ATOM 209 CB SER A 664 0.899 2.241 -9.338 1.00 0.00 C ATOM 210 OG SER A 664 1.492 1.863 -10.569 1.00 0.00 O ATOM 0 H SER A 664 -0.108 0.875 -6.833 1.00 0.00 H new ATOM 0 HA SER A 664 -1.040 1.352 -9.517 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.443 3.226 -9.440 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.670 2.324 -8.572 1.00 0.00 H new ATOM 0 HG SER A 664 1.112 1.010 -10.867 1.00 0.00 H new ATOM 216 N VAL A 665 0.018 -1.068 -8.152 1.00 0.00 N ATOM 217 CA VAL A 665 0.406 -2.467 -8.248 1.00 0.00 C ATOM 218 C VAL A 665 -0.830 -3.345 -8.434 1.00 0.00 C ATOM 219 O VAL A 665 -0.721 -4.535 -8.728 1.00 0.00 O ATOM 220 CB VAL A 665 1.216 -2.937 -7.012 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.316 -3.199 -5.810 1.00 0.00 C ATOM 222 CG2 VAL A 665 2.030 -4.175 -7.355 1.00 0.00 C ATOM 0 H VAL A 665 -0.514 -0.833 -7.314 1.00 0.00 H new ATOM 0 HA VAL A 665 1.056 -2.565 -9.118 1.00 0.00 H new ATOM 0 HB VAL A 665 1.897 -2.132 -6.736 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.923 -3.526 -4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.212 -2.283 -5.544 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.407 -3.975 -6.059 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.594 -4.494 -6.478 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.360 -4.976 -7.667 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.721 -3.943 -8.166 1.00 0.00 H new ATOM 232 N GLY A 666 -2.012 -2.741 -8.270 1.00 0.00 N ATOM 233 CA GLY A 666 -3.249 -3.481 -8.436 1.00 0.00 C ATOM 234 C GLY A 666 -4.098 -3.490 -7.181 1.00 0.00 C ATOM 235 O GLY A 666 -4.764 -4.482 -6.885 1.00 0.00 O ATOM 0 H GLY A 666 -2.129 -1.757 -8.026 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.822 -3.044 -9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.018 -4.507 -8.721 1.00 0.00 H new ATOM 239 N LYS A 667 -4.077 -2.386 -6.441 1.00 0.00 N ATOM 240 CA LYS A 667 -4.854 -2.284 -5.211 1.00 0.00 C ATOM 241 C LYS A 667 -4.992 -0.832 -4.757 1.00 0.00 C ATOM 242 O LYS A 667 -4.854 -0.533 -3.573 1.00 0.00 O ATOM 243 CB LYS A 667 -4.194 -3.110 -4.103 1.00 0.00 C ATOM 244 CG LYS A 667 -4.539 -4.590 -4.151 1.00 0.00 C ATOM 245 CD LYS A 667 -3.395 -5.412 -4.725 1.00 0.00 C ATOM 246 CE LYS A 667 -3.906 -6.654 -5.438 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.089 -6.979 -6.639 1.00 0.00 N ATOM 0 H LYS A 667 -3.534 -1.554 -6.670 1.00 0.00 H new ATOM 0 HA LYS A 667 -5.852 -2.674 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.112 -2.996 -4.174 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.494 -2.708 -3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -4.773 -4.943 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -5.433 -4.737 -4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.820 -4.802 -5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.717 -5.704 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.892 -7.499 -4.750 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.944 -6.501 -5.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.382 -7.902 -7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.230 -6.246 -7.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.084 -7.016 -6.375 1.00 0.00 H new ATOM 261 N ILE A 668 -5.270 0.069 -5.699 1.00 0.00 N ATOM 262 CA ILE A 668 -5.433 1.487 -5.372 1.00 0.00 C ATOM 263 C ILE A 668 -6.493 1.656 -4.300 1.00 0.00 C ATOM 264 O ILE A 668 -6.236 2.191 -3.223 1.00 0.00 O ATOM 265 CB ILE A 668 -5.842 2.315 -6.609 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.627 2.587 -7.489 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.499 3.631 -6.200 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.094 1.353 -8.179 1.00 0.00 C ATOM 0 H ILE A 668 -5.386 -0.154 -6.687 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.470 1.849 -5.013 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.570 1.734 -7.176 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.893 3.329 -8.242 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.836 3.022 -6.878 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.776 4.192 -7.092 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.392 3.424 -5.610 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.799 4.218 -5.605 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.230 1.621 -8.788 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.797 0.618 -7.431 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.870 0.929 -8.817 1.00 0.00 H new ATOM 280 N GLU A 669 -7.685 1.183 -4.615 1.00 0.00 N ATOM 281 CA GLU A 669 -8.809 1.256 -3.703 1.00 0.00 C ATOM 282 C GLU A 669 -8.419 0.706 -2.339 1.00 0.00 C ATOM 283 O GLU A 669 -8.863 1.203 -1.304 1.00 0.00 O ATOM 284 CB GLU A 669 -9.975 0.475 -4.295 1.00 0.00 C ATOM 285 CG GLU A 669 -11.326 1.143 -4.096 1.00 0.00 C ATOM 286 CD GLU A 669 -12.470 0.321 -4.656 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.304 -0.909 -4.798 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.534 0.907 -4.950 1.00 0.00 O ATOM 0 H GLU A 669 -7.900 0.739 -5.508 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.108 2.295 -3.566 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.803 0.336 -5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.001 -0.517 -3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.491 1.311 -3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.318 2.122 -4.576 1.00 0.00 H new ATOM 295 N GLU A 670 -7.557 -0.302 -2.348 1.00 0.00 N ATOM 296 CA GLU A 670 -7.072 -0.895 -1.113 1.00 0.00 C ATOM 297 C GLU A 670 -5.956 -0.036 -0.547 1.00 0.00 C ATOM 298 O GLU A 670 -5.759 0.018 0.667 1.00 0.00 O ATOM 299 CB GLU A 670 -6.580 -2.323 -1.353 1.00 0.00 C ATOM 300 CG GLU A 670 -6.925 -3.283 -0.227 1.00 0.00 C ATOM 301 CD GLU A 670 -7.040 -4.720 -0.700 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.014 -5.284 -1.135 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.154 -5.278 -0.635 1.00 0.00 O ATOM 0 H GLU A 670 -7.181 -0.724 -3.197 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.891 -0.941 -0.395 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.012 -2.696 -2.282 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.498 -2.308 -1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.160 -3.219 0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.867 -2.978 0.230 1.00 0.00 H new ATOM 310 N ALA A 671 -5.239 0.667 -1.428 1.00 0.00 N ATOM 311 CA ALA A 671 -4.173 1.544 -0.985 1.00 0.00 C ATOM 312 C ALA A 671 -4.755 2.632 -0.100 1.00 0.00 C ATOM 313 O ALA A 671 -4.129 3.058 0.870 1.00 0.00 O ATOM 314 CB ALA A 671 -3.425 2.132 -2.166 1.00 0.00 C ATOM 0 H ALA A 671 -5.381 0.641 -2.438 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.451 0.968 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.631 2.786 -1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.991 1.327 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.115 2.706 -2.784 1.00 0.00 H new ATOM 320 N GLU A 672 -5.982 3.047 -0.411 1.00 0.00 N ATOM 321 CA GLU A 672 -6.657 4.047 0.400 1.00 0.00 C ATOM 322 C GLU A 672 -6.883 3.479 1.794 1.00 0.00 C ATOM 323 O GLU A 672 -7.039 4.218 2.767 1.00 0.00 O ATOM 324 CB GLU A 672 -7.985 4.459 -0.240 1.00 0.00 C ATOM 325 CG GLU A 672 -7.863 4.823 -1.714 1.00 0.00 C ATOM 326 CD GLU A 672 -9.180 5.275 -2.313 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.236 4.779 -1.867 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.156 6.127 -3.226 1.00 0.00 O ATOM 0 H GLU A 672 -6.520 2.709 -1.209 1.00 0.00 H new ATOM 0 HA GLU A 672 -6.035 4.940 0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.699 3.642 -0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.392 5.311 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.124 5.616 -1.829 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.493 3.960 -2.268 1.00 0.00 H new ATOM 335 N ALA A 673 -6.855 2.150 1.883 1.00 0.00 N ATOM 336 CA ALA A 673 -7.005 1.463 3.151 1.00 0.00 C ATOM 337 C ALA A 673 -5.657 1.399 3.845 1.00 0.00 C ATOM 338 O ALA A 673 -5.571 1.398 5.073 1.00 0.00 O ATOM 339 CB ALA A 673 -7.579 0.069 2.946 1.00 0.00 C ATOM 0 H ALA A 673 -6.729 1.530 1.083 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.704 2.015 3.779 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.683 -0.427 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.557 0.144 2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.910 -0.510 2.310 1.00 0.00 H new ATOM 345 N ILE A 674 -4.601 1.376 3.037 1.00 0.00 N ATOM 346 CA ILE A 674 -3.249 1.347 3.555 1.00 0.00 C ATOM 347 C ILE A 674 -2.954 2.647 4.278 1.00 0.00 C ATOM 348 O ILE A 674 -2.549 2.642 5.430 1.00 0.00 O ATOM 349 CB ILE A 674 -2.217 1.132 2.423 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.967 -0.351 2.217 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.904 1.836 2.722 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.787 -0.941 1.108 1.00 0.00 C ATOM 0 H ILE A 674 -4.663 1.377 2.019 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.168 0.511 4.249 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.633 1.563 1.512 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.910 -0.508 2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.186 -0.882 3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.204 1.662 1.905 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.081 2.906 2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.484 1.445 3.649 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.561 -2.003 1.013 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.846 -0.814 1.332 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.551 -0.435 0.172 1.00 0.00 H new ATOM 364 N GLU A 675 -3.171 3.766 3.596 1.00 0.00 N ATOM 365 CA GLU A 675 -2.923 5.073 4.199 1.00 0.00 C ATOM 366 C GLU A 675 -3.528 5.163 5.598 1.00 0.00 C ATOM 367 O GLU A 675 -3.106 5.985 6.398 1.00 0.00 O ATOM 368 CB GLU A 675 -3.450 6.218 3.317 1.00 0.00 C ATOM 369 CG GLU A 675 -4.419 5.784 2.229 1.00 0.00 C ATOM 370 CD GLU A 675 -5.337 6.906 1.785 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.929 7.694 0.904 1.00 0.00 O ATOM 372 OE2 GLU A 675 -6.463 6.999 2.318 1.00 0.00 O ATOM 0 H GLU A 675 -3.514 3.797 2.636 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.842 5.182 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -3.944 6.952 3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -2.602 6.720 2.851 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -3.856 5.419 1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -5.020 4.951 2.594 1.00 0.00 H new ATOM 379 N LYS A 676 -4.510 4.320 5.905 1.00 0.00 N ATOM 380 CA LYS A 676 -5.115 4.348 7.235 1.00 0.00 C ATOM 381 C LYS A 676 -4.270 3.577 8.248 1.00 0.00 C ATOM 382 O LYS A 676 -4.563 3.593 9.444 1.00 0.00 O ATOM 383 CB LYS A 676 -6.542 3.793 7.190 1.00 0.00 C ATOM 384 CG LYS A 676 -7.612 4.850 7.406 1.00 0.00 C ATOM 385 CD LYS A 676 -7.789 5.169 8.882 1.00 0.00 C ATOM 386 CE LYS A 676 -9.253 5.382 9.233 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.493 5.276 10.699 1.00 0.00 N ATOM 0 H LYS A 676 -4.897 3.624 5.268 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.157 5.388 7.559 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.706 3.313 6.225 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.647 3.021 7.952 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.343 5.758 6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.558 4.502 6.992 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -7.384 4.354 9.483 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -7.219 6.064 9.133 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.571 6.364 8.883 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.863 4.645 8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.503 5.427 10.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -9.213 4.330 11.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.931 5.996 11.196 1.00 0.00 H new ATOM 401 N THR A 677 -3.211 2.921 7.779 1.00 0.00 N ATOM 402 CA THR A 677 -2.331 2.180 8.673 1.00 0.00 C ATOM 403 C THR A 677 -1.156 3.047 9.100 1.00 0.00 C ATOM 404 O THR A 677 -0.561 2.808 10.150 1.00 0.00 O ATOM 405 CB THR A 677 -1.823 0.885 8.024 1.00 0.00 C ATOM 406 OG1 THR A 677 -2.451 0.660 6.774 1.00 0.00 O ATOM 407 CG2 THR A 677 -2.063 -0.340 8.879 1.00 0.00 C ATOM 0 H THR A 677 -2.945 2.888 6.795 1.00 0.00 H new ATOM 0 HA THR A 677 -2.913 1.906 9.553 1.00 0.00 H new ATOM 0 HB THR A 677 -0.749 1.029 7.902 1.00 0.00 H new ATOM 0 HG1 THR A 677 -2.009 1.198 6.084 1.00 0.00 H new ATOM 0 HG21 THR A 677 -1.682 -1.223 8.365 1.00 0.00 H new ATOM 0 HG22 THR A 677 -1.548 -0.225 9.833 1.00 0.00 H new ATOM 0 HG23 THR A 677 -3.132 -0.457 9.056 1.00 0.00 H new ATOM 415 N LEU A 678 -0.822 4.066 8.303 1.00 0.00 N ATOM 416 CA LEU A 678 0.281 4.939 8.670 1.00 0.00 C ATOM 417 C LEU A 678 -0.109 5.782 9.877 1.00 0.00 C ATOM 418 O LEU A 678 0.753 6.326 10.568 1.00 0.00 O ATOM 419 CB LEU A 678 0.797 5.795 7.484 1.00 0.00 C ATOM 420 CG LEU A 678 -0.077 6.942 6.946 1.00 0.00 C ATOM 421 CD1 LEU A 678 -0.413 6.687 5.482 1.00 0.00 C ATOM 422 CD2 LEU A 678 -1.343 7.144 7.760 1.00 0.00 C ATOM 0 H LEU A 678 -1.288 4.298 7.426 1.00 0.00 H new ATOM 0 HA LEU A 678 1.128 4.312 8.949 1.00 0.00 H new ATOM 0 HB2 LEU A 678 1.754 6.224 7.782 1.00 0.00 H new ATOM 0 HB3 LEU A 678 0.996 5.118 6.654 1.00 0.00 H new ATOM 0 HG LEU A 678 0.498 7.864 7.035 1.00 0.00 H new ATOM 0 HD11 LEU A 678 -1.032 7.501 5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 678 0.508 6.632 4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.956 5.746 5.392 1.00 0.00 H new ATOM 0 HD21 LEU A 678 -1.921 7.965 7.336 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -1.939 6.232 7.738 1.00 0.00 H new ATOM 0 HD23 LEU A 678 -1.079 7.381 8.791 1.00 0.00 H new ATOM 434 N LYS A 679 -1.417 5.851 10.160 1.00 0.00 N ATOM 435 CA LYS A 679 -1.888 6.587 11.321 1.00 0.00 C ATOM 436 C LYS A 679 -1.379 5.905 12.588 1.00 0.00 C ATOM 437 O LYS A 679 -1.318 6.514 13.657 1.00 0.00 O ATOM 438 CB LYS A 679 -3.417 6.651 11.332 1.00 0.00 C ATOM 439 CG LYS A 679 -3.980 7.881 10.638 1.00 0.00 C ATOM 440 CD LYS A 679 -5.305 7.580 9.959 1.00 0.00 C ATOM 441 CE LYS A 679 -5.784 8.756 9.125 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.265 8.756 8.962 1.00 0.00 N ATOM 0 H LYS A 679 -2.151 5.411 9.605 1.00 0.00 H new ATOM 0 HA LYS A 679 -1.506 7.607 11.278 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -3.813 5.758 10.848 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.766 6.635 12.365 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.117 8.680 11.366 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.265 8.242 9.899 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -5.198 6.701 9.323 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.054 7.338 10.713 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -5.471 9.687 9.597 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.311 8.722 8.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.576 9.686 8.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.539 8.022 8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.715 8.560 9.879 1.00 0.00 H new