USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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 -104:sc= -0.59! USER MOD Set 1.2: A 677 THR OG1 : rot 180:sc= -0.727! USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.41) 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 -57:sc= 1.07 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.476 2.973 7.380 1.00 0.00 N ATOM 32 CA TYR A 654 4.905 2.556 6.048 1.00 0.00 C ATOM 33 C TYR A 654 3.760 2.605 5.038 1.00 0.00 C ATOM 34 O TYR A 654 3.981 2.451 3.838 1.00 0.00 O ATOM 35 CB TYR A 654 5.499 1.141 6.097 1.00 0.00 C ATOM 36 CG TYR A 654 4.537 0.055 6.555 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.351 0.360 7.224 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.825 -1.288 6.325 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.495 -0.629 7.643 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.964 -2.285 6.743 1.00 0.00 C ATOM 41 CZ TYR A 654 2.801 -1.950 7.402 1.00 0.00 C ATOM 42 OH TYR A 654 1.942 -2.941 7.822 1.00 0.00 O ATOM 0 HA TYR A 654 5.670 3.259 5.718 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.868 0.884 5.104 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.360 1.148 6.765 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.101 1.393 7.416 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.737 -1.555 5.811 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.583 -0.371 8.161 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.201 -3.322 6.554 1.00 0.00 H new ATOM 0 HH TYR A 654 2.305 -3.816 7.572 1.00 0.00 H new ATOM 52 N SER A 655 2.540 2.822 5.525 1.00 0.00 N ATOM 53 CA SER A 655 1.366 2.888 4.660 1.00 0.00 C ATOM 54 C SER A 655 1.582 3.827 3.480 1.00 0.00 C ATOM 55 O SER A 655 0.940 3.682 2.444 1.00 0.00 O ATOM 56 CB SER A 655 0.150 3.339 5.465 1.00 0.00 C ATOM 57 OG SER A 655 -0.232 2.354 6.403 1.00 0.00 O ATOM 0 H SER A 655 2.339 2.955 6.516 1.00 0.00 H new ATOM 0 HA SER A 655 1.194 1.888 4.262 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.378 4.270 5.983 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.681 3.545 4.790 1.00 0.00 H new ATOM 0 HG SER A 655 -1.032 1.888 6.081 1.00 0.00 H new ATOM 63 N ALA A 656 2.481 4.788 3.634 1.00 0.00 N ATOM 64 CA ALA A 656 2.752 5.733 2.564 1.00 0.00 C ATOM 65 C ALA A 656 3.435 5.051 1.401 1.00 0.00 C ATOM 66 O ALA A 656 2.883 4.963 0.303 1.00 0.00 O ATOM 67 CB ALA A 656 3.608 6.886 3.062 1.00 0.00 C ATOM 0 H ALA A 656 3.030 4.932 4.481 1.00 0.00 H new ATOM 0 HA ALA A 656 1.795 6.129 2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.797 7.579 2.242 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.086 7.407 3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.556 6.500 3.436 1.00 0.00 H new ATOM 73 N GLN A 657 4.638 4.565 1.645 1.00 0.00 N ATOM 74 CA GLN A 657 5.387 3.885 0.604 1.00 0.00 C ATOM 75 C GLN A 657 4.733 2.552 0.284 1.00 0.00 C ATOM 76 O GLN A 657 4.921 1.998 -0.798 1.00 0.00 O ATOM 77 CB GLN A 657 6.855 3.666 0.998 1.00 0.00 C ATOM 78 CG GLN A 657 7.255 4.335 2.298 1.00 0.00 C ATOM 79 CD GLN A 657 8.759 4.403 2.484 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.503 3.610 1.910 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.211 5.357 3.290 1.00 0.00 N ATOM 0 H GLN A 657 5.114 4.627 2.545 1.00 0.00 H new ATOM 0 HA GLN A 657 5.376 4.524 -0.279 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.042 2.595 1.081 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.494 4.040 0.198 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.844 5.344 2.324 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.814 3.790 3.133 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.556 5.993 3.745 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.213 5.454 3.454 1.00 0.00 H new ATOM 90 N TRP A 658 3.958 2.034 1.233 1.00 0.00 N ATOM 91 CA TRP A 658 3.281 0.768 1.033 1.00 0.00 C ATOM 92 C TRP A 658 2.027 0.974 0.208 1.00 0.00 C ATOM 93 O TRP A 658 1.711 0.165 -0.662 1.00 0.00 O ATOM 94 CB TRP A 658 2.932 0.107 2.369 1.00 0.00 C ATOM 95 CG TRP A 658 3.928 -0.926 2.803 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.699 -1.972 3.650 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.306 -1.017 2.417 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.846 -2.708 3.812 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.846 -2.141 3.066 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.137 -0.259 1.585 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.175 -2.523 2.910 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.456 -0.641 1.432 1.00 0.00 C ATOM 103 CH2 TRP A 658 7.963 -1.764 2.091 1.00 0.00 C ATOM 0 H TRP A 658 3.788 2.471 2.139 1.00 0.00 H new ATOM 0 HA TRP A 658 3.958 0.103 0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.860 0.876 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.949 -0.358 2.290 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.753 -2.189 4.124 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.939 -3.541 4.393 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.754 0.610 1.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.570 -3.390 3.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.106 -0.062 0.793 1.00 0.00 H new ATOM 0 HH2 TRP A 658 8.998 -2.038 1.950 1.00 0.00 H new ATOM 114 N ALA A 659 1.326 2.073 0.458 1.00 0.00 N ATOM 115 CA ALA A 659 0.126 2.364 -0.302 1.00 0.00 C ATOM 116 C ALA A 659 0.511 2.775 -1.714 1.00 0.00 C ATOM 117 O ALA A 659 -0.211 2.495 -2.669 1.00 0.00 O ATOM 118 CB ALA A 659 -0.703 3.447 0.371 1.00 0.00 C ATOM 0 H ALA A 659 1.565 2.764 1.169 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.490 1.466 -0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.596 3.643 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.995 3.115 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.113 4.360 0.451 1.00 0.00 H new ATOM 124 N GLU A 660 1.675 3.422 -1.843 1.00 0.00 N ATOM 125 CA GLU A 660 2.163 3.842 -3.151 1.00 0.00 C ATOM 126 C GLU A 660 2.211 2.644 -4.086 1.00 0.00 C ATOM 127 O GLU A 660 2.043 2.774 -5.299 1.00 0.00 O ATOM 128 CB GLU A 660 3.547 4.499 -3.048 1.00 0.00 C ATOM 129 CG GLU A 660 4.715 3.521 -2.967 1.00 0.00 C ATOM 130 CD GLU A 660 5.625 3.589 -4.178 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.606 4.622 -4.880 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.359 2.610 -4.424 1.00 0.00 O ATOM 0 H GLU A 660 2.287 3.662 -1.063 1.00 0.00 H new ATOM 0 HA GLU A 660 1.476 4.587 -3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.692 5.145 -3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.565 5.139 -2.166 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.297 3.731 -2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.327 2.507 -2.866 1.00 0.00 H new ATOM 139 N TYR A 661 2.429 1.471 -3.501 1.00 0.00 N ATOM 140 CA TYR A 661 2.484 0.239 -4.264 1.00 0.00 C ATOM 141 C TYR A 661 1.100 -0.123 -4.761 1.00 0.00 C ATOM 142 O TYR A 661 0.844 -0.166 -5.962 1.00 0.00 O ATOM 143 CB TYR A 661 3.046 -0.886 -3.400 1.00 0.00 C ATOM 144 CG TYR A 661 4.544 -0.831 -3.286 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.317 -0.698 -4.424 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.183 -0.898 -2.055 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.685 -0.635 -4.351 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.560 -0.831 -1.967 1.00 0.00 C ATOM 149 CZ TYR A 661 7.309 -0.700 -3.122 1.00 0.00 C ATOM 150 OH TYR A 661 8.681 -0.632 -3.046 1.00 0.00 O ATOM 0 H TYR A 661 2.570 1.352 -2.498 1.00 0.00 H new ATOM 0 HA TYR A 661 3.140 0.382 -5.123 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.607 -0.829 -2.404 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.752 -1.846 -3.823 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.835 -0.643 -5.389 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.596 -1.004 -1.155 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.272 -0.535 -5.252 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.047 -0.881 -1.004 1.00 0.00 H new ATOM 0 HH TYR A 661 8.960 -0.691 -2.108 1.00 0.00 H new ATOM 160 N TYR A 662 0.206 -0.362 -3.817 1.00 0.00 N ATOM 161 CA TYR A 662 -1.168 -0.706 -4.133 1.00 0.00 C ATOM 162 C TYR A 662 -1.830 0.402 -4.936 1.00 0.00 C ATOM 163 O TYR A 662 -2.833 0.176 -5.609 1.00 0.00 O ATOM 164 CB TYR A 662 -1.929 -0.983 -2.843 1.00 0.00 C ATOM 165 CG TYR A 662 -1.153 -1.886 -1.922 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.067 -3.250 -2.159 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.477 -1.364 -0.836 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.329 -4.069 -1.329 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.258 -2.168 0.003 1.00 0.00 C ATOM 170 CZ TYR A 662 0.332 -3.523 -0.246 1.00 0.00 C ATOM 171 OH TYR A 662 1.071 -4.334 0.585 1.00 0.00 O ATOM 0 H TYR A 662 0.410 -0.323 -2.818 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.181 -1.606 -4.748 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.141 -0.042 -2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.889 -1.442 -3.078 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.585 -3.677 -3.005 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.527 -0.303 -0.642 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.269 -5.129 -1.525 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.774 -1.742 0.851 1.00 0.00 H new ATOM 0 HH TYR A 662 1.473 -3.794 1.297 1.00 0.00 H new ATOM 181 N ARG A 663 -1.248 1.598 -4.887 1.00 0.00 N ATOM 182 CA ARG A 663 -1.780 2.720 -5.639 1.00 0.00 C ATOM 183 C ARG A 663 -1.382 2.620 -7.108 1.00 0.00 C ATOM 184 O ARG A 663 -1.789 3.442 -7.929 1.00 0.00 O ATOM 185 CB ARG A 663 -1.297 4.050 -5.053 1.00 0.00 C ATOM 186 CG ARG A 663 -2.402 4.862 -4.394 1.00 0.00 C ATOM 187 CD ARG A 663 -2.163 5.025 -2.902 1.00 0.00 C ATOM 188 NE ARG A 663 -1.217 6.100 -2.613 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.538 7.391 -2.619 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.778 7.773 -2.897 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.616 8.305 -2.345 1.00 0.00 N ATOM 0 H ARG A 663 -0.415 1.809 -4.338 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.867 2.685 -5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.516 3.852 -4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.845 4.644 -5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.462 5.844 -4.863 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.362 4.372 -4.558 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.110 5.232 -2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.785 4.089 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.254 5.846 -2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.491 7.075 -3.108 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.018 8.764 -2.900 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.339 8.018 -2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.862 9.295 -2.350 1.00 0.00 H new ATOM 205 N SER A 664 -0.584 1.606 -7.436 1.00 0.00 N ATOM 206 CA SER A 664 -0.141 1.404 -8.805 1.00 0.00 C ATOM 207 C SER A 664 0.331 -0.029 -9.034 1.00 0.00 C ATOM 208 O SER A 664 1.063 -0.308 -9.982 1.00 0.00 O ATOM 209 CB SER A 664 0.959 2.395 -9.146 1.00 0.00 C ATOM 210 OG SER A 664 1.596 2.062 -10.368 1.00 0.00 O ATOM 0 H SER A 664 -0.234 0.916 -6.771 1.00 0.00 H new ATOM 0 HA SER A 664 -0.990 1.576 -9.467 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.538 3.398 -9.215 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.696 2.413 -8.343 1.00 0.00 H new ATOM 0 HG SER A 664 1.960 1.154 -10.311 1.00 0.00 H new ATOM 216 N VAL A 665 -0.118 -0.940 -8.175 1.00 0.00 N ATOM 217 CA VAL A 665 0.233 -2.345 -8.304 1.00 0.00 C ATOM 218 C VAL A 665 -1.008 -3.164 -8.655 1.00 0.00 C ATOM 219 O VAL A 665 -0.907 -4.332 -9.031 1.00 0.00 O ATOM 220 CB VAL A 665 0.901 -2.903 -7.020 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.132 -3.356 -5.994 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.846 -4.044 -7.368 1.00 0.00 C ATOM 0 H VAL A 665 -0.725 -0.727 -7.384 1.00 0.00 H new ATOM 0 HA VAL A 665 0.963 -2.428 -9.109 1.00 0.00 H new ATOM 0 HB VAL A 665 1.475 -2.094 -6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.377 -3.740 -5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.760 -2.511 -5.712 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.753 -4.142 -6.425 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.307 -4.425 -6.457 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.287 -4.844 -7.854 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.621 -3.681 -8.043 1.00 0.00 H new ATOM 232 N GLY A 666 -2.182 -2.534 -8.540 1.00 0.00 N ATOM 233 CA GLY A 666 -3.419 -3.218 -8.864 1.00 0.00 C ATOM 234 C GLY A 666 -4.422 -3.204 -7.727 1.00 0.00 C ATOM 235 O GLY A 666 -5.118 -4.194 -7.501 1.00 0.00 O ATOM 0 H GLY A 666 -2.292 -1.569 -8.230 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.867 -2.751 -9.741 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.197 -4.251 -9.132 1.00 0.00 H new ATOM 239 N LYS A 667 -4.509 -2.086 -7.011 1.00 0.00 N ATOM 240 CA LYS A 667 -5.450 -1.973 -5.900 1.00 0.00 C ATOM 241 C LYS A 667 -5.389 -0.595 -5.240 1.00 0.00 C ATOM 242 O LYS A 667 -5.251 -0.489 -4.022 1.00 0.00 O ATOM 243 CB LYS A 667 -5.178 -3.063 -4.859 1.00 0.00 C ATOM 244 CG LYS A 667 -3.699 -3.296 -4.587 1.00 0.00 C ATOM 245 CD LYS A 667 -3.243 -4.655 -5.100 1.00 0.00 C ATOM 246 CE LYS A 667 -3.064 -5.650 -3.964 1.00 0.00 C ATOM 247 NZ LYS A 667 -4.213 -6.592 -3.866 1.00 0.00 N ATOM 0 H LYS A 667 -3.945 -1.253 -7.178 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.452 -2.103 -6.308 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.671 -2.792 -3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.627 -3.997 -5.198 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.112 -2.511 -5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.510 -3.229 -3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.974 -5.041 -5.810 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.302 -4.544 -5.639 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.144 -6.214 -4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -2.955 -5.111 -3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -4.053 -7.254 -3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -5.088 -6.056 -3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -4.302 -7.125 -4.755 1.00 0.00 H new ATOM 261 N ILE A 668 -5.508 0.460 -6.046 1.00 0.00 N ATOM 262 CA ILE A 668 -5.483 1.827 -5.522 1.00 0.00 C ATOM 263 C ILE A 668 -6.519 1.983 -4.425 1.00 0.00 C ATOM 264 O ILE A 668 -6.217 2.426 -3.318 1.00 0.00 O ATOM 265 CB ILE A 668 -5.767 2.868 -6.627 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.533 3.060 -7.494 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.201 4.202 -6.026 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.049 1.784 -8.138 1.00 0.00 C ATOM 0 H ILE A 668 -5.622 0.396 -7.058 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.483 2.004 -5.126 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.583 2.494 -7.245 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.755 3.790 -8.273 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.731 3.478 -6.885 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.394 4.916 -6.827 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.109 4.059 -5.440 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.410 4.585 -5.381 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.166 1.993 -8.742 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.796 1.059 -7.364 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.835 1.376 -8.774 1.00 0.00 H new ATOM 280 N GLU A 669 -7.741 1.601 -4.750 1.00 0.00 N ATOM 281 CA GLU A 669 -8.842 1.675 -3.812 1.00 0.00 C ATOM 282 C GLU A 669 -8.460 1.002 -2.502 1.00 0.00 C ATOM 283 O GLU A 669 -8.818 1.469 -1.421 1.00 0.00 O ATOM 284 CB GLU A 669 -10.065 1.010 -4.432 1.00 0.00 C ATOM 285 CG GLU A 669 -11.365 1.757 -4.181 1.00 0.00 C ATOM 286 CD GLU A 669 -12.496 1.272 -5.065 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.562 0.053 -5.329 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.315 2.111 -5.495 1.00 0.00 O ATOM 0 H GLU A 669 -7.995 1.233 -5.667 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.076 2.717 -3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.911 0.919 -5.507 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.156 -0.002 -4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.651 1.641 -3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.207 2.822 -4.352 1.00 0.00 H new ATOM 295 N GLU A 670 -7.697 -0.076 -2.611 1.00 0.00 N ATOM 296 CA GLU A 670 -7.224 -0.789 -1.438 1.00 0.00 C ATOM 297 C GLU A 670 -6.028 -0.057 -0.856 1.00 0.00 C ATOM 298 O GLU A 670 -5.786 -0.107 0.350 1.00 0.00 O ATOM 299 CB GLU A 670 -6.849 -2.229 -1.793 1.00 0.00 C ATOM 300 CG GLU A 670 -7.168 -3.230 -0.694 1.00 0.00 C ATOM 301 CD GLU A 670 -5.975 -3.516 0.197 1.00 0.00 C ATOM 302 OE1 GLU A 670 -4.973 -4.064 -0.309 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.043 -3.194 1.402 1.00 0.00 O ATOM 0 H GLU A 670 -7.394 -0.474 -3.500 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.022 -0.825 -0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.376 -2.519 -2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.783 -2.274 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.988 -2.848 -0.086 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.512 -4.161 -1.144 1.00 0.00 H new ATOM 310 N ALA A 671 -5.292 0.654 -1.715 1.00 0.00 N ATOM 311 CA ALA A 671 -4.149 1.416 -1.255 1.00 0.00 C ATOM 312 C ALA A 671 -4.609 2.469 -0.262 1.00 0.00 C ATOM 313 O ALA A 671 -3.910 2.777 0.703 1.00 0.00 O ATOM 314 CB ALA A 671 -3.413 2.050 -2.421 1.00 0.00 C ATOM 0 H ALA A 671 -5.471 0.712 -2.717 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.451 0.743 -0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.560 2.616 -2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.063 1.270 -3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.087 2.720 -2.956 1.00 0.00 H new ATOM 320 N GLU A 672 -5.815 2.994 -0.484 1.00 0.00 N ATOM 321 CA GLU A 672 -6.381 3.980 0.424 1.00 0.00 C ATOM 322 C GLU A 672 -6.574 3.349 1.797 1.00 0.00 C ATOM 323 O GLU A 672 -6.571 4.038 2.818 1.00 0.00 O ATOM 324 CB GLU A 672 -7.714 4.504 -0.116 1.00 0.00 C ATOM 325 CG GLU A 672 -7.688 4.821 -1.603 1.00 0.00 C ATOM 326 CD GLU A 672 -8.362 6.138 -1.931 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.592 6.240 -1.736 1.00 0.00 O ATOM 328 OE2 GLU A 672 -7.661 7.068 -2.384 1.00 0.00 O ATOM 0 H GLU A 672 -6.410 2.753 -1.277 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.696 4.824 0.509 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.490 3.763 0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -7.990 5.404 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.654 4.851 -1.946 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.182 4.018 -2.150 1.00 0.00 H new ATOM 335 N ALA A 673 -6.717 2.024 1.811 1.00 0.00 N ATOM 336 CA ALA A 673 -6.882 1.286 3.052 1.00 0.00 C ATOM 337 C ALA A 673 -5.561 1.232 3.802 1.00 0.00 C ATOM 338 O ALA A 673 -5.527 1.282 5.031 1.00 0.00 O ATOM 339 CB ALA A 673 -7.400 -0.117 2.774 1.00 0.00 C ATOM 0 H ALA A 673 -6.721 1.443 0.972 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.616 1.800 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.517 -0.655 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.364 -0.056 2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.691 -0.648 2.139 1.00 0.00 H new ATOM 345 N ILE A 674 -4.471 1.149 3.046 1.00 0.00 N ATOM 346 CA ILE A 674 -3.141 1.112 3.630 1.00 0.00 C ATOM 347 C ILE A 674 -2.881 2.393 4.403 1.00 0.00 C ATOM 348 O ILE A 674 -2.444 2.360 5.549 1.00 0.00 O ATOM 349 CB ILE A 674 -2.055 0.928 2.545 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.930 -0.542 2.180 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.706 1.458 3.002 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.677 -0.911 0.933 1.00 0.00 C ATOM 0 H ILE A 674 -4.486 1.106 2.027 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.094 0.259 4.307 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.362 1.501 1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.876 -0.788 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.299 -1.147 3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.030 1.310 2.212 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.790 2.522 3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.389 0.923 3.897 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.545 -1.974 0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.737 -0.696 1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.293 -0.332 0.094 1.00 0.00 H new ATOM 364 N GLU A 675 -3.165 3.525 3.771 1.00 0.00 N ATOM 365 CA GLU A 675 -2.971 4.819 4.409 1.00 0.00 C ATOM 366 C GLU A 675 -3.533 4.805 5.827 1.00 0.00 C ATOM 367 O GLU A 675 -3.041 5.510 6.708 1.00 0.00 O ATOM 368 CB GLU A 675 -3.628 5.923 3.577 1.00 0.00 C ATOM 369 CG GLU A 675 -2.639 6.940 3.031 1.00 0.00 C ATOM 370 CD GLU A 675 -1.969 7.748 4.126 1.00 0.00 C ATOM 371 OE1 GLU A 675 -2.006 7.310 5.294 1.00 0.00 O ATOM 372 OE2 GLU A 675 -1.408 8.819 3.814 1.00 0.00 O ATOM 0 H GLU A 675 -3.530 3.572 2.820 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.902 5.022 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.166 5.469 2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.366 6.439 4.191 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.877 6.423 2.448 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.157 7.616 2.351 1.00 0.00 H new ATOM 379 N LYS A 676 -4.558 3.983 6.046 1.00 0.00 N ATOM 380 CA LYS A 676 -5.167 3.868 7.365 1.00 0.00 C ATOM 381 C LYS A 676 -4.140 3.409 8.397 1.00 0.00 C ATOM 382 O LYS A 676 -4.156 3.863 9.540 1.00 0.00 O ATOM 383 CB LYS A 676 -6.350 2.898 7.324 1.00 0.00 C ATOM 384 CG LYS A 676 -7.555 3.375 8.119 1.00 0.00 C ATOM 385 CD LYS A 676 -8.381 4.377 7.327 1.00 0.00 C ATOM 386 CE LYS A 676 -9.803 4.469 7.859 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.734 3.579 7.114 1.00 0.00 N ATOM 0 H LYS A 676 -4.980 3.391 5.330 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.532 4.852 7.659 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.647 2.744 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.030 1.931 7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -8.176 2.521 8.388 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.221 3.832 9.050 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -7.909 5.358 7.375 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.402 4.084 6.277 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.813 4.202 8.916 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -10.151 5.499 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.692 3.672 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.744 3.850 6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -10.417 2.593 7.203 1.00 0.00 H new ATOM 401 N THR A 677 -3.233 2.527 7.985 1.00 0.00 N ATOM 402 CA THR A 677 -2.191 2.047 8.888 1.00 0.00 C ATOM 403 C THR A 677 -1.230 3.185 9.205 1.00 0.00 C ATOM 404 O THR A 677 -0.580 3.192 10.251 1.00 0.00 O ATOM 405 CB THR A 677 -1.427 0.855 8.293 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.878 0.562 6.983 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.563 -0.407 9.115 1.00 0.00 C ATOM 0 H THR A 677 -3.198 2.134 7.044 1.00 0.00 H new ATOM 0 HA THR A 677 -2.668 1.702 9.805 1.00 0.00 H new ATOM 0 HB THR A 677 -0.381 1.161 8.286 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.375 -0.199 6.626 1.00 0.00 H new ATOM 0 HG21 THR A 677 -1.001 -1.212 8.642 1.00 0.00 H new ATOM 0 HG22 THR A 677 -1.172 -0.232 10.117 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.614 -0.688 9.179 1.00 0.00 H new ATOM 415 N LEU A 678 -1.162 4.161 8.300 1.00 0.00 N ATOM 416 CA LEU A 678 -0.302 5.319 8.490 1.00 0.00 C ATOM 417 C LEU A 678 -0.644 6.004 9.804 1.00 0.00 C ATOM 418 O LEU A 678 0.229 6.543 10.483 1.00 0.00 O ATOM 419 CB LEU A 678 -0.462 6.301 7.327 1.00 0.00 C ATOM 420 CG LEU A 678 0.819 7.029 6.915 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.491 6.308 5.757 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.514 8.472 6.539 1.00 0.00 C ATOM 0 H LEU A 678 -1.694 4.169 7.430 1.00 0.00 H new ATOM 0 HA LEU A 678 0.735 4.985 8.520 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.848 5.759 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.213 7.043 7.598 1.00 0.00 H new ATOM 0 HG LEU A 678 1.503 7.031 7.764 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.401 6.839 5.476 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.743 5.291 6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.812 6.276 4.905 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.436 8.975 6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.187 8.490 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.074 8.986 7.394 1.00 0.00 H new ATOM 434 N LYS A 679 -1.926 5.960 10.166 1.00 0.00 N ATOM 435 CA LYS A 679 -2.386 6.559 11.413 1.00 0.00 C ATOM 436 C LYS A 679 -1.589 6.013 12.597 1.00 0.00 C ATOM 437 O LYS A 679 -1.486 6.657 13.640 1.00 0.00 O ATOM 438 CB LYS A 679 -3.877 6.284 11.615 1.00 0.00 C ATOM 439 CG LYS A 679 -4.442 6.894 12.888 1.00 0.00 C ATOM 440 CD LYS A 679 -5.955 7.019 12.821 1.00 0.00 C ATOM 441 CE LYS A 679 -6.439 8.287 13.506 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.884 8.540 13.250 1.00 0.00 N ATOM 0 H LYS A 679 -2.660 5.517 9.614 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.230 7.636 11.354 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.429 6.674 10.760 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.040 5.206 11.635 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.164 6.277 13.743 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.001 7.878 13.048 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.275 7.022 11.779 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.414 6.151 13.293 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.269 8.207 14.580 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.854 9.136 13.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -8.175 9.413 13.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -8.043 8.642 12.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.445 7.742 13.610 1.00 0.00 H new