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 80:sc= -0.713 USER MOD Set 1.2: A 677 THR OG1 : rot 107:sc= 0.529 USER MOD Set 2.1: A 661 TYR OH : rot 10:sc= 1.18 USER MOD Set 2.2: A 662 TYR OH : rot 180:sc= 0.00045 USER MOD Single : A 654 TYR OH : rot 122:sc= 0.0746 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 664 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0422) 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 9.861 -0.280 2.063 1.00 0.00 N ATOM 32 CA TYR A 654 9.447 -1.674 2.171 1.00 0.00 C ATOM 33 C TYR A 654 7.939 -1.801 2.169 1.00 0.00 C ATOM 34 O TYR A 654 7.372 -2.582 1.406 1.00 0.00 O ATOM 35 CB TYR A 654 10.004 -2.293 3.449 1.00 0.00 C ATOM 36 CG TYR A 654 10.037 -1.327 4.613 1.00 0.00 C ATOM 37 CD1 TYR A 654 11.027 -0.359 4.695 1.00 0.00 C ATOM 38 CD2 TYR A 654 9.085 -1.382 5.627 1.00 0.00 C ATOM 39 CE1 TYR A 654 11.075 0.525 5.755 1.00 0.00 C ATOM 40 CE2 TYR A 654 9.125 -0.498 6.689 1.00 0.00 C ATOM 41 CZ TYR A 654 10.121 0.452 6.749 1.00 0.00 C ATOM 42 OH TYR A 654 10.165 1.332 7.806 1.00 0.00 O ATOM 0 HA TYR A 654 9.842 -2.204 1.304 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.399 -3.158 3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 654 11.014 -2.657 3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.773 -0.295 3.917 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.304 -2.126 5.583 1.00 0.00 H new ATOM 0 HE1 TYR A 654 11.855 1.270 5.806 1.00 0.00 H new ATOM 0 HE2 TYR A 654 8.379 -0.552 7.468 1.00 0.00 H new ATOM 0 HH TYR A 654 9.321 1.828 7.854 1.00 0.00 H new ATOM 52 N SER A 655 7.291 -1.028 3.022 1.00 0.00 N ATOM 53 CA SER A 655 5.844 -1.061 3.105 1.00 0.00 C ATOM 54 C SER A 655 5.216 -0.324 1.934 1.00 0.00 C ATOM 55 O SER A 655 4.035 0.018 1.958 1.00 0.00 O ATOM 56 CB SER A 655 5.367 -0.470 4.424 1.00 0.00 C ATOM 57 OG SER A 655 4.543 -1.388 5.121 1.00 0.00 O ATOM 0 H SER A 655 7.741 -0.374 3.663 1.00 0.00 H new ATOM 0 HA SER A 655 5.528 -2.103 3.060 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.226 -0.206 5.041 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.814 0.451 4.236 1.00 0.00 H new ATOM 0 HG SER A 655 5.104 -2.048 5.580 1.00 0.00 H new ATOM 63 N ALA A 656 6.012 -0.110 0.902 1.00 0.00 N ATOM 64 CA ALA A 656 5.550 0.549 -0.299 1.00 0.00 C ATOM 65 C ALA A 656 5.314 -0.490 -1.365 1.00 0.00 C ATOM 66 O ALA A 656 4.285 -0.488 -2.040 1.00 0.00 O ATOM 67 CB ALA A 656 6.561 1.568 -0.791 1.00 0.00 C ATOM 0 H ALA A 656 6.993 -0.388 0.876 1.00 0.00 H new ATOM 0 HA ALA A 656 4.624 1.078 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.185 2.046 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 656 6.721 2.323 -0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.504 1.068 -1.011 1.00 0.00 H new ATOM 73 N GLN A 657 6.270 -1.404 -1.495 1.00 0.00 N ATOM 74 CA GLN A 657 6.137 -2.469 -2.467 1.00 0.00 C ATOM 75 C GLN A 657 4.897 -3.279 -2.125 1.00 0.00 C ATOM 76 O GLN A 657 4.165 -3.739 -3.000 1.00 0.00 O ATOM 77 CB GLN A 657 7.386 -3.364 -2.472 1.00 0.00 C ATOM 78 CG GLN A 657 7.081 -4.856 -2.555 1.00 0.00 C ATOM 79 CD GLN A 657 8.333 -5.710 -2.543 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.717 -6.256 -1.508 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.980 -5.828 -3.696 1.00 0.00 N ATOM 0 H GLN A 657 7.130 -1.425 -0.947 1.00 0.00 H new ATOM 0 HA GLN A 657 6.037 -2.044 -3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.017 -3.085 -3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.962 -3.171 -1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.444 -5.140 -1.717 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.517 -5.057 -3.466 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.626 -5.358 -4.530 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.831 -6.388 -3.748 1.00 0.00 H new ATOM 90 N TRP A 658 4.675 -3.426 -0.825 1.00 0.00 N ATOM 91 CA TRP A 658 3.533 -4.151 -0.312 1.00 0.00 C ATOM 92 C TRP A 658 2.276 -3.306 -0.451 1.00 0.00 C ATOM 93 O TRP A 658 1.183 -3.829 -0.650 1.00 0.00 O ATOM 94 CB TRP A 658 3.782 -4.534 1.152 1.00 0.00 C ATOM 95 CG TRP A 658 3.868 -6.009 1.363 1.00 0.00 C ATOM 96 CD1 TRP A 658 4.843 -6.705 2.018 1.00 0.00 C ATOM 97 CD2 TRP A 658 2.928 -6.966 0.904 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.554 -8.051 1.990 1.00 0.00 N ATOM 99 CE2 TRP A 658 3.379 -8.234 1.308 1.00 0.00 C ATOM 100 CE3 TRP A 658 1.744 -6.862 0.188 1.00 0.00 C ATOM 101 CZ2 TRP A 658 2.676 -9.399 1.012 1.00 0.00 C ATOM 102 CZ3 TRP A 658 1.042 -8.015 -0.109 1.00 0.00 C ATOM 103 CH2 TRP A 658 1.511 -9.272 0.304 1.00 0.00 C ATOM 0 H TRP A 658 5.285 -3.044 -0.102 1.00 0.00 H new ATOM 0 HA TRP A 658 3.391 -5.065 -0.888 1.00 0.00 H new ATOM 0 HB2 TRP A 658 4.708 -4.070 1.491 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.979 -4.131 1.769 1.00 0.00 H new ATOM 0 HD1 TRP A 658 5.711 -6.266 2.488 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.120 -8.789 2.408 1.00 0.00 H new ATOM 0 HE3 TRP A 658 1.378 -5.898 -0.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 3.036 -10.367 1.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 0.120 -7.948 -0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 658 0.942 -10.156 0.058 1.00 0.00 H new ATOM 114 N ALA A 659 2.441 -1.992 -0.376 1.00 0.00 N ATOM 115 CA ALA A 659 1.316 -1.083 -0.530 1.00 0.00 C ATOM 116 C ALA A 659 1.002 -0.894 -2.010 1.00 0.00 C ATOM 117 O ALA A 659 0.032 -0.229 -2.369 1.00 0.00 O ATOM 118 CB ALA A 659 1.616 0.260 0.124 1.00 0.00 C ATOM 0 H ALA A 659 3.338 -1.535 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 659 0.447 -1.516 -0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 659 0.762 0.925 -0.003 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.807 0.113 1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.494 0.704 -0.344 1.00 0.00 H new ATOM 124 N GLU A 660 1.838 -1.481 -2.868 1.00 0.00 N ATOM 125 CA GLU A 660 1.654 -1.370 -4.305 1.00 0.00 C ATOM 126 C GLU A 660 0.622 -2.362 -4.820 1.00 0.00 C ATOM 127 O GLU A 660 -0.159 -2.039 -5.714 1.00 0.00 O ATOM 128 CB GLU A 660 2.988 -1.569 -5.030 1.00 0.00 C ATOM 129 CG GLU A 660 3.580 -0.280 -5.577 1.00 0.00 C ATOM 130 CD GLU A 660 4.976 -0.472 -6.135 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.758 -1.237 -5.531 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.290 0.143 -7.177 1.00 0.00 O ATOM 0 H GLU A 660 2.646 -2.036 -2.587 1.00 0.00 H new ATOM 0 HA GLU A 660 1.281 -0.367 -4.512 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.701 -2.024 -4.343 1.00 0.00 H new ATOM 0 HB3 GLU A 660 2.845 -2.271 -5.852 1.00 0.00 H new ATOM 0 HG2 GLU A 660 2.930 0.111 -6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 660 3.609 0.468 -4.784 1.00 0.00 H new ATOM 139 N TYR A 661 0.613 -3.569 -4.265 1.00 0.00 N ATOM 140 CA TYR A 661 -0.347 -4.573 -4.711 1.00 0.00 C ATOM 141 C TYR A 661 -1.773 -4.159 -4.346 1.00 0.00 C ATOM 142 O TYR A 661 -2.729 -4.544 -5.019 1.00 0.00 O ATOM 143 CB TYR A 661 -0.002 -5.956 -4.140 1.00 0.00 C ATOM 144 CG TYR A 661 -0.761 -6.321 -2.885 1.00 0.00 C ATOM 145 CD1 TYR A 661 -0.810 -5.448 -1.812 1.00 0.00 C ATOM 146 CD2 TYR A 661 -1.424 -7.536 -2.779 1.00 0.00 C ATOM 147 CE1 TYR A 661 -1.500 -5.775 -0.660 1.00 0.00 C ATOM 148 CE2 TYR A 661 -2.117 -7.873 -1.632 1.00 0.00 C ATOM 149 CZ TYR A 661 -2.151 -6.989 -0.575 1.00 0.00 C ATOM 150 OH TYR A 661 -2.839 -7.318 0.571 1.00 0.00 O ATOM 0 H TYR A 661 1.244 -3.872 -3.523 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.288 -4.642 -5.797 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.200 -6.710 -4.902 1.00 0.00 H new ATOM 0 HB3 TYR A 661 1.066 -5.991 -3.927 1.00 0.00 H new ATOM 0 HD1 TYR A 661 -0.302 -4.497 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -1.398 -8.229 -3.607 1.00 0.00 H new ATOM 0 HE1 TYR A 661 -1.530 -5.084 0.170 1.00 0.00 H new ATOM 0 HE2 TYR A 661 -2.628 -8.822 -1.564 1.00 0.00 H new ATOM 0 HH TYR A 661 -2.896 -6.533 1.155 1.00 0.00 H new ATOM 160 N TYR A 662 -1.912 -3.358 -3.291 1.00 0.00 N ATOM 161 CA TYR A 662 -3.223 -2.886 -2.867 1.00 0.00 C ATOM 162 C TYR A 662 -3.810 -1.956 -3.919 1.00 0.00 C ATOM 163 O TYR A 662 -5.014 -1.963 -4.172 1.00 0.00 O ATOM 164 CB TYR A 662 -3.118 -2.143 -1.538 1.00 0.00 C ATOM 165 CG TYR A 662 -3.164 -3.039 -0.325 1.00 0.00 C ATOM 166 CD1 TYR A 662 -4.050 -4.106 -0.254 1.00 0.00 C ATOM 167 CD2 TYR A 662 -2.326 -2.808 0.755 1.00 0.00 C ATOM 168 CE1 TYR A 662 -4.095 -4.919 0.860 1.00 0.00 C ATOM 169 CE2 TYR A 662 -2.365 -3.615 1.873 1.00 0.00 C ATOM 170 CZ TYR A 662 -3.251 -4.671 1.922 1.00 0.00 C ATOM 171 OH TYR A 662 -3.294 -5.478 3.035 1.00 0.00 O ATOM 0 H TYR A 662 -1.136 -3.025 -2.719 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.875 -3.751 -2.742 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.186 -1.577 -1.523 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.931 -1.420 -1.473 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.714 -4.302 -1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.631 -1.982 0.720 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -4.788 -5.746 0.900 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.705 -3.421 2.706 1.00 0.00 H new ATOM 0 HH TYR A 662 -2.635 -5.167 3.690 1.00 0.00 H new ATOM 181 N ARG A 663 -2.944 -1.152 -4.524 1.00 0.00 N ATOM 182 CA ARG A 663 -3.359 -0.204 -5.549 1.00 0.00 C ATOM 183 C ARG A 663 -3.901 -0.911 -6.789 1.00 0.00 C ATOM 184 O ARG A 663 -4.474 -0.272 -7.671 1.00 0.00 O ATOM 185 CB ARG A 663 -2.184 0.693 -5.942 1.00 0.00 C ATOM 186 CG ARG A 663 -1.995 1.890 -5.022 1.00 0.00 C ATOM 187 CD ARG A 663 -0.656 1.845 -4.302 1.00 0.00 C ATOM 188 NE ARG A 663 0.051 3.121 -4.379 1.00 0.00 N ATOM 189 CZ ARG A 663 0.499 3.654 -5.513 1.00 0.00 C ATOM 190 NH1 ARG A 663 0.317 3.025 -6.668 1.00 0.00 N ATOM 191 NH2 ARG A 663 1.130 4.820 -5.494 1.00 0.00 N ATOM 0 H ARG A 663 -1.945 -1.139 -4.320 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.162 0.402 -5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.270 0.099 -5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.335 1.049 -6.961 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.064 2.809 -5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -2.801 1.915 -4.289 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -0.816 1.582 -3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.037 1.061 -4.737 1.00 0.00 H new ATOM 0 HE ARG A 663 0.211 3.634 -3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.169 2.128 -6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.663 3.439 -7.534 1.00 0.00 H new ATOM 0 HH21 ARG A 663 1.272 5.309 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.473 5.228 -6.363 1.00 0.00 H new ATOM 205 N SER A 664 -3.713 -2.227 -6.865 1.00 0.00 N ATOM 206 CA SER A 664 -4.182 -2.987 -8.017 1.00 0.00 C ATOM 207 C SER A 664 -5.407 -3.830 -7.682 1.00 0.00 C ATOM 208 O SER A 664 -6.217 -4.134 -8.557 1.00 0.00 O ATOM 209 CB SER A 664 -3.064 -3.879 -8.561 1.00 0.00 C ATOM 210 OG SER A 664 -3.071 -3.900 -9.977 1.00 0.00 O ATOM 0 H SER A 664 -3.244 -2.783 -6.150 1.00 0.00 H new ATOM 0 HA SER A 664 -4.473 -2.268 -8.783 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.100 -3.517 -8.205 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.185 -4.893 -8.179 1.00 0.00 H new ATOM 0 HG SER A 664 -2.346 -4.476 -10.299 1.00 0.00 H new ATOM 216 N VAL A 665 -5.547 -4.198 -6.417 1.00 0.00 N ATOM 217 CA VAL A 665 -6.685 -4.994 -5.984 1.00 0.00 C ATOM 218 C VAL A 665 -7.773 -4.094 -5.416 1.00 0.00 C ATOM 219 O VAL A 665 -8.461 -4.455 -4.461 1.00 0.00 O ATOM 220 CB VAL A 665 -6.280 -6.032 -4.920 1.00 0.00 C ATOM 221 CG1 VAL A 665 -7.427 -6.992 -4.645 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.035 -6.788 -5.359 1.00 0.00 C ATOM 0 H VAL A 665 -4.889 -3.959 -5.675 1.00 0.00 H new ATOM 0 HA VAL A 665 -7.062 -5.524 -6.858 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.050 -5.505 -3.994 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -7.121 -7.717 -3.891 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -8.290 -6.433 -4.283 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -7.693 -7.514 -5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.764 -7.517 -4.595 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -5.235 -7.304 -6.298 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -4.213 -6.086 -5.499 1.00 0.00 H new ATOM 232 N GLY A 666 -7.910 -2.907 -6.003 1.00 0.00 N ATOM 233 CA GLY A 666 -8.901 -1.960 -5.534 1.00 0.00 C ATOM 234 C GLY A 666 -8.712 -1.639 -4.072 1.00 0.00 C ATOM 235 O GLY A 666 -9.665 -1.307 -3.368 1.00 0.00 O ATOM 0 H GLY A 666 -7.352 -2.587 -6.794 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.836 -1.043 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.899 -2.369 -5.692 1.00 0.00 H new ATOM 239 N LYS A 667 -7.468 -1.739 -3.616 1.00 0.00 N ATOM 240 CA LYS A 667 -7.148 -1.457 -2.226 1.00 0.00 C ATOM 241 C LYS A 667 -6.212 -0.266 -2.110 1.00 0.00 C ATOM 242 O LYS A 667 -5.577 -0.057 -1.076 1.00 0.00 O ATOM 243 CB LYS A 667 -6.533 -2.685 -1.554 1.00 0.00 C ATOM 244 CG LYS A 667 -7.547 -3.549 -0.823 1.00 0.00 C ATOM 245 CD LYS A 667 -7.177 -5.022 -0.892 1.00 0.00 C ATOM 246 CE LYS A 667 -8.307 -5.905 -0.387 1.00 0.00 C ATOM 247 NZ LYS A 667 -8.661 -5.602 1.027 1.00 0.00 N ATOM 0 H LYS A 667 -6.669 -2.012 -4.188 1.00 0.00 H new ATOM 0 HA LYS A 667 -8.077 -1.209 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.031 -3.289 -2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.770 -2.358 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.608 -3.237 0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -8.535 -3.400 -1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -6.937 -5.290 -1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -6.281 -5.201 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -9.185 -5.767 -1.018 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -8.015 -6.952 -0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -9.337 -6.311 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -7.802 -5.626 1.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -9.091 -4.657 1.082 1.00 0.00 H new ATOM 261 N ILE A 668 -6.145 0.522 -3.173 1.00 0.00 N ATOM 262 CA ILE A 668 -5.299 1.709 -3.193 1.00 0.00 C ATOM 263 C ILE A 668 -5.537 2.558 -1.951 1.00 0.00 C ATOM 264 O ILE A 668 -4.632 3.238 -1.468 1.00 0.00 O ATOM 265 CB ILE A 668 -5.548 2.560 -4.459 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.673 3.825 -4.448 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.024 2.913 -4.584 1.00 0.00 C ATOM 268 CD1 ILE A 668 -5.249 4.978 -3.649 1.00 0.00 C ATOM 0 H ILE A 668 -6.667 0.362 -4.035 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.263 1.370 -3.205 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.267 1.970 -5.331 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -3.694 3.571 -4.042 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -4.517 4.153 -5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -7.180 3.512 -5.481 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.612 1.998 -4.652 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -7.337 3.482 -3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -4.568 5.828 -3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -6.215 5.263 -4.066 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -5.379 4.672 -2.611 1.00 0.00 H new ATOM 280 N GLU A 669 -6.757 2.503 -1.430 1.00 0.00 N ATOM 281 CA GLU A 669 -7.102 3.260 -0.234 1.00 0.00 C ATOM 282 C GLU A 669 -6.492 2.603 0.994 1.00 0.00 C ATOM 283 O GLU A 669 -5.727 3.227 1.729 1.00 0.00 O ATOM 284 CB GLU A 669 -8.620 3.367 -0.081 1.00 0.00 C ATOM 285 CG GLU A 669 -9.061 4.472 0.865 1.00 0.00 C ATOM 286 CD GLU A 669 -9.548 3.939 2.199 1.00 0.00 C ATOM 287 OE1 GLU A 669 -8.702 3.694 3.084 1.00 0.00 O ATOM 288 OE2 GLU A 669 -10.774 3.766 2.356 1.00 0.00 O ATOM 0 H GLU A 669 -7.520 1.945 -1.815 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.697 4.267 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.064 3.541 -1.061 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.008 2.415 0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -8.228 5.155 1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -9.858 5.050 0.396 1.00 0.00 H new ATOM 295 N GLU A 670 -6.817 1.332 1.204 1.00 0.00 N ATOM 296 CA GLU A 670 -6.276 0.592 2.333 1.00 0.00 C ATOM 297 C GLU A 670 -4.758 0.524 2.232 1.00 0.00 C ATOM 298 O GLU A 670 -4.066 0.359 3.236 1.00 0.00 O ATOM 299 CB GLU A 670 -6.868 -0.818 2.387 1.00 0.00 C ATOM 300 CG GLU A 670 -8.091 -0.932 3.282 1.00 0.00 C ATOM 301 CD GLU A 670 -8.367 -2.359 3.711 1.00 0.00 C ATOM 302 OE1 GLU A 670 -7.549 -2.919 4.471 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.401 -2.917 3.288 1.00 0.00 O ATOM 0 H GLU A 670 -7.449 0.797 0.609 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.547 1.112 3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.137 -1.129 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.104 -1.510 2.741 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.949 -0.311 4.167 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.961 -0.540 2.755 1.00 0.00 H new ATOM 310 N ALA A 671 -4.244 0.672 1.012 1.00 0.00 N ATOM 311 CA ALA A 671 -2.810 0.645 0.791 1.00 0.00 C ATOM 312 C ALA A 671 -2.141 1.780 1.550 1.00 0.00 C ATOM 313 O ALA A 671 -1.080 1.599 2.144 1.00 0.00 O ATOM 314 CB ALA A 671 -2.497 0.746 -0.694 1.00 0.00 C ATOM 0 H ALA A 671 -4.801 0.811 0.169 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.420 -0.303 1.161 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.417 0.724 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.952 -0.094 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -2.898 1.680 -1.088 1.00 0.00 H new ATOM 320 N GLU A 672 -2.778 2.952 1.534 1.00 0.00 N ATOM 321 CA GLU A 672 -2.243 4.119 2.231 1.00 0.00 C ATOM 322 C GLU A 672 -1.797 3.748 3.640 1.00 0.00 C ATOM 323 O GLU A 672 -0.827 4.298 4.161 1.00 0.00 O ATOM 324 CB GLU A 672 -3.290 5.233 2.289 1.00 0.00 C ATOM 325 CG GLU A 672 -3.630 5.820 0.928 1.00 0.00 C ATOM 326 CD GLU A 672 -3.470 7.327 0.885 1.00 0.00 C ATOM 327 OE1 GLU A 672 -3.797 7.988 1.894 1.00 0.00 O ATOM 328 OE2 GLU A 672 -3.017 7.847 -0.156 1.00 0.00 O ATOM 0 H GLU A 672 -3.660 3.116 1.049 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.376 4.478 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.200 4.842 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -2.926 6.029 2.938 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -2.988 5.369 0.171 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.657 5.560 0.671 1.00 0.00 H new ATOM 335 N ALA A 673 -2.503 2.800 4.246 1.00 0.00 N ATOM 336 CA ALA A 673 -2.167 2.346 5.588 1.00 0.00 C ATOM 337 C ALA A 673 -0.811 1.670 5.595 1.00 0.00 C ATOM 338 O ALA A 673 0.154 2.186 6.158 1.00 0.00 O ATOM 339 CB ALA A 673 -3.221 1.379 6.096 1.00 0.00 C ATOM 0 H ALA A 673 -3.309 2.333 3.830 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.133 3.215 6.244 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.957 1.048 7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -4.190 1.877 6.121 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -3.274 0.517 5.432 1.00 0.00 H new ATOM 345 N ILE A 674 -0.747 0.513 4.955 1.00 0.00 N ATOM 346 CA ILE A 674 0.490 -0.238 4.873 1.00 0.00 C ATOM 347 C ILE A 674 1.572 0.589 4.183 1.00 0.00 C ATOM 348 O ILE A 674 2.758 0.311 4.332 1.00 0.00 O ATOM 349 CB ILE A 674 0.279 -1.572 4.127 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.621 -2.269 3.866 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.480 -1.335 2.829 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.224 -1.935 2.521 1.00 0.00 C ATOM 0 H ILE A 674 -1.540 0.075 4.485 1.00 0.00 H new ATOM 0 HA ILE A 674 0.815 -0.464 5.889 1.00 0.00 H new ATOM 0 HB ILE A 674 -0.319 -2.232 4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.325 -1.989 4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.480 -3.348 3.934 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.622 -2.284 2.312 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.452 -0.893 3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.090 -0.657 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.171 -2.463 2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 674 1.539 -2.240 1.730 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.397 -0.861 2.457 1.00 0.00 H new ATOM 364 N GLU A 675 1.158 1.619 3.446 1.00 0.00 N ATOM 365 CA GLU A 675 2.104 2.489 2.762 1.00 0.00 C ATOM 366 C GLU A 675 2.815 3.383 3.771 1.00 0.00 C ATOM 367 O GLU A 675 3.964 3.774 3.567 1.00 0.00 O ATOM 368 CB GLU A 675 1.390 3.349 1.715 1.00 0.00 C ATOM 369 CG GLU A 675 2.169 3.505 0.419 1.00 0.00 C ATOM 370 CD GLU A 675 1.270 3.534 -0.803 1.00 0.00 C ATOM 371 OE1 GLU A 675 0.153 2.978 -0.732 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.683 4.112 -1.829 1.00 0.00 O ATOM 0 H GLU A 675 0.178 1.868 3.310 1.00 0.00 H new ATOM 0 HA GLU A 675 2.840 1.865 2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.419 2.905 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.201 4.336 2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.752 4.425 0.458 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.878 2.682 0.324 1.00 0.00 H new ATOM 379 N LYS A 676 2.124 3.706 4.864 1.00 0.00 N ATOM 380 CA LYS A 676 2.698 4.555 5.901 1.00 0.00 C ATOM 381 C LYS A 676 3.911 3.894 6.549 1.00 0.00 C ATOM 382 O LYS A 676 4.774 4.577 7.100 1.00 0.00 O ATOM 383 CB LYS A 676 1.649 4.886 6.963 1.00 0.00 C ATOM 384 CG LYS A 676 1.012 6.255 6.784 1.00 0.00 C ATOM 385 CD LYS A 676 2.043 7.369 6.892 1.00 0.00 C ATOM 386 CE LYS A 676 1.905 8.371 5.758 1.00 0.00 C ATOM 387 NZ LYS A 676 1.085 9.550 6.152 1.00 0.00 N ATOM 0 H LYS A 676 1.171 3.393 5.051 1.00 0.00 H new ATOM 0 HA LYS A 676 3.028 5.480 5.429 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.868 4.126 6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 676 2.113 4.837 7.948 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.522 6.305 5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.239 6.399 7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 676 1.927 7.881 7.847 1.00 0.00 H new ATOM 0 HD3 LYS A 676 3.045 6.940 6.880 1.00 0.00 H new ATOM 0 HE2 LYS A 676 2.895 8.705 5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.448 7.883 4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 1.016 10.208 5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 0.132 9.235 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 1.534 10.031 6.957 1.00 0.00 H new ATOM 401 N THR A 677 3.984 2.567 6.477 1.00 0.00 N ATOM 402 CA THR A 677 5.113 1.847 7.059 1.00 0.00 C ATOM 403 C THR A 677 6.343 1.958 6.163 1.00 0.00 C ATOM 404 O THR A 677 7.462 1.674 6.591 1.00 0.00 O ATOM 405 CB THR A 677 4.759 0.375 7.295 1.00 0.00 C ATOM 406 OG1 THR A 677 3.503 0.062 6.719 1.00 0.00 O ATOM 407 CG2 THR A 677 4.690 0.009 8.762 1.00 0.00 C ATOM 0 H THR A 677 3.285 1.975 6.028 1.00 0.00 H new ATOM 0 HA THR A 677 5.342 2.304 8.022 1.00 0.00 H new ATOM 0 HB THR A 677 5.562 -0.195 6.827 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.638 -0.487 5.918 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.435 -1.046 8.862 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.657 0.195 9.229 1.00 0.00 H new ATOM 0 HG23 THR A 677 3.928 0.614 9.253 1.00 0.00 H new ATOM 415 N LEU A 678 6.130 2.380 4.918 1.00 0.00 N ATOM 416 CA LEU A 678 7.222 2.534 3.966 1.00 0.00 C ATOM 417 C LEU A 678 8.026 3.797 4.260 1.00 0.00 C ATOM 418 O LEU A 678 9.194 3.897 3.886 1.00 0.00 O ATOM 419 CB LEU A 678 6.676 2.569 2.533 1.00 0.00 C ATOM 420 CG LEU A 678 6.347 3.961 1.984 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.530 4.522 1.212 1.00 0.00 C ATOM 422 CD2 LEU A 678 5.107 3.908 1.101 1.00 0.00 C ATOM 0 H LEU A 678 5.211 2.621 4.548 1.00 0.00 H new ATOM 0 HA LEU A 678 7.888 1.677 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 678 7.407 2.101 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.773 1.959 2.492 1.00 0.00 H new ATOM 0 HG LEU A 678 6.141 4.623 2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.279 5.511 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 678 8.393 4.597 1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.768 3.860 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 678 4.889 4.906 0.720 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.284 3.231 0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 678 4.260 3.549 1.685 1.00 0.00 H new ATOM 434 N LYS A 679 7.391 4.763 4.929 1.00 0.00 N ATOM 435 CA LYS A 679 8.049 6.023 5.271 1.00 0.00 C ATOM 436 C LYS A 679 9.475 5.785 5.767 1.00 0.00 C ATOM 437 O LYS A 679 10.364 6.609 5.553 1.00 0.00 O ATOM 438 CB LYS A 679 7.242 6.770 6.336 1.00 0.00 C ATOM 439 CG LYS A 679 6.612 8.057 5.829 1.00 0.00 C ATOM 440 CD LYS A 679 7.474 9.266 6.155 1.00 0.00 C ATOM 441 CE LYS A 679 8.301 9.701 4.955 1.00 0.00 C ATOM 442 NZ LYS A 679 9.636 10.223 5.359 1.00 0.00 N ATOM 0 H LYS A 679 6.423 4.695 5.243 1.00 0.00 H new ATOM 0 HA LYS A 679 8.100 6.631 4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.457 6.114 6.712 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.894 7.001 7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 679 6.467 7.992 4.751 1.00 0.00 H new ATOM 0 HG3 LYS A 679 5.626 8.181 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 679 6.839 10.091 6.478 1.00 0.00 H new ATOM 0 HD3 LYS A 679 8.136 9.028 6.988 1.00 0.00 H new ATOM 0 HE2 LYS A 679 8.431 8.856 4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 679 7.762 10.471 4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 10.168 10.509 4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 9.513 11.045 5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 10.161 9.480 5.863 1.00 0.00 H new