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 -136:sc= -0.46 USER MOD Set 1.2: A 677 THR OG1 : rot 39:sc= -1.58! USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= -1.21 K(o=-1.2,f=-0.47) 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 180:sc= 0 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 10.065 -0.849 2.693 1.00 0.00 N ATOM 32 CA TYR A 654 9.581 -2.211 2.493 1.00 0.00 C ATOM 33 C TYR A 654 8.067 -2.279 2.535 1.00 0.00 C ATOM 34 O TYR A 654 7.474 -3.294 2.169 1.00 0.00 O ATOM 35 CB TYR A 654 10.172 -3.154 3.544 1.00 0.00 C ATOM 36 CG TYR A 654 10.470 -2.506 4.887 1.00 0.00 C ATOM 37 CD1 TYR A 654 9.692 -1.460 5.393 1.00 0.00 C ATOM 38 CD2 TYR A 654 11.536 -2.953 5.655 1.00 0.00 C ATOM 39 CE1 TYR A 654 9.976 -0.890 6.619 1.00 0.00 C ATOM 40 CE2 TYR A 654 11.823 -2.386 6.883 1.00 0.00 C ATOM 41 CZ TYR A 654 11.040 -1.357 7.359 1.00 0.00 C ATOM 42 OH TYR A 654 11.324 -0.792 8.581 1.00 0.00 O ATOM 0 HA TYR A 654 9.908 -2.528 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.479 -3.980 3.701 1.00 0.00 H new ATOM 0 HB3 TYR A 654 11.094 -3.582 3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 654 8.856 -1.092 4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 654 12.153 -3.759 5.286 1.00 0.00 H new ATOM 0 HE1 TYR A 654 9.367 -0.082 6.996 1.00 0.00 H new ATOM 0 HE2 TYR A 654 12.657 -2.748 7.466 1.00 0.00 H new ATOM 0 HH TYR A 654 12.104 -1.237 8.974 1.00 0.00 H new ATOM 52 N SER A 655 7.439 -1.197 2.958 1.00 0.00 N ATOM 53 CA SER A 655 5.997 -1.148 3.012 1.00 0.00 C ATOM 54 C SER A 655 5.461 -0.440 1.780 1.00 0.00 C ATOM 55 O SER A 655 4.375 0.137 1.787 1.00 0.00 O ATOM 56 CB SER A 655 5.546 -0.456 4.284 1.00 0.00 C ATOM 57 OG SER A 655 5.083 -1.407 5.228 1.00 0.00 O ATOM 0 H SER A 655 7.907 -0.345 3.267 1.00 0.00 H new ATOM 0 HA SER A 655 5.599 -2.163 3.023 1.00 0.00 H new ATOM 0 HB2 SER A 655 6.373 0.114 4.708 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.752 0.256 4.056 1.00 0.00 H new ATOM 0 HG SER A 655 4.254 -1.083 5.639 1.00 0.00 H new ATOM 63 N ALA A 656 6.241 -0.518 0.713 1.00 0.00 N ATOM 64 CA ALA A 656 5.879 0.069 -0.552 1.00 0.00 C ATOM 65 C ALA A 656 5.554 -1.035 -1.531 1.00 0.00 C ATOM 66 O ALA A 656 4.688 -0.887 -2.393 1.00 0.00 O ATOM 67 CB ALA A 656 7.012 0.915 -1.102 1.00 0.00 C ATOM 0 H ALA A 656 7.144 -0.993 0.708 1.00 0.00 H new ATOM 0 HA ALA A 656 5.011 0.712 -0.405 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.713 1.347 -2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.243 1.715 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.895 0.292 -1.246 1.00 0.00 H new ATOM 73 N GLN A 657 6.270 -2.148 -1.396 1.00 0.00 N ATOM 74 CA GLN A 657 6.052 -3.270 -2.290 1.00 0.00 C ATOM 75 C GLN A 657 4.661 -3.850 -2.093 1.00 0.00 C ATOM 76 O GLN A 657 4.011 -4.238 -3.059 1.00 0.00 O ATOM 77 CB GLN A 657 7.107 -4.372 -2.116 1.00 0.00 C ATOM 78 CG GLN A 657 8.219 -4.020 -1.149 1.00 0.00 C ATOM 79 CD GLN A 657 9.407 -4.958 -1.253 1.00 0.00 C ATOM 80 OE1 GLN A 657 10.559 -4.528 -1.174 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.134 -6.245 -1.431 1.00 0.00 N ATOM 0 H GLN A 657 6.991 -2.292 -0.689 1.00 0.00 H new ATOM 0 HA GLN A 657 6.144 -2.885 -3.305 1.00 0.00 H new ATOM 0 HB2 GLN A 657 6.614 -5.280 -1.770 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.544 -4.598 -3.089 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.550 -2.999 -1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.830 -4.045 -0.131 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.165 -6.557 -1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.893 -6.922 -1.508 1.00 0.00 H new ATOM 90 N TRP A 658 4.199 -3.892 -0.844 1.00 0.00 N ATOM 91 CA TRP A 658 2.870 -4.415 -0.559 1.00 0.00 C ATOM 92 C TRP A 658 1.839 -3.348 -0.863 1.00 0.00 C ATOM 93 O TRP A 658 0.765 -3.629 -1.394 1.00 0.00 O ATOM 94 CB TRP A 658 2.736 -4.869 0.897 1.00 0.00 C ATOM 95 CG TRP A 658 3.322 -6.220 1.149 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.664 -7.365 1.494 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.700 -6.552 1.074 1.00 0.00 C ATOM 98 NE1 TRP A 658 3.566 -8.395 1.638 1.00 0.00 N ATOM 99 CE2 TRP A 658 4.826 -7.917 1.384 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.836 -5.816 0.771 1.00 0.00 C ATOM 101 CZ2 TRP A 658 6.059 -8.562 1.399 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.064 -6.451 0.785 1.00 0.00 C ATOM 103 CH2 TRP A 658 7.168 -7.815 1.098 1.00 0.00 C ATOM 0 H TRP A 658 4.719 -3.574 -0.026 1.00 0.00 H new ATOM 0 HA TRP A 658 2.706 -5.288 -1.190 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.226 -4.141 1.544 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.681 -4.881 1.171 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.596 -7.450 1.633 1.00 0.00 H new ATOM 0 HE1 TRP A 658 3.335 -9.356 1.892 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.763 -4.766 0.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 6.139 -9.612 1.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.956 -5.889 0.552 1.00 0.00 H new ATOM 0 HH2 TRP A 658 8.140 -8.285 1.102 1.00 0.00 H new ATOM 114 N ALA A 659 2.193 -2.111 -0.536 1.00 0.00 N ATOM 115 CA ALA A 659 1.321 -0.982 -0.785 1.00 0.00 C ATOM 116 C ALA A 659 1.075 -0.826 -2.282 1.00 0.00 C ATOM 117 O ALA A 659 0.115 -0.179 -2.691 1.00 0.00 O ATOM 118 CB ALA A 659 1.919 0.292 -0.195 1.00 0.00 C ATOM 0 H ALA A 659 3.081 -1.869 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 659 0.363 -1.163 -0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.252 1.132 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 659 2.044 0.171 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.889 0.485 -0.654 1.00 0.00 H new ATOM 124 N GLU A 660 1.946 -1.428 -3.099 1.00 0.00 N ATOM 125 CA GLU A 660 1.806 -1.352 -4.550 1.00 0.00 C ATOM 126 C GLU A 660 0.686 -2.258 -5.048 1.00 0.00 C ATOM 127 O GLU A 660 -0.021 -1.921 -5.996 1.00 0.00 O ATOM 128 CB GLU A 660 3.123 -1.726 -5.234 1.00 0.00 C ATOM 129 CG GLU A 660 4.100 -0.567 -5.355 1.00 0.00 C ATOM 130 CD GLU A 660 4.520 -0.303 -6.787 1.00 0.00 C ATOM 131 OE1 GLU A 660 3.640 -0.303 -7.675 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.728 -0.096 -7.023 1.00 0.00 O ATOM 0 H GLU A 660 2.749 -1.969 -2.779 1.00 0.00 H new ATOM 0 HA GLU A 660 1.550 -0.323 -4.804 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.597 -2.532 -4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 660 2.908 -2.114 -6.230 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.643 0.333 -4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.985 -0.779 -4.754 1.00 0.00 H new ATOM 139 N TYR A 661 0.528 -3.406 -4.404 1.00 0.00 N ATOM 140 CA TYR A 661 -0.509 -4.358 -4.783 1.00 0.00 C ATOM 141 C TYR A 661 -1.889 -3.788 -4.515 1.00 0.00 C ATOM 142 O TYR A 661 -2.803 -3.933 -5.327 1.00 0.00 O ATOM 143 CB TYR A 661 -0.339 -5.664 -4.012 1.00 0.00 C ATOM 144 CG TYR A 661 0.934 -6.402 -4.342 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.150 -6.019 -3.786 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.919 -7.484 -5.210 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.314 -6.699 -4.090 1.00 0.00 C ATOM 148 CE2 TYR A 661 2.077 -8.167 -5.518 1.00 0.00 C ATOM 149 CZ TYR A 661 3.272 -7.773 -4.955 1.00 0.00 C ATOM 150 OH TYR A 661 4.430 -8.452 -5.260 1.00 0.00 O ATOM 0 H TYR A 661 1.105 -3.702 -3.616 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.410 -4.554 -5.851 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.358 -5.450 -2.943 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -1.189 -6.313 -4.222 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.185 -5.179 -3.108 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.015 -7.797 -5.652 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.252 -6.391 -3.652 1.00 0.00 H new ATOM 0 HE2 TYR A 661 2.048 -9.006 -6.197 1.00 0.00 H new ATOM 0 HH TYR A 661 4.227 -9.182 -5.882 1.00 0.00 H new ATOM 160 N TYR A 662 -2.033 -3.143 -3.369 1.00 0.00 N ATOM 161 CA TYR A 662 -3.303 -2.553 -2.989 1.00 0.00 C ATOM 162 C TYR A 662 -3.773 -1.553 -4.039 1.00 0.00 C ATOM 163 O TYR A 662 -4.973 -1.370 -4.241 1.00 0.00 O ATOM 164 CB TYR A 662 -3.174 -1.874 -1.632 1.00 0.00 C ATOM 165 CG TYR A 662 -2.931 -2.839 -0.495 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.651 -4.022 -0.390 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.979 -2.563 0.473 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.428 -4.902 0.652 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.748 -3.437 1.516 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.475 -4.605 1.602 1.00 0.00 C ATOM 171 OH TYR A 662 -2.247 -5.479 2.641 1.00 0.00 O ATOM 0 H TYR A 662 -1.286 -3.015 -2.687 1.00 0.00 H new ATOM 0 HA TYR A 662 -4.047 -3.347 -2.921 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.354 -1.156 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -4.084 -1.308 -1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.397 -4.258 -1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.408 -1.648 0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.997 -5.817 0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.001 -3.207 2.261 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.543 -5.121 3.221 1.00 0.00 H new ATOM 181 N ARG A 663 -2.821 -0.913 -4.712 1.00 0.00 N ATOM 182 CA ARG A 663 -3.148 0.063 -5.744 1.00 0.00 C ATOM 183 C ARG A 663 -3.766 -0.609 -6.965 1.00 0.00 C ATOM 184 O ARG A 663 -4.303 0.066 -7.843 1.00 0.00 O ATOM 185 CB ARG A 663 -1.900 0.840 -6.169 1.00 0.00 C ATOM 186 CG ARG A 663 -1.071 1.354 -5.005 1.00 0.00 C ATOM 187 CD ARG A 663 -1.792 2.458 -4.250 1.00 0.00 C ATOM 188 NE ARG A 663 -1.256 3.779 -4.572 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.413 4.852 -3.799 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.095 4.768 -2.663 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.889 6.014 -4.165 1.00 0.00 N ATOM 0 H ARG A 663 -1.822 -1.052 -4.562 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.876 0.754 -5.319 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.277 0.197 -6.790 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.203 1.685 -6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.849 0.532 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.116 1.728 -5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.855 2.429 -4.491 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.704 2.282 -3.178 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.731 3.885 -5.440 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.503 3.878 -2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.211 5.594 -2.076 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -0.366 6.085 -5.038 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.009 6.836 -3.574 1.00 0.00 H new ATOM 205 N SER A 664 -3.680 -1.936 -7.034 1.00 0.00 N ATOM 206 CA SER A 664 -4.231 -2.661 -8.172 1.00 0.00 C ATOM 207 C SER A 664 -5.292 -3.671 -7.754 1.00 0.00 C ATOM 208 O SER A 664 -6.162 -4.026 -8.549 1.00 0.00 O ATOM 209 CB SER A 664 -3.115 -3.364 -8.947 1.00 0.00 C ATOM 210 OG SER A 664 -1.921 -2.600 -8.928 1.00 0.00 O ATOM 0 H SER A 664 -3.240 -2.523 -6.325 1.00 0.00 H new ATOM 0 HA SER A 664 -4.714 -1.927 -8.817 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.929 -4.346 -8.512 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.430 -3.526 -9.978 1.00 0.00 H new ATOM 0 HG SER A 664 -1.223 -3.072 -9.429 1.00 0.00 H new ATOM 216 N VAL A 665 -5.233 -4.127 -6.511 1.00 0.00 N ATOM 217 CA VAL A 665 -6.210 -5.085 -6.017 1.00 0.00 C ATOM 218 C VAL A 665 -7.391 -4.364 -5.371 1.00 0.00 C ATOM 219 O VAL A 665 -8.013 -4.877 -4.440 1.00 0.00 O ATOM 220 CB VAL A 665 -5.582 -6.069 -5.007 1.00 0.00 C ATOM 221 CG1 VAL A 665 -4.418 -6.817 -5.643 1.00 0.00 C ATOM 222 CG2 VAL A 665 -5.129 -5.341 -3.750 1.00 0.00 C ATOM 0 H VAL A 665 -4.524 -3.851 -5.831 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.564 -5.658 -6.874 1.00 0.00 H new ATOM 0 HB VAL A 665 -6.343 -6.795 -4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -3.988 -7.506 -4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -4.774 -7.377 -6.507 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -3.658 -6.104 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -4.690 -6.056 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.386 -4.588 -4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.986 -4.857 -3.281 1.00 0.00 H new ATOM 232 N GLY A 666 -7.690 -3.164 -5.871 1.00 0.00 N ATOM 233 CA GLY A 666 -8.788 -2.382 -5.333 1.00 0.00 C ATOM 234 C GLY A 666 -8.625 -2.109 -3.862 1.00 0.00 C ATOM 235 O GLY A 666 -9.601 -2.083 -3.113 1.00 0.00 O ATOM 0 H GLY A 666 -7.188 -2.721 -6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.856 -1.436 -5.871 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.726 -2.912 -5.501 1.00 0.00 H new ATOM 239 N LYS A 667 -7.386 -1.892 -3.449 1.00 0.00 N ATOM 240 CA LYS A 667 -7.104 -1.604 -2.053 1.00 0.00 C ATOM 241 C LYS A 667 -6.270 -0.342 -1.914 1.00 0.00 C ATOM 242 O LYS A 667 -5.687 -0.080 -0.863 1.00 0.00 O ATOM 243 CB LYS A 667 -6.402 -2.788 -1.387 1.00 0.00 C ATOM 244 CG LYS A 667 -7.361 -3.840 -0.853 1.00 0.00 C ATOM 245 CD LYS A 667 -7.272 -3.968 0.659 1.00 0.00 C ATOM 246 CE LYS A 667 -8.009 -5.199 1.159 1.00 0.00 C ATOM 247 NZ LYS A 667 -7.565 -5.598 2.523 1.00 0.00 N ATOM 0 H LYS A 667 -6.566 -1.910 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 667 -8.055 -1.438 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.729 -3.253 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.786 -2.420 -0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -8.381 -3.580 -1.137 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -7.138 -4.803 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -6.226 -4.022 0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -7.692 -3.077 1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -9.081 -5.001 1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.845 -6.026 0.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -8.092 -6.442 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -6.547 -5.812 2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -7.745 -4.819 3.188 1.00 0.00 H new ATOM 261 N ILE A 668 -6.234 0.443 -2.981 1.00 0.00 N ATOM 262 CA ILE A 668 -5.487 1.695 -2.990 1.00 0.00 C ATOM 263 C ILE A 668 -5.778 2.496 -1.729 1.00 0.00 C ATOM 264 O ILE A 668 -4.924 3.235 -1.239 1.00 0.00 O ATOM 265 CB ILE A 668 -5.825 2.544 -4.234 1.00 0.00 C ATOM 266 CG1 ILE A 668 -5.071 3.884 -4.202 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.330 2.762 -4.338 1.00 0.00 C ATOM 268 CD1 ILE A 668 -5.755 4.969 -3.393 1.00 0.00 C ATOM 0 H ILE A 668 -6.715 0.235 -3.856 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.427 1.445 -3.023 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.500 2.001 -5.121 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.075 3.717 -3.793 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -4.941 4.238 -5.225 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -7.551 3.362 -5.221 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.832 1.798 -4.420 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -7.685 3.282 -3.448 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -5.155 5.879 -3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -6.741 5.169 -3.813 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -5.861 4.640 -2.359 1.00 0.00 H new ATOM 280 N GLU A 669 -6.985 2.333 -1.200 1.00 0.00 N ATOM 281 CA GLU A 669 -7.372 3.035 0.018 1.00 0.00 C ATOM 282 C GLU A 669 -6.659 2.431 1.217 1.00 0.00 C ATOM 283 O GLU A 669 -5.878 3.105 1.889 1.00 0.00 O ATOM 284 CB GLU A 669 -8.888 2.983 0.217 1.00 0.00 C ATOM 285 CG GLU A 669 -9.436 4.156 1.014 1.00 0.00 C ATOM 286 CD GLU A 669 -10.918 4.375 0.782 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.652 3.374 0.636 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.346 5.548 0.746 1.00 0.00 O ATOM 0 H GLU A 669 -7.707 1.727 -1.591 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.078 4.080 -0.078 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.374 2.958 -0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.148 2.055 0.726 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.260 3.984 2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.892 5.061 0.743 1.00 0.00 H new ATOM 295 N GLU A 670 -6.907 1.151 1.470 1.00 0.00 N ATOM 296 CA GLU A 670 -6.255 0.465 2.576 1.00 0.00 C ATOM 297 C GLU A 670 -4.745 0.520 2.398 1.00 0.00 C ATOM 298 O GLU A 670 -3.990 0.409 3.364 1.00 0.00 O ATOM 299 CB GLU A 670 -6.728 -0.988 2.663 1.00 0.00 C ATOM 300 CG GLU A 670 -7.889 -1.195 3.622 1.00 0.00 C ATOM 301 CD GLU A 670 -9.147 -0.475 3.177 1.00 0.00 C ATOM 302 OE1 GLU A 670 -9.318 0.705 3.547 1.00 0.00 O ATOM 303 OE2 GLU A 670 -9.961 -1.092 2.458 1.00 0.00 O ATOM 0 H GLU A 670 -7.549 0.572 0.929 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.522 0.966 3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.024 -1.325 1.670 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.893 -1.615 2.976 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.097 -2.261 3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.604 -0.842 4.613 1.00 0.00 H new ATOM 310 N ALA A 671 -4.310 0.713 1.152 1.00 0.00 N ATOM 311 CA ALA A 671 -2.893 0.806 0.852 1.00 0.00 C ATOM 312 C ALA A 671 -2.270 1.958 1.622 1.00 0.00 C ATOM 313 O ALA A 671 -1.132 1.867 2.075 1.00 0.00 O ATOM 314 CB ALA A 671 -2.678 0.996 -0.641 1.00 0.00 C ATOM 0 H ALA A 671 -4.922 0.807 0.341 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.411 -0.123 1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.610 1.064 -0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.100 0.148 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.170 1.913 -0.966 1.00 0.00 H new ATOM 320 N GLU A 672 -3.027 3.046 1.773 1.00 0.00 N ATOM 321 CA GLU A 672 -2.536 4.213 2.499 1.00 0.00 C ATOM 322 C GLU A 672 -1.908 3.800 3.826 1.00 0.00 C ATOM 323 O GLU A 672 -0.902 4.367 4.251 1.00 0.00 O ATOM 324 CB GLU A 672 -3.670 5.214 2.739 1.00 0.00 C ATOM 325 CG GLU A 672 -3.347 6.622 2.268 1.00 0.00 C ATOM 326 CD GLU A 672 -4.263 7.665 2.878 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.364 7.293 3.336 1.00 0.00 O ATOM 328 OE2 GLU A 672 -3.879 8.854 2.898 1.00 0.00 O ATOM 0 H GLU A 672 -3.974 3.141 1.405 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.770 4.693 1.890 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.566 4.865 2.226 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.901 5.240 3.804 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -2.314 6.858 2.522 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -3.426 6.665 1.182 1.00 0.00 H new ATOM 335 N ALA A 673 -2.496 2.796 4.465 1.00 0.00 N ATOM 336 CA ALA A 673 -1.976 2.298 5.730 1.00 0.00 C ATOM 337 C ALA A 673 -0.597 1.705 5.533 1.00 0.00 C ATOM 338 O ALA A 673 0.407 2.254 5.986 1.00 0.00 O ATOM 339 CB ALA A 673 -2.902 1.241 6.305 1.00 0.00 C ATOM 0 H ALA A 673 -3.329 2.313 4.129 1.00 0.00 H new ATOM 0 HA ALA A 673 -1.913 3.134 6.426 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.498 0.879 7.251 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -3.888 1.674 6.473 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -2.985 0.410 5.604 1.00 0.00 H new ATOM 345 N ILE A 674 -0.564 0.578 4.839 1.00 0.00 N ATOM 346 CA ILE A 674 0.678 -0.107 4.554 1.00 0.00 C ATOM 347 C ILE A 674 1.649 0.833 3.841 1.00 0.00 C ATOM 348 O ILE A 674 2.859 0.649 3.899 1.00 0.00 O ATOM 349 CB ILE A 674 0.413 -1.369 3.706 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.668 -2.242 3.605 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.106 -0.990 2.326 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.708 -1.708 2.649 1.00 0.00 C ATOM 0 H ILE A 674 -1.393 0.119 4.462 1.00 0.00 H new ATOM 0 HA ILE A 674 1.131 -0.418 5.495 1.00 0.00 H new ATOM 0 HB ILE A 674 -0.356 -1.957 4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.113 -2.337 4.595 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.378 -3.244 3.288 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.286 -1.894 1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.037 -0.432 2.428 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.633 -0.372 1.816 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.566 -2.380 2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.281 -1.639 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 674 3.028 -0.719 2.975 1.00 0.00 H new ATOM 364 N GLU A 675 1.106 1.859 3.184 1.00 0.00 N ATOM 365 CA GLU A 675 1.927 2.833 2.481 1.00 0.00 C ATOM 366 C GLU A 675 2.576 3.809 3.460 1.00 0.00 C ATOM 367 O GLU A 675 3.507 4.526 3.102 1.00 0.00 O ATOM 368 CB GLU A 675 1.090 3.599 1.455 1.00 0.00 C ATOM 369 CG GLU A 675 1.921 4.323 0.409 1.00 0.00 C ATOM 370 CD GLU A 675 1.185 4.492 -0.905 1.00 0.00 C ATOM 371 OE1 GLU A 675 1.177 3.535 -1.708 1.00 0.00 O ATOM 372 OE2 GLU A 675 0.615 5.580 -1.132 1.00 0.00 O ATOM 0 H GLU A 675 0.103 2.033 3.127 1.00 0.00 H new ATOM 0 HA GLU A 675 2.717 2.292 1.959 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.418 2.902 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 675 0.466 4.325 1.977 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.205 5.304 0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.844 3.769 0.236 1.00 0.00 H new ATOM 379 N LYS A 676 2.084 3.837 4.698 1.00 0.00 N ATOM 380 CA LYS A 676 2.641 4.731 5.708 1.00 0.00 C ATOM 381 C LYS A 676 3.891 4.134 6.330 1.00 0.00 C ATOM 382 O LYS A 676 4.732 4.862 6.858 1.00 0.00 O ATOM 383 CB LYS A 676 1.603 5.040 6.788 1.00 0.00 C ATOM 384 CG LYS A 676 2.104 5.992 7.861 1.00 0.00 C ATOM 385 CD LYS A 676 1.235 5.933 9.107 1.00 0.00 C ATOM 386 CE LYS A 676 1.062 7.308 9.731 1.00 0.00 C ATOM 387 NZ LYS A 676 0.974 7.239 11.215 1.00 0.00 N ATOM 0 H LYS A 676 1.310 3.257 5.022 1.00 0.00 H new ATOM 0 HA LYS A 676 2.916 5.664 5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.719 5.470 6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.292 4.107 7.258 1.00 0.00 H new ATOM 0 HG2 LYS A 676 3.132 5.741 8.121 1.00 0.00 H new ATOM 0 HG3 LYS A 676 2.114 7.010 7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.258 5.523 8.851 1.00 0.00 H new ATOM 0 HD3 LYS A 676 1.685 5.256 9.834 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.901 7.943 9.447 1.00 0.00 H new ATOM 0 HE3 LYS A 676 0.160 7.775 9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 0.857 8.198 11.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 0.159 6.654 11.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 1.845 6.817 11.595 1.00 0.00 H new ATOM 401 N THR A 677 4.040 2.817 6.244 1.00 0.00 N ATOM 402 CA THR A 677 5.232 2.185 6.784 1.00 0.00 C ATOM 403 C THR A 677 6.412 2.493 5.873 1.00 0.00 C ATOM 404 O THR A 677 7.569 2.387 6.280 1.00 0.00 O ATOM 405 CB THR A 677 5.047 0.677 6.948 1.00 0.00 C ATOM 406 OG1 THR A 677 3.868 0.244 6.291 1.00 0.00 O ATOM 407 CG2 THR A 677 4.946 0.244 8.395 1.00 0.00 C ATOM 0 H THR A 677 3.367 2.181 5.816 1.00 0.00 H new ATOM 0 HA THR A 677 5.423 2.588 7.778 1.00 0.00 H new ATOM 0 HB THR A 677 5.936 0.225 6.508 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.770 0.726 5.443 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.816 -0.837 8.443 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.858 0.523 8.923 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.092 0.733 8.862 1.00 0.00 H new ATOM 415 N LEU A 678 6.107 2.917 4.638 1.00 0.00 N ATOM 416 CA LEU A 678 7.143 3.285 3.683 1.00 0.00 C ATOM 417 C LEU A 678 8.098 4.260 4.347 1.00 0.00 C ATOM 418 O LEU A 678 9.311 4.202 4.142 1.00 0.00 O ATOM 419 CB LEU A 678 6.526 3.925 2.437 1.00 0.00 C ATOM 420 CG LEU A 678 6.567 3.066 1.171 1.00 0.00 C ATOM 421 CD1 LEU A 678 5.233 3.129 0.443 1.00 0.00 C ATOM 422 CD2 LEU A 678 7.700 3.515 0.257 1.00 0.00 C ATOM 0 H LEU A 678 5.154 3.011 4.286 1.00 0.00 H new ATOM 0 HA LEU A 678 7.681 2.389 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.487 4.174 2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.044 4.863 2.236 1.00 0.00 H new ATOM 0 HG LEU A 678 6.752 2.032 1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.279 2.513 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.444 2.759 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.019 4.161 0.164 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.714 2.893 -0.638 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.547 4.556 -0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.651 3.418 0.781 1.00 0.00 H new ATOM 434 N LYS A 679 7.536 5.142 5.171 1.00 0.00 N ATOM 435 CA LYS A 679 8.339 6.115 5.899 1.00 0.00 C ATOM 436 C LYS A 679 8.956 5.460 7.137 1.00 0.00 C ATOM 437 O LYS A 679 8.858 5.985 8.247 1.00 0.00 O ATOM 438 CB LYS A 679 7.482 7.319 6.300 1.00 0.00 C ATOM 439 CG LYS A 679 8.095 8.656 5.916 1.00 0.00 C ATOM 440 CD LYS A 679 7.779 9.020 4.474 1.00 0.00 C ATOM 441 CE LYS A 679 8.985 9.620 3.771 1.00 0.00 C ATOM 442 NZ LYS A 679 8.869 11.097 3.631 1.00 0.00 N ATOM 0 H LYS A 679 6.533 5.201 5.349 1.00 0.00 H new ATOM 0 HA LYS A 679 9.142 6.466 5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.502 7.230 5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.322 7.298 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 679 7.718 9.434 6.580 1.00 0.00 H new ATOM 0 HG3 LYS A 679 9.175 8.615 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 679 7.450 8.130 3.937 1.00 0.00 H new ATOM 0 HD3 LYS A 679 6.953 9.730 4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 679 9.889 9.378 4.331 1.00 0.00 H new ATOM 0 HE3 LYS A 679 9.091 9.169 2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 9.712 11.467 3.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 8.021 11.327 3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 8.793 11.530 4.573 1.00 0.00 H new