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 Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 74:sc= -10.4! 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 5:sc= 0.909 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 677 THR OG1 : rot 88:sc= 0.734 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.507 3.168 7.214 1.00 0.00 N ATOM 32 CA TYR A 654 4.949 2.732 5.889 1.00 0.00 C ATOM 33 C TYR A 654 3.817 2.789 4.866 1.00 0.00 C ATOM 34 O TYR A 654 4.050 2.621 3.669 1.00 0.00 O ATOM 35 CB TYR A 654 5.529 1.312 5.954 1.00 0.00 C ATOM 36 CG TYR A 654 4.538 0.230 6.354 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.325 0.538 6.967 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.827 -1.114 6.126 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.441 -0.445 7.337 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.937 -2.107 6.493 1.00 0.00 C ATOM 41 CZ TYR A 654 2.747 -1.767 7.099 1.00 0.00 C ATOM 42 OH TYR A 654 1.860 -2.752 7.469 1.00 0.00 O ATOM 0 HA TYR A 654 5.728 3.422 5.564 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.944 1.060 4.978 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.356 1.306 6.664 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.075 1.572 7.155 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.761 -1.384 5.655 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.508 -0.183 7.813 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.174 -3.144 6.306 1.00 0.00 H new ATOM 0 HH TYR A 654 2.226 -3.629 7.230 1.00 0.00 H new ATOM 52 N SER A 655 2.594 3.028 5.334 1.00 0.00 N ATOM 53 CA SER A 655 1.432 3.106 4.453 1.00 0.00 C ATOM 54 C SER A 655 1.710 3.960 3.225 1.00 0.00 C ATOM 55 O SER A 655 1.161 3.714 2.158 1.00 0.00 O ATOM 56 CB SER A 655 0.236 3.682 5.206 1.00 0.00 C ATOM 57 OG SER A 655 0.275 5.098 5.225 1.00 0.00 O ATOM 0 H SER A 655 2.382 3.171 6.321 1.00 0.00 H new ATOM 0 HA SER A 655 1.209 2.092 4.121 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.689 3.348 4.735 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.229 3.302 6.228 1.00 0.00 H new ATOM 0 HG SER A 655 0.037 5.444 4.339 1.00 0.00 H new ATOM 63 N ALA A 656 2.554 4.969 3.380 1.00 0.00 N ATOM 64 CA ALA A 656 2.877 5.849 2.267 1.00 0.00 C ATOM 65 C ALA A 656 3.558 5.089 1.152 1.00 0.00 C ATOM 66 O ALA A 656 3.026 4.968 0.049 1.00 0.00 O ATOM 67 CB ALA A 656 3.761 6.997 2.726 1.00 0.00 C ATOM 0 H ALA A 656 3.024 5.198 4.256 1.00 0.00 H new ATOM 0 HA ALA A 656 1.940 6.256 1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.990 7.642 1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.240 7.574 3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.688 6.600 3.140 1.00 0.00 H new ATOM 73 N GLN A 657 4.737 4.575 1.446 1.00 0.00 N ATOM 74 CA GLN A 657 5.489 3.822 0.457 1.00 0.00 C ATOM 75 C GLN A 657 4.789 2.504 0.163 1.00 0.00 C ATOM 76 O GLN A 657 4.932 1.942 -0.922 1.00 0.00 O ATOM 77 CB GLN A 657 6.930 3.552 0.915 1.00 0.00 C ATOM 78 CG GLN A 657 7.322 4.266 2.193 1.00 0.00 C ATOM 79 CD GLN A 657 8.820 4.269 2.428 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.324 3.580 3.314 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.541 5.050 1.632 1.00 0.00 N ATOM 0 H GLN A 657 5.193 4.663 2.354 1.00 0.00 H new ATOM 0 HA GLN A 657 5.535 4.426 -0.449 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.058 2.479 1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.614 3.852 0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.963 5.294 2.154 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.827 3.787 3.038 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.082 5.605 0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.554 5.095 1.743 1.00 0.00 H new ATOM 90 N TRP A 658 4.034 2.011 1.144 1.00 0.00 N ATOM 91 CA TRP A 658 3.323 0.754 0.988 1.00 0.00 C ATOM 92 C TRP A 658 2.046 0.940 0.191 1.00 0.00 C ATOM 93 O TRP A 658 1.635 0.041 -0.538 1.00 0.00 O ATOM 94 CB TRP A 658 3.001 0.133 2.349 1.00 0.00 C ATOM 95 CG TRP A 658 3.963 -0.938 2.767 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.678 -2.040 3.520 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.362 -1.013 2.462 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.811 -2.793 3.705 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.858 -2.183 3.065 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.245 -0.205 1.738 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.192 -2.564 2.967 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.570 -0.585 1.642 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.032 -1.756 2.253 1.00 0.00 C ATOM 0 H TRP A 658 3.903 2.464 2.048 1.00 0.00 H new ATOM 0 HA TRP A 658 3.978 0.077 0.440 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.995 0.919 3.104 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.995 -0.286 2.318 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.702 -2.284 3.913 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.865 -3.664 4.233 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.897 0.700 1.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.552 -3.467 3.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.260 0.032 1.086 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.073 -2.027 2.159 1.00 0.00 H new ATOM 114 N ALA A 659 1.428 2.113 0.300 1.00 0.00 N ATOM 115 CA ALA A 659 0.217 2.372 -0.455 1.00 0.00 C ATOM 116 C ALA A 659 0.600 2.657 -1.892 1.00 0.00 C ATOM 117 O ALA A 659 -0.153 2.379 -2.821 1.00 0.00 O ATOM 118 CB ALA A 659 -0.573 3.532 0.135 1.00 0.00 C ATOM 0 H ALA A 659 1.742 2.882 0.892 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.429 1.496 -0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.474 3.697 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.852 3.297 1.162 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.040 4.433 0.122 1.00 0.00 H new ATOM 124 N GLU A 660 1.807 3.194 -2.054 1.00 0.00 N ATOM 125 CA GLU A 660 2.345 3.505 -3.363 1.00 0.00 C ATOM 126 C GLU A 660 2.260 2.292 -4.264 1.00 0.00 C ATOM 127 O GLU A 660 2.062 2.410 -5.474 1.00 0.00 O ATOM 128 CB GLU A 660 3.801 3.948 -3.232 1.00 0.00 C ATOM 129 CG GLU A 660 4.027 5.380 -3.654 1.00 0.00 C ATOM 130 CD GLU A 660 5.396 5.899 -3.260 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.390 5.172 -3.470 1.00 0.00 O ATOM 132 OE2 GLU A 660 5.474 7.031 -2.741 1.00 0.00 O ATOM 0 H GLU A 660 2.432 3.423 -1.281 1.00 0.00 H new ATOM 0 HA GLU A 660 1.760 4.313 -3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 660 4.119 3.827 -2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 660 4.429 3.294 -3.837 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.911 5.458 -4.735 1.00 0.00 H new ATOM 0 HG3 GLU A 660 3.261 6.012 -3.205 1.00 0.00 H new ATOM 139 N TYR A 661 2.410 1.125 -3.662 1.00 0.00 N ATOM 140 CA TYR A 661 2.345 -0.113 -4.409 1.00 0.00 C ATOM 141 C TYR A 661 0.919 -0.401 -4.812 1.00 0.00 C ATOM 142 O TYR A 661 0.602 -0.479 -5.993 1.00 0.00 O ATOM 143 CB TYR A 661 2.924 -1.245 -3.574 1.00 0.00 C ATOM 144 CG TYR A 661 4.379 -1.020 -3.288 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.248 -0.775 -4.333 1.00 0.00 C ATOM 146 CD2 TYR A 661 4.882 -1.017 -1.994 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.579 -0.541 -4.113 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.222 -0.773 -1.757 1.00 0.00 C ATOM 149 CZ TYR A 661 7.068 -0.535 -2.822 1.00 0.00 C ATOM 150 OH TYR A 661 8.402 -0.284 -2.594 1.00 0.00 O ATOM 0 H TYR A 661 2.577 1.012 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 661 2.937 -0.022 -5.320 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.375 -1.326 -2.636 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.796 -2.191 -4.101 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.870 -0.768 -5.345 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.219 -1.207 -1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.243 -0.362 -4.946 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.604 -0.769 -0.747 1.00 0.00 H new ATOM 0 HH TYR A 661 8.581 -0.316 -1.631 1.00 0.00 H new ATOM 160 N TYR A 662 0.056 -0.526 -3.827 1.00 0.00 N ATOM 161 CA TYR A 662 -1.347 -0.779 -4.085 1.00 0.00 C ATOM 162 C TYR A 662 -1.944 0.339 -4.923 1.00 0.00 C ATOM 163 O TYR A 662 -2.953 0.146 -5.590 1.00 0.00 O ATOM 164 CB TYR A 662 -2.084 -0.946 -2.765 1.00 0.00 C ATOM 165 CG TYR A 662 -1.344 -1.870 -1.842 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.368 -3.243 -2.035 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.587 -1.363 -0.808 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.655 -4.085 -1.207 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.131 -2.187 0.023 1.00 0.00 C ATOM 170 CZ TYR A 662 0.097 -3.552 -0.176 1.00 0.00 C ATOM 171 OH TYR A 662 0.813 -4.386 0.651 1.00 0.00 O ATOM 0 H TYR A 662 0.300 -0.457 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.452 -1.702 -4.655 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.206 0.027 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.084 -1.338 -2.951 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.952 -3.658 -2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.558 -0.295 -0.648 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.684 -5.153 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.719 -1.769 0.827 1.00 0.00 H new ATOM 0 HH TYR A 662 1.287 -3.853 1.322 1.00 0.00 H new ATOM 181 N ARG A 663 -1.298 1.504 -4.912 1.00 0.00 N ATOM 182 CA ARG A 663 -1.776 2.623 -5.705 1.00 0.00 C ATOM 183 C ARG A 663 -1.336 2.480 -7.158 1.00 0.00 C ATOM 184 O ARG A 663 -1.695 3.295 -8.007 1.00 0.00 O ATOM 185 CB ARG A 663 -1.276 3.953 -5.133 1.00 0.00 C ATOM 186 CG ARG A 663 -2.354 4.748 -4.413 1.00 0.00 C ATOM 187 CD ARG A 663 -2.061 4.869 -2.927 1.00 0.00 C ATOM 188 NE ARG A 663 -0.988 5.823 -2.656 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.145 7.144 -2.686 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.328 7.672 -2.975 1.00 0.00 N ATOM 191 NH2 ARG A 663 -0.117 7.940 -2.426 1.00 0.00 N ATOM 0 H ARG A 663 -0.455 1.691 -4.369 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.865 2.618 -5.666 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.457 3.757 -4.441 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.870 4.558 -5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.428 5.743 -4.852 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.320 4.264 -4.556 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.965 5.182 -2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.785 3.892 -2.531 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.064 5.455 -2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.122 7.064 -3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.443 8.685 -2.997 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.794 7.540 -2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -0.237 8.953 -2.449 1.00 0.00 H new ATOM 205 N SER A 664 -0.554 1.439 -7.441 1.00 0.00 N ATOM 206 CA SER A 664 -0.074 1.200 -8.792 1.00 0.00 C ATOM 207 C SER A 664 0.418 -0.235 -8.967 1.00 0.00 C ATOM 208 O SER A 664 1.216 -0.529 -9.857 1.00 0.00 O ATOM 209 CB SER A 664 1.017 2.202 -9.134 1.00 0.00 C ATOM 210 OG SER A 664 1.743 1.807 -10.286 1.00 0.00 O ATOM 0 H SER A 664 -0.243 0.753 -6.753 1.00 0.00 H new ATOM 0 HA SER A 664 -0.906 1.336 -9.483 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.572 3.183 -9.302 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.699 2.301 -8.289 1.00 0.00 H new ATOM 0 HG SER A 664 1.340 0.999 -10.666 1.00 0.00 H new ATOM 216 N VAL A 665 -0.091 -1.127 -8.125 1.00 0.00 N ATOM 217 CA VAL A 665 0.259 -2.537 -8.188 1.00 0.00 C ATOM 218 C VAL A 665 -1.000 -3.380 -8.391 1.00 0.00 C ATOM 219 O VAL A 665 -0.924 -4.593 -8.584 1.00 0.00 O ATOM 220 CB VAL A 665 1.021 -3.003 -6.916 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.068 -3.312 -5.762 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.892 -4.210 -7.230 1.00 0.00 C ATOM 0 H VAL A 665 -0.753 -0.893 -7.385 1.00 0.00 H new ATOM 0 HA VAL A 665 0.928 -2.675 -9.037 1.00 0.00 H new ATOM 0 HB VAL A 665 1.661 -2.180 -6.597 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.641 -3.634 -4.893 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.501 -2.417 -5.510 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.618 -4.106 -6.059 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.418 -4.523 -6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.266 -5.028 -7.587 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.617 -3.945 -8.000 1.00 0.00 H new ATOM 232 N GLY A 666 -2.163 -2.719 -8.349 1.00 0.00 N ATOM 233 CA GLY A 666 -3.421 -3.416 -8.534 1.00 0.00 C ATOM 234 C GLY A 666 -4.256 -3.451 -7.270 1.00 0.00 C ATOM 235 O GLY A 666 -4.677 -4.520 -6.830 1.00 0.00 O ATOM 0 H GLY A 666 -2.249 -1.715 -8.190 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.989 -2.930 -9.327 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.223 -4.436 -8.863 1.00 0.00 H new ATOM 239 N LYS A 667 -4.493 -2.281 -6.679 1.00 0.00 N ATOM 240 CA LYS A 667 -5.282 -2.197 -5.453 1.00 0.00 C ATOM 241 C LYS A 667 -5.337 -0.764 -4.918 1.00 0.00 C ATOM 242 O LYS A 667 -5.282 -0.549 -3.710 1.00 0.00 O ATOM 243 CB LYS A 667 -4.690 -3.126 -4.386 1.00 0.00 C ATOM 244 CG LYS A 667 -5.681 -4.134 -3.828 1.00 0.00 C ATOM 245 CD LYS A 667 -5.449 -5.522 -4.400 1.00 0.00 C ATOM 246 CE LYS A 667 -5.975 -6.603 -3.470 1.00 0.00 C ATOM 247 NZ LYS A 667 -6.292 -7.860 -4.201 1.00 0.00 N ATOM 0 H LYS A 667 -4.152 -1.385 -7.027 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.300 -2.509 -5.688 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.844 -3.663 -4.815 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.302 -2.521 -3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -5.594 -4.168 -2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -6.697 -3.811 -4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -5.940 -5.604 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -4.383 -5.673 -4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -5.234 -6.809 -2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -6.870 -6.242 -2.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -6.648 -8.571 -3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -7.018 -7.669 -4.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -5.432 -8.219 -4.663 1.00 0.00 H new ATOM 261 N ILE A 668 -5.449 0.216 -5.817 1.00 0.00 N ATOM 262 CA ILE A 668 -5.515 1.624 -5.408 1.00 0.00 C ATOM 263 C ILE A 668 -6.551 1.803 -4.317 1.00 0.00 C ATOM 264 O ILE A 668 -6.260 2.306 -3.232 1.00 0.00 O ATOM 265 CB ILE A 668 -5.879 2.548 -6.592 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.650 2.812 -7.449 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.472 3.866 -6.102 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.097 1.570 -8.102 1.00 0.00 C ATOM 0 H ILE A 668 -5.496 0.065 -6.825 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.526 1.899 -5.041 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.633 2.042 -7.195 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.904 3.537 -8.222 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.875 3.264 -6.830 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.718 4.495 -6.958 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.376 3.667 -5.526 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.746 4.379 -5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.222 1.831 -8.698 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.812 0.851 -7.334 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.857 1.129 -8.747 1.00 0.00 H new ATOM 280 N GLU A 669 -7.759 1.376 -4.624 1.00 0.00 N ATOM 281 CA GLU A 669 -8.867 1.462 -3.696 1.00 0.00 C ATOM 282 C GLU A 669 -8.480 0.860 -2.353 1.00 0.00 C ATOM 283 O GLU A 669 -8.878 1.354 -1.299 1.00 0.00 O ATOM 284 CB GLU A 669 -10.061 0.736 -4.301 1.00 0.00 C ATOM 285 CG GLU A 669 -11.387 1.447 -4.083 1.00 0.00 C ATOM 286 CD GLU A 669 -11.803 2.284 -5.277 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.472 1.738 -6.180 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.460 3.485 -5.309 1.00 0.00 O ATOM 0 H GLU A 669 -8.000 0.960 -5.524 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.131 2.505 -3.522 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.896 0.615 -5.372 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.121 -0.264 -3.873 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.161 0.708 -3.874 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.312 2.087 -3.204 1.00 0.00 H new ATOM 295 N GLU A 670 -7.670 -0.188 -2.402 1.00 0.00 N ATOM 296 CA GLU A 670 -7.191 -0.831 -1.191 1.00 0.00 C ATOM 297 C GLU A 670 -6.019 -0.042 -0.633 1.00 0.00 C ATOM 298 O GLU A 670 -5.775 -0.049 0.574 1.00 0.00 O ATOM 299 CB GLU A 670 -6.777 -2.277 -1.470 1.00 0.00 C ATOM 300 CG GLU A 670 -6.565 -3.103 -0.212 1.00 0.00 C ATOM 301 CD GLU A 670 -7.870 -3.568 0.405 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.678 -2.705 0.804 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.081 -4.796 0.491 1.00 0.00 O ATOM 0 H GLU A 670 -7.332 -0.609 -3.267 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.997 -0.850 -0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.542 -2.753 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.856 -2.276 -2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -5.950 -3.971 -0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -6.012 -2.512 0.518 1.00 0.00 H new ATOM 310 N ALA A 671 -5.307 0.668 -1.512 1.00 0.00 N ATOM 311 CA ALA A 671 -4.190 1.480 -1.075 1.00 0.00 C ATOM 312 C ALA A 671 -4.692 2.559 -0.136 1.00 0.00 C ATOM 313 O ALA A 671 -4.022 2.912 0.836 1.00 0.00 O ATOM 314 CB ALA A 671 -3.457 2.080 -2.259 1.00 0.00 C ATOM 0 H ALA A 671 -5.488 0.692 -2.516 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.478 0.850 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.623 2.685 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.079 1.280 -2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.141 2.707 -2.831 1.00 0.00 H new ATOM 320 N GLU A 672 -5.901 3.053 -0.404 1.00 0.00 N ATOM 321 CA GLU A 672 -6.500 4.057 0.459 1.00 0.00 C ATOM 322 C GLU A 672 -6.679 3.469 1.853 1.00 0.00 C ATOM 323 O GLU A 672 -6.722 4.192 2.848 1.00 0.00 O ATOM 324 CB GLU A 672 -7.847 4.519 -0.105 1.00 0.00 C ATOM 325 CG GLU A 672 -7.800 4.865 -1.585 1.00 0.00 C ATOM 326 CD GLU A 672 -7.816 6.362 -1.835 1.00 0.00 C ATOM 327 OE1 GLU A 672 -8.857 6.997 -1.567 1.00 0.00 O ATOM 328 OE2 GLU A 672 -6.787 6.897 -2.299 1.00 0.00 O ATOM 0 H GLU A 672 -6.474 2.776 -1.201 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.844 4.926 0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.586 3.734 0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.185 5.392 0.453 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.900 4.436 -2.026 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.651 4.407 -2.089 1.00 0.00 H new ATOM 335 N ALA A 673 -6.749 2.138 1.910 1.00 0.00 N ATOM 336 CA ALA A 673 -6.886 1.431 3.171 1.00 0.00 C ATOM 337 C ALA A 673 -5.540 1.372 3.875 1.00 0.00 C ATOM 338 O ALA A 673 -5.461 1.434 5.102 1.00 0.00 O ATOM 339 CB ALA A 673 -7.433 0.030 2.940 1.00 0.00 C ATOM 0 H ALA A 673 -6.712 1.532 1.091 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.591 1.969 3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.529 -0.485 3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.411 0.095 2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.751 -0.525 2.296 1.00 0.00 H new ATOM 345 N ILE A 674 -4.478 1.274 3.080 1.00 0.00 N ATOM 346 CA ILE A 674 -3.125 1.230 3.612 1.00 0.00 C ATOM 347 C ILE A 674 -2.820 2.519 4.351 1.00 0.00 C ATOM 348 O ILE A 674 -2.336 2.499 5.479 1.00 0.00 O ATOM 349 CB ILE A 674 -2.085 1.018 2.486 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.912 -0.466 2.212 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.739 1.637 2.831 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.743 -0.951 1.065 1.00 0.00 C ATOM 0 H ILE A 674 -4.532 1.224 2.063 1.00 0.00 H new ATOM 0 HA ILE A 674 -3.060 0.387 4.300 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.462 1.517 1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.862 -0.671 2.005 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.176 -1.028 3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.039 1.465 2.013 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.860 2.709 2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.352 1.181 3.742 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.575 -2.018 0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.797 -0.775 1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.463 -0.413 0.159 1.00 0.00 H new ATOM 364 N GLU A 675 -3.105 3.643 3.705 1.00 0.00 N ATOM 365 CA GLU A 675 -2.858 4.946 4.302 1.00 0.00 C ATOM 366 C GLU A 675 -3.402 5.001 5.725 1.00 0.00 C ATOM 367 O GLU A 675 -2.878 5.726 6.571 1.00 0.00 O ATOM 368 CB GLU A 675 -3.475 6.046 3.437 1.00 0.00 C ATOM 369 CG GLU A 675 -2.452 7.027 2.885 1.00 0.00 C ATOM 370 CD GLU A 675 -3.095 8.225 2.215 1.00 0.00 C ATOM 371 OE1 GLU A 675 -3.953 8.022 1.331 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.740 9.367 2.575 1.00 0.00 O ATOM 0 H GLU A 675 -3.507 3.677 2.768 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.781 5.109 4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.012 5.587 2.607 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.210 6.593 4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.809 7.370 3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -1.813 6.514 2.167 1.00 0.00 H new ATOM 379 N LYS A 676 -4.440 4.214 5.996 1.00 0.00 N ATOM 380 CA LYS A 676 -5.021 4.169 7.331 1.00 0.00 C ATOM 381 C LYS A 676 -4.030 3.560 8.319 1.00 0.00 C ATOM 382 O LYS A 676 -4.049 3.875 9.508 1.00 0.00 O ATOM 383 CB LYS A 676 -6.325 3.367 7.323 1.00 0.00 C ATOM 384 CG LYS A 676 -7.458 4.039 8.081 1.00 0.00 C ATOM 385 CD LYS A 676 -8.729 3.207 8.036 1.00 0.00 C ATOM 386 CE LYS A 676 -9.501 3.438 6.747 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.973 3.415 6.969 1.00 0.00 N ATOM 0 H LYS A 676 -4.892 3.604 5.314 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.246 5.189 7.645 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.636 3.205 6.291 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.140 2.385 7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.161 4.195 9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.650 5.023 7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.477 2.150 8.126 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -9.360 3.458 8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.214 4.398 6.319 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.232 2.672 6.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.463 3.576 6.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -11.252 2.490 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -11.234 4.163 7.643 1.00 0.00 H new ATOM 401 N THR A 677 -3.151 2.697 7.812 1.00 0.00 N ATOM 402 CA THR A 677 -2.139 2.060 8.647 1.00 0.00 C ATOM 403 C THR A 677 -1.167 3.105 9.176 1.00 0.00 C ATOM 404 O THR A 677 -0.633 2.973 10.275 1.00 0.00 O ATOM 405 CB THR A 677 -1.373 0.986 7.865 1.00 0.00 C ATOM 406 OG1 THR A 677 -2.135 0.507 6.769 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.996 -0.206 8.714 1.00 0.00 C ATOM 0 H THR A 677 -3.121 2.425 6.830 1.00 0.00 H new ATOM 0 HA THR A 677 -2.645 1.578 9.484 1.00 0.00 H new ATOM 0 HB THR A 677 -0.464 1.478 7.520 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.972 1.072 5.985 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.456 -0.931 8.104 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.361 0.120 9.537 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.899 -0.668 9.113 1.00 0.00 H new ATOM 415 N LEU A 678 -0.954 4.154 8.384 1.00 0.00 N ATOM 416 CA LEU A 678 -0.058 5.237 8.772 1.00 0.00 C ATOM 417 C LEU A 678 -0.426 5.740 10.157 1.00 0.00 C ATOM 418 O LEU A 678 0.440 6.089 10.959 1.00 0.00 O ATOM 419 CB LEU A 678 -0.149 6.381 7.758 1.00 0.00 C ATOM 420 CG LEU A 678 1.186 6.904 7.221 1.00 0.00 C ATOM 421 CD1 LEU A 678 2.165 5.764 6.975 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.952 7.695 5.944 1.00 0.00 C ATOM 0 H LEU A 678 -1.390 4.275 7.470 1.00 0.00 H new ATOM 0 HA LEU A 678 0.965 4.862 8.790 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.752 6.046 6.914 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.682 7.211 8.222 1.00 0.00 H new ATOM 0 HG LEU A 678 1.627 7.561 7.971 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.104 6.166 6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 678 2.350 5.235 7.910 1.00 0.00 H new ATOM 0 HD13 LEU A 678 1.743 5.073 6.245 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.905 8.065 5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.490 7.050 5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.293 8.537 6.153 1.00 0.00 H new ATOM 434 N LYS A 679 -1.724 5.755 10.432 1.00 0.00 N ATOM 435 CA LYS A 679 -2.226 6.194 11.723 1.00 0.00 C ATOM 436 C LYS A 679 -1.619 5.357 12.850 1.00 0.00 C ATOM 437 O LYS A 679 -1.599 5.777 14.007 1.00 0.00 O ATOM 438 CB LYS A 679 -3.748 6.085 11.742 1.00 0.00 C ATOM 439 CG LYS A 679 -4.376 6.516 13.057 1.00 0.00 C ATOM 440 CD LYS A 679 -5.761 7.108 12.845 1.00 0.00 C ATOM 441 CE LYS A 679 -6.037 8.243 13.817 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.833 9.333 13.189 1.00 0.00 N ATOM 0 H LYS A 679 -2.448 5.467 9.774 1.00 0.00 H new ATOM 0 HA LYS A 679 -1.938 7.233 11.880 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.157 6.696 10.937 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.032 5.053 11.535 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.444 5.659 13.727 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.735 7.251 13.544 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -5.848 7.474 11.822 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.514 6.329 12.970 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -6.573 7.856 14.684 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.092 8.647 14.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -6.999 10.087 13.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.311 9.720 12.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.746 8.954 12.865 1.00 0.00 H new