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 142:sc= -3.8 USER MOD Single : A 657 GLN : amide:sc= -0.182 K(o=-0.18,f=-2.4!) 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 -39:sc= 1.12 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 83:sc= 0.0143 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.742 2.688 7.383 1.00 0.00 N ATOM 32 CA TYR A 654 5.095 2.423 5.991 1.00 0.00 C ATOM 33 C TYR A 654 3.900 2.607 5.059 1.00 0.00 C ATOM 34 O TYR A 654 4.048 2.557 3.841 1.00 0.00 O ATOM 35 CB TYR A 654 5.650 1.001 5.831 1.00 0.00 C ATOM 36 CG TYR A 654 4.841 -0.091 6.521 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.615 0.171 7.137 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.319 -1.398 6.558 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.906 -0.827 7.763 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.607 -2.402 7.185 1.00 0.00 C ATOM 41 CZ TYR A 654 3.402 -2.112 7.786 1.00 0.00 C ATOM 42 OH TYR A 654 2.691 -3.109 8.412 1.00 0.00 O ATOM 0 HA TYR A 654 5.863 3.146 5.715 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.711 0.769 4.768 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.668 0.979 6.221 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.217 1.175 7.121 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.263 -1.631 6.088 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.961 -0.604 8.236 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.994 -3.410 7.204 1.00 0.00 H new ATOM 0 HH TYR A 654 3.179 -3.956 8.336 1.00 0.00 H new ATOM 52 N SER A 655 2.718 2.813 5.634 1.00 0.00 N ATOM 53 CA SER A 655 1.496 2.991 4.855 1.00 0.00 C ATOM 54 C SER A 655 1.708 3.915 3.663 1.00 0.00 C ATOM 55 O SER A 655 1.045 3.773 2.639 1.00 0.00 O ATOM 56 CB SER A 655 0.380 3.525 5.759 1.00 0.00 C ATOM 57 OG SER A 655 -0.434 4.471 5.085 1.00 0.00 O ATOM 0 H SER A 655 2.581 2.861 6.644 1.00 0.00 H new ATOM 0 HA SER A 655 1.207 2.018 4.457 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.237 2.695 6.105 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.818 3.987 6.644 1.00 0.00 H new ATOM 0 HG SER A 655 -1.368 4.352 5.357 1.00 0.00 H new ATOM 63 N ALA A 656 2.628 4.855 3.790 1.00 0.00 N ATOM 64 CA ALA A 656 2.897 5.777 2.701 1.00 0.00 C ATOM 65 C ALA A 656 3.557 5.064 1.542 1.00 0.00 C ATOM 66 O ALA A 656 2.977 4.931 0.465 1.00 0.00 O ATOM 67 CB ALA A 656 3.769 6.930 3.167 1.00 0.00 C ATOM 0 H ALA A 656 3.195 4.999 4.625 1.00 0.00 H new ATOM 0 HA ALA A 656 1.941 6.179 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.955 7.606 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.261 7.471 3.965 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.717 6.542 3.538 1.00 0.00 H new ATOM 73 N GLN A 657 4.776 4.609 1.767 1.00 0.00 N ATOM 74 CA GLN A 657 5.511 3.912 0.734 1.00 0.00 C ATOM 75 C GLN A 657 4.877 2.557 0.444 1.00 0.00 C ATOM 76 O GLN A 657 5.127 1.961 -0.604 1.00 0.00 O ATOM 77 CB GLN A 657 6.976 3.737 1.139 1.00 0.00 C ATOM 78 CG GLN A 657 7.941 3.782 -0.035 1.00 0.00 C ATOM 79 CD GLN A 657 9.281 4.385 0.335 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.502 4.782 1.480 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.185 4.459 -0.635 1.00 0.00 N ATOM 0 H GLN A 657 5.274 4.710 2.652 1.00 0.00 H new ATOM 0 HA GLN A 657 5.472 4.513 -0.174 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.244 4.519 1.849 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.090 2.784 1.656 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.094 2.771 -0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.497 4.362 -0.844 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.959 4.118 -1.569 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.105 4.857 -0.446 1.00 0.00 H new ATOM 90 N TRP A 658 4.045 2.073 1.364 1.00 0.00 N ATOM 91 CA TRP A 658 3.380 0.797 1.167 1.00 0.00 C ATOM 92 C TRP A 658 2.120 1.001 0.357 1.00 0.00 C ATOM 93 O TRP A 658 1.798 0.197 -0.515 1.00 0.00 O ATOM 94 CB TRP A 658 3.050 0.124 2.503 1.00 0.00 C ATOM 95 CG TRP A 658 3.995 -0.982 2.857 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.680 -2.167 3.457 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.409 -1.010 2.629 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.812 -2.930 3.617 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.885 -2.240 3.117 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.319 -0.115 2.062 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.229 -2.595 3.052 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.653 -0.468 1.998 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.097 -1.701 2.490 1.00 0.00 C ATOM 0 H TRP A 658 3.820 2.542 2.241 1.00 0.00 H new ATOM 0 HA TRP A 658 4.058 0.138 0.625 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.066 0.874 3.294 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.036 -0.273 2.461 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.687 -2.462 3.761 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.847 -3.858 4.039 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.985 0.838 1.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.575 -3.545 3.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.364 0.218 1.562 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.146 -1.951 2.424 1.00 0.00 H new ATOM 114 N ALA A 659 1.420 2.098 0.622 1.00 0.00 N ATOM 115 CA ALA A 659 0.213 2.396 -0.122 1.00 0.00 C ATOM 116 C ALA A 659 0.582 2.781 -1.546 1.00 0.00 C ATOM 117 O ALA A 659 -0.164 2.507 -2.486 1.00 0.00 O ATOM 118 CB ALA A 659 -0.587 3.501 0.552 1.00 0.00 C ATOM 0 H ALA A 659 1.666 2.783 1.336 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.418 1.508 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.487 3.704 -0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.866 3.186 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.019 4.405 0.610 1.00 0.00 H new ATOM 124 N GLU A 660 1.754 3.404 -1.702 1.00 0.00 N ATOM 125 CA GLU A 660 2.232 3.809 -3.018 1.00 0.00 C ATOM 126 C GLU A 660 2.268 2.613 -3.953 1.00 0.00 C ATOM 127 O GLU A 660 2.095 2.745 -5.166 1.00 0.00 O ATOM 128 CB GLU A 660 3.621 4.458 -2.927 1.00 0.00 C ATOM 129 CG GLU A 660 4.776 3.470 -2.802 1.00 0.00 C ATOM 130 CD GLU A 660 5.701 3.493 -4.005 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.691 4.498 -4.745 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.436 2.502 -4.205 1.00 0.00 O ATOM 0 H GLU A 660 2.384 3.636 -0.934 1.00 0.00 H new ATOM 0 HA GLU A 660 1.540 4.550 -3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.780 5.072 -3.814 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.639 5.128 -2.068 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.349 3.700 -1.904 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.376 2.464 -2.676 1.00 0.00 H new ATOM 139 N TYR A 661 2.488 1.442 -3.372 1.00 0.00 N ATOM 140 CA TYR A 661 2.541 0.210 -4.136 1.00 0.00 C ATOM 141 C TYR A 661 1.152 -0.188 -4.603 1.00 0.00 C ATOM 142 O TYR A 661 0.911 -0.395 -5.791 1.00 0.00 O ATOM 143 CB TYR A 661 3.132 -0.905 -3.276 1.00 0.00 C ATOM 144 CG TYR A 661 4.630 -0.831 -3.160 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.411 -0.716 -4.295 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.264 -0.876 -1.924 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.781 -0.648 -4.215 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.641 -0.808 -1.829 1.00 0.00 C ATOM 149 CZ TYR A 661 7.397 -0.693 -2.979 1.00 0.00 C ATOM 150 OH TYR A 661 8.767 -0.618 -2.893 1.00 0.00 O ATOM 0 H TYR A 661 2.633 1.322 -2.369 1.00 0.00 H new ATOM 0 HA TYR A 661 3.172 0.370 -5.010 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.694 -0.858 -2.279 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.854 -1.869 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.935 -0.679 -5.264 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.672 -0.965 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.373 -0.560 -5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.122 -0.845 -0.863 1.00 0.00 H new ATOM 0 HH TYR A 661 9.039 -0.663 -1.952 1.00 0.00 H new ATOM 160 N TYR A 662 0.248 -0.303 -3.646 1.00 0.00 N ATOM 161 CA TYR A 662 -1.123 -0.694 -3.924 1.00 0.00 C ATOM 162 C TYR A 662 -1.849 0.338 -4.764 1.00 0.00 C ATOM 163 O TYR A 662 -2.782 -0.002 -5.486 1.00 0.00 O ATOM 164 CB TYR A 662 -1.841 -0.954 -2.611 1.00 0.00 C ATOM 165 CG TYR A 662 -1.013 -1.827 -1.714 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.824 -3.169 -2.006 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.382 -1.299 -0.607 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.030 -3.964 -1.208 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.408 -2.079 0.204 1.00 0.00 C ATOM 170 CZ TYR A 662 0.585 -3.417 -0.099 1.00 0.00 C ATOM 171 OH TYR A 662 1.381 -4.205 0.702 1.00 0.00 O ATOM 0 H TYR A 662 0.442 -0.129 -2.660 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.114 -1.610 -4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.050 -0.008 -2.112 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.801 -1.432 -2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.306 -3.598 -2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.511 -0.253 -0.373 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.110 -5.008 -1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.887 -1.650 1.072 1.00 0.00 H new ATOM 0 HH TYR A 662 1.739 -3.667 1.438 1.00 0.00 H new ATOM 181 N ARG A 663 -1.408 1.592 -4.712 1.00 0.00 N ATOM 182 CA ARG A 663 -2.038 2.616 -5.528 1.00 0.00 C ATOM 183 C ARG A 663 -1.340 2.714 -6.879 1.00 0.00 C ATOM 184 O ARG A 663 -1.332 3.766 -7.517 1.00 0.00 O ATOM 185 CB ARG A 663 -2.063 3.973 -4.830 1.00 0.00 C ATOM 186 CG ARG A 663 -0.697 4.512 -4.456 1.00 0.00 C ATOM 187 CD ARG A 663 -0.784 5.326 -3.180 1.00 0.00 C ATOM 188 NE ARG A 663 0.218 6.390 -3.134 1.00 0.00 N ATOM 189 CZ ARG A 663 0.285 7.304 -2.169 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.589 7.288 -1.169 1.00 0.00 N ATOM 191 NH2 ARG A 663 1.226 8.236 -2.202 1.00 0.00 N ATOM 0 H ARG A 663 -0.636 1.915 -4.128 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.076 2.321 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -2.558 4.693 -5.481 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.667 3.892 -3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 663 0.003 3.687 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.309 5.131 -5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.779 5.763 -3.097 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.652 4.668 -2.321 1.00 0.00 H new ATOM 0 HE ARG A 663 0.906 6.434 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -1.316 6.573 -1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -0.533 7.991 -0.432 1.00 0.00 H new ATOM 0 HH21 ARG A 663 1.900 8.253 -2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.277 8.936 -1.462 1.00 0.00 H new ATOM 205 N SER A 664 -0.758 1.593 -7.304 1.00 0.00 N ATOM 206 CA SER A 664 -0.056 1.515 -8.575 1.00 0.00 C ATOM 207 C SER A 664 0.478 0.104 -8.831 1.00 0.00 C ATOM 208 O SER A 664 1.364 -0.092 -9.664 1.00 0.00 O ATOM 209 CB SER A 664 1.080 2.528 -8.605 1.00 0.00 C ATOM 210 OG SER A 664 1.759 2.503 -9.849 1.00 0.00 O ATOM 0 H SER A 664 -0.762 0.720 -6.777 1.00 0.00 H new ATOM 0 HA SER A 664 -0.764 1.750 -9.370 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.684 3.527 -8.424 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.783 2.313 -7.800 1.00 0.00 H new ATOM 0 HG SER A 664 1.843 1.577 -10.157 1.00 0.00 H new ATOM 216 N VAL A 665 -0.083 -0.880 -8.126 1.00 0.00 N ATOM 217 CA VAL A 665 0.318 -2.272 -8.295 1.00 0.00 C ATOM 218 C VAL A 665 -0.906 -3.154 -8.547 1.00 0.00 C ATOM 219 O VAL A 665 -0.798 -4.377 -8.625 1.00 0.00 O ATOM 220 CB VAL A 665 1.109 -2.803 -7.071 1.00 0.00 C ATOM 221 CG1 VAL A 665 0.195 -3.080 -5.882 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.894 -4.049 -7.449 1.00 0.00 C ATOM 0 H VAL A 665 -0.817 -0.735 -7.433 1.00 0.00 H new ATOM 0 HA VAL A 665 0.979 -2.313 -9.161 1.00 0.00 H new ATOM 0 HB VAL A 665 1.809 -2.025 -6.766 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.788 -3.450 -5.046 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.310 -2.160 -5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.547 -3.828 -6.160 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.444 -4.410 -6.580 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.206 -4.823 -7.790 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.595 -3.809 -8.248 1.00 0.00 H new ATOM 232 N GLY A 666 -2.073 -2.518 -8.689 1.00 0.00 N ATOM 233 CA GLY A 666 -3.296 -3.252 -8.946 1.00 0.00 C ATOM 234 C GLY A 666 -4.238 -3.292 -7.756 1.00 0.00 C ATOM 235 O GLY A 666 -4.810 -4.341 -7.455 1.00 0.00 O ATOM 0 H GLY A 666 -2.187 -1.506 -8.630 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.812 -2.799 -9.793 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.044 -4.272 -9.235 1.00 0.00 H new ATOM 239 N LYS A 667 -4.416 -2.158 -7.075 1.00 0.00 N ATOM 240 CA LYS A 667 -5.315 -2.108 -5.921 1.00 0.00 C ATOM 241 C LYS A 667 -5.306 -0.741 -5.230 1.00 0.00 C ATOM 242 O LYS A 667 -5.113 -0.657 -4.016 1.00 0.00 O ATOM 243 CB LYS A 667 -4.941 -3.199 -4.911 1.00 0.00 C ATOM 244 CG LYS A 667 -3.446 -3.309 -4.656 1.00 0.00 C ATOM 245 CD LYS A 667 -2.899 -4.663 -5.083 1.00 0.00 C ATOM 246 CE LYS A 667 -3.579 -5.799 -4.336 1.00 0.00 C ATOM 247 NZ LYS A 667 -2.635 -6.913 -4.042 1.00 0.00 N ATOM 0 H LYS A 667 -3.957 -1.275 -7.298 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.324 -2.279 -6.296 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.448 -2.997 -3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.311 -4.159 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.926 -2.519 -5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.246 -3.154 -3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.044 -4.793 -6.155 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -1.825 -4.697 -4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.997 -5.421 -3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.412 -6.176 -4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.137 -7.668 -3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -2.255 -7.291 -4.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -1.853 -6.559 -3.455 1.00 0.00 H new ATOM 261 N ILE A 668 -5.535 0.328 -5.994 1.00 0.00 N ATOM 262 CA ILE A 668 -5.571 1.677 -5.421 1.00 0.00 C ATOM 263 C ILE A 668 -6.614 1.742 -4.327 1.00 0.00 C ATOM 264 O ILE A 668 -6.353 2.205 -3.216 1.00 0.00 O ATOM 265 CB ILE A 668 -5.905 2.742 -6.491 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.669 3.051 -7.324 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.439 4.019 -5.852 1.00 0.00 C ATOM 268 CD1 ILE A 668 -3.997 1.817 -7.870 1.00 0.00 C ATOM 0 H ILE A 668 -5.697 0.289 -7.000 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.581 1.889 -5.017 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.683 2.338 -7.139 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.951 3.700 -8.153 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.956 3.605 -6.713 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.665 4.748 -6.630 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.346 3.794 -5.292 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.688 4.429 -5.177 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.123 2.107 -8.454 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.686 1.177 -7.045 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.695 1.274 -8.507 1.00 0.00 H new ATOM 280 N GLU A 669 -7.795 1.258 -4.657 1.00 0.00 N ATOM 281 CA GLU A 669 -8.904 1.229 -3.728 1.00 0.00 C ATOM 282 C GLU A 669 -8.470 0.598 -2.413 1.00 0.00 C ATOM 283 O GLU A 669 -8.875 1.036 -1.336 1.00 0.00 O ATOM 284 CB GLU A 669 -10.044 0.446 -4.362 1.00 0.00 C ATOM 285 CG GLU A 669 -11.415 1.065 -4.137 1.00 0.00 C ATOM 286 CD GLU A 669 -12.175 0.402 -3.005 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.363 -0.831 -3.059 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.582 1.117 -2.066 1.00 0.00 O ATOM 0 H GLU A 669 -8.011 0.874 -5.577 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.241 2.243 -3.511 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.864 0.365 -5.434 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.043 -0.567 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.299 2.127 -3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.999 0.990 -5.055 1.00 0.00 H new ATOM 295 N GLU A 670 -7.613 -0.408 -2.512 1.00 0.00 N ATOM 296 CA GLU A 670 -7.086 -1.072 -1.334 1.00 0.00 C ATOM 297 C GLU A 670 -5.935 -0.255 -0.775 1.00 0.00 C ATOM 298 O GLU A 670 -5.682 -0.270 0.429 1.00 0.00 O ATOM 299 CB GLU A 670 -6.622 -2.491 -1.670 1.00 0.00 C ATOM 300 CG GLU A 670 -6.762 -3.466 -0.512 1.00 0.00 C ATOM 301 CD GLU A 670 -6.399 -4.886 -0.900 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.512 -5.222 -2.098 1.00 0.00 O ATOM 303 OE2 GLU A 670 -5.999 -5.662 -0.007 1.00 0.00 O ATOM 0 H GLU A 670 -7.269 -0.781 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.874 -1.149 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.198 -2.862 -2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.578 -2.459 -1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.123 -3.143 0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.788 -3.444 -0.145 1.00 0.00 H new ATOM 310 N ALA A 671 -5.253 0.493 -1.648 1.00 0.00 N ATOM 311 CA ALA A 671 -4.164 1.333 -1.198 1.00 0.00 C ATOM 312 C ALA A 671 -4.705 2.379 -0.239 1.00 0.00 C ATOM 313 O ALA A 671 -4.033 2.770 0.715 1.00 0.00 O ATOM 314 CB ALA A 671 -3.446 1.980 -2.368 1.00 0.00 C ATOM 0 H ALA A 671 -5.439 0.528 -2.650 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.431 0.716 -0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.634 2.604 -1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.040 1.206 -3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.148 2.595 -2.931 1.00 0.00 H new ATOM 320 N GLU A 672 -5.952 2.798 -0.472 1.00 0.00 N ATOM 321 CA GLU A 672 -6.592 3.760 0.408 1.00 0.00 C ATOM 322 C GLU A 672 -6.679 3.171 1.812 1.00 0.00 C ATOM 323 O GLU A 672 -6.740 3.896 2.805 1.00 0.00 O ATOM 324 CB GLU A 672 -7.990 4.116 -0.105 1.00 0.00 C ATOM 325 CG GLU A 672 -8.006 4.578 -1.552 1.00 0.00 C ATOM 326 CD GLU A 672 -8.074 6.088 -1.681 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.187 6.644 -1.562 1.00 0.00 O ATOM 328 OE2 GLU A 672 -7.017 6.713 -1.901 1.00 0.00 O ATOM 0 H GLU A 672 -6.527 2.486 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.999 4.674 0.431 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.638 3.246 -0.003 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.410 4.902 0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.111 4.214 -2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.861 4.134 -2.062 1.00 0.00 H new ATOM 335 N ALA A 673 -6.660 1.838 1.880 1.00 0.00 N ATOM 336 CA ALA A 673 -6.712 1.131 3.148 1.00 0.00 C ATOM 337 C ALA A 673 -5.386 1.273 3.878 1.00 0.00 C ATOM 338 O ALA A 673 -5.351 1.550 5.078 1.00 0.00 O ATOM 339 CB ALA A 673 -7.049 -0.336 2.928 1.00 0.00 C ATOM 0 H ALA A 673 -6.609 1.229 1.063 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.497 1.571 3.763 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.084 -0.849 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.019 -0.417 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.286 -0.794 2.299 1.00 0.00 H new ATOM 345 N ILE A 674 -4.292 1.103 3.140 1.00 0.00 N ATOM 346 CA ILE A 674 -2.962 1.236 3.714 1.00 0.00 C ATOM 347 C ILE A 674 -2.792 2.632 4.287 1.00 0.00 C ATOM 348 O ILE A 674 -2.236 2.809 5.367 1.00 0.00 O ATOM 349 CB ILE A 674 -1.862 0.969 2.666 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.811 -0.510 2.326 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.504 1.425 3.164 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.597 -0.862 1.099 1.00 0.00 C ATOM 0 H ILE A 674 -4.303 0.874 2.146 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.861 0.493 4.505 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.109 1.540 1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.772 -0.807 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.192 -1.084 3.171 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.249 1.223 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.533 2.495 3.371 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.251 0.885 4.077 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.519 -1.933 0.912 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.643 -0.595 1.248 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.201 -0.314 0.244 1.00 0.00 H new ATOM 364 N GLU A 675 -3.297 3.625 3.562 1.00 0.00 N ATOM 365 CA GLU A 675 -3.222 5.005 4.013 1.00 0.00 C ATOM 366 C GLU A 675 -3.698 5.101 5.460 1.00 0.00 C ATOM 367 O GLU A 675 -3.262 5.969 6.215 1.00 0.00 O ATOM 368 CB GLU A 675 -4.058 5.906 3.104 1.00 0.00 C ATOM 369 CG GLU A 675 -3.249 6.998 2.422 1.00 0.00 C ATOM 370 CD GLU A 675 -4.107 7.921 1.581 1.00 0.00 C ATOM 371 OE1 GLU A 675 -5.169 7.472 1.101 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.717 9.095 1.402 1.00 0.00 O ATOM 0 H GLU A 675 -3.761 3.498 2.663 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.187 5.343 3.964 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.541 5.293 2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.851 6.367 3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.726 7.583 3.178 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -2.488 6.540 1.790 1.00 0.00 H new ATOM 379 N LYS A 676 -4.585 4.180 5.840 1.00 0.00 N ATOM 380 CA LYS A 676 -5.106 4.137 7.199 1.00 0.00 C ATOM 381 C LYS A 676 -4.021 3.677 8.169 1.00 0.00 C ATOM 382 O LYS A 676 -3.932 4.173 9.291 1.00 0.00 O ATOM 383 CB LYS A 676 -6.320 3.205 7.272 1.00 0.00 C ATOM 384 CG LYS A 676 -7.514 3.818 7.984 1.00 0.00 C ATOM 385 CD LYS A 676 -8.474 4.470 7.002 1.00 0.00 C ATOM 386 CE LYS A 676 -9.887 4.528 7.559 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.714 5.557 6.869 1.00 0.00 N ATOM 0 H LYS A 676 -4.955 3.456 5.223 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.421 5.141 7.484 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.615 2.926 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.033 2.287 7.785 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -8.038 3.047 8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.168 4.560 8.704 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.131 5.479 6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.473 3.912 6.066 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -10.359 3.551 7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.848 4.749 8.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.670 5.565 7.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.277 6.493 6.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -10.773 5.333 5.855 1.00 0.00 H new ATOM 401 N THR A 677 -3.185 2.741 7.723 1.00 0.00 N ATOM 402 CA THR A 677 -2.095 2.244 8.557 1.00 0.00 C ATOM 403 C THR A 677 -1.164 3.390 8.930 1.00 0.00 C ATOM 404 O THR A 677 -0.510 3.360 9.972 1.00 0.00 O ATOM 405 CB THR A 677 -1.310 1.134 7.845 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.951 0.754 6.641 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.153 -0.112 8.691 1.00 0.00 C ATOM 0 H THR A 677 -3.241 2.316 6.798 1.00 0.00 H new ATOM 0 HA THR A 677 -2.526 1.820 9.464 1.00 0.00 H new ATOM 0 HB THR A 677 -0.324 1.555 7.648 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.696 1.373 5.925 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.590 -0.861 8.134 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.619 0.136 9.608 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.137 -0.509 8.940 1.00 0.00 H new ATOM 415 N LEU A 678 -1.125 4.412 8.075 1.00 0.00 N ATOM 416 CA LEU A 678 -0.293 5.580 8.323 1.00 0.00 C ATOM 417 C LEU A 678 -0.601 6.152 9.700 1.00 0.00 C ATOM 418 O LEU A 678 0.280 6.672 10.383 1.00 0.00 O ATOM 419 CB LEU A 678 -0.528 6.640 7.246 1.00 0.00 C ATOM 420 CG LEU A 678 0.738 7.318 6.718 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.257 6.594 5.486 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.468 8.782 6.405 1.00 0.00 C ATOM 0 H LEU A 678 -1.660 4.451 7.208 1.00 0.00 H new ATOM 0 HA LEU A 678 0.754 5.279 8.289 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.050 6.176 6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.191 7.406 7.650 1.00 0.00 H new ATOM 0 HG LEU A 678 1.504 7.268 7.492 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.158 7.090 5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.490 5.561 5.743 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.496 6.611 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.379 9.248 6.031 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.314 8.854 5.649 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.144 9.294 7.311 1.00 0.00 H new ATOM 434 N LYS A 679 -1.864 6.035 10.106 1.00 0.00 N ATOM 435 CA LYS A 679 -2.295 6.522 11.410 1.00 0.00 C ATOM 436 C LYS A 679 -1.430 5.926 12.520 1.00 0.00 C ATOM 437 O LYS A 679 -1.297 6.507 13.597 1.00 0.00 O ATOM 438 CB LYS A 679 -3.763 6.167 11.647 1.00 0.00 C ATOM 439 CG LYS A 679 -4.301 6.655 12.982 1.00 0.00 C ATOM 440 CD LYS A 679 -5.820 6.713 12.984 1.00 0.00 C ATOM 441 CE LYS A 679 -6.359 7.164 14.331 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.650 8.624 14.352 1.00 0.00 N ATOM 0 H LYS A 679 -2.604 5.607 9.550 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.183 7.606 11.425 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.365 6.594 10.845 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.879 5.085 11.592 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.960 5.992 13.777 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.898 7.644 13.198 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.160 7.398 12.207 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.223 5.730 12.741 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.268 6.609 14.562 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.634 6.927 15.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.016 8.892 15.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -5.777 9.155 14.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -7.361 8.847 13.626 1.00 0.00 H new