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 -90:sc= -1.59! USER MOD Set 1.2: A 677 THR OG1 : rot -169:sc= -2.58! USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.022) 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+ -163:sc= 0.928 (180deg=-0.442!) 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 9.941 -0.581 2.900 1.00 0.00 N ATOM 32 CA TYR A 654 9.563 -1.956 2.586 1.00 0.00 C ATOM 33 C TYR A 654 8.062 -2.182 2.665 1.00 0.00 C ATOM 34 O TYR A 654 7.577 -3.260 2.321 1.00 0.00 O ATOM 35 CB TYR A 654 10.286 -2.926 3.522 1.00 0.00 C ATOM 36 CG TYR A 654 10.074 -2.674 5.012 1.00 0.00 C ATOM 37 CD1 TYR A 654 9.315 -1.601 5.498 1.00 0.00 C ATOM 38 CD2 TYR A 654 10.649 -3.533 5.944 1.00 0.00 C ATOM 39 CE1 TYR A 654 9.146 -1.406 6.856 1.00 0.00 C ATOM 40 CE2 TYR A 654 10.480 -3.337 7.301 1.00 0.00 C ATOM 41 CZ TYR A 654 9.729 -2.275 7.751 1.00 0.00 C ATOM 42 OH TYR A 654 9.560 -2.080 9.103 1.00 0.00 O ATOM 0 HA TYR A 654 9.863 -2.142 1.555 1.00 0.00 H new ATOM 0 HB2 TYR A 654 9.958 -3.940 3.291 1.00 0.00 H new ATOM 0 HB3 TYR A 654 11.354 -2.881 3.311 1.00 0.00 H new ATOM 0 HD1 TYR A 654 8.855 -0.916 4.801 1.00 0.00 H new ATOM 0 HD2 TYR A 654 11.239 -4.369 5.599 1.00 0.00 H new ATOM 0 HE1 TYR A 654 8.558 -0.574 7.214 1.00 0.00 H new ATOM 0 HE2 TYR A 654 10.936 -4.015 8.007 1.00 0.00 H new ATOM 0 HH TYR A 654 10.035 -2.781 9.596 1.00 0.00 H new ATOM 52 N SER A 655 7.322 -1.171 3.085 1.00 0.00 N ATOM 53 CA SER A 655 5.883 -1.288 3.162 1.00 0.00 C ATOM 54 C SER A 655 5.252 -0.617 1.958 1.00 0.00 C ATOM 55 O SER A 655 4.110 -0.166 1.998 1.00 0.00 O ATOM 56 CB SER A 655 5.368 -0.676 4.452 1.00 0.00 C ATOM 57 OG SER A 655 5.511 -1.583 5.532 1.00 0.00 O ATOM 0 H SER A 655 7.694 -0.267 3.375 1.00 0.00 H new ATOM 0 HA SER A 655 5.610 -2.343 3.159 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.914 0.242 4.668 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.319 -0.403 4.337 1.00 0.00 H new ATOM 0 HG SER A 655 4.702 -2.131 5.608 1.00 0.00 H new ATOM 63 N ALA A 656 6.014 -0.580 0.877 1.00 0.00 N ATOM 64 CA ALA A 656 5.554 -0.005 -0.363 1.00 0.00 C ATOM 65 C ALA A 656 5.321 -1.113 -1.354 1.00 0.00 C ATOM 66 O ALA A 656 4.370 -1.082 -2.136 1.00 0.00 O ATOM 67 CB ALA A 656 6.573 0.965 -0.926 1.00 0.00 C ATOM 0 H ALA A 656 6.965 -0.948 0.841 1.00 0.00 H new ATOM 0 HA ALA A 656 4.630 0.542 -0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 656 6.200 1.383 -1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 656 6.743 1.770 -0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 656 7.510 0.441 -1.112 1.00 0.00 H new ATOM 73 N GLN A 657 6.209 -2.099 -1.321 1.00 0.00 N ATOM 74 CA GLN A 657 6.097 -3.216 -2.230 1.00 0.00 C ATOM 75 C GLN A 657 4.761 -3.927 -2.040 1.00 0.00 C ATOM 76 O GLN A 657 4.214 -4.480 -2.987 1.00 0.00 O ATOM 77 CB GLN A 657 7.264 -4.190 -2.044 1.00 0.00 C ATOM 78 CG GLN A 657 7.152 -5.448 -2.891 1.00 0.00 C ATOM 79 CD GLN A 657 8.251 -5.554 -3.931 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.492 -4.619 -4.694 1.00 0.00 O ATOM 81 NE2 GLN A 657 8.925 -6.697 -3.966 1.00 0.00 N ATOM 0 H GLN A 657 7.002 -2.142 -0.681 1.00 0.00 H new ATOM 0 HA GLN A 657 6.139 -2.833 -3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 657 8.195 -3.679 -2.290 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.324 -4.474 -0.993 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.187 -6.323 -2.241 1.00 0.00 H new ATOM 0 HG3 GLN A 657 6.183 -5.460 -3.390 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.692 -7.447 -3.315 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.676 -6.826 -4.644 1.00 0.00 H new ATOM 90 N TRP A 658 4.225 -3.882 -0.820 1.00 0.00 N ATOM 91 CA TRP A 658 2.933 -4.497 -0.539 1.00 0.00 C ATOM 92 C TRP A 658 1.836 -3.487 -0.813 1.00 0.00 C ATOM 93 O TRP A 658 0.743 -3.836 -1.258 1.00 0.00 O ATOM 94 CB TRP A 658 2.844 -4.976 0.913 1.00 0.00 C ATOM 95 CG TRP A 658 3.504 -6.297 1.144 1.00 0.00 C ATOM 96 CD1 TRP A 658 2.913 -7.460 1.552 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.888 -6.584 0.982 1.00 0.00 C ATOM 98 NE1 TRP A 658 3.859 -8.454 1.652 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.080 -7.939 1.306 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.982 -5.818 0.591 1.00 0.00 C ATOM 101 CZ2 TRP A 658 6.333 -8.544 1.249 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.227 -6.417 0.534 1.00 0.00 C ATOM 103 CH2 TRP A 658 7.394 -7.770 0.862 1.00 0.00 C ATOM 0 H TRP A 658 4.663 -3.429 -0.018 1.00 0.00 H new ATOM 0 HA TRP A 658 2.816 -5.368 -1.184 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.303 -4.231 1.562 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.795 -5.047 1.201 1.00 0.00 H new ATOM 0 HD1 TRP A 658 1.861 -7.581 1.764 1.00 0.00 H new ATOM 0 HE1 TRP A 658 3.680 -9.417 1.937 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.861 -4.775 0.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 6.463 -9.586 1.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.084 -5.834 0.232 1.00 0.00 H new ATOM 0 HH2 TRP A 658 8.379 -8.210 0.808 1.00 0.00 H new ATOM 114 N ALA A 659 2.151 -2.222 -0.553 1.00 0.00 N ATOM 115 CA ALA A 659 1.212 -1.143 -0.779 1.00 0.00 C ATOM 116 C ALA A 659 0.953 -0.965 -2.269 1.00 0.00 C ATOM 117 O ALA A 659 -0.089 -0.443 -2.663 1.00 0.00 O ATOM 118 CB ALA A 659 1.734 0.152 -0.165 1.00 0.00 C ATOM 0 H ALA A 659 3.054 -1.924 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 659 0.268 -1.397 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.017 0.954 -0.343 1.00 0.00 H new ATOM 0 HB2 ALA A 659 1.869 0.017 0.908 1.00 0.00 H new ATOM 0 HB3 ALA A 659 2.690 0.412 -0.621 1.00 0.00 H new ATOM 124 N GLU A 660 1.908 -1.397 -3.099 1.00 0.00 N ATOM 125 CA GLU A 660 1.772 -1.275 -4.547 1.00 0.00 C ATOM 126 C GLU A 660 0.691 -2.203 -5.089 1.00 0.00 C ATOM 127 O GLU A 660 0.012 -1.878 -6.063 1.00 0.00 O ATOM 128 CB GLU A 660 3.110 -1.563 -5.235 1.00 0.00 C ATOM 129 CG GLU A 660 3.526 -3.025 -5.184 1.00 0.00 C ATOM 130 CD GLU A 660 3.446 -3.703 -6.538 1.00 0.00 C ATOM 131 OE1 GLU A 660 2.344 -3.726 -7.125 1.00 0.00 O ATOM 132 OE2 GLU A 660 4.484 -4.211 -7.009 1.00 0.00 O ATOM 0 H GLU A 660 2.778 -1.832 -2.791 1.00 0.00 H new ATOM 0 HA GLU A 660 1.472 -0.250 -4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.047 -1.249 -6.277 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.886 -0.958 -4.767 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.546 -3.095 -4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 660 2.888 -3.556 -4.478 1.00 0.00 H new ATOM 139 N TYR A 661 0.537 -3.357 -4.457 1.00 0.00 N ATOM 140 CA TYR A 661 -0.462 -4.329 -4.881 1.00 0.00 C ATOM 141 C TYR A 661 -1.867 -3.798 -4.657 1.00 0.00 C ATOM 142 O TYR A 661 -2.723 -3.886 -5.537 1.00 0.00 O ATOM 143 CB TYR A 661 -0.279 -5.638 -4.116 1.00 0.00 C ATOM 144 CG TYR A 661 0.975 -6.389 -4.492 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.219 -6.008 -3.996 1.00 0.00 C ATOM 146 CD2 TYR A 661 0.913 -7.484 -5.341 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.363 -6.703 -4.345 1.00 0.00 C ATOM 148 CE2 TYR A 661 2.050 -8.181 -5.691 1.00 0.00 C ATOM 149 CZ TYR A 661 3.273 -7.789 -5.191 1.00 0.00 C ATOM 150 OH TYR A 661 4.410 -8.481 -5.538 1.00 0.00 O ATOM 0 H TYR A 661 1.090 -3.644 -3.649 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.326 -4.510 -5.947 1.00 0.00 H new ATOM 0 HB2 TYR A 661 -0.258 -5.424 -3.047 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -1.143 -6.278 -4.296 1.00 0.00 H new ATOM 0 HD1 TYR A 661 2.292 -5.160 -3.331 1.00 0.00 H new ATOM 0 HD2 TYR A 661 -0.043 -7.796 -5.735 1.00 0.00 H new ATOM 0 HE1 TYR A 661 4.323 -6.397 -3.957 1.00 0.00 H new ATOM 0 HE2 TYR A 661 1.982 -9.031 -6.354 1.00 0.00 H new ATOM 0 HH TYR A 661 4.174 -9.218 -6.139 1.00 0.00 H new ATOM 160 N TYR A 662 -2.100 -3.249 -3.476 1.00 0.00 N ATOM 161 CA TYR A 662 -3.403 -2.706 -3.137 1.00 0.00 C ATOM 162 C TYR A 662 -3.828 -1.642 -4.142 1.00 0.00 C ATOM 163 O TYR A 662 -5.017 -1.470 -4.412 1.00 0.00 O ATOM 164 CB TYR A 662 -3.372 -2.123 -1.730 1.00 0.00 C ATOM 165 CG TYR A 662 -3.070 -3.143 -0.659 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.621 -4.417 -0.702 1.00 0.00 C ATOM 167 CD2 TYR A 662 -2.233 -2.825 0.395 1.00 0.00 C ATOM 168 CE1 TYR A 662 -3.343 -5.346 0.284 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.948 -3.745 1.384 1.00 0.00 C ATOM 170 CZ TYR A 662 -2.506 -5.006 1.324 1.00 0.00 C ATOM 171 OH TYR A 662 -2.225 -5.926 2.307 1.00 0.00 O ATOM 0 H TYR A 662 -1.402 -3.168 -2.736 1.00 0.00 H new ATOM 0 HA TYR A 662 -4.134 -3.514 -3.172 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.622 -1.333 -1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -4.335 -1.659 -1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -4.276 -4.686 -1.517 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.794 -1.839 0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.780 -6.333 0.239 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -1.292 -3.480 2.200 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.618 -5.527 2.965 1.00 0.00 H new ATOM 181 N ARG A 663 -2.851 -0.935 -4.704 1.00 0.00 N ATOM 182 CA ARG A 663 -3.139 0.101 -5.688 1.00 0.00 C ATOM 183 C ARG A 663 -3.827 -0.495 -6.909 1.00 0.00 C ATOM 184 O ARG A 663 -4.500 0.213 -7.658 1.00 0.00 O ATOM 185 CB ARG A 663 -1.858 0.818 -6.125 1.00 0.00 C ATOM 186 CG ARG A 663 -0.953 1.228 -4.977 1.00 0.00 C ATOM 187 CD ARG A 663 -1.664 2.156 -4.006 1.00 0.00 C ATOM 188 NE ARG A 663 -1.531 3.559 -4.394 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.747 4.581 -3.569 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.107 4.363 -2.310 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.603 5.826 -4.004 1.00 0.00 N ATOM 0 H ARG A 663 -1.860 -1.060 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.804 0.825 -5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.301 0.165 -6.797 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.129 1.707 -6.695 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.612 0.339 -4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.066 1.724 -5.372 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.720 1.891 -3.959 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.255 2.016 -3.005 1.00 0.00 H new ATOM 0 HE ARG A 663 -1.256 3.767 -5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.220 3.408 -1.970 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.271 5.150 -1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -1.327 6.000 -4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.768 6.609 -3.372 1.00 0.00 H new ATOM 205 N SER A 664 -3.651 -1.798 -7.111 1.00 0.00 N ATOM 206 CA SER A 664 -4.257 -2.472 -8.252 1.00 0.00 C ATOM 207 C SER A 664 -5.254 -3.538 -7.816 1.00 0.00 C ATOM 208 O SER A 664 -6.079 -3.987 -8.612 1.00 0.00 O ATOM 209 CB SER A 664 -3.179 -3.091 -9.142 1.00 0.00 C ATOM 210 OG SER A 664 -2.721 -2.163 -10.110 1.00 0.00 O ATOM 0 H SER A 664 -3.098 -2.403 -6.504 1.00 0.00 H new ATOM 0 HA SER A 664 -4.803 -1.720 -8.822 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.342 -3.423 -8.527 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.578 -3.974 -9.641 1.00 0.00 H new ATOM 0 HG SER A 664 -2.031 -2.583 -10.665 1.00 0.00 H new ATOM 216 N VAL A 665 -5.192 -3.932 -6.550 1.00 0.00 N ATOM 217 CA VAL A 665 -6.109 -4.932 -6.025 1.00 0.00 C ATOM 218 C VAL A 665 -7.332 -4.258 -5.411 1.00 0.00 C ATOM 219 O VAL A 665 -7.957 -4.797 -4.497 1.00 0.00 O ATOM 220 CB VAL A 665 -5.431 -5.821 -4.964 1.00 0.00 C ATOM 221 CG1 VAL A 665 -6.328 -6.994 -4.597 1.00 0.00 C ATOM 222 CG2 VAL A 665 -4.074 -6.311 -5.455 1.00 0.00 C ATOM 0 H VAL A 665 -4.519 -3.575 -5.872 1.00 0.00 H new ATOM 0 HA VAL A 665 -6.416 -5.563 -6.859 1.00 0.00 H new ATOM 0 HB VAL A 665 -5.269 -5.221 -4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -5.832 -7.610 -3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -7.270 -6.620 -4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -6.525 -7.593 -5.486 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -3.614 -6.936 -4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -4.205 -6.892 -6.368 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -3.430 -5.455 -5.659 1.00 0.00 H new ATOM 232 N GLY A 666 -7.661 -3.067 -5.912 1.00 0.00 N ATOM 233 CA GLY A 666 -8.797 -2.329 -5.393 1.00 0.00 C ATOM 234 C GLY A 666 -8.661 -2.058 -3.919 1.00 0.00 C ATOM 235 O GLY A 666 -9.655 -1.940 -3.202 1.00 0.00 O ATOM 0 H GLY A 666 -7.159 -2.602 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.893 -1.385 -5.929 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.711 -2.893 -5.576 1.00 0.00 H new ATOM 239 N LYS A 667 -7.420 -1.946 -3.466 1.00 0.00 N ATOM 240 CA LYS A 667 -7.155 -1.672 -2.065 1.00 0.00 C ATOM 241 C LYS A 667 -6.290 -0.434 -1.908 1.00 0.00 C ATOM 242 O LYS A 667 -5.741 -0.174 -0.838 1.00 0.00 O ATOM 243 CB LYS A 667 -6.498 -2.878 -1.391 1.00 0.00 C ATOM 244 CG LYS A 667 -7.499 -3.871 -0.820 1.00 0.00 C ATOM 245 CD LYS A 667 -7.042 -5.308 -1.023 1.00 0.00 C ATOM 246 CE LYS A 667 -6.783 -6.008 0.303 1.00 0.00 C ATOM 247 NZ LYS A 667 -6.070 -5.128 1.269 1.00 0.00 N ATOM 0 H LYS A 667 -6.587 -2.040 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 667 -8.109 -1.483 -1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.864 -3.389 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.848 -2.527 -0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.636 -3.679 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -8.468 -3.726 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -7.801 -5.856 -1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -6.133 -5.319 -1.624 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -7.731 -6.327 0.735 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -6.193 -6.908 0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -5.662 -5.707 2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -5.310 -4.617 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -6.740 -4.444 1.676 1.00 0.00 H new ATOM 261 N ILE A 668 -6.192 0.334 -2.984 1.00 0.00 N ATOM 262 CA ILE A 668 -5.411 1.566 -2.983 1.00 0.00 C ATOM 263 C ILE A 668 -5.690 2.375 -1.724 1.00 0.00 C ATOM 264 O ILE A 668 -4.814 3.069 -1.210 1.00 0.00 O ATOM 265 CB ILE A 668 -5.726 2.429 -4.222 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.903 3.721 -4.204 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.214 2.740 -4.281 1.00 0.00 C ATOM 268 CD1 ILE A 668 -5.252 4.681 -5.322 1.00 0.00 C ATOM 0 H ILE A 668 -6.645 0.125 -3.874 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.358 1.285 -3.009 1.00 0.00 H new ATOM 0 HB ILE A 668 -5.454 1.867 -5.115 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -5.051 4.222 -3.247 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.845 3.468 -4.271 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -7.424 3.350 -5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.778 1.809 -4.342 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -7.508 3.284 -3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -4.629 5.572 -5.244 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -5.077 4.199 -6.284 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -6.302 4.964 -5.244 1.00 0.00 H new ATOM 280 N GLU A 669 -6.917 2.268 -1.227 1.00 0.00 N ATOM 281 CA GLU A 669 -7.302 2.982 -0.016 1.00 0.00 C ATOM 282 C GLU A 669 -6.603 2.380 1.193 1.00 0.00 C ATOM 283 O GLU A 669 -5.799 3.043 1.848 1.00 0.00 O ATOM 284 CB GLU A 669 -8.820 2.946 0.174 1.00 0.00 C ATOM 285 CG GLU A 669 -9.317 3.859 1.281 1.00 0.00 C ATOM 286 CD GLU A 669 -10.828 3.854 1.405 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.375 2.879 1.960 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.464 4.826 0.946 1.00 0.00 O ATOM 0 H GLU A 669 -7.656 1.699 -1.640 1.00 0.00 H new ATOM 0 HA GLU A 669 -6.995 4.023 -0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.302 3.229 -0.762 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.126 1.923 0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -8.877 3.548 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -8.975 4.876 1.089 1.00 0.00 H new ATOM 295 N GLU A 670 -6.889 1.114 1.473 1.00 0.00 N ATOM 296 CA GLU A 670 -6.257 0.430 2.592 1.00 0.00 C ATOM 297 C GLU A 670 -4.747 0.463 2.429 1.00 0.00 C ATOM 298 O GLU A 670 -4.005 0.384 3.408 1.00 0.00 O ATOM 299 CB GLU A 670 -6.750 -1.015 2.692 1.00 0.00 C ATOM 300 CG GLU A 670 -6.825 -1.535 4.119 1.00 0.00 C ATOM 301 CD GLU A 670 -6.379 -2.979 4.235 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.858 -3.815 3.441 1.00 0.00 O ATOM 303 OE2 GLU A 670 -5.549 -3.275 5.121 1.00 0.00 O ATOM 0 H GLU A 670 -7.550 0.545 0.944 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.527 0.945 3.514 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.738 -1.086 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.086 -1.658 2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -6.202 -0.913 4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.849 -1.444 4.482 1.00 0.00 H new ATOM 310 N ALA A 671 -4.290 0.611 1.186 1.00 0.00 N ATOM 311 CA ALA A 671 -2.867 0.688 0.921 1.00 0.00 C ATOM 312 C ALA A 671 -2.275 1.887 1.646 1.00 0.00 C ATOM 313 O ALA A 671 -1.096 1.899 1.987 1.00 0.00 O ATOM 314 CB ALA A 671 -2.596 0.781 -0.572 1.00 0.00 C ATOM 0 H ALA A 671 -4.883 0.679 0.359 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.394 -0.222 1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.521 0.838 -0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.997 -0.102 -1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.075 1.674 -0.974 1.00 0.00 H new ATOM 320 N GLU A 672 -3.111 2.901 1.888 1.00 0.00 N ATOM 321 CA GLU A 672 -2.664 4.102 2.586 1.00 0.00 C ATOM 322 C GLU A 672 -1.917 3.737 3.863 1.00 0.00 C ATOM 323 O GLU A 672 -0.853 4.287 4.148 1.00 0.00 O ATOM 324 CB GLU A 672 -3.852 5.008 2.910 1.00 0.00 C ATOM 325 CG GLU A 672 -4.323 5.840 1.728 1.00 0.00 C ATOM 326 CD GLU A 672 -5.708 6.418 1.936 1.00 0.00 C ATOM 327 OE1 GLU A 672 -6.689 5.647 1.875 1.00 0.00 O ATOM 328 OE2 GLU A 672 -5.814 7.643 2.161 1.00 0.00 O ATOM 0 H GLU A 672 -4.093 2.911 1.612 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.982 4.642 1.929 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.680 4.394 3.265 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.577 5.675 3.727 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.617 6.652 1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.323 5.222 0.830 1.00 0.00 H new ATOM 335 N ALA A 673 -2.466 2.791 4.618 1.00 0.00 N ATOM 336 CA ALA A 673 -1.824 2.344 5.852 1.00 0.00 C ATOM 337 C ALA A 673 -0.447 1.797 5.547 1.00 0.00 C ATOM 338 O ALA A 673 0.570 2.368 5.932 1.00 0.00 O ATOM 339 CB ALA A 673 -2.655 1.267 6.529 1.00 0.00 C ATOM 0 H ALA A 673 -3.345 2.322 4.401 1.00 0.00 H new ATOM 0 HA ALA A 673 -1.739 3.198 6.523 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.160 0.948 7.446 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -3.641 1.665 6.769 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -2.762 0.414 5.858 1.00 0.00 H new ATOM 345 N ILE A 674 -0.441 0.681 4.843 1.00 0.00 N ATOM 346 CA ILE A 674 0.792 0.020 4.450 1.00 0.00 C ATOM 347 C ILE A 674 1.739 1.017 3.778 1.00 0.00 C ATOM 348 O ILE A 674 2.955 0.906 3.903 1.00 0.00 O ATOM 349 CB ILE A 674 0.505 -1.202 3.522 1.00 0.00 C ATOM 350 CG1 ILE A 674 1.549 -1.351 2.414 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.878 -1.115 2.904 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.698 -2.234 2.803 1.00 0.00 C ATOM 0 H ILE A 674 -1.287 0.207 4.527 1.00 0.00 H new ATOM 0 HA ILE A 674 1.279 -0.361 5.348 1.00 0.00 H new ATOM 0 HB ILE A 674 0.559 -2.084 4.160 1.00 0.00 H new ATOM 0 HG12 ILE A 674 1.070 -1.759 1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.930 -0.365 2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -1.046 -1.981 2.264 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -1.629 -1.097 3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.954 -0.204 2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.403 -2.299 1.975 1.00 0.00 H new ATOM 0 HD12 ILE A 674 3.200 -1.815 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 674 2.326 -3.230 3.042 1.00 0.00 H new ATOM 364 N GLU A 675 1.178 1.997 3.078 1.00 0.00 N ATOM 365 CA GLU A 675 1.994 3.004 2.409 1.00 0.00 C ATOM 366 C GLU A 675 2.614 3.964 3.423 1.00 0.00 C ATOM 367 O GLU A 675 3.487 4.761 3.079 1.00 0.00 O ATOM 368 CB GLU A 675 1.159 3.785 1.392 1.00 0.00 C ATOM 369 CG GLU A 675 1.956 4.265 0.190 1.00 0.00 C ATOM 370 CD GLU A 675 1.088 4.945 -0.850 1.00 0.00 C ATOM 371 OE1 GLU A 675 0.664 6.096 -0.610 1.00 0.00 O ATOM 372 OE2 GLU A 675 0.831 4.327 -1.904 1.00 0.00 O ATOM 0 H GLU A 675 0.172 2.116 2.959 1.00 0.00 H new ATOM 0 HA GLU A 675 2.798 2.489 1.883 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.340 3.154 1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 675 0.711 4.646 1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.728 4.959 0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 675 2.466 3.416 -0.266 1.00 0.00 H new ATOM 379 N LYS A 676 2.159 3.888 4.673 1.00 0.00 N ATOM 380 CA LYS A 676 2.677 4.756 5.723 1.00 0.00 C ATOM 381 C LYS A 676 3.879 4.137 6.419 1.00 0.00 C ATOM 382 O LYS A 676 4.617 4.833 7.118 1.00 0.00 O ATOM 383 CB LYS A 676 1.582 5.081 6.741 1.00 0.00 C ATOM 384 CG LYS A 676 1.436 6.567 7.026 1.00 0.00 C ATOM 385 CD LYS A 676 0.136 6.869 7.754 1.00 0.00 C ATOM 386 CE LYS A 676 -0.422 8.229 7.361 1.00 0.00 C ATOM 387 NZ LYS A 676 -1.623 8.107 6.490 1.00 0.00 N ATOM 0 H LYS A 676 1.436 3.237 4.980 1.00 0.00 H new ATOM 0 HA LYS A 676 3.006 5.682 5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.631 4.695 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.799 4.560 7.674 1.00 0.00 H new ATOM 0 HG2 LYS A 676 2.279 6.908 7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.467 7.123 6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.597 6.095 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.306 6.842 8.830 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -0.681 8.788 8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 676 0.347 8.800 6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -1.972 9.056 6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.371 7.596 5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -2.367 7.584 6.995 1.00 0.00 H new ATOM 401 N THR A 677 4.114 2.846 6.202 1.00 0.00 N ATOM 402 CA THR A 677 5.275 2.206 6.798 1.00 0.00 C ATOM 403 C THR A 677 6.468 2.436 5.889 1.00 0.00 C ATOM 404 O THR A 677 7.619 2.312 6.304 1.00 0.00 O ATOM 405 CB THR A 677 5.053 0.711 7.025 1.00 0.00 C ATOM 406 OG1 THR A 677 3.862 0.277 6.391 1.00 0.00 O ATOM 407 CG2 THR A 677 4.950 0.340 8.488 1.00 0.00 C ATOM 0 H THR A 677 3.529 2.237 5.631 1.00 0.00 H new ATOM 0 HA THR A 677 5.455 2.646 7.779 1.00 0.00 H new ATOM 0 HB THR A 677 5.929 0.221 6.599 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.646 -0.631 6.688 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.793 -0.735 8.581 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.872 0.617 8.999 1.00 0.00 H new ATOM 0 HG23 THR A 677 4.111 0.870 8.939 1.00 0.00 H new ATOM 415 N LEU A 678 6.173 2.806 4.641 1.00 0.00 N ATOM 416 CA LEU A 678 7.206 3.093 3.669 1.00 0.00 C ATOM 417 C LEU A 678 8.132 4.164 4.218 1.00 0.00 C ATOM 418 O LEU A 678 9.340 4.138 3.986 1.00 0.00 O ATOM 419 CB LEU A 678 6.588 3.553 2.349 1.00 0.00 C ATOM 420 CG LEU A 678 7.565 3.639 1.180 1.00 0.00 C ATOM 421 CD1 LEU A 678 8.424 4.887 1.297 1.00 0.00 C ATOM 422 CD2 LEU A 678 8.433 2.392 1.130 1.00 0.00 C ATOM 0 H LEU A 678 5.222 2.911 4.288 1.00 0.00 H new ATOM 0 HA LEU A 678 7.778 2.185 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.784 2.867 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.135 4.533 2.498 1.00 0.00 H new ATOM 0 HG LEU A 678 6.997 3.702 0.252 1.00 0.00 H new ATOM 0 HD11 LEU A 678 9.115 4.933 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 678 7.785 5.770 1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 678 8.988 4.854 2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 678 9.126 2.465 0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.995 2.303 2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.801 1.513 1.003 1.00 0.00 H new ATOM 434 N LYS A 679 7.556 5.093 4.979 1.00 0.00 N ATOM 435 CA LYS A 679 8.340 6.156 5.593 1.00 0.00 C ATOM 436 C LYS A 679 9.077 5.616 6.818 1.00 0.00 C ATOM 437 O LYS A 679 8.957 6.154 7.918 1.00 0.00 O ATOM 438 CB LYS A 679 7.435 7.325 5.994 1.00 0.00 C ATOM 439 CG LYS A 679 7.083 8.248 4.837 1.00 0.00 C ATOM 440 CD LYS A 679 5.631 8.696 4.903 1.00 0.00 C ATOM 441 CE LYS A 679 5.342 9.469 6.180 1.00 0.00 C ATOM 442 NZ LYS A 679 4.010 9.126 6.748 1.00 0.00 N ATOM 0 H LYS A 679 6.557 5.129 5.182 1.00 0.00 H new ATOM 0 HA LYS A 679 9.070 6.517 4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 679 6.515 6.930 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.929 7.905 6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 679 7.735 9.121 4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 679 7.264 7.735 3.893 1.00 0.00 H new ATOM 0 HD2 LYS A 679 5.403 9.320 4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 679 4.978 7.825 4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 679 6.116 9.255 6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 679 5.384 10.539 5.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 3.852 9.674 7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 3.268 9.353 6.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 3.978 8.110 6.969 1.00 0.00 H new