USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 223 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 696 GLN : amide:sc= 0.899 K(o=0.86,f=-3.2) USER MOD Set 1.2: A 697 LYS NZ :NH3+ 165:sc= -0.0432 (180deg=-0.449) USER MOD Single : A 681 SER OG : rot 180:sc= 0 USER MOD Single : A 686 GLN : amide:sc= 1.1 K(o=1.1,f=-0.014) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ -140:sc= 0.73 (180deg=0.0696!) USER MOD Single : A 706 THR OG1 : rot -80:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 -1.007 5.088 -0.587 1.00 0.00 N ATOM 65 CA PRO A 680 -0.054 6.026 -1.166 1.00 0.00 C ATOM 66 C PRO A 680 1.071 6.400 -0.211 1.00 0.00 C ATOM 67 O PRO A 680 0.817 6.502 0.984 1.00 0.00 O ATOM 68 CB PRO A 680 -0.872 7.289 -1.409 1.00 0.00 C ATOM 69 CG PRO A 680 -2.313 6.821 -1.588 1.00 0.00 C ATOM 70 CD PRO A 680 -2.310 5.352 -1.185 1.00 0.00 C ATOM 0 HA PRO A 680 0.408 5.586 -2.050 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -0.786 7.979 -0.569 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -0.520 7.819 -2.294 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -2.995 7.399 -0.964 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.642 6.945 -2.620 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -3.111 5.143 -0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.476 4.712 -2.052 1.00 0.00 H new ATOM 78 N SER A 681 2.256 6.702 -0.749 1.00 0.00 N ATOM 79 CA SER A 681 3.392 7.285 -0.031 1.00 0.00 C ATOM 80 C SER A 681 3.722 6.608 1.317 1.00 0.00 C ATOM 81 O SER A 681 4.283 7.251 2.199 1.00 0.00 O ATOM 82 CB SER A 681 3.174 8.803 0.097 1.00 0.00 C ATOM 83 OG SER A 681 2.819 9.404 -1.147 1.00 0.00 O ATOM 0 H SER A 681 2.458 6.540 -1.736 1.00 0.00 H new ATOM 0 HA SER A 681 4.287 7.094 -0.624 1.00 0.00 H new ATOM 0 HB2 SER A 681 2.389 8.995 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 681 4.084 9.268 0.477 1.00 0.00 H new ATOM 0 HG SER A 681 2.688 10.367 -1.020 1.00 0.00 H new ATOM 89 N ASP A 682 3.377 5.323 1.463 1.00 0.00 N ATOM 90 CA ASP A 682 3.482 4.521 2.685 1.00 0.00 C ATOM 91 C ASP A 682 2.831 5.160 3.925 1.00 0.00 C ATOM 92 O ASP A 682 3.267 5.001 5.069 1.00 0.00 O ATOM 93 CB ASP A 682 4.905 3.980 2.904 1.00 0.00 C ATOM 94 CG ASP A 682 4.895 2.891 3.981 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.971 2.046 3.981 1.00 0.00 O ATOM 96 OD2 ASP A 682 5.738 2.932 4.904 1.00 0.00 O ATOM 0 H ASP A 682 2.995 4.785 0.685 1.00 0.00 H new ATOM 0 HA ASP A 682 2.861 3.640 2.521 1.00 0.00 H new ATOM 0 HB2 ASP A 682 5.296 3.575 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 682 5.569 4.791 3.203 1.00 0.00 H new ATOM 101 N ILE A 683 1.750 5.909 3.692 1.00 0.00 N ATOM 102 CA ILE A 683 0.852 6.400 4.733 1.00 0.00 C ATOM 103 C ILE A 683 0.111 5.140 5.233 1.00 0.00 C ATOM 104 O ILE A 683 0.237 4.033 4.691 1.00 0.00 O ATOM 105 CB ILE A 683 -0.099 7.484 4.137 1.00 0.00 C ATOM 106 CG1 ILE A 683 0.657 8.555 3.301 1.00 0.00 C ATOM 107 CG2 ILE A 683 -0.969 8.310 5.093 1.00 0.00 C ATOM 108 CD1 ILE A 683 -0.253 9.425 2.431 1.00 0.00 C ATOM 0 H ILE A 683 1.471 6.195 2.754 1.00 0.00 H new ATOM 0 HA ILE A 683 1.361 6.891 5.562 1.00 0.00 H new ATOM 0 HB ILE A 683 -0.751 6.827 3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 683 1.219 9.199 3.978 1.00 0.00 H new ATOM 0 HG13 ILE A 683 1.384 8.055 2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 683 -1.570 9.016 4.520 1.00 0.00 H new ATOM 0 HG22 ILE A 683 -1.627 7.645 5.653 1.00 0.00 H new ATOM 0 HG23 ILE A 683 -0.330 8.856 5.786 1.00 0.00 H new ATOM 0 HD11 ILE A 683 0.351 10.146 1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -0.796 8.794 1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.963 9.956 3.065 1.00 0.00 H new ATOM 120 N ASP A 684 -0.683 5.277 6.280 1.00 0.00 N ATOM 121 CA ASP A 684 -1.607 4.241 6.729 1.00 0.00 C ATOM 122 C ASP A 684 -3.013 4.795 6.473 1.00 0.00 C ATOM 123 O ASP A 684 -3.178 6.020 6.475 1.00 0.00 O ATOM 124 CB ASP A 684 -1.299 3.919 8.191 1.00 0.00 C ATOM 125 CG ASP A 684 -2.468 3.220 8.867 1.00 0.00 C ATOM 126 OD1 ASP A 684 -3.463 3.919 9.151 1.00 0.00 O ATOM 127 OD2 ASP A 684 -2.375 1.984 9.037 1.00 0.00 O ATOM 0 H ASP A 684 -0.707 6.121 6.853 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.516 3.293 6.199 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.414 3.285 8.246 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.066 4.840 8.726 1.00 0.00 H new ATOM 132 N PRO A 685 -4.025 3.976 6.148 1.00 0.00 N ATOM 133 CA PRO A 685 -5.293 4.509 5.697 1.00 0.00 C ATOM 134 C PRO A 685 -5.991 5.299 6.797 1.00 0.00 C ATOM 135 O PRO A 685 -6.666 6.278 6.487 1.00 0.00 O ATOM 136 CB PRO A 685 -6.149 3.299 5.292 1.00 0.00 C ATOM 137 CG PRO A 685 -5.172 2.121 5.245 1.00 0.00 C ATOM 138 CD PRO A 685 -4.113 2.534 6.262 1.00 0.00 C ATOM 0 HA PRO A 685 -5.143 5.197 4.865 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -6.947 3.121 6.013 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -6.623 3.457 4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -5.654 1.182 5.518 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -4.748 1.984 4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.397 2.235 7.271 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -3.154 2.062 6.047 1.00 0.00 H new ATOM 146 N GLN A 686 -5.857 4.882 8.062 1.00 0.00 N ATOM 147 CA GLN A 686 -6.434 5.636 9.155 1.00 0.00 C ATOM 148 C GLN A 686 -5.707 6.978 9.222 1.00 0.00 C ATOM 149 O GLN A 686 -6.362 8.013 9.155 1.00 0.00 O ATOM 150 CB GLN A 686 -6.337 4.865 10.478 1.00 0.00 C ATOM 151 CG GLN A 686 -7.316 5.458 11.503 1.00 0.00 C ATOM 152 CD GLN A 686 -6.973 5.028 12.921 1.00 0.00 C ATOM 153 OE1 GLN A 686 -7.527 4.065 13.439 1.00 0.00 O ATOM 154 NE2 GLN A 686 -6.065 5.726 13.573 1.00 0.00 N ATOM 0 H GLN A 686 -5.359 4.037 8.341 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.498 5.800 8.983 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -6.564 3.812 10.312 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -5.319 4.915 10.864 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.297 6.546 11.438 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -8.331 5.142 11.262 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -5.616 6.524 13.124 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -5.811 5.468 14.527 1.00 0.00 H new ATOM 163 N VAL A 687 -4.368 6.945 9.197 1.00 0.00 N ATOM 164 CA VAL A 687 -3.530 8.142 9.253 1.00 0.00 C ATOM 165 C VAL A 687 -3.921 9.114 8.138 1.00 0.00 C ATOM 166 O VAL A 687 -3.842 10.328 8.323 1.00 0.00 O ATOM 167 CB VAL A 687 -2.028 7.767 9.190 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.101 8.990 9.307 1.00 0.00 C ATOM 169 CG2 VAL A 687 -1.664 6.846 10.372 1.00 0.00 C ATOM 0 H VAL A 687 -3.835 6.077 9.137 1.00 0.00 H new ATOM 0 HA VAL A 687 -3.696 8.644 10.206 1.00 0.00 H new ATOM 0 HB VAL A 687 -1.884 7.286 8.223 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.062 8.665 9.256 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.305 9.681 8.489 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -1.278 9.491 10.258 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -0.606 6.588 10.320 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -1.865 7.362 11.311 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.263 5.936 10.322 1.00 0.00 H new ATOM 179 N PHE A 688 -4.339 8.598 6.980 1.00 0.00 N ATOM 180 CA PHE A 688 -4.765 9.430 5.882 1.00 0.00 C ATOM 181 C PHE A 688 -6.150 10.025 6.105 1.00 0.00 C ATOM 182 O PHE A 688 -6.349 11.210 5.859 1.00 0.00 O ATOM 183 CB PHE A 688 -4.787 8.636 4.580 1.00 0.00 C ATOM 184 CG PHE A 688 -5.123 9.566 3.442 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.198 10.555 3.078 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.390 9.527 2.836 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.535 11.492 2.093 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.706 10.428 1.806 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.767 11.403 1.428 1.00 0.00 C ATOM 0 H PHE A 688 -4.387 7.597 6.790 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.042 10.244 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.818 8.167 4.409 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.523 7.834 4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.230 10.594 3.555 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -7.122 8.803 3.163 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.845 12.285 1.845 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.663 10.372 1.308 1.00 0.00 H new ATOM 0 HZ PHE A 688 -5.995 12.086 0.623 1.00 0.00 H new ATOM 199 N TYR A 689 -7.139 9.233 6.505 1.00 0.00 N ATOM 200 CA TYR A 689 -8.501 9.728 6.648 1.00 0.00 C ATOM 201 C TYR A 689 -8.685 10.524 7.957 1.00 0.00 C ATOM 202 O TYR A 689 -9.692 11.215 8.114 1.00 0.00 O ATOM 203 CB TYR A 689 -9.487 8.573 6.439 1.00 0.00 C ATOM 204 CG TYR A 689 -9.483 7.960 5.042 1.00 0.00 C ATOM 205 CD1 TYR A 689 -9.765 8.745 3.904 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.198 6.590 4.877 1.00 0.00 C ATOM 207 CE1 TYR A 689 -9.696 8.180 2.615 1.00 0.00 C ATOM 208 CE2 TYR A 689 -9.118 6.020 3.593 1.00 0.00 C ATOM 209 CZ TYR A 689 -9.348 6.822 2.453 1.00 0.00 C ATOM 210 OH TYR A 689 -9.217 6.298 1.201 1.00 0.00 O ATOM 0 H TYR A 689 -7.022 8.246 6.736 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.720 10.460 5.870 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.263 7.789 7.163 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.493 8.931 6.658 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -10.035 9.784 4.021 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -9.039 5.970 5.747 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -9.910 8.788 1.748 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -8.881 4.972 3.479 1.00 0.00 H new ATOM 0 HH TYR A 689 -8.973 5.351 1.267 1.00 0.00 H new ATOM 220 N GLU A 690 -7.719 10.462 8.879 1.00 0.00 N ATOM 221 CA GLU A 690 -7.621 11.329 10.055 1.00 0.00 C ATOM 222 C GLU A 690 -7.247 12.753 9.620 1.00 0.00 C ATOM 223 O GLU A 690 -7.479 13.712 10.359 1.00 0.00 O ATOM 224 CB GLU A 690 -6.549 10.784 11.026 1.00 0.00 C ATOM 225 CG GLU A 690 -7.047 9.617 11.891 1.00 0.00 C ATOM 226 CD GLU A 690 -5.914 8.982 12.717 1.00 0.00 C ATOM 227 OE1 GLU A 690 -5.710 9.417 13.869 1.00 0.00 O ATOM 228 OE2 GLU A 690 -5.286 8.012 12.230 1.00 0.00 O ATOM 0 H GLU A 690 -6.959 9.784 8.824 1.00 0.00 H new ATOM 0 HA GLU A 690 -8.585 11.348 10.563 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -5.682 10.457 10.452 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -6.214 11.592 11.677 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -7.829 9.972 12.562 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -7.497 8.858 11.251 1.00 0.00 H new ATOM 235 N LEU A 691 -6.674 12.919 8.420 1.00 0.00 N ATOM 236 CA LEU A 691 -6.313 14.228 7.894 1.00 0.00 C ATOM 237 C LEU A 691 -7.584 15.050 7.653 1.00 0.00 C ATOM 238 O LEU A 691 -8.624 14.472 7.325 1.00 0.00 O ATOM 239 CB LEU A 691 -5.505 14.097 6.592 1.00 0.00 C ATOM 240 CG LEU A 691 -4.184 13.312 6.716 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.431 13.321 5.377 1.00 0.00 C ATOM 242 CD2 LEU A 691 -3.253 13.838 7.821 1.00 0.00 C ATOM 0 H LEU A 691 -6.451 12.146 7.793 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.685 14.737 8.625 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.130 13.610 5.843 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.281 15.097 6.220 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.467 12.296 6.993 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.500 12.763 5.479 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.050 12.857 4.609 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.208 14.349 5.092 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.344 13.236 7.848 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -2.994 14.877 7.615 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.759 13.774 8.784 1.00 0.00 H new ATOM 254 N PRO A 692 -7.512 16.394 7.736 1.00 0.00 N ATOM 255 CA PRO A 692 -8.646 17.269 7.489 1.00 0.00 C ATOM 256 C PRO A 692 -9.245 16.973 6.120 1.00 0.00 C ATOM 257 O PRO A 692 -8.508 16.709 5.169 1.00 0.00 O ATOM 258 CB PRO A 692 -8.115 18.707 7.544 1.00 0.00 C ATOM 259 CG PRO A 692 -6.786 18.585 8.285 1.00 0.00 C ATOM 260 CD PRO A 692 -6.311 17.182 7.915 1.00 0.00 C ATOM 0 HA PRO A 692 -9.431 17.118 8.230 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -7.978 19.120 6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -8.805 19.367 8.069 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -6.076 19.348 7.967 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -6.913 18.697 9.362 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.715 17.199 7.003 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.681 16.763 8.700 1.00 0.00 H new ATOM 268 N GLU A 693 -10.562 17.129 6.005 1.00 0.00 N ATOM 269 CA GLU A 693 -11.316 16.759 4.814 1.00 0.00 C ATOM 270 C GLU A 693 -10.661 17.276 3.540 1.00 0.00 C ATOM 271 O GLU A 693 -10.387 16.509 2.614 1.00 0.00 O ATOM 272 CB GLU A 693 -12.764 17.265 4.996 1.00 0.00 C ATOM 273 CG GLU A 693 -13.721 17.018 3.817 1.00 0.00 C ATOM 274 CD GLU A 693 -13.920 15.538 3.477 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.255 14.673 4.082 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.588 15.235 2.466 1.00 0.00 O ATOM 0 H GLU A 693 -11.141 17.521 6.747 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.328 15.675 4.698 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.184 16.791 5.883 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.731 18.337 5.192 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.690 17.460 4.050 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.338 17.534 2.937 1.00 0.00 H new ATOM 283 N ALA A 694 -10.317 18.563 3.527 1.00 0.00 N ATOM 284 CA ALA A 694 -9.739 19.184 2.350 1.00 0.00 C ATOM 285 C ALA A 694 -8.353 18.658 1.997 1.00 0.00 C ATOM 286 O ALA A 694 -8.018 18.602 0.817 1.00 0.00 O ATOM 287 CB ALA A 694 -9.728 20.699 2.540 1.00 0.00 C ATOM 0 H ALA A 694 -10.431 19.191 4.322 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.366 18.919 1.499 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.295 21.173 1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.749 21.056 2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.133 20.951 3.418 1.00 0.00 H new ATOM 293 N VAL A 695 -7.572 18.234 2.990 1.00 0.00 N ATOM 294 CA VAL A 695 -6.277 17.629 2.738 1.00 0.00 C ATOM 295 C VAL A 695 -6.477 16.277 2.061 1.00 0.00 C ATOM 296 O VAL A 695 -5.728 15.942 1.147 1.00 0.00 O ATOM 297 CB VAL A 695 -5.456 17.498 4.034 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.114 16.790 3.796 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.191 18.877 4.662 1.00 0.00 C ATOM 0 H VAL A 695 -7.820 18.301 3.977 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.706 18.276 2.072 1.00 0.00 H new ATOM 0 HB VAL A 695 -6.052 16.893 4.718 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.568 16.719 4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.295 15.789 3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.525 17.359 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.609 18.755 5.576 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.635 19.497 3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.140 19.358 4.898 1.00 0.00 H new ATOM 309 N GLN A 696 -7.487 15.504 2.473 1.00 0.00 N ATOM 310 CA GLN A 696 -7.704 14.192 1.884 1.00 0.00 C ATOM 311 C GLN A 696 -8.050 14.382 0.412 1.00 0.00 C ATOM 312 O GLN A 696 -7.553 13.691 -0.474 1.00 0.00 O ATOM 313 CB GLN A 696 -8.881 13.465 2.539 1.00 0.00 C ATOM 314 CG GLN A 696 -8.797 13.170 4.037 1.00 0.00 C ATOM 315 CD GLN A 696 -10.156 12.677 4.527 1.00 0.00 C ATOM 316 OE1 GLN A 696 -10.948 12.142 3.745 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.469 12.887 5.789 1.00 0.00 N ATOM 0 H GLN A 696 -8.154 15.764 3.200 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.799 13.602 2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.779 14.058 2.365 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -9.020 12.517 2.019 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -8.032 12.417 4.230 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.504 14.068 4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.796 13.331 6.414 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.384 12.606 6.141 1.00 0.00 H new ATOM 326 N LYS A 697 -8.939 15.346 0.175 1.00 0.00 N ATOM 327 CA LYS A 697 -9.429 15.680 -1.144 1.00 0.00 C ATOM 328 C LYS A 697 -8.264 16.109 -2.040 1.00 0.00 C ATOM 329 O LYS A 697 -8.120 15.537 -3.117 1.00 0.00 O ATOM 330 CB LYS A 697 -10.509 16.761 -1.005 1.00 0.00 C ATOM 331 CG LYS A 697 -11.949 16.210 -1.030 1.00 0.00 C ATOM 332 CD LYS A 697 -12.463 15.529 0.249 1.00 0.00 C ATOM 333 CE LYS A 697 -11.971 14.094 0.536 1.00 0.00 C ATOM 334 NZ LYS A 697 -12.575 13.522 1.765 1.00 0.00 N ATOM 0 H LYS A 697 -9.341 15.922 0.914 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.884 14.814 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.352 17.300 -0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.392 17.484 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.622 17.034 -1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -12.022 15.493 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -12.189 16.155 1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -13.552 15.510 0.206 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -12.210 13.455 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -10.886 14.099 0.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -12.422 12.493 1.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.131 13.951 2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.596 13.720 1.775 1.00 0.00 H new ATOM 348 N GLU A 698 -7.437 17.067 -1.611 1.00 0.00 N ATOM 349 CA GLU A 698 -6.324 17.547 -2.427 1.00 0.00 C ATOM 350 C GLU A 698 -5.287 16.451 -2.664 1.00 0.00 C ATOM 351 O GLU A 698 -4.755 16.361 -3.760 1.00 0.00 O ATOM 352 CB GLU A 698 -5.661 18.793 -1.804 1.00 0.00 C ATOM 353 CG GLU A 698 -5.988 20.072 -2.588 1.00 0.00 C ATOM 354 CD GLU A 698 -5.398 20.036 -4.004 1.00 0.00 C ATOM 355 OE1 GLU A 698 -4.215 20.397 -4.184 1.00 0.00 O ATOM 356 OE2 GLU A 698 -6.108 19.595 -4.936 1.00 0.00 O ATOM 0 H GLU A 698 -7.519 17.524 -0.703 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.739 17.833 -3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -5.996 18.904 -0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -4.581 18.652 -1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -7.069 20.196 -2.647 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -5.597 20.937 -2.053 1.00 0.00 H new ATOM 363 N LEU A 699 -5.023 15.586 -1.682 1.00 0.00 N ATOM 364 CA LEU A 699 -4.079 14.476 -1.839 1.00 0.00 C ATOM 365 C LEU A 699 -4.619 13.458 -2.841 1.00 0.00 C ATOM 366 O LEU A 699 -3.849 12.957 -3.654 1.00 0.00 O ATOM 367 CB LEU A 699 -3.805 13.823 -0.472 1.00 0.00 C ATOM 368 CG LEU A 699 -2.752 14.482 0.458 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.428 13.710 0.433 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.467 15.971 0.212 1.00 0.00 C ATOM 0 H LEU A 699 -5.455 15.634 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 699 -3.136 14.859 -2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.749 13.780 0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.493 12.794 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 699 -3.221 14.430 1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.711 14.196 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.597 12.687 0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -1.034 13.697 -0.583 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.716 16.320 0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.097 16.108 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.385 16.544 0.344 1.00 0.00 H new ATOM 382 N LEU A 700 -5.923 13.172 -2.851 1.00 0.00 N ATOM 383 CA LEU A 700 -6.500 12.287 -3.863 1.00 0.00 C ATOM 384 C LEU A 700 -6.460 12.953 -5.240 1.00 0.00 C ATOM 385 O LEU A 700 -6.186 12.270 -6.229 1.00 0.00 O ATOM 386 CB LEU A 700 -7.932 11.874 -3.487 1.00 0.00 C ATOM 387 CG LEU A 700 -7.973 10.746 -2.436 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.391 10.634 -1.860 1.00 0.00 C ATOM 389 CD2 LEU A 700 -7.576 9.378 -3.020 1.00 0.00 C ATOM 0 H LEU A 700 -6.594 13.537 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 700 -5.898 11.379 -3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.466 12.743 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.458 11.548 -4.384 1.00 0.00 H new ATOM 0 HG LEU A 700 -7.251 11.006 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -9.420 9.837 -1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.669 11.578 -1.391 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -10.093 10.408 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -7.622 8.621 -2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.263 9.112 -3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.561 9.431 -3.414 1.00 0.00 H new ATOM 401 N ALA A 701 -6.698 14.265 -5.325 1.00 0.00 N ATOM 402 CA ALA A 701 -6.541 14.999 -6.574 1.00 0.00 C ATOM 403 C ALA A 701 -5.079 14.967 -7.027 1.00 0.00 C ATOM 404 O ALA A 701 -4.820 14.800 -8.217 1.00 0.00 O ATOM 405 CB ALA A 701 -7.033 16.441 -6.409 1.00 0.00 C ATOM 0 H ALA A 701 -7.001 14.838 -4.538 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.146 14.520 -7.344 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -6.910 16.977 -7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -8.087 16.436 -6.129 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.453 16.936 -5.630 1.00 0.00 H new ATOM 411 N GLU A 702 -4.133 15.074 -6.091 1.00 0.00 N ATOM 412 CA GLU A 702 -2.711 14.999 -6.359 1.00 0.00 C ATOM 413 C GLU A 702 -2.395 13.632 -6.947 1.00 0.00 C ATOM 414 O GLU A 702 -1.921 13.531 -8.074 1.00 0.00 O ATOM 415 CB GLU A 702 -1.888 15.300 -5.089 1.00 0.00 C ATOM 416 CG GLU A 702 -0.395 15.511 -5.372 1.00 0.00 C ATOM 417 CD GLU A 702 -0.180 16.770 -6.209 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.278 16.677 -7.450 1.00 0.00 O ATOM 419 OE2 GLU A 702 -0.058 17.868 -5.627 1.00 0.00 O ATOM 0 H GLU A 702 -4.349 15.219 -5.105 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.430 15.761 -7.086 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -2.289 16.191 -4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -2.005 14.476 -4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 702 0.151 15.595 -4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 702 0.007 14.645 -5.898 1.00 0.00 H new ATOM 426 N TRP A 703 -2.761 12.557 -6.258 1.00 0.00 N ATOM 427 CA TRP A 703 -2.564 11.190 -6.722 1.00 0.00 C ATOM 428 C TRP A 703 -3.423 10.847 -7.954 1.00 0.00 C ATOM 429 O TRP A 703 -3.241 9.770 -8.520 1.00 0.00 O ATOM 430 CB TRP A 703 -2.839 10.254 -5.538 1.00 0.00 C ATOM 431 CG TRP A 703 -1.991 10.457 -4.318 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.692 10.827 -4.280 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.402 10.326 -2.931 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.271 10.910 -2.968 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.288 10.600 -2.088 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.623 10.002 -2.304 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.375 10.507 -0.692 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.731 9.933 -0.907 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.601 10.162 -0.104 1.00 0.00 C ATOM 0 H TRP A 703 -3.211 12.613 -5.344 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.537 11.066 -7.064 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -3.884 10.365 -5.250 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -2.709 9.226 -5.877 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.077 11.027 -5.145 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.674 11.168 -2.684 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.493 9.803 -2.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.508 10.699 -0.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.682 9.704 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.677 10.072 0.970 1.00 0.00 H new ATOM 450 N LYS A 704 -4.328 11.736 -8.395 1.00 0.00 N ATOM 451 CA LYS A 704 -5.051 11.610 -9.663 1.00 0.00 C ATOM 452 C LYS A 704 -4.618 12.656 -10.706 1.00 0.00 C ATOM 453 O LYS A 704 -5.180 12.653 -11.807 1.00 0.00 O ATOM 454 CB LYS A 704 -6.568 11.556 -9.384 1.00 0.00 C ATOM 455 CG LYS A 704 -7.508 11.089 -10.519 1.00 0.00 C ATOM 456 CD LYS A 704 -7.438 9.603 -10.927 1.00 0.00 C ATOM 457 CE LYS A 704 -6.110 9.077 -11.492 1.00 0.00 C ATOM 458 NZ LYS A 704 -5.562 9.893 -12.598 1.00 0.00 N ATOM 0 H LYS A 704 -4.579 12.574 -7.870 1.00 0.00 H new ATOM 0 HA LYS A 704 -4.782 10.667 -10.139 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.725 10.897 -8.530 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -6.885 12.553 -9.079 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.533 11.309 -10.221 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.297 11.692 -11.402 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -7.691 9.003 -10.053 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -8.213 9.423 -11.672 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -5.376 9.034 -10.687 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -6.256 8.056 -11.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -5.163 9.267 -13.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -6.322 10.469 -13.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -4.816 10.518 -12.232 1.00 0.00 H new ATOM 472 N ARG A 705 -3.628 13.507 -10.411 1.00 0.00 N ATOM 473 CA ARG A 705 -2.974 14.396 -11.385 1.00 0.00 C ATOM 474 C ARG A 705 -1.482 14.092 -11.539 1.00 0.00 C ATOM 475 O ARG A 705 -0.861 14.613 -12.461 1.00 0.00 O ATOM 476 CB ARG A 705 -3.252 15.877 -11.060 1.00 0.00 C ATOM 477 CG ARG A 705 -2.470 16.458 -9.873 1.00 0.00 C ATOM 478 CD ARG A 705 -3.220 17.643 -9.245 1.00 0.00 C ATOM 479 NE ARG A 705 -2.582 18.112 -8.003 1.00 0.00 N ATOM 480 CZ ARG A 705 -3.195 18.720 -6.977 1.00 0.00 C ATOM 481 NH1 ARG A 705 -4.488 19.013 -7.035 1.00 0.00 N ATOM 482 NH2 ARG A 705 -2.521 19.044 -5.886 1.00 0.00 N ATOM 0 H ARG A 705 -3.249 13.600 -9.469 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.417 14.196 -12.361 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -3.027 16.472 -11.945 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -4.317 15.992 -10.860 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -2.313 15.683 -9.122 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -1.484 16.783 -10.206 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -3.263 18.464 -9.961 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -4.248 17.349 -9.034 1.00 0.00 H new ATOM 0 HE ARG A 705 -1.577 17.960 -7.915 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -5.028 18.776 -7.867 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -4.942 19.476 -6.247 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -1.526 18.832 -5.820 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -2.997 19.506 -5.111 1.00 0.00 H new ATOM 496 N THR A 706 -0.919 13.243 -10.680 1.00 0.00 N ATOM 497 CA THR A 706 0.451 12.730 -10.766 1.00 0.00 C ATOM 498 C THR A 706 0.473 11.242 -11.158 1.00 0.00 C ATOM 499 O THR A 706 1.527 10.666 -11.435 1.00 0.00 O ATOM 500 CB THR A 706 1.182 13.024 -9.444 1.00 0.00 C ATOM 501 OG1 THR A 706 0.480 12.553 -8.310 1.00 0.00 O ATOM 502 CG2 THR A 706 1.401 14.534 -9.290 1.00 0.00 C ATOM 0 H THR A 706 -1.424 12.878 -9.872 1.00 0.00 H new ATOM 0 HA THR A 706 0.988 13.243 -11.564 1.00 0.00 H new ATOM 0 HB THR A 706 2.134 12.495 -9.494 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.232 13.186 -8.080 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.919 14.733 -8.352 1.00 0.00 H new ATOM 0 HG22 THR A 706 2.003 14.901 -10.121 1.00 0.00 H new ATOM 0 HG23 THR A 706 0.437 15.043 -9.287 1.00 0.00 H new ATOM 510 N GLY A 707 -0.715 10.651 -11.234 1.00 0.00 N ATOM 511 CA GLY A 707 -1.063 9.350 -11.764 1.00 0.00 C ATOM 512 C GLY A 707 -2.527 9.484 -12.160 1.00 0.00 C ATOM 513 O GLY A 707 -3.072 10.607 -12.059 1.00 0.00 O ATOM 514 OXT GLY A 707 -3.165 8.496 -12.579 1.00 0.00 O ATOM 0 H GLY A 707 -1.545 11.131 -10.885 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -0.441 9.090 -12.621 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -0.923 8.567 -11.019 1.00 0.00 H new