USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 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= 1.03 K(o=0.68,f=-3.4) USER MOD Set 1.2: A 697 LYS NZ :NH3+ 180:sc= -0.345 (180deg=-0.534) USER MOD Single : A 681 SER OG : rot 180:sc= -0.0929 USER MOD Single : A 686 GLN : amide:sc= 1.13 K(o=1.1,f=-0.26) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ -164:sc= 1.23 (180deg=0.716) USER MOD Single : A 706 THR OG1 : rot 144:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 0.341 6.057 -1.351 1.00 0.00 N ATOM 65 CA PRO A 680 1.683 5.689 -0.902 1.00 0.00 C ATOM 66 C PRO A 680 1.657 4.533 0.118 1.00 0.00 C ATOM 67 O PRO A 680 0.682 3.789 0.227 1.00 0.00 O ATOM 68 CB PRO A 680 2.252 6.971 -0.290 1.00 0.00 C ATOM 69 CG PRO A 680 1.532 8.087 -1.028 1.00 0.00 C ATOM 70 CD PRO A 680 0.139 7.484 -1.162 1.00 0.00 C ATOM 0 HA PRO A 680 2.296 5.319 -1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 680 2.065 7.017 0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 680 3.331 7.034 -0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 680 1.527 9.020 -0.464 1.00 0.00 H new ATOM 0 HG3 PRO A 680 1.985 8.302 -1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -0.459 7.680 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -0.395 7.918 -2.007 1.00 0.00 H new ATOM 78 N SER A 681 2.728 4.360 0.893 1.00 0.00 N ATOM 79 CA SER A 681 2.797 3.352 1.957 1.00 0.00 C ATOM 80 C SER A 681 3.685 3.815 3.123 1.00 0.00 C ATOM 81 O SER A 681 4.170 2.995 3.899 1.00 0.00 O ATOM 82 CB SER A 681 3.260 2.006 1.373 1.00 0.00 C ATOM 83 OG SER A 681 2.494 1.644 0.232 1.00 0.00 O ATOM 0 H SER A 681 3.578 4.917 0.802 1.00 0.00 H new ATOM 0 HA SER A 681 1.799 3.216 2.373 1.00 0.00 H new ATOM 0 HB2 SER A 681 4.314 2.069 1.101 1.00 0.00 H new ATOM 0 HB3 SER A 681 3.173 1.229 2.133 1.00 0.00 H new ATOM 0 HG SER A 681 2.813 0.786 -0.117 1.00 0.00 H new ATOM 89 N ASP A 682 3.955 5.121 3.208 1.00 0.00 N ATOM 90 CA ASP A 682 4.581 5.782 4.349 1.00 0.00 C ATOM 91 C ASP A 682 3.498 6.191 5.351 1.00 0.00 C ATOM 92 O ASP A 682 3.678 6.052 6.558 1.00 0.00 O ATOM 93 CB ASP A 682 5.363 7.022 3.869 1.00 0.00 C ATOM 94 CG ASP A 682 4.473 8.100 3.232 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.671 7.721 2.344 1.00 0.00 O ATOM 96 OD2 ASP A 682 4.591 9.278 3.626 1.00 0.00 O ATOM 0 H ASP A 682 3.733 5.769 2.452 1.00 0.00 H new ATOM 0 HA ASP A 682 5.277 5.098 4.834 1.00 0.00 H new ATOM 0 HB2 ASP A 682 5.896 7.456 4.715 1.00 0.00 H new ATOM 0 HB3 ASP A 682 6.115 6.709 3.145 1.00 0.00 H new ATOM 101 N ILE A 683 2.352 6.649 4.846 1.00 0.00 N ATOM 102 CA ILE A 683 1.147 6.889 5.613 1.00 0.00 C ATOM 103 C ILE A 683 0.348 5.602 5.776 1.00 0.00 C ATOM 104 O ILE A 683 0.265 4.759 4.880 1.00 0.00 O ATOM 105 CB ILE A 683 0.259 7.960 4.934 1.00 0.00 C ATOM 106 CG1 ILE A 683 -0.077 7.626 3.464 1.00 0.00 C ATOM 107 CG2 ILE A 683 0.869 9.355 5.112 1.00 0.00 C ATOM 108 CD1 ILE A 683 -0.854 8.717 2.729 1.00 0.00 C ATOM 0 H ILE A 683 2.242 6.868 3.856 1.00 0.00 H new ATOM 0 HA ILE A 683 1.450 7.252 6.595 1.00 0.00 H new ATOM 0 HB ILE A 683 -0.705 7.957 5.442 1.00 0.00 H new ATOM 0 HG12 ILE A 683 0.852 7.434 2.927 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -0.657 6.704 3.437 1.00 0.00 H new ATOM 0 HG21 ILE A 683 0.232 10.095 4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 683 0.949 9.584 6.175 1.00 0.00 H new ATOM 0 HG23 ILE A 683 1.860 9.379 4.660 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -1.047 8.399 1.704 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -1.801 8.895 3.238 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.269 9.637 2.719 1.00 0.00 H new ATOM 120 N ASP A 684 -0.281 5.499 6.940 1.00 0.00 N ATOM 121 CA ASP A 684 -1.291 4.494 7.218 1.00 0.00 C ATOM 122 C ASP A 684 -2.600 5.094 6.668 1.00 0.00 C ATOM 123 O ASP A 684 -2.782 6.319 6.739 1.00 0.00 O ATOM 124 CB ASP A 684 -1.338 4.249 8.729 1.00 0.00 C ATOM 125 CG ASP A 684 -2.589 3.469 9.111 1.00 0.00 C ATOM 126 OD1 ASP A 684 -3.648 4.123 9.223 1.00 0.00 O ATOM 127 OD2 ASP A 684 -2.496 2.228 9.200 1.00 0.00 O ATOM 0 H ASP A 684 -0.099 6.122 7.727 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.097 3.525 6.757 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.451 3.698 9.040 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.323 5.202 9.257 1.00 0.00 H new ATOM 132 N PRO A 685 -3.508 4.305 6.069 1.00 0.00 N ATOM 133 CA PRO A 685 -4.648 4.874 5.379 1.00 0.00 C ATOM 134 C PRO A 685 -5.691 5.388 6.372 1.00 0.00 C ATOM 135 O PRO A 685 -6.386 6.344 6.042 1.00 0.00 O ATOM 136 CB PRO A 685 -5.179 3.745 4.492 1.00 0.00 C ATOM 137 CG PRO A 685 -4.828 2.478 5.263 1.00 0.00 C ATOM 138 CD PRO A 685 -3.578 2.855 6.056 1.00 0.00 C ATOM 0 HA PRO A 685 -4.382 5.745 4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -6.254 3.832 4.335 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -4.711 3.756 3.508 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -5.641 2.175 5.922 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -4.635 1.643 4.590 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -3.632 2.462 7.071 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -2.686 2.429 5.596 1.00 0.00 H new ATOM 146 N GLN A 686 -5.800 4.807 7.572 1.00 0.00 N ATOM 147 CA GLN A 686 -6.703 5.335 8.576 1.00 0.00 C ATOM 148 C GLN A 686 -6.169 6.683 9.071 1.00 0.00 C ATOM 149 O GLN A 686 -6.928 7.648 9.130 1.00 0.00 O ATOM 150 CB GLN A 686 -6.911 4.314 9.710 1.00 0.00 C ATOM 151 CG GLN A 686 -7.871 4.809 10.801 1.00 0.00 C ATOM 152 CD GLN A 686 -9.248 5.222 10.280 1.00 0.00 C ATOM 153 OE1 GLN A 686 -9.801 4.617 9.364 1.00 0.00 O ATOM 154 NE2 GLN A 686 -9.833 6.250 10.862 1.00 0.00 N ATOM 0 H GLN A 686 -5.276 3.981 7.861 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.688 5.509 8.144 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -7.298 3.386 9.288 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -5.947 4.081 10.162 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.997 4.021 11.544 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -7.417 5.659 11.311 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -9.362 6.742 11.621 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -10.757 6.553 10.553 1.00 0.00 H new ATOM 163 N VAL A 687 -4.860 6.782 9.327 1.00 0.00 N ATOM 164 CA VAL A 687 -4.212 8.041 9.698 1.00 0.00 C ATOM 165 C VAL A 687 -4.477 9.089 8.612 1.00 0.00 C ATOM 166 O VAL A 687 -4.831 10.227 8.922 1.00 0.00 O ATOM 167 CB VAL A 687 -2.703 7.818 9.942 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.958 9.125 10.263 1.00 0.00 C ATOM 169 CG2 VAL A 687 -2.480 6.868 11.132 1.00 0.00 C ATOM 0 H VAL A 687 -4.220 5.989 9.282 1.00 0.00 H new ATOM 0 HA VAL A 687 -4.632 8.413 10.632 1.00 0.00 H new ATOM 0 HB VAL A 687 -2.313 7.395 9.016 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.902 8.911 10.426 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -2.064 9.818 9.429 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -2.380 9.573 11.163 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -1.411 6.724 11.287 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -2.922 7.300 12.030 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.949 5.907 10.923 1.00 0.00 H new ATOM 179 N PHE A 688 -4.338 8.715 7.336 1.00 0.00 N ATOM 180 CA PHE A 688 -4.662 9.608 6.244 1.00 0.00 C ATOM 181 C PHE A 688 -6.123 10.065 6.260 1.00 0.00 C ATOM 182 O PHE A 688 -6.385 11.230 5.984 1.00 0.00 O ATOM 183 CB PHE A 688 -4.363 8.938 4.910 1.00 0.00 C ATOM 184 CG PHE A 688 -4.710 9.852 3.757 1.00 0.00 C ATOM 185 CD1 PHE A 688 -3.823 10.881 3.411 1.00 0.00 C ATOM 186 CD2 PHE A 688 -5.955 9.749 3.107 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.166 11.779 2.391 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.282 10.626 2.060 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.374 11.632 1.695 1.00 0.00 C ATOM 0 H PHE A 688 -4.002 7.797 7.045 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.039 10.493 6.374 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.308 8.670 4.862 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -4.931 8.011 4.828 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -2.880 10.981 3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -6.661 8.992 3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.496 12.588 2.140 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.224 10.527 1.540 1.00 0.00 H new ATOM 0 HZ PHE A 688 -5.607 12.295 0.875 1.00 0.00 H new ATOM 199 N TYR A 689 -7.086 9.186 6.513 1.00 0.00 N ATOM 200 CA TYR A 689 -8.494 9.556 6.454 1.00 0.00 C ATOM 201 C TYR A 689 -8.950 10.328 7.706 1.00 0.00 C ATOM 202 O TYR A 689 -10.017 10.940 7.677 1.00 0.00 O ATOM 203 CB TYR A 689 -9.335 8.309 6.163 1.00 0.00 C ATOM 204 CG TYR A 689 -9.230 7.742 4.754 1.00 0.00 C ATOM 205 CD1 TYR A 689 -9.456 8.559 3.628 1.00 0.00 C ATOM 206 CD2 TYR A 689 -8.951 6.373 4.576 1.00 0.00 C ATOM 207 CE1 TYR A 689 -9.363 8.016 2.334 1.00 0.00 C ATOM 208 CE2 TYR A 689 -8.840 5.824 3.286 1.00 0.00 C ATOM 209 CZ TYR A 689 -9.041 6.651 2.159 1.00 0.00 C ATOM 210 OH TYR A 689 -8.926 6.138 0.902 1.00 0.00 O ATOM 0 H TYR A 689 -6.917 8.211 6.761 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.644 10.257 5.633 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.047 7.529 6.868 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.380 8.547 6.360 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -9.701 9.603 3.759 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -8.821 5.738 5.440 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -9.538 8.643 1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -8.603 4.778 3.158 1.00 0.00 H new ATOM 0 HH TYR A 689 -8.699 5.186 0.957 1.00 0.00 H new ATOM 220 N GLU A 690 -8.158 10.349 8.783 1.00 0.00 N ATOM 221 CA GLU A 690 -8.366 11.230 9.938 1.00 0.00 C ATOM 222 C GLU A 690 -7.795 12.633 9.669 1.00 0.00 C ATOM 223 O GLU A 690 -8.026 13.561 10.445 1.00 0.00 O ATOM 224 CB GLU A 690 -7.788 10.583 11.214 1.00 0.00 C ATOM 225 CG GLU A 690 -8.782 9.549 11.771 1.00 0.00 C ATOM 226 CD GLU A 690 -8.258 8.734 12.964 1.00 0.00 C ATOM 227 OE1 GLU A 690 -7.709 9.335 13.914 1.00 0.00 O ATOM 228 OE2 GLU A 690 -8.472 7.498 12.935 1.00 0.00 O ATOM 0 H GLU A 690 -7.342 9.745 8.879 1.00 0.00 H new ATOM 0 HA GLU A 690 -9.436 11.360 10.101 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -6.836 10.102 10.989 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -7.589 11.349 11.963 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -9.692 10.066 12.073 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -9.057 8.861 10.971 1.00 0.00 H new ATOM 235 N LEU A 691 -7.087 12.830 8.546 1.00 0.00 N ATOM 236 CA LEU A 691 -6.699 14.164 8.104 1.00 0.00 C ATOM 237 C LEU A 691 -7.960 14.958 7.739 1.00 0.00 C ATOM 238 O LEU A 691 -8.943 14.362 7.289 1.00 0.00 O ATOM 239 CB LEU A 691 -5.778 14.102 6.879 1.00 0.00 C ATOM 240 CG LEU A 691 -4.410 13.433 7.110 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.595 13.526 5.819 1.00 0.00 C ATOM 242 CD2 LEU A 691 -3.602 14.064 8.255 1.00 0.00 C ATOM 0 H LEU A 691 -6.775 12.077 7.932 1.00 0.00 H new ATOM 0 HA LEU A 691 -6.159 14.649 8.917 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.296 13.565 6.084 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.610 15.118 6.521 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.605 12.399 7.394 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.623 13.056 5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.126 13.015 5.016 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.454 14.573 5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.651 13.542 8.360 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -3.417 15.115 8.033 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -4.165 13.983 9.185 1.00 0.00 H new ATOM 254 N PRO A 692 -7.928 16.302 7.842 1.00 0.00 N ATOM 255 CA PRO A 692 -9.052 17.152 7.485 1.00 0.00 C ATOM 256 C PRO A 692 -9.493 16.880 6.053 1.00 0.00 C ATOM 257 O PRO A 692 -8.655 16.668 5.175 1.00 0.00 O ATOM 258 CB PRO A 692 -8.577 18.604 7.631 1.00 0.00 C ATOM 259 CG PRO A 692 -7.331 18.496 8.507 1.00 0.00 C ATOM 260 CD PRO A 692 -6.775 17.118 8.158 1.00 0.00 C ATOM 0 HA PRO A 692 -9.907 16.955 8.132 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -8.347 19.049 6.663 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -9.339 19.229 8.096 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -6.614 19.287 8.286 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -7.576 18.575 9.566 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -6.091 17.174 7.311 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -6.215 16.698 8.993 1.00 0.00 H new ATOM 268 N GLU A 693 -10.796 16.992 5.811 1.00 0.00 N ATOM 269 CA GLU A 693 -11.425 16.664 4.539 1.00 0.00 C ATOM 270 C GLU A 693 -10.659 17.245 3.353 1.00 0.00 C ATOM 271 O GLU A 693 -10.272 16.527 2.429 1.00 0.00 O ATOM 272 CB GLU A 693 -12.891 17.150 4.624 1.00 0.00 C ATOM 273 CG GLU A 693 -13.770 16.895 3.388 1.00 0.00 C ATOM 274 CD GLU A 693 -13.931 15.414 3.035 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.316 14.552 3.698 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.494 15.113 1.963 1.00 0.00 O ATOM 0 H GLU A 693 -11.459 17.322 6.513 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.408 15.589 4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.361 16.669 5.482 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.884 18.222 4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.756 17.326 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.339 17.417 2.534 1.00 0.00 H new ATOM 283 N ALA A 694 -10.356 18.537 3.430 1.00 0.00 N ATOM 284 CA ALA A 694 -9.686 19.235 2.355 1.00 0.00 C ATOM 285 C ALA A 694 -8.236 18.805 2.152 1.00 0.00 C ATOM 286 O ALA A 694 -7.759 18.839 1.019 1.00 0.00 O ATOM 287 CB ALA A 694 -9.792 20.739 2.595 1.00 0.00 C ATOM 0 H ALA A 694 -10.570 19.121 4.238 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.191 18.968 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.289 21.272 1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.842 21.030 2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.321 20.990 3.545 1.00 0.00 H new ATOM 293 N VAL A 695 -7.547 18.367 3.206 1.00 0.00 N ATOM 294 CA VAL A 695 -6.203 17.840 3.047 1.00 0.00 C ATOM 295 C VAL A 695 -6.281 16.524 2.280 1.00 0.00 C ATOM 296 O VAL A 695 -5.472 16.293 1.380 1.00 0.00 O ATOM 297 CB VAL A 695 -5.499 17.664 4.405 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.115 17.010 4.260 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.344 19.020 5.113 1.00 0.00 C ATOM 0 H VAL A 695 -7.896 18.368 4.164 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.602 18.551 2.481 1.00 0.00 H new ATOM 0 HB VAL A 695 -6.128 17.003 5.002 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.657 16.906 5.244 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.224 16.026 3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.482 17.634 3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.844 18.875 6.071 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.749 19.689 4.491 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.328 19.458 5.280 1.00 0.00 H new ATOM 309 N GLN A 696 -7.272 15.685 2.599 1.00 0.00 N ATOM 310 CA GLN A 696 -7.388 14.391 1.948 1.00 0.00 C ATOM 311 C GLN A 696 -7.638 14.628 0.469 1.00 0.00 C ATOM 312 O GLN A 696 -7.039 13.992 -0.392 1.00 0.00 O ATOM 313 CB GLN A 696 -8.581 13.580 2.455 1.00 0.00 C ATOM 314 CG GLN A 696 -8.605 13.175 3.925 1.00 0.00 C ATOM 315 CD GLN A 696 -9.982 12.586 4.243 1.00 0.00 C ATOM 316 OE1 GLN A 696 -10.671 12.064 3.360 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.425 12.720 5.473 1.00 0.00 N ATOM 0 H GLN A 696 -7.992 15.881 3.294 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.469 13.843 2.155 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.484 14.156 2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -8.643 12.670 1.858 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -7.823 12.443 4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.407 14.039 4.559 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.835 13.155 6.183 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.358 12.389 5.718 1.00 0.00 H new ATOM 326 N LYS A 697 -8.572 15.538 0.196 1.00 0.00 N ATOM 327 CA LYS A 697 -9.023 15.834 -1.143 1.00 0.00 C ATOM 328 C LYS A 697 -7.856 16.298 -2.012 1.00 0.00 C ATOM 329 O LYS A 697 -7.785 15.846 -3.149 1.00 0.00 O ATOM 330 CB LYS A 697 -10.162 16.861 -1.076 1.00 0.00 C ATOM 331 CG LYS A 697 -11.565 16.245 -1.253 1.00 0.00 C ATOM 332 CD LYS A 697 -12.174 15.535 -0.036 1.00 0.00 C ATOM 333 CE LYS A 697 -11.601 14.146 0.306 1.00 0.00 C ATOM 334 NZ LYS A 697 -12.286 13.504 1.458 1.00 0.00 N ATOM 0 H LYS A 697 -9.037 16.092 0.915 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.416 14.933 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.119 17.375 -0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.006 17.614 -1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.247 17.039 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -11.520 15.530 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -12.048 16.180 0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -13.246 15.430 -0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -11.686 13.499 -0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -10.538 14.242 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -11.859 12.574 1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.184 14.104 2.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.296 13.384 1.239 1.00 0.00 H new ATOM 348 N GLU A 698 -6.937 17.127 -1.507 1.00 0.00 N ATOM 349 CA GLU A 698 -5.796 17.578 -2.301 1.00 0.00 C ATOM 350 C GLU A 698 -4.814 16.433 -2.556 1.00 0.00 C ATOM 351 O GLU A 698 -4.376 16.249 -3.685 1.00 0.00 O ATOM 352 CB GLU A 698 -5.115 18.780 -1.621 1.00 0.00 C ATOM 353 CG GLU A 698 -3.857 19.272 -2.365 1.00 0.00 C ATOM 354 CD GLU A 698 -4.051 19.431 -3.883 1.00 0.00 C ATOM 355 OE1 GLU A 698 -5.113 19.921 -4.330 1.00 0.00 O ATOM 356 OE2 GLU A 698 -3.160 19.028 -4.666 1.00 0.00 O ATOM 0 H GLU A 698 -6.963 17.496 -0.557 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.157 17.907 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -5.829 19.600 -1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -4.841 18.505 -0.602 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -3.551 20.230 -1.946 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -3.043 18.570 -2.184 1.00 0.00 H new ATOM 363 N LEU A 699 -4.498 15.612 -1.550 1.00 0.00 N ATOM 364 CA LEU A 699 -3.611 14.464 -1.738 1.00 0.00 C ATOM 365 C LEU A 699 -4.203 13.471 -2.738 1.00 0.00 C ATOM 366 O LEU A 699 -3.494 13.009 -3.625 1.00 0.00 O ATOM 367 CB LEU A 699 -3.338 13.837 -0.363 1.00 0.00 C ATOM 368 CG LEU A 699 -2.170 14.457 0.436 1.00 0.00 C ATOM 369 CD1 LEU A 699 -0.827 13.866 -0.005 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.097 15.986 0.412 1.00 0.00 C ATOM 0 H LEU A 699 -4.844 15.723 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 699 -2.661 14.782 -2.168 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.245 13.913 0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.136 12.775 -0.502 1.00 0.00 H new ATOM 0 HG LEU A 699 -2.382 14.190 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.022 14.320 0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -0.831 12.789 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -0.671 14.068 -1.065 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.243 16.319 1.002 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -1.983 16.329 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.013 16.401 0.833 1.00 0.00 H new ATOM 382 N LEU A 700 -5.504 13.185 -2.654 1.00 0.00 N ATOM 383 CA LEU A 700 -6.192 12.313 -3.606 1.00 0.00 C ATOM 384 C LEU A 700 -6.195 12.935 -5.005 1.00 0.00 C ATOM 385 O LEU A 700 -6.000 12.222 -5.996 1.00 0.00 O ATOM 386 CB LEU A 700 -7.630 12.056 -3.122 1.00 0.00 C ATOM 387 CG LEU A 700 -7.689 11.125 -1.889 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.010 11.324 -1.137 1.00 0.00 C ATOM 389 CD2 LEU A 700 -7.570 9.646 -2.292 1.00 0.00 C ATOM 0 H LEU A 700 -6.111 13.553 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 700 -5.662 11.363 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.101 13.008 -2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.208 11.614 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 700 -6.847 11.384 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -9.039 10.663 -0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.088 12.359 -0.806 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -9.844 11.092 -1.799 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -7.615 9.021 -1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.390 9.384 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.620 9.483 -2.801 1.00 0.00 H new ATOM 401 N ALA A 701 -6.390 14.257 -5.093 1.00 0.00 N ATOM 402 CA ALA A 701 -6.225 14.995 -6.328 1.00 0.00 C ATOM 403 C ALA A 701 -4.822 14.755 -6.849 1.00 0.00 C ATOM 404 O ALA A 701 -4.743 14.220 -7.933 1.00 0.00 O ATOM 405 CB ALA A 701 -6.577 16.475 -6.171 1.00 0.00 C ATOM 0 H ALA A 701 -6.667 14.836 -4.301 1.00 0.00 H new ATOM 0 HA ALA A 701 -6.933 14.630 -7.072 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -6.437 16.985 -7.124 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -7.617 16.570 -5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -5.928 16.926 -5.420 1.00 0.00 H new ATOM 411 N GLU A 702 -3.733 15.007 -6.121 1.00 0.00 N ATOM 412 CA GLU A 702 -2.379 14.688 -6.589 1.00 0.00 C ATOM 413 C GLU A 702 -2.324 13.236 -7.103 1.00 0.00 C ATOM 414 O GLU A 702 -1.903 12.960 -8.233 1.00 0.00 O ATOM 415 CB GLU A 702 -1.378 14.944 -5.438 1.00 0.00 C ATOM 416 CG GLU A 702 0.080 15.153 -5.880 1.00 0.00 C ATOM 417 CD GLU A 702 0.645 13.992 -6.703 1.00 0.00 C ATOM 418 OE1 GLU A 702 0.806 12.863 -6.195 1.00 0.00 O ATOM 419 OE2 GLU A 702 0.840 14.174 -7.924 1.00 0.00 O ATOM 0 H GLU A 702 -3.762 15.435 -5.196 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.104 15.330 -7.426 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -1.703 15.824 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -1.416 14.100 -4.749 1.00 0.00 H new ATOM 0 HG2 GLU A 702 0.145 16.069 -6.468 1.00 0.00 H new ATOM 0 HG3 GLU A 702 0.701 15.297 -4.996 1.00 0.00 H new ATOM 426 N TRP A 703 -2.835 12.296 -6.316 1.00 0.00 N ATOM 427 CA TRP A 703 -2.782 10.878 -6.616 1.00 0.00 C ATOM 428 C TRP A 703 -3.679 10.427 -7.780 1.00 0.00 C ATOM 429 O TRP A 703 -3.586 9.256 -8.151 1.00 0.00 O ATOM 430 CB TRP A 703 -3.048 10.094 -5.318 1.00 0.00 C ATOM 431 CG TRP A 703 -2.103 10.314 -4.180 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.822 10.740 -4.241 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.403 10.200 -2.763 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.308 10.869 -2.974 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.237 10.532 -2.019 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.561 9.865 -2.037 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.209 10.490 -0.620 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.573 9.908 -0.635 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.396 10.209 0.069 1.00 0.00 C ATOM 0 H TRP A 703 -3.306 12.507 -5.436 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.781 10.657 -6.986 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -4.053 10.340 -4.975 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -3.045 9.031 -5.559 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.282 10.948 -5.153 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.643 11.176 -2.768 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.454 9.570 -2.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.290 10.671 -0.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.488 9.709 -0.097 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.406 10.224 1.149 1.00 0.00 H new ATOM 450 N LYS A 704 -4.510 11.288 -8.391 1.00 0.00 N ATOM 451 CA LYS A 704 -5.206 10.950 -9.650 1.00 0.00 C ATOM 452 C LYS A 704 -5.198 12.060 -10.717 1.00 0.00 C ATOM 453 O LYS A 704 -5.614 11.839 -11.851 1.00 0.00 O ATOM 454 CB LYS A 704 -6.600 10.390 -9.314 1.00 0.00 C ATOM 455 CG LYS A 704 -7.351 9.706 -10.473 1.00 0.00 C ATOM 456 CD LYS A 704 -6.556 8.687 -11.310 1.00 0.00 C ATOM 457 CE LYS A 704 -5.990 7.495 -10.517 1.00 0.00 C ATOM 458 NZ LYS A 704 -4.561 7.661 -10.178 1.00 0.00 N ATOM 0 H LYS A 704 -4.718 12.222 -8.037 1.00 0.00 H new ATOM 0 HA LYS A 704 -4.634 10.170 -10.152 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.495 9.671 -8.501 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -7.217 11.207 -8.939 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.224 9.200 -10.060 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.720 10.482 -11.143 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -7.203 8.305 -12.100 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -5.730 9.205 -11.797 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -6.564 7.369 -9.599 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -6.117 6.583 -11.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -4.163 6.743 -9.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -4.047 8.020 -11.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -4.467 8.337 -9.393 1.00 0.00 H new ATOM 472 N ARG A 705 -4.693 13.240 -10.393 1.00 0.00 N ATOM 473 CA ARG A 705 -4.416 14.360 -11.292 1.00 0.00 C ATOM 474 C ARG A 705 -3.137 14.076 -12.060 1.00 0.00 C ATOM 475 O ARG A 705 -3.028 14.401 -13.239 1.00 0.00 O ATOM 476 CB ARG A 705 -4.167 15.598 -10.405 1.00 0.00 C ATOM 477 CG ARG A 705 -4.003 16.940 -11.103 1.00 0.00 C ATOM 478 CD ARG A 705 -3.352 17.953 -10.147 1.00 0.00 C ATOM 479 NE ARG A 705 -4.266 18.359 -9.059 1.00 0.00 N ATOM 480 CZ ARG A 705 -3.957 18.591 -7.771 1.00 0.00 C ATOM 481 NH1 ARG A 705 -2.755 18.346 -7.274 1.00 0.00 N ATOM 482 NH2 ARG A 705 -4.878 19.106 -6.975 1.00 0.00 N ATOM 0 H ARG A 705 -4.447 13.460 -9.428 1.00 0.00 H new ATOM 0 HA ARG A 705 -5.242 14.513 -11.986 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -4.998 15.682 -9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -3.269 15.414 -9.815 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -3.388 16.822 -11.995 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -4.974 17.310 -11.432 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -2.450 17.517 -9.718 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -3.044 18.835 -10.709 1.00 0.00 H new ATOM 0 HE ARG A 705 -5.246 18.477 -9.315 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -2.022 17.967 -7.874 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -2.561 18.536 -6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -5.806 19.321 -7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -4.661 19.289 -5.995 1.00 0.00 H new ATOM 496 N THR A 706 -2.180 13.463 -11.373 1.00 0.00 N ATOM 497 CA THR A 706 -0.822 13.316 -11.832 1.00 0.00 C ATOM 498 C THR A 706 -0.548 11.825 -12.002 1.00 0.00 C ATOM 499 O THR A 706 0.286 11.239 -11.300 1.00 0.00 O ATOM 500 CB THR A 706 0.104 14.043 -10.831 1.00 0.00 C ATOM 501 OG1 THR A 706 -0.549 14.980 -9.993 1.00 0.00 O ATOM 502 CG2 THR A 706 1.169 14.842 -11.570 1.00 0.00 C ATOM 0 H THR A 706 -2.342 13.046 -10.456 1.00 0.00 H new ATOM 0 HA THR A 706 -0.636 13.776 -12.803 1.00 0.00 H new ATOM 0 HB THR A 706 0.511 13.236 -10.221 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.137 14.966 -9.104 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.811 15.347 -10.848 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.770 14.169 -12.182 1.00 0.00 H new ATOM 0 HG23 THR A 706 0.689 15.583 -12.210 1.00 0.00 H new ATOM 510 N GLY A 707 -1.320 11.201 -12.898 1.00 0.00 N ATOM 511 CA GLY A 707 -1.360 9.757 -13.041 1.00 0.00 C ATOM 512 C GLY A 707 -2.292 9.176 -12.002 1.00 0.00 C ATOM 513 O GLY A 707 -2.839 8.082 -12.253 1.00 0.00 O ATOM 514 OXT GLY A 707 -2.444 9.780 -10.917 1.00 0.00 O ATOM 0 H GLY A 707 -1.936 11.694 -13.545 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -1.700 9.489 -14.041 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -0.360 9.341 -12.922 1.00 0.00 H new