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= 1.64 K(o=1.8,f=-4.1) USER MOD Set 1.2: A 697 LYS NZ :NH3+ -159:sc= 0.149! (180deg=-1.71!) USER MOD Single : A 681 SER OG : rot 180:sc= 0 USER MOD Single : A 686 GLN : amide:sc= -0.622 X(o=-0.62,f=-0.52) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ 174:sc= 2.33 (180deg=2.22) USER MOD Single : A 706 THR OG1 : rot -91:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 0.878 6.475 -1.247 1.00 0.00 N ATOM 65 CA PRO A 680 2.266 6.011 -1.267 1.00 0.00 C ATOM 66 C PRO A 680 2.564 4.914 -0.233 1.00 0.00 C ATOM 67 O PRO A 680 3.593 4.254 -0.333 1.00 0.00 O ATOM 68 CB PRO A 680 3.124 7.251 -0.993 1.00 0.00 C ATOM 69 CG PRO A 680 2.253 8.399 -1.489 1.00 0.00 C ATOM 70 CD PRO A 680 0.845 7.926 -1.145 1.00 0.00 C ATOM 0 HA PRO A 680 2.483 5.552 -2.231 1.00 0.00 H new ATOM 0 HB2 PRO A 680 3.357 7.352 0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 680 4.074 7.208 -1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 680 2.498 9.337 -0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 680 2.374 8.565 -2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 680 0.561 8.241 -0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 680 0.112 8.350 -1.831 1.00 0.00 H new ATOM 78 N SER A 681 1.658 4.717 0.731 1.00 0.00 N ATOM 79 CA SER A 681 1.662 3.668 1.740 1.00 0.00 C ATOM 80 C SER A 681 2.668 3.917 2.869 1.00 0.00 C ATOM 81 O SER A 681 2.889 3.037 3.700 1.00 0.00 O ATOM 82 CB SER A 681 1.697 2.279 1.091 1.00 0.00 C ATOM 83 OG SER A 681 0.602 2.154 0.186 1.00 0.00 O ATOM 0 H SER A 681 0.850 5.332 0.828 1.00 0.00 H new ATOM 0 HA SER A 681 0.712 3.700 2.273 1.00 0.00 H new ATOM 0 HB2 SER A 681 2.639 2.136 0.562 1.00 0.00 H new ATOM 0 HB3 SER A 681 1.641 1.506 1.857 1.00 0.00 H new ATOM 0 HG SER A 681 0.622 1.268 -0.232 1.00 0.00 H new ATOM 89 N ASP A 682 3.288 5.103 2.897 1.00 0.00 N ATOM 90 CA ASP A 682 4.057 5.582 4.048 1.00 0.00 C ATOM 91 C ASP A 682 3.015 5.992 5.101 1.00 0.00 C ATOM 92 O ASP A 682 3.147 5.699 6.288 1.00 0.00 O ATOM 93 CB ASP A 682 4.959 6.774 3.663 1.00 0.00 C ATOM 94 CG ASP A 682 4.189 8.060 3.320 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.232 7.953 2.513 1.00 0.00 O ATOM 96 OD2 ASP A 682 4.541 9.129 3.865 1.00 0.00 O ATOM 0 H ASP A 682 3.269 5.760 2.117 1.00 0.00 H new ATOM 0 HA ASP A 682 4.727 4.811 4.427 1.00 0.00 H new ATOM 0 HB2 ASP A 682 5.641 6.981 4.488 1.00 0.00 H new ATOM 0 HB3 ASP A 682 5.571 6.491 2.807 1.00 0.00 H new ATOM 101 N ILE A 683 1.936 6.619 4.630 1.00 0.00 N ATOM 102 CA ILE A 683 0.717 6.914 5.344 1.00 0.00 C ATOM 103 C ILE A 683 -0.087 5.622 5.454 1.00 0.00 C ATOM 104 O ILE A 683 -0.354 4.941 4.458 1.00 0.00 O ATOM 105 CB ILE A 683 -0.101 8.001 4.599 1.00 0.00 C ATOM 106 CG1 ILE A 683 -0.285 7.724 3.094 1.00 0.00 C ATOM 107 CG2 ILE A 683 0.533 9.384 4.804 1.00 0.00 C ATOM 108 CD1 ILE A 683 -1.114 8.772 2.369 1.00 0.00 C ATOM 0 H ILE A 683 1.900 6.954 3.667 1.00 0.00 H new ATOM 0 HA ILE A 683 0.948 7.299 6.337 1.00 0.00 H new ATOM 0 HB ILE A 683 -1.098 7.976 5.039 1.00 0.00 H new ATOM 0 HG12 ILE A 683 0.696 7.663 2.624 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -0.759 6.751 2.970 1.00 0.00 H new ATOM 0 HG21 ILE A 683 -0.053 10.135 4.275 1.00 0.00 H new ATOM 0 HG22 ILE A 683 0.552 9.622 5.868 1.00 0.00 H new ATOM 0 HG23 ILE A 683 1.551 9.379 4.415 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -1.197 8.505 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -2.109 8.818 2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.631 9.745 2.460 1.00 0.00 H new ATOM 120 N ASP A 684 -0.475 5.288 6.677 1.00 0.00 N ATOM 121 CA ASP A 684 -1.453 4.238 6.895 1.00 0.00 C ATOM 122 C ASP A 684 -2.804 4.832 6.446 1.00 0.00 C ATOM 123 O ASP A 684 -3.035 6.032 6.663 1.00 0.00 O ATOM 124 CB ASP A 684 -1.453 3.824 8.368 1.00 0.00 C ATOM 125 CG ASP A 684 -2.713 3.033 8.696 1.00 0.00 C ATOM 126 OD1 ASP A 684 -3.724 3.677 9.054 1.00 0.00 O ATOM 127 OD2 ASP A 684 -2.721 1.801 8.522 1.00 0.00 O ATOM 0 H ASP A 684 -0.127 5.729 7.529 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.234 3.331 6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.571 3.221 8.583 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.396 4.709 9.001 1.00 0.00 H new ATOM 132 N PRO A 685 -3.703 4.069 5.794 1.00 0.00 N ATOM 133 CA PRO A 685 -4.930 4.614 5.232 1.00 0.00 C ATOM 134 C PRO A 685 -5.788 5.299 6.288 1.00 0.00 C ATOM 135 O PRO A 685 -6.401 6.327 6.001 1.00 0.00 O ATOM 136 CB PRO A 685 -5.677 3.423 4.611 1.00 0.00 C ATOM 137 CG PRO A 685 -4.586 2.376 4.409 1.00 0.00 C ATOM 138 CD PRO A 685 -3.690 2.633 5.612 1.00 0.00 C ATOM 0 HA PRO A 685 -4.704 5.381 4.492 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -6.465 3.058 5.269 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -6.150 3.695 3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -4.986 1.362 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -4.056 2.513 3.466 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.064 2.120 6.498 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -2.678 2.267 5.435 1.00 0.00 H new ATOM 146 N GLN A 686 -5.835 4.748 7.504 1.00 0.00 N ATOM 147 CA GLN A 686 -6.643 5.318 8.563 1.00 0.00 C ATOM 148 C GLN A 686 -6.037 6.653 9.006 1.00 0.00 C ATOM 149 O GLN A 686 -6.770 7.628 9.152 1.00 0.00 O ATOM 150 CB GLN A 686 -6.804 4.358 9.754 1.00 0.00 C ATOM 151 CG GLN A 686 -7.607 3.075 9.465 1.00 0.00 C ATOM 152 CD GLN A 686 -6.994 2.099 8.457 1.00 0.00 C ATOM 153 OE1 GLN A 686 -7.673 1.642 7.543 1.00 0.00 O ATOM 154 NE2 GLN A 686 -5.734 1.723 8.590 1.00 0.00 N ATOM 0 H GLN A 686 -5.320 3.909 7.770 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.645 5.490 8.170 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -5.812 4.074 10.107 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -7.290 4.895 10.568 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.755 2.546 10.406 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -8.594 3.364 9.103 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -5.166 2.101 9.349 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -5.329 1.055 7.934 1.00 0.00 H new ATOM 163 N VAL A 687 -4.708 6.713 9.147 1.00 0.00 N ATOM 164 CA VAL A 687 -3.990 7.940 9.501 1.00 0.00 C ATOM 165 C VAL A 687 -4.254 9.007 8.442 1.00 0.00 C ATOM 166 O VAL A 687 -4.455 10.178 8.767 1.00 0.00 O ATOM 167 CB VAL A 687 -2.478 7.657 9.654 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.683 8.921 10.021 1.00 0.00 C ATOM 169 CG2 VAL A 687 -2.233 6.628 10.777 1.00 0.00 C ATOM 0 H VAL A 687 -4.098 5.906 9.018 1.00 0.00 H new ATOM 0 HA VAL A 687 -4.352 8.309 10.461 1.00 0.00 H new ATOM 0 HB VAL A 687 -2.141 7.281 8.688 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.626 8.671 10.117 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.809 9.670 9.239 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -2.049 9.319 10.967 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -1.163 6.440 10.871 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -2.617 7.019 11.719 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.745 5.697 10.535 1.00 0.00 H new ATOM 179 N PHE A 688 -4.281 8.626 7.162 1.00 0.00 N ATOM 180 CA PHE A 688 -4.605 9.568 6.113 1.00 0.00 C ATOM 181 C PHE A 688 -6.022 10.116 6.254 1.00 0.00 C ATOM 182 O PHE A 688 -6.235 11.301 6.033 1.00 0.00 O ATOM 183 CB PHE A 688 -4.450 8.918 4.749 1.00 0.00 C ATOM 184 CG PHE A 688 -4.708 9.927 3.656 1.00 0.00 C ATOM 185 CD1 PHE A 688 -3.664 10.763 3.236 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.002 10.079 3.119 1.00 0.00 C ATOM 187 CE1 PHE A 688 -3.879 11.679 2.201 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.215 10.996 2.081 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.145 11.769 1.605 1.00 0.00 C ATOM 0 H PHE A 688 -4.083 7.679 6.839 1.00 0.00 H new ATOM 0 HA PHE A 688 -3.908 10.401 6.206 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.445 8.509 4.646 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.145 8.084 4.655 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -2.696 10.700 3.711 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -6.823 9.493 3.505 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.074 12.314 1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.199 11.107 1.649 1.00 0.00 H new ATOM 0 HZ PHE A 688 -5.298 12.439 0.772 1.00 0.00 H new ATOM 199 N TYR A 689 -7.007 9.280 6.574 1.00 0.00 N ATOM 200 CA TYR A 689 -8.380 9.743 6.695 1.00 0.00 C ATOM 201 C TYR A 689 -8.619 10.516 8.003 1.00 0.00 C ATOM 202 O TYR A 689 -9.654 11.173 8.125 1.00 0.00 O ATOM 203 CB TYR A 689 -9.331 8.565 6.456 1.00 0.00 C ATOM 204 CG TYR A 689 -9.392 8.061 5.016 1.00 0.00 C ATOM 205 CD1 TYR A 689 -9.735 8.938 3.967 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.146 6.705 4.722 1.00 0.00 C ATOM 207 CE1 TYR A 689 -9.797 8.481 2.638 1.00 0.00 C ATOM 208 CE2 TYR A 689 -9.214 6.236 3.398 1.00 0.00 C ATOM 209 CZ TYR A 689 -9.535 7.123 2.349 1.00 0.00 C ATOM 210 OH TYR A 689 -9.585 6.667 1.064 1.00 0.00 O ATOM 0 H TYR A 689 -6.877 8.284 6.753 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.593 10.482 5.922 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.030 7.739 7.101 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.334 8.860 6.764 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -9.953 9.973 4.186 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -8.903 6.020 5.521 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -10.044 9.166 1.841 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -9.020 5.195 3.184 1.00 0.00 H new ATOM 0 HH TYR A 689 -9.377 5.709 1.048 1.00 0.00 H new ATOM 220 N GLU A 690 -7.691 10.481 8.967 1.00 0.00 N ATOM 221 CA GLU A 690 -7.720 11.368 10.133 1.00 0.00 C ATOM 222 C GLU A 690 -7.322 12.798 9.721 1.00 0.00 C ATOM 223 O GLU A 690 -7.684 13.769 10.389 1.00 0.00 O ATOM 224 CB GLU A 690 -6.800 10.804 11.236 1.00 0.00 C ATOM 225 CG GLU A 690 -7.062 11.450 12.611 1.00 0.00 C ATOM 226 CD GLU A 690 -6.172 10.890 13.732 1.00 0.00 C ATOM 227 OE1 GLU A 690 -5.995 9.651 13.784 1.00 0.00 O ATOM 228 OE2 GLU A 690 -5.697 11.707 14.556 1.00 0.00 O ATOM 0 H GLU A 690 -6.900 9.837 8.959 1.00 0.00 H new ATOM 0 HA GLU A 690 -8.732 11.417 10.536 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -6.946 9.726 11.311 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -5.759 10.966 10.955 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -6.902 12.526 12.534 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -8.108 11.301 12.880 1.00 0.00 H new ATOM 235 N LEU A 691 -6.628 12.964 8.584 1.00 0.00 N ATOM 236 CA LEU A 691 -6.337 14.285 8.036 1.00 0.00 C ATOM 237 C LEU A 691 -7.658 15.012 7.741 1.00 0.00 C ATOM 238 O LEU A 691 -8.643 14.352 7.391 1.00 0.00 O ATOM 239 CB LEU A 691 -5.497 14.191 6.751 1.00 0.00 C ATOM 240 CG LEU A 691 -4.130 13.489 6.899 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.434 13.452 5.536 1.00 0.00 C ATOM 242 CD2 LEU A 691 -3.211 14.175 7.919 1.00 0.00 C ATOM 0 H LEU A 691 -6.259 12.192 8.029 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.758 14.842 8.772 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.078 13.661 5.996 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.329 15.200 6.373 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.323 12.482 7.268 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.468 12.957 5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.053 12.903 4.826 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.285 14.470 5.176 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.266 13.635 7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -3.023 15.202 7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.690 14.175 8.898 1.00 0.00 H new ATOM 254 N PRO A 692 -7.694 16.356 7.801 1.00 0.00 N ATOM 255 CA PRO A 692 -8.896 17.120 7.518 1.00 0.00 C ATOM 256 C PRO A 692 -9.441 16.763 6.145 1.00 0.00 C ATOM 257 O PRO A 692 -8.662 16.545 5.214 1.00 0.00 O ATOM 258 CB PRO A 692 -8.505 18.605 7.570 1.00 0.00 C ATOM 259 CG PRO A 692 -7.200 18.612 8.361 1.00 0.00 C ATOM 260 CD PRO A 692 -6.578 17.252 8.039 1.00 0.00 C ATOM 0 HA PRO A 692 -9.677 16.898 8.246 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -8.369 19.018 6.570 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -9.273 19.204 8.060 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -6.550 19.432 8.056 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -7.379 18.728 9.430 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.932 17.314 7.163 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.961 16.898 8.865 1.00 0.00 H new ATOM 268 N GLU A 693 -10.766 16.828 6.010 1.00 0.00 N ATOM 269 CA GLU A 693 -11.500 16.511 4.791 1.00 0.00 C ATOM 270 C GLU A 693 -10.787 17.059 3.557 1.00 0.00 C ATOM 271 O GLU A 693 -10.364 16.312 2.678 1.00 0.00 O ATOM 272 CB GLU A 693 -12.925 17.081 4.962 1.00 0.00 C ATOM 273 CG GLU A 693 -13.852 16.925 3.745 1.00 0.00 C ATOM 274 CD GLU A 693 -14.107 15.474 3.342 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.695 14.534 4.054 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.593 15.248 2.217 1.00 0.00 O ATOM 0 H GLU A 693 -11.377 17.113 6.776 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.554 15.434 4.633 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.392 16.593 5.817 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.847 18.141 5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.806 17.404 3.964 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.416 17.456 2.898 1.00 0.00 H new ATOM 283 N ALA A 694 -10.555 18.368 3.525 1.00 0.00 N ATOM 284 CA ALA A 694 -9.987 18.986 2.346 1.00 0.00 C ATOM 285 C ALA A 694 -8.534 18.595 2.092 1.00 0.00 C ATOM 286 O ALA A 694 -8.114 18.579 0.937 1.00 0.00 O ATOM 287 CB ALA A 694 -10.112 20.500 2.502 1.00 0.00 C ATOM 0 H ALA A 694 -10.751 19.009 4.294 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.540 18.629 1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.691 20.992 1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -11.163 20.770 2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.571 20.820 3.393 1.00 0.00 H new ATOM 293 N VAL A 695 -7.780 18.261 3.141 1.00 0.00 N ATOM 294 CA VAL A 695 -6.410 17.811 2.968 1.00 0.00 C ATOM 295 C VAL A 695 -6.441 16.453 2.272 1.00 0.00 C ATOM 296 O VAL A 695 -5.706 16.248 1.305 1.00 0.00 O ATOM 297 CB VAL A 695 -5.650 17.766 4.307 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.224 17.208 4.158 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.570 19.170 4.932 1.00 0.00 C ATOM 0 H VAL A 695 -8.098 18.295 4.110 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.862 18.521 2.348 1.00 0.00 H new ATOM 0 HB VAL A 695 -6.213 17.095 4.956 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.733 17.198 5.131 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.270 16.192 3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.657 17.837 3.472 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -5.030 19.117 5.877 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -5.047 19.842 4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.577 19.547 5.111 1.00 0.00 H new ATOM 309 N GLN A 696 -7.323 15.549 2.719 1.00 0.00 N ATOM 310 CA GLN A 696 -7.445 14.230 2.117 1.00 0.00 C ATOM 311 C GLN A 696 -7.707 14.380 0.622 1.00 0.00 C ATOM 312 O GLN A 696 -7.153 13.666 -0.212 1.00 0.00 O ATOM 313 CB GLN A 696 -8.639 13.461 2.689 1.00 0.00 C ATOM 314 CG GLN A 696 -8.663 13.131 4.180 1.00 0.00 C ATOM 315 CD GLN A 696 -10.081 12.692 4.566 1.00 0.00 C ATOM 316 OE1 GLN A 696 -10.870 12.269 3.713 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.445 12.819 5.823 1.00 0.00 N ATOM 0 H GLN A 696 -7.960 15.715 3.498 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.519 13.694 2.323 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.538 14.035 2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -8.717 12.521 2.143 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -7.949 12.338 4.403 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.365 14.002 4.764 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.781 13.170 6.513 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.391 12.567 6.108 1.00 0.00 H new ATOM 326 N LYS A 697 -8.612 15.302 0.300 1.00 0.00 N ATOM 327 CA LYS A 697 -9.124 15.464 -1.043 1.00 0.00 C ATOM 328 C LYS A 697 -8.044 16.024 -1.957 1.00 0.00 C ATOM 329 O LYS A 697 -7.932 15.530 -3.074 1.00 0.00 O ATOM 330 CB LYS A 697 -10.400 16.329 -1.023 1.00 0.00 C ATOM 331 CG LYS A 697 -11.677 15.480 -0.841 1.00 0.00 C ATOM 332 CD LYS A 697 -11.820 14.842 0.547 1.00 0.00 C ATOM 333 CE LYS A 697 -12.772 13.652 0.552 1.00 0.00 C ATOM 334 NZ LYS A 697 -12.920 13.049 1.899 1.00 0.00 N ATOM 0 H LYS A 697 -9.008 15.958 0.974 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.405 14.492 -1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.331 17.057 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.470 16.892 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.547 16.109 -1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -11.685 14.691 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -10.839 14.519 0.897 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -12.179 15.592 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -13.750 13.971 0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -12.407 12.896 -0.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -13.266 12.073 1.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -11.998 13.045 2.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.599 13.606 2.456 1.00 0.00 H new ATOM 348 N GLU A 698 -7.242 16.995 -1.513 1.00 0.00 N ATOM 349 CA GLU A 698 -6.212 17.553 -2.382 1.00 0.00 C ATOM 350 C GLU A 698 -5.093 16.539 -2.628 1.00 0.00 C ATOM 351 O GLU A 698 -4.704 16.347 -3.771 1.00 0.00 O ATOM 352 CB GLU A 698 -5.685 18.887 -1.832 1.00 0.00 C ATOM 353 CG GLU A 698 -4.503 19.485 -2.624 1.00 0.00 C ATOM 354 CD GLU A 698 -4.682 19.547 -4.151 1.00 0.00 C ATOM 355 OE1 GLU A 698 -5.816 19.462 -4.671 1.00 0.00 O ATOM 356 OE2 GLU A 698 -3.664 19.646 -4.871 1.00 0.00 O ATOM 0 H GLU A 698 -7.286 17.401 -0.578 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.662 17.769 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -6.501 19.609 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -5.376 18.742 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -4.319 20.495 -2.258 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -3.610 18.899 -2.405 1.00 0.00 H new ATOM 363 N LEU A 699 -4.627 15.829 -1.596 1.00 0.00 N ATOM 364 CA LEU A 699 -3.652 14.751 -1.744 1.00 0.00 C ATOM 365 C LEU A 699 -4.159 13.684 -2.721 1.00 0.00 C ATOM 366 O LEU A 699 -3.423 13.277 -3.618 1.00 0.00 O ATOM 367 CB LEU A 699 -3.390 14.162 -0.349 1.00 0.00 C ATOM 368 CG LEU A 699 -2.315 14.823 0.535 1.00 0.00 C ATOM 369 CD1 LEU A 699 -0.906 14.379 0.137 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.353 16.353 0.585 1.00 0.00 C ATOM 0 H LEU A 699 -4.918 15.989 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 699 -2.721 15.135 -2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.331 14.181 0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.117 13.115 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 699 -2.563 14.473 1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.175 14.866 0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -0.821 13.298 0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -0.716 14.657 -0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.556 16.716 1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.214 16.753 -0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.316 16.680 0.976 1.00 0.00 H new ATOM 382 N LEU A 700 -5.415 13.241 -2.593 1.00 0.00 N ATOM 383 CA LEU A 700 -5.978 12.249 -3.509 1.00 0.00 C ATOM 384 C LEU A 700 -6.178 12.831 -4.911 1.00 0.00 C ATOM 385 O LEU A 700 -6.008 12.101 -5.888 1.00 0.00 O ATOM 386 CB LEU A 700 -7.295 11.674 -2.957 1.00 0.00 C ATOM 387 CG LEU A 700 -7.070 10.628 -1.846 1.00 0.00 C ATOM 388 CD1 LEU A 700 -8.359 10.386 -1.049 1.00 0.00 C ATOM 389 CD2 LEU A 700 -6.586 9.281 -2.411 1.00 0.00 C ATOM 0 H LEU A 700 -6.057 13.554 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 700 -5.261 11.432 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -7.906 12.488 -2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -7.857 11.217 -3.772 1.00 0.00 H new ATOM 0 HG LEU A 700 -6.298 11.036 -1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -8.173 9.644 -0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -8.683 11.320 -0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -9.138 10.022 -1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -6.441 8.575 -1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -7.331 8.888 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -5.643 9.425 -2.938 1.00 0.00 H new ATOM 401 N ALA A 701 -6.514 14.116 -5.042 1.00 0.00 N ATOM 402 CA ALA A 701 -6.643 14.770 -6.336 1.00 0.00 C ATOM 403 C ALA A 701 -5.278 14.940 -6.999 1.00 0.00 C ATOM 404 O ALA A 701 -5.200 14.835 -8.222 1.00 0.00 O ATOM 405 CB ALA A 701 -7.341 16.124 -6.183 1.00 0.00 C ATOM 0 H ALA A 701 -6.704 14.729 -4.249 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.254 14.136 -6.979 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -7.430 16.600 -7.160 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -8.335 15.975 -5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.756 16.762 -5.520 1.00 0.00 H new ATOM 411 N GLU A 702 -4.220 15.184 -6.227 1.00 0.00 N ATOM 412 CA GLU A 702 -2.856 15.299 -6.717 1.00 0.00 C ATOM 413 C GLU A 702 -2.392 13.937 -7.217 1.00 0.00 C ATOM 414 O GLU A 702 -1.980 13.785 -8.368 1.00 0.00 O ATOM 415 CB GLU A 702 -1.942 15.860 -5.616 1.00 0.00 C ATOM 416 CG GLU A 702 -0.437 15.810 -5.940 1.00 0.00 C ATOM 417 CD GLU A 702 -0.010 16.454 -7.269 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.820 17.172 -7.901 1.00 0.00 O ATOM 419 OE2 GLU A 702 1.154 16.222 -7.652 1.00 0.00 O ATOM 0 H GLU A 702 -4.295 15.310 -5.218 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.811 15.999 -7.551 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -2.224 16.895 -5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -2.120 15.303 -4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 702 0.105 16.301 -5.131 1.00 0.00 H new ATOM 0 HG3 GLU A 702 -0.122 14.767 -5.947 1.00 0.00 H new ATOM 426 N TRP A 703 -2.530 12.898 -6.396 1.00 0.00 N ATOM 427 CA TRP A 703 -2.176 11.556 -6.816 1.00 0.00 C ATOM 428 C TRP A 703 -3.005 11.127 -8.034 1.00 0.00 C ATOM 429 O TRP A 703 -2.456 10.485 -8.930 1.00 0.00 O ATOM 430 CB TRP A 703 -2.291 10.608 -5.621 1.00 0.00 C ATOM 431 CG TRP A 703 -1.297 10.835 -4.518 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.005 11.225 -4.649 1.00 0.00 C ATOM 433 CD2 TRP A 703 -1.527 10.743 -3.081 1.00 0.00 C ATOM 434 NE1 TRP A 703 0.568 11.378 -3.405 1.00 0.00 N ATOM 435 CE2 TRP A 703 -0.322 11.088 -2.399 1.00 0.00 C ATOM 436 CE3 TRP A 703 -2.651 10.443 -2.291 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -0.235 11.109 -1.000 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -2.598 10.530 -0.891 1.00 0.00 C ATOM 439 CH2 TRP A 703 -1.391 10.846 -0.248 1.00 0.00 C ATOM 0 H TRP A 703 -2.883 12.965 -5.442 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.139 11.524 -7.150 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -3.295 10.695 -5.205 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -2.182 9.584 -5.980 1.00 0.00 H new ATOM 0 HD1 TRP A 703 0.500 11.391 -5.589 1.00 0.00 H new ATOM 0 HE1 TRP A 703 1.533 11.670 -3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -3.571 10.141 -2.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 0.703 11.323 -0.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -3.489 10.353 -0.307 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -1.351 10.887 0.830 1.00 0.00 H new ATOM 450 N LYS A 704 -4.269 11.549 -8.156 1.00 0.00 N ATOM 451 CA LYS A 704 -5.063 11.252 -9.349 1.00 0.00 C ATOM 452 C LYS A 704 -4.660 12.104 -10.557 1.00 0.00 C ATOM 453 O LYS A 704 -4.729 11.583 -11.675 1.00 0.00 O ATOM 454 CB LYS A 704 -6.561 11.389 -9.019 1.00 0.00 C ATOM 455 CG LYS A 704 -7.545 10.966 -10.134 1.00 0.00 C ATOM 456 CD LYS A 704 -7.770 9.451 -10.311 1.00 0.00 C ATOM 457 CE LYS A 704 -6.545 8.608 -10.699 1.00 0.00 C ATOM 458 NZ LYS A 704 -5.899 9.045 -11.955 1.00 0.00 N ATOM 0 H LYS A 704 -4.760 12.094 -7.447 1.00 0.00 H new ATOM 0 HA LYS A 704 -4.860 10.222 -9.642 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.772 10.793 -8.131 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -6.762 12.429 -8.761 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.509 11.434 -9.934 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.184 11.371 -11.080 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -8.172 9.056 -9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -8.536 9.308 -11.074 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -5.815 8.650 -9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -6.849 7.566 -10.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -5.025 8.501 -12.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -6.546 8.884 -12.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -5.671 10.058 -11.894 1.00 0.00 H new ATOM 472 N ARG A 705 -4.272 13.375 -10.402 1.00 0.00 N ATOM 473 CA ARG A 705 -3.884 14.202 -11.554 1.00 0.00 C ATOM 474 C ARG A 705 -2.508 13.823 -12.088 1.00 0.00 C ATOM 475 O ARG A 705 -2.184 14.201 -13.207 1.00 0.00 O ATOM 476 CB ARG A 705 -4.005 15.711 -11.266 1.00 0.00 C ATOM 477 CG ARG A 705 -2.830 16.342 -10.494 1.00 0.00 C ATOM 478 CD ARG A 705 -3.096 17.799 -10.091 1.00 0.00 C ATOM 479 NE ARG A 705 -4.200 17.923 -9.121 1.00 0.00 N ATOM 480 CZ ARG A 705 -4.122 18.440 -7.885 1.00 0.00 C ATOM 481 NH1 ARG A 705 -2.959 18.767 -7.344 1.00 0.00 N ATOM 482 NH2 ARG A 705 -5.240 18.636 -7.202 1.00 0.00 N ATOM 0 H ARG A 705 -4.218 13.851 -9.501 1.00 0.00 H new ATOM 0 HA ARG A 705 -4.601 13.987 -12.347 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -4.115 16.235 -12.215 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -4.921 15.882 -10.700 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -2.632 15.753 -9.599 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -1.932 16.299 -11.110 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -2.189 18.225 -9.662 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -3.332 18.382 -10.981 1.00 0.00 H new ATOM 0 HE ARG A 705 -5.114 17.582 -9.419 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -2.095 18.628 -7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -2.926 19.158 -6.403 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -6.140 18.395 -7.617 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -5.201 19.028 -6.261 1.00 0.00 H new ATOM 496 N THR A 706 -1.726 13.051 -11.336 1.00 0.00 N ATOM 497 CA THR A 706 -0.375 12.643 -11.705 1.00 0.00 C ATOM 498 C THR A 706 -0.327 11.184 -12.186 1.00 0.00 C ATOM 499 O THR A 706 0.735 10.560 -12.132 1.00 0.00 O ATOM 500 CB THR A 706 0.557 12.917 -10.510 1.00 0.00 C ATOM 501 OG1 THR A 706 0.047 12.326 -9.331 1.00 0.00 O ATOM 502 CG2 THR A 706 0.741 14.418 -10.289 1.00 0.00 C ATOM 0 H THR A 706 -2.023 12.684 -10.432 1.00 0.00 H new ATOM 0 HA THR A 706 -0.030 13.228 -12.557 1.00 0.00 H new ATOM 0 HB THR A 706 1.526 12.474 -10.742 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.530 12.968 -8.867 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.404 14.582 -9.439 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.178 14.866 -11.181 1.00 0.00 H new ATOM 0 HG23 THR A 706 -0.227 14.878 -10.089 1.00 0.00 H new ATOM 510 N GLY A 707 -1.461 10.595 -12.583 1.00 0.00 N ATOM 511 CA GLY A 707 -1.531 9.223 -13.076 1.00 0.00 C ATOM 512 C GLY A 707 -2.108 8.348 -11.992 1.00 0.00 C ATOM 513 O GLY A 707 -3.347 8.344 -11.863 1.00 0.00 O ATOM 514 OXT GLY A 707 -1.310 7.757 -11.237 1.00 0.00 O ATOM 0 H GLY A 707 -2.365 11.068 -12.569 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -2.151 9.174 -13.971 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -0.538 8.871 -13.357 1.00 0.00 H new