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= 1.17 K(o=1.4,f=-3.7) USER MOD Set 1.2: A 697 LYS NZ :NH3+ 153:sc= 0.251 (180deg=-0.672) USER MOD Single : A 681 SER OG : rot 180:sc= 0.0342 USER MOD Single : A 686 GLN : amide:sc= 0.369 X(o=0.37,f=-0.078) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ 167:sc= 1.24 (180deg=0.639) USER MOD Single : A 706 THR OG1 : rot -79:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 -0.204 5.266 -0.418 1.00 0.00 N ATOM 65 CA PRO A 680 1.243 5.342 -0.640 1.00 0.00 C ATOM 66 C PRO A 680 2.136 4.783 0.476 1.00 0.00 C ATOM 67 O PRO A 680 1.724 4.647 1.624 1.00 0.00 O ATOM 68 CB PRO A 680 1.539 6.824 -0.872 1.00 0.00 C ATOM 69 CG PRO A 680 0.286 7.313 -1.589 1.00 0.00 C ATOM 70 CD PRO A 680 -0.836 6.445 -1.016 1.00 0.00 C ATOM 0 HA PRO A 680 1.489 4.699 -1.485 1.00 0.00 H new ATOM 0 HB2 PRO A 680 1.701 7.355 0.066 1.00 0.00 H new ATOM 0 HB3 PRO A 680 2.433 6.967 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 680 0.107 8.371 -1.401 1.00 0.00 H new ATOM 0 HG3 PRO A 680 0.372 7.192 -2.669 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.407 6.997 -0.269 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -1.535 6.152 -1.799 1.00 0.00 H new ATOM 78 N SER A 681 3.391 4.495 0.116 1.00 0.00 N ATOM 79 CA SER A 681 4.375 3.764 0.904 1.00 0.00 C ATOM 80 C SER A 681 4.491 4.175 2.377 1.00 0.00 C ATOM 81 O SER A 681 4.681 3.297 3.221 1.00 0.00 O ATOM 82 CB SER A 681 5.729 3.874 0.197 1.00 0.00 C ATOM 83 OG SER A 681 5.588 3.620 -1.197 1.00 0.00 O ATOM 0 H SER A 681 3.764 4.786 -0.788 1.00 0.00 H new ATOM 0 HA SER A 681 4.026 2.733 0.955 1.00 0.00 H new ATOM 0 HB2 SER A 681 6.146 4.869 0.351 1.00 0.00 H new ATOM 0 HB3 SER A 681 6.432 3.164 0.632 1.00 0.00 H new ATOM 0 HG SER A 681 6.462 3.696 -1.633 1.00 0.00 H new ATOM 89 N ASP A 682 4.342 5.453 2.717 1.00 0.00 N ATOM 90 CA ASP A 682 4.323 5.926 4.099 1.00 0.00 C ATOM 91 C ASP A 682 2.935 5.720 4.718 1.00 0.00 C ATOM 92 O ASP A 682 2.797 4.914 5.641 1.00 0.00 O ATOM 93 CB ASP A 682 4.802 7.392 4.168 1.00 0.00 C ATOM 94 CG ASP A 682 3.869 8.369 3.449 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.667 8.166 2.227 1.00 0.00 O ATOM 96 OD2 ASP A 682 3.270 9.217 4.135 1.00 0.00 O ATOM 0 H ASP A 682 4.230 6.199 2.031 1.00 0.00 H new ATOM 0 HA ASP A 682 5.020 5.337 4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 682 4.892 7.689 5.213 1.00 0.00 H new ATOM 0 HB3 ASP A 682 5.798 7.462 3.730 1.00 0.00 H new ATOM 101 N ILE A 683 1.901 6.361 4.169 1.00 0.00 N ATOM 102 CA ILE A 683 0.559 6.457 4.745 1.00 0.00 C ATOM 103 C ILE A 683 -0.178 5.115 4.871 1.00 0.00 C ATOM 104 O ILE A 683 0.182 4.053 4.354 1.00 0.00 O ATOM 105 CB ILE A 683 -0.317 7.541 4.040 1.00 0.00 C ATOM 106 CG1 ILE A 683 0.119 7.864 2.604 1.00 0.00 C ATOM 107 CG2 ILE A 683 -0.368 8.852 4.839 1.00 0.00 C ATOM 108 CD1 ILE A 683 -0.826 8.811 1.859 1.00 0.00 C ATOM 0 H ILE A 683 1.979 6.847 3.275 1.00 0.00 H new ATOM 0 HA ILE A 683 0.725 6.787 5.771 1.00 0.00 H new ATOM 0 HB ILE A 683 -1.308 7.089 3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 683 1.114 8.308 2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 683 0.199 6.933 2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 683 -0.988 9.576 4.311 1.00 0.00 H new ATOM 0 HG22 ILE A 683 -0.793 8.661 5.825 1.00 0.00 H new ATOM 0 HG23 ILE A 683 0.641 9.250 4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -0.446 8.987 0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -1.818 8.362 1.799 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.888 9.758 2.395 1.00 0.00 H new ATOM 120 N ASP A 684 -1.272 5.192 5.609 1.00 0.00 N ATOM 121 CA ASP A 684 -2.149 4.131 6.064 1.00 0.00 C ATOM 122 C ASP A 684 -3.544 4.766 6.083 1.00 0.00 C ATOM 123 O ASP A 684 -3.612 5.985 6.268 1.00 0.00 O ATOM 124 CB ASP A 684 -1.703 3.736 7.473 1.00 0.00 C ATOM 125 CG ASP A 684 -2.730 2.812 8.094 1.00 0.00 C ATOM 126 OD1 ASP A 684 -2.629 1.607 7.790 1.00 0.00 O ATOM 127 OD2 ASP A 684 -3.668 3.337 8.728 1.00 0.00 O ATOM 0 H ASP A 684 -1.601 6.099 5.939 1.00 0.00 H new ATOM 0 HA ASP A 684 -2.135 3.237 5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.732 3.242 7.432 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.581 4.627 8.089 1.00 0.00 H new ATOM 132 N PRO A 685 -4.656 4.046 5.848 1.00 0.00 N ATOM 133 CA PRO A 685 -5.962 4.681 5.758 1.00 0.00 C ATOM 134 C PRO A 685 -6.344 5.412 7.037 1.00 0.00 C ATOM 135 O PRO A 685 -6.998 6.448 6.950 1.00 0.00 O ATOM 136 CB PRO A 685 -6.971 3.570 5.431 1.00 0.00 C ATOM 137 CG PRO A 685 -6.098 2.402 4.974 1.00 0.00 C ATOM 138 CD PRO A 685 -4.827 2.610 5.789 1.00 0.00 C ATOM 0 HA PRO A 685 -5.950 5.446 4.982 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -7.569 3.304 6.303 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -7.666 3.879 4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -6.564 1.439 5.185 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -5.904 2.434 3.902 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.922 2.182 6.787 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -3.971 2.129 5.316 1.00 0.00 H new ATOM 146 N GLN A 686 -5.934 4.908 8.207 1.00 0.00 N ATOM 147 CA GLN A 686 -6.255 5.566 9.457 1.00 0.00 C ATOM 148 C GLN A 686 -5.592 6.939 9.482 1.00 0.00 C ATOM 149 O GLN A 686 -6.263 7.941 9.720 1.00 0.00 O ATOM 150 CB GLN A 686 -5.833 4.685 10.647 1.00 0.00 C ATOM 151 CG GLN A 686 -6.304 5.236 11.999 1.00 0.00 C ATOM 152 CD GLN A 686 -5.252 6.109 12.693 1.00 0.00 C ATOM 153 OE1 GLN A 686 -4.396 5.592 13.402 1.00 0.00 O ATOM 154 NE2 GLN A 686 -5.303 7.415 12.493 1.00 0.00 N ATOM 0 H GLN A 686 -5.385 4.054 8.304 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.332 5.712 9.542 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -6.236 3.682 10.510 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -4.747 4.594 10.657 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.212 5.821 11.850 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -6.565 4.404 12.653 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -6.029 7.812 11.897 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -4.616 8.026 12.935 1.00 0.00 H new ATOM 163 N VAL A 687 -4.290 6.981 9.189 1.00 0.00 N ATOM 164 CA VAL A 687 -3.496 8.205 9.206 1.00 0.00 C ATOM 165 C VAL A 687 -4.016 9.153 8.126 1.00 0.00 C ATOM 166 O VAL A 687 -4.100 10.361 8.333 1.00 0.00 O ATOM 167 CB VAL A 687 -1.995 7.872 9.012 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.121 9.126 9.179 1.00 0.00 C ATOM 169 CG2 VAL A 687 -1.528 6.835 10.053 1.00 0.00 C ATOM 0 H VAL A 687 -3.753 6.153 8.930 1.00 0.00 H new ATOM 0 HA VAL A 687 -3.592 8.701 10.172 1.00 0.00 H new ATOM 0 HB VAL A 687 -1.887 7.475 8.003 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.073 8.861 9.037 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.410 9.872 8.439 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -1.259 9.535 10.180 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -0.472 6.615 9.899 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -1.673 7.236 11.056 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.109 5.920 9.941 1.00 0.00 H new ATOM 179 N PHE A 688 -4.398 8.613 6.966 1.00 0.00 N ATOM 180 CA PHE A 688 -4.852 9.421 5.859 1.00 0.00 C ATOM 181 C PHE A 688 -6.187 10.089 6.161 1.00 0.00 C ATOM 182 O PHE A 688 -6.371 11.245 5.797 1.00 0.00 O ATOM 183 CB PHE A 688 -4.966 8.581 4.589 1.00 0.00 C ATOM 184 CG PHE A 688 -5.282 9.474 3.413 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.259 10.276 2.880 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.601 9.598 2.930 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.547 11.174 1.845 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.874 10.463 1.855 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.841 11.243 1.311 1.00 0.00 C ATOM 0 H PHE A 688 -4.397 7.610 6.780 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.109 10.204 5.704 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -4.033 8.046 4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.747 7.830 4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.254 10.200 3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -7.400 9.030 3.384 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.770 11.815 1.457 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.873 10.527 1.450 1.00 0.00 H new ATOM 0 HZ PHE A 688 -6.044 11.899 0.477 1.00 0.00 H new ATOM 199 N TYR A 689 -7.129 9.392 6.795 1.00 0.00 N ATOM 200 CA TYR A 689 -8.428 9.974 7.099 1.00 0.00 C ATOM 201 C TYR A 689 -8.383 10.839 8.367 1.00 0.00 C ATOM 202 O TYR A 689 -9.307 11.615 8.591 1.00 0.00 O ATOM 203 CB TYR A 689 -9.485 8.866 7.155 1.00 0.00 C ATOM 204 CG TYR A 689 -9.785 8.186 5.822 1.00 0.00 C ATOM 205 CD1 TYR A 689 -10.158 8.951 4.701 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.728 6.782 5.703 1.00 0.00 C ATOM 207 CE1 TYR A 689 -10.430 8.343 3.464 1.00 0.00 C ATOM 208 CE2 TYR A 689 -9.993 6.160 4.469 1.00 0.00 C ATOM 209 CZ TYR A 689 -10.332 6.939 3.341 1.00 0.00 C ATOM 210 OH TYR A 689 -10.588 6.323 2.153 1.00 0.00 O ATOM 0 H TYR A 689 -7.014 8.427 7.106 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.712 10.659 6.300 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.156 8.108 7.866 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.411 9.288 7.546 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -10.236 10.024 4.793 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -9.479 6.180 6.565 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -10.712 8.945 2.613 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -9.937 5.085 4.384 1.00 0.00 H new ATOM 0 HH TYR A 689 -10.470 5.355 2.254 1.00 0.00 H new ATOM 220 N GLU A 690 -7.327 10.735 9.182 1.00 0.00 N ATOM 221 CA GLU A 690 -7.059 11.661 10.289 1.00 0.00 C ATOM 222 C GLU A 690 -6.700 13.050 9.730 1.00 0.00 C ATOM 223 O GLU A 690 -6.911 14.071 10.386 1.00 0.00 O ATOM 224 CB GLU A 690 -5.927 11.069 11.152 1.00 0.00 C ATOM 225 CG GLU A 690 -5.733 11.749 12.516 1.00 0.00 C ATOM 226 CD GLU A 690 -4.564 11.141 13.316 1.00 0.00 C ATOM 227 OE1 GLU A 690 -4.495 9.890 13.413 1.00 0.00 O ATOM 228 OE2 GLU A 690 -3.747 11.934 13.837 1.00 0.00 O ATOM 0 H GLU A 690 -6.627 9.998 9.091 1.00 0.00 H new ATOM 0 HA GLU A 690 -7.942 11.788 10.916 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -6.129 10.010 11.315 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -4.993 11.133 10.594 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -5.552 12.813 12.366 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -6.651 11.661 13.097 1.00 0.00 H new ATOM 235 N LEU A 691 -6.195 13.104 8.488 1.00 0.00 N ATOM 236 CA LEU A 691 -5.937 14.358 7.794 1.00 0.00 C ATOM 237 C LEU A 691 -7.261 15.108 7.578 1.00 0.00 C ATOM 238 O LEU A 691 -8.295 14.475 7.344 1.00 0.00 O ATOM 239 CB LEU A 691 -5.252 14.128 6.434 1.00 0.00 C ATOM 240 CG LEU A 691 -3.937 13.323 6.470 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.313 13.271 5.070 1.00 0.00 C ATOM 242 CD2 LEU A 691 -2.896 13.875 7.457 1.00 0.00 C ATOM 0 H LEU A 691 -5.957 12.275 7.943 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.264 14.950 8.414 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -5.953 13.612 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.049 15.099 5.982 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.209 12.326 6.816 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.385 12.700 5.106 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.007 12.791 4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.103 14.284 4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.000 13.256 7.425 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -2.640 14.898 7.182 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.309 13.863 8.466 1.00 0.00 H new ATOM 254 N PRO A 692 -7.247 16.458 7.570 1.00 0.00 N ATOM 255 CA PRO A 692 -8.446 17.257 7.352 1.00 0.00 C ATOM 256 C PRO A 692 -9.120 16.870 6.041 1.00 0.00 C ATOM 257 O PRO A 692 -8.436 16.576 5.060 1.00 0.00 O ATOM 258 CB PRO A 692 -7.990 18.722 7.309 1.00 0.00 C ATOM 259 CG PRO A 692 -6.629 18.703 7.998 1.00 0.00 C ATOM 260 CD PRO A 692 -6.086 17.319 7.658 1.00 0.00 C ATOM 0 HA PRO A 692 -9.175 17.093 8.146 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -7.914 19.087 6.285 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -8.692 19.374 7.829 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -5.978 19.494 7.625 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -6.721 18.846 9.075 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.536 17.334 6.717 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.395 16.969 8.425 1.00 0.00 H new ATOM 268 N GLU A 693 -10.449 16.971 5.997 1.00 0.00 N ATOM 269 CA GLU A 693 -11.260 16.552 4.857 1.00 0.00 C ATOM 270 C GLU A 693 -10.696 17.076 3.540 1.00 0.00 C ATOM 271 O GLU A 693 -10.438 16.310 2.610 1.00 0.00 O ATOM 272 CB GLU A 693 -12.711 17.009 5.115 1.00 0.00 C ATOM 273 CG GLU A 693 -13.723 16.714 3.993 1.00 0.00 C ATOM 274 CD GLU A 693 -13.918 15.225 3.694 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.204 14.380 4.271 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.650 14.894 2.737 1.00 0.00 O ATOM 0 H GLU A 693 -11.000 17.353 6.766 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.242 15.467 4.758 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.064 16.532 6.029 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.705 18.084 5.298 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.686 17.147 4.265 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.394 17.215 3.083 1.00 0.00 H new ATOM 283 N ALA A 694 -10.405 18.375 3.487 1.00 0.00 N ATOM 284 CA ALA A 694 -9.913 18.986 2.270 1.00 0.00 C ATOM 285 C ALA A 694 -8.518 18.512 1.873 1.00 0.00 C ATOM 286 O ALA A 694 -8.223 18.488 0.682 1.00 0.00 O ATOM 287 CB ALA A 694 -9.967 20.505 2.395 1.00 0.00 C ATOM 0 H ALA A 694 -10.504 19.016 4.274 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.570 18.665 1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.596 20.959 1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.997 20.820 2.565 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.347 20.823 3.233 1.00 0.00 H new ATOM 293 N VAL A 695 -7.687 18.091 2.826 1.00 0.00 N ATOM 294 CA VAL A 695 -6.401 17.501 2.506 1.00 0.00 C ATOM 295 C VAL A 695 -6.615 16.112 1.910 1.00 0.00 C ATOM 296 O VAL A 695 -5.895 15.744 0.989 1.00 0.00 O ATOM 297 CB VAL A 695 -5.479 17.446 3.744 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.147 16.739 3.450 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.185 18.868 4.254 1.00 0.00 C ATOM 0 H VAL A 695 -7.887 18.150 3.824 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.900 18.129 1.770 1.00 0.00 H new ATOM 0 HB VAL A 695 -6.009 16.872 4.504 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.535 16.727 4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.341 15.716 3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.618 17.273 2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.534 18.814 5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.692 19.442 3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.120 19.357 4.528 1.00 0.00 H new ATOM 309 N GLN A 696 -7.601 15.348 2.388 1.00 0.00 N ATOM 310 CA GLN A 696 -7.832 14.006 1.876 1.00 0.00 C ATOM 311 C GLN A 696 -8.255 14.112 0.414 1.00 0.00 C ATOM 312 O GLN A 696 -7.808 13.365 -0.454 1.00 0.00 O ATOM 313 CB GLN A 696 -8.976 13.318 2.622 1.00 0.00 C ATOM 314 CG GLN A 696 -8.813 13.099 4.128 1.00 0.00 C ATOM 315 CD GLN A 696 -10.173 12.733 4.722 1.00 0.00 C ATOM 316 OE1 GLN A 696 -11.042 12.218 4.015 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.406 13.029 5.985 1.00 0.00 N ATOM 0 H GLN A 696 -8.245 15.638 3.124 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.914 13.432 2.002 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.880 13.906 2.464 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -9.143 12.346 2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -8.092 12.304 4.318 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.425 14.001 4.601 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.673 13.455 6.553 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.319 12.832 6.395 1.00 0.00 H new ATOM 326 N LYS A 697 -9.163 15.056 0.168 1.00 0.00 N ATOM 327 CA LYS A 697 -9.684 15.346 -1.147 1.00 0.00 C ATOM 328 C LYS A 697 -8.539 15.814 -2.050 1.00 0.00 C ATOM 329 O LYS A 697 -8.382 15.264 -3.135 1.00 0.00 O ATOM 330 CB LYS A 697 -10.784 16.407 -1.005 1.00 0.00 C ATOM 331 CG LYS A 697 -12.209 15.826 -0.928 1.00 0.00 C ATOM 332 CD LYS A 697 -12.631 15.172 0.398 1.00 0.00 C ATOM 333 CE LYS A 697 -12.146 13.734 0.665 1.00 0.00 C ATOM 334 NZ LYS A 697 -12.714 13.177 1.920 1.00 0.00 N ATOM 0 H LYS A 697 -9.558 15.647 0.899 1.00 0.00 H new ATOM 0 HA LYS A 697 -10.120 14.460 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.594 16.995 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.727 17.091 -1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.913 16.628 -1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -12.314 15.084 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -12.277 15.804 1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -13.720 15.174 0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -12.425 13.096 -0.173 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -11.058 13.724 0.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -12.762 12.141 1.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.108 13.442 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.670 13.558 2.068 1.00 0.00 H new ATOM 348 N GLU A 698 -7.748 16.790 -1.598 1.00 0.00 N ATOM 349 CA GLU A 698 -6.672 17.368 -2.390 1.00 0.00 C ATOM 350 C GLU A 698 -5.575 16.341 -2.676 1.00 0.00 C ATOM 351 O GLU A 698 -5.072 16.303 -3.786 1.00 0.00 O ATOM 352 CB GLU A 698 -6.124 18.616 -1.677 1.00 0.00 C ATOM 353 CG GLU A 698 -4.909 19.291 -2.341 1.00 0.00 C ATOM 354 CD GLU A 698 -5.151 19.883 -3.738 1.00 0.00 C ATOM 355 OE1 GLU A 698 -6.022 19.398 -4.495 1.00 0.00 O ATOM 356 OE2 GLU A 698 -4.394 20.802 -4.120 1.00 0.00 O ATOM 0 H GLU A 698 -7.840 17.200 -0.668 1.00 0.00 H new ATOM 0 HA GLU A 698 -7.067 17.672 -3.359 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -6.927 19.350 -1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -5.850 18.338 -0.659 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -4.557 20.088 -1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -4.105 18.559 -2.412 1.00 0.00 H new ATOM 363 N LEU A 699 -5.223 15.462 -1.736 1.00 0.00 N ATOM 364 CA LEU A 699 -4.219 14.419 -1.970 1.00 0.00 C ATOM 365 C LEU A 699 -4.717 13.441 -3.028 1.00 0.00 C ATOM 366 O LEU A 699 -3.956 13.083 -3.923 1.00 0.00 O ATOM 367 CB LEU A 699 -3.899 13.698 -0.649 1.00 0.00 C ATOM 368 CG LEU A 699 -2.827 14.318 0.277 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.491 13.586 0.143 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.590 15.826 0.106 1.00 0.00 C ATOM 0 H LEU A 699 -5.622 15.451 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 699 -3.301 14.875 -2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.825 13.618 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.584 12.683 -0.891 1.00 0.00 H new ATOM 0 HG LEU A 699 -3.246 14.190 1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.757 14.044 0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.621 12.538 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -1.141 13.653 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.820 16.155 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.266 16.030 -0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.516 16.365 0.308 1.00 0.00 H new ATOM 382 N LEU A 700 -5.994 13.044 -2.975 1.00 0.00 N ATOM 383 CA LEU A 700 -6.572 12.182 -4.002 1.00 0.00 C ATOM 384 C LEU A 700 -6.587 12.888 -5.360 1.00 0.00 C ATOM 385 O LEU A 700 -6.356 12.234 -6.379 1.00 0.00 O ATOM 386 CB LEU A 700 -7.982 11.715 -3.594 1.00 0.00 C ATOM 387 CG LEU A 700 -7.992 10.649 -2.476 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.400 10.513 -1.883 1.00 0.00 C ATOM 389 CD2 LEU A 700 -7.549 9.268 -2.983 1.00 0.00 C ATOM 0 H LEU A 700 -6.642 13.307 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 700 -5.945 11.296 -4.098 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.558 12.579 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.488 11.312 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 700 -7.285 10.987 -1.719 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -9.392 9.758 -1.096 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.713 11.470 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -10.097 10.214 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -7.573 8.554 -2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.224 8.936 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.535 9.333 -3.378 1.00 0.00 H new ATOM 401 N ALA A 701 -6.831 14.201 -5.392 1.00 0.00 N ATOM 402 CA ALA A 701 -6.807 14.990 -6.614 1.00 0.00 C ATOM 403 C ALA A 701 -5.378 15.162 -7.131 1.00 0.00 C ATOM 404 O ALA A 701 -5.176 15.132 -8.341 1.00 0.00 O ATOM 405 CB ALA A 701 -7.449 16.361 -6.368 1.00 0.00 C ATOM 0 H ALA A 701 -7.052 14.746 -4.559 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.380 14.458 -7.374 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -7.426 16.944 -7.289 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -8.483 16.227 -6.049 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.895 16.888 -5.591 1.00 0.00 H new ATOM 411 N GLU A 702 -4.403 15.334 -6.238 1.00 0.00 N ATOM 412 CA GLU A 702 -2.998 15.510 -6.561 1.00 0.00 C ATOM 413 C GLU A 702 -2.479 14.228 -7.182 1.00 0.00 C ATOM 414 O GLU A 702 -1.938 14.238 -8.285 1.00 0.00 O ATOM 415 CB GLU A 702 -2.185 15.907 -5.315 1.00 0.00 C ATOM 416 CG GLU A 702 -0.710 16.203 -5.635 1.00 0.00 C ATOM 417 CD GLU A 702 -0.566 17.437 -6.529 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.723 17.317 -7.763 1.00 0.00 O ATOM 419 OE2 GLU A 702 -0.427 18.554 -5.983 1.00 0.00 O ATOM 0 H GLU A 702 -4.583 15.354 -5.234 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.886 16.325 -7.276 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -2.637 16.787 -4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -2.238 15.103 -4.581 1.00 0.00 H new ATOM 0 HG2 GLU A 702 -0.160 16.359 -4.707 1.00 0.00 H new ATOM 0 HG3 GLU A 702 -0.264 15.340 -6.130 1.00 0.00 H new ATOM 426 N TRP A 703 -2.712 13.090 -6.530 1.00 0.00 N ATOM 427 CA TRP A 703 -2.364 11.803 -7.099 1.00 0.00 C ATOM 428 C TRP A 703 -3.071 11.642 -8.445 1.00 0.00 C ATOM 429 O TRP A 703 -2.403 11.404 -9.442 1.00 0.00 O ATOM 430 CB TRP A 703 -2.656 10.711 -6.062 1.00 0.00 C ATOM 431 CG TRP A 703 -1.869 10.830 -4.794 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.612 11.310 -4.652 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.313 10.501 -3.451 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.255 11.292 -3.322 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.265 10.786 -2.531 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.525 10.017 -2.925 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.402 10.551 -1.154 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.698 9.846 -1.547 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.636 10.088 -0.666 1.00 0.00 C ATOM 0 H TRP A 703 -3.141 13.040 -5.606 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.301 11.719 -7.323 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -3.718 10.734 -5.819 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -2.453 9.739 -6.511 1.00 0.00 H new ATOM 0 HD1 TRP A 703 0.016 11.655 -5.460 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.645 11.613 -2.966 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.335 9.773 -3.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.574 10.723 -0.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.655 9.526 -1.161 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.766 9.918 0.393 1.00 0.00 H new ATOM 450 N LYS A 704 -4.380 11.910 -8.548 1.00 0.00 N ATOM 451 CA LYS A 704 -5.066 11.773 -9.833 1.00 0.00 C ATOM 452 C LYS A 704 -4.650 12.824 -10.878 1.00 0.00 C ATOM 453 O LYS A 704 -4.988 12.624 -12.049 1.00 0.00 O ATOM 454 CB LYS A 704 -6.590 11.701 -9.626 1.00 0.00 C ATOM 455 CG LYS A 704 -7.381 11.064 -10.789 1.00 0.00 C ATOM 456 CD LYS A 704 -7.012 9.591 -11.075 1.00 0.00 C ATOM 457 CE LYS A 704 -6.461 9.329 -12.486 1.00 0.00 C ATOM 458 NZ LYS A 704 -5.143 9.949 -12.706 1.00 0.00 N ATOM 0 H LYS A 704 -4.971 12.216 -7.775 1.00 0.00 H new ATOM 0 HA LYS A 704 -4.741 10.827 -10.266 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.791 11.134 -8.717 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -6.967 12.711 -9.461 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.446 11.123 -10.564 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.213 11.651 -11.692 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -6.270 9.268 -10.344 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -7.897 8.973 -10.925 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -6.384 8.254 -12.647 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -7.166 9.712 -13.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -4.720 9.567 -13.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -5.255 10.979 -12.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -4.522 9.740 -11.899 1.00 0.00 H new ATOM 472 N ARG A 705 -3.909 13.889 -10.542 1.00 0.00 N ATOM 473 CA ARG A 705 -3.369 14.841 -11.528 1.00 0.00 C ATOM 474 C ARG A 705 -1.868 14.646 -11.744 1.00 0.00 C ATOM 475 O ARG A 705 -1.280 15.423 -12.494 1.00 0.00 O ATOM 476 CB ARG A 705 -3.778 16.295 -11.199 1.00 0.00 C ATOM 477 CG ARG A 705 -2.998 16.979 -10.064 1.00 0.00 C ATOM 478 CD ARG A 705 -3.826 18.072 -9.362 1.00 0.00 C ATOM 479 NE ARG A 705 -3.116 18.640 -8.200 1.00 0.00 N ATOM 480 CZ ARG A 705 -3.663 19.227 -7.122 1.00 0.00 C ATOM 481 NH1 ARG A 705 -4.982 19.343 -7.008 1.00 0.00 N ATOM 482 NH2 ARG A 705 -2.898 19.699 -6.152 1.00 0.00 N ATOM 0 H ARG A 705 -3.666 14.117 -9.578 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.826 14.624 -12.493 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -3.666 16.895 -12.102 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -4.837 16.303 -10.940 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -2.694 16.230 -9.332 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -2.086 17.420 -10.467 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -4.054 18.867 -10.072 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -4.778 17.653 -9.036 1.00 0.00 H new ATOM 0 HE ARG A 705 -2.098 18.581 -8.217 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -5.591 18.984 -7.744 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -5.385 19.791 -6.185 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -1.883 19.619 -6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -3.323 20.143 -5.338 1.00 0.00 H new ATOM 496 N THR A 706 -1.265 13.613 -11.151 1.00 0.00 N ATOM 497 CA THR A 706 0.147 13.276 -11.331 1.00 0.00 C ATOM 498 C THR A 706 0.335 11.815 -11.787 1.00 0.00 C ATOM 499 O THR A 706 1.378 11.493 -12.360 1.00 0.00 O ATOM 500 CB THR A 706 0.924 13.626 -10.047 1.00 0.00 C ATOM 501 OG1 THR A 706 0.344 13.061 -8.893 1.00 0.00 O ATOM 502 CG2 THR A 706 0.990 15.144 -9.829 1.00 0.00 C ATOM 0 H THR A 706 -1.754 12.977 -10.521 1.00 0.00 H new ATOM 0 HA THR A 706 0.563 13.876 -12.140 1.00 0.00 H new ATOM 0 HB THR A 706 1.922 13.213 -10.193 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.429 13.598 -8.619 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.545 15.357 -8.915 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.493 15.612 -10.676 1.00 0.00 H new ATOM 0 HG23 THR A 706 -0.020 15.543 -9.741 1.00 0.00 H new ATOM 510 N GLY A 707 -0.682 10.964 -11.628 1.00 0.00 N ATOM 511 CA GLY A 707 -0.759 9.625 -12.177 1.00 0.00 C ATOM 512 C GLY A 707 -2.222 9.317 -12.375 1.00 0.00 C ATOM 513 O GLY A 707 -2.952 9.158 -11.374 1.00 0.00 O ATOM 514 OXT GLY A 707 -2.696 9.355 -13.531 1.00 0.00 O ATOM 0 H GLY A 707 -1.510 11.211 -11.085 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -0.220 9.564 -13.122 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -0.300 8.903 -11.501 1.00 0.00 H new