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= 0.423 K(o=1.1,f=-5.2) USER MOD Set 1.2: A 697 LYS NZ :NH3+ 169:sc= 0.637 (180deg=-1.1!) USER MOD Single : A 681 SER OG : rot 180:sc= -0.0257 USER MOD Single : A 686 GLN : amide:sc= 0.419 K(o=0.42,f=-0.55) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ -162:sc= 0.512! (180deg=-1.07!) USER MOD Single : A 706 THR OG1 : rot -160:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 0.445 6.438 -1.757 1.00 0.00 N ATOM 65 CA PRO A 680 1.860 6.244 -1.448 1.00 0.00 C ATOM 66 C PRO A 680 2.082 5.136 -0.394 1.00 0.00 C ATOM 67 O PRO A 680 1.281 4.212 -0.252 1.00 0.00 O ATOM 68 CB PRO A 680 2.317 7.608 -0.924 1.00 0.00 C ATOM 69 CG PRO A 680 1.415 8.607 -1.622 1.00 0.00 C ATOM 70 CD PRO A 680 0.097 7.846 -1.625 1.00 0.00 C ATOM 0 HA PRO A 680 2.425 5.915 -2.320 1.00 0.00 H new ATOM 0 HB2 PRO A 680 2.215 7.671 0.159 1.00 0.00 H new ATOM 0 HB3 PRO A 680 3.366 7.791 -1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 680 1.346 9.551 -1.081 1.00 0.00 H new ATOM 0 HG3 PRO A 680 1.759 8.842 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -0.459 8.026 -0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -0.538 8.170 -2.450 1.00 0.00 H new ATOM 78 N SER A 681 3.176 5.204 0.377 1.00 0.00 N ATOM 79 CA SER A 681 3.447 4.267 1.475 1.00 0.00 C ATOM 80 C SER A 681 4.171 4.927 2.662 1.00 0.00 C ATOM 81 O SER A 681 4.611 4.236 3.579 1.00 0.00 O ATOM 82 CB SER A 681 4.228 3.054 0.952 1.00 0.00 C ATOM 83 OG SER A 681 3.616 2.505 -0.206 1.00 0.00 O ATOM 0 H SER A 681 3.900 5.913 0.256 1.00 0.00 H new ATOM 0 HA SER A 681 2.484 3.932 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 681 5.251 3.350 0.719 1.00 0.00 H new ATOM 0 HB3 SER A 681 4.286 2.293 1.730 1.00 0.00 H new ATOM 0 HG SER A 681 4.136 1.735 -0.517 1.00 0.00 H new ATOM 89 N ASP A 682 4.306 6.255 2.664 1.00 0.00 N ATOM 90 CA ASP A 682 4.775 7.069 3.797 1.00 0.00 C ATOM 91 C ASP A 682 3.680 7.261 4.858 1.00 0.00 C ATOM 92 O ASP A 682 3.918 7.890 5.887 1.00 0.00 O ATOM 93 CB ASP A 682 5.264 8.437 3.289 1.00 0.00 C ATOM 94 CG ASP A 682 4.213 9.162 2.442 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.979 8.660 1.318 1.00 0.00 O ATOM 96 OD2 ASP A 682 3.656 10.185 2.886 1.00 0.00 O ATOM 0 H ASP A 682 4.083 6.820 1.844 1.00 0.00 H new ATOM 0 HA ASP A 682 5.600 6.536 4.270 1.00 0.00 H new ATOM 0 HB2 ASP A 682 5.533 9.062 4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 682 6.169 8.298 2.698 1.00 0.00 H new ATOM 101 N ILE A 683 2.486 6.708 4.636 1.00 0.00 N ATOM 102 CA ILE A 683 1.278 6.880 5.415 1.00 0.00 C ATOM 103 C ILE A 683 0.506 5.560 5.410 1.00 0.00 C ATOM 104 O ILE A 683 0.722 4.696 4.557 1.00 0.00 O ATOM 105 CB ILE A 683 0.412 8.002 4.795 1.00 0.00 C ATOM 106 CG1 ILE A 683 0.291 7.873 3.260 1.00 0.00 C ATOM 107 CG2 ILE A 683 0.895 9.391 5.238 1.00 0.00 C ATOM 108 CD1 ILE A 683 -0.570 8.939 2.589 1.00 0.00 C ATOM 0 H ILE A 683 2.337 6.082 3.844 1.00 0.00 H new ATOM 0 HA ILE A 683 1.528 7.159 6.439 1.00 0.00 H new ATOM 0 HB ILE A 683 -0.600 7.880 5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 683 1.291 7.910 2.827 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -0.122 6.892 3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 683 0.265 10.157 4.785 1.00 0.00 H new ATOM 0 HG22 ILE A 683 0.835 9.468 6.324 1.00 0.00 H new ATOM 0 HG23 ILE A 683 1.928 9.536 4.920 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -0.594 8.764 1.513 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -1.584 8.891 2.987 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.149 9.925 2.787 1.00 0.00 H new ATOM 120 N ASP A 684 -0.430 5.442 6.349 1.00 0.00 N ATOM 121 CA ASP A 684 -1.424 4.379 6.419 1.00 0.00 C ATOM 122 C ASP A 684 -2.757 4.967 5.914 1.00 0.00 C ATOM 123 O ASP A 684 -2.959 6.180 6.040 1.00 0.00 O ATOM 124 CB ASP A 684 -1.496 3.887 7.874 1.00 0.00 C ATOM 125 CG ASP A 684 -2.798 3.152 8.170 1.00 0.00 C ATOM 126 OD1 ASP A 684 -3.805 3.868 8.351 1.00 0.00 O ATOM 127 OD2 ASP A 684 -2.805 1.905 8.139 1.00 0.00 O ATOM 0 H ASP A 684 -0.518 6.113 7.112 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.175 3.519 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.654 3.225 8.074 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.400 4.738 8.549 1.00 0.00 H new ATOM 132 N PRO A 685 -3.666 4.178 5.309 1.00 0.00 N ATOM 133 CA PRO A 685 -4.873 4.694 4.689 1.00 0.00 C ATOM 134 C PRO A 685 -5.855 5.296 5.685 1.00 0.00 C ATOM 135 O PRO A 685 -6.492 6.295 5.355 1.00 0.00 O ATOM 136 CB PRO A 685 -5.526 3.508 3.962 1.00 0.00 C ATOM 137 CG PRO A 685 -4.422 2.457 3.890 1.00 0.00 C ATOM 138 CD PRO A 685 -3.664 2.735 5.182 1.00 0.00 C ATOM 0 HA PRO A 685 -4.608 5.507 4.013 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -6.394 3.137 4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -5.871 3.792 2.968 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -4.821 1.443 3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -3.793 2.581 3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.150 2.262 6.035 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -2.648 2.343 5.137 1.00 0.00 H new ATOM 146 N GLN A 686 -5.994 4.708 6.877 1.00 0.00 N ATOM 147 CA GLN A 686 -6.854 5.273 7.897 1.00 0.00 C ATOM 148 C GLN A 686 -6.246 6.580 8.388 1.00 0.00 C ATOM 149 O GLN A 686 -6.936 7.597 8.412 1.00 0.00 O ATOM 150 CB GLN A 686 -7.065 4.294 9.066 1.00 0.00 C ATOM 151 CG GLN A 686 -8.173 3.267 8.795 1.00 0.00 C ATOM 152 CD GLN A 686 -9.516 3.920 8.462 1.00 0.00 C ATOM 153 OE1 GLN A 686 -10.147 3.584 7.463 1.00 0.00 O ATOM 154 NE2 GLN A 686 -9.988 4.869 9.252 1.00 0.00 N ATOM 0 H GLN A 686 -5.521 3.846 7.149 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.835 5.465 7.464 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -6.131 3.769 9.266 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -7.312 4.858 9.965 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.872 2.624 7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -8.292 2.628 9.670 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -9.465 5.149 10.082 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -10.875 5.321 9.032 1.00 0.00 H new ATOM 163 N VAL A 687 -4.940 6.576 8.676 1.00 0.00 N ATOM 164 CA VAL A 687 -4.225 7.765 9.137 1.00 0.00 C ATOM 165 C VAL A 687 -4.406 8.886 8.112 1.00 0.00 C ATOM 166 O VAL A 687 -4.627 10.036 8.488 1.00 0.00 O ATOM 167 CB VAL A 687 -2.737 7.420 9.388 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.892 8.647 9.758 1.00 0.00 C ATOM 169 CG2 VAL A 687 -2.606 6.400 10.534 1.00 0.00 C ATOM 0 H VAL A 687 -4.351 5.747 8.595 1.00 0.00 H new ATOM 0 HA VAL A 687 -4.633 8.114 10.086 1.00 0.00 H new ATOM 0 HB VAL A 687 -2.365 7.010 8.449 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.859 8.341 9.922 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.931 9.374 8.947 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -2.285 9.098 10.669 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -1.553 6.169 10.697 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -3.030 6.821 11.446 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -3.141 5.487 10.272 1.00 0.00 H new ATOM 179 N PHE A 688 -4.351 8.561 6.821 1.00 0.00 N ATOM 180 CA PHE A 688 -4.652 9.514 5.779 1.00 0.00 C ATOM 181 C PHE A 688 -6.101 9.998 5.794 1.00 0.00 C ATOM 182 O PHE A 688 -6.327 11.199 5.705 1.00 0.00 O ATOM 183 CB PHE A 688 -4.363 8.908 4.414 1.00 0.00 C ATOM 184 CG PHE A 688 -4.814 9.872 3.348 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.155 11.104 3.260 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.001 9.655 2.621 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.651 12.093 2.408 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.455 10.620 1.711 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.762 11.836 1.590 1.00 0.00 C ATOM 0 H PHE A 688 -4.097 7.634 6.480 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.013 10.376 5.972 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.298 8.703 4.310 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -4.883 7.956 4.306 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.268 11.289 3.848 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -6.562 8.744 2.765 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -4.176 13.063 2.378 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.331 10.430 1.108 1.00 0.00 H new ATOM 0 HZ PHE A 688 -6.084 12.572 0.868 1.00 0.00 H new ATOM 199 N TYR A 689 -7.091 9.108 5.793 1.00 0.00 N ATOM 200 CA TYR A 689 -8.472 9.532 5.613 1.00 0.00 C ATOM 201 C TYR A 689 -8.984 10.317 6.828 1.00 0.00 C ATOM 202 O TYR A 689 -9.856 11.171 6.665 1.00 0.00 O ATOM 203 CB TYR A 689 -9.354 8.319 5.313 1.00 0.00 C ATOM 204 CG TYR A 689 -9.276 7.750 3.907 1.00 0.00 C ATOM 205 CD1 TYR A 689 -9.532 8.568 2.791 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.017 6.379 3.719 1.00 0.00 C ATOM 207 CE1 TYR A 689 -9.509 8.031 1.492 1.00 0.00 C ATOM 208 CE2 TYR A 689 -8.982 5.833 2.425 1.00 0.00 C ATOM 209 CZ TYR A 689 -9.230 6.661 1.307 1.00 0.00 C ATOM 210 OH TYR A 689 -9.220 6.137 0.052 1.00 0.00 O ATOM 0 H TYR A 689 -6.963 8.103 5.913 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.517 10.210 4.761 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.094 7.527 6.015 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.390 8.594 5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -9.748 9.617 2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -8.844 5.743 4.575 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -9.704 8.665 0.640 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -8.766 4.784 2.285 1.00 0.00 H new ATOM 0 HH TYR A 689 -9.010 5.181 0.098 1.00 0.00 H new ATOM 220 N GLU A 690 -8.414 10.074 8.009 1.00 0.00 N ATOM 221 CA GLU A 690 -8.638 10.829 9.236 1.00 0.00 C ATOM 222 C GLU A 690 -8.006 12.232 9.187 1.00 0.00 C ATOM 223 O GLU A 690 -8.274 13.055 10.066 1.00 0.00 O ATOM 224 CB GLU A 690 -8.154 9.972 10.427 1.00 0.00 C ATOM 225 CG GLU A 690 -9.094 8.762 10.657 1.00 0.00 C ATOM 226 CD GLU A 690 -8.531 7.635 11.546 1.00 0.00 C ATOM 227 OE1 GLU A 690 -7.861 7.939 12.558 1.00 0.00 O ATOM 228 OE2 GLU A 690 -8.844 6.459 11.234 1.00 0.00 O ATOM 0 H GLU A 690 -7.753 9.308 8.139 1.00 0.00 H new ATOM 0 HA GLU A 690 -9.703 11.025 9.360 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -7.140 9.619 10.238 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -8.115 10.584 11.328 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -10.019 9.125 11.105 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -9.354 8.338 9.687 1.00 0.00 H new ATOM 235 N LEU A 691 -7.212 12.562 8.158 1.00 0.00 N ATOM 236 CA LEU A 691 -6.759 13.933 7.934 1.00 0.00 C ATOM 237 C LEU A 691 -7.965 14.828 7.606 1.00 0.00 C ATOM 238 O LEU A 691 -8.954 14.345 7.051 1.00 0.00 O ATOM 239 CB LEU A 691 -5.725 13.997 6.796 1.00 0.00 C ATOM 240 CG LEU A 691 -4.373 13.323 7.108 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.407 13.565 5.942 1.00 0.00 C ATOM 242 CD2 LEU A 691 -3.716 13.840 8.399 1.00 0.00 C ATOM 0 H LEU A 691 -6.872 11.892 7.468 1.00 0.00 H new ATOM 0 HA LEU A 691 -6.278 14.291 8.844 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.152 13.528 5.910 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.544 15.043 6.547 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.579 12.262 7.249 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.450 13.090 6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -3.825 13.140 5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.259 14.637 5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.769 13.324 8.558 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -3.535 14.911 8.311 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -4.378 13.652 9.244 1.00 0.00 H new ATOM 254 N PRO A 692 -7.885 16.147 7.885 1.00 0.00 N ATOM 255 CA PRO A 692 -8.972 17.082 7.649 1.00 0.00 C ATOM 256 C PRO A 692 -9.434 16.982 6.206 1.00 0.00 C ATOM 257 O PRO A 692 -8.602 16.891 5.303 1.00 0.00 O ATOM 258 CB PRO A 692 -8.419 18.484 7.939 1.00 0.00 C ATOM 259 CG PRO A 692 -7.173 18.230 8.779 1.00 0.00 C ATOM 260 CD PRO A 692 -6.696 16.867 8.286 1.00 0.00 C ATOM 0 HA PRO A 692 -9.829 16.864 8.287 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -8.177 19.015 7.018 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -9.144 19.094 8.477 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -6.418 19.001 8.625 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -7.401 18.216 9.845 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -6.005 16.975 7.450 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -6.163 16.333 9.073 1.00 0.00 H new ATOM 268 N GLU A 693 -10.740 17.101 5.995 1.00 0.00 N ATOM 269 CA GLU A 693 -11.374 16.867 4.706 1.00 0.00 C ATOM 270 C GLU A 693 -10.671 17.592 3.561 1.00 0.00 C ATOM 271 O GLU A 693 -10.432 17.011 2.508 1.00 0.00 O ATOM 272 CB GLU A 693 -12.860 17.258 4.854 1.00 0.00 C ATOM 273 CG GLU A 693 -13.723 17.120 3.588 1.00 0.00 C ATOM 274 CD GLU A 693 -13.856 15.687 3.062 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.127 14.780 3.520 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.577 15.489 2.061 1.00 0.00 O ATOM 0 H GLU A 693 -11.397 17.367 6.728 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.295 15.815 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.301 16.643 5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.911 18.293 5.193 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.719 17.510 3.798 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.296 17.744 2.803 1.00 0.00 H new ATOM 283 N ALA A 694 -10.256 18.837 3.776 1.00 0.00 N ATOM 284 CA ALA A 694 -9.600 19.611 2.738 1.00 0.00 C ATOM 285 C ALA A 694 -8.167 19.170 2.454 1.00 0.00 C ATOM 286 O ALA A 694 -7.734 19.236 1.304 1.00 0.00 O ATOM 287 CB ALA A 694 -9.666 21.082 3.121 1.00 0.00 C ATOM 0 H ALA A 694 -10.365 19.328 4.663 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.132 19.438 1.802 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.177 21.680 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.708 21.388 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.160 21.233 4.074 1.00 0.00 H new ATOM 293 N VAL A 695 -7.456 18.675 3.469 1.00 0.00 N ATOM 294 CA VAL A 695 -6.162 18.052 3.249 1.00 0.00 C ATOM 295 C VAL A 695 -6.386 16.777 2.446 1.00 0.00 C ATOM 296 O VAL A 695 -5.719 16.561 1.434 1.00 0.00 O ATOM 297 CB VAL A 695 -5.443 17.781 4.583 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.141 16.987 4.389 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.137 19.100 5.313 1.00 0.00 C ATOM 0 H VAL A 695 -7.757 18.696 4.443 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.509 18.720 2.687 1.00 0.00 H new ATOM 0 HB VAL A 695 -6.119 17.177 5.188 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.669 16.820 5.357 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.366 16.027 3.924 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.463 17.550 3.748 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.629 18.886 6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.496 19.722 4.688 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.069 19.628 5.516 1.00 0.00 H new ATOM 309 N GLN A 696 -7.349 15.957 2.874 1.00 0.00 N ATOM 310 CA GLN A 696 -7.699 14.729 2.224 1.00 0.00 C ATOM 311 C GLN A 696 -8.035 14.967 0.753 1.00 0.00 C ATOM 312 O GLN A 696 -7.596 14.217 -0.110 1.00 0.00 O ATOM 313 CB GLN A 696 -8.896 14.136 2.968 1.00 0.00 C ATOM 314 CG GLN A 696 -8.953 12.633 2.773 1.00 0.00 C ATOM 315 CD GLN A 696 -10.385 12.149 2.913 1.00 0.00 C ATOM 316 OE1 GLN A 696 -11.072 11.907 1.923 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.900 12.047 4.117 1.00 0.00 N ATOM 0 H GLN A 696 -7.910 16.149 3.704 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.858 14.036 2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -8.822 14.368 4.030 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -9.818 14.591 2.606 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -8.565 12.370 1.789 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.319 12.138 3.508 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -10.326 12.249 4.936 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.874 11.766 4.233 1.00 0.00 H new ATOM 326 N LYS A 697 -8.801 16.018 0.448 1.00 0.00 N ATOM 327 CA LYS A 697 -9.198 16.333 -0.920 1.00 0.00 C ATOM 328 C LYS A 697 -7.977 16.660 -1.766 1.00 0.00 C ATOM 329 O LYS A 697 -7.900 16.142 -2.873 1.00 0.00 O ATOM 330 CB LYS A 697 -10.223 17.483 -0.950 1.00 0.00 C ATOM 331 CG LYS A 697 -11.684 17.051 -1.172 1.00 0.00 C ATOM 332 CD LYS A 697 -12.342 16.242 -0.044 1.00 0.00 C ATOM 333 CE LYS A 697 -11.883 14.771 0.010 1.00 0.00 C ATOM 334 NZ LYS A 697 -12.610 13.972 1.015 1.00 0.00 N ATOM 0 H LYS A 697 -9.161 16.671 1.144 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.681 15.454 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.161 18.029 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -9.942 18.179 -1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.282 17.946 -1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -11.729 16.459 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -12.120 16.718 0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -13.424 16.272 -0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -12.019 14.318 -0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -10.816 14.738 0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -12.395 12.964 0.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.316 14.263 1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.633 14.125 0.906 1.00 0.00 H new ATOM 348 N GLU A 698 -7.038 17.476 -1.285 1.00 0.00 N ATOM 349 CA GLU A 698 -5.886 17.862 -2.095 1.00 0.00 C ATOM 350 C GLU A 698 -4.920 16.686 -2.288 1.00 0.00 C ATOM 351 O GLU A 698 -4.433 16.476 -3.393 1.00 0.00 O ATOM 352 CB GLU A 698 -5.210 19.093 -1.473 1.00 0.00 C ATOM 353 CG GLU A 698 -3.969 19.591 -2.240 1.00 0.00 C ATOM 354 CD GLU A 698 -4.174 19.825 -3.746 1.00 0.00 C ATOM 355 OE1 GLU A 698 -5.309 20.075 -4.214 1.00 0.00 O ATOM 356 OE2 GLU A 698 -3.178 19.743 -4.496 1.00 0.00 O ATOM 0 H GLU A 698 -7.053 17.878 -0.348 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.223 18.137 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -5.937 19.903 -1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -4.919 18.855 -0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -3.633 20.524 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -3.166 18.866 -2.108 1.00 0.00 H new ATOM 363 N LEU A 699 -4.685 15.871 -1.256 1.00 0.00 N ATOM 364 CA LEU A 699 -3.859 14.673 -1.382 1.00 0.00 C ATOM 365 C LEU A 699 -4.499 13.667 -2.328 1.00 0.00 C ATOM 366 O LEU A 699 -3.807 13.157 -3.202 1.00 0.00 O ATOM 367 CB LEU A 699 -3.657 14.063 0.007 1.00 0.00 C ATOM 368 CG LEU A 699 -2.446 14.585 0.808 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.198 13.773 0.475 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.174 16.086 0.671 1.00 0.00 C ATOM 0 H LEU A 699 -5.059 16.023 -0.319 1.00 0.00 H new ATOM 0 HA LEU A 699 -2.891 14.944 -1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.558 14.240 0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.555 12.983 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 699 -2.713 14.446 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.353 14.154 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.367 12.726 0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -0.982 13.858 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.304 16.354 1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -1.982 16.327 -0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.042 16.646 1.019 1.00 0.00 H new ATOM 382 N LEU A 700 -5.808 13.410 -2.218 1.00 0.00 N ATOM 383 CA LEU A 700 -6.521 12.565 -3.179 1.00 0.00 C ATOM 384 C LEU A 700 -6.379 13.147 -4.587 1.00 0.00 C ATOM 385 O LEU A 700 -6.195 12.392 -5.547 1.00 0.00 O ATOM 386 CB LEU A 700 -8.014 12.435 -2.810 1.00 0.00 C ATOM 387 CG LEU A 700 -8.324 11.511 -1.612 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.797 11.662 -1.208 1.00 0.00 C ATOM 389 CD2 LEU A 700 -8.041 10.038 -1.942 1.00 0.00 C ATOM 0 H LEU A 700 -6.395 13.778 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 700 -6.079 11.569 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.404 13.429 -2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.555 12.065 -3.681 1.00 0.00 H new ATOM 0 HG LEU A 700 -7.674 11.808 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -10.011 11.008 -0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.993 12.696 -0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -10.435 11.389 -2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -8.271 9.420 -1.074 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.661 9.728 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.989 9.919 -2.203 1.00 0.00 H new ATOM 401 N ALA A 701 -6.450 14.476 -4.721 1.00 0.00 N ATOM 402 CA ALA A 701 -6.285 15.124 -6.007 1.00 0.00 C ATOM 403 C ALA A 701 -4.866 14.919 -6.550 1.00 0.00 C ATOM 404 O ALA A 701 -4.754 14.573 -7.723 1.00 0.00 O ATOM 405 CB ALA A 701 -6.667 16.601 -5.939 1.00 0.00 C ATOM 0 H ALA A 701 -6.621 15.117 -3.946 1.00 0.00 H new ATOM 0 HA ALA A 701 -6.970 14.653 -6.712 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -6.532 17.057 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -7.710 16.693 -5.636 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.032 17.108 -5.212 1.00 0.00 H new ATOM 411 N GLU A 702 -3.800 15.071 -5.751 1.00 0.00 N ATOM 412 CA GLU A 702 -2.436 14.732 -6.175 1.00 0.00 C ATOM 413 C GLU A 702 -2.425 13.300 -6.698 1.00 0.00 C ATOM 414 O GLU A 702 -2.027 13.053 -7.833 1.00 0.00 O ATOM 415 CB GLU A 702 -1.416 14.935 -5.030 1.00 0.00 C ATOM 416 CG GLU A 702 0.068 14.814 -5.456 1.00 0.00 C ATOM 417 CD GLU A 702 0.664 13.395 -5.395 1.00 0.00 C ATOM 418 OE1 GLU A 702 0.482 12.590 -6.338 1.00 0.00 O ATOM 419 OE2 GLU A 702 1.352 13.025 -4.414 1.00 0.00 O ATOM 0 H GLU A 702 -3.859 15.430 -4.798 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.130 15.405 -6.975 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -1.575 15.920 -4.591 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -1.617 14.202 -4.249 1.00 0.00 H new ATOM 0 HG2 GLU A 702 0.166 15.187 -6.476 1.00 0.00 H new ATOM 0 HG3 GLU A 702 0.665 15.467 -4.819 1.00 0.00 H new ATOM 426 N TRP A 703 -2.975 12.378 -5.916 1.00 0.00 N ATOM 427 CA TRP A 703 -3.011 10.952 -6.204 1.00 0.00 C ATOM 428 C TRP A 703 -3.905 10.592 -7.385 1.00 0.00 C ATOM 429 O TRP A 703 -3.872 9.450 -7.847 1.00 0.00 O ATOM 430 CB TRP A 703 -3.423 10.256 -4.908 1.00 0.00 C ATOM 431 CG TRP A 703 -2.474 10.448 -3.776 1.00 0.00 C ATOM 432 CD1 TRP A 703 -1.259 11.033 -3.820 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.731 10.200 -2.381 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.731 11.147 -2.558 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.608 10.640 -1.626 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.840 9.683 -1.690 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.575 10.531 -0.237 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.844 9.646 -0.295 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.717 10.070 0.426 1.00 0.00 C ATOM 0 H TRP A 703 -3.424 12.614 -5.031 1.00 0.00 H new ATOM 0 HA TRP A 703 -2.027 10.611 -6.525 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -4.405 10.624 -4.609 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -3.528 9.188 -5.101 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.769 11.366 -4.723 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.181 11.550 -2.342 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.692 9.313 -2.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.686 10.797 0.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.717 9.290 0.231 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.732 10.040 1.505 1.00 0.00 H new ATOM 450 N LYS A 704 -4.690 11.541 -7.909 1.00 0.00 N ATOM 451 CA LYS A 704 -5.420 11.388 -9.167 1.00 0.00 C ATOM 452 C LYS A 704 -4.850 12.277 -10.279 1.00 0.00 C ATOM 453 O LYS A 704 -5.287 12.166 -11.420 1.00 0.00 O ATOM 454 CB LYS A 704 -6.925 11.528 -8.899 1.00 0.00 C ATOM 455 CG LYS A 704 -7.835 10.904 -9.972 1.00 0.00 C ATOM 456 CD LYS A 704 -7.505 9.459 -10.397 1.00 0.00 C ATOM 457 CE LYS A 704 -7.377 8.453 -9.237 1.00 0.00 C ATOM 458 NZ LYS A 704 -5.985 8.010 -8.990 1.00 0.00 N ATOM 0 H LYS A 704 -4.836 12.447 -7.463 1.00 0.00 H new ATOM 0 HA LYS A 704 -5.278 10.384 -9.568 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -7.152 11.067 -7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -7.166 12.587 -8.810 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.861 10.926 -9.604 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.801 11.537 -10.859 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -8.282 9.110 -11.077 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -6.570 9.465 -10.957 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -7.772 8.906 -8.328 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -7.995 7.581 -9.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -5.994 7.134 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -5.510 7.834 -9.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -5.472 8.750 -8.469 1.00 0.00 H new ATOM 472 N ARG A 705 -3.846 13.112 -9.996 1.00 0.00 N ATOM 473 CA ARG A 705 -3.064 13.821 -11.013 1.00 0.00 C ATOM 474 C ARG A 705 -1.839 12.979 -11.397 1.00 0.00 C ATOM 475 O ARG A 705 -1.125 13.370 -12.317 1.00 0.00 O ATOM 476 CB ARG A 705 -2.583 15.181 -10.477 1.00 0.00 C ATOM 477 CG ARG A 705 -3.696 16.222 -10.252 1.00 0.00 C ATOM 478 CD ARG A 705 -3.182 17.338 -9.327 1.00 0.00 C ATOM 479 NE ARG A 705 -4.263 18.043 -8.612 1.00 0.00 N ATOM 480 CZ ARG A 705 -4.082 18.785 -7.503 1.00 0.00 C ATOM 481 NH1 ARG A 705 -2.858 19.003 -7.036 1.00 0.00 N ATOM 482 NH2 ARG A 705 -5.116 19.333 -6.870 1.00 0.00 N ATOM 0 H ARG A 705 -3.550 13.317 -9.042 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.699 13.984 -11.884 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -2.061 15.019 -9.534 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -1.856 15.594 -11.176 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -4.011 16.644 -11.206 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -4.570 15.744 -9.810 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -2.493 16.909 -8.599 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -2.615 18.058 -9.917 1.00 0.00 H new ATOM 0 HE ARG A 705 -5.210 17.963 -8.982 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -2.050 18.608 -7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -2.725 19.566 -6.196 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -6.063 19.194 -7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -4.962 19.892 -6.031 1.00 0.00 H new ATOM 496 N THR A 706 -1.567 11.857 -10.717 1.00 0.00 N ATOM 497 CA THR A 706 -0.319 11.106 -10.849 1.00 0.00 C ATOM 498 C THR A 706 -0.514 9.594 -11.064 1.00 0.00 C ATOM 499 O THR A 706 0.475 8.856 -11.077 1.00 0.00 O ATOM 500 CB THR A 706 0.531 11.376 -9.592 1.00 0.00 C ATOM 501 OG1 THR A 706 -0.186 11.045 -8.420 1.00 0.00 O ATOM 502 CG2 THR A 706 1.012 12.828 -9.513 1.00 0.00 C ATOM 0 H THR A 706 -2.219 11.443 -10.051 1.00 0.00 H new ATOM 0 HA THR A 706 0.186 11.451 -11.751 1.00 0.00 H new ATOM 0 HB THR A 706 1.412 10.739 -9.669 1.00 0.00 H new ATOM 0 HG1 THR A 706 0.211 11.507 -7.652 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.606 12.966 -8.610 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.622 13.057 -10.387 1.00 0.00 H new ATOM 0 HG23 THR A 706 0.151 13.496 -9.486 1.00 0.00 H new ATOM 510 N GLY A 707 -1.748 9.108 -11.206 1.00 0.00 N ATOM 511 CA GLY A 707 -2.069 7.698 -11.332 1.00 0.00 C ATOM 512 C GLY A 707 -3.448 7.523 -10.744 1.00 0.00 C ATOM 513 O GLY A 707 -4.328 8.345 -11.073 1.00 0.00 O ATOM 514 OXT GLY A 707 -3.632 6.628 -9.894 1.00 0.00 O ATOM 0 H GLY A 707 -2.572 9.708 -11.237 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -2.049 7.387 -12.376 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -1.340 7.084 -10.803 1.00 0.00 H new