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= 1.44 K(o=1.4,f=-2.6) USER MOD Set 1.2: A 697 LYS NZ :NH3+ -155:sc= -0.015! (180deg=-0.926!) USER MOD Single : A 681 SER OG : rot 77:sc= 0.936 USER MOD Single : A 686 GLN : amide:sc= -0.951 X(o=-0.95,f=-0.56) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ -162:sc= 2.05 (180deg=0.733!) USER MOD Single : A 706 THR OG1 : rot -87:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 0.569 5.915 -0.894 1.00 0.00 N ATOM 65 CA PRO A 680 1.927 5.518 -1.262 1.00 0.00 C ATOM 66 C PRO A 680 2.565 4.431 -0.390 1.00 0.00 C ATOM 67 O PRO A 680 3.352 3.648 -0.920 1.00 0.00 O ATOM 68 CB PRO A 680 2.753 6.808 -1.215 1.00 0.00 C ATOM 69 CG PRO A 680 1.744 7.898 -1.553 1.00 0.00 C ATOM 70 CD PRO A 680 0.454 7.371 -0.936 1.00 0.00 C ATOM 0 HA PRO A 680 1.897 5.051 -2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 680 3.196 6.964 -0.231 1.00 0.00 H new ATOM 0 HB3 PRO A 680 3.572 6.785 -1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 680 2.031 8.860 -1.129 1.00 0.00 H new ATOM 0 HG3 PRO A 680 1.648 8.040 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 680 0.311 7.776 0.066 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -0.409 7.673 -1.529 1.00 0.00 H new ATOM 78 N SER A 681 2.258 4.420 0.914 1.00 0.00 N ATOM 79 CA SER A 681 2.828 3.643 2.040 1.00 0.00 C ATOM 80 C SER A 681 3.513 4.593 3.039 1.00 0.00 C ATOM 81 O SER A 681 3.965 4.164 4.096 1.00 0.00 O ATOM 82 CB SER A 681 3.792 2.505 1.660 1.00 0.00 C ATOM 83 OG SER A 681 3.195 1.589 0.763 1.00 0.00 O ATOM 0 H SER A 681 1.513 5.028 1.253 1.00 0.00 H new ATOM 0 HA SER A 681 1.970 3.141 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 681 4.690 2.925 1.207 1.00 0.00 H new ATOM 0 HB3 SER A 681 4.107 1.979 2.561 1.00 0.00 H new ATOM 0 HG SER A 681 3.178 1.977 -0.137 1.00 0.00 H new ATOM 89 N ASP A 682 3.606 5.879 2.695 1.00 0.00 N ATOM 90 CA ASP A 682 4.001 6.987 3.566 1.00 0.00 C ATOM 91 C ASP A 682 2.931 7.256 4.635 1.00 0.00 C ATOM 92 O ASP A 682 3.192 7.949 5.619 1.00 0.00 O ATOM 93 CB ASP A 682 4.207 8.253 2.706 1.00 0.00 C ATOM 94 CG ASP A 682 2.952 8.750 1.967 1.00 0.00 C ATOM 95 OD1 ASP A 682 2.021 7.933 1.767 1.00 0.00 O ATOM 96 OD2 ASP A 682 2.955 9.916 1.519 1.00 0.00 O ATOM 0 H ASP A 682 3.396 6.192 1.747 1.00 0.00 H new ATOM 0 HA ASP A 682 4.928 6.722 4.074 1.00 0.00 H new ATOM 0 HB2 ASP A 682 4.573 9.054 3.348 1.00 0.00 H new ATOM 0 HB3 ASP A 682 4.987 8.052 1.971 1.00 0.00 H new ATOM 101 N ILE A 683 1.741 6.685 4.454 1.00 0.00 N ATOM 102 CA ILE A 683 0.565 6.845 5.268 1.00 0.00 C ATOM 103 C ILE A 683 -0.067 5.485 5.512 1.00 0.00 C ATOM 104 O ILE A 683 -0.047 4.590 4.662 1.00 0.00 O ATOM 105 CB ILE A 683 -0.445 7.755 4.530 1.00 0.00 C ATOM 106 CG1 ILE A 683 -0.868 7.203 3.158 1.00 0.00 C ATOM 107 CG2 ILE A 683 0.086 9.192 4.437 1.00 0.00 C ATOM 108 CD1 ILE A 683 -1.689 8.185 2.333 1.00 0.00 C ATOM 0 H ILE A 683 1.575 6.053 3.671 1.00 0.00 H new ATOM 0 HA ILE A 683 0.837 7.297 6.222 1.00 0.00 H new ATOM 0 HB ILE A 683 -1.356 7.769 5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 683 0.024 6.926 2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -1.447 6.292 3.305 1.00 0.00 H new ATOM 0 HG21 ILE A 683 -0.640 9.815 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 683 0.247 9.586 5.440 1.00 0.00 H new ATOM 0 HG23 ILE A 683 1.029 9.197 3.890 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -1.952 7.728 1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -2.599 8.443 2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -1.105 9.088 2.154 1.00 0.00 H new ATOM 120 N ASP A 684 -0.646 5.369 6.695 1.00 0.00 N ATOM 121 CA ASP A 684 -1.529 4.281 7.072 1.00 0.00 C ATOM 122 C ASP A 684 -2.936 4.789 6.702 1.00 0.00 C ATOM 123 O ASP A 684 -3.181 5.997 6.811 1.00 0.00 O ATOM 124 CB ASP A 684 -1.391 4.012 8.572 1.00 0.00 C ATOM 125 CG ASP A 684 -2.593 3.228 9.080 1.00 0.00 C ATOM 126 OD1 ASP A 684 -2.571 1.982 9.020 1.00 0.00 O ATOM 127 OD2 ASP A 684 -3.597 3.880 9.438 1.00 0.00 O ATOM 0 H ASP A 684 -0.510 6.051 7.441 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.306 3.339 6.571 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.475 3.453 8.766 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.309 4.955 9.112 1.00 0.00 H new ATOM 132 N PRO A 685 -3.865 3.942 6.222 1.00 0.00 N ATOM 133 CA PRO A 685 -5.167 4.389 5.746 1.00 0.00 C ATOM 134 C PRO A 685 -5.949 5.149 6.810 1.00 0.00 C ATOM 135 O PRO A 685 -6.603 6.144 6.504 1.00 0.00 O ATOM 136 CB PRO A 685 -5.922 3.119 5.319 1.00 0.00 C ATOM 137 CG PRO A 685 -4.819 2.089 5.104 1.00 0.00 C ATOM 138 CD PRO A 685 -3.814 2.498 6.173 1.00 0.00 C ATOM 0 HA PRO A 685 -5.045 5.090 4.920 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -6.626 2.796 6.086 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -6.497 3.284 4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -5.176 1.069 5.245 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -4.396 2.143 4.101 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.071 2.064 7.139 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -2.812 2.149 5.923 1.00 0.00 H new ATOM 146 N GLN A 686 -5.897 4.685 8.058 1.00 0.00 N ATOM 147 CA GLN A 686 -6.654 5.291 9.134 1.00 0.00 C ATOM 148 C GLN A 686 -6.083 6.678 9.425 1.00 0.00 C ATOM 149 O GLN A 686 -6.845 7.637 9.543 1.00 0.00 O ATOM 150 CB GLN A 686 -6.656 4.425 10.407 1.00 0.00 C ATOM 151 CG GLN A 686 -7.413 3.093 10.285 1.00 0.00 C ATOM 152 CD GLN A 686 -6.845 2.074 9.293 1.00 0.00 C ATOM 153 OE1 GLN A 686 -7.587 1.490 8.511 1.00 0.00 O ATOM 154 NE2 GLN A 686 -5.549 1.799 9.301 1.00 0.00 N ATOM 0 H GLN A 686 -5.332 3.885 8.342 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.693 5.376 8.815 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -5.624 4.215 10.687 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -7.096 5.002 11.220 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.447 2.628 11.270 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -8.442 3.310 10.000 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -4.929 2.283 9.950 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -5.171 1.103 8.658 1.00 0.00 H new ATOM 163 N VAL A 687 -4.752 6.795 9.474 1.00 0.00 N ATOM 164 CA VAL A 687 -4.090 8.076 9.707 1.00 0.00 C ATOM 165 C VAL A 687 -4.435 9.028 8.562 1.00 0.00 C ATOM 166 O VAL A 687 -4.710 10.205 8.799 1.00 0.00 O ATOM 167 CB VAL A 687 -2.564 7.890 9.849 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.857 9.213 10.192 1.00 0.00 C ATOM 169 CG2 VAL A 687 -2.220 6.897 10.974 1.00 0.00 C ATOM 0 H VAL A 687 -4.111 6.011 9.354 1.00 0.00 H new ATOM 0 HA VAL A 687 -4.445 8.506 10.644 1.00 0.00 H new ATOM 0 HB VAL A 687 -2.222 7.515 8.884 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.785 9.040 10.283 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -2.041 9.940 9.401 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -2.244 9.598 11.135 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -1.138 6.790 11.046 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -2.612 7.270 11.920 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.667 5.928 10.753 1.00 0.00 H new ATOM 179 N PHE A 688 -4.464 8.536 7.317 1.00 0.00 N ATOM 180 CA PHE A 688 -4.854 9.359 6.190 1.00 0.00 C ATOM 181 C PHE A 688 -6.262 9.926 6.353 1.00 0.00 C ATOM 182 O PHE A 688 -6.497 11.067 5.964 1.00 0.00 O ATOM 183 CB PHE A 688 -4.774 8.580 4.881 1.00 0.00 C ATOM 184 CG PHE A 688 -5.117 9.480 3.717 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.146 10.364 3.226 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.429 9.525 3.203 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.458 11.236 2.179 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.736 10.393 2.140 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.737 11.229 1.613 1.00 0.00 C ATOM 0 H PHE A 688 -4.221 7.575 7.076 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.149 10.189 6.159 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.771 8.173 4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.460 7.734 4.910 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.156 10.371 3.657 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -7.197 8.894 3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.708 11.918 1.806 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.735 10.417 1.731 1.00 0.00 H new ATOM 0 HZ PHE A 688 -5.957 11.867 0.770 1.00 0.00 H new ATOM 199 N TYR A 689 -7.205 9.158 6.892 1.00 0.00 N ATOM 200 CA TYR A 689 -8.565 9.649 7.058 1.00 0.00 C ATOM 201 C TYR A 689 -8.728 10.534 8.300 1.00 0.00 C ATOM 202 O TYR A 689 -9.719 11.259 8.380 1.00 0.00 O ATOM 203 CB TYR A 689 -9.541 8.473 7.033 1.00 0.00 C ATOM 204 CG TYR A 689 -9.788 7.894 5.649 1.00 0.00 C ATOM 205 CD1 TYR A 689 -10.351 8.697 4.637 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.468 6.550 5.369 1.00 0.00 C ATOM 207 CE1 TYR A 689 -10.566 8.176 3.348 1.00 0.00 C ATOM 208 CE2 TYR A 689 -9.677 6.022 4.084 1.00 0.00 C ATOM 209 CZ TYR A 689 -10.230 6.831 3.070 1.00 0.00 C ATOM 210 OH TYR A 689 -10.451 6.306 1.834 1.00 0.00 O ATOM 0 H TYR A 689 -7.053 8.203 7.217 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.799 10.304 6.219 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.158 7.684 7.681 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.493 8.797 7.454 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -10.620 9.721 4.853 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -9.060 5.922 6.147 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -10.986 8.801 2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -9.414 4.996 3.873 1.00 0.00 H new ATOM 0 HH TYR A 689 -10.160 5.370 1.819 1.00 0.00 H new ATOM 220 N GLU A 690 -7.784 10.515 9.246 1.00 0.00 N ATOM 221 CA GLU A 690 -7.739 11.489 10.341 1.00 0.00 C ATOM 222 C GLU A 690 -7.272 12.864 9.831 1.00 0.00 C ATOM 223 O GLU A 690 -7.562 13.896 10.442 1.00 0.00 O ATOM 224 CB GLU A 690 -6.853 10.937 11.474 1.00 0.00 C ATOM 225 CG GLU A 690 -6.849 11.833 12.724 1.00 0.00 C ATOM 226 CD GLU A 690 -6.198 11.183 13.953 1.00 0.00 C ATOM 227 OE1 GLU A 690 -5.279 10.347 13.778 1.00 0.00 O ATOM 228 OE2 GLU A 690 -6.617 11.542 15.077 1.00 0.00 O ATOM 0 H GLU A 690 -7.032 9.827 9.275 1.00 0.00 H new ATOM 0 HA GLU A 690 -8.740 11.642 10.746 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -7.202 9.941 11.748 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -5.832 10.828 11.109 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -6.323 12.759 12.493 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -7.876 12.103 12.969 1.00 0.00 H new ATOM 235 N LEU A 691 -6.605 12.916 8.669 1.00 0.00 N ATOM 236 CA LEU A 691 -6.259 14.179 8.028 1.00 0.00 C ATOM 237 C LEU A 691 -7.540 14.978 7.747 1.00 0.00 C ATOM 238 O LEU A 691 -8.570 14.371 7.438 1.00 0.00 O ATOM 239 CB LEU A 691 -5.501 13.948 6.713 1.00 0.00 C ATOM 240 CG LEU A 691 -4.183 13.158 6.837 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.527 13.052 5.456 1.00 0.00 C ATOM 242 CD2 LEU A 691 -3.183 13.788 7.817 1.00 0.00 C ATOM 0 H LEU A 691 -6.296 12.090 8.157 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.609 14.737 8.702 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.158 13.418 6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.283 14.917 6.265 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.441 12.176 7.232 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.594 12.494 5.538 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.200 12.535 4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.319 14.052 5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.279 13.181 7.855 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -2.930 14.794 7.482 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.629 13.837 8.810 1.00 0.00 H new ATOM 254 N PRO A 692 -7.489 16.325 7.770 1.00 0.00 N ATOM 255 CA PRO A 692 -8.648 17.154 7.492 1.00 0.00 C ATOM 256 C PRO A 692 -9.259 16.786 6.146 1.00 0.00 C ATOM 257 O PRO A 692 -8.521 16.488 5.201 1.00 0.00 O ATOM 258 CB PRO A 692 -8.158 18.607 7.477 1.00 0.00 C ATOM 259 CG PRO A 692 -6.831 18.558 8.230 1.00 0.00 C ATOM 260 CD PRO A 692 -6.312 17.151 7.945 1.00 0.00 C ATOM 0 HA PRO A 692 -9.420 17.009 8.248 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -8.026 18.973 6.459 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -8.869 19.273 7.965 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -6.139 19.321 7.874 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -6.969 18.726 9.298 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.688 17.138 7.051 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.697 16.787 8.768 1.00 0.00 H new ATOM 268 N GLU A 693 -10.583 16.918 6.054 1.00 0.00 N ATOM 269 CA GLU A 693 -11.381 16.638 4.865 1.00 0.00 C ATOM 270 C GLU A 693 -10.649 17.076 3.602 1.00 0.00 C ATOM 271 O GLU A 693 -10.303 16.263 2.746 1.00 0.00 O ATOM 272 CB GLU A 693 -12.739 17.356 5.037 1.00 0.00 C ATOM 273 CG GLU A 693 -13.677 17.307 3.816 1.00 0.00 C ATOM 274 CD GLU A 693 -14.093 15.894 3.418 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.816 14.923 4.156 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.548 15.711 2.274 1.00 0.00 O ATOM 0 H GLU A 693 -11.150 17.236 6.840 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.550 15.567 4.754 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.257 16.916 5.889 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.549 18.400 5.285 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.571 17.892 4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.182 17.782 2.969 1.00 0.00 H new ATOM 283 N ALA A 694 -10.317 18.361 3.532 1.00 0.00 N ATOM 284 CA ALA A 694 -9.743 18.918 2.329 1.00 0.00 C ATOM 285 C ALA A 694 -8.315 18.456 2.059 1.00 0.00 C ATOM 286 O ALA A 694 -7.921 18.441 0.899 1.00 0.00 O ATOM 287 CB ALA A 694 -9.803 20.440 2.425 1.00 0.00 C ATOM 0 H ALA A 694 -10.438 19.028 4.295 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.330 18.555 1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.373 20.879 1.524 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.841 20.758 2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.237 20.772 3.296 1.00 0.00 H new ATOM 293 N VAL A 695 -7.553 18.056 3.079 1.00 0.00 N ATOM 294 CA VAL A 695 -6.239 17.476 2.840 1.00 0.00 C ATOM 295 C VAL A 695 -6.420 16.133 2.148 1.00 0.00 C ATOM 296 O VAL A 695 -5.720 15.854 1.179 1.00 0.00 O ATOM 297 CB VAL A 695 -5.411 17.343 4.131 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.067 16.639 3.872 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.142 18.728 4.744 1.00 0.00 C ATOM 0 H VAL A 695 -7.821 18.123 4.061 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.671 18.147 2.196 1.00 0.00 H new ATOM 0 HB VAL A 695 -5.994 16.738 4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.510 16.563 4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.250 15.640 3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.488 17.215 3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.556 18.615 5.656 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.590 19.340 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.090 19.212 4.980 1.00 0.00 H new ATOM 309 N GLN A 696 -7.379 15.319 2.608 1.00 0.00 N ATOM 310 CA GLN A 696 -7.621 14.022 1.999 1.00 0.00 C ATOM 311 C GLN A 696 -7.931 14.221 0.518 1.00 0.00 C ATOM 312 O GLN A 696 -7.420 13.515 -0.350 1.00 0.00 O ATOM 313 CB GLN A 696 -8.820 13.307 2.635 1.00 0.00 C ATOM 314 CG GLN A 696 -8.759 13.013 4.132 1.00 0.00 C ATOM 315 CD GLN A 696 -10.152 12.636 4.644 1.00 0.00 C ATOM 316 OE1 GLN A 696 -11.017 12.198 3.876 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.415 12.847 5.920 1.00 0.00 N ATOM 0 H GLN A 696 -7.991 15.541 3.394 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.728 13.414 2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.708 13.910 2.448 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -8.962 12.361 2.113 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -8.059 12.200 4.324 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.388 13.886 4.669 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.688 13.209 6.538 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.345 12.648 6.289 1.00 0.00 H new ATOM 326 N LYS A 697 -8.794 15.199 0.234 1.00 0.00 N ATOM 327 CA LYS A 697 -9.282 15.432 -1.119 1.00 0.00 C ATOM 328 C LYS A 697 -8.174 16.026 -1.995 1.00 0.00 C ATOM 329 O LYS A 697 -8.120 15.686 -3.172 1.00 0.00 O ATOM 330 CB LYS A 697 -10.565 16.286 -1.096 1.00 0.00 C ATOM 331 CG LYS A 697 -11.845 15.468 -0.800 1.00 0.00 C ATOM 332 CD LYS A 697 -11.916 14.851 0.603 1.00 0.00 C ATOM 333 CE LYS A 697 -13.010 13.802 0.748 1.00 0.00 C ATOM 334 NZ LYS A 697 -13.090 13.261 2.130 1.00 0.00 N ATOM 0 H LYS A 697 -9.169 15.843 0.930 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.557 14.479 -1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.459 17.066 -0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.677 16.786 -2.058 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.711 16.115 -0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -11.924 14.668 -1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -10.954 14.397 0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -12.084 15.644 1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -13.970 14.241 0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -12.823 12.986 0.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -13.507 12.309 2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.135 13.210 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.684 13.885 2.713 1.00 0.00 H new ATOM 348 N GLU A 698 -7.286 16.849 -1.445 1.00 0.00 N ATOM 349 CA GLU A 698 -6.137 17.406 -2.147 1.00 0.00 C ATOM 350 C GLU A 698 -5.128 16.312 -2.515 1.00 0.00 C ATOM 351 O GLU A 698 -4.682 16.226 -3.655 1.00 0.00 O ATOM 352 CB GLU A 698 -5.529 18.492 -1.242 1.00 0.00 C ATOM 353 CG GLU A 698 -4.190 19.063 -1.717 1.00 0.00 C ATOM 354 CD GLU A 698 -4.190 19.493 -3.182 1.00 0.00 C ATOM 355 OE1 GLU A 698 -5.236 19.925 -3.718 1.00 0.00 O ATOM 356 OE2 GLU A 698 -3.133 19.380 -3.826 1.00 0.00 O ATOM 0 H GLU A 698 -7.348 17.154 -0.474 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.439 17.852 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -6.244 19.310 -1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -5.395 18.077 -0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -3.930 19.920 -1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -3.412 18.314 -1.568 1.00 0.00 H new ATOM 363 N LEU A 699 -4.800 15.427 -1.571 1.00 0.00 N ATOM 364 CA LEU A 699 -3.899 14.300 -1.800 1.00 0.00 C ATOM 365 C LEU A 699 -4.479 13.370 -2.862 1.00 0.00 C ATOM 366 O LEU A 699 -3.765 12.967 -3.780 1.00 0.00 O ATOM 367 CB LEU A 699 -3.683 13.577 -0.460 1.00 0.00 C ATOM 368 CG LEU A 699 -2.592 14.133 0.487 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.249 13.447 0.232 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.386 15.653 0.461 1.00 0.00 C ATOM 0 H LEU A 699 -5.157 15.475 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 699 -2.936 14.647 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.630 13.580 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.442 12.536 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 699 -2.976 13.904 1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.498 13.854 0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.349 12.375 0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -0.941 13.622 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.598 15.925 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.100 15.964 -0.544 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.313 16.151 0.745 1.00 0.00 H new ATOM 382 N LEU A 700 -5.784 13.082 -2.802 1.00 0.00 N ATOM 383 CA LEU A 700 -6.471 12.338 -3.854 1.00 0.00 C ATOM 384 C LEU A 700 -6.378 13.071 -5.195 1.00 0.00 C ATOM 385 O LEU A 700 -6.142 12.422 -6.221 1.00 0.00 O ATOM 386 CB LEU A 700 -7.940 12.084 -3.472 1.00 0.00 C ATOM 387 CG LEU A 700 -8.105 10.956 -2.437 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.499 11.019 -1.799 1.00 0.00 C ATOM 389 CD2 LEU A 700 -7.914 9.574 -3.079 1.00 0.00 C ATOM 0 H LEU A 700 -6.387 13.358 -2.027 1.00 0.00 H new ATOM 0 HA LEU A 700 -5.975 11.373 -3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.370 13.002 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.505 11.832 -4.369 1.00 0.00 H new ATOM 0 HG LEU A 700 -7.339 11.099 -1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -9.602 10.216 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.628 11.980 -1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -10.259 10.906 -2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -8.037 8.801 -2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.655 9.433 -3.865 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.914 9.507 -3.507 1.00 0.00 H new ATOM 401 N ALA A 701 -6.527 14.402 -5.205 1.00 0.00 N ATOM 402 CA ALA A 701 -6.365 15.180 -6.418 1.00 0.00 C ATOM 403 C ALA A 701 -4.957 14.984 -6.974 1.00 0.00 C ATOM 404 O ALA A 701 -4.850 14.664 -8.151 1.00 0.00 O ATOM 405 CB ALA A 701 -6.701 16.661 -6.205 1.00 0.00 C ATOM 0 H ALA A 701 -6.760 14.954 -4.380 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.080 14.817 -7.156 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -6.565 17.203 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -7.736 16.756 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.041 17.078 -5.445 1.00 0.00 H new ATOM 411 N GLU A 702 -3.895 15.090 -6.173 1.00 0.00 N ATOM 412 CA GLU A 702 -2.514 14.918 -6.636 1.00 0.00 C ATOM 413 C GLU A 702 -2.277 13.505 -7.179 1.00 0.00 C ATOM 414 O GLU A 702 -1.757 13.310 -8.284 1.00 0.00 O ATOM 415 CB GLU A 702 -1.537 15.248 -5.493 1.00 0.00 C ATOM 416 CG GLU A 702 -0.070 15.303 -5.956 1.00 0.00 C ATOM 417 CD GLU A 702 0.125 16.294 -7.106 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.030 17.512 -6.875 1.00 0.00 O ATOM 419 OE2 GLU A 702 0.293 15.837 -8.256 1.00 0.00 O ATOM 0 H GLU A 702 -3.968 15.299 -5.177 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.336 15.609 -7.460 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -1.810 16.207 -5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -1.637 14.498 -4.708 1.00 0.00 H new ATOM 0 HG2 GLU A 702 0.565 15.589 -5.118 1.00 0.00 H new ATOM 0 HG3 GLU A 702 0.249 14.310 -6.273 1.00 0.00 H new ATOM 426 N TRP A 703 -2.740 12.486 -6.462 1.00 0.00 N ATOM 427 CA TRP A 703 -2.663 11.109 -6.926 1.00 0.00 C ATOM 428 C TRP A 703 -3.487 10.871 -8.201 1.00 0.00 C ATOM 429 O TRP A 703 -3.253 9.863 -8.875 1.00 0.00 O ATOM 430 CB TRP A 703 -3.024 10.173 -5.777 1.00 0.00 C ATOM 431 CG TRP A 703 -2.107 10.230 -4.595 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.777 10.474 -4.584 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.493 10.092 -3.203 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.319 10.495 -3.283 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.341 10.264 -2.388 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.727 9.882 -2.558 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.400 10.191 -0.993 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.811 9.870 -1.158 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.650 10.009 -0.380 1.00 0.00 C ATOM 0 H TRP A 703 -3.177 12.593 -5.547 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.639 10.888 -7.227 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -4.035 10.407 -5.444 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -3.041 9.151 -6.154 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.166 10.629 -5.461 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.652 10.660 -3.017 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.619 9.728 -3.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.502 10.273 -0.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.771 9.754 -0.677 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.719 9.976 0.697 1.00 0.00 H new ATOM 450 N LYS A 704 -4.385 11.793 -8.586 1.00 0.00 N ATOM 451 CA LYS A 704 -5.073 11.799 -9.880 1.00 0.00 C ATOM 452 C LYS A 704 -4.472 12.814 -10.876 1.00 0.00 C ATOM 453 O LYS A 704 -4.719 12.658 -12.072 1.00 0.00 O ATOM 454 CB LYS A 704 -6.572 12.039 -9.615 1.00 0.00 C ATOM 455 CG LYS A 704 -7.543 11.952 -10.807 1.00 0.00 C ATOM 456 CD LYS A 704 -7.833 10.543 -11.359 1.00 0.00 C ATOM 457 CE LYS A 704 -6.709 9.849 -12.144 1.00 0.00 C ATOM 458 NZ LYS A 704 -6.217 10.637 -13.293 1.00 0.00 N ATOM 0 H LYS A 704 -4.657 12.573 -7.988 1.00 0.00 H new ATOM 0 HA LYS A 704 -4.937 10.834 -10.369 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.898 11.317 -8.866 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -6.678 13.029 -9.171 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.490 12.403 -10.509 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.142 12.560 -11.618 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -8.105 9.902 -10.521 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -8.707 10.608 -12.007 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -5.877 9.647 -11.469 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -7.069 8.885 -12.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -5.699 10.014 -13.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -7.023 11.065 -13.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -5.582 11.387 -12.953 1.00 0.00 H new ATOM 472 N ARG A 705 -3.686 13.817 -10.462 1.00 0.00 N ATOM 473 CA ARG A 705 -2.942 14.703 -11.377 1.00 0.00 C ATOM 474 C ARG A 705 -1.853 13.898 -12.071 1.00 0.00 C ATOM 475 O ARG A 705 -1.639 14.032 -13.269 1.00 0.00 O ATOM 476 CB ARG A 705 -2.263 15.871 -10.622 1.00 0.00 C ATOM 477 CG ARG A 705 -3.235 16.920 -10.067 1.00 0.00 C ATOM 478 CD ARG A 705 -2.564 17.939 -9.131 1.00 0.00 C ATOM 479 NE ARG A 705 -3.562 18.681 -8.327 1.00 0.00 N ATOM 480 CZ ARG A 705 -3.503 18.930 -7.006 1.00 0.00 C ATOM 481 NH1 ARG A 705 -2.445 18.606 -6.284 1.00 0.00 N ATOM 482 NH2 ARG A 705 -4.525 19.533 -6.403 1.00 0.00 N ATOM 0 H ARG A 705 -3.545 14.041 -9.477 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.655 15.114 -12.092 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -1.679 15.463 -9.797 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -1.562 16.364 -11.296 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -3.698 17.451 -10.898 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -4.035 16.414 -9.527 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -1.872 17.422 -8.466 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -1.975 18.642 -9.720 1.00 0.00 H new ATOM 0 HE ARG A 705 -4.377 19.040 -8.825 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -1.644 18.155 -6.726 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -2.429 18.807 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -5.347 19.804 -6.942 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -4.486 19.724 -5.402 1.00 0.00 H new ATOM 496 N THR A 706 -1.192 13.034 -11.306 1.00 0.00 N ATOM 497 CA THR A 706 -0.009 12.261 -11.676 1.00 0.00 C ATOM 498 C THR A 706 -0.310 11.101 -12.645 1.00 0.00 C ATOM 499 O THR A 706 0.364 10.071 -12.592 1.00 0.00 O ATOM 500 CB THR A 706 0.634 11.794 -10.352 1.00 0.00 C ATOM 501 OG1 THR A 706 -0.343 11.244 -9.477 1.00 0.00 O ATOM 502 CG2 THR A 706 1.283 12.984 -9.642 1.00 0.00 C ATOM 0 H THR A 706 -1.487 12.842 -10.349 1.00 0.00 H new ATOM 0 HA THR A 706 0.685 12.881 -12.244 1.00 0.00 H new ATOM 0 HB THR A 706 1.378 11.035 -10.595 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.747 11.961 -8.945 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.735 12.648 -8.709 1.00 0.00 H new ATOM 0 HG22 THR A 706 2.052 13.415 -10.283 1.00 0.00 H new ATOM 0 HG23 THR A 706 0.525 13.737 -9.428 1.00 0.00 H new ATOM 510 N GLY A 707 -1.389 11.169 -13.423 1.00 0.00 N ATOM 511 CA GLY A 707 -1.879 10.082 -14.262 1.00 0.00 C ATOM 512 C GLY A 707 -3.298 9.761 -13.859 1.00 0.00 C ATOM 513 O GLY A 707 -3.556 9.658 -12.639 1.00 0.00 O ATOM 514 OXT GLY A 707 -4.167 9.673 -14.743 1.00 0.00 O ATOM 0 H GLY A 707 -1.963 12.010 -13.487 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -1.840 10.369 -15.313 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -1.246 9.202 -14.148 1.00 0.00 H new