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= 0.927 K(o=0.9,f=-4.3) USER MOD Set 1.2: A 697 LYS NZ :NH3+ 162:sc= -0.0227 (180deg=-0.8) USER MOD Single : A 681 SER OG : rot 180:sc= 0 USER MOD Single : A 686 GLN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ -170:sc= -0.513! (180deg=-1.45!) USER MOD Single : A 706 THR OG1 : rot -91:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 -0.288 5.247 -0.889 1.00 0.00 N ATOM 65 CA PRO A 680 0.810 6.128 -1.272 1.00 0.00 C ATOM 66 C PRO A 680 1.682 6.474 -0.057 1.00 0.00 C ATOM 67 O PRO A 680 1.155 6.724 1.031 1.00 0.00 O ATOM 68 CB PRO A 680 0.170 7.385 -1.871 1.00 0.00 C ATOM 69 CG PRO A 680 -1.338 7.123 -1.861 1.00 0.00 C ATOM 70 CD PRO A 680 -1.483 5.626 -1.618 1.00 0.00 C ATOM 0 HA PRO A 680 1.467 5.646 -1.996 1.00 0.00 H new ATOM 0 HB2 PRO A 680 0.418 8.269 -1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 680 0.530 7.564 -2.884 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.832 7.698 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -1.794 7.414 -2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -2.383 5.405 -1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -1.562 5.079 -2.558 1.00 0.00 H new ATOM 78 N SER A 681 3.006 6.487 -0.246 1.00 0.00 N ATOM 79 CA SER A 681 4.010 6.599 0.821 1.00 0.00 C ATOM 80 C SER A 681 3.733 5.654 2.008 1.00 0.00 C ATOM 81 O SER A 681 4.153 5.921 3.131 1.00 0.00 O ATOM 82 CB SER A 681 4.121 8.065 1.256 1.00 0.00 C ATOM 83 OG SER A 681 4.347 8.912 0.135 1.00 0.00 O ATOM 0 H SER A 681 3.423 6.418 -1.174 1.00 0.00 H new ATOM 0 HA SER A 681 4.971 6.274 0.423 1.00 0.00 H new ATOM 0 HB2 SER A 681 3.207 8.367 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 681 4.937 8.176 1.971 1.00 0.00 H new ATOM 0 HG SER A 681 4.413 9.842 0.436 1.00 0.00 H new ATOM 89 N ASP A 682 3.012 4.565 1.731 1.00 0.00 N ATOM 90 CA ASP A 682 2.402 3.602 2.637 1.00 0.00 C ATOM 91 C ASP A 682 1.920 4.152 3.977 1.00 0.00 C ATOM 92 O ASP A 682 2.038 3.501 5.018 1.00 0.00 O ATOM 93 CB ASP A 682 3.143 2.264 2.703 1.00 0.00 C ATOM 94 CG ASP A 682 2.159 1.190 3.183 1.00 0.00 C ATOM 95 OD1 ASP A 682 0.980 1.182 2.738 1.00 0.00 O ATOM 96 OD2 ASP A 682 2.477 0.426 4.121 1.00 0.00 O ATOM 0 H ASP A 682 2.824 4.314 0.760 1.00 0.00 H new ATOM 0 HA ASP A 682 1.454 3.364 2.155 1.00 0.00 H new ATOM 0 HB2 ASP A 682 3.542 2.002 1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 682 3.991 2.333 3.384 1.00 0.00 H new ATOM 101 N ILE A 683 1.310 5.342 3.944 1.00 0.00 N ATOM 102 CA ILE A 683 0.608 5.884 5.090 1.00 0.00 C ATOM 103 C ILE A 683 -0.405 4.862 5.591 1.00 0.00 C ATOM 104 O ILE A 683 -0.935 4.025 4.850 1.00 0.00 O ATOM 105 CB ILE A 683 -0.025 7.260 4.786 1.00 0.00 C ATOM 106 CG1 ILE A 683 -0.997 7.289 3.593 1.00 0.00 C ATOM 107 CG2 ILE A 683 1.081 8.308 4.634 1.00 0.00 C ATOM 108 CD1 ILE A 683 -1.337 8.702 3.080 1.00 0.00 C ATOM 0 H ILE A 683 1.295 5.946 3.122 1.00 0.00 H new ATOM 0 HA ILE A 683 1.324 6.071 5.890 1.00 0.00 H new ATOM 0 HB ILE A 683 -0.657 7.497 5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 683 -0.565 6.713 2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -1.921 6.789 3.881 1.00 0.00 H new ATOM 0 HG21 ILE A 683 0.635 9.279 4.419 1.00 0.00 H new ATOM 0 HG22 ILE A 683 1.655 8.368 5.559 1.00 0.00 H new ATOM 0 HG23 ILE A 683 1.742 8.023 3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -2.027 8.628 2.240 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -1.801 9.278 3.881 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.424 9.201 2.756 1.00 0.00 H new ATOM 120 N ASP A 684 -0.638 4.884 6.896 1.00 0.00 N ATOM 121 CA ASP A 684 -1.728 4.101 7.430 1.00 0.00 C ATOM 122 C ASP A 684 -3.035 4.766 6.990 1.00 0.00 C ATOM 123 O ASP A 684 -3.108 6.000 7.061 1.00 0.00 O ATOM 124 CB ASP A 684 -1.638 4.002 8.944 1.00 0.00 C ATOM 125 CG ASP A 684 -2.668 2.964 9.345 1.00 0.00 C ATOM 126 OD1 ASP A 684 -2.394 1.772 9.101 1.00 0.00 O ATOM 127 OD2 ASP A 684 -3.792 3.366 9.717 1.00 0.00 O ATOM 0 H ASP A 684 -0.103 5.419 7.580 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.683 3.080 7.050 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.638 3.704 9.259 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -1.847 4.963 9.413 1.00 0.00 H new ATOM 132 N PRO A 685 -4.052 4.014 6.524 1.00 0.00 N ATOM 133 CA PRO A 685 -5.313 4.603 6.108 1.00 0.00 C ATOM 134 C PRO A 685 -5.926 5.450 7.218 1.00 0.00 C ATOM 135 O PRO A 685 -6.522 6.478 6.917 1.00 0.00 O ATOM 136 CB PRO A 685 -6.242 3.436 5.738 1.00 0.00 C ATOM 137 CG PRO A 685 -5.303 2.248 5.544 1.00 0.00 C ATOM 138 CD PRO A 685 -4.159 2.569 6.498 1.00 0.00 C ATOM 0 HA PRO A 685 -5.161 5.271 5.260 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -6.970 3.242 6.526 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -6.805 3.649 4.830 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -5.787 1.304 5.794 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -4.960 2.167 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.360 2.175 7.494 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -3.228 2.115 6.157 1.00 0.00 H new ATOM 146 N GLN A 686 -5.790 5.028 8.480 1.00 0.00 N ATOM 147 CA GLN A 686 -6.410 5.739 9.583 1.00 0.00 C ATOM 148 C GLN A 686 -5.781 7.128 9.701 1.00 0.00 C ATOM 149 O GLN A 686 -6.505 8.108 9.808 1.00 0.00 O ATOM 150 CB GLN A 686 -6.290 4.942 10.892 1.00 0.00 C ATOM 151 CG GLN A 686 -6.949 3.550 10.793 1.00 0.00 C ATOM 152 CD GLN A 686 -6.473 2.602 11.888 1.00 0.00 C ATOM 153 OE1 GLN A 686 -7.223 2.220 12.780 1.00 0.00 O ATOM 154 NE2 GLN A 686 -5.219 2.184 11.825 1.00 0.00 N ATOM 0 H GLN A 686 -5.258 4.202 8.753 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.476 5.855 9.387 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -5.237 4.826 11.149 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -6.755 5.505 11.701 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -8.032 3.658 10.856 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -6.728 3.115 9.818 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -4.609 2.512 11.076 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -4.862 1.534 12.525 1.00 0.00 H new ATOM 163 N VAL A 687 -4.449 7.218 9.610 1.00 0.00 N ATOM 164 CA VAL A 687 -3.739 8.489 9.726 1.00 0.00 C ATOM 165 C VAL A 687 -4.045 9.356 8.500 1.00 0.00 C ATOM 166 O VAL A 687 -4.309 10.548 8.645 1.00 0.00 O ATOM 167 CB VAL A 687 -2.228 8.243 9.928 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.453 9.557 10.112 1.00 0.00 C ATOM 169 CG2 VAL A 687 -1.965 7.374 11.172 1.00 0.00 C ATOM 0 H VAL A 687 -3.840 6.415 9.455 1.00 0.00 H new ATOM 0 HA VAL A 687 -4.083 9.034 10.605 1.00 0.00 H new ATOM 0 HB VAL A 687 -1.885 7.734 9.027 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.394 9.339 10.251 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.582 10.182 9.228 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -1.833 10.084 10.987 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -0.892 7.219 11.287 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -2.356 7.877 12.056 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.461 6.410 11.054 1.00 0.00 H new ATOM 179 N PHE A 688 -4.057 8.786 7.288 1.00 0.00 N ATOM 180 CA PHE A 688 -4.490 9.543 6.125 1.00 0.00 C ATOM 181 C PHE A 688 -5.897 10.120 6.265 1.00 0.00 C ATOM 182 O PHE A 688 -6.112 11.269 5.888 1.00 0.00 O ATOM 183 CB PHE A 688 -4.458 8.685 4.866 1.00 0.00 C ATOM 184 CG PHE A 688 -4.829 9.515 3.656 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.016 10.600 3.288 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.054 9.314 2.996 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.399 11.438 2.240 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.432 10.149 1.927 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.595 11.212 1.546 1.00 0.00 C ATOM 0 H PHE A 688 -3.777 7.824 7.097 1.00 0.00 H new ATOM 0 HA PHE A 688 -3.784 10.370 6.048 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.463 8.260 4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.151 7.850 4.969 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.093 10.786 3.817 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -6.709 8.515 3.311 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.768 12.269 1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.360 9.974 1.403 1.00 0.00 H new ATOM 0 HZ PHE A 688 -5.873 11.852 0.722 1.00 0.00 H new ATOM 199 N TYR A 689 -6.865 9.340 6.744 1.00 0.00 N ATOM 200 CA TYR A 689 -8.253 9.774 6.795 1.00 0.00 C ATOM 201 C TYR A 689 -8.546 10.590 8.071 1.00 0.00 C ATOM 202 O TYR A 689 -9.645 11.126 8.203 1.00 0.00 O ATOM 203 CB TYR A 689 -9.180 8.568 6.568 1.00 0.00 C ATOM 204 CG TYR A 689 -9.137 7.941 5.173 1.00 0.00 C ATOM 205 CD1 TYR A 689 -9.391 8.713 4.023 1.00 0.00 C ATOM 206 CD2 TYR A 689 -8.874 6.564 5.023 1.00 0.00 C ATOM 207 CE1 TYR A 689 -9.315 8.140 2.739 1.00 0.00 C ATOM 208 CE2 TYR A 689 -8.785 5.983 3.746 1.00 0.00 C ATOM 209 CZ TYR A 689 -8.978 6.778 2.593 1.00 0.00 C ATOM 210 OH TYR A 689 -8.829 6.244 1.350 1.00 0.00 O ATOM 0 H TYR A 689 -6.708 8.399 7.104 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.456 10.472 5.983 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -8.928 7.799 7.298 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.204 8.879 6.773 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -9.647 9.757 4.127 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -8.739 5.948 5.900 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -9.515 8.743 1.866 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -8.569 4.930 3.646 1.00 0.00 H new ATOM 0 HH TYR A 689 -8.596 5.295 1.427 1.00 0.00 H new ATOM 220 N GLU A 690 -7.589 10.702 8.998 1.00 0.00 N ATOM 221 CA GLU A 690 -7.631 11.626 10.137 1.00 0.00 C ATOM 222 C GLU A 690 -7.295 13.048 9.650 1.00 0.00 C ATOM 223 O GLU A 690 -7.700 14.040 10.264 1.00 0.00 O ATOM 224 CB GLU A 690 -6.646 11.129 11.219 1.00 0.00 C ATOM 225 CG GLU A 690 -6.563 12.010 12.480 1.00 0.00 C ATOM 226 CD GLU A 690 -5.660 11.424 13.581 1.00 0.00 C ATOM 227 OE1 GLU A 690 -4.680 10.711 13.245 1.00 0.00 O ATOM 228 OE2 GLU A 690 -5.942 11.712 14.769 1.00 0.00 O ATOM 0 H GLU A 690 -6.740 10.137 8.976 1.00 0.00 H new ATOM 0 HA GLU A 690 -8.627 11.658 10.579 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -6.936 10.121 11.517 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -5.652 11.058 10.778 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -6.189 12.995 12.201 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -7.567 12.151 12.881 1.00 0.00 H new ATOM 235 N LEU A 691 -6.604 13.168 8.508 1.00 0.00 N ATOM 236 CA LEU A 691 -6.319 14.457 7.894 1.00 0.00 C ATOM 237 C LEU A 691 -7.630 15.189 7.580 1.00 0.00 C ATOM 238 O LEU A 691 -8.627 14.538 7.254 1.00 0.00 O ATOM 239 CB LEU A 691 -5.497 14.294 6.606 1.00 0.00 C ATOM 240 CG LEU A 691 -4.103 13.676 6.811 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.385 13.554 5.463 1.00 0.00 C ATOM 242 CD2 LEU A 691 -3.219 14.504 7.756 1.00 0.00 C ATOM 0 H LEU A 691 -6.231 12.372 7.991 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.732 15.043 8.601 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.058 13.671 5.909 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.382 15.272 6.138 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.260 12.697 7.263 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.399 13.116 5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -3.967 12.917 4.797 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.278 14.543 5.017 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.248 14.020 7.863 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -3.083 15.504 7.344 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.698 14.576 8.732 1.00 0.00 H new ATOM 254 N PRO A 692 -7.636 16.538 7.588 1.00 0.00 N ATOM 255 CA PRO A 692 -8.809 17.332 7.260 1.00 0.00 C ATOM 256 C PRO A 692 -9.372 16.923 5.907 1.00 0.00 C ATOM 257 O PRO A 692 -8.611 16.605 4.989 1.00 0.00 O ATOM 258 CB PRO A 692 -8.357 18.797 7.234 1.00 0.00 C ATOM 259 CG PRO A 692 -7.064 18.793 8.046 1.00 0.00 C ATOM 260 CD PRO A 692 -6.492 17.403 7.786 1.00 0.00 C ATOM 0 HA PRO A 692 -9.599 17.180 7.995 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -8.189 19.146 6.215 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -9.105 19.455 7.676 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -6.381 19.577 7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -7.254 18.958 9.107 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.846 17.404 6.908 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.887 17.065 8.627 1.00 0.00 H new ATOM 268 N GLU A 693 -10.691 17.022 5.764 1.00 0.00 N ATOM 269 CA GLU A 693 -11.411 16.564 4.582 1.00 0.00 C ATOM 270 C GLU A 693 -10.759 17.071 3.302 1.00 0.00 C ATOM 271 O GLU A 693 -10.442 16.293 2.399 1.00 0.00 O ATOM 272 CB GLU A 693 -12.886 17.003 4.717 1.00 0.00 C ATOM 273 CG GLU A 693 -13.811 16.619 3.547 1.00 0.00 C ATOM 274 CD GLU A 693 -13.943 15.108 3.324 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.248 14.327 4.004 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.579 14.691 2.334 1.00 0.00 O ATOM 0 H GLU A 693 -11.297 17.429 6.477 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.373 15.477 4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.291 16.571 5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.913 18.086 4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.801 17.037 3.729 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.434 17.079 2.634 1.00 0.00 H new ATOM 283 N ALA A 694 -10.467 18.369 3.259 1.00 0.00 N ATOM 284 CA ALA A 694 -9.878 18.972 2.084 1.00 0.00 C ATOM 285 C ALA A 694 -8.436 18.549 1.832 1.00 0.00 C ATOM 286 O ALA A 694 -8.027 18.545 0.677 1.00 0.00 O ATOM 287 CB ALA A 694 -10.004 20.489 2.185 1.00 0.00 C ATOM 0 H ALA A 694 -10.632 19.017 4.029 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.432 18.608 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.562 20.950 1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -11.057 20.763 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.483 20.839 3.076 1.00 0.00 H new ATOM 293 N VAL A 695 -7.684 18.150 2.859 1.00 0.00 N ATOM 294 CA VAL A 695 -6.364 17.583 2.647 1.00 0.00 C ATOM 295 C VAL A 695 -6.516 16.200 2.027 1.00 0.00 C ATOM 296 O VAL A 695 -5.802 15.889 1.078 1.00 0.00 O ATOM 297 CB VAL A 695 -5.542 17.523 3.946 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.196 16.815 3.727 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.287 18.941 4.483 1.00 0.00 C ATOM 0 H VAL A 695 -7.969 18.211 3.836 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.811 18.231 1.967 1.00 0.00 H new ATOM 0 HB VAL A 695 -6.120 16.953 4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.641 16.790 4.665 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.373 15.796 3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.618 17.356 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.704 18.883 5.402 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.736 19.518 3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -6.240 19.429 4.688 1.00 0.00 H new ATOM 309 N GLN A 696 -7.445 15.375 2.520 1.00 0.00 N ATOM 310 CA GLN A 696 -7.653 14.053 1.941 1.00 0.00 C ATOM 311 C GLN A 696 -8.009 14.199 0.465 1.00 0.00 C ATOM 312 O GLN A 696 -7.477 13.496 -0.394 1.00 0.00 O ATOM 313 CB GLN A 696 -8.809 13.310 2.610 1.00 0.00 C ATOM 314 CG GLN A 696 -8.696 13.026 4.106 1.00 0.00 C ATOM 315 CD GLN A 696 -10.045 12.515 4.612 1.00 0.00 C ATOM 316 OE1 GLN A 696 -10.816 11.926 3.852 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.368 12.769 5.863 1.00 0.00 N ATOM 0 H GLN A 696 -8.054 15.598 3.307 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.730 13.491 2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.719 13.887 2.445 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -8.938 12.357 2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -7.918 12.286 4.292 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.410 13.931 4.642 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.710 13.258 6.470 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.276 12.476 6.225 1.00 0.00 H new ATOM 326 N LYS A 697 -8.946 15.109 0.175 1.00 0.00 N ATOM 327 CA LYS A 697 -9.397 15.344 -1.188 1.00 0.00 C ATOM 328 C LYS A 697 -8.241 15.877 -2.034 1.00 0.00 C ATOM 329 O LYS A 697 -8.088 15.411 -3.157 1.00 0.00 O ATOM 330 CB LYS A 697 -10.610 16.286 -1.225 1.00 0.00 C ATOM 331 CG LYS A 697 -11.972 15.566 -1.203 1.00 0.00 C ATOM 332 CD LYS A 697 -12.431 14.978 0.140 1.00 0.00 C ATOM 333 CE LYS A 697 -11.853 13.600 0.525 1.00 0.00 C ATOM 334 NZ LYS A 697 -12.442 13.077 1.784 1.00 0.00 N ATOM 0 H LYS A 697 -9.404 15.693 0.874 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.725 14.396 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.556 16.963 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.551 16.900 -2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.732 16.270 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -11.939 14.757 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -12.175 15.687 0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -13.518 14.899 0.123 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -12.038 12.892 -0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -10.772 13.680 0.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -12.271 12.053 1.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.002 13.553 2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.466 13.258 1.789 1.00 0.00 H new ATOM 348 N GLU A 698 -7.438 16.812 -1.525 1.00 0.00 N ATOM 349 CA GLU A 698 -6.333 17.403 -2.274 1.00 0.00 C ATOM 350 C GLU A 698 -5.244 16.371 -2.549 1.00 0.00 C ATOM 351 O GLU A 698 -4.706 16.334 -3.645 1.00 0.00 O ATOM 352 CB GLU A 698 -5.791 18.616 -1.495 1.00 0.00 C ATOM 353 CG GLU A 698 -4.528 19.280 -2.065 1.00 0.00 C ATOM 354 CD GLU A 698 -4.688 19.928 -3.448 1.00 0.00 C ATOM 355 OE1 GLU A 698 -5.629 19.608 -4.205 1.00 0.00 O ATOM 356 OE2 GLU A 698 -3.802 20.731 -3.814 1.00 0.00 O ATOM 0 H GLU A 698 -7.537 17.180 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.691 17.743 -3.246 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -6.578 19.368 -1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -5.581 18.301 -0.473 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -4.191 20.042 -1.363 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -3.739 18.530 -2.124 1.00 0.00 H new ATOM 363 N LEU A 699 -4.940 15.489 -1.595 1.00 0.00 N ATOM 364 CA LEU A 699 -3.973 14.410 -1.779 1.00 0.00 C ATOM 365 C LEU A 699 -4.484 13.445 -2.848 1.00 0.00 C ATOM 366 O LEU A 699 -3.720 13.059 -3.727 1.00 0.00 O ATOM 367 CB LEU A 699 -3.726 13.702 -0.431 1.00 0.00 C ATOM 368 CG LEU A 699 -2.673 14.311 0.531 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.346 13.550 0.464 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.406 15.814 0.360 1.00 0.00 C ATOM 0 H LEU A 699 -5.362 15.505 -0.667 1.00 0.00 H new ATOM 0 HA LEU A 699 -3.019 14.811 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.676 13.656 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.429 12.675 -0.643 1.00 0.00 H new ATOM 0 HG LEU A 699 -3.131 14.198 1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.631 14.004 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.509 12.509 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -0.952 13.594 -0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.655 16.134 1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.045 16.007 -0.650 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.329 16.369 0.527 1.00 0.00 H new ATOM 382 N LEU A 700 -5.773 13.090 -2.837 1.00 0.00 N ATOM 383 CA LEU A 700 -6.361 12.264 -3.892 1.00 0.00 C ATOM 384 C LEU A 700 -6.318 12.988 -5.241 1.00 0.00 C ATOM 385 O LEU A 700 -6.007 12.361 -6.257 1.00 0.00 O ATOM 386 CB LEU A 700 -7.795 11.857 -3.516 1.00 0.00 C ATOM 387 CG LEU A 700 -7.840 10.728 -2.466 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.221 10.661 -1.801 1.00 0.00 C ATOM 389 CD2 LEU A 700 -7.536 9.360 -3.101 1.00 0.00 C ATOM 0 H LEU A 700 -6.429 13.364 -2.106 1.00 0.00 H new ATOM 0 HA LEU A 700 -5.769 11.354 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.325 12.727 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.323 11.534 -4.413 1.00 0.00 H new ATOM 0 HG LEU A 700 -7.079 10.955 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -9.231 9.858 -1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.434 11.609 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -9.981 10.468 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -7.576 8.586 -2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.275 9.145 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.541 9.379 -3.547 1.00 0.00 H new ATOM 401 N ALA A 701 -6.601 14.295 -5.268 1.00 0.00 N ATOM 402 CA ALA A 701 -6.504 15.097 -6.478 1.00 0.00 C ATOM 403 C ALA A 701 -5.065 15.124 -6.982 1.00 0.00 C ATOM 404 O ALA A 701 -4.858 14.985 -8.185 1.00 0.00 O ATOM 405 CB ALA A 701 -7.022 16.520 -6.236 1.00 0.00 C ATOM 0 H ALA A 701 -6.903 14.820 -4.448 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.130 14.639 -7.243 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -6.939 17.099 -7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -8.066 16.479 -5.926 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.430 16.995 -5.454 1.00 0.00 H new ATOM 411 N GLU A 702 -4.080 15.245 -6.091 1.00 0.00 N ATOM 412 CA GLU A 702 -2.669 15.205 -6.434 1.00 0.00 C ATOM 413 C GLU A 702 -2.365 13.859 -7.077 1.00 0.00 C ATOM 414 O GLU A 702 -1.945 13.794 -8.229 1.00 0.00 O ATOM 415 CB GLU A 702 -1.787 15.485 -5.204 1.00 0.00 C ATOM 416 CG GLU A 702 -0.317 15.726 -5.588 1.00 0.00 C ATOM 417 CD GLU A 702 -0.172 17.016 -6.400 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.017 18.092 -5.783 1.00 0.00 O ATOM 419 OE2 GLU A 702 -0.351 16.974 -7.636 1.00 0.00 O ATOM 0 H GLU A 702 -4.250 15.376 -5.094 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.437 15.993 -7.150 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -2.170 16.357 -4.675 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -1.848 14.642 -4.516 1.00 0.00 H new ATOM 0 HG2 GLU A 702 0.294 15.787 -4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 702 0.055 14.882 -6.168 1.00 0.00 H new ATOM 426 N TRP A 703 -2.705 12.770 -6.387 1.00 0.00 N ATOM 427 CA TRP A 703 -2.551 11.404 -6.871 1.00 0.00 C ATOM 428 C TRP A 703 -3.471 11.073 -8.061 1.00 0.00 C ATOM 429 O TRP A 703 -3.445 9.940 -8.553 1.00 0.00 O ATOM 430 CB TRP A 703 -2.796 10.452 -5.688 1.00 0.00 C ATOM 431 CG TRP A 703 -1.924 10.621 -4.479 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.635 11.030 -4.452 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.295 10.409 -3.085 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.186 11.079 -3.144 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.165 10.679 -2.260 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.490 10.024 -2.440 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.204 10.526 -0.866 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.555 9.911 -1.040 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.412 10.152 -0.258 1.00 0.00 C ATOM 0 H TRP A 703 -3.106 12.819 -5.450 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.539 11.283 -7.257 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -3.834 10.564 -5.374 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -2.680 9.430 -6.048 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.045 11.281 -5.321 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.751 11.374 -2.869 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.369 9.813 -3.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.319 10.693 -0.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.485 9.638 -0.564 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.464 10.049 0.816 1.00 0.00 H new ATOM 450 N LYS A 704 -4.297 12.011 -8.543 1.00 0.00 N ATOM 451 CA LYS A 704 -5.045 11.877 -9.797 1.00 0.00 C ATOM 452 C LYS A 704 -4.814 13.038 -10.780 1.00 0.00 C ATOM 453 O LYS A 704 -5.494 13.110 -11.802 1.00 0.00 O ATOM 454 CB LYS A 704 -6.504 11.517 -9.473 1.00 0.00 C ATOM 455 CG LYS A 704 -7.359 10.987 -10.638 1.00 0.00 C ATOM 456 CD LYS A 704 -6.722 9.935 -11.569 1.00 0.00 C ATOM 457 CE LYS A 704 -6.278 8.618 -10.909 1.00 0.00 C ATOM 458 NZ LYS A 704 -4.845 8.592 -10.547 1.00 0.00 N ATOM 0 H LYS A 704 -4.466 12.896 -8.065 1.00 0.00 H new ATOM 0 HA LYS A 704 -4.652 11.044 -10.379 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.502 10.766 -8.683 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -6.992 12.404 -9.069 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.269 10.558 -10.219 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.660 11.838 -11.249 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -7.437 9.698 -12.357 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -5.854 10.386 -12.051 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -6.874 8.452 -10.012 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -6.488 7.792 -11.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -4.575 7.628 -10.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -4.275 8.887 -11.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -4.675 9.243 -9.754 1.00 0.00 H new ATOM 472 N ARG A 705 -3.828 13.908 -10.525 1.00 0.00 N ATOM 473 CA ARG A 705 -3.342 14.922 -11.470 1.00 0.00 C ATOM 474 C ARG A 705 -1.868 14.676 -11.812 1.00 0.00 C ATOM 475 O ARG A 705 -1.231 15.544 -12.401 1.00 0.00 O ATOM 476 CB ARG A 705 -3.655 16.351 -10.976 1.00 0.00 C ATOM 477 CG ARG A 705 -2.774 16.878 -9.831 1.00 0.00 C ATOM 478 CD ARG A 705 -3.504 17.969 -9.023 1.00 0.00 C ATOM 479 NE ARG A 705 -2.729 18.435 -7.856 1.00 0.00 N ATOM 480 CZ ARG A 705 -3.214 19.071 -6.774 1.00 0.00 C ATOM 481 NH1 ARG A 705 -4.504 19.389 -6.695 1.00 0.00 N ATOM 482 NH2 ARG A 705 -2.418 19.395 -5.769 1.00 0.00 N ATOM 0 H ARG A 705 -3.334 13.927 -9.633 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.885 14.827 -12.410 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -3.565 17.034 -11.821 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -4.695 16.382 -10.651 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -2.500 16.055 -9.171 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -1.847 17.282 -10.238 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -3.715 18.817 -9.675 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -4.464 17.581 -8.684 1.00 0.00 H new ATOM 0 HE ARG A 705 -1.725 18.257 -7.872 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -5.136 19.151 -7.459 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -4.861 19.871 -5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -1.426 19.163 -5.809 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -2.796 19.877 -4.954 1.00 0.00 H new ATOM 496 N THR A 706 -1.340 13.496 -11.476 1.00 0.00 N ATOM 497 CA THR A 706 0.062 13.099 -11.636 1.00 0.00 C ATOM 498 C THR A 706 0.185 11.712 -12.298 1.00 0.00 C ATOM 499 O THR A 706 1.282 11.278 -12.654 1.00 0.00 O ATOM 500 CB THR A 706 0.717 13.116 -10.242 1.00 0.00 C ATOM 501 OG1 THR A 706 -0.053 12.398 -9.300 1.00 0.00 O ATOM 502 CG2 THR A 706 0.920 14.546 -9.726 1.00 0.00 C ATOM 0 H THR A 706 -1.907 12.755 -11.064 1.00 0.00 H new ATOM 0 HA THR A 706 0.573 13.798 -12.298 1.00 0.00 H new ATOM 0 HB THR A 706 1.689 12.637 -10.356 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.686 13.006 -8.863 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.384 14.515 -8.740 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.565 15.093 -10.414 1.00 0.00 H new ATOM 0 HG23 THR A 706 -0.045 15.048 -9.657 1.00 0.00 H new ATOM 510 N GLY A 707 -0.945 11.026 -12.481 1.00 0.00 N ATOM 511 CA GLY A 707 -1.117 9.647 -12.881 1.00 0.00 C ATOM 512 C GLY A 707 -2.521 9.288 -12.429 1.00 0.00 C ATOM 513 O GLY A 707 -3.311 10.211 -12.124 1.00 0.00 O ATOM 514 OXT GLY A 707 -2.840 8.092 -12.289 1.00 0.00 O ATOM 0 H GLY A 707 -1.848 11.478 -12.335 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -1.006 9.530 -13.959 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -0.373 9.003 -12.412 1.00 0.00 H new