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= 1.32 K(o=1.8,f=-2.7) USER MOD Set 1.2: A 697 LYS NZ :NH3+ -146:sc= 0.453! (180deg=-0.687!) USER MOD Single : A 681 SER OG : rot 180:sc= 0.0673 USER MOD Single : A 686 GLN : amide:sc= 0.626 K(o=0.63,f=-0.43) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 704 LYS NZ :NH3+ -143:sc= 0.721 (180deg=-0.133!) USER MOD Single : A 706 THR OG1 : rot -79:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 0.024 5.225 -0.406 1.00 0.00 N ATOM 65 CA PRO A 680 1.479 5.332 -0.428 1.00 0.00 C ATOM 66 C PRO A 680 2.161 4.706 0.799 1.00 0.00 C ATOM 67 O PRO A 680 1.570 4.536 1.869 1.00 0.00 O ATOM 68 CB PRO A 680 1.769 6.823 -0.564 1.00 0.00 C ATOM 69 CG PRO A 680 0.605 7.302 -1.426 1.00 0.00 C ATOM 70 CD PRO A 680 -0.572 6.428 -0.983 1.00 0.00 C ATOM 0 HA PRO A 680 1.896 4.762 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 680 1.791 7.323 0.404 1.00 0.00 H new ATOM 0 HB3 PRO A 680 2.732 7.008 -1.041 1.00 0.00 H new ATOM 0 HG2 PRO A 680 0.399 8.360 -1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 680 0.817 7.177 -2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.192 6.947 -0.252 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -1.215 6.180 -1.827 1.00 0.00 H new ATOM 78 N SER A 681 3.437 4.364 0.630 1.00 0.00 N ATOM 79 CA SER A 681 4.227 3.562 1.556 1.00 0.00 C ATOM 80 C SER A 681 4.143 4.019 3.019 1.00 0.00 C ATOM 81 O SER A 681 4.077 3.173 3.910 1.00 0.00 O ATOM 82 CB SER A 681 5.679 3.550 1.053 1.00 0.00 C ATOM 83 OG SER A 681 5.730 3.416 -0.365 1.00 0.00 O ATOM 0 H SER A 681 3.969 4.652 -0.191 1.00 0.00 H new ATOM 0 HA SER A 681 3.810 2.555 1.567 1.00 0.00 H new ATOM 0 HB2 SER A 681 6.178 4.471 1.352 1.00 0.00 H new ATOM 0 HB3 SER A 681 6.222 2.727 1.519 1.00 0.00 H new ATOM 0 HG SER A 681 6.665 3.413 -0.660 1.00 0.00 H new ATOM 89 N ASP A 682 4.098 5.326 3.272 1.00 0.00 N ATOM 90 CA ASP A 682 4.024 5.929 4.595 1.00 0.00 C ATOM 91 C ASP A 682 2.591 5.887 5.135 1.00 0.00 C ATOM 92 O ASP A 682 2.300 5.082 6.021 1.00 0.00 O ATOM 93 CB ASP A 682 4.606 7.361 4.545 1.00 0.00 C ATOM 94 CG ASP A 682 3.821 8.315 3.637 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.549 7.910 2.480 1.00 0.00 O ATOM 96 OD2 ASP A 682 3.412 9.385 4.129 1.00 0.00 O ATOM 0 H ASP A 682 4.113 6.021 2.526 1.00 0.00 H new ATOM 0 HA ASP A 682 4.629 5.353 5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 682 4.627 7.770 5.555 1.00 0.00 H new ATOM 0 HB3 ASP A 682 5.639 7.312 4.199 1.00 0.00 H new ATOM 101 N ILE A 683 1.673 6.671 4.573 1.00 0.00 N ATOM 102 CA ILE A 683 0.323 6.909 5.085 1.00 0.00 C ATOM 103 C ILE A 683 -0.479 5.614 5.122 1.00 0.00 C ATOM 104 O ILE A 683 -0.711 4.977 4.098 1.00 0.00 O ATOM 105 CB ILE A 683 -0.440 7.965 4.247 1.00 0.00 C ATOM 106 CG1 ILE A 683 -0.031 7.960 2.764 1.00 0.00 C ATOM 107 CG2 ILE A 683 -0.313 9.379 4.824 1.00 0.00 C ATOM 108 CD1 ILE A 683 -0.952 8.800 1.886 1.00 0.00 C ATOM 0 H ILE A 683 1.857 7.181 3.709 1.00 0.00 H new ATOM 0 HA ILE A 683 0.436 7.296 6.098 1.00 0.00 H new ATOM 0 HB ILE A 683 -1.487 7.669 4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 683 0.989 8.335 2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -0.027 6.933 2.398 1.00 0.00 H new ATOM 0 HG21 ILE A 683 -0.867 10.079 4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 683 -0.720 9.397 5.835 1.00 0.00 H new ATOM 0 HG23 ILE A 683 0.738 9.668 4.850 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -0.610 8.755 0.852 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -1.969 8.412 1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -0.937 9.835 2.228 1.00 0.00 H new ATOM 120 N ASP A 684 -0.883 5.189 6.310 1.00 0.00 N ATOM 121 CA ASP A 684 -1.846 4.101 6.464 1.00 0.00 C ATOM 122 C ASP A 684 -3.247 4.703 6.286 1.00 0.00 C ATOM 123 O ASP A 684 -3.383 5.920 6.434 1.00 0.00 O ATOM 124 CB ASP A 684 -1.661 3.414 7.827 1.00 0.00 C ATOM 125 CG ASP A 684 -1.649 1.897 7.647 1.00 0.00 C ATOM 126 OD1 ASP A 684 -0.765 1.401 6.918 1.00 0.00 O ATOM 127 OD2 ASP A 684 -2.565 1.214 8.141 1.00 0.00 O ATOM 0 H ASP A 684 -0.557 5.584 7.192 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.696 3.324 5.715 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.728 3.742 8.286 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -2.467 3.703 8.502 1.00 0.00 H new ATOM 132 N PRO A 685 -4.308 3.929 5.985 1.00 0.00 N ATOM 133 CA PRO A 685 -5.622 4.484 5.698 1.00 0.00 C ATOM 134 C PRO A 685 -6.150 5.304 6.866 1.00 0.00 C ATOM 135 O PRO A 685 -6.744 6.356 6.649 1.00 0.00 O ATOM 136 CB PRO A 685 -6.555 3.295 5.411 1.00 0.00 C ATOM 137 CG PRO A 685 -5.612 2.120 5.180 1.00 0.00 C ATOM 138 CD PRO A 685 -4.400 2.490 6.028 1.00 0.00 C ATOM 0 HA PRO A 685 -5.567 5.159 4.844 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -7.227 3.106 6.248 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -7.179 3.482 4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -6.056 1.176 5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -5.351 2.011 4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.518 2.137 7.053 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -3.494 2.029 5.635 1.00 0.00 H new ATOM 146 N GLN A 686 -5.890 4.830 8.090 1.00 0.00 N ATOM 147 CA GLN A 686 -6.249 5.554 9.290 1.00 0.00 C ATOM 148 C GLN A 686 -5.614 6.940 9.273 1.00 0.00 C ATOM 149 O GLN A 686 -6.319 7.941 9.305 1.00 0.00 O ATOM 150 CB GLN A 686 -5.819 4.761 10.538 1.00 0.00 C ATOM 151 CG GLN A 686 -6.897 3.786 11.034 1.00 0.00 C ATOM 152 CD GLN A 686 -8.244 4.458 11.319 1.00 0.00 C ATOM 153 OE1 GLN A 686 -9.280 3.990 10.855 1.00 0.00 O ATOM 154 NE2 GLN A 686 -8.277 5.566 12.040 1.00 0.00 N ATOM 0 H GLN A 686 -5.427 3.938 8.264 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.332 5.676 9.325 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -4.910 4.204 10.311 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -5.574 5.459 11.338 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -7.040 3.005 10.287 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -6.544 3.298 11.942 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -7.414 5.951 12.423 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -9.166 6.036 12.213 1.00 0.00 H new ATOM 163 N VAL A 687 -4.292 6.986 9.103 1.00 0.00 N ATOM 164 CA VAL A 687 -3.525 8.221 9.179 1.00 0.00 C ATOM 165 C VAL A 687 -3.931 9.149 8.033 1.00 0.00 C ATOM 166 O VAL A 687 -3.969 10.363 8.211 1.00 0.00 O ATOM 167 CB VAL A 687 -2.010 7.917 9.189 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.197 9.163 9.566 1.00 0.00 C ATOM 169 CG2 VAL A 687 -1.644 6.794 10.178 1.00 0.00 C ATOM 0 H VAL A 687 -3.724 6.161 8.908 1.00 0.00 H new ATOM 0 HA VAL A 687 -3.746 8.736 10.114 1.00 0.00 H new ATOM 0 HB VAL A 687 -1.765 7.596 8.177 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.135 8.918 9.565 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.388 9.955 8.842 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -1.490 9.502 10.560 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -0.569 6.618 10.147 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -1.935 7.088 11.186 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.169 5.880 9.901 1.00 0.00 H new ATOM 179 N PHE A 688 -4.278 8.593 6.868 1.00 0.00 N ATOM 180 CA PHE A 688 -4.733 9.386 5.744 1.00 0.00 C ATOM 181 C PHE A 688 -6.098 10.022 6.003 1.00 0.00 C ATOM 182 O PHE A 688 -6.320 11.161 5.597 1.00 0.00 O ATOM 183 CB PHE A 688 -4.808 8.540 4.472 1.00 0.00 C ATOM 184 CG PHE A 688 -5.174 9.422 3.302 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.214 10.315 2.805 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.491 9.456 2.806 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.553 11.217 1.791 1.00 0.00 C ATOM 188 CE2 PHE A 688 -6.818 10.327 1.754 1.00 0.00 C ATOM 189 CZ PHE A 688 -5.840 11.197 1.239 1.00 0.00 C ATOM 0 H PHE A 688 -4.249 7.589 6.688 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.001 10.183 5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -3.850 8.054 4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.549 7.750 4.591 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.211 10.306 3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -7.247 8.814 3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.823 11.928 1.434 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -7.816 10.329 1.342 1.00 0.00 H new ATOM 0 HZ PHE A 688 -6.082 11.852 0.415 1.00 0.00 H new ATOM 199 N TYR A 689 -7.027 9.314 6.642 1.00 0.00 N ATOM 200 CA TYR A 689 -8.358 9.848 6.899 1.00 0.00 C ATOM 201 C TYR A 689 -8.389 10.702 8.173 1.00 0.00 C ATOM 202 O TYR A 689 -9.307 11.504 8.342 1.00 0.00 O ATOM 203 CB TYR A 689 -9.378 8.705 6.902 1.00 0.00 C ATOM 204 CG TYR A 689 -9.636 8.070 5.540 1.00 0.00 C ATOM 205 CD1 TYR A 689 -10.014 8.862 4.436 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.525 6.673 5.380 1.00 0.00 C ATOM 207 CE1 TYR A 689 -10.253 8.272 3.182 1.00 0.00 C ATOM 208 CE2 TYR A 689 -9.770 6.073 4.133 1.00 0.00 C ATOM 209 CZ TYR A 689 -10.136 6.873 3.026 1.00 0.00 C ATOM 210 OH TYR A 689 -10.394 6.301 1.815 1.00 0.00 O ATOM 0 H TYR A 689 -6.880 8.367 6.991 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.637 10.529 6.095 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.033 7.931 7.588 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.322 9.081 7.296 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -10.121 9.930 4.555 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -9.249 6.058 6.224 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -10.526 8.889 2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -9.679 5.003 4.020 1.00 0.00 H new ATOM 0 HH TYR A 689 -10.266 5.331 1.877 1.00 0.00 H new ATOM 220 N GLU A 690 -7.380 10.579 9.039 1.00 0.00 N ATOM 221 CA GLU A 690 -7.144 11.471 10.175 1.00 0.00 C ATOM 222 C GLU A 690 -6.643 12.842 9.686 1.00 0.00 C ATOM 223 O GLU A 690 -6.655 13.813 10.450 1.00 0.00 O ATOM 224 CB GLU A 690 -6.142 10.795 11.137 1.00 0.00 C ATOM 225 CG GLU A 690 -6.784 9.658 11.965 1.00 0.00 C ATOM 226 CD GLU A 690 -5.818 8.538 12.406 1.00 0.00 C ATOM 227 OE1 GLU A 690 -4.590 8.773 12.494 1.00 0.00 O ATOM 228 OE2 GLU A 690 -6.323 7.415 12.650 1.00 0.00 O ATOM 0 H GLU A 690 -6.686 9.835 8.966 1.00 0.00 H new ATOM 0 HA GLU A 690 -8.074 11.650 10.714 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -5.307 10.394 10.562 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -5.732 11.545 11.814 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -7.241 10.092 12.854 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -7.587 9.212 11.378 1.00 0.00 H new ATOM 235 N LEU A 691 -6.224 12.956 8.414 1.00 0.00 N ATOM 236 CA LEU A 691 -5.934 14.243 7.786 1.00 0.00 C ATOM 237 C LEU A 691 -7.237 15.042 7.638 1.00 0.00 C ATOM 238 O LEU A 691 -8.302 14.445 7.446 1.00 0.00 O ATOM 239 CB LEU A 691 -5.297 14.066 6.396 1.00 0.00 C ATOM 240 CG LEU A 691 -3.973 13.281 6.376 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.460 13.145 4.938 1.00 0.00 C ATOM 242 CD2 LEU A 691 -2.874 13.920 7.237 1.00 0.00 C ATOM 0 H LEU A 691 -6.079 12.156 7.798 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.226 14.774 8.423 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.012 13.558 5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.122 15.052 5.966 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.195 12.303 6.802 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.523 12.588 4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.198 12.614 4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.293 14.136 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -1.968 13.316 7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -2.664 14.925 6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.208 13.973 8.273 1.00 0.00 H new ATOM 254 N PRO A 692 -7.179 16.390 7.636 1.00 0.00 N ATOM 255 CA PRO A 692 -8.351 17.220 7.413 1.00 0.00 C ATOM 256 C PRO A 692 -9.023 16.835 6.101 1.00 0.00 C ATOM 257 O PRO A 692 -8.329 16.594 5.113 1.00 0.00 O ATOM 258 CB PRO A 692 -7.861 18.675 7.348 1.00 0.00 C ATOM 259 CG PRO A 692 -6.471 18.622 7.982 1.00 0.00 C ATOM 260 CD PRO A 692 -5.987 17.212 7.656 1.00 0.00 C ATOM 0 HA PRO A 692 -9.080 17.089 8.212 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -7.818 19.037 6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -8.524 19.345 7.895 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -5.809 19.381 7.564 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -6.513 18.794 9.058 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.475 17.185 6.694 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.278 16.857 8.404 1.00 0.00 H new ATOM 268 N GLU A 693 -10.356 16.898 6.083 1.00 0.00 N ATOM 269 CA GLU A 693 -11.229 16.680 4.933 1.00 0.00 C ATOM 270 C GLU A 693 -10.548 17.099 3.631 1.00 0.00 C ATOM 271 O GLU A 693 -10.210 16.272 2.783 1.00 0.00 O ATOM 272 CB GLU A 693 -12.527 17.472 5.210 1.00 0.00 C ATOM 273 CG GLU A 693 -13.534 17.543 4.046 1.00 0.00 C ATOM 274 CD GLU A 693 -14.037 16.175 3.591 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.872 15.174 4.320 1.00 0.00 O ATOM 276 OE2 GLU A 693 -14.468 16.065 2.429 1.00 0.00 O ATOM 0 H GLU A 693 -10.886 17.117 6.927 1.00 0.00 H new ATOM 0 HA GLU A 693 -11.459 15.622 4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -13.026 17.025 6.070 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.256 18.489 5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -14.386 18.152 4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -13.066 18.048 3.201 1.00 0.00 H new ATOM 283 N ALA A 694 -10.251 18.390 3.511 1.00 0.00 N ATOM 284 CA ALA A 694 -9.763 18.942 2.267 1.00 0.00 C ATOM 285 C ALA A 694 -8.364 18.475 1.884 1.00 0.00 C ATOM 286 O ALA A 694 -8.056 18.468 0.697 1.00 0.00 O ATOM 287 CB ALA A 694 -9.817 20.463 2.365 1.00 0.00 C ATOM 0 H ALA A 694 -10.343 19.069 4.267 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.409 18.576 1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.453 20.901 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.846 20.780 2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.191 20.797 3.193 1.00 0.00 H new ATOM 293 N VAL A 695 -7.536 18.049 2.840 1.00 0.00 N ATOM 294 CA VAL A 695 -6.246 17.468 2.515 1.00 0.00 C ATOM 295 C VAL A 695 -6.455 16.109 1.855 1.00 0.00 C ATOM 296 O VAL A 695 -5.718 15.762 0.937 1.00 0.00 O ATOM 297 CB VAL A 695 -5.341 17.357 3.760 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.021 16.623 3.468 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.023 18.758 4.308 1.00 0.00 C ATOM 0 H VAL A 695 -7.740 18.098 3.838 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.732 18.127 1.815 1.00 0.00 H new ATOM 0 HB VAL A 695 -5.892 16.774 4.498 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.423 16.574 4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.236 15.613 3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.467 17.162 2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.384 18.669 5.186 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.509 19.340 3.543 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -5.950 19.260 4.584 1.00 0.00 H new ATOM 309 N GLN A 696 -7.461 15.343 2.285 1.00 0.00 N ATOM 310 CA GLN A 696 -7.689 14.016 1.738 1.00 0.00 C ATOM 311 C GLN A 696 -8.088 14.186 0.273 1.00 0.00 C ATOM 312 O GLN A 696 -7.608 13.507 -0.629 1.00 0.00 O ATOM 313 CB GLN A 696 -8.842 13.307 2.467 1.00 0.00 C ATOM 314 CG GLN A 696 -8.730 13.145 3.985 1.00 0.00 C ATOM 315 CD GLN A 696 -10.091 12.805 4.596 1.00 0.00 C ATOM 316 OE1 GLN A 696 -11.030 12.407 3.895 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.244 12.981 5.894 1.00 0.00 N ATOM 0 H GLN A 696 -8.124 15.623 3.007 1.00 0.00 H new ATOM 0 HA GLN A 696 -6.784 13.419 1.853 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.760 13.855 2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -8.955 12.314 2.031 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -8.014 12.357 4.220 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.348 14.065 4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.462 13.310 6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -11.145 12.789 6.332 1.00 0.00 H new ATOM 326 N LYS A 697 -9.006 15.126 0.059 1.00 0.00 N ATOM 327 CA LYS A 697 -9.603 15.403 -1.230 1.00 0.00 C ATOM 328 C LYS A 697 -8.544 15.991 -2.162 1.00 0.00 C ATOM 329 O LYS A 697 -8.475 15.571 -3.315 1.00 0.00 O ATOM 330 CB LYS A 697 -10.813 16.329 -1.012 1.00 0.00 C ATOM 331 CG LYS A 697 -12.111 15.563 -0.664 1.00 0.00 C ATOM 332 CD LYS A 697 -12.075 14.855 0.697 1.00 0.00 C ATOM 333 CE LYS A 697 -13.262 13.927 0.951 1.00 0.00 C ATOM 334 NZ LYS A 697 -13.268 13.409 2.345 1.00 0.00 N ATOM 0 H LYS A 697 -9.360 15.728 0.803 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.967 14.496 -1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.586 17.030 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.978 16.919 -1.913 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.947 16.262 -0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -12.303 14.823 -1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -11.154 14.277 0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -12.041 15.608 1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -14.191 14.464 0.758 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -13.226 13.091 0.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -13.646 12.440 2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -12.297 13.405 2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -13.865 14.019 2.939 1.00 0.00 H new ATOM 348 N GLU A 698 -7.701 16.896 -1.667 1.00 0.00 N ATOM 349 CA GLU A 698 -6.608 17.458 -2.445 1.00 0.00 C ATOM 350 C GLU A 698 -5.573 16.383 -2.788 1.00 0.00 C ATOM 351 O GLU A 698 -5.129 16.328 -3.922 1.00 0.00 O ATOM 352 CB GLU A 698 -5.984 18.635 -1.674 1.00 0.00 C ATOM 353 CG GLU A 698 -4.740 19.276 -2.312 1.00 0.00 C ATOM 354 CD GLU A 698 -4.964 19.955 -3.671 1.00 0.00 C ATOM 355 OE1 GLU A 698 -5.884 19.578 -4.432 1.00 0.00 O ATOM 356 OE2 GLU A 698 -4.141 20.827 -4.023 1.00 0.00 O ATOM 0 H GLU A 698 -7.760 17.258 -0.715 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.993 17.836 -3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -6.744 19.407 -1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -5.718 18.289 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -4.339 20.015 -1.619 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -3.978 18.506 -2.432 1.00 0.00 H new ATOM 363 N LEU A 699 -5.224 15.484 -1.862 1.00 0.00 N ATOM 364 CA LEU A 699 -4.277 14.395 -2.116 1.00 0.00 C ATOM 365 C LEU A 699 -4.837 13.424 -3.150 1.00 0.00 C ATOM 366 O LEU A 699 -4.085 12.936 -3.987 1.00 0.00 O ATOM 367 CB LEU A 699 -3.944 13.665 -0.800 1.00 0.00 C ATOM 368 CG LEU A 699 -2.839 14.262 0.105 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.532 13.473 -0.041 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.536 15.756 -0.087 1.00 0.00 C ATOM 0 H LEU A 699 -5.593 15.492 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 699 -3.357 14.819 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.860 13.603 -0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.656 12.644 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 699 -3.257 14.172 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.769 13.910 0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.699 12.435 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -1.197 13.513 -1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.746 16.058 0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.211 15.933 -1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.435 16.338 0.114 1.00 0.00 H new ATOM 382 N LEU A 700 -6.146 13.165 -3.147 1.00 0.00 N ATOM 383 CA LEU A 700 -6.773 12.340 -4.173 1.00 0.00 C ATOM 384 C LEU A 700 -6.726 13.054 -5.528 1.00 0.00 C ATOM 385 O LEU A 700 -6.426 12.418 -6.540 1.00 0.00 O ATOM 386 CB LEU A 700 -8.215 11.984 -3.759 1.00 0.00 C ATOM 387 CG LEU A 700 -8.288 10.906 -2.654 1.00 0.00 C ATOM 388 CD1 LEU A 700 -9.683 10.882 -2.011 1.00 0.00 C ATOM 389 CD2 LEU A 700 -7.973 9.508 -3.208 1.00 0.00 C ATOM 0 H LEU A 700 -6.792 13.518 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 700 -6.220 11.406 -4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.718 12.886 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.761 11.633 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 700 -7.540 11.166 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -9.713 10.116 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -9.896 11.855 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -10.431 10.658 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -8.034 8.775 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -8.694 9.254 -3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -6.968 9.502 -3.629 1.00 0.00 H new ATOM 401 N ALA A 701 -6.982 14.367 -5.562 1.00 0.00 N ATOM 402 CA ALA A 701 -6.834 15.160 -6.772 1.00 0.00 C ATOM 403 C ALA A 701 -5.374 15.178 -7.231 1.00 0.00 C ATOM 404 O ALA A 701 -5.124 15.117 -8.432 1.00 0.00 O ATOM 405 CB ALA A 701 -7.353 16.585 -6.540 1.00 0.00 C ATOM 0 H ALA A 701 -7.296 14.901 -4.752 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.429 14.703 -7.563 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -7.236 17.168 -7.454 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -8.407 16.548 -6.265 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.785 17.053 -5.736 1.00 0.00 H new ATOM 411 N GLU A 702 -4.419 15.222 -6.302 1.00 0.00 N ATOM 412 CA GLU A 702 -2.995 15.228 -6.582 1.00 0.00 C ATOM 413 C GLU A 702 -2.634 13.911 -7.251 1.00 0.00 C ATOM 414 O GLU A 702 -2.160 13.896 -8.382 1.00 0.00 O ATOM 415 CB GLU A 702 -2.181 15.487 -5.300 1.00 0.00 C ATOM 416 CG GLU A 702 -0.690 15.745 -5.572 1.00 0.00 C ATOM 417 CD GLU A 702 -0.489 17.053 -6.343 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.622 17.038 -7.584 1.00 0.00 O ATOM 419 OE2 GLU A 702 -0.329 18.114 -5.703 1.00 0.00 O ATOM 0 H GLU A 702 -4.629 15.255 -5.304 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.745 16.043 -7.261 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -2.602 16.346 -4.777 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -2.279 14.629 -4.635 1.00 0.00 H new ATOM 0 HG2 GLU A 702 -0.147 15.789 -4.628 1.00 0.00 H new ATOM 0 HG3 GLU A 702 -0.272 14.915 -6.142 1.00 0.00 H new ATOM 426 N TRP A 703 -2.956 12.783 -6.620 1.00 0.00 N ATOM 427 CA TRP A 703 -2.745 11.461 -7.188 1.00 0.00 C ATOM 428 C TRP A 703 -3.614 11.198 -8.430 1.00 0.00 C ATOM 429 O TRP A 703 -3.405 10.179 -9.087 1.00 0.00 O ATOM 430 CB TRP A 703 -2.997 10.418 -6.093 1.00 0.00 C ATOM 431 CG TRP A 703 -2.136 10.504 -4.875 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.825 10.832 -4.811 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.555 10.267 -3.505 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.404 10.789 -3.496 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.436 10.450 -2.645 1.00 0.00 C ATOM 436 CE3 TRP A 703 -3.788 9.929 -2.915 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.537 10.282 -1.257 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -3.909 9.794 -1.523 1.00 0.00 C ATOM 439 CH2 TRP A 703 -2.783 9.951 -0.698 1.00 0.00 C ATOM 0 H TRP A 703 -3.375 12.766 -5.690 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.715 11.393 -7.538 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -4.038 10.497 -5.780 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -2.870 9.428 -6.530 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.204 11.088 -5.657 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.550 10.983 -3.192 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.653 9.771 -3.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -0.669 10.405 -0.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -4.870 9.569 -1.085 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -2.875 9.817 0.370 1.00 0.00 H new ATOM 450 N LYS A 704 -4.560 12.085 -8.773 1.00 0.00 N ATOM 451 CA LYS A 704 -5.289 12.040 -10.040 1.00 0.00 C ATOM 452 C LYS A 704 -4.876 13.155 -11.022 1.00 0.00 C ATOM 453 O LYS A 704 -5.433 13.191 -12.124 1.00 0.00 O ATOM 454 CB LYS A 704 -6.804 11.954 -9.755 1.00 0.00 C ATOM 455 CG LYS A 704 -7.735 11.520 -10.907 1.00 0.00 C ATOM 456 CD LYS A 704 -7.655 10.047 -11.351 1.00 0.00 C ATOM 457 CE LYS A 704 -6.319 9.547 -11.924 1.00 0.00 C ATOM 458 NZ LYS A 704 -5.777 10.395 -13.007 1.00 0.00 N ATOM 0 H LYS A 704 -4.840 12.859 -8.170 1.00 0.00 H new ATOM 0 HA LYS A 704 -5.010 11.134 -10.578 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -6.949 11.258 -8.928 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -7.135 12.933 -9.409 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.763 11.729 -10.610 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.519 12.147 -11.772 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -7.907 9.424 -10.493 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -8.426 9.881 -12.103 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -5.587 9.492 -11.118 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -6.454 8.534 -12.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -5.324 9.794 -13.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -6.550 10.935 -13.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -5.074 11.053 -12.614 1.00 0.00 H new ATOM 472 N ARG A 705 -3.897 14.005 -10.685 1.00 0.00 N ATOM 473 CA ARG A 705 -3.270 14.966 -11.605 1.00 0.00 C ATOM 474 C ARG A 705 -1.765 14.721 -11.768 1.00 0.00 C ATOM 475 O ARG A 705 -1.137 15.399 -12.577 1.00 0.00 O ATOM 476 CB ARG A 705 -3.602 16.413 -11.192 1.00 0.00 C ATOM 477 CG ARG A 705 -2.819 16.954 -9.987 1.00 0.00 C ATOM 478 CD ARG A 705 -3.615 18.039 -9.241 1.00 0.00 C ATOM 479 NE ARG A 705 -2.923 18.482 -8.018 1.00 0.00 N ATOM 480 CZ ARG A 705 -3.465 19.096 -6.955 1.00 0.00 C ATOM 481 NH1 ARG A 705 -4.765 19.372 -6.919 1.00 0.00 N ATOM 482 NH2 ARG A 705 -2.710 19.432 -5.922 1.00 0.00 N ATOM 0 H ARG A 705 -3.509 14.045 -9.743 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.697 14.808 -12.595 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -3.419 17.067 -12.045 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -4.667 16.473 -10.967 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -2.588 16.136 -9.304 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -1.868 17.366 -10.324 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -3.771 18.893 -9.900 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -4.601 17.653 -8.981 1.00 0.00 H new ATOM 0 HE ARG A 705 -1.920 18.302 -7.974 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -5.363 19.117 -7.705 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -5.165 19.839 -6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -1.711 19.225 -5.931 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -3.126 19.899 -5.116 1.00 0.00 H new ATOM 496 N THR A 706 -1.197 13.749 -11.052 1.00 0.00 N ATOM 497 CA THR A 706 0.191 13.302 -11.177 1.00 0.00 C ATOM 498 C THR A 706 0.258 11.844 -11.664 1.00 0.00 C ATOM 499 O THR A 706 1.321 11.338 -12.022 1.00 0.00 O ATOM 500 CB THR A 706 0.913 13.527 -9.839 1.00 0.00 C ATOM 501 OG1 THR A 706 0.236 12.942 -8.744 1.00 0.00 O ATOM 502 CG2 THR A 706 1.076 15.025 -9.568 1.00 0.00 C ATOM 0 H THR A 706 -1.713 13.231 -10.340 1.00 0.00 H new ATOM 0 HA THR A 706 0.707 13.890 -11.936 1.00 0.00 H new ATOM 0 HB THR A 706 1.886 13.044 -9.932 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.513 13.516 -8.478 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.589 15.169 -8.617 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.661 15.478 -10.368 1.00 0.00 H new ATOM 0 HG23 THR A 706 0.094 15.496 -9.525 1.00 0.00 H new ATOM 510 N GLY A 707 -0.906 11.208 -11.736 1.00 0.00 N ATOM 511 CA GLY A 707 -1.237 9.932 -12.328 1.00 0.00 C ATOM 512 C GLY A 707 -2.723 10.045 -12.645 1.00 0.00 C ATOM 513 O GLY A 707 -3.328 9.100 -13.187 1.00 0.00 O ATOM 514 OXT GLY A 707 -3.311 11.118 -12.375 1.00 0.00 O ATOM 0 H GLY A 707 -1.737 11.635 -11.328 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -0.650 9.746 -13.228 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -1.037 9.110 -11.641 1.00 0.00 H new