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 Single : A 681 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 686 GLN : amide:sc= 1.17 K(o=1.2,f=-0.013) USER MOD Single : A 689 TYR OH : rot 180:sc= 0 USER MOD Single : A 696 GLN : amide:sc= 1.06 K(o=1.1,f=-0.34) USER MOD Single : A 697 LYS NZ :NH3+ -165:sc= 0.479 (180deg=0.0169) USER MOD Single : A 704 LYS NZ :NH3+ 177:sc= 1.17 (180deg=0.523!) USER MOD Single : A 706 THR OG1 : rot -71:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 680 -0.353 5.092 -0.682 1.00 0.00 N ATOM 65 CA PRO A 680 1.091 5.318 -0.749 1.00 0.00 C ATOM 66 C PRO A 680 1.856 5.002 0.550 1.00 0.00 C ATOM 67 O PRO A 680 1.290 4.989 1.644 1.00 0.00 O ATOM 68 CB PRO A 680 1.232 6.789 -1.132 1.00 0.00 C ATOM 69 CG PRO A 680 0.031 7.042 -2.030 1.00 0.00 C ATOM 70 CD PRO A 680 -1.048 6.125 -1.454 1.00 0.00 C ATOM 0 HA PRO A 680 1.541 4.636 -1.470 1.00 0.00 H new ATOM 0 HB2 PRO A 680 1.219 7.435 -0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 680 2.170 6.979 -1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -0.276 8.088 -2.004 1.00 0.00 H new ATOM 0 HG3 PRO A 680 0.250 6.800 -3.070 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.735 6.686 -0.820 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -1.643 5.678 -2.251 1.00 0.00 H new ATOM 78 N SER A 681 3.155 4.723 0.431 1.00 0.00 N ATOM 79 CA SER A 681 4.006 4.258 1.529 1.00 0.00 C ATOM 80 C SER A 681 4.098 5.250 2.695 1.00 0.00 C ATOM 81 O SER A 681 4.281 4.833 3.834 1.00 0.00 O ATOM 82 CB SER A 681 5.410 3.992 0.977 1.00 0.00 C ATOM 83 OG SER A 681 5.363 3.296 -0.261 1.00 0.00 O ATOM 0 H SER A 681 3.657 4.816 -0.452 1.00 0.00 H new ATOM 0 HA SER A 681 3.552 3.352 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 681 5.934 4.938 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 681 5.982 3.411 1.700 1.00 0.00 H new ATOM 0 HG SER A 681 6.275 3.144 -0.586 1.00 0.00 H new ATOM 89 N ASP A 682 3.985 6.543 2.390 1.00 0.00 N ATOM 90 CA ASP A 682 4.062 7.689 3.296 1.00 0.00 C ATOM 91 C ASP A 682 2.877 7.803 4.265 1.00 0.00 C ATOM 92 O ASP A 682 2.935 8.594 5.206 1.00 0.00 O ATOM 93 CB ASP A 682 4.204 8.974 2.451 1.00 0.00 C ATOM 94 CG ASP A 682 3.212 9.039 1.281 1.00 0.00 C ATOM 95 OD1 ASP A 682 3.469 8.304 0.295 1.00 0.00 O ATOM 96 OD2 ASP A 682 2.202 9.765 1.371 1.00 0.00 O ATOM 0 H ASP A 682 3.825 6.839 1.427 1.00 0.00 H new ATOM 0 HA ASP A 682 4.934 7.543 3.933 1.00 0.00 H new ATOM 0 HB2 ASP A 682 4.056 9.842 3.093 1.00 0.00 H new ATOM 0 HB3 ASP A 682 5.220 9.035 2.062 1.00 0.00 H new ATOM 101 N ILE A 683 1.815 7.018 4.087 1.00 0.00 N ATOM 102 CA ILE A 683 0.576 7.090 4.841 1.00 0.00 C ATOM 103 C ILE A 683 0.019 5.666 4.992 1.00 0.00 C ATOM 104 O ILE A 683 0.624 4.699 4.538 1.00 0.00 O ATOM 105 CB ILE A 683 -0.424 7.993 4.072 1.00 0.00 C ATOM 106 CG1 ILE A 683 -0.498 7.653 2.571 1.00 0.00 C ATOM 107 CG2 ILE A 683 -0.163 9.495 4.249 1.00 0.00 C ATOM 108 CD1 ILE A 683 -1.594 8.418 1.838 1.00 0.00 C ATOM 0 H ILE A 683 1.800 6.283 3.380 1.00 0.00 H new ATOM 0 HA ILE A 683 0.742 7.516 5.831 1.00 0.00 H new ATOM 0 HB ILE A 683 -1.389 7.772 4.529 1.00 0.00 H new ATOM 0 HG12 ILE A 683 0.463 7.873 2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 683 -0.670 6.583 2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 683 -0.902 10.062 3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 683 -0.238 9.755 5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 683 0.836 9.736 3.886 1.00 0.00 H new ATOM 0 HD11 ILE A 683 -1.594 8.134 0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 683 -2.562 8.179 2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 683 -1.411 9.489 1.925 1.00 0.00 H new ATOM 120 N ASP A 684 -1.139 5.513 5.626 1.00 0.00 N ATOM 121 CA ASP A 684 -1.931 4.282 5.657 1.00 0.00 C ATOM 122 C ASP A 684 -3.379 4.752 5.840 1.00 0.00 C ATOM 123 O ASP A 684 -3.576 5.917 6.201 1.00 0.00 O ATOM 124 CB ASP A 684 -1.421 3.263 6.705 1.00 0.00 C ATOM 125 CG ASP A 684 -0.754 2.045 6.034 1.00 0.00 C ATOM 126 OD1 ASP A 684 -1.171 1.646 4.925 1.00 0.00 O ATOM 127 OD2 ASP A 684 0.212 1.467 6.573 1.00 0.00 O ATOM 0 H ASP A 684 -1.571 6.271 6.154 1.00 0.00 H new ATOM 0 HA ASP A 684 -1.843 3.702 4.738 1.00 0.00 H new ATOM 0 HB2 ASP A 684 -0.707 3.750 7.369 1.00 0.00 H new ATOM 0 HB3 ASP A 684 -2.254 2.928 7.323 1.00 0.00 H new ATOM 132 N PRO A 685 -4.418 3.937 5.574 1.00 0.00 N ATOM 133 CA PRO A 685 -5.788 4.423 5.508 1.00 0.00 C ATOM 134 C PRO A 685 -6.249 5.105 6.775 1.00 0.00 C ATOM 135 O PRO A 685 -7.006 6.069 6.685 1.00 0.00 O ATOM 136 CB PRO A 685 -6.684 3.210 5.231 1.00 0.00 C ATOM 137 CG PRO A 685 -5.709 2.132 4.783 1.00 0.00 C ATOM 138 CD PRO A 685 -4.423 2.494 5.517 1.00 0.00 C ATOM 0 HA PRO A 685 -5.846 5.176 4.722 1.00 0.00 H new ATOM 0 HB2 PRO A 685 -7.233 2.907 6.122 1.00 0.00 H new ATOM 0 HB3 PRO A 685 -7.423 3.427 4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 685 -6.059 1.136 5.053 1.00 0.00 H new ATOM 0 HG3 PRO A 685 -5.571 2.139 3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 685 -4.404 2.060 6.517 1.00 0.00 H new ATOM 0 HD3 PRO A 685 -3.547 2.117 4.988 1.00 0.00 H new ATOM 146 N GLN A 686 -5.814 4.595 7.931 1.00 0.00 N ATOM 147 CA GLN A 686 -6.252 5.172 9.184 1.00 0.00 C ATOM 148 C GLN A 686 -5.760 6.623 9.233 1.00 0.00 C ATOM 149 O GLN A 686 -6.555 7.556 9.314 1.00 0.00 O ATOM 150 CB GLN A 686 -5.749 4.350 10.383 1.00 0.00 C ATOM 151 CG GLN A 686 -6.544 4.702 11.645 1.00 0.00 C ATOM 152 CD GLN A 686 -5.793 4.301 12.909 1.00 0.00 C ATOM 153 OE1 GLN A 686 -5.907 3.174 13.379 1.00 0.00 O ATOM 154 NE2 GLN A 686 -4.992 5.196 13.459 1.00 0.00 N ATOM 0 H GLN A 686 -5.176 3.804 8.016 1.00 0.00 H new ATOM 0 HA GLN A 686 -7.340 5.157 9.246 1.00 0.00 H new ATOM 0 HB2 GLN A 686 -5.847 3.286 10.169 1.00 0.00 H new ATOM 0 HB3 GLN A 686 -4.689 4.546 10.547 1.00 0.00 H new ATOM 0 HG2 GLN A 686 -6.743 5.773 11.664 1.00 0.00 H new ATOM 0 HG3 GLN A 686 -7.510 4.198 11.620 1.00 0.00 H new ATOM 0 HE21 GLN A 686 -4.912 6.128 13.052 1.00 0.00 H new ATOM 0 HE22 GLN A 686 -4.453 4.955 14.291 1.00 0.00 H new ATOM 163 N VAL A 687 -4.452 6.787 9.027 1.00 0.00 N ATOM 164 CA VAL A 687 -3.772 8.059 9.172 1.00 0.00 C ATOM 165 C VAL A 687 -4.219 9.013 8.064 1.00 0.00 C ATOM 166 O VAL A 687 -4.326 10.211 8.305 1.00 0.00 O ATOM 167 CB VAL A 687 -2.243 7.847 9.184 1.00 0.00 C ATOM 168 CG1 VAL A 687 -1.520 9.095 9.717 1.00 0.00 C ATOM 169 CG2 VAL A 687 -1.813 6.648 10.052 1.00 0.00 C ATOM 0 H VAL A 687 -3.834 6.024 8.751 1.00 0.00 H new ATOM 0 HA VAL A 687 -4.039 8.515 10.125 1.00 0.00 H new ATOM 0 HB VAL A 687 -1.966 7.651 8.148 1.00 0.00 H new ATOM 0 HG11 VAL A 687 -0.444 8.921 9.716 1.00 0.00 H new ATOM 0 HG12 VAL A 687 -1.750 9.949 9.080 1.00 0.00 H new ATOM 0 HG13 VAL A 687 -1.853 9.302 10.734 1.00 0.00 H new ATOM 0 HG21 VAL A 687 -0.728 6.548 10.022 1.00 0.00 H new ATOM 0 HG22 VAL A 687 -2.134 6.810 11.081 1.00 0.00 H new ATOM 0 HG23 VAL A 687 -2.272 5.737 9.667 1.00 0.00 H new ATOM 179 N PHE A 688 -4.521 8.500 6.867 1.00 0.00 N ATOM 180 CA PHE A 688 -5.010 9.318 5.775 1.00 0.00 C ATOM 181 C PHE A 688 -6.382 9.900 6.095 1.00 0.00 C ATOM 182 O PHE A 688 -6.655 11.050 5.769 1.00 0.00 O ATOM 183 CB PHE A 688 -5.083 8.526 4.468 1.00 0.00 C ATOM 184 CG PHE A 688 -5.417 9.456 3.324 1.00 0.00 C ATOM 185 CD1 PHE A 688 -4.423 10.333 2.859 1.00 0.00 C ATOM 186 CD2 PHE A 688 -6.728 9.550 2.811 1.00 0.00 C ATOM 187 CE1 PHE A 688 -4.729 11.276 1.871 1.00 0.00 C ATOM 188 CE2 PHE A 688 -7.022 10.474 1.793 1.00 0.00 C ATOM 189 CZ PHE A 688 -6.013 11.326 1.313 1.00 0.00 C ATOM 0 H PHE A 688 -4.431 7.510 6.638 1.00 0.00 H new ATOM 0 HA PHE A 688 -4.299 10.134 5.648 1.00 0.00 H new ATOM 0 HB2 PHE A 688 -4.131 8.030 4.279 1.00 0.00 H new ATOM 0 HB3 PHE A 688 -5.840 7.745 4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 688 -3.423 10.280 3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 688 -7.507 8.911 3.201 1.00 0.00 H new ATOM 0 HE1 PHE A 688 -3.971 11.969 1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 688 -8.019 10.529 1.382 1.00 0.00 H new ATOM 0 HZ PHE A 688 -6.227 12.020 0.514 1.00 0.00 H new ATOM 199 N TYR A 689 -7.260 9.126 6.731 1.00 0.00 N ATOM 200 CA TYR A 689 -8.571 9.627 7.103 1.00 0.00 C ATOM 201 C TYR A 689 -8.515 10.443 8.401 1.00 0.00 C ATOM 202 O TYR A 689 -9.441 11.207 8.661 1.00 0.00 O ATOM 203 CB TYR A 689 -9.565 8.464 7.122 1.00 0.00 C ATOM 204 CG TYR A 689 -9.926 7.903 5.751 1.00 0.00 C ATOM 205 CD1 TYR A 689 -10.380 8.756 4.729 1.00 0.00 C ATOM 206 CD2 TYR A 689 -9.829 6.520 5.493 1.00 0.00 C ATOM 207 CE1 TYR A 689 -10.682 8.259 3.450 1.00 0.00 C ATOM 208 CE2 TYR A 689 -10.140 6.005 4.221 1.00 0.00 C ATOM 209 CZ TYR A 689 -10.565 6.878 3.191 1.00 0.00 C ATOM 210 OH TYR A 689 -10.868 6.396 1.953 1.00 0.00 O ATOM 0 H TYR A 689 -7.084 8.157 6.996 1.00 0.00 H new ATOM 0 HA TYR A 689 -8.930 10.337 6.357 1.00 0.00 H new ATOM 0 HB2 TYR A 689 -9.149 7.660 7.729 1.00 0.00 H new ATOM 0 HB3 TYR A 689 -10.479 8.795 7.615 1.00 0.00 H new ATOM 0 HD1 TYR A 689 -10.498 9.810 4.931 1.00 0.00 H new ATOM 0 HD2 TYR A 689 -9.513 5.850 6.279 1.00 0.00 H new ATOM 0 HE1 TYR A 689 -11.002 8.932 2.668 1.00 0.00 H new ATOM 0 HE2 TYR A 689 -10.055 4.945 4.031 1.00 0.00 H new ATOM 0 HH TYR A 689 -10.734 5.425 1.938 1.00 0.00 H new ATOM 220 N GLU A 690 -7.443 10.332 9.196 1.00 0.00 N ATOM 221 CA GLU A 690 -7.173 11.224 10.329 1.00 0.00 C ATOM 222 C GLU A 690 -6.669 12.598 9.838 1.00 0.00 C ATOM 223 O GLU A 690 -6.644 13.562 10.606 1.00 0.00 O ATOM 224 CB GLU A 690 -6.153 10.576 11.288 1.00 0.00 C ATOM 225 CG GLU A 690 -6.736 9.392 12.080 1.00 0.00 C ATOM 226 CD GLU A 690 -5.647 8.597 12.813 1.00 0.00 C ATOM 227 OE1 GLU A 690 -5.066 7.661 12.210 1.00 0.00 O ATOM 228 OE2 GLU A 690 -5.418 8.883 14.007 1.00 0.00 O ATOM 0 H GLU A 690 -6.732 9.612 9.068 1.00 0.00 H new ATOM 0 HA GLU A 690 -8.104 11.384 10.872 1.00 0.00 H new ATOM 0 HB2 GLU A 690 -5.292 10.233 10.715 1.00 0.00 H new ATOM 0 HB3 GLU A 690 -5.791 11.330 11.987 1.00 0.00 H new ATOM 0 HG2 GLU A 690 -7.463 9.763 12.803 1.00 0.00 H new ATOM 0 HG3 GLU A 690 -7.272 8.730 11.400 1.00 0.00 H new ATOM 235 N LEU A 691 -6.288 12.723 8.555 1.00 0.00 N ATOM 236 CA LEU A 691 -5.987 14.013 7.945 1.00 0.00 C ATOM 237 C LEU A 691 -7.280 14.823 7.815 1.00 0.00 C ATOM 238 O LEU A 691 -8.345 14.232 7.629 1.00 0.00 O ATOM 239 CB LEU A 691 -5.387 13.850 6.538 1.00 0.00 C ATOM 240 CG LEU A 691 -4.069 13.061 6.461 1.00 0.00 C ATOM 241 CD1 LEU A 691 -3.528 13.078 5.028 1.00 0.00 C ATOM 242 CD2 LEU A 691 -2.984 13.573 7.418 1.00 0.00 C ATOM 0 H LEU A 691 -6.183 11.931 7.921 1.00 0.00 H new ATOM 0 HA LEU A 691 -5.262 14.519 8.583 1.00 0.00 H new ATOM 0 HB2 LEU A 691 -6.123 13.355 5.905 1.00 0.00 H new ATOM 0 HB3 LEU A 691 -5.220 14.842 6.117 1.00 0.00 H new ATOM 0 HG LEU A 691 -4.310 12.044 6.771 1.00 0.00 H new ATOM 0 HD11 LEU A 691 -2.595 12.517 4.985 1.00 0.00 H new ATOM 0 HD12 LEU A 691 -4.257 12.622 4.358 1.00 0.00 H new ATOM 0 HD13 LEU A 691 -3.347 14.108 4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 691 -2.085 12.967 7.306 1.00 0.00 H new ATOM 0 HD22 LEU A 691 -2.753 14.612 7.184 1.00 0.00 H new ATOM 0 HD23 LEU A 691 -3.343 13.504 8.445 1.00 0.00 H new ATOM 254 N PRO A 692 -7.225 16.167 7.823 1.00 0.00 N ATOM 255 CA PRO A 692 -8.394 16.997 7.567 1.00 0.00 C ATOM 256 C PRO A 692 -9.057 16.606 6.246 1.00 0.00 C ATOM 257 O PRO A 692 -8.366 16.303 5.272 1.00 0.00 O ATOM 258 CB PRO A 692 -7.887 18.443 7.530 1.00 0.00 C ATOM 259 CG PRO A 692 -6.560 18.389 8.285 1.00 0.00 C ATOM 260 CD PRO A 692 -6.041 16.991 7.961 1.00 0.00 C ATOM 0 HA PRO A 692 -9.153 16.869 8.339 1.00 0.00 H new ATOM 0 HB2 PRO A 692 -7.750 18.792 6.506 1.00 0.00 H new ATOM 0 HB3 PRO A 692 -8.590 19.125 8.008 1.00 0.00 H new ATOM 0 HG2 PRO A 692 -5.871 19.164 7.948 1.00 0.00 H new ATOM 0 HG3 PRO A 692 -6.699 18.530 9.357 1.00 0.00 H new ATOM 0 HD2 PRO A 692 -5.453 16.992 7.043 1.00 0.00 H new ATOM 0 HD3 PRO A 692 -5.393 16.618 8.754 1.00 0.00 H new ATOM 268 N GLU A 693 -10.384 16.684 6.192 1.00 0.00 N ATOM 269 CA GLU A 693 -11.172 16.277 5.029 1.00 0.00 C ATOM 270 C GLU A 693 -10.747 16.997 3.741 1.00 0.00 C ATOM 271 O GLU A 693 -10.689 16.368 2.684 1.00 0.00 O ATOM 272 CB GLU A 693 -12.654 16.420 5.422 1.00 0.00 C ATOM 273 CG GLU A 693 -13.677 15.931 4.384 1.00 0.00 C ATOM 274 CD GLU A 693 -14.235 17.054 3.511 1.00 0.00 C ATOM 275 OE1 GLU A 693 -13.511 18.030 3.207 1.00 0.00 O ATOM 276 OE2 GLU A 693 -15.394 16.950 3.041 1.00 0.00 O ATOM 0 H GLU A 693 -10.951 17.036 6.964 1.00 0.00 H new ATOM 0 HA GLU A 693 -10.990 15.235 4.766 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -12.818 15.872 6.350 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -12.854 17.471 5.633 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -13.207 15.183 3.745 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -14.501 15.438 4.900 1.00 0.00 H new ATOM 283 N ALA A 694 -10.327 18.263 3.829 1.00 0.00 N ATOM 284 CA ALA A 694 -9.776 18.953 2.672 1.00 0.00 C ATOM 285 C ALA A 694 -8.405 18.418 2.272 1.00 0.00 C ATOM 286 O ALA A 694 -8.140 18.232 1.090 1.00 0.00 O ATOM 287 CB ALA A 694 -9.738 20.465 2.916 1.00 0.00 C ATOM 0 H ALA A 694 -10.360 18.821 4.682 1.00 0.00 H new ATOM 0 HA ALA A 694 -10.439 18.756 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 694 -9.323 20.965 2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 694 -10.749 20.830 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 694 -9.115 20.678 3.784 1.00 0.00 H new ATOM 293 N VAL A 695 -7.539 18.079 3.230 1.00 0.00 N ATOM 294 CA VAL A 695 -6.264 17.475 2.871 1.00 0.00 C ATOM 295 C VAL A 695 -6.511 16.148 2.147 1.00 0.00 C ATOM 296 O VAL A 695 -5.793 15.842 1.197 1.00 0.00 O ATOM 297 CB VAL A 695 -5.333 17.322 4.086 1.00 0.00 C ATOM 298 CG1 VAL A 695 -4.022 16.610 3.713 1.00 0.00 C ATOM 299 CG2 VAL A 695 -5.004 18.700 4.689 1.00 0.00 C ATOM 0 H VAL A 695 -7.694 18.209 4.230 1.00 0.00 H new ATOM 0 HA VAL A 695 -5.740 18.143 2.187 1.00 0.00 H new ATOM 0 HB VAL A 695 -5.861 16.713 4.820 1.00 0.00 H new ATOM 0 HG11 VAL A 695 -3.392 16.521 4.598 1.00 0.00 H new ATOM 0 HG12 VAL A 695 -4.245 15.616 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 695 -3.498 17.187 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 695 -4.344 18.573 5.548 1.00 0.00 H new ATOM 0 HG22 VAL A 695 -4.509 19.317 3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 695 -5.926 19.187 5.008 1.00 0.00 H new ATOM 309 N GLN A 696 -7.527 15.382 2.559 1.00 0.00 N ATOM 310 CA GLN A 696 -7.863 14.145 1.877 1.00 0.00 C ATOM 311 C GLN A 696 -8.182 14.442 0.412 1.00 0.00 C ATOM 312 O GLN A 696 -7.565 13.872 -0.485 1.00 0.00 O ATOM 313 CB GLN A 696 -9.040 13.426 2.548 1.00 0.00 C ATOM 314 CG GLN A 696 -8.757 12.999 3.996 1.00 0.00 C ATOM 315 CD GLN A 696 -10.039 12.577 4.710 1.00 0.00 C ATOM 316 OE1 GLN A 696 -10.989 12.097 4.101 1.00 0.00 O ATOM 317 NE2 GLN A 696 -10.117 12.776 6.013 1.00 0.00 N ATOM 0 H GLN A 696 -8.123 15.602 3.357 1.00 0.00 H new ATOM 0 HA GLN A 696 -7.003 13.478 1.936 1.00 0.00 H new ATOM 0 HB2 GLN A 696 -9.910 14.082 2.535 1.00 0.00 H new ATOM 0 HB3 GLN A 696 -9.297 12.544 1.962 1.00 0.00 H new ATOM 0 HG2 GLN A 696 -8.046 12.173 4.002 1.00 0.00 H new ATOM 0 HG3 GLN A 696 -8.292 13.823 4.536 1.00 0.00 H new ATOM 0 HE21 GLN A 696 -9.325 13.175 6.516 1.00 0.00 H new ATOM 0 HE22 GLN A 696 -10.969 12.530 6.516 1.00 0.00 H new ATOM 326 N LYS A 697 -9.116 15.369 0.178 1.00 0.00 N ATOM 327 CA LYS A 697 -9.510 15.797 -1.170 1.00 0.00 C ATOM 328 C LYS A 697 -8.326 16.199 -2.033 1.00 0.00 C ATOM 329 O LYS A 697 -8.180 15.693 -3.149 1.00 0.00 O ATOM 330 CB LYS A 697 -10.478 16.950 -1.090 1.00 0.00 C ATOM 331 CG LYS A 697 -11.823 16.386 -0.632 1.00 0.00 C ATOM 332 CD LYS A 697 -12.707 17.595 -0.490 1.00 0.00 C ATOM 333 CE LYS A 697 -14.069 17.176 0.050 1.00 0.00 C ATOM 334 NZ LYS A 697 -14.697 18.262 0.822 1.00 0.00 N ATOM 0 H LYS A 697 -9.624 15.847 0.922 1.00 0.00 H new ATOM 0 HA LYS A 697 -9.984 14.935 -1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 697 -10.119 17.704 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 697 -10.576 17.437 -2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 697 -12.227 15.682 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 697 -11.728 15.850 0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 697 -12.245 18.318 0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 697 -12.824 18.087 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 697 -14.719 16.893 -0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 697 -13.956 16.296 0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 697 -15.485 17.879 1.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 697 -13.994 18.686 1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 697 -15.056 18.989 0.170 1.00 0.00 H new ATOM 348 N GLU A 698 -7.489 17.094 -1.525 1.00 0.00 N ATOM 349 CA GLU A 698 -6.429 17.705 -2.311 1.00 0.00 C ATOM 350 C GLU A 698 -5.375 16.655 -2.656 1.00 0.00 C ATOM 351 O GLU A 698 -4.863 16.633 -3.773 1.00 0.00 O ATOM 352 CB GLU A 698 -5.861 18.889 -1.515 1.00 0.00 C ATOM 353 CG GLU A 698 -6.616 20.201 -1.796 1.00 0.00 C ATOM 354 CD GLU A 698 -8.151 20.123 -1.664 1.00 0.00 C ATOM 355 OE1 GLU A 698 -8.794 19.620 -2.614 1.00 0.00 O ATOM 356 OE2 GLU A 698 -8.679 20.597 -0.633 1.00 0.00 O ATOM 0 H GLU A 698 -7.527 17.415 -0.558 1.00 0.00 H new ATOM 0 HA GLU A 698 -6.806 18.088 -3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 698 -5.912 18.665 -0.450 1.00 0.00 H new ATOM 0 HB3 GLU A 698 -4.808 19.019 -1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 698 -6.248 20.966 -1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 698 -6.372 20.532 -2.805 1.00 0.00 H new ATOM 363 N LEU A 699 -5.104 15.722 -1.741 1.00 0.00 N ATOM 364 CA LEU A 699 -4.250 14.573 -2.009 1.00 0.00 C ATOM 365 C LEU A 699 -4.852 13.705 -3.112 1.00 0.00 C ATOM 366 O LEU A 699 -4.104 13.246 -3.975 1.00 0.00 O ATOM 367 CB LEU A 699 -4.047 13.777 -0.711 1.00 0.00 C ATOM 368 CG LEU A 699 -2.921 14.267 0.225 1.00 0.00 C ATOM 369 CD1 LEU A 699 -1.635 13.485 -0.047 1.00 0.00 C ATOM 370 CD2 LEU A 699 -2.603 15.773 0.189 1.00 0.00 C ATOM 0 H LEU A 699 -5.474 15.746 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 699 -3.277 14.915 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 699 -4.984 13.788 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 699 -3.845 12.739 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 699 -3.315 14.082 1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 699 -0.847 13.838 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 699 -1.810 12.424 0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 699 -1.330 13.635 -1.083 1.00 0.00 H new ATOM 0 HD21 LEU A 699 -1.796 15.991 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 699 -2.297 16.056 -0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 699 -3.491 16.339 0.471 1.00 0.00 H new ATOM 382 N LEU A 700 -6.182 13.518 -3.153 1.00 0.00 N ATOM 383 CA LEU A 700 -6.811 12.812 -4.270 1.00 0.00 C ATOM 384 C LEU A 700 -6.566 13.563 -5.579 1.00 0.00 C ATOM 385 O LEU A 700 -6.360 12.919 -6.607 1.00 0.00 O ATOM 386 CB LEU A 700 -8.335 12.593 -4.121 1.00 0.00 C ATOM 387 CG LEU A 700 -8.883 11.931 -2.841 1.00 0.00 C ATOM 388 CD1 LEU A 700 -10.314 11.439 -3.104 1.00 0.00 C ATOM 389 CD2 LEU A 700 -8.024 10.764 -2.341 1.00 0.00 C ATOM 0 H LEU A 700 -6.830 13.842 -2.435 1.00 0.00 H new ATOM 0 HA LEU A 700 -6.343 11.827 -4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 700 -8.816 13.566 -4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 700 -8.663 11.990 -4.967 1.00 0.00 H new ATOM 0 HG LEU A 700 -8.865 12.688 -2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 700 -10.709 10.969 -2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 700 -10.945 12.284 -3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 700 -10.306 10.713 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 700 -8.468 10.346 -1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 700 -7.973 9.994 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 700 -7.019 11.121 -2.119 1.00 0.00 H new ATOM 401 N ALA A 701 -6.599 14.898 -5.565 1.00 0.00 N ATOM 402 CA ALA A 701 -6.378 15.709 -6.753 1.00 0.00 C ATOM 403 C ALA A 701 -4.921 15.618 -7.213 1.00 0.00 C ATOM 404 O ALA A 701 -4.683 15.448 -8.411 1.00 0.00 O ATOM 405 CB ALA A 701 -6.787 17.166 -6.494 1.00 0.00 C ATOM 0 H ALA A 701 -6.781 15.444 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 701 -7.004 15.319 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 701 -6.615 17.758 -7.393 1.00 0.00 H new ATOM 0 HB2 ALA A 701 -7.844 17.206 -6.230 1.00 0.00 H new ATOM 0 HB3 ALA A 701 -6.193 17.570 -5.674 1.00 0.00 H new ATOM 411 N GLU A 702 -3.953 15.705 -6.295 1.00 0.00 N ATOM 412 CA GLU A 702 -2.538 15.563 -6.620 1.00 0.00 C ATOM 413 C GLU A 702 -2.296 14.182 -7.215 1.00 0.00 C ATOM 414 O GLU A 702 -1.749 14.080 -8.317 1.00 0.00 O ATOM 415 CB GLU A 702 -1.635 15.767 -5.389 1.00 0.00 C ATOM 416 CG GLU A 702 -1.573 17.194 -4.826 1.00 0.00 C ATOM 417 CD GLU A 702 -1.439 18.258 -5.914 1.00 0.00 C ATOM 418 OE1 GLU A 702 -0.374 18.350 -6.563 1.00 0.00 O ATOM 419 OE2 GLU A 702 -2.437 18.933 -6.240 1.00 0.00 O ATOM 0 H GLU A 702 -4.133 15.876 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 702 -2.281 16.338 -7.342 1.00 0.00 H new ATOM 0 HB2 GLU A 702 -1.978 15.101 -4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 702 -0.623 15.457 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 702 -2.474 17.389 -4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 702 -0.728 17.273 -4.142 1.00 0.00 H new ATOM 426 N TRP A 703 -2.738 13.121 -6.530 1.00 0.00 N ATOM 427 CA TRP A 703 -2.575 11.762 -7.020 1.00 0.00 C ATOM 428 C TRP A 703 -3.248 11.612 -8.376 1.00 0.00 C ATOM 429 O TRP A 703 -2.600 11.143 -9.301 1.00 0.00 O ATOM 430 CB TRP A 703 -3.066 10.736 -5.994 1.00 0.00 C ATOM 431 CG TRP A 703 -2.292 10.680 -4.715 1.00 0.00 C ATOM 432 CD1 TRP A 703 -0.957 10.852 -4.552 1.00 0.00 C ATOM 433 CD2 TRP A 703 -2.818 10.406 -3.393 1.00 0.00 C ATOM 434 NE1 TRP A 703 -0.627 10.691 -3.221 1.00 0.00 N ATOM 435 CE2 TRP A 703 -1.741 10.403 -2.466 1.00 0.00 C ATOM 436 CE3 TRP A 703 -4.113 10.170 -2.896 1.00 0.00 C ATOM 437 CZ2 TRP A 703 -1.934 10.134 -1.108 1.00 0.00 C ATOM 438 CZ3 TRP A 703 -4.325 9.943 -1.531 1.00 0.00 C ATOM 439 CH2 TRP A 703 -3.238 9.905 -0.642 1.00 0.00 C ATOM 0 H TRP A 703 -3.213 13.186 -5.630 1.00 0.00 H new ATOM 0 HA TRP A 703 -1.513 11.560 -7.160 1.00 0.00 H new ATOM 0 HB2 TRP A 703 -4.108 10.954 -5.758 1.00 0.00 H new ATOM 0 HB3 TRP A 703 -3.044 9.748 -6.455 1.00 0.00 H new ATOM 0 HD1 TRP A 703 -0.258 11.080 -5.343 1.00 0.00 H new ATOM 0 HE1 TRP A 703 0.318 10.775 -2.847 1.00 0.00 H new ATOM 0 HE3 TRP A 703 -4.953 10.164 -3.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 703 -1.095 10.103 -0.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 703 -5.329 9.796 -1.160 1.00 0.00 H new ATOM 0 HH2 TRP A 703 -3.406 9.699 0.405 1.00 0.00 H new ATOM 450 N LYS A 704 -4.480 12.092 -8.577 1.00 0.00 N ATOM 451 CA LYS A 704 -5.133 11.904 -9.871 1.00 0.00 C ATOM 452 C LYS A 704 -4.462 12.704 -10.992 1.00 0.00 C ATOM 453 O LYS A 704 -4.658 12.348 -12.157 1.00 0.00 O ATOM 454 CB LYS A 704 -6.646 12.166 -9.769 1.00 0.00 C ATOM 455 CG LYS A 704 -7.473 11.555 -10.921 1.00 0.00 C ATOM 456 CD LYS A 704 -7.433 10.012 -10.974 1.00 0.00 C ATOM 457 CE LYS A 704 -6.884 9.420 -12.287 1.00 0.00 C ATOM 458 NZ LYS A 704 -5.448 9.700 -12.480 1.00 0.00 N ATOM 0 H LYS A 704 -5.029 12.598 -7.882 1.00 0.00 H new ATOM 0 HA LYS A 704 -5.008 10.858 -10.151 1.00 0.00 H new ATOM 0 HB2 LYS A 704 -7.010 11.765 -8.823 1.00 0.00 H new ATOM 0 HB3 LYS A 704 -6.816 13.242 -9.746 1.00 0.00 H new ATOM 0 HG2 LYS A 704 -8.509 11.878 -10.822 1.00 0.00 H new ATOM 0 HG3 LYS A 704 -7.105 11.950 -11.868 1.00 0.00 H new ATOM 0 HD2 LYS A 704 -6.822 9.651 -10.147 1.00 0.00 H new ATOM 0 HD3 LYS A 704 -8.442 9.632 -10.815 1.00 0.00 H new ATOM 0 HE2 LYS A 704 -7.043 8.342 -12.290 1.00 0.00 H new ATOM 0 HE3 LYS A 704 -7.446 9.827 -13.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 704 -5.118 9.237 -13.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 704 -5.302 10.727 -12.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 704 -4.911 9.333 -11.669 1.00 0.00 H new ATOM 472 N ARG A 705 -3.670 13.749 -10.708 1.00 0.00 N ATOM 473 CA ARG A 705 -2.845 14.397 -11.738 1.00 0.00 C ATOM 474 C ARG A 705 -1.495 13.701 -11.953 1.00 0.00 C ATOM 475 O ARG A 705 -0.769 14.133 -12.847 1.00 0.00 O ATOM 476 CB ARG A 705 -2.597 15.879 -11.413 1.00 0.00 C ATOM 477 CG ARG A 705 -3.870 16.739 -11.461 1.00 0.00 C ATOM 478 CD ARG A 705 -3.578 18.243 -11.625 1.00 0.00 C ATOM 479 NE ARG A 705 -2.397 18.708 -10.873 1.00 0.00 N ATOM 480 CZ ARG A 705 -2.286 18.828 -9.544 1.00 0.00 C ATOM 481 NH1 ARG A 705 -3.308 18.545 -8.746 1.00 0.00 N ATOM 482 NH2 ARG A 705 -1.132 19.234 -9.028 1.00 0.00 N ATOM 0 H ARG A 705 -3.584 14.161 -9.779 1.00 0.00 H new ATOM 0 HA ARG A 705 -3.419 14.314 -12.661 1.00 0.00 H new ATOM 0 HB2 ARG A 705 -2.154 15.956 -10.420 1.00 0.00 H new ATOM 0 HB3 ARG A 705 -1.870 16.281 -12.119 1.00 0.00 H new ATOM 0 HG2 ARG A 705 -4.496 16.404 -12.288 1.00 0.00 H new ATOM 0 HG3 ARG A 705 -4.441 16.584 -10.546 1.00 0.00 H new ATOM 0 HD2 ARG A 705 -3.432 18.462 -12.683 1.00 0.00 H new ATOM 0 HD3 ARG A 705 -4.450 18.810 -11.300 1.00 0.00 H new ATOM 0 HE ARG A 705 -1.578 18.965 -11.424 1.00 0.00 H new ATOM 0 HH11 ARG A 705 -4.194 18.231 -9.143 1.00 0.00 H new ATOM 0 HH12 ARG A 705 -3.208 18.641 -7.736 1.00 0.00 H new ATOM 0 HH21 ARG A 705 -0.346 19.449 -9.642 1.00 0.00 H new ATOM 0 HH22 ARG A 705 -1.031 19.331 -8.018 1.00 0.00 H new ATOM 496 N THR A 706 -1.137 12.681 -11.176 1.00 0.00 N ATOM 497 CA THR A 706 0.197 12.085 -11.195 1.00 0.00 C ATOM 498 C THR A 706 0.154 10.561 -11.417 1.00 0.00 C ATOM 499 O THR A 706 1.165 9.988 -11.827 1.00 0.00 O ATOM 500 CB THR A 706 0.961 12.523 -9.925 1.00 0.00 C ATOM 501 OG1 THR A 706 0.244 12.262 -8.737 1.00 0.00 O ATOM 502 CG2 THR A 706 1.260 14.031 -9.908 1.00 0.00 C ATOM 0 H THR A 706 -1.771 12.241 -10.509 1.00 0.00 H new ATOM 0 HA THR A 706 0.753 12.456 -12.056 1.00 0.00 H new ATOM 0 HB THR A 706 1.881 11.939 -9.960 1.00 0.00 H new ATOM 0 HG1 THR A 706 -0.517 12.876 -8.673 1.00 0.00 H new ATOM 0 HG21 THR A 706 1.798 14.285 -8.995 1.00 0.00 H new ATOM 0 HG22 THR A 706 1.871 14.291 -10.773 1.00 0.00 H new ATOM 0 HG23 THR A 706 0.324 14.588 -9.945 1.00 0.00 H new ATOM 510 N GLY A 707 -1.009 9.924 -11.255 1.00 0.00 N ATOM 511 CA GLY A 707 -1.298 8.548 -11.612 1.00 0.00 C ATOM 512 C GLY A 707 -2.800 8.463 -11.795 1.00 0.00 C ATOM 513 O GLY A 707 -3.264 8.259 -12.935 1.00 0.00 O ATOM 514 OXT GLY A 707 -3.544 8.766 -10.836 1.00 0.00 O ATOM 0 H GLY A 707 -1.818 10.391 -10.845 1.00 0.00 H new ATOM 0 HA2 GLY A 707 -0.778 8.266 -12.528 1.00 0.00 H new ATOM 0 HA3 GLY A 707 -0.962 7.865 -10.832 1.00 0.00 H new