USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.923 X(o=-0.92,f=-1.3!) USER MOD Single : A 676 THR OG1 : rot -85:sc= 0.0584 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot -153:sc= 0.661 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 4.679 12.982 12.434 1.00 0.00 N ATOM 2 CA GLU A 662 4.449 11.901 11.433 1.00 0.00 C ATOM 3 C GLU A 662 4.905 12.360 10.044 1.00 0.00 C ATOM 4 O GLU A 662 5.632 13.325 9.906 1.00 0.00 O ATOM 5 CB GLU A 662 2.939 11.649 11.449 1.00 0.00 C ATOM 6 CG GLU A 662 2.192 12.943 11.108 1.00 0.00 C ATOM 7 CD GLU A 662 1.498 13.482 12.362 1.00 0.00 C ATOM 8 OE1 GLU A 662 2.148 13.550 13.391 1.00 0.00 O ATOM 9 OE2 GLU A 662 0.329 13.817 12.270 1.00 0.00 O ATOM 0 HA GLU A 662 5.011 10.997 11.669 1.00 0.00 H new ATOM 0 HB2 GLU A 662 2.684 10.871 10.730 1.00 0.00 H new ATOM 0 HB3 GLU A 662 2.632 11.289 12.431 1.00 0.00 H new ATOM 0 HG2 GLU A 662 2.889 13.685 10.719 1.00 0.00 H new ATOM 0 HG3 GLU A 662 1.457 12.755 10.326 1.00 0.00 H new ATOM 18 N LEU A 663 4.482 11.675 9.014 1.00 0.00 N ATOM 19 CA LEU A 663 4.890 12.067 7.633 1.00 0.00 C ATOM 20 C LEU A 663 3.817 12.940 6.982 1.00 0.00 C ATOM 21 O LEU A 663 2.805 13.256 7.577 1.00 0.00 O ATOM 22 CB LEU A 663 5.033 10.759 6.856 1.00 0.00 C ATOM 23 CG LEU A 663 6.154 9.917 7.462 1.00 0.00 C ATOM 24 CD1 LEU A 663 6.016 8.470 6.986 1.00 0.00 C ATOM 25 CD2 LEU A 663 7.506 10.475 7.009 1.00 0.00 C ATOM 0 H LEU A 663 3.871 10.860 9.070 1.00 0.00 H new ATOM 0 HA LEU A 663 5.816 12.642 7.642 1.00 0.00 H new ATOM 0 HB2 LEU A 663 4.095 10.205 6.883 1.00 0.00 H new ATOM 0 HB3 LEU A 663 5.249 10.969 5.809 1.00 0.00 H new ATOM 0 HG LEU A 663 6.090 9.950 8.550 1.00 0.00 H new ATOM 0 HD11 LEU A 663 6.815 7.867 7.417 1.00 0.00 H new ATOM 0 HD12 LEU A 663 5.051 8.073 7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 663 6.083 8.437 5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 663 8.309 9.877 7.439 1.00 0.00 H new ATOM 0 HD22 LEU A 663 7.569 10.438 5.921 1.00 0.00 H new ATOM 0 HD23 LEU A 663 7.604 11.508 7.343 1.00 0.00 H new ATOM 37 N ASP A 664 4.041 13.319 5.757 1.00 0.00 N ATOM 38 CA ASP A 664 3.056 14.166 5.025 1.00 0.00 C ATOM 39 C ASP A 664 1.677 13.499 5.020 1.00 0.00 C ATOM 40 O ASP A 664 1.462 12.481 5.647 1.00 0.00 O ATOM 41 CB ASP A 664 3.605 14.282 3.600 1.00 0.00 C ATOM 42 CG ASP A 664 4.096 15.710 3.354 1.00 0.00 C ATOM 43 OD1 ASP A 664 3.423 16.630 3.788 1.00 0.00 O ATOM 44 OD2 ASP A 664 5.137 15.859 2.734 1.00 0.00 O ATOM 0 H ASP A 664 4.875 13.076 5.223 1.00 0.00 H new ATOM 0 HA ASP A 664 2.931 15.143 5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 664 4.423 13.576 3.456 1.00 0.00 H new ATOM 0 HB3 ASP A 664 2.830 14.024 2.879 1.00 0.00 H new ATOM 49 N LYS A 665 0.739 14.091 4.328 1.00 0.00 N ATOM 50 CA LYS A 665 -0.656 13.540 4.265 1.00 0.00 C ATOM 51 C LYS A 665 -0.678 12.013 4.040 1.00 0.00 C ATOM 52 O LYS A 665 -1.705 11.382 4.201 1.00 0.00 O ATOM 53 CB LYS A 665 -1.284 14.272 3.073 1.00 0.00 C ATOM 54 CG LYS A 665 -2.531 13.528 2.584 1.00 0.00 C ATOM 55 CD LYS A 665 -3.177 14.313 1.438 1.00 0.00 C ATOM 56 CE LYS A 665 -3.064 13.514 0.136 1.00 0.00 C ATOM 57 NZ LYS A 665 -2.640 14.508 -0.889 1.00 0.00 N ATOM 0 H LYS A 665 0.879 14.948 3.793 1.00 0.00 H new ATOM 0 HA LYS A 665 -1.193 13.694 5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 665 -1.550 15.289 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 665 -0.559 14.350 2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 665 -2.262 12.527 2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 665 -3.241 13.408 3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 665 -4.225 14.510 1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 665 -2.687 15.280 1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 665 -2.336 12.708 0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 665 -4.016 13.055 -0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 -2.541 14.036 -1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 -3.355 15.260 -0.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 -1.727 14.924 -0.613 1.00 0.00 H new ATOM 71 N TRP A 666 0.422 11.411 3.674 1.00 0.00 N ATOM 72 CA TRP A 666 0.421 9.930 3.449 1.00 0.00 C ATOM 73 C TRP A 666 0.000 9.214 4.735 1.00 0.00 C ATOM 74 O TRP A 666 -0.713 8.230 4.702 1.00 0.00 O ATOM 75 CB TRP A 666 1.861 9.553 3.090 1.00 0.00 C ATOM 76 CG TRP A 666 2.395 10.483 2.051 1.00 0.00 C ATOM 77 CD1 TRP A 666 3.235 11.510 2.297 1.00 0.00 C ATOM 78 CD2 TRP A 666 2.141 10.494 0.618 1.00 0.00 C ATOM 79 NE1 TRP A 666 3.523 12.149 1.109 1.00 0.00 N ATOM 80 CE2 TRP A 666 2.870 11.561 0.042 1.00 0.00 C ATOM 81 CE3 TRP A 666 1.360 9.688 -0.229 1.00 0.00 C ATOM 82 CZ2 TRP A 666 2.824 11.820 -1.329 1.00 0.00 C ATOM 83 CZ3 TRP A 666 1.310 9.945 -1.608 1.00 0.00 C ATOM 84 CH2 TRP A 666 2.040 11.009 -2.158 1.00 0.00 C ATOM 0 H TRP A 666 1.318 11.874 3.521 1.00 0.00 H new ATOM 0 HA TRP A 666 -0.274 9.643 2.660 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.488 9.593 3.981 1.00 0.00 H new ATOM 0 HB3 TRP A 666 1.895 8.527 2.722 1.00 0.00 H new ATOM 0 HD1 TRP A 666 3.620 11.787 3.267 1.00 0.00 H new ATOM 0 HE1 TRP A 666 4.142 12.956 1.028 1.00 0.00 H new ATOM 0 HE3 TRP A 666 0.795 8.866 0.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 3.389 12.640 -1.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 0.706 9.320 -2.249 1.00 0.00 H new ATOM 0 HH2 TRP A 666 1.997 11.202 -3.220 1.00 0.00 H new ATOM 95 N ALA A 667 0.429 9.706 5.869 1.00 0.00 N ATOM 96 CA ALA A 667 0.043 9.059 7.159 1.00 0.00 C ATOM 97 C ALA A 667 -1.480 8.937 7.235 1.00 0.00 C ATOM 98 O ALA A 667 -2.013 7.937 7.674 1.00 0.00 O ATOM 99 CB ALA A 667 0.563 9.997 8.249 1.00 0.00 C ATOM 0 H ALA A 667 1.029 10.526 5.957 1.00 0.00 H new ATOM 0 HA ALA A 667 0.455 8.055 7.264 1.00 0.00 H new ATOM 0 HB1 ALA A 667 0.317 9.588 9.229 1.00 0.00 H new ATOM 0 HB2 ALA A 667 1.645 10.096 8.158 1.00 0.00 H new ATOM 0 HB3 ALA A 667 0.099 10.977 8.138 1.00 0.00 H new ATOM 105 N SER A 668 -2.182 9.945 6.790 1.00 0.00 N ATOM 106 CA SER A 668 -3.671 9.887 6.815 1.00 0.00 C ATOM 107 C SER A 668 -4.152 8.789 5.863 1.00 0.00 C ATOM 108 O SER A 668 -5.190 8.190 6.062 1.00 0.00 O ATOM 109 CB SER A 668 -4.134 11.261 6.331 1.00 0.00 C ATOM 110 OG SER A 668 -5.295 11.647 7.053 1.00 0.00 O ATOM 0 H SER A 668 -1.788 10.806 6.410 1.00 0.00 H new ATOM 0 HA SER A 668 -4.067 9.659 7.805 1.00 0.00 H new ATOM 0 HB2 SER A 668 -3.342 11.996 6.474 1.00 0.00 H new ATOM 0 HB3 SER A 668 -4.350 11.229 5.263 1.00 0.00 H new ATOM 0 HG SER A 668 -5.593 12.529 6.746 1.00 0.00 H new ATOM 116 N LEU A 669 -3.393 8.519 4.833 1.00 0.00 N ATOM 117 CA LEU A 669 -3.789 7.456 3.864 1.00 0.00 C ATOM 118 C LEU A 669 -3.471 6.078 4.446 1.00 0.00 C ATOM 119 O LEU A 669 -4.337 5.238 4.603 1.00 0.00 O ATOM 120 CB LEU A 669 -2.938 7.716 2.618 1.00 0.00 C ATOM 121 CG LEU A 669 -3.210 6.629 1.576 1.00 0.00 C ATOM 122 CD1 LEU A 669 -4.665 6.715 1.123 1.00 0.00 C ATOM 123 CD2 LEU A 669 -2.293 6.835 0.370 1.00 0.00 C ATOM 0 H LEU A 669 -2.514 8.991 4.621 1.00 0.00 H new ATOM 0 HA LEU A 669 -4.856 7.475 3.640 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -3.171 8.697 2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -1.881 7.724 2.882 1.00 0.00 H new ATOM 0 HG LEU A 669 -3.019 5.650 2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -4.861 5.941 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -5.322 6.570 1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -4.852 7.695 0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -2.488 6.060 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -2.484 7.814 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -1.253 6.778 0.690 1.00 0.00 H new ATOM 135 N TRP A 670 -2.229 5.837 4.771 1.00 0.00 N ATOM 136 CA TRP A 670 -1.854 4.509 5.339 1.00 0.00 C ATOM 137 C TRP A 670 -2.873 4.099 6.407 1.00 0.00 C ATOM 138 O TRP A 670 -3.156 2.931 6.592 1.00 0.00 O ATOM 139 CB TRP A 670 -0.466 4.707 5.951 1.00 0.00 C ATOM 140 CG TRP A 670 0.479 5.212 4.905 1.00 0.00 C ATOM 141 CD1 TRP A 670 1.310 6.267 5.061 1.00 0.00 C ATOM 142 CD2 TRP A 670 0.699 4.716 3.551 1.00 0.00 C ATOM 143 NE1 TRP A 670 2.033 6.445 3.896 1.00 0.00 N ATOM 144 CE2 TRP A 670 1.691 5.516 2.935 1.00 0.00 C ATOM 145 CE3 TRP A 670 0.143 3.661 2.807 1.00 0.00 C ATOM 146 CZ2 TRP A 670 2.116 5.276 1.627 1.00 0.00 C ATOM 147 CZ3 TRP A 670 0.567 3.418 1.490 1.00 0.00 C ATOM 148 CH2 TRP A 670 1.551 4.225 0.902 1.00 0.00 C ATOM 0 H TRP A 670 -1.460 6.499 4.668 1.00 0.00 H new ATOM 0 HA TRP A 670 -1.844 3.720 4.587 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.520 5.415 6.778 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.101 3.765 6.361 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.395 6.872 5.951 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.734 7.174 3.763 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -0.615 3.033 3.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 2.876 5.899 1.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 0.133 2.605 0.927 1.00 0.00 H new ATOM 0 HH2 TRP A 670 1.872 4.034 -0.111 1.00 0.00 H new ATOM 159 N ASN A 671 -3.463 5.058 7.078 1.00 0.00 N ATOM 160 CA ASN A 671 -4.501 4.720 8.091 1.00 0.00 C ATOM 161 C ASN A 671 -5.650 4.019 7.366 1.00 0.00 C ATOM 162 O ASN A 671 -6.197 3.041 7.833 1.00 0.00 O ATOM 163 CB ASN A 671 -4.957 6.063 8.673 1.00 0.00 C ATOM 164 CG ASN A 671 -4.965 5.984 10.200 1.00 0.00 C ATOM 165 OD1 ASN A 671 -6.004 5.809 10.806 1.00 0.00 O ATOM 166 ND2 ASN A 671 -3.842 6.107 10.854 1.00 0.00 N ATOM 0 H ASN A 671 -3.270 6.053 6.967 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.142 4.062 8.882 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.289 6.859 8.343 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -5.953 6.310 8.306 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -3.837 6.056 11.873 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -2.970 6.254 10.346 1.00 0.00 H new ATOM 173 N TRP A 672 -5.983 4.504 6.197 1.00 0.00 N ATOM 174 CA TRP A 672 -7.058 3.861 5.392 1.00 0.00 C ATOM 175 C TRP A 672 -6.567 2.480 4.952 1.00 0.00 C ATOM 176 O TRP A 672 -7.342 1.566 4.745 1.00 0.00 O ATOM 177 CB TRP A 672 -7.287 4.810 4.191 1.00 0.00 C ATOM 178 CG TRP A 672 -6.726 4.242 2.910 1.00 0.00 C ATOM 179 CD1 TRP A 672 -5.424 3.941 2.686 1.00 0.00 C ATOM 180 CD2 TRP A 672 -7.427 3.924 1.672 1.00 0.00 C ATOM 181 NE1 TRP A 672 -5.285 3.451 1.410 1.00 0.00 N ATOM 182 CE2 TRP A 672 -6.489 3.421 0.738 1.00 0.00 C ATOM 183 CE3 TRP A 672 -8.772 4.018 1.274 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -6.873 3.025 -0.544 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -9.162 3.622 -0.017 1.00 0.00 C ATOM 186 CH2 TRP A 672 -8.213 3.126 -0.923 1.00 0.00 C ATOM 0 H TRP A 672 -5.553 5.322 5.766 1.00 0.00 H new ATOM 0 HA TRP A 672 -7.990 3.712 5.937 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -8.355 4.992 4.070 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -6.821 5.774 4.396 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -4.622 4.066 3.398 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -4.398 3.146 1.008 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -9.511 4.397 1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -6.139 2.643 -1.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -10.198 3.700 -0.313 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -8.519 2.822 -1.913 1.00 0.00 H new ATOM 197 N PHE A 673 -5.273 2.329 4.814 1.00 0.00 N ATOM 198 CA PHE A 673 -4.714 1.007 4.393 1.00 0.00 C ATOM 199 C PHE A 673 -4.594 0.076 5.606 1.00 0.00 C ATOM 200 O PHE A 673 -3.532 -0.438 5.903 1.00 0.00 O ATOM 201 CB PHE A 673 -3.324 1.321 3.820 1.00 0.00 C ATOM 202 CG PHE A 673 -3.264 0.990 2.341 1.00 0.00 C ATOM 203 CD1 PHE A 673 -3.939 -0.127 1.829 1.00 0.00 C ATOM 204 CD2 PHE A 673 -2.519 1.805 1.479 1.00 0.00 C ATOM 205 CE1 PHE A 673 -3.871 -0.424 0.463 1.00 0.00 C ATOM 206 CE2 PHE A 673 -2.451 1.507 0.113 1.00 0.00 C ATOM 207 CZ PHE A 673 -3.126 0.393 -0.395 1.00 0.00 C ATOM 0 H PHE A 673 -4.581 3.061 4.974 1.00 0.00 H new ATOM 0 HA PHE A 673 -5.350 0.505 3.664 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -3.093 2.376 3.971 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -2.567 0.749 4.356 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -4.513 -0.760 2.490 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -1.996 2.665 1.869 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -4.394 -1.284 0.071 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -1.877 2.138 -0.549 1.00 0.00 H new ATOM 0 HZ PHE A 673 -3.073 0.163 -1.449 1.00 0.00 H new ATOM 217 N ASN A 674 -5.671 -0.146 6.313 1.00 0.00 N ATOM 218 CA ASN A 674 -5.611 -1.044 7.504 1.00 0.00 C ATOM 219 C ASN A 674 -5.507 -2.512 7.069 1.00 0.00 C ATOM 220 O ASN A 674 -5.322 -3.396 7.883 1.00 0.00 O ATOM 221 CB ASN A 674 -6.923 -0.799 8.253 1.00 0.00 C ATOM 222 CG ASN A 674 -6.815 -1.356 9.674 1.00 0.00 C ATOM 223 OD1 ASN A 674 -5.957 -2.168 9.958 1.00 0.00 O ATOM 224 ND2 ASN A 674 -7.655 -0.950 10.586 1.00 0.00 N ATOM 0 H ASN A 674 -6.588 0.255 6.118 1.00 0.00 H new ATOM 0 HA ASN A 674 -4.739 -0.839 8.126 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -7.141 0.269 8.286 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -7.749 -1.277 7.726 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -7.591 -1.314 11.537 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -8.376 -0.268 10.348 1.00 0.00 H new ATOM 231 N ILE A 675 -5.629 -2.777 5.795 1.00 0.00 N ATOM 232 CA ILE A 675 -5.542 -4.180 5.306 1.00 0.00 C ATOM 233 C ILE A 675 -4.142 -4.744 5.523 1.00 0.00 C ATOM 234 O ILE A 675 -3.974 -5.901 5.863 1.00 0.00 O ATOM 235 CB ILE A 675 -5.847 -4.092 3.810 1.00 0.00 C ATOM 236 CG1 ILE A 675 -4.752 -3.288 3.095 1.00 0.00 C ATOM 237 CG2 ILE A 675 -7.192 -3.405 3.613 1.00 0.00 C ATOM 238 CD1 ILE A 675 -5.122 -3.102 1.620 1.00 0.00 C ATOM 0 H ILE A 675 -5.786 -2.077 5.070 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.231 -4.838 5.836 1.00 0.00 H new ATOM 0 HB ILE A 675 -5.879 -5.097 3.390 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -4.630 -2.316 3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -3.796 -3.806 3.177 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -7.415 -3.340 2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -7.971 -3.981 4.112 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -7.154 -2.402 4.038 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -4.341 -2.531 1.118 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -5.221 -4.078 1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -6.068 -2.565 1.547 1.00 0.00 H new ATOM 250 N THR A 676 -3.120 -3.957 5.319 1.00 0.00 N ATOM 251 CA THR A 676 -1.738 -4.502 5.483 1.00 0.00 C ATOM 252 C THR A 676 -1.650 -5.326 6.765 1.00 0.00 C ATOM 253 O THR A 676 -0.874 -6.253 6.864 1.00 0.00 O ATOM 254 CB THR A 676 -0.810 -3.286 5.534 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.133 -2.493 6.667 1.00 0.00 O ATOM 256 CG2 THR A 676 -0.979 -2.454 4.260 1.00 0.00 C ATOM 0 H THR A 676 -3.178 -2.975 5.050 1.00 0.00 H new ATOM 0 HA THR A 676 -1.459 -5.166 4.665 1.00 0.00 H new ATOM 0 HB THR A 676 0.224 -3.623 5.608 1.00 0.00 H new ATOM 0 HG1 THR A 676 -1.866 -1.883 6.441 1.00 0.00 H new ATOM 0 HG21 THR A 676 -0.317 -1.589 4.300 1.00 0.00 H new ATOM 0 HG22 THR A 676 -0.728 -3.063 3.392 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.012 -2.116 4.180 1.00 0.00 H new ATOM 264 N ASN A 677 -2.494 -5.051 7.715 1.00 0.00 N ATOM 265 CA ASN A 677 -2.511 -5.888 8.936 1.00 0.00 C ATOM 266 C ASN A 677 -3.013 -7.261 8.506 1.00 0.00 C ATOM 267 O ASN A 677 -2.478 -8.288 8.867 1.00 0.00 O ATOM 268 CB ASN A 677 -3.517 -5.211 9.855 1.00 0.00 C ATOM 269 CG ASN A 677 -3.012 -5.249 11.298 1.00 0.00 C ATOM 270 OD1 ASN A 677 -2.136 -4.494 11.668 1.00 0.00 O ATOM 271 ND2 ASN A 677 -3.531 -6.107 12.134 1.00 0.00 N ATOM 0 H ASN A 677 -3.169 -4.286 7.697 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.546 -5.996 9.432 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -3.671 -4.178 9.542 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.482 -5.713 9.785 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -3.201 -6.143 13.098 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -4.267 -6.741 11.823 1.00 0.00 H new ATOM 278 N TRP A 678 -4.015 -7.257 7.668 1.00 0.00 N ATOM 279 CA TRP A 678 -4.572 -8.525 7.125 1.00 0.00 C ATOM 280 C TRP A 678 -3.454 -9.303 6.461 1.00 0.00 C ATOM 281 O TRP A 678 -3.513 -10.510 6.305 1.00 0.00 O ATOM 282 CB TRP A 678 -5.605 -8.065 6.083 1.00 0.00 C ATOM 283 CG TRP A 678 -5.018 -8.001 4.686 1.00 0.00 C ATOM 284 CD1 TRP A 678 -3.908 -7.329 4.301 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.529 -8.617 3.489 1.00 0.00 C ATOM 286 NE1 TRP A 678 -3.721 -7.493 2.952 1.00 0.00 N ATOM 287 CE2 TRP A 678 -4.699 -8.287 2.399 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.626 -9.419 3.267 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -4.970 -8.752 1.111 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -6.917 -9.898 1.984 1.00 0.00 C ATOM 291 CH2 TRP A 678 -6.090 -9.564 0.901 1.00 0.00 C ATOM 0 H TRP A 678 -4.477 -6.412 7.332 1.00 0.00 H new ATOM 0 HA TRP A 678 -5.017 -9.169 7.883 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.453 -8.749 6.088 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -5.986 -7.082 6.361 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.269 -6.753 4.954 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -2.953 -7.078 2.425 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.270 -9.682 4.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -4.323 -8.488 0.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -7.781 -10.527 1.827 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -6.317 -9.931 -0.089 1.00 0.00 H new ATOM 302 N LEU A 679 -2.433 -8.608 6.062 1.00 0.00 N ATOM 303 CA LEU A 679 -1.297 -9.286 5.391 1.00 0.00 C ATOM 304 C LEU A 679 -0.751 -10.453 6.236 1.00 0.00 C ATOM 305 O LEU A 679 0.069 -11.218 5.765 1.00 0.00 O ATOM 306 CB LEU A 679 -0.231 -8.208 5.208 1.00 0.00 C ATOM 307 CG LEU A 679 0.740 -8.632 4.108 1.00 0.00 C ATOM 308 CD1 LEU A 679 0.165 -8.245 2.744 1.00 0.00 C ATOM 309 CD2 LEU A 679 2.081 -7.925 4.315 1.00 0.00 C ATOM 0 H LEU A 679 -2.335 -7.599 6.171 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.606 -9.723 4.441 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.700 -7.259 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.308 -8.052 6.143 1.00 0.00 H new ATOM 0 HG LEU A 679 0.887 -9.711 4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 679 0.857 -8.547 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -0.792 -8.746 2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 679 0.019 -7.166 2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 679 2.776 -8.226 3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.933 -6.846 4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.490 -8.199 5.287 1.00 0.00 H new ATOM 321 N TRP A 680 -1.188 -10.625 7.471 1.00 0.00 N ATOM 322 CA TRP A 680 -0.650 -11.777 8.257 1.00 0.00 C ATOM 323 C TRP A 680 -1.029 -13.091 7.569 1.00 0.00 C ATOM 324 O TRP A 680 -0.520 -14.143 7.900 1.00 0.00 O ATOM 325 CB TRP A 680 -1.242 -11.702 9.677 1.00 0.00 C ATOM 326 CG TRP A 680 -2.697 -11.348 9.669 1.00 0.00 C ATOM 327 CD1 TRP A 680 -3.209 -10.222 10.207 1.00 0.00 C ATOM 328 CD2 TRP A 680 -3.831 -12.102 9.150 1.00 0.00 C ATOM 329 NE1 TRP A 680 -4.575 -10.217 10.023 1.00 0.00 N ATOM 330 CE2 TRP A 680 -5.010 -11.357 9.383 1.00 0.00 C ATOM 331 CE3 TRP A 680 -3.952 -13.339 8.500 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -6.264 -11.823 8.986 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -5.211 -13.815 8.099 1.00 0.00 C ATOM 334 CH2 TRP A 680 -6.365 -13.058 8.340 1.00 0.00 C ATOM 0 H TRP A 680 -1.870 -10.036 7.949 1.00 0.00 H new ATOM 0 HA TRP A 680 0.438 -11.734 8.315 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -1.107 -12.662 10.176 1.00 0.00 H new ATOM 0 HB3 TRP A 680 -0.693 -10.961 10.258 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -2.640 -9.449 10.702 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -5.190 -9.461 10.324 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -3.069 -13.931 8.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -7.149 -11.234 9.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -5.290 -14.770 7.602 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -7.330 -13.428 8.027 1.00 0.00 H new ATOM 345 N TYR A 681 -1.925 -13.038 6.613 1.00 0.00 N ATOM 346 CA TYR A 681 -2.339 -14.282 5.900 1.00 0.00 C ATOM 347 C TYR A 681 -1.253 -14.765 4.929 1.00 0.00 C ATOM 348 O TYR A 681 -1.402 -15.781 4.279 1.00 0.00 O ATOM 349 CB TYR A 681 -3.630 -13.913 5.155 1.00 0.00 C ATOM 350 CG TYR A 681 -3.385 -12.956 3.995 1.00 0.00 C ATOM 351 CD1 TYR A 681 -2.221 -12.179 3.920 1.00 0.00 C ATOM 352 CD2 TYR A 681 -4.355 -12.843 2.991 1.00 0.00 C ATOM 353 CE1 TYR A 681 -2.028 -11.301 2.847 1.00 0.00 C ATOM 354 CE2 TYR A 681 -4.161 -11.962 1.919 1.00 0.00 C ATOM 355 CZ TYR A 681 -2.997 -11.192 1.848 1.00 0.00 C ATOM 356 OH TYR A 681 -2.803 -10.328 0.791 1.00 0.00 O ATOM 0 H TYR A 681 -2.387 -12.185 6.297 1.00 0.00 H new ATOM 0 HA TYR A 681 -2.496 -15.107 6.595 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -4.100 -14.822 4.778 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -4.331 -13.458 5.855 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -1.470 -12.258 4.693 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -5.255 -13.437 3.043 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -1.128 -10.707 2.792 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -4.912 -11.878 1.147 1.00 0.00 H new ATOM 0 HH TYR A 681 -3.672 -10.040 0.440 1.00 0.00 H new ATOM 366 N ILE A 682 -0.161 -14.054 4.831 1.00 0.00 N ATOM 367 CA ILE A 682 0.930 -14.490 3.906 1.00 0.00 C ATOM 368 C ILE A 682 1.746 -15.613 4.555 1.00 0.00 C ATOM 369 O ILE A 682 2.124 -16.570 3.910 1.00 0.00 O ATOM 370 CB ILE A 682 1.807 -13.252 3.690 1.00 0.00 C ATOM 371 CG1 ILE A 682 0.987 -12.140 3.027 1.00 0.00 C ATOM 372 CG2 ILE A 682 2.990 -13.611 2.789 1.00 0.00 C ATOM 373 CD1 ILE A 682 0.392 -12.645 1.709 1.00 0.00 C ATOM 0 H ILE A 682 0.024 -13.194 5.348 1.00 0.00 H new ATOM 0 HA ILE A 682 0.538 -14.873 2.964 1.00 0.00 H new ATOM 0 HB ILE A 682 2.173 -12.904 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 682 0.189 -11.817 3.696 1.00 0.00 H new ATOM 0 HG13 ILE A 682 1.619 -11.272 2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 682 3.612 -12.729 2.637 1.00 0.00 H new ATOM 0 HG22 ILE A 682 3.582 -14.396 3.261 1.00 0.00 H new ATOM 0 HG23 ILE A 682 2.620 -13.965 1.827 1.00 0.00 H new ATOM 0 HD11 ILE A 682 -0.189 -11.849 1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 682 1.197 -12.946 1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 682 -0.255 -13.500 1.906 1.00 0.00 H new ATOM 385 N LYS A 683 2.020 -15.499 5.828 1.00 0.00 N ATOM 386 CA LYS A 683 2.812 -16.559 6.520 1.00 0.00 C ATOM 387 C LYS A 683 1.924 -17.768 6.826 1.00 0.00 C ATOM 388 O LYS A 683 0.818 -17.813 6.311 1.00 0.00 O ATOM 389 CB LYS A 683 3.297 -15.908 7.817 1.00 0.00 C ATOM 390 CG LYS A 683 4.246 -14.754 7.486 1.00 0.00 C ATOM 391 CD LYS A 683 5.526 -15.305 6.850 1.00 0.00 C ATOM 392 CE LYS A 683 6.737 -14.896 7.694 1.00 0.00 C ATOM 393 NZ LYS A 683 7.860 -14.778 6.722 1.00 0.00 N ATOM 394 OXT LYS A 683 2.366 -18.629 7.568 1.00 0.00 O ATOM 0 H LYS A 683 1.730 -14.719 6.418 1.00 0.00 H new ATOM 0 HA LYS A 683 3.640 -16.920 5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 683 2.447 -15.540 8.392 1.00 0.00 H new ATOM 0 HB3 LYS A 683 3.806 -16.645 8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 683 3.761 -14.056 6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 683 4.488 -14.198 8.392 1.00 0.00 H new ATOM 0 HD2 LYS A 683 5.470 -16.391 6.779 1.00 0.00 H new ATOM 0 HD3 LYS A 683 5.633 -14.924 5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 683 6.559 -13.952 8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 683 6.954 -15.640 8.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 8.727 -14.500 7.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 8.010 -15.694 6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 7.628 -14.057 6.009 1.00 0.00 H new TER 408 LYS A 683