USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 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= -2.19 K(o=-2.2,f=-10!) USER MOD Single : A 676 THR OG1 : rot -78:sc= 0.841 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 150:sc= 0.00173 USER MOD Single : A 683 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00813) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 8.183 9.532 8.772 1.00 0.00 N ATOM 2 CA GLU A 662 8.637 9.993 7.428 1.00 0.00 C ATOM 3 C GLU A 662 7.433 10.378 6.566 1.00 0.00 C ATOM 4 O GLU A 662 6.622 9.546 6.212 1.00 0.00 O ATOM 5 CB GLU A 662 9.367 8.792 6.823 1.00 0.00 C ATOM 6 CG GLU A 662 9.964 9.182 5.468 1.00 0.00 C ATOM 7 CD GLU A 662 11.493 9.158 5.554 1.00 0.00 C ATOM 8 OE1 GLU A 662 12.061 10.173 5.916 1.00 0.00 O ATOM 9 OE2 GLU A 662 12.066 8.122 5.256 1.00 0.00 O ATOM 0 HA GLU A 662 9.278 10.872 7.488 1.00 0.00 H new ATOM 0 HB2 GLU A 662 10.156 8.457 7.496 1.00 0.00 H new ATOM 0 HB3 GLU A 662 8.676 7.958 6.701 1.00 0.00 H new ATOM 0 HG2 GLU A 662 9.622 8.492 4.697 1.00 0.00 H new ATOM 0 HG3 GLU A 662 9.621 10.176 5.181 1.00 0.00 H new ATOM 18 N LEU A 663 7.313 11.637 6.224 1.00 0.00 N ATOM 19 CA LEU A 663 6.164 12.092 5.382 1.00 0.00 C ATOM 20 C LEU A 663 4.831 11.669 6.010 1.00 0.00 C ATOM 21 O LEU A 663 4.425 10.526 5.918 1.00 0.00 O ATOM 22 CB LEU A 663 6.359 11.410 4.027 1.00 0.00 C ATOM 23 CG LEU A 663 7.382 12.193 3.202 1.00 0.00 C ATOM 24 CD1 LEU A 663 7.961 11.289 2.114 1.00 0.00 C ATOM 25 CD2 LEU A 663 6.696 13.397 2.552 1.00 0.00 C ATOM 0 H LEU A 663 7.966 12.373 6.494 1.00 0.00 H new ATOM 0 HA LEU A 663 6.136 13.178 5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 663 6.700 10.385 4.170 1.00 0.00 H new ATOM 0 HB3 LEU A 663 5.409 11.359 3.494 1.00 0.00 H new ATOM 0 HG LEU A 663 8.186 12.538 3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 663 8.690 11.848 1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 663 8.448 10.430 2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 663 7.158 10.944 1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 663 7.423 13.956 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 663 5.893 13.051 1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 663 6.283 14.043 3.327 1.00 0.00 H new ATOM 37 N ASP A 664 4.148 12.582 6.645 1.00 0.00 N ATOM 38 CA ASP A 664 2.841 12.235 7.277 1.00 0.00 C ATOM 39 C ASP A 664 1.698 12.363 6.263 1.00 0.00 C ATOM 40 O ASP A 664 0.537 12.288 6.616 1.00 0.00 O ATOM 41 CB ASP A 664 2.668 13.249 8.408 1.00 0.00 C ATOM 42 CG ASP A 664 3.653 12.932 9.534 1.00 0.00 C ATOM 43 OD1 ASP A 664 4.844 13.080 9.312 1.00 0.00 O ATOM 44 OD2 ASP A 664 3.200 12.547 10.600 1.00 0.00 O ATOM 0 H ASP A 664 4.438 13.554 6.754 1.00 0.00 H new ATOM 0 HA ASP A 664 2.823 11.207 7.639 1.00 0.00 H new ATOM 0 HB2 ASP A 664 2.839 14.259 8.035 1.00 0.00 H new ATOM 0 HB3 ASP A 664 1.646 13.218 8.785 1.00 0.00 H new ATOM 49 N LYS A 665 2.012 12.551 5.007 1.00 0.00 N ATOM 50 CA LYS A 665 0.937 12.677 3.978 1.00 0.00 C ATOM 51 C LYS A 665 0.354 11.299 3.657 1.00 0.00 C ATOM 52 O LYS A 665 -0.844 11.100 3.684 1.00 0.00 O ATOM 53 CB LYS A 665 1.628 13.268 2.749 1.00 0.00 C ATOM 54 CG LYS A 665 0.617 14.074 1.932 1.00 0.00 C ATOM 55 CD LYS A 665 1.213 14.405 0.561 1.00 0.00 C ATOM 56 CE LYS A 665 1.800 15.818 0.585 1.00 0.00 C ATOM 57 NZ LYS A 665 0.661 16.713 0.236 1.00 0.00 N ATOM 0 H LYS A 665 2.965 12.623 4.650 1.00 0.00 H new ATOM 0 HA LYS A 665 0.111 13.302 4.317 1.00 0.00 H new ATOM 0 HB2 LYS A 665 2.455 13.908 3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 665 2.052 12.471 2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 665 -0.305 13.505 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 665 0.358 14.992 2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 665 1.988 13.682 0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 665 0.444 14.333 -0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 665 2.206 16.060 1.567 1.00 0.00 H new ATOM 0 HE3 LYS A 665 2.616 15.919 -0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 0.985 17.701 0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 0.299 16.463 -0.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 -0.097 16.600 0.939 1.00 0.00 H new ATOM 71 N TRP A 666 1.196 10.347 3.357 1.00 0.00 N ATOM 72 CA TRP A 666 0.696 8.977 3.037 1.00 0.00 C ATOM 73 C TRP A 666 0.304 8.247 4.324 1.00 0.00 C ATOM 74 O TRP A 666 -0.538 7.370 4.318 1.00 0.00 O ATOM 75 CB TRP A 666 1.870 8.274 2.355 1.00 0.00 C ATOM 76 CG TRP A 666 2.192 8.970 1.072 1.00 0.00 C ATOM 77 CD1 TRP A 666 3.256 9.782 0.874 1.00 0.00 C ATOM 78 CD2 TRP A 666 1.466 8.932 -0.192 1.00 0.00 C ATOM 79 NE1 TRP A 666 3.230 10.244 -0.430 1.00 0.00 N ATOM 80 CE2 TRP A 666 2.146 9.748 -1.126 1.00 0.00 C ATOM 81 CE3 TRP A 666 0.295 8.276 -0.612 1.00 0.00 C ATOM 82 CZ2 TRP A 666 1.682 9.907 -2.432 1.00 0.00 C ATOM 83 CZ3 TRP A 666 -0.175 8.432 -1.927 1.00 0.00 C ATOM 84 CH2 TRP A 666 0.517 9.247 -2.834 1.00 0.00 C ATOM 0 H TRP A 666 2.209 10.458 3.319 1.00 0.00 H new ATOM 0 HA TRP A 666 -0.189 8.997 2.401 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.740 8.278 3.011 1.00 0.00 H new ATOM 0 HB3 TRP A 666 1.620 7.231 2.162 1.00 0.00 H new ATOM 0 HD1 TRP A 666 4.004 10.029 1.613 1.00 0.00 H new ATOM 0 HE1 TRP A 666 3.926 10.874 -0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 666 -0.246 7.648 0.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 2.219 10.535 -3.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 -1.074 7.922 -2.241 1.00 0.00 H new ATOM 0 HH2 TRP A 666 0.150 9.365 -3.843 1.00 0.00 H new ATOM 95 N ALA A 667 0.905 8.605 5.428 1.00 0.00 N ATOM 96 CA ALA A 667 0.565 7.934 6.718 1.00 0.00 C ATOM 97 C ALA A 667 -0.920 8.125 7.034 1.00 0.00 C ATOM 98 O ALA A 667 -1.584 7.227 7.517 1.00 0.00 O ATOM 99 CB ALA A 667 1.431 8.629 7.770 1.00 0.00 C ATOM 0 H ALA A 667 1.617 9.333 5.493 1.00 0.00 H new ATOM 0 HA ALA A 667 0.749 6.860 6.686 1.00 0.00 H new ATOM 0 HB1 ALA A 667 1.237 8.190 8.749 1.00 0.00 H new ATOM 0 HB2 ALA A 667 2.484 8.501 7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 667 1.190 9.692 7.795 1.00 0.00 H new ATOM 105 N SER A 668 -1.448 9.288 6.759 1.00 0.00 N ATOM 106 CA SER A 668 -2.893 9.539 7.037 1.00 0.00 C ATOM 107 C SER A 668 -3.758 8.598 6.196 1.00 0.00 C ATOM 108 O SER A 668 -4.849 8.229 6.584 1.00 0.00 O ATOM 109 CB SER A 668 -3.130 10.994 6.632 1.00 0.00 C ATOM 110 OG SER A 668 -3.203 11.801 7.800 1.00 0.00 O ATOM 0 H SER A 668 -0.941 10.075 6.354 1.00 0.00 H new ATOM 0 HA SER A 668 -3.151 9.363 8.081 1.00 0.00 H new ATOM 0 HB2 SER A 668 -2.322 11.340 5.987 1.00 0.00 H new ATOM 0 HB3 SER A 668 -4.054 11.078 6.060 1.00 0.00 H new ATOM 0 HG SER A 668 -3.353 12.735 7.544 1.00 0.00 H new ATOM 116 N LEU A 669 -3.275 8.207 5.046 1.00 0.00 N ATOM 117 CA LEU A 669 -4.066 7.289 4.176 1.00 0.00 C ATOM 118 C LEU A 669 -3.921 5.844 4.661 1.00 0.00 C ATOM 119 O LEU A 669 -4.895 5.168 4.934 1.00 0.00 O ATOM 120 CB LEU A 669 -3.465 7.449 2.776 1.00 0.00 C ATOM 121 CG LEU A 669 -4.578 7.738 1.767 1.00 0.00 C ATOM 122 CD1 LEU A 669 -3.966 7.991 0.388 1.00 0.00 C ATOM 123 CD2 LEU A 669 -5.522 6.536 1.688 1.00 0.00 C ATOM 0 H LEU A 669 -2.367 8.484 4.672 1.00 0.00 H new ATOM 0 HA LEU A 669 -5.130 7.523 4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -2.738 8.261 2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -2.931 6.542 2.493 1.00 0.00 H new ATOM 0 HG LEU A 669 -5.134 8.619 2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -4.760 8.197 -0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -3.293 8.847 0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -3.409 7.110 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -6.315 6.743 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -4.964 5.655 1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -5.961 6.353 2.669 1.00 0.00 H new ATOM 135 N TRP A 670 -2.711 5.359 4.781 1.00 0.00 N ATOM 136 CA TRP A 670 -2.520 3.953 5.248 1.00 0.00 C ATOM 137 C TRP A 670 -3.427 3.676 6.451 1.00 0.00 C ATOM 138 O TRP A 670 -3.879 2.567 6.657 1.00 0.00 O ATOM 139 CB TRP A 670 -1.044 3.844 5.641 1.00 0.00 C ATOM 140 CG TRP A 670 -0.178 4.175 4.465 1.00 0.00 C ATOM 141 CD1 TRP A 670 0.911 4.976 4.510 1.00 0.00 C ATOM 142 CD2 TRP A 670 -0.302 3.730 3.080 1.00 0.00 C ATOM 143 NE1 TRP A 670 1.462 5.055 3.245 1.00 0.00 N ATOM 144 CE2 TRP A 670 0.751 4.306 2.329 1.00 0.00 C ATOM 145 CE3 TRP A 670 -1.215 2.897 2.407 1.00 0.00 C ATOM 146 CZ2 TRP A 670 0.895 4.063 0.962 1.00 0.00 C ATOM 147 CZ3 TRP A 670 -1.073 2.650 1.031 1.00 0.00 C ATOM 148 CH2 TRP A 670 -0.021 3.232 0.311 1.00 0.00 C ATOM 0 H TRP A 670 -1.853 5.872 4.577 1.00 0.00 H new ATOM 0 HA TRP A 670 -2.777 3.226 4.478 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.827 4.523 6.466 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.826 2.835 5.992 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.289 5.473 5.391 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.293 5.600 3.016 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -2.030 2.444 2.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 1.708 4.514 0.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 -1.779 2.008 0.525 1.00 0.00 H new ATOM 0 HH2 TRP A 670 0.082 3.038 -0.747 1.00 0.00 H new ATOM 159 N ASN A 671 -3.735 4.690 7.224 1.00 0.00 N ATOM 160 CA ASN A 671 -4.655 4.488 8.379 1.00 0.00 C ATOM 161 C ASN A 671 -5.987 3.969 7.838 1.00 0.00 C ATOM 162 O ASN A 671 -6.564 3.033 8.357 1.00 0.00 O ATOM 163 CB ASN A 671 -4.824 5.872 9.011 1.00 0.00 C ATOM 164 CG ASN A 671 -4.737 5.753 10.533 1.00 0.00 C ATOM 165 OD1 ASN A 671 -5.718 5.461 11.188 1.00 0.00 O ATOM 166 ND2 ASN A 671 -3.596 5.971 11.128 1.00 0.00 N ATOM 0 H ASN A 671 -3.390 5.642 7.103 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.282 3.772 9.111 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.051 6.548 8.644 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -5.784 6.300 8.724 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -3.528 5.896 12.143 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -2.773 6.216 10.578 1.00 0.00 H new ATOM 173 N TRP A 672 -6.455 4.556 6.765 1.00 0.00 N ATOM 174 CA TRP A 672 -7.722 4.084 6.142 1.00 0.00 C ATOM 175 C TRP A 672 -7.480 2.702 5.541 1.00 0.00 C ATOM 176 O TRP A 672 -8.382 1.896 5.415 1.00 0.00 O ATOM 177 CB TRP A 672 -8.059 5.139 5.060 1.00 0.00 C ATOM 178 CG TRP A 672 -7.766 4.626 3.671 1.00 0.00 C ATOM 179 CD1 TRP A 672 -6.556 4.213 3.226 1.00 0.00 C ATOM 180 CD2 TRP A 672 -8.677 4.485 2.541 1.00 0.00 C ATOM 181 NE1 TRP A 672 -6.664 3.815 1.914 1.00 0.00 N ATOM 182 CE2 TRP A 672 -7.952 3.966 1.440 1.00 0.00 C ATOM 183 CE3 TRP A 672 -10.047 4.750 2.368 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -8.565 3.720 0.213 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -10.667 4.503 1.131 1.00 0.00 C ATOM 186 CH2 TRP A 672 -9.928 3.990 0.056 1.00 0.00 C ATOM 0 H TRP A 672 -6.010 5.344 6.295 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.549 3.987 6.846 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -9.112 5.412 5.133 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -7.482 6.045 5.243 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.648 4.198 3.810 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -5.888 3.453 1.359 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -10.626 5.145 3.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -7.991 3.323 -0.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -11.720 4.710 1.008 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -10.411 3.804 -0.892 1.00 0.00 H new ATOM 197 N PHE A 673 -6.257 2.428 5.167 1.00 0.00 N ATOM 198 CA PHE A 673 -5.941 1.099 4.574 1.00 0.00 C ATOM 199 C PHE A 673 -5.691 0.076 5.684 1.00 0.00 C ATOM 200 O PHE A 673 -4.607 -0.457 5.819 1.00 0.00 O ATOM 201 CB PHE A 673 -4.674 1.322 3.741 1.00 0.00 C ATOM 202 CG PHE A 673 -4.815 0.644 2.397 1.00 0.00 C ATOM 203 CD1 PHE A 673 -5.966 0.844 1.623 1.00 0.00 C ATOM 204 CD2 PHE A 673 -3.791 -0.184 1.921 1.00 0.00 C ATOM 205 CE1 PHE A 673 -6.092 0.216 0.378 1.00 0.00 C ATOM 206 CE2 PHE A 673 -3.917 -0.812 0.676 1.00 0.00 C ATOM 207 CZ PHE A 673 -5.068 -0.612 -0.095 1.00 0.00 C ATOM 0 H PHE A 673 -5.466 3.067 5.247 1.00 0.00 H new ATOM 0 HA PHE A 673 -6.758 0.711 3.965 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -4.502 2.390 3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -3.807 0.925 4.269 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -6.757 1.483 1.987 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -2.903 -0.338 2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -6.980 0.371 -0.217 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -3.126 -1.451 0.311 1.00 0.00 H new ATOM 0 HZ PHE A 673 -5.166 -1.097 -1.055 1.00 0.00 H new ATOM 217 N ASN A 674 -6.693 -0.208 6.475 1.00 0.00 N ATOM 218 CA ASN A 674 -6.518 -1.207 7.571 1.00 0.00 C ATOM 219 C ASN A 674 -6.243 -2.592 6.976 1.00 0.00 C ATOM 220 O ASN A 674 -5.851 -3.510 7.668 1.00 0.00 O ATOM 221 CB ASN A 674 -7.843 -1.200 8.339 1.00 0.00 C ATOM 222 CG ASN A 674 -8.999 -1.534 7.391 1.00 0.00 C ATOM 223 OD1 ASN A 674 -8.788 -1.804 6.225 1.00 0.00 O ATOM 224 ND2 ASN A 674 -10.222 -1.526 7.847 1.00 0.00 N ATOM 0 H ASN A 674 -7.622 0.207 6.410 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.677 -0.966 8.221 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -7.806 -1.926 9.151 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -8.005 -0.222 8.793 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -11.000 -1.746 7.225 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -10.400 -1.300 8.825 1.00 0.00 H new ATOM 231 N ILE A 675 -6.438 -2.742 5.693 1.00 0.00 N ATOM 232 CA ILE A 675 -6.184 -4.053 5.036 1.00 0.00 C ATOM 233 C ILE A 675 -4.718 -4.464 5.240 1.00 0.00 C ATOM 234 O ILE A 675 -4.413 -5.608 5.552 1.00 0.00 O ATOM 235 CB ILE A 675 -6.502 -3.787 3.555 1.00 0.00 C ATOM 236 CG1 ILE A 675 -7.950 -4.188 3.271 1.00 0.00 C ATOM 237 CG2 ILE A 675 -5.570 -4.589 2.649 1.00 0.00 C ATOM 238 CD1 ILE A 675 -8.400 -3.572 1.946 1.00 0.00 C ATOM 0 H ILE A 675 -6.765 -2.005 5.069 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.783 -4.869 5.440 1.00 0.00 H new ATOM 0 HB ILE A 675 -6.358 -2.726 3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -8.036 -5.274 3.227 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -8.597 -3.850 4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -5.813 -4.386 1.606 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -4.537 -4.301 2.844 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -5.694 -5.653 2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -9.432 -3.858 1.744 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -8.330 -2.486 2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -7.759 -3.932 1.141 1.00 0.00 H new ATOM 250 N THR A 676 -3.793 -3.551 5.084 1.00 0.00 N ATOM 251 CA THR A 676 -2.358 -3.927 5.264 1.00 0.00 C ATOM 252 C THR A 676 -2.203 -4.756 6.538 1.00 0.00 C ATOM 253 O THR A 676 -1.330 -5.592 6.644 1.00 0.00 O ATOM 254 CB THR A 676 -1.592 -2.607 5.365 1.00 0.00 C ATOM 255 OG1 THR A 676 -2.152 -1.814 6.403 1.00 0.00 O ATOM 256 CG2 THR A 676 -1.689 -1.852 4.037 1.00 0.00 C ATOM 0 H THR A 676 -3.965 -2.575 4.843 1.00 0.00 H new ATOM 0 HA THR A 676 -1.979 -4.532 4.440 1.00 0.00 H new ATOM 0 HB THR A 676 -0.545 -2.813 5.587 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.975 -1.389 6.082 1.00 0.00 H new ATOM 0 HG21 THR A 676 -1.142 -0.912 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 676 -1.259 -2.459 3.241 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.735 -1.646 3.811 1.00 0.00 H new ATOM 264 N ASN A 677 -3.091 -4.584 7.475 1.00 0.00 N ATOM 265 CA ASN A 677 -3.040 -5.429 8.692 1.00 0.00 C ATOM 266 C ASN A 677 -3.305 -6.861 8.237 1.00 0.00 C ATOM 267 O ASN A 677 -2.638 -7.795 8.625 1.00 0.00 O ATOM 268 CB ASN A 677 -4.189 -4.928 9.554 1.00 0.00 C ATOM 269 CG ASN A 677 -3.794 -4.986 11.030 1.00 0.00 C ATOM 270 OD1 ASN A 677 -3.581 -6.053 11.573 1.00 0.00 O ATOM 271 ND2 ASN A 677 -3.686 -3.877 11.709 1.00 0.00 N ATOM 0 H ASN A 677 -3.845 -3.898 7.449 1.00 0.00 H new ATOM 0 HA ASN A 677 -2.095 -5.391 9.234 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -4.445 -3.905 9.277 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -5.077 -5.536 9.382 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -3.423 -3.906 12.694 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -3.864 -2.981 11.255 1.00 0.00 H new ATOM 278 N TRP A 678 -4.263 -7.006 7.358 1.00 0.00 N ATOM 279 CA TRP A 678 -4.606 -8.342 6.795 1.00 0.00 C ATOM 280 C TRP A 678 -3.365 -8.960 6.189 1.00 0.00 C ATOM 281 O TRP A 678 -3.226 -10.170 6.086 1.00 0.00 O ATOM 282 CB TRP A 678 -5.647 -8.035 5.707 1.00 0.00 C ATOM 283 CG TRP A 678 -5.021 -7.832 4.337 1.00 0.00 C ATOM 284 CD1 TRP A 678 -3.979 -7.020 4.025 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.424 -8.437 3.094 1.00 0.00 C ATOM 286 NE1 TRP A 678 -3.742 -7.089 2.672 1.00 0.00 N ATOM 287 CE2 TRP A 678 -4.609 -7.958 2.048 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.416 -9.346 2.797 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -4.791 -8.381 0.731 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -6.616 -9.788 1.481 1.00 0.00 C ATOM 291 CH2 TRP A 678 -5.803 -9.303 0.444 1.00 0.00 C ATOM 0 H TRP A 678 -4.832 -6.238 7.001 1.00 0.00 H new ATOM 0 HA TRP A 678 -4.986 -9.042 7.539 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.365 -8.853 5.656 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.203 -7.139 5.984 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.424 -6.416 4.728 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -3.014 -6.562 2.190 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.048 -9.723 3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -4.158 -8.001 -0.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -7.397 -10.502 1.265 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -5.958 -9.640 -0.570 1.00 0.00 H new ATOM 302 N LEU A 679 -2.455 -8.130 5.789 1.00 0.00 N ATOM 303 CA LEU A 679 -1.208 -8.652 5.174 1.00 0.00 C ATOM 304 C LEU A 679 -0.538 -9.717 6.064 1.00 0.00 C ATOM 305 O LEU A 679 0.397 -10.372 5.640 1.00 0.00 O ATOM 306 CB LEU A 679 -0.301 -7.433 5.008 1.00 0.00 C ATOM 307 CG LEU A 679 0.643 -7.656 3.826 1.00 0.00 C ATOM 308 CD1 LEU A 679 0.130 -6.887 2.608 1.00 0.00 C ATOM 309 CD2 LEU A 679 2.043 -7.156 4.193 1.00 0.00 C ATOM 0 H LEU A 679 -2.517 -7.114 5.859 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.411 -9.145 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.902 -6.539 4.843 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.273 -7.267 5.919 1.00 0.00 H new ATOM 0 HG LEU A 679 0.685 -8.719 3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 679 0.804 -7.047 1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -0.867 -7.242 2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 679 0.087 -5.823 2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 679 2.718 -7.314 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.999 -6.093 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.410 -7.705 5.060 1.00 0.00 H new ATOM 321 N TRP A 680 -0.994 -9.917 7.288 1.00 0.00 N ATOM 322 CA TRP A 680 -0.340 -10.955 8.137 1.00 0.00 C ATOM 323 C TRP A 680 -0.440 -12.332 7.479 1.00 0.00 C ATOM 324 O TRP A 680 0.220 -13.266 7.894 1.00 0.00 O ATOM 325 CB TRP A 680 -1.041 -10.961 9.511 1.00 0.00 C ATOM 326 CG TRP A 680 -2.528 -10.810 9.396 1.00 0.00 C ATOM 327 CD1 TRP A 680 -3.226 -9.775 9.904 1.00 0.00 C ATOM 328 CD2 TRP A 680 -3.510 -11.705 8.791 1.00 0.00 C ATOM 329 NE1 TRP A 680 -4.562 -9.950 9.617 1.00 0.00 N ATOM 330 CE2 TRP A 680 -4.792 -11.128 8.939 1.00 0.00 C ATOM 331 CE3 TRP A 680 -3.415 -12.937 8.127 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -5.939 -11.751 8.446 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -4.566 -13.571 7.631 1.00 0.00 C ATOM 334 CH2 TRP A 680 -5.825 -12.978 7.789 1.00 0.00 C ATOM 0 H TRP A 680 -1.771 -9.416 7.719 1.00 0.00 H new ATOM 0 HA TRP A 680 0.719 -10.725 8.257 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -0.812 -11.893 10.028 1.00 0.00 H new ATOM 0 HB3 TRP A 680 -0.643 -10.151 10.122 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -2.806 -8.942 10.448 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -5.293 -9.287 9.875 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -2.449 -13.402 7.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -6.907 -11.288 8.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -4.480 -14.521 7.125 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -6.706 -13.469 7.403 1.00 0.00 H new ATOM 345 N TYR A 681 -1.256 -12.485 6.461 1.00 0.00 N ATOM 346 CA TYR A 681 -1.362 -13.831 5.818 1.00 0.00 C ATOM 347 C TYR A 681 -0.033 -14.214 5.158 1.00 0.00 C ATOM 348 O TYR A 681 0.180 -15.356 4.798 1.00 0.00 O ATOM 349 CB TYR A 681 -2.488 -13.733 4.780 1.00 0.00 C ATOM 350 CG TYR A 681 -2.181 -12.679 3.745 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.166 -12.884 2.801 1.00 0.00 C ATOM 352 CD2 TYR A 681 -2.924 -11.497 3.723 1.00 0.00 C ATOM 353 CE1 TYR A 681 -0.898 -11.903 1.840 1.00 0.00 C ATOM 354 CE2 TYR A 681 -2.656 -10.518 2.762 1.00 0.00 C ATOM 355 CZ TYR A 681 -1.642 -10.719 1.821 1.00 0.00 C ATOM 356 OH TYR A 681 -1.379 -9.752 0.873 1.00 0.00 O ATOM 0 H TYR A 681 -1.840 -11.753 6.056 1.00 0.00 H new ATOM 0 HA TYR A 681 -1.584 -14.605 6.552 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -2.622 -14.698 4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -3.427 -13.495 5.279 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -0.591 -13.798 2.815 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -3.707 -11.339 4.450 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -0.116 -12.060 1.112 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -3.233 -9.605 2.746 1.00 0.00 H new ATOM 0 HH TYR A 681 -2.202 -9.260 0.671 1.00 0.00 H new ATOM 366 N ILE A 682 0.866 -13.277 5.004 1.00 0.00 N ATOM 367 CA ILE A 682 2.179 -13.604 4.375 1.00 0.00 C ATOM 368 C ILE A 682 3.093 -14.291 5.395 1.00 0.00 C ATOM 369 O ILE A 682 3.961 -15.065 5.041 1.00 0.00 O ATOM 370 CB ILE A 682 2.769 -12.256 3.963 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.804 -11.550 3.010 1.00 0.00 C ATOM 372 CG2 ILE A 682 4.109 -12.475 3.259 1.00 0.00 C ATOM 373 CD1 ILE A 682 2.350 -10.165 2.670 1.00 0.00 C ATOM 0 H ILE A 682 0.748 -12.304 5.285 1.00 0.00 H new ATOM 0 HA ILE A 682 2.073 -14.281 3.527 1.00 0.00 H new ATOM 0 HB ILE A 682 2.923 -11.642 4.850 1.00 0.00 H new ATOM 0 HG12 ILE A 682 1.679 -12.137 2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 682 0.820 -11.462 3.470 1.00 0.00 H new ATOM 0 HG21 ILE A 682 4.528 -11.512 2.966 1.00 0.00 H new ATOM 0 HG22 ILE A 682 4.798 -12.979 3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 682 3.958 -13.090 2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 682 1.663 -9.660 1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 682 2.452 -9.580 3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 682 3.325 -10.265 2.192 1.00 0.00 H new ATOM 385 N LYS A 683 2.903 -14.015 6.658 1.00 0.00 N ATOM 386 CA LYS A 683 3.760 -14.652 7.701 1.00 0.00 C ATOM 387 C LYS A 683 3.453 -16.149 7.797 1.00 0.00 C ATOM 388 O LYS A 683 3.608 -16.698 8.874 1.00 0.00 O ATOM 389 CB LYS A 683 3.390 -13.946 9.007 1.00 0.00 C ATOM 390 CG LYS A 683 4.566 -14.027 9.982 1.00 0.00 C ATOM 391 CD LYS A 683 5.469 -12.807 9.795 1.00 0.00 C ATOM 392 CE LYS A 683 6.926 -13.206 10.047 1.00 0.00 C ATOM 393 NZ LYS A 683 7.063 -13.245 11.529 1.00 0.00 N ATOM 394 OXT LYS A 683 3.069 -16.720 6.789 1.00 0.00 O ATOM 0 H LYS A 683 2.191 -13.376 7.013 1.00 0.00 H new ATOM 0 HA LYS A 683 4.822 -14.558 7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 683 3.138 -12.904 8.811 1.00 0.00 H new ATOM 0 HB3 LYS A 683 2.507 -14.410 9.446 1.00 0.00 H new ATOM 0 HG2 LYS A 683 4.200 -14.068 11.008 1.00 0.00 H new ATOM 0 HG3 LYS A 683 5.133 -14.942 9.810 1.00 0.00 H new ATOM 0 HD2 LYS A 683 5.359 -12.411 8.785 1.00 0.00 H new ATOM 0 HD3 LYS A 683 5.174 -12.014 10.482 1.00 0.00 H new ATOM 0 HE2 LYS A 683 7.152 -14.176 9.604 1.00 0.00 H new ATOM 0 HE3 LYS A 683 7.615 -12.486 9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 8.052 -13.445 11.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 6.783 -12.326 11.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 6.450 -13.991 11.915 1.00 0.00 H new TER 408 LYS A 683