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= 0.0128 X(o=0.013,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.212 K(o=-0.21,f=-6.1!) USER MOD Single : A 676 THR OG1 : rot -85:sc= 0.395 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot -87:sc= 0.785 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 6.675 15.620 9.676 1.00 0.00 N ATOM 2 CA GLU A 662 5.435 14.844 9.962 1.00 0.00 C ATOM 3 C GLU A 662 4.516 14.844 8.737 1.00 0.00 C ATOM 4 O GLU A 662 3.392 15.305 8.790 1.00 0.00 O ATOM 5 CB GLU A 662 4.773 15.572 11.134 1.00 0.00 C ATOM 6 CG GLU A 662 4.997 14.781 12.425 1.00 0.00 C ATOM 7 CD GLU A 662 4.855 15.715 13.629 1.00 0.00 C ATOM 8 OE1 GLU A 662 3.815 16.342 13.747 1.00 0.00 O ATOM 9 OE2 GLU A 662 5.788 15.786 14.411 1.00 0.00 O ATOM 0 HA GLU A 662 5.645 13.801 10.199 1.00 0.00 H new ATOM 0 HB2 GLU A 662 5.189 16.575 11.234 1.00 0.00 H new ATOM 0 HB3 GLU A 662 3.705 15.687 10.947 1.00 0.00 H new ATOM 0 HG2 GLU A 662 4.275 13.968 12.495 1.00 0.00 H new ATOM 0 HG3 GLU A 662 5.988 14.327 12.418 1.00 0.00 H new ATOM 18 N LEU A 663 4.985 14.329 7.632 1.00 0.00 N ATOM 19 CA LEU A 663 4.140 14.298 6.401 1.00 0.00 C ATOM 20 C LEU A 663 2.877 13.469 6.651 1.00 0.00 C ATOM 21 O LEU A 663 2.943 12.281 6.905 1.00 0.00 O ATOM 22 CB LEU A 663 5.011 13.637 5.328 1.00 0.00 C ATOM 23 CG LEU A 663 5.310 14.645 4.217 1.00 0.00 C ATOM 24 CD1 LEU A 663 6.290 14.030 3.217 1.00 0.00 C ATOM 25 CD2 LEU A 663 4.010 15.006 3.495 1.00 0.00 C ATOM 0 H LEU A 663 5.917 13.928 7.528 1.00 0.00 H new ATOM 0 HA LEU A 663 3.816 15.294 6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 663 5.942 13.281 5.770 1.00 0.00 H new ATOM 0 HB3 LEU A 663 4.500 12.767 4.916 1.00 0.00 H new ATOM 0 HG LEU A 663 5.750 15.543 4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 663 6.502 14.749 2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 663 7.217 13.770 3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 663 5.851 13.132 2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 663 4.221 15.724 2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 663 3.572 14.106 3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 663 3.309 15.445 4.205 1.00 0.00 H new ATOM 37 N ASP A 664 1.726 14.085 6.583 1.00 0.00 N ATOM 38 CA ASP A 664 0.461 13.330 6.819 1.00 0.00 C ATOM 39 C ASP A 664 -0.035 12.684 5.518 1.00 0.00 C ATOM 40 O ASP A 664 -1.130 12.158 5.457 1.00 0.00 O ATOM 41 CB ASP A 664 -0.541 14.377 7.316 1.00 0.00 C ATOM 42 CG ASP A 664 -0.739 15.452 6.245 1.00 0.00 C ATOM 43 OD1 ASP A 664 0.185 16.217 6.023 1.00 0.00 O ATOM 44 OD2 ASP A 664 -1.811 15.493 5.664 1.00 0.00 O ATOM 0 H ASP A 664 1.608 15.076 6.375 1.00 0.00 H new ATOM 0 HA ASP A 664 0.597 12.521 7.536 1.00 0.00 H new ATOM 0 HB2 ASP A 664 -1.494 13.901 7.548 1.00 0.00 H new ATOM 0 HB3 ASP A 664 -0.179 14.831 8.238 1.00 0.00 H new ATOM 49 N LYS A 665 0.761 12.713 4.480 1.00 0.00 N ATOM 50 CA LYS A 665 0.331 12.094 3.193 1.00 0.00 C ATOM 51 C LYS A 665 0.458 10.571 3.279 1.00 0.00 C ATOM 52 O LYS A 665 -0.266 9.840 2.632 1.00 0.00 O ATOM 53 CB LYS A 665 1.290 12.655 2.141 1.00 0.00 C ATOM 54 CG LYS A 665 0.548 12.831 0.813 1.00 0.00 C ATOM 55 CD LYS A 665 1.429 12.336 -0.336 1.00 0.00 C ATOM 56 CE LYS A 665 1.088 10.878 -0.651 1.00 0.00 C ATOM 57 NZ LYS A 665 1.123 10.788 -2.138 1.00 0.00 N ATOM 0 H LYS A 665 1.688 13.138 4.469 1.00 0.00 H new ATOM 0 HA LYS A 665 -0.709 12.316 2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 665 1.692 13.612 2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 665 2.137 11.981 2.010 1.00 0.00 H new ATOM 0 HG2 LYS A 665 -0.389 12.275 0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 665 0.293 13.880 0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 665 1.274 12.955 -1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 665 2.481 12.424 -0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 665 1.808 10.197 -0.197 1.00 0.00 H new ATOM 0 HE3 LYS A 665 0.106 10.609 -0.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 0.899 9.816 -2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 0.423 11.442 -2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 2.072 11.043 -2.479 1.00 0.00 H new ATOM 71 N TRP A 666 1.376 10.092 4.075 1.00 0.00 N ATOM 72 CA TRP A 666 1.557 8.617 4.209 1.00 0.00 C ATOM 73 C TRP A 666 0.640 8.070 5.305 1.00 0.00 C ATOM 74 O TRP A 666 -0.072 7.106 5.104 1.00 0.00 O ATOM 75 CB TRP A 666 3.025 8.436 4.594 1.00 0.00 C ATOM 76 CG TRP A 666 3.890 8.823 3.438 1.00 0.00 C ATOM 77 CD1 TRP A 666 4.818 9.808 3.454 1.00 0.00 C ATOM 78 CD2 TRP A 666 3.919 8.255 2.097 1.00 0.00 C ATOM 79 NE1 TRP A 666 5.417 9.877 2.209 1.00 0.00 N ATOM 80 CE2 TRP A 666 4.896 8.939 1.338 1.00 0.00 C ATOM 81 CE3 TRP A 666 3.199 7.221 1.473 1.00 0.00 C ATOM 82 CZ2 TRP A 666 5.152 8.610 0.006 1.00 0.00 C ATOM 83 CZ3 TRP A 666 3.452 6.885 0.133 1.00 0.00 C ATOM 84 CH2 TRP A 666 4.426 7.579 -0.599 1.00 0.00 C ATOM 0 H TRP A 666 2.009 10.659 4.639 1.00 0.00 H new ATOM 0 HA TRP A 666 1.307 8.082 3.293 1.00 0.00 H new ATOM 0 HB2 TRP A 666 3.263 9.050 5.463 1.00 0.00 H new ATOM 0 HB3 TRP A 666 3.214 7.400 4.874 1.00 0.00 H new ATOM 0 HD1 TRP A 666 5.052 10.437 4.300 1.00 0.00 H new ATOM 0 HE1 TRP A 666 6.153 10.539 1.964 1.00 0.00 H new ATOM 0 HE3 TRP A 666 2.446 6.681 2.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 5.904 9.147 -0.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 2.894 6.088 -0.336 1.00 0.00 H new ATOM 0 HH2 TRP A 666 4.616 7.317 -1.630 1.00 0.00 H new ATOM 95 N ALA A 667 0.647 8.682 6.461 1.00 0.00 N ATOM 96 CA ALA A 667 -0.231 8.197 7.568 1.00 0.00 C ATOM 97 C ALA A 667 -1.690 8.165 7.103 1.00 0.00 C ATOM 98 O ALA A 667 -2.432 7.255 7.418 1.00 0.00 O ATOM 99 CB ALA A 667 -0.051 9.213 8.697 1.00 0.00 C ATOM 0 H ALA A 667 1.221 9.495 6.686 1.00 0.00 H new ATOM 0 HA ALA A 667 0.027 7.187 7.888 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -0.667 8.924 9.549 1.00 0.00 H new ATOM 0 HB2 ALA A 667 0.996 9.240 8.999 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -0.354 10.201 8.349 1.00 0.00 H new ATOM 105 N SER A 668 -2.100 9.147 6.345 1.00 0.00 N ATOM 106 CA SER A 668 -3.508 9.172 5.848 1.00 0.00 C ATOM 107 C SER A 668 -3.774 7.935 4.987 1.00 0.00 C ATOM 108 O SER A 668 -4.885 7.452 4.902 1.00 0.00 O ATOM 109 CB SER A 668 -3.615 10.444 5.008 1.00 0.00 C ATOM 110 OG SER A 668 -4.791 10.381 4.213 1.00 0.00 O ATOM 0 H SER A 668 -1.522 9.933 6.048 1.00 0.00 H new ATOM 0 HA SER A 668 -4.236 9.164 6.659 1.00 0.00 H new ATOM 0 HB2 SER A 668 -3.646 11.320 5.656 1.00 0.00 H new ATOM 0 HB3 SER A 668 -2.736 10.549 4.371 1.00 0.00 H new ATOM 0 HG SER A 668 -4.865 11.196 3.673 1.00 0.00 H new ATOM 116 N LEU A 669 -2.755 7.420 4.351 1.00 0.00 N ATOM 117 CA LEU A 669 -2.936 6.210 3.496 1.00 0.00 C ATOM 118 C LEU A 669 -2.954 4.957 4.377 1.00 0.00 C ATOM 119 O LEU A 669 -3.777 4.070 4.226 1.00 0.00 O ATOM 120 CB LEU A 669 -1.710 6.200 2.569 1.00 0.00 C ATOM 121 CG LEU A 669 -2.071 5.644 1.179 1.00 0.00 C ATOM 122 CD1 LEU A 669 -2.340 4.137 1.267 1.00 0.00 C ATOM 123 CD2 LEU A 669 -3.314 6.360 0.633 1.00 0.00 C ATOM 0 H LEU A 669 -1.804 7.786 4.387 1.00 0.00 H new ATOM 0 HA LEU A 669 -3.870 6.224 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -1.318 7.212 2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -0.920 5.594 3.012 1.00 0.00 H new ATOM 0 HG LEU A 669 -1.233 5.817 0.504 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -2.594 3.754 0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -1.448 3.629 1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -3.169 3.955 1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -3.562 5.960 -0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -4.153 6.201 1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -3.112 7.428 0.550 1.00 0.00 H new ATOM 135 N TRP A 670 -2.049 4.875 5.299 1.00 0.00 N ATOM 136 CA TRP A 670 -2.017 3.680 6.179 1.00 0.00 C ATOM 137 C TRP A 670 -3.200 3.713 7.154 1.00 0.00 C ATOM 138 O TRP A 670 -3.489 2.740 7.822 1.00 0.00 O ATOM 139 CB TRP A 670 -0.680 3.763 6.918 1.00 0.00 C ATOM 140 CG TRP A 670 0.421 3.974 5.923 1.00 0.00 C ATOM 141 CD1 TRP A 670 1.356 4.947 5.993 1.00 0.00 C ATOM 142 CD2 TRP A 670 0.700 3.225 4.705 1.00 0.00 C ATOM 143 NE1 TRP A 670 2.202 4.836 4.904 1.00 0.00 N ATOM 144 CE2 TRP A 670 1.837 3.790 4.080 1.00 0.00 C ATOM 145 CE3 TRP A 670 0.087 2.120 4.090 1.00 0.00 C ATOM 146 CZ2 TRP A 670 2.348 3.276 2.887 1.00 0.00 C ATOM 147 CZ3 TRP A 670 0.597 1.601 2.889 1.00 0.00 C ATOM 148 CH2 TRP A 670 1.725 2.178 2.289 1.00 0.00 C ATOM 0 H TRP A 670 -1.333 5.577 5.484 1.00 0.00 H new ATOM 0 HA TRP A 670 -2.103 2.747 5.622 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.699 4.582 7.637 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.505 2.847 7.483 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.431 5.691 6.773 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.997 5.451 4.731 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -0.782 1.667 4.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 3.218 3.724 2.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 0.117 0.752 2.425 1.00 0.00 H new ATOM 0 HH2 TRP A 670 2.112 1.774 1.365 1.00 0.00 H new ATOM 159 N ASN A 671 -3.894 4.820 7.227 1.00 0.00 N ATOM 160 CA ASN A 671 -5.069 4.908 8.141 1.00 0.00 C ATOM 161 C ASN A 671 -6.277 4.234 7.485 1.00 0.00 C ATOM 162 O ASN A 671 -6.755 3.214 7.942 1.00 0.00 O ATOM 163 CB ASN A 671 -5.321 6.405 8.331 1.00 0.00 C ATOM 164 CG ASN A 671 -4.911 6.819 9.746 1.00 0.00 C ATOM 165 OD1 ASN A 671 -5.730 7.279 10.518 1.00 0.00 O ATOM 166 ND2 ASN A 671 -3.670 6.674 10.122 1.00 0.00 N ATOM 0 H ASN A 671 -3.697 5.666 6.693 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.897 4.410 9.095 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.754 6.976 7.596 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -6.375 6.631 8.166 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -3.387 6.946 11.063 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -2.983 6.288 9.475 1.00 0.00 H new ATOM 173 N TRP A 672 -6.768 4.791 6.408 1.00 0.00 N ATOM 174 CA TRP A 672 -7.939 4.174 5.717 1.00 0.00 C ATOM 175 C TRP A 672 -7.579 2.757 5.242 1.00 0.00 C ATOM 176 O TRP A 672 -8.424 1.884 5.185 1.00 0.00 O ATOM 177 CB TRP A 672 -8.248 5.093 4.520 1.00 0.00 C ATOM 178 CG TRP A 672 -7.250 4.846 3.435 1.00 0.00 C ATOM 179 CD1 TRP A 672 -5.925 5.021 3.571 1.00 0.00 C ATOM 180 CD2 TRP A 672 -7.464 4.383 2.070 1.00 0.00 C ATOM 181 NE1 TRP A 672 -5.302 4.657 2.396 1.00 0.00 N ATOM 182 CE2 TRP A 672 -6.207 4.273 1.432 1.00 0.00 C ATOM 183 CE3 TRP A 672 -8.608 4.045 1.333 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -6.091 3.843 0.110 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -8.499 3.614 0.001 1.00 0.00 C ATOM 186 CH2 TRP A 672 -7.242 3.514 -0.610 1.00 0.00 C ATOM 0 H TRP A 672 -6.410 5.644 5.978 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.803 4.081 6.375 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -9.256 4.903 4.152 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -8.213 6.137 4.830 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.428 5.387 4.457 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -4.292 4.671 2.258 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -9.582 4.117 1.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -5.119 3.765 -0.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -9.389 3.358 -0.555 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -7.163 3.183 -1.635 1.00 0.00 H new ATOM 197 N PHE A 673 -6.331 2.518 4.902 1.00 0.00 N ATOM 198 CA PHE A 673 -5.941 1.153 4.435 1.00 0.00 C ATOM 199 C PHE A 673 -5.558 0.276 5.632 1.00 0.00 C ATOM 200 O PHE A 673 -4.447 -0.206 5.731 1.00 0.00 O ATOM 201 CB PHE A 673 -4.740 1.375 3.511 1.00 0.00 C ATOM 202 CG PHE A 673 -4.927 0.594 2.232 1.00 0.00 C ATOM 203 CD1 PHE A 673 -6.097 0.753 1.480 1.00 0.00 C ATOM 204 CD2 PHE A 673 -3.928 -0.282 1.796 1.00 0.00 C ATOM 205 CE1 PHE A 673 -6.268 0.032 0.291 1.00 0.00 C ATOM 206 CE2 PHE A 673 -4.099 -1.005 0.609 1.00 0.00 C ATOM 207 CZ PHE A 673 -5.270 -0.847 -0.145 1.00 0.00 C ATOM 0 H PHE A 673 -5.576 3.203 4.928 1.00 0.00 H new ATOM 0 HA PHE A 673 -6.754 0.642 3.919 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -4.633 2.436 3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -3.823 1.060 4.009 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -6.867 1.431 1.816 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -3.024 -0.401 2.375 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -7.170 0.155 -0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -3.329 -1.684 0.275 1.00 0.00 H new ATOM 0 HZ PHE A 673 -5.402 -1.403 -1.061 1.00 0.00 H new ATOM 217 N ASN A 674 -6.474 0.065 6.541 1.00 0.00 N ATOM 218 CA ASN A 674 -6.167 -0.781 7.733 1.00 0.00 C ATOM 219 C ASN A 674 -5.955 -2.241 7.316 1.00 0.00 C ATOM 220 O ASN A 674 -5.441 -3.043 8.073 1.00 0.00 O ATOM 221 CB ASN A 674 -7.389 -0.651 8.648 1.00 0.00 C ATOM 222 CG ASN A 674 -8.641 -1.136 7.913 1.00 0.00 C ATOM 223 OD1 ASN A 674 -8.894 -0.744 6.791 1.00 0.00 O ATOM 224 ND2 ASN A 674 -9.442 -1.979 8.504 1.00 0.00 N ATOM 0 H ASN A 674 -7.421 0.442 6.510 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.252 -0.463 8.233 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -7.239 -1.236 9.555 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -7.516 0.387 8.955 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -10.280 -2.308 8.024 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -9.231 -2.309 9.446 1.00 0.00 H new ATOM 231 N ILE A 675 -6.344 -2.590 6.120 1.00 0.00 N ATOM 232 CA ILE A 675 -6.166 -3.992 5.646 1.00 0.00 C ATOM 233 C ILE A 675 -4.698 -4.397 5.714 1.00 0.00 C ATOM 234 O ILE A 675 -4.369 -5.522 6.045 1.00 0.00 O ATOM 235 CB ILE A 675 -6.640 -3.978 4.194 1.00 0.00 C ATOM 236 CG1 ILE A 675 -5.789 -3.006 3.366 1.00 0.00 C ATOM 237 CG2 ILE A 675 -8.096 -3.537 4.155 1.00 0.00 C ATOM 238 CD1 ILE A 675 -6.290 -2.981 1.919 1.00 0.00 C ATOM 0 H ILE A 675 -6.780 -1.960 5.447 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.721 -4.704 6.258 1.00 0.00 H new ATOM 0 HB ILE A 675 -6.540 -4.978 3.772 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -5.841 -2.006 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -4.743 -3.310 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -8.445 -3.524 3.122 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -8.703 -4.233 4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -8.185 -2.538 4.581 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -5.682 -2.289 1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -6.215 -3.980 1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -7.330 -2.655 1.900 1.00 0.00 H new ATOM 250 N THR A 676 -3.802 -3.505 5.395 1.00 0.00 N ATOM 251 CA THR A 676 -2.357 -3.885 5.416 1.00 0.00 C ATOM 252 C THR A 676 -2.037 -4.666 6.689 1.00 0.00 C ATOM 253 O THR A 676 -1.143 -5.486 6.715 1.00 0.00 O ATOM 254 CB THR A 676 -1.578 -2.571 5.357 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.940 -1.759 6.466 1.00 0.00 O ATOM 256 CG2 THR A 676 -1.906 -1.837 4.056 1.00 0.00 C ATOM 0 H THR A 676 -4.001 -2.542 5.124 1.00 0.00 H new ATOM 0 HA THR A 676 -2.091 -4.531 4.579 1.00 0.00 H new ATOM 0 HB THR A 676 -0.509 -2.780 5.392 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.747 -1.248 6.248 1.00 0.00 H new ATOM 0 HG21 THR A 676 -1.349 -0.901 4.016 1.00 0.00 H new ATOM 0 HG22 THR A 676 -1.628 -2.461 3.206 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.975 -1.626 4.017 1.00 0.00 H new ATOM 264 N ASN A 677 -2.807 -4.481 7.720 1.00 0.00 N ATOM 265 CA ASN A 677 -2.590 -5.292 8.939 1.00 0.00 C ATOM 266 C ASN A 677 -2.936 -6.726 8.560 1.00 0.00 C ATOM 267 O ASN A 677 -2.219 -7.663 8.844 1.00 0.00 O ATOM 268 CB ASN A 677 -3.587 -4.744 9.951 1.00 0.00 C ATOM 269 CG ASN A 677 -2.944 -4.692 11.338 1.00 0.00 C ATOM 270 OD1 ASN A 677 -2.688 -3.626 11.862 1.00 0.00 O ATOM 271 ND2 ASN A 677 -2.670 -5.807 11.959 1.00 0.00 N ATOM 0 H ASN A 677 -3.572 -3.808 7.770 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.577 -5.259 9.341 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -3.911 -3.747 9.653 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.477 -5.373 9.976 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -2.241 -5.783 12.884 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -2.885 -6.702 11.519 1.00 0.00 H new ATOM 278 N TRP A 678 -4.019 -6.872 7.845 1.00 0.00 N ATOM 279 CA TRP A 678 -4.447 -8.209 7.356 1.00 0.00 C ATOM 280 C TRP A 678 -3.316 -8.824 6.555 1.00 0.00 C ATOM 281 O TRP A 678 -3.222 -10.028 6.388 1.00 0.00 O ATOM 282 CB TRP A 678 -5.649 -7.903 6.446 1.00 0.00 C ATOM 283 CG TRP A 678 -5.244 -7.766 4.989 1.00 0.00 C ATOM 284 CD1 TRP A 678 -4.282 -6.959 4.483 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.813 -8.444 3.855 1.00 0.00 C ATOM 286 NE1 TRP A 678 -4.240 -7.103 3.118 1.00 0.00 N ATOM 287 CE2 TRP A 678 -5.170 -8.016 2.677 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.818 -9.379 3.758 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -5.533 -8.516 1.426 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -7.200 -9.895 2.515 1.00 0.00 C ATOM 291 CH2 TRP A 678 -6.559 -9.462 1.344 1.00 0.00 C ATOM 0 H TRP A 678 -4.635 -6.105 7.576 1.00 0.00 H new ATOM 0 HA TRP A 678 -4.702 -8.907 8.153 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.388 -8.698 6.543 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.128 -6.981 6.777 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.647 -6.305 5.062 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -3.599 -6.596 2.507 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.318 -9.719 4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -5.028 -8.177 0.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -7.990 -10.629 2.456 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -6.857 -9.858 0.384 1.00 0.00 H new ATOM 302 N LEU A 679 -2.460 -7.990 6.049 1.00 0.00 N ATOM 303 CA LEU A 679 -1.330 -8.500 5.235 1.00 0.00 C ATOM 304 C LEU A 679 -0.513 -9.559 5.997 1.00 0.00 C ATOM 305 O LEU A 679 0.356 -10.188 5.422 1.00 0.00 O ATOM 306 CB LEU A 679 -0.467 -7.279 4.924 1.00 0.00 C ATOM 307 CG LEU A 679 0.363 -7.546 3.669 1.00 0.00 C ATOM 308 CD1 LEU A 679 -0.456 -7.182 2.429 1.00 0.00 C ATOM 309 CD2 LEU A 679 1.632 -6.693 3.708 1.00 0.00 C ATOM 0 H LEU A 679 -2.493 -6.977 6.163 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.690 -8.990 4.330 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -1.098 -6.403 4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.189 -7.060 5.767 1.00 0.00 H new ATOM 0 HG LEU A 679 0.634 -8.601 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 679 0.136 -7.372 1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -1.362 -7.787 2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 679 -0.726 -6.127 2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 679 2.225 -6.882 2.813 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.360 -5.638 3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.216 -6.950 4.592 1.00 0.00 H new ATOM 321 N TRP A 680 -0.771 -9.792 7.271 1.00 0.00 N ATOM 322 CA TRP A 680 0.026 -10.840 7.977 1.00 0.00 C ATOM 323 C TRP A 680 -0.224 -12.201 7.319 1.00 0.00 C ATOM 324 O TRP A 680 0.490 -13.156 7.557 1.00 0.00 O ATOM 325 CB TRP A 680 -0.402 -10.850 9.457 1.00 0.00 C ATOM 326 CG TRP A 680 -1.886 -10.721 9.619 1.00 0.00 C ATOM 327 CD1 TRP A 680 -2.498 -9.681 10.221 1.00 0.00 C ATOM 328 CD2 TRP A 680 -2.944 -11.646 9.232 1.00 0.00 C ATOM 329 NE1 TRP A 680 -3.861 -9.886 10.196 1.00 0.00 N ATOM 330 CE2 TRP A 680 -4.188 -11.087 9.604 1.00 0.00 C ATOM 331 CE3 TRP A 680 -2.948 -12.894 8.593 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -5.393 -11.745 9.352 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -4.156 -13.563 8.338 1.00 0.00 C ATOM 334 CH2 TRP A 680 -5.377 -12.989 8.716 1.00 0.00 C ATOM 0 H TRP A 680 -1.477 -9.315 7.831 1.00 0.00 H new ATOM 0 HA TRP A 680 1.093 -10.628 7.913 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -0.067 -11.776 9.924 1.00 0.00 H new ATOM 0 HB3 TRP A 680 0.091 -10.032 9.981 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -2.000 -8.825 10.653 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -4.545 -9.228 10.570 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -2.013 -13.345 8.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -6.330 -11.296 9.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -4.144 -14.525 7.848 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -6.303 -13.507 8.516 1.00 0.00 H new ATOM 345 N TYR A 681 -1.235 -12.296 6.490 1.00 0.00 N ATOM 346 CA TYR A 681 -1.538 -13.592 5.810 1.00 0.00 C ATOM 347 C TYR A 681 -0.527 -13.890 4.693 1.00 0.00 C ATOM 348 O TYR A 681 -0.581 -14.927 4.060 1.00 0.00 O ATOM 349 CB TYR A 681 -2.956 -13.424 5.245 1.00 0.00 C ATOM 350 CG TYR A 681 -3.005 -12.451 4.072 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.995 -11.498 3.869 1.00 0.00 C ATOM 352 CD2 TYR A 681 -4.089 -12.505 3.186 1.00 0.00 C ATOM 353 CE1 TYR A 681 -2.069 -10.612 2.790 1.00 0.00 C ATOM 354 CE2 TYR A 681 -4.161 -11.615 2.107 1.00 0.00 C ATOM 355 CZ TYR A 681 -3.150 -10.669 1.909 1.00 0.00 C ATOM 356 OH TYR A 681 -3.219 -9.796 0.843 1.00 0.00 O ATOM 0 H TYR A 681 -1.865 -11.529 6.255 1.00 0.00 H new ATOM 0 HA TYR A 681 -1.471 -14.434 6.499 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -3.333 -14.395 4.924 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -3.619 -13.070 6.035 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -1.157 -11.449 4.549 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.871 -13.235 3.335 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -1.288 -9.882 2.638 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -4.999 -11.659 1.427 1.00 0.00 H new ATOM 0 HH TYR A 681 -3.659 -8.968 1.127 1.00 0.00 H new ATOM 366 N ILE A 682 0.387 -12.993 4.445 1.00 0.00 N ATOM 367 CA ILE A 682 1.394 -13.225 3.369 1.00 0.00 C ATOM 368 C ILE A 682 2.508 -14.151 3.879 1.00 0.00 C ATOM 369 O ILE A 682 3.037 -14.962 3.145 1.00 0.00 O ATOM 370 CB ILE A 682 1.930 -11.824 3.019 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.839 -11.612 1.507 1.00 0.00 C ATOM 372 CG2 ILE A 682 3.390 -11.672 3.462 1.00 0.00 C ATOM 373 CD1 ILE A 682 0.388 -11.316 1.121 1.00 0.00 C ATOM 0 H ILE A 682 0.481 -12.107 4.942 1.00 0.00 H new ATOM 0 HA ILE A 682 0.971 -13.715 2.492 1.00 0.00 H new ATOM 0 HB ILE A 682 1.328 -11.081 3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 682 2.483 -10.786 1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 682 2.193 -12.500 0.982 1.00 0.00 H new ATOM 0 HG21 ILE A 682 3.746 -10.675 3.204 1.00 0.00 H new ATOM 0 HG22 ILE A 682 3.460 -11.815 4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 682 4.003 -12.418 2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 682 0.322 -11.165 0.044 1.00 0.00 H new ATOM 0 HD12 ILE A 682 -0.244 -12.156 1.409 1.00 0.00 H new ATOM 0 HD13 ILE A 682 0.051 -10.416 1.635 1.00 0.00 H new ATOM 385 N LYS A 683 2.865 -14.030 5.129 1.00 0.00 N ATOM 386 CA LYS A 683 3.942 -14.900 5.687 1.00 0.00 C ATOM 387 C LYS A 683 3.398 -16.301 5.974 1.00 0.00 C ATOM 388 O LYS A 683 4.071 -17.046 6.667 1.00 0.00 O ATOM 389 CB LYS A 683 4.372 -14.214 6.986 1.00 0.00 C ATOM 390 CG LYS A 683 5.133 -12.925 6.657 1.00 0.00 C ATOM 391 CD LYS A 683 4.677 -11.808 7.598 1.00 0.00 C ATOM 392 CE LYS A 683 5.867 -10.905 7.933 1.00 0.00 C ATOM 393 NZ LYS A 683 5.641 -10.480 9.343 1.00 0.00 N ATOM 394 OXT LYS A 683 2.318 -16.605 5.495 1.00 0.00 O ATOM 0 H LYS A 683 2.458 -13.367 5.788 1.00 0.00 H new ATOM 0 HA LYS A 683 4.775 -15.021 4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 683 3.498 -13.987 7.596 1.00 0.00 H new ATOM 0 HB3 LYS A 683 5.004 -14.883 7.571 1.00 0.00 H new ATOM 0 HG2 LYS A 683 6.206 -13.087 6.761 1.00 0.00 H new ATOM 0 HG3 LYS A 683 4.953 -12.638 5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 683 3.884 -11.224 7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 683 4.262 -12.234 8.511 1.00 0.00 H new ATOM 0 HE2 LYS A 683 6.811 -11.440 7.828 1.00 0.00 H new ATOM 0 HE3 LYS A 683 5.912 -10.046 7.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 6.417 -9.857 9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 4.739 -9.967 9.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 5.610 -11.318 9.958 1.00 0.00 H new TER 408 LYS A 683