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= -0.0507 X(o=-0.051,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.0975 K(o=-0.097,f=-1.5!) USER MOD Single : A 676 THR OG1 : rot -81:sc= 0.5 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot -141:sc= 0.669 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 8.518 11.170 8.047 1.00 0.00 N ATOM 2 CA GLU A 662 8.224 10.628 6.688 1.00 0.00 C ATOM 3 C GLU A 662 6.956 11.276 6.123 1.00 0.00 C ATOM 4 O GLU A 662 6.099 10.609 5.577 1.00 0.00 O ATOM 5 CB GLU A 662 8.017 9.124 6.892 1.00 0.00 C ATOM 6 CG GLU A 662 6.885 8.888 7.896 1.00 0.00 C ATOM 7 CD GLU A 662 6.426 7.430 7.814 1.00 0.00 C ATOM 8 OE1 GLU A 662 7.194 6.565 8.205 1.00 0.00 O ATOM 9 OE2 GLU A 662 5.316 7.204 7.363 1.00 0.00 O ATOM 0 HA GLU A 662 9.027 10.833 5.980 1.00 0.00 H new ATOM 0 HB2 GLU A 662 7.777 8.648 5.941 1.00 0.00 H new ATOM 0 HB3 GLU A 662 8.938 8.667 7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 662 7.226 9.117 8.906 1.00 0.00 H new ATOM 0 HG3 GLU A 662 6.050 9.556 7.683 1.00 0.00 H new ATOM 18 N LEU A 663 6.836 12.574 6.250 1.00 0.00 N ATOM 19 CA LEU A 663 5.629 13.289 5.727 1.00 0.00 C ATOM 20 C LEU A 663 4.347 12.709 6.332 1.00 0.00 C ATOM 21 O LEU A 663 3.975 11.584 6.066 1.00 0.00 O ATOM 22 CB LEU A 663 5.652 13.077 4.210 1.00 0.00 C ATOM 23 CG LEU A 663 6.899 13.742 3.618 1.00 0.00 C ATOM 24 CD1 LEU A 663 7.912 12.666 3.217 1.00 0.00 C ATOM 25 CD2 LEU A 663 6.507 14.559 2.385 1.00 0.00 C ATOM 0 H LEU A 663 7.528 13.175 6.697 1.00 0.00 H new ATOM 0 HA LEU A 663 5.646 14.347 5.989 1.00 0.00 H new ATOM 0 HB2 LEU A 663 5.652 12.011 3.981 1.00 0.00 H new ATOM 0 HB3 LEU A 663 4.754 13.499 3.760 1.00 0.00 H new ATOM 0 HG LEU A 663 7.346 14.401 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 663 8.799 13.140 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 663 8.193 12.086 4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 663 7.466 12.005 2.473 1.00 0.00 H new ATOM 0 HD21 LEU A 663 7.395 15.032 1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 663 6.059 13.901 1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 663 5.788 15.327 2.671 1.00 0.00 H new ATOM 37 N ASP A 664 3.665 13.476 7.141 1.00 0.00 N ATOM 38 CA ASP A 664 2.402 12.974 7.759 1.00 0.00 C ATOM 39 C ASP A 664 1.215 13.190 6.811 1.00 0.00 C ATOM 40 O ASP A 664 0.073 13.002 7.183 1.00 0.00 O ATOM 41 CB ASP A 664 2.229 13.807 9.030 1.00 0.00 C ATOM 42 CG ASP A 664 1.239 13.113 9.966 1.00 0.00 C ATOM 43 OD1 ASP A 664 1.305 11.899 10.072 1.00 0.00 O ATOM 44 OD2 ASP A 664 0.430 13.807 10.561 1.00 0.00 O ATOM 0 H ASP A 664 3.927 14.427 7.400 1.00 0.00 H new ATOM 0 HA ASP A 664 2.445 11.905 7.969 1.00 0.00 H new ATOM 0 HB2 ASP A 664 3.190 13.932 9.529 1.00 0.00 H new ATOM 0 HB3 ASP A 664 1.869 14.804 8.777 1.00 0.00 H new ATOM 49 N LYS A 665 1.474 13.576 5.588 1.00 0.00 N ATOM 50 CA LYS A 665 0.360 13.796 4.619 1.00 0.00 C ATOM 51 C LYS A 665 -0.163 12.452 4.108 1.00 0.00 C ATOM 52 O LYS A 665 -1.343 12.167 4.173 1.00 0.00 O ATOM 53 CB LYS A 665 0.984 14.598 3.475 1.00 0.00 C ATOM 54 CG LYS A 665 -0.047 15.578 2.913 1.00 0.00 C ATOM 55 CD LYS A 665 0.663 16.620 2.045 1.00 0.00 C ATOM 56 CE LYS A 665 -0.281 17.796 1.782 1.00 0.00 C ATOM 57 NZ LYS A 665 0.086 18.820 2.801 1.00 0.00 N ATOM 0 H LYS A 665 2.409 13.748 5.219 1.00 0.00 H new ATOM 0 HA LYS A 665 -0.485 14.318 5.069 1.00 0.00 H new ATOM 0 HB2 LYS A 665 1.859 15.141 3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 665 1.326 13.924 2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 665 -0.790 15.042 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 665 -0.580 16.069 3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 665 1.566 16.970 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 665 0.974 16.172 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 665 -0.157 18.183 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 665 -1.324 17.495 1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 -0.519 19.658 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 -0.049 18.425 3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 1.082 19.092 2.677 1.00 0.00 H new ATOM 71 N TRP A 666 0.711 11.625 3.599 1.00 0.00 N ATOM 72 CA TRP A 666 0.275 10.296 3.079 1.00 0.00 C ATOM 73 C TRP A 666 -0.033 9.348 4.241 1.00 0.00 C ATOM 74 O TRP A 666 -0.880 8.482 4.138 1.00 0.00 O ATOM 75 CB TRP A 666 1.462 9.779 2.266 1.00 0.00 C ATOM 76 CG TRP A 666 1.723 10.705 1.122 1.00 0.00 C ATOM 77 CD1 TRP A 666 2.726 11.613 1.071 1.00 0.00 C ATOM 78 CD2 TRP A 666 0.989 10.833 -0.129 1.00 0.00 C ATOM 79 NE1 TRP A 666 2.656 12.287 -0.135 1.00 0.00 N ATOM 80 CE2 TRP A 666 1.601 11.843 -0.909 1.00 0.00 C ATOM 81 CE3 TRP A 666 -0.137 10.177 -0.659 1.00 0.00 C ATOM 82 CZ2 TRP A 666 1.115 12.190 -2.169 1.00 0.00 C ATOM 83 CZ3 TRP A 666 -0.629 10.524 -1.929 1.00 0.00 C ATOM 84 CH2 TRP A 666 -0.004 11.527 -2.682 1.00 0.00 C ATOM 0 H TRP A 666 1.710 11.813 3.521 1.00 0.00 H new ATOM 0 HA TRP A 666 -0.631 10.366 2.477 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.346 9.707 2.899 1.00 0.00 H new ATOM 0 HB3 TRP A 666 1.253 8.775 1.895 1.00 0.00 H new ATOM 0 HD1 TRP A 666 3.460 11.783 1.845 1.00 0.00 H new ATOM 0 HE1 TRP A 666 3.304 13.022 -0.418 1.00 0.00 H new ATOM 0 HE3 TRP A 666 -0.626 9.402 -0.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 1.599 12.965 -2.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 -1.494 10.014 -2.327 1.00 0.00 H new ATOM 0 HH2 TRP A 666 -0.386 11.788 -3.658 1.00 0.00 H new ATOM 95 N ALA A 667 0.650 9.504 5.345 1.00 0.00 N ATOM 96 CA ALA A 667 0.399 8.612 6.518 1.00 0.00 C ATOM 97 C ALA A 667 -1.095 8.590 6.863 1.00 0.00 C ATOM 98 O ALA A 667 -1.598 7.634 7.421 1.00 0.00 O ATOM 99 CB ALA A 667 1.203 9.227 7.664 1.00 0.00 C ATOM 0 H ALA A 667 1.372 10.211 5.486 1.00 0.00 H new ATOM 0 HA ALA A 667 0.693 7.581 6.319 1.00 0.00 H new ATOM 0 HB1 ALA A 667 1.070 8.627 8.564 1.00 0.00 H new ATOM 0 HB2 ALA A 667 2.259 9.250 7.396 1.00 0.00 H new ATOM 0 HB3 ALA A 667 0.853 10.243 7.850 1.00 0.00 H new ATOM 105 N SER A 668 -1.807 9.635 6.531 1.00 0.00 N ATOM 106 CA SER A 668 -3.269 9.672 6.835 1.00 0.00 C ATOM 107 C SER A 668 -4.002 8.616 6.004 1.00 0.00 C ATOM 108 O SER A 668 -5.016 8.085 6.412 1.00 0.00 O ATOM 109 CB SER A 668 -3.725 11.077 6.441 1.00 0.00 C ATOM 110 OG SER A 668 -4.823 11.460 7.258 1.00 0.00 O ATOM 0 H SER A 668 -1.440 10.464 6.063 1.00 0.00 H new ATOM 0 HA SER A 668 -3.479 9.459 7.883 1.00 0.00 H new ATOM 0 HB2 SER A 668 -2.904 11.785 6.559 1.00 0.00 H new ATOM 0 HB3 SER A 668 -4.014 11.097 5.390 1.00 0.00 H new ATOM 0 HG SER A 668 -5.117 12.361 7.009 1.00 0.00 H new ATOM 116 N LEU A 669 -3.493 8.309 4.842 1.00 0.00 N ATOM 117 CA LEU A 669 -4.154 7.285 3.979 1.00 0.00 C ATOM 118 C LEU A 669 -3.787 5.879 4.456 1.00 0.00 C ATOM 119 O LEU A 669 -4.640 5.078 4.793 1.00 0.00 O ATOM 120 CB LEU A 669 -3.602 7.536 2.573 1.00 0.00 C ATOM 121 CG LEU A 669 -4.162 6.492 1.603 1.00 0.00 C ATOM 122 CD1 LEU A 669 -5.684 6.608 1.549 1.00 0.00 C ATOM 123 CD2 LEU A 669 -3.588 6.734 0.208 1.00 0.00 C ATOM 0 H LEU A 669 -2.647 8.723 4.451 1.00 0.00 H new ATOM 0 HA LEU A 669 -5.241 7.358 4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -3.872 8.538 2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -2.513 7.487 2.586 1.00 0.00 H new ATOM 0 HG LEU A 669 -3.885 5.495 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -6.081 5.864 0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -6.097 6.437 2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -5.961 7.605 1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -3.986 5.991 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -3.866 7.732 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -2.502 6.652 0.242 1.00 0.00 H new ATOM 135 N TRP A 670 -2.520 5.569 4.490 1.00 0.00 N ATOM 136 CA TRP A 670 -2.098 4.207 4.941 1.00 0.00 C ATOM 137 C TRP A 670 -2.872 3.816 6.205 1.00 0.00 C ATOM 138 O TRP A 670 -3.144 2.653 6.440 1.00 0.00 O ATOM 139 CB TRP A 670 -0.598 4.319 5.222 1.00 0.00 C ATOM 140 CG TRP A 670 0.104 4.833 4.004 1.00 0.00 C ATOM 141 CD1 TRP A 670 0.987 5.857 3.993 1.00 0.00 C ATOM 142 CD2 TRP A 670 -0.010 4.376 2.624 1.00 0.00 C ATOM 143 NE1 TRP A 670 1.427 6.055 2.697 1.00 0.00 N ATOM 144 CE2 TRP A 670 0.841 5.168 1.817 1.00 0.00 C ATOM 145 CE3 TRP A 670 -0.759 3.362 2.000 1.00 0.00 C ATOM 146 CZ2 TRP A 670 0.946 4.961 0.441 1.00 0.00 C ATOM 147 CZ3 TRP A 670 -0.657 3.153 0.616 1.00 0.00 C ATOM 148 CH2 TRP A 670 0.194 3.951 -0.163 1.00 0.00 C ATOM 0 H TRP A 670 -1.759 6.195 4.227 1.00 0.00 H new ATOM 0 HA TRP A 670 -2.302 3.438 4.196 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.425 4.989 6.064 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.196 3.345 5.502 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.298 6.427 4.856 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.102 6.769 2.425 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -1.417 2.740 2.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 1.604 5.578 -0.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 -1.238 2.372 0.147 1.00 0.00 H new ATOM 0 HH2 TRP A 670 0.267 3.785 -1.228 1.00 0.00 H new ATOM 159 N ASN A 671 -3.269 4.782 6.995 1.00 0.00 N ATOM 160 CA ASN A 671 -4.071 4.463 8.209 1.00 0.00 C ATOM 161 C ASN A 671 -5.396 3.851 7.753 1.00 0.00 C ATOM 162 O ASN A 671 -5.880 2.887 8.314 1.00 0.00 O ATOM 163 CB ASN A 671 -4.301 5.802 8.911 1.00 0.00 C ATOM 164 CG ASN A 671 -3.324 5.944 10.080 1.00 0.00 C ATOM 165 OD1 ASN A 671 -3.708 6.340 11.162 1.00 0.00 O ATOM 166 ND2 ASN A 671 -2.069 5.633 9.907 1.00 0.00 N ATOM 0 H ASN A 671 -3.072 5.772 6.850 1.00 0.00 H new ATOM 0 HA ASN A 671 -3.581 3.757 8.879 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.162 6.622 8.206 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -5.328 5.863 9.273 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -1.410 5.722 10.680 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -1.747 5.300 8.998 1.00 0.00 H new ATOM 173 N TRP A 672 -5.962 4.394 6.704 1.00 0.00 N ATOM 174 CA TRP A 672 -7.232 3.839 6.159 1.00 0.00 C ATOM 175 C TRP A 672 -6.950 2.449 5.587 1.00 0.00 C ATOM 176 O TRP A 672 -7.810 1.591 5.548 1.00 0.00 O ATOM 177 CB TRP A 672 -7.670 4.833 5.057 1.00 0.00 C ATOM 178 CG TRP A 672 -7.433 4.268 3.677 1.00 0.00 C ATOM 179 CD1 TRP A 672 -6.226 3.931 3.163 1.00 0.00 C ATOM 180 CD2 TRP A 672 -8.406 3.986 2.628 1.00 0.00 C ATOM 181 NE1 TRP A 672 -6.393 3.448 1.886 1.00 0.00 N ATOM 182 CE2 TRP A 672 -7.719 3.465 1.504 1.00 0.00 C ATOM 183 CE3 TRP A 672 -9.801 4.125 2.545 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -8.394 3.097 0.340 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -10.485 3.756 1.374 1.00 0.00 C ATOM 186 CH2 TRP A 672 -9.782 3.242 0.274 1.00 0.00 C ATOM 0 H TRP A 672 -5.594 5.202 6.201 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.016 3.729 6.908 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -8.727 5.069 5.178 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -7.120 5.767 5.168 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.280 4.027 3.676 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -5.631 3.118 1.294 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -10.352 4.518 3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -7.848 2.703 -0.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -11.558 3.869 1.321 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -10.313 2.959 -0.623 1.00 0.00 H new ATOM 197 N PHE A 673 -5.742 2.232 5.137 1.00 0.00 N ATOM 198 CA PHE A 673 -5.390 0.903 4.556 1.00 0.00 C ATOM 199 C PHE A 673 -5.252 -0.139 5.668 1.00 0.00 C ATOM 200 O PHE A 673 -4.196 -0.702 5.882 1.00 0.00 O ATOM 201 CB PHE A 673 -4.053 1.113 3.838 1.00 0.00 C ATOM 202 CG PHE A 673 -4.179 0.693 2.390 1.00 0.00 C ATOM 203 CD1 PHE A 673 -4.705 -0.563 2.069 1.00 0.00 C ATOM 204 CD2 PHE A 673 -3.770 1.560 1.371 1.00 0.00 C ATOM 205 CE1 PHE A 673 -4.824 -0.953 0.730 1.00 0.00 C ATOM 206 CE2 PHE A 673 -3.888 1.172 0.031 1.00 0.00 C ATOM 207 CZ PHE A 673 -4.415 -0.085 -0.289 1.00 0.00 C ATOM 0 H PHE A 673 -4.985 2.916 5.147 1.00 0.00 H new ATOM 0 HA PHE A 673 -6.157 0.537 3.873 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -3.758 2.161 3.898 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -3.271 0.533 4.328 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -5.020 -1.233 2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -3.363 2.529 1.618 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -5.231 -1.923 0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -3.573 1.842 -0.755 1.00 0.00 H new ATOM 0 HZ PHE A 673 -4.506 -0.385 -1.323 1.00 0.00 H new ATOM 217 N ASN A 674 -6.320 -0.409 6.371 1.00 0.00 N ATOM 218 CA ASN A 674 -6.259 -1.427 7.462 1.00 0.00 C ATOM 219 C ASN A 674 -5.967 -2.810 6.867 1.00 0.00 C ATOM 220 O ASN A 674 -5.632 -3.742 7.571 1.00 0.00 O ATOM 221 CB ASN A 674 -7.643 -1.400 8.111 1.00 0.00 C ATOM 222 CG ASN A 674 -7.577 -2.072 9.484 1.00 0.00 C ATOM 223 OD1 ASN A 674 -6.571 -1.999 10.161 1.00 0.00 O ATOM 224 ND2 ASN A 674 -8.614 -2.730 9.925 1.00 0.00 N ATOM 0 H ASN A 674 -7.231 0.030 6.238 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.471 -1.216 8.185 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -7.988 -0.371 8.214 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -8.364 -1.916 7.476 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -8.580 -3.183 10.838 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -9.459 -2.791 9.357 1.00 0.00 H new ATOM 231 N ILE A 675 -6.085 -2.940 5.573 1.00 0.00 N ATOM 232 CA ILE A 675 -5.811 -4.243 4.910 1.00 0.00 C ATOM 233 C ILE A 675 -4.370 -4.686 5.198 1.00 0.00 C ATOM 234 O ILE A 675 -4.108 -5.835 5.524 1.00 0.00 O ATOM 235 CB ILE A 675 -6.020 -3.937 3.421 1.00 0.00 C ATOM 236 CG1 ILE A 675 -7.474 -4.218 3.041 1.00 0.00 C ATOM 237 CG2 ILE A 675 -5.096 -4.795 2.561 1.00 0.00 C ATOM 238 CD1 ILE A 675 -8.401 -3.286 3.824 1.00 0.00 C ATOM 0 H ILE A 675 -6.363 -2.189 4.942 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.449 -5.055 5.258 1.00 0.00 H new ATOM 0 HB ILE A 675 -5.787 -2.887 3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -7.615 -4.071 1.970 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -7.722 -5.258 3.256 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -5.259 -4.563 1.509 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -4.058 -4.586 2.822 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -5.309 -5.849 2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -9.436 -3.489 3.551 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -8.268 -3.454 4.893 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -8.160 -2.250 3.587 1.00 0.00 H new ATOM 250 N THR A 676 -3.421 -3.792 5.094 1.00 0.00 N ATOM 251 CA THR A 676 -2.006 -4.196 5.354 1.00 0.00 C ATOM 252 C THR A 676 -1.939 -5.032 6.633 1.00 0.00 C ATOM 253 O THR A 676 -1.077 -5.868 6.794 1.00 0.00 O ATOM 254 CB THR A 676 -1.217 -2.893 5.500 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.698 -2.176 6.629 1.00 0.00 O ATOM 256 CG2 THR A 676 -1.389 -2.038 4.241 1.00 0.00 C ATOM 0 H THR A 676 -3.560 -2.813 4.844 1.00 0.00 H new ATOM 0 HA THR A 676 -1.595 -4.806 4.550 1.00 0.00 H new ATOM 0 HB THR A 676 -0.160 -3.124 5.635 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.515 -1.692 6.386 1.00 0.00 H new ATOM 0 HG21 THR A 676 -0.825 -1.112 4.350 1.00 0.00 H new ATOM 0 HG22 THR A 676 -1.020 -2.587 3.375 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.445 -1.806 4.100 1.00 0.00 H new ATOM 264 N ASN A 677 -2.886 -4.861 7.509 1.00 0.00 N ATOM 265 CA ASN A 677 -2.920 -5.707 8.726 1.00 0.00 C ATOM 266 C ASN A 677 -3.261 -7.120 8.268 1.00 0.00 C ATOM 267 O ASN A 677 -2.689 -8.094 8.706 1.00 0.00 O ATOM 268 CB ASN A 677 -4.049 -5.129 9.566 1.00 0.00 C ATOM 269 CG ASN A 677 -3.667 -5.167 11.047 1.00 0.00 C ATOM 270 OD1 ASN A 677 -3.724 -6.207 11.674 1.00 0.00 O ATOM 271 ND2 ASN A 677 -3.278 -4.070 11.637 1.00 0.00 N ATOM 0 H ASN A 677 -3.635 -4.173 7.434 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.987 -5.730 9.289 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -4.253 -4.103 9.260 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.964 -5.698 9.403 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -3.022 -4.085 12.624 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -3.230 -3.197 11.111 1.00 0.00 H new ATOM 278 N TRP A 678 -4.162 -7.209 7.326 1.00 0.00 N ATOM 279 CA TRP A 678 -4.547 -8.527 6.754 1.00 0.00 C ATOM 280 C TRP A 678 -3.299 -9.217 6.248 1.00 0.00 C ATOM 281 O TRP A 678 -3.240 -10.422 6.109 1.00 0.00 O ATOM 282 CB TRP A 678 -5.474 -8.171 5.582 1.00 0.00 C ATOM 283 CG TRP A 678 -4.714 -8.035 4.277 1.00 0.00 C ATOM 284 CD1 TRP A 678 -3.610 -7.279 4.052 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.016 -8.659 3.016 1.00 0.00 C ATOM 286 NE1 TRP A 678 -3.238 -7.400 2.736 1.00 0.00 N ATOM 287 CE2 TRP A 678 -4.078 -8.247 2.049 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.016 -9.533 2.640 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -4.144 -8.702 0.731 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -6.100 -10.003 1.323 1.00 0.00 C ATOM 291 CH2 TRP A 678 -5.164 -9.586 0.364 1.00 0.00 C ATOM 0 H TRP A 678 -4.653 -6.410 6.924 1.00 0.00 H new ATOM 0 HA TRP A 678 -5.029 -9.192 7.470 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.238 -8.941 5.478 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -5.991 -7.236 5.800 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.104 -6.677 4.792 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -2.439 -6.922 2.319 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -6.742 -9.858 3.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -3.416 -8.375 0.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -6.887 -10.688 1.045 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -5.231 -9.946 -0.652 1.00 0.00 H new ATOM 302 N LEU A 679 -2.301 -8.437 5.959 1.00 0.00 N ATOM 303 CA LEU A 679 -1.037 -9.014 5.442 1.00 0.00 C ATOM 304 C LEU A 679 -0.521 -10.162 6.333 1.00 0.00 C ATOM 305 O LEU A 679 0.340 -10.917 5.918 1.00 0.00 O ATOM 306 CB LEU A 679 -0.045 -7.853 5.439 1.00 0.00 C ATOM 307 CG LEU A 679 1.192 -8.236 4.634 1.00 0.00 C ATOM 308 CD1 LEU A 679 0.911 -8.030 3.145 1.00 0.00 C ATOM 309 CD2 LEU A 679 2.364 -7.351 5.061 1.00 0.00 C ATOM 0 H LEU A 679 -2.307 -7.422 6.059 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.178 -9.448 4.452 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.510 -6.966 5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.238 -7.601 6.461 1.00 0.00 H new ATOM 0 HG LEU A 679 1.440 -9.282 4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 679 1.794 -8.303 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 679 0.072 -8.656 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 679 0.667 -6.984 2.962 1.00 0.00 H new ATOM 0 HD21 LEU A 679 3.251 -7.621 4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 679 2.117 -6.306 4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.560 -7.495 6.123 1.00 0.00 H new ATOM 321 N TRP A 680 -1.022 -10.324 7.544 1.00 0.00 N ATOM 322 CA TRP A 680 -0.500 -11.452 8.380 1.00 0.00 C ATOM 323 C TRP A 680 -0.823 -12.793 7.715 1.00 0.00 C ATOM 324 O TRP A 680 -0.279 -13.818 8.076 1.00 0.00 O ATOM 325 CB TRP A 680 -1.145 -11.356 9.775 1.00 0.00 C ATOM 326 CG TRP A 680 -2.598 -11.002 9.711 1.00 0.00 C ATOM 327 CD1 TRP A 680 -3.125 -9.869 10.219 1.00 0.00 C ATOM 328 CD2 TRP A 680 -3.718 -11.760 9.163 1.00 0.00 C ATOM 329 NE1 TRP A 680 -4.484 -9.862 9.988 1.00 0.00 N ATOM 330 CE2 TRP A 680 -4.901 -11.008 9.347 1.00 0.00 C ATOM 331 CE3 TRP A 680 -3.821 -13.005 8.524 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -6.142 -11.476 8.912 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -5.068 -13.482 8.086 1.00 0.00 C ATOM 334 CH2 TRP A 680 -6.226 -12.718 8.279 1.00 0.00 C ATOM 0 H TRP A 680 -1.743 -9.744 7.973 1.00 0.00 H new ATOM 0 HA TRP A 680 0.584 -11.385 8.476 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -1.029 -12.309 10.292 1.00 0.00 H new ATOM 0 HB3 TRP A 680 -0.617 -10.607 10.365 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -2.571 -9.092 10.725 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -5.106 -9.100 10.259 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -2.934 -13.602 8.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -7.031 -10.882 9.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -5.134 -14.443 7.598 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -7.182 -13.089 7.939 1.00 0.00 H new ATOM 345 N TYR A 681 -1.704 -12.795 6.749 1.00 0.00 N ATOM 346 CA TYR A 681 -2.061 -14.072 6.064 1.00 0.00 C ATOM 347 C TYR A 681 -0.899 -14.584 5.201 1.00 0.00 C ATOM 348 O TYR A 681 -0.931 -15.697 4.712 1.00 0.00 O ATOM 349 CB TYR A 681 -3.300 -13.749 5.213 1.00 0.00 C ATOM 350 CG TYR A 681 -2.967 -12.872 4.015 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.870 -12.000 4.035 1.00 0.00 C ATOM 352 CD2 TYR A 681 -3.785 -12.925 2.880 1.00 0.00 C ATOM 353 CE1 TYR A 681 -1.592 -11.192 2.930 1.00 0.00 C ATOM 354 CE2 TYR A 681 -3.505 -12.115 1.773 1.00 0.00 C ATOM 355 CZ TYR A 681 -2.409 -11.249 1.798 1.00 0.00 C ATOM 356 OH TYR A 681 -2.130 -10.455 0.705 1.00 0.00 O ATOM 0 H TYR A 681 -2.191 -11.968 6.405 1.00 0.00 H new ATOM 0 HA TYR A 681 -2.268 -14.869 6.778 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -3.751 -14.678 4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -4.042 -13.246 5.833 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -1.237 -11.953 4.909 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.634 -13.592 2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -0.745 -10.523 2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -4.137 -12.160 0.898 1.00 0.00 H new ATOM 0 HH TYR A 681 -2.967 -10.117 0.324 1.00 0.00 H new ATOM 366 N ILE A 682 0.131 -13.799 5.022 1.00 0.00 N ATOM 367 CA ILE A 682 1.289 -14.271 4.204 1.00 0.00 C ATOM 368 C ILE A 682 2.194 -15.165 5.059 1.00 0.00 C ATOM 369 O ILE A 682 2.409 -16.322 4.752 1.00 0.00 O ATOM 370 CB ILE A 682 2.022 -12.995 3.769 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.373 -12.451 2.496 1.00 0.00 C ATOM 372 CG2 ILE A 682 3.496 -13.298 3.484 1.00 0.00 C ATOM 373 CD1 ILE A 682 1.577 -10.939 2.432 1.00 0.00 C ATOM 0 H ILE A 682 0.221 -12.857 5.404 1.00 0.00 H new ATOM 0 HA ILE A 682 0.981 -14.863 3.342 1.00 0.00 H new ATOM 0 HB ILE A 682 1.956 -12.260 4.571 1.00 0.00 H new ATOM 0 HG12 ILE A 682 1.812 -12.926 1.619 1.00 0.00 H new ATOM 0 HG13 ILE A 682 0.309 -12.687 2.487 1.00 0.00 H new ATOM 0 HG21 ILE A 682 4.003 -12.383 3.177 1.00 0.00 H new ATOM 0 HG22 ILE A 682 3.968 -13.689 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 682 3.568 -14.038 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 682 1.115 -10.548 1.525 1.00 0.00 H new ATOM 0 HD12 ILE A 682 1.118 -10.473 3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 682 2.644 -10.716 2.421 1.00 0.00 H new ATOM 385 N LYS A 683 2.724 -14.635 6.130 1.00 0.00 N ATOM 386 CA LYS A 683 3.615 -15.451 7.007 1.00 0.00 C ATOM 387 C LYS A 683 2.778 -16.358 7.913 1.00 0.00 C ATOM 388 O LYS A 683 1.567 -16.360 7.760 1.00 0.00 O ATOM 389 CB LYS A 683 4.397 -14.431 7.840 1.00 0.00 C ATOM 390 CG LYS A 683 5.868 -14.437 7.414 1.00 0.00 C ATOM 391 CD LYS A 683 6.565 -13.192 7.964 1.00 0.00 C ATOM 392 CE LYS A 683 8.041 -13.503 8.218 1.00 0.00 C ATOM 393 NZ LYS A 683 8.771 -12.274 7.799 1.00 0.00 N ATOM 394 OXT LYS A 683 3.362 -17.032 8.744 1.00 0.00 O ATOM 0 H LYS A 683 2.579 -13.673 6.435 1.00 0.00 H new ATOM 0 HA LYS A 683 4.277 -16.100 6.434 1.00 0.00 H new ATOM 0 HB2 LYS A 683 3.973 -13.436 7.706 1.00 0.00 H new ATOM 0 HB3 LYS A 683 4.314 -14.672 8.900 1.00 0.00 H new ATOM 0 HG2 LYS A 683 6.361 -15.336 7.784 1.00 0.00 H new ATOM 0 HG3 LYS A 683 5.942 -14.458 6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 683 6.473 -12.368 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 683 6.085 -12.873 8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 683 8.221 -13.730 9.269 1.00 0.00 H new ATOM 0 HE3 LYS A 683 8.366 -14.370 7.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 9.792 -12.410 7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 8.586 -12.086 6.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 8.446 -11.466 8.367 1.00 0.00 H new TER 408 LYS A 683