USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 658 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 665 SER OG : rot -60:sc= -0.941 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 671 ASN : amide:sc= -5.29! C(o=-5.3!,f=-8.4!) USER MOD Single : A 674 ASN : amide:sc=-0.00167 X(o=-0.0017,f=-0.11) USER MOD Single : A 676 THR OG1 : rot 103:sc= 0.105 USER MOD Single : A 677 ASN : amide:sc= -0.234 X(o=-0.23,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 17.404 -9.493 2.266 1.00 0.00 N ATOM 2 CA GLU A 657 16.699 -8.613 3.244 1.00 0.00 C ATOM 3 C GLU A 657 17.328 -7.216 3.247 1.00 0.00 C ATOM 4 O GLU A 657 17.803 -6.742 4.261 1.00 0.00 O ATOM 5 CB GLU A 657 16.885 -9.294 4.602 1.00 0.00 C ATOM 6 CG GLU A 657 18.378 -9.471 4.895 1.00 0.00 C ATOM 7 CD GLU A 657 18.636 -9.259 6.387 1.00 0.00 C ATOM 8 OE1 GLU A 657 17.890 -9.808 7.181 1.00 0.00 O ATOM 9 OE2 GLU A 657 19.576 -8.551 6.712 1.00 0.00 O ATOM 0 HA GLU A 657 15.645 -8.484 2.998 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.420 -8.696 5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 657 16.387 -10.264 4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 657 18.702 -10.469 4.598 1.00 0.00 H new ATOM 0 HG3 GLU A 657 18.961 -8.759 4.310 1.00 0.00 H new ATOM 18 N LYS A 658 17.334 -6.556 2.120 1.00 0.00 N ATOM 19 CA LYS A 658 17.933 -5.190 2.055 1.00 0.00 C ATOM 20 C LYS A 658 17.560 -4.508 0.736 1.00 0.00 C ATOM 21 O LYS A 658 17.548 -5.126 -0.310 1.00 0.00 O ATOM 22 CB LYS A 658 19.446 -5.413 2.138 1.00 0.00 C ATOM 23 CG LYS A 658 19.899 -6.315 0.988 1.00 0.00 C ATOM 24 CD LYS A 658 21.414 -6.514 1.060 1.00 0.00 C ATOM 25 CE LYS A 658 21.768 -7.299 2.325 1.00 0.00 C ATOM 26 NZ LYS A 658 23.243 -7.490 2.259 1.00 0.00 N ATOM 0 H LYS A 658 16.950 -6.903 1.241 1.00 0.00 H new ATOM 0 HA LYS A 658 17.573 -4.545 2.856 1.00 0.00 H new ATOM 0 HB2 LYS A 658 19.967 -4.457 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 658 19.704 -5.869 3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 658 19.392 -7.278 1.046 1.00 0.00 H new ATOM 0 HG3 LYS A 658 19.625 -5.868 0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 658 21.763 -7.050 0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 658 21.918 -5.548 1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 658 21.481 -6.752 3.223 1.00 0.00 H new ATOM 0 HE3 LYS A 658 21.247 -8.256 2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 23.562 -8.021 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 23.486 -8.020 1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 23.713 -6.562 2.239 1.00 0.00 H new ATOM 40 N ASP A 659 17.257 -3.238 0.780 1.00 0.00 N ATOM 41 CA ASP A 659 16.887 -2.514 -0.472 1.00 0.00 C ATOM 42 C ASP A 659 18.150 -2.091 -1.227 1.00 0.00 C ATOM 43 O ASP A 659 19.211 -2.653 -1.042 1.00 0.00 O ATOM 44 CB ASP A 659 16.104 -1.287 -0.002 1.00 0.00 C ATOM 45 CG ASP A 659 14.941 -1.023 -0.962 1.00 0.00 C ATOM 46 OD1 ASP A 659 15.185 -0.457 -2.015 1.00 0.00 O ATOM 47 OD2 ASP A 659 13.828 -1.392 -0.628 1.00 0.00 O ATOM 0 H ASP A 659 17.250 -2.671 1.628 1.00 0.00 H new ATOM 0 HA ASP A 659 16.302 -3.133 -1.153 1.00 0.00 H new ATOM 0 HB2 ASP A 659 15.726 -1.449 1.008 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.760 -0.418 0.039 1.00 0.00 H new ATOM 52 N LEU A 660 18.043 -1.103 -2.076 1.00 0.00 N ATOM 53 CA LEU A 660 19.240 -0.646 -2.843 1.00 0.00 C ATOM 54 C LEU A 660 20.027 0.371 -2.025 1.00 0.00 C ATOM 55 O LEU A 660 21.229 0.277 -1.879 1.00 0.00 O ATOM 56 CB LEU A 660 18.687 0.004 -4.112 1.00 0.00 C ATOM 57 CG LEU A 660 17.812 -0.998 -4.869 1.00 0.00 C ATOM 58 CD1 LEU A 660 17.016 -0.266 -5.952 1.00 0.00 C ATOM 59 CD2 LEU A 660 18.701 -2.059 -5.522 1.00 0.00 C ATOM 0 H LEU A 660 17.181 -0.594 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 660 19.917 -1.469 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.104 0.888 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 660 19.507 0.338 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 660 17.124 -1.477 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 660 16.393 -0.980 -6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 660 16.383 0.491 -5.489 1.00 0.00 H new ATOM 0 HD13 LEU A 660 17.704 0.213 -6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 660 18.079 -2.773 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 660 19.389 -1.579 -6.218 1.00 0.00 H new ATOM 0 HD23 LEU A 660 19.269 -2.582 -4.752 1.00 0.00 H new ATOM 71 N LEU A 661 19.348 1.345 -1.501 1.00 0.00 N ATOM 72 CA LEU A 661 20.026 2.399 -0.692 1.00 0.00 C ATOM 73 C LEU A 661 20.234 1.937 0.754 1.00 0.00 C ATOM 74 O LEU A 661 20.451 2.738 1.642 1.00 0.00 O ATOM 75 CB LEU A 661 19.068 3.580 -0.738 1.00 0.00 C ATOM 76 CG LEU A 661 19.207 4.352 -2.060 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.043 5.610 -1.826 1.00 0.00 C ATOM 78 CD2 LEU A 661 19.879 3.505 -3.154 1.00 0.00 C ATOM 0 H LEU A 661 18.339 1.461 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 661 21.016 2.641 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.043 3.226 -0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.268 4.248 0.100 1.00 0.00 H new ATOM 0 HG LEU A 661 18.204 4.610 -2.399 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.143 6.160 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.551 6.241 -1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.031 5.328 -1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 661 19.957 4.090 -4.071 1.00 0.00 H new ATOM 0 HD22 LEU A 661 20.876 3.211 -2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.281 2.613 -3.342 1.00 0.00 H new ATOM 90 N ALA A 662 20.177 0.657 0.997 1.00 0.00 N ATOM 91 CA ALA A 662 20.380 0.147 2.378 1.00 0.00 C ATOM 92 C ALA A 662 21.776 0.530 2.857 1.00 0.00 C ATOM 93 O ALA A 662 22.766 -0.052 2.459 1.00 0.00 O ATOM 94 CB ALA A 662 20.242 -1.372 2.272 1.00 0.00 C ATOM 0 H ALA A 662 19.998 -0.060 0.294 1.00 0.00 H new ATOM 0 HA ALA A 662 19.665 0.561 3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.380 -1.819 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.250 -1.622 1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.997 -1.759 1.588 1.00 0.00 H new ATOM 100 N LEU A 663 21.854 1.513 3.702 1.00 0.00 N ATOM 101 CA LEU A 663 23.184 1.962 4.216 1.00 0.00 C ATOM 102 C LEU A 663 23.942 0.775 4.810 1.00 0.00 C ATOM 103 O LEU A 663 25.156 0.749 4.842 1.00 0.00 O ATOM 104 CB LEU A 663 22.866 2.998 5.296 1.00 0.00 C ATOM 105 CG LEU A 663 22.055 2.345 6.417 1.00 0.00 C ATOM 106 CD1 LEU A 663 22.998 1.888 7.532 1.00 0.00 C ATOM 107 CD2 LEU A 663 21.058 3.360 6.982 1.00 0.00 C ATOM 0 H LEU A 663 21.054 2.031 4.064 1.00 0.00 H new ATOM 0 HA LEU A 663 23.813 2.380 3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.790 3.414 5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.305 3.827 4.864 1.00 0.00 H new ATOM 0 HG LEU A 663 21.517 1.484 6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.419 1.423 8.330 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.711 1.166 7.133 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.537 2.749 7.929 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.480 2.896 7.781 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.599 4.220 7.378 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.385 3.688 6.190 1.00 0.00 H new ATOM 119 N ASP A 664 23.227 -0.217 5.257 1.00 0.00 N ATOM 120 CA ASP A 664 23.893 -1.421 5.826 1.00 0.00 C ATOM 121 C ASP A 664 24.612 -2.173 4.704 1.00 0.00 C ATOM 122 O ASP A 664 25.614 -2.825 4.917 1.00 0.00 O ATOM 123 CB ASP A 664 22.762 -2.270 6.410 1.00 0.00 C ATOM 124 CG ASP A 664 22.593 -1.944 7.895 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.161 -0.843 8.194 1.00 0.00 O ATOM 126 OD2 ASP A 664 22.900 -2.800 8.708 1.00 0.00 O ATOM 0 H ASP A 664 22.207 -0.247 5.253 1.00 0.00 H new ATOM 0 HA ASP A 664 24.635 -1.175 6.586 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.832 -2.074 5.876 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.985 -3.329 6.283 1.00 0.00 H new ATOM 131 N SER A 665 24.103 -2.075 3.503 1.00 0.00 N ATOM 132 CA SER A 665 24.747 -2.766 2.351 1.00 0.00 C ATOM 133 C SER A 665 25.719 -1.815 1.650 1.00 0.00 C ATOM 134 O SER A 665 26.682 -2.232 1.037 1.00 0.00 O ATOM 135 CB SER A 665 23.596 -3.141 1.418 1.00 0.00 C ATOM 136 OG SER A 665 22.537 -3.701 2.182 1.00 0.00 O ATOM 0 H SER A 665 23.264 -1.543 3.272 1.00 0.00 H new ATOM 0 HA SER A 665 25.320 -3.641 2.659 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.246 -2.260 0.881 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.937 -3.856 0.669 1.00 0.00 H new ATOM 0 HG SER A 665 22.857 -4.503 2.645 1.00 0.00 H new ATOM 142 N TRP A 666 25.476 -0.538 1.750 1.00 0.00 N ATOM 143 CA TRP A 666 26.375 0.467 1.113 1.00 0.00 C ATOM 144 C TRP A 666 27.677 0.588 1.905 1.00 0.00 C ATOM 145 O TRP A 666 28.727 0.847 1.351 1.00 0.00 O ATOM 146 CB TRP A 666 25.596 1.776 1.180 1.00 0.00 C ATOM 147 CG TRP A 666 24.820 1.953 -0.076 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.587 1.459 -0.332 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.229 2.670 -1.251 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.218 1.844 -1.613 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.207 2.595 -2.220 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.391 3.371 -1.552 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.342 3.208 -3.466 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.542 3.993 -2.803 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.516 3.912 -3.759 1.00 0.00 C ATOM 0 H TRP A 666 24.682 -0.142 2.253 1.00 0.00 H new ATOM 0 HA TRP A 666 26.645 0.195 0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.924 1.769 2.038 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.281 2.613 1.319 1.00 0.00 H new ATOM 0 HD1 TRP A 666 22.991 0.866 0.346 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.329 1.603 -2.051 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.182 3.438 -0.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.549 3.140 -4.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.449 4.534 -3.030 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.633 4.392 -4.719 1.00 0.00 H new ATOM 166 N LYS A 667 27.612 0.416 3.198 1.00 0.00 N ATOM 167 CA LYS A 667 28.849 0.532 4.030 1.00 0.00 C ATOM 168 C LYS A 667 29.970 -0.319 3.424 1.00 0.00 C ATOM 169 O LYS A 667 31.133 0.030 3.493 1.00 0.00 O ATOM 170 CB LYS A 667 28.457 0.013 5.413 1.00 0.00 C ATOM 171 CG LYS A 667 27.778 1.131 6.206 1.00 0.00 C ATOM 172 CD LYS A 667 28.828 1.888 7.022 1.00 0.00 C ATOM 173 CE LYS A 667 29.378 3.052 6.193 1.00 0.00 C ATOM 174 NZ LYS A 667 29.645 4.135 7.181 1.00 0.00 N ATOM 0 H LYS A 667 26.759 0.201 3.715 1.00 0.00 H new ATOM 0 HA LYS A 667 29.220 1.556 4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.784 -0.839 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.341 -0.339 5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.267 1.814 5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.020 0.713 6.868 1.00 0.00 H new ATOM 0 HD2 LYS A 667 28.386 2.262 7.945 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.637 1.216 7.306 1.00 0.00 H new ATOM 0 HE2 LYS A 667 30.288 2.766 5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 667 28.660 3.374 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 30.025 4.968 6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 28.760 4.391 7.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 30.337 3.802 7.882 1.00 0.00 H new ATOM 188 N ASN A 668 29.626 -1.423 2.816 1.00 0.00 N ATOM 189 CA ASN A 668 30.665 -2.289 2.187 1.00 0.00 C ATOM 190 C ASN A 668 31.320 -1.547 1.020 1.00 0.00 C ATOM 191 O ASN A 668 32.461 -1.794 0.685 1.00 0.00 O ATOM 192 CB ASN A 668 29.919 -3.531 1.695 1.00 0.00 C ATOM 193 CG ASN A 668 29.747 -4.516 2.853 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.654 -5.256 3.176 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.613 -4.555 3.497 1.00 0.00 N ATOM 0 H ASN A 668 28.668 -1.763 2.728 1.00 0.00 H new ATOM 0 HA ASN A 668 31.460 -2.556 2.884 1.00 0.00 H new ATOM 0 HB2 ASN A 668 28.945 -3.249 1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.472 -4.002 0.882 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.489 -5.207 4.272 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.851 -3.934 3.226 1.00 0.00 H new ATOM 202 N LEU A 669 30.622 -0.630 0.409 1.00 0.00 N ATOM 203 CA LEU A 669 31.212 0.142 -0.722 1.00 0.00 C ATOM 204 C LEU A 669 31.979 1.360 -0.193 1.00 0.00 C ATOM 205 O LEU A 669 33.002 1.734 -0.731 1.00 0.00 O ATOM 206 CB LEU A 669 30.013 0.601 -1.551 1.00 0.00 C ATOM 207 CG LEU A 669 30.439 0.751 -3.013 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.328 0.241 -3.931 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.714 2.226 -3.317 1.00 0.00 C ATOM 0 H LEU A 669 29.662 -0.380 0.646 1.00 0.00 H new ATOM 0 HA LEU A 669 31.916 -0.455 -1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.201 -0.122 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.635 1.550 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 669 31.344 0.168 -3.184 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.636 0.350 -4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.134 -0.810 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.420 0.819 -3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.017 2.332 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.810 2.808 -3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.511 2.589 -2.668 1.00 0.00 H new ATOM 221 N TRP A 670 31.492 2.004 0.836 1.00 0.00 N ATOM 222 CA TRP A 670 32.203 3.208 1.360 1.00 0.00 C ATOM 223 C TRP A 670 33.582 2.827 1.907 1.00 0.00 C ATOM 224 O TRP A 670 34.507 3.615 1.851 1.00 0.00 O ATOM 225 CB TRP A 670 31.314 3.760 2.473 1.00 0.00 C ATOM 226 CG TRP A 670 30.118 4.470 1.913 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.027 4.791 2.640 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.862 4.954 0.555 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.121 5.446 1.828 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.587 5.571 0.536 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.596 4.925 -0.647 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.063 6.137 -0.625 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.070 5.493 -1.818 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.806 6.100 -1.806 1.00 0.00 C ATOM 0 H TRP A 670 30.638 1.750 1.333 1.00 0.00 H new ATOM 0 HA TRP A 670 32.371 3.947 0.577 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.987 2.945 3.118 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.889 4.446 3.094 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.885 4.571 3.688 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.217 5.795 2.146 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.571 4.462 -0.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.088 6.601 -0.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.642 5.462 -2.733 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.408 6.538 -2.709 1.00 0.00 H new ATOM 245 N ASN A 671 33.743 1.642 2.427 1.00 0.00 N ATOM 246 CA ASN A 671 35.083 1.253 2.960 1.00 0.00 C ATOM 247 C ASN A 671 35.989 0.773 1.818 1.00 0.00 C ATOM 248 O ASN A 671 37.199 0.762 1.934 1.00 0.00 O ATOM 249 CB ASN A 671 34.817 0.129 3.967 1.00 0.00 C ATOM 250 CG ASN A 671 34.339 -1.126 3.234 1.00 0.00 C ATOM 251 OD1 ASN A 671 33.161 -1.298 3.010 1.00 0.00 O ATOM 252 ND2 ASN A 671 35.214 -2.015 2.849 1.00 0.00 N ATOM 0 H ASN A 671 33.015 0.932 2.507 1.00 0.00 H new ATOM 0 HA ASN A 671 35.595 2.091 3.433 1.00 0.00 H new ATOM 0 HB2 ASN A 671 35.725 -0.091 4.528 1.00 0.00 H new ATOM 0 HB3 ASN A 671 34.065 0.447 4.690 1.00 0.00 H new ATOM 0 HD21 ASN A 671 34.906 -2.855 2.359 1.00 0.00 H new ATOM 0 HD22 ASN A 671 36.206 -1.870 3.038 1.00 0.00 H new ATOM 259 N TRP A 672 35.406 0.372 0.717 1.00 0.00 N ATOM 260 CA TRP A 672 36.210 -0.118 -0.446 1.00 0.00 C ATOM 261 C TRP A 672 37.300 0.893 -0.809 1.00 0.00 C ATOM 262 O TRP A 672 38.476 0.584 -0.800 1.00 0.00 O ATOM 263 CB TRP A 672 35.199 -0.219 -1.589 1.00 0.00 C ATOM 264 CG TRP A 672 34.933 -1.648 -1.924 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.764 -2.648 -1.030 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.793 -2.244 -3.239 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.529 -3.825 -1.720 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.540 -3.625 -3.087 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.863 -1.718 -4.536 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.362 -4.460 -4.191 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.685 -2.552 -5.652 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.434 -3.922 -5.479 1.00 0.00 C ATOM 0 H TRP A 672 34.396 0.363 0.572 1.00 0.00 H new ATOM 0 HA TRP A 672 36.709 -1.064 -0.233 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.269 0.274 -1.305 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.580 0.302 -2.467 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.805 -2.546 0.044 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.368 -4.728 -1.274 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.055 -0.665 -4.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.170 -5.514 -4.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.742 -2.137 -6.648 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.297 -4.560 -6.340 1.00 0.00 H new ATOM 283 N PHE A 673 36.916 2.099 -1.127 1.00 0.00 N ATOM 284 CA PHE A 673 37.926 3.135 -1.491 1.00 0.00 C ATOM 285 C PHE A 673 38.666 3.611 -0.238 1.00 0.00 C ATOM 286 O PHE A 673 38.097 3.697 0.834 1.00 0.00 O ATOM 287 CB PHE A 673 37.119 4.280 -2.105 1.00 0.00 C ATOM 288 CG PHE A 673 36.463 3.808 -3.380 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.251 3.438 -4.477 1.00 0.00 C ATOM 290 CD2 PHE A 673 35.068 3.740 -3.466 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.644 3.002 -5.659 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.460 3.303 -4.649 1.00 0.00 C ATOM 293 CZ PHE A 673 35.248 2.933 -5.746 1.00 0.00 C ATOM 0 H PHE A 673 35.946 2.413 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 673 38.679 2.754 -2.181 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.362 4.624 -1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.771 5.128 -2.312 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.328 3.489 -4.410 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.460 4.025 -2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.252 2.718 -6.505 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.383 3.251 -4.716 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.779 2.595 -6.658 1.00 0.00 H new ATOM 303 N ASN A 674 39.929 3.920 -0.363 1.00 0.00 N ATOM 304 CA ASN A 674 40.704 4.390 0.822 1.00 0.00 C ATOM 305 C ASN A 674 40.682 5.919 0.895 1.00 0.00 C ATOM 306 O ASN A 674 41.693 6.552 1.129 1.00 0.00 O ATOM 307 CB ASN A 674 42.128 3.884 0.590 1.00 0.00 C ATOM 308 CG ASN A 674 42.744 3.461 1.924 1.00 0.00 C ATOM 309 OD1 ASN A 674 42.203 2.624 2.618 1.00 0.00 O ATOM 310 ND2 ASN A 674 43.862 4.009 2.315 1.00 0.00 N ATOM 0 H ASN A 674 40.457 3.867 -1.234 1.00 0.00 H new ATOM 0 HA ASN A 674 40.289 4.022 1.760 1.00 0.00 H new ATOM 0 HB2 ASN A 674 42.117 3.041 -0.101 1.00 0.00 H new ATOM 0 HB3 ASN A 674 42.732 4.666 0.130 1.00 0.00 H new ATOM 0 HD21 ASN A 674 44.281 3.734 3.203 1.00 0.00 H new ATOM 0 HD22 ASN A 674 44.317 4.712 1.732 1.00 0.00 H new ATOM 317 N ILE A 675 39.537 6.515 0.697 1.00 0.00 N ATOM 318 CA ILE A 675 39.446 8.003 0.754 1.00 0.00 C ATOM 319 C ILE A 675 39.661 8.487 2.188 1.00 0.00 C ATOM 320 O ILE A 675 40.157 9.570 2.415 1.00 0.00 O ATOM 321 CB ILE A 675 38.027 8.334 0.286 1.00 0.00 C ATOM 322 CG1 ILE A 675 37.730 7.603 -1.029 1.00 0.00 C ATOM 323 CG2 ILE A 675 37.899 9.843 0.068 1.00 0.00 C ATOM 324 CD1 ILE A 675 38.782 7.977 -2.074 1.00 0.00 C ATOM 0 H ILE A 675 38.659 6.035 0.498 1.00 0.00 H new ATOM 0 HA ILE A 675 40.202 8.487 0.135 1.00 0.00 H new ATOM 0 HB ILE A 675 37.315 8.013 1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.732 6.525 -0.866 1.00 0.00 H new ATOM 0 HG13 ILE A 675 36.736 7.869 -1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 675 36.888 10.078 -0.265 1.00 0.00 H new ATOM 0 HG22 ILE A 675 38.103 10.364 1.003 1.00 0.00 H new ATOM 0 HG23 ILE A 675 38.614 10.163 -0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 675 38.569 7.456 -3.008 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.758 9.053 -2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.770 7.688 -1.715 1.00 0.00 H new ATOM 336 N THR A 676 39.291 7.692 3.158 1.00 0.00 N ATOM 337 CA THR A 676 39.472 8.110 4.584 1.00 0.00 C ATOM 338 C THR A 676 40.919 8.549 4.831 1.00 0.00 C ATOM 339 O THR A 676 41.190 9.366 5.689 1.00 0.00 O ATOM 340 CB THR A 676 39.132 6.871 5.415 1.00 0.00 C ATOM 341 OG1 THR A 676 38.068 6.162 4.795 1.00 0.00 O ATOM 342 CG2 THR A 676 38.708 7.301 6.819 1.00 0.00 C ATOM 0 H THR A 676 38.871 6.772 3.027 1.00 0.00 H new ATOM 0 HA THR A 676 38.838 8.957 4.846 1.00 0.00 H new ATOM 0 HB THR A 676 40.008 6.226 5.481 1.00 0.00 H new ATOM 0 HG1 THR A 676 38.425 5.377 4.330 1.00 0.00 H new ATOM 0 HG21 THR A 676 38.466 6.419 7.412 1.00 0.00 H new ATOM 0 HG22 THR A 676 39.524 7.845 7.295 1.00 0.00 H new ATOM 0 HG23 THR A 676 37.832 7.946 6.753 1.00 0.00 H new ATOM 350 N ASN A 677 41.845 8.035 4.068 1.00 0.00 N ATOM 351 CA ASN A 677 43.268 8.445 4.241 1.00 0.00 C ATOM 352 C ASN A 677 43.516 9.749 3.472 1.00 0.00 C ATOM 353 O ASN A 677 44.492 10.438 3.689 1.00 0.00 O ATOM 354 CB ASN A 677 44.088 7.303 3.642 1.00 0.00 C ATOM 355 CG ASN A 677 44.437 6.295 4.738 1.00 0.00 C ATOM 356 OD1 ASN A 677 45.578 5.901 4.879 1.00 0.00 O ATOM 357 ND2 ASN A 677 43.494 5.857 5.528 1.00 0.00 N ATOM 0 H ASN A 677 41.678 7.349 3.332 1.00 0.00 H new ATOM 0 HA ASN A 677 43.533 8.623 5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.523 6.813 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 677 44.999 7.694 3.189 1.00 0.00 H new ATOM 0 HD21 ASN A 677 43.715 5.185 6.263 1.00 0.00 H new ATOM 0 HD22 ASN A 677 42.536 6.187 5.411 1.00 0.00 H new ATOM 364 N TRP A 678 42.632 10.075 2.567 1.00 0.00 N ATOM 365 CA TRP A 678 42.780 11.317 1.754 1.00 0.00 C ATOM 366 C TRP A 678 42.138 12.514 2.449 1.00 0.00 C ATOM 367 O TRP A 678 42.516 13.649 2.232 1.00 0.00 O ATOM 368 CB TRP A 678 41.989 11.023 0.483 1.00 0.00 C ATOM 369 CG TRP A 678 42.911 10.732 -0.631 1.00 0.00 C ATOM 370 CD1 TRP A 678 43.569 9.574 -0.819 1.00 0.00 C ATOM 371 CD2 TRP A 678 43.272 11.603 -1.715 1.00 0.00 C ATOM 372 NE1 TRP A 678 44.329 9.684 -1.973 1.00 0.00 N ATOM 373 CE2 TRP A 678 44.176 10.929 -2.562 1.00 0.00 C ATOM 374 CE3 TRP A 678 42.895 12.908 -2.030 1.00 0.00 C ATOM 375 CZ2 TRP A 678 44.697 11.543 -3.702 1.00 0.00 C ATOM 376 CZ3 TRP A 678 43.412 13.538 -3.175 1.00 0.00 C ATOM 377 CH2 TRP A 678 44.313 12.855 -4.011 1.00 0.00 C ATOM 0 H TRP A 678 41.801 9.524 2.354 1.00 0.00 H new ATOM 0 HA TRP A 678 43.829 11.560 1.585 1.00 0.00 H new ATOM 0 HB2 TRP A 678 41.325 10.175 0.647 1.00 0.00 H new ATOM 0 HB3 TRP A 678 41.360 11.877 0.231 1.00 0.00 H new ATOM 0 HD1 TRP A 678 43.514 8.706 -0.179 1.00 0.00 H new ATOM 0 HE1 TRP A 678 44.925 8.943 -2.342 1.00 0.00 H new ATOM 0 HE3 TRP A 678 42.203 13.437 -1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.389 11.013 -4.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 43.117 14.549 -3.413 1.00 0.00 H new ATOM 0 HH2 TRP A 678 44.709 13.341 -4.891 1.00 0.00 H new ATOM 388 N LEU A 679 41.138 12.271 3.243 1.00 0.00 N ATOM 389 CA LEU A 679 40.427 13.394 3.910 1.00 0.00 C ATOM 390 C LEU A 679 41.227 13.946 5.091 1.00 0.00 C ATOM 391 O LEU A 679 41.007 15.059 5.526 1.00 0.00 O ATOM 392 CB LEU A 679 39.110 12.795 4.390 1.00 0.00 C ATOM 393 CG LEU A 679 38.415 12.066 3.235 1.00 0.00 C ATOM 394 CD1 LEU A 679 36.960 11.810 3.605 1.00 0.00 C ATOM 395 CD2 LEU A 679 38.473 12.913 1.958 1.00 0.00 C ATOM 0 H LEU A 679 40.780 11.341 3.460 1.00 0.00 H new ATOM 0 HA LEU A 679 40.281 14.233 3.230 1.00 0.00 H new ATOM 0 HB2 LEU A 679 39.294 12.102 5.211 1.00 0.00 H new ATOM 0 HB3 LEU A 679 38.462 13.582 4.777 1.00 0.00 H new ATOM 0 HG LEU A 679 38.925 11.120 3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 679 36.462 11.291 2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 679 36.916 11.195 4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 679 36.459 12.760 3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 679 37.975 12.382 1.146 1.00 0.00 H new ATOM 0 HD22 LEU A 679 37.971 13.865 2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 679 39.514 13.094 1.689 1.00 0.00 H new ATOM 407 N TRP A 680 42.145 13.186 5.618 1.00 0.00 N ATOM 408 CA TRP A 680 42.955 13.670 6.777 1.00 0.00 C ATOM 409 C TRP A 680 43.557 15.049 6.472 1.00 0.00 C ATOM 410 O TRP A 680 43.845 15.826 7.361 1.00 0.00 O ATOM 411 CB TRP A 680 44.053 12.612 6.952 1.00 0.00 C ATOM 412 CG TRP A 680 45.206 12.900 6.039 1.00 0.00 C ATOM 413 CD1 TRP A 680 45.156 12.866 4.688 1.00 0.00 C ATOM 414 CD2 TRP A 680 46.573 13.266 6.388 1.00 0.00 C ATOM 415 NE1 TRP A 680 46.405 13.185 4.185 1.00 0.00 N ATOM 416 CE2 TRP A 680 47.313 13.441 5.194 1.00 0.00 C ATOM 417 CE3 TRP A 680 47.237 13.461 7.612 1.00 0.00 C ATOM 418 CZ2 TRP A 680 48.662 13.797 5.214 1.00 0.00 C ATOM 419 CZ3 TRP A 680 48.595 13.820 7.636 1.00 0.00 C ATOM 420 CH2 TRP A 680 49.306 13.987 6.440 1.00 0.00 C ATOM 0 H TRP A 680 42.372 12.245 5.296 1.00 0.00 H new ATOM 0 HA TRP A 680 42.360 13.791 7.682 1.00 0.00 H new ATOM 0 HB2 TRP A 680 44.394 12.601 7.987 1.00 0.00 H new ATOM 0 HB3 TRP A 680 43.650 11.622 6.738 1.00 0.00 H new ATOM 0 HD1 TRP A 680 44.283 12.629 4.098 1.00 0.00 H new ATOM 0 HE1 TRP A 680 46.628 13.226 3.191 1.00 0.00 H new ATOM 0 HE3 TRP A 680 46.699 13.334 8.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 49.205 13.925 4.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 49.094 13.968 8.582 1.00 0.00 H new ATOM 0 HH2 TRP A 680 50.350 14.262 6.465 1.00 0.00 H new ATOM 431 N TYR A 681 43.751 15.347 5.215 1.00 0.00 N ATOM 432 CA TYR A 681 44.339 16.661 4.831 1.00 0.00 C ATOM 433 C TYR A 681 43.234 17.628 4.378 1.00 0.00 C ATOM 434 O TYR A 681 43.390 18.831 4.464 1.00 0.00 O ATOM 435 CB TYR A 681 45.327 16.320 3.698 1.00 0.00 C ATOM 436 CG TYR A 681 45.220 17.308 2.558 1.00 0.00 C ATOM 437 CD1 TYR A 681 45.513 18.661 2.768 1.00 0.00 C ATOM 438 CD2 TYR A 681 44.834 16.865 1.288 1.00 0.00 C ATOM 439 CE1 TYR A 681 45.417 19.569 1.707 1.00 0.00 C ATOM 440 CE2 TYR A 681 44.737 17.773 0.228 1.00 0.00 C ATOM 441 CZ TYR A 681 45.028 19.126 0.437 1.00 0.00 C ATOM 442 OH TYR A 681 44.935 20.022 -0.609 1.00 0.00 O ATOM 0 H TYR A 681 43.525 14.732 4.433 1.00 0.00 H new ATOM 0 HA TYR A 681 44.843 17.166 5.655 1.00 0.00 H new ATOM 0 HB2 TYR A 681 46.345 16.321 4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 681 45.128 15.314 3.330 1.00 0.00 H new ATOM 0 HD1 TYR A 681 45.813 19.004 3.747 1.00 0.00 H new ATOM 0 HD2 TYR A 681 44.611 15.821 1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 681 45.643 20.613 1.868 1.00 0.00 H new ATOM 0 HE2 TYR A 681 44.438 17.430 -0.751 1.00 0.00 H new ATOM 0 HH TYR A 681 44.654 19.550 -1.420 1.00 0.00 H new ATOM 452 N ILE A 682 42.121 17.126 3.905 1.00 0.00 N ATOM 453 CA ILE A 682 41.039 18.056 3.472 1.00 0.00 C ATOM 454 C ILE A 682 39.736 17.760 4.215 1.00 0.00 C ATOM 455 O ILE A 682 39.423 18.378 5.213 1.00 0.00 O ATOM 456 CB ILE A 682 40.874 17.858 1.961 1.00 0.00 C ATOM 457 CG1 ILE A 682 41.364 16.468 1.538 1.00 0.00 C ATOM 458 CG2 ILE A 682 41.673 18.926 1.212 1.00 0.00 C ATOM 459 CD1 ILE A 682 40.847 16.150 0.134 1.00 0.00 C ATOM 0 H ILE A 682 41.918 16.132 3.802 1.00 0.00 H new ATOM 0 HA ILE A 682 41.295 19.091 3.701 1.00 0.00 H new ATOM 0 HB ILE A 682 39.816 17.946 1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 682 42.453 16.435 1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 682 41.013 15.716 2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 682 41.554 18.783 0.138 1.00 0.00 H new ATOM 0 HG22 ILE A 682 41.308 19.915 1.489 1.00 0.00 H new ATOM 0 HG23 ILE A 682 42.728 18.842 1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 682 41.195 15.162 -0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 682 39.757 16.166 0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 682 41.220 16.895 -0.568 1.00 0.00 H new ATOM 471 N LYS A 683 38.977 16.823 3.730 1.00 0.00 N ATOM 472 CA LYS A 683 37.685 16.481 4.398 1.00 0.00 C ATOM 473 C LYS A 683 37.949 15.779 5.732 1.00 0.00 C ATOM 474 O LYS A 683 37.178 14.898 6.079 1.00 0.00 O ATOM 475 CB LYS A 683 36.972 15.540 3.423 1.00 0.00 C ATOM 476 CG LYS A 683 35.498 15.938 3.312 1.00 0.00 C ATOM 477 CD LYS A 683 34.715 14.816 2.627 1.00 0.00 C ATOM 478 CE LYS A 683 34.597 15.112 1.130 1.00 0.00 C ATOM 479 NZ LYS A 683 33.312 14.484 0.716 1.00 0.00 N ATOM 480 OXT LYS A 683 38.916 16.134 6.385 1.00 0.00 O ATOM 0 H LYS A 683 39.192 16.275 2.897 1.00 0.00 H new ATOM 0 HA LYS A 683 37.087 17.365 4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 683 37.447 15.587 2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 683 37.056 14.510 3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 683 35.087 16.130 4.303 1.00 0.00 H new ATOM 0 HG3 LYS A 683 35.402 16.863 2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 683 35.218 13.861 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 683 33.723 14.728 3.070 1.00 0.00 H new ATOM 0 HE2 LYS A 683 34.592 16.185 0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 683 35.438 14.693 0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 33.159 14.644 -0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 33.349 13.462 0.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 32.529 14.907 1.254 1.00 0.00 H new TER 494 LYS A 683