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 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.0248 X(o=-0.025,f=-0.33) USER MOD Single : A 671 ASN : amide:sc= 0.843 K(o=0.84,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.653 K(o=-0.65,f=-5.6!) USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,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 13.460 -5.492 3.724 1.00 0.00 N ATOM 2 CA GLU A 657 14.441 -4.706 4.526 1.00 0.00 C ATOM 3 C GLU A 657 15.820 -4.744 3.860 1.00 0.00 C ATOM 4 O GLU A 657 16.821 -5.000 4.499 1.00 0.00 O ATOM 5 CB GLU A 657 14.484 -5.399 5.889 1.00 0.00 C ATOM 6 CG GLU A 657 13.634 -4.613 6.890 1.00 0.00 C ATOM 7 CD GLU A 657 14.421 -3.397 7.383 1.00 0.00 C ATOM 8 OE1 GLU A 657 15.401 -3.595 8.084 1.00 0.00 O ATOM 9 OE2 GLU A 657 14.032 -2.290 7.052 1.00 0.00 O ATOM 0 HA GLU A 657 14.159 -3.657 4.611 1.00 0.00 H new ATOM 0 HB2 GLU A 657 14.111 -6.419 5.802 1.00 0.00 H new ATOM 0 HB3 GLU A 657 15.513 -5.465 6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 657 12.704 -4.292 6.421 1.00 0.00 H new ATOM 0 HG3 GLU A 657 13.363 -5.250 7.732 1.00 0.00 H new ATOM 18 N LYS A 658 15.877 -4.491 2.579 1.00 0.00 N ATOM 19 CA LYS A 658 17.189 -4.512 1.871 1.00 0.00 C ATOM 20 C LYS A 658 17.087 -3.757 0.543 1.00 0.00 C ATOM 21 O LYS A 658 17.441 -4.268 -0.502 1.00 0.00 O ATOM 22 CB LYS A 658 17.483 -5.993 1.625 1.00 0.00 C ATOM 23 CG LYS A 658 18.982 -6.183 1.383 1.00 0.00 C ATOM 24 CD LYS A 658 19.706 -6.289 2.726 1.00 0.00 C ATOM 25 CE LYS A 658 21.219 -6.278 2.493 1.00 0.00 C ATOM 26 NZ LYS A 658 21.804 -5.829 3.787 1.00 0.00 N ATOM 0 H LYS A 658 15.072 -4.271 1.993 1.00 0.00 H new ATOM 0 HA LYS A 658 17.977 -4.030 2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 658 17.164 -6.585 2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 658 16.917 -6.349 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 658 19.155 -7.083 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 658 19.378 -5.345 0.810 1.00 0.00 H new ATOM 0 HD2 LYS A 658 19.421 -5.458 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 658 19.413 -7.206 3.238 1.00 0.00 H new ATOM 0 HE2 LYS A 658 21.583 -7.268 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 658 21.489 -5.602 1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 22.840 -5.796 3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 21.444 -4.881 4.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 21.536 -6.496 4.539 1.00 0.00 H new ATOM 40 N ASP A 659 16.607 -2.542 0.576 1.00 0.00 N ATOM 41 CA ASP A 659 16.482 -1.751 -0.684 1.00 0.00 C ATOM 42 C ASP A 659 17.861 -1.553 -1.321 1.00 0.00 C ATOM 43 O ASP A 659 18.850 -2.085 -0.856 1.00 0.00 O ATOM 44 CB ASP A 659 15.894 -0.406 -0.253 1.00 0.00 C ATOM 45 CG ASP A 659 14.905 0.082 -1.313 1.00 0.00 C ATOM 46 OD1 ASP A 659 14.094 -0.717 -1.751 1.00 0.00 O ATOM 47 OD2 ASP A 659 14.976 1.247 -1.669 1.00 0.00 O ATOM 0 H ASP A 659 16.296 -2.063 1.421 1.00 0.00 H new ATOM 0 HA ASP A 659 15.857 -2.250 -1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 659 15.391 -0.508 0.709 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.691 0.325 -0.120 1.00 0.00 H new ATOM 52 N LEU A 660 17.932 -0.792 -2.380 1.00 0.00 N ATOM 53 CA LEU A 660 19.245 -0.560 -3.045 1.00 0.00 C ATOM 54 C LEU A 660 20.076 0.426 -2.230 1.00 0.00 C ATOM 55 O LEU A 660 21.285 0.329 -2.154 1.00 0.00 O ATOM 56 CB LEU A 660 18.905 0.029 -4.420 1.00 0.00 C ATOM 57 CG LEU A 660 17.948 -0.896 -5.197 1.00 0.00 C ATOM 58 CD1 LEU A 660 18.180 -2.363 -4.820 1.00 0.00 C ATOM 59 CD2 LEU A 660 16.495 -0.514 -4.893 1.00 0.00 C ATOM 0 H LEU A 660 17.137 -0.321 -2.813 1.00 0.00 H new ATOM 0 HA LEU A 660 19.829 -1.476 -3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.447 1.010 -4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 660 19.820 0.175 -4.993 1.00 0.00 H new ATOM 0 HG LEU A 660 18.145 -0.775 -6.262 1.00 0.00 H new ATOM 0 HD11 LEU A 660 17.493 -2.996 -5.381 1.00 0.00 H new ATOM 0 HD12 LEU A 660 19.207 -2.642 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 660 18.006 -2.496 -3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 660 15.823 -1.171 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 660 16.307 -0.618 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 660 16.320 0.519 -5.193 1.00 0.00 H new ATOM 71 N LEU A 661 19.430 1.378 -1.627 1.00 0.00 N ATOM 72 CA LEU A 661 20.156 2.392 -0.814 1.00 0.00 C ATOM 73 C LEU A 661 20.326 1.915 0.631 1.00 0.00 C ATOM 74 O LEU A 661 20.506 2.706 1.536 1.00 0.00 O ATOM 75 CB LEU A 661 19.262 3.620 -0.860 1.00 0.00 C ATOM 76 CG LEU A 661 19.440 4.383 -2.183 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.281 5.634 -1.935 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.129 3.524 -3.257 1.00 0.00 C ATOM 0 H LEU A 661 18.418 1.500 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 661 21.159 2.584 -1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.220 3.320 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.497 4.277 -0.023 1.00 0.00 H new ATOM 0 HG LEU A 661 18.448 4.648 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.409 6.178 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.777 6.273 -1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.258 5.345 -1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.234 4.103 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.115 3.222 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.527 2.637 -3.455 1.00 0.00 H new ATOM 90 N ALA A 662 20.277 0.632 0.851 1.00 0.00 N ATOM 91 CA ALA A 662 20.441 0.102 2.229 1.00 0.00 C ATOM 92 C ALA A 662 21.817 0.491 2.759 1.00 0.00 C ATOM 93 O ALA A 662 22.825 -0.086 2.398 1.00 0.00 O ATOM 94 CB ALA A 662 20.324 -1.417 2.092 1.00 0.00 C ATOM 0 H ALA A 662 20.130 -0.075 0.131 1.00 0.00 H new ATOM 0 HA ALA A 662 19.699 0.497 2.923 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.435 -1.880 3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.348 -1.671 1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.106 -1.784 1.427 1.00 0.00 H new ATOM 100 N LEU A 663 21.861 1.476 3.607 1.00 0.00 N ATOM 101 CA LEU A 663 23.169 1.931 4.167 1.00 0.00 C ATOM 102 C LEU A 663 23.911 0.751 4.795 1.00 0.00 C ATOM 103 O LEU A 663 25.122 0.751 4.900 1.00 0.00 O ATOM 104 CB LEU A 663 22.809 2.969 5.232 1.00 0.00 C ATOM 105 CG LEU A 663 22.354 4.262 4.553 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.668 5.164 5.580 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.570 4.986 3.971 1.00 0.00 C ATOM 0 H LEU A 663 21.046 1.991 3.941 1.00 0.00 H new ATOM 0 HA LEU A 663 23.823 2.347 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.017 2.586 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.671 3.165 5.870 1.00 0.00 H new ATOM 0 HG LEU A 663 21.653 4.025 3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 663 21.344 6.085 5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.802 4.649 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 663 22.368 5.402 6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 663 23.247 5.908 3.487 1.00 0.00 H new ATOM 0 HD22 LEU A 663 24.270 5.223 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.060 4.344 3.239 1.00 0.00 H new ATOM 119 N ASP A 664 23.193 -0.262 5.190 1.00 0.00 N ATOM 120 CA ASP A 664 23.855 -1.456 5.786 1.00 0.00 C ATOM 121 C ASP A 664 24.605 -2.212 4.687 1.00 0.00 C ATOM 122 O ASP A 664 25.607 -2.854 4.929 1.00 0.00 O ATOM 123 CB ASP A 664 22.716 -2.308 6.348 1.00 0.00 C ATOM 124 CG ASP A 664 22.306 -1.771 7.721 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.885 -2.206 8.702 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.419 -0.934 7.766 1.00 0.00 O ATOM 0 H ASP A 664 22.176 -0.315 5.126 1.00 0.00 H new ATOM 0 HA ASP A 664 24.577 -1.198 6.561 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.864 -2.288 5.669 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.033 -3.348 6.432 1.00 0.00 H new ATOM 131 N SER A 665 24.124 -2.124 3.473 1.00 0.00 N ATOM 132 CA SER A 665 24.801 -2.819 2.341 1.00 0.00 C ATOM 133 C SER A 665 25.784 -1.866 1.657 1.00 0.00 C ATOM 134 O SER A 665 26.751 -2.283 1.050 1.00 0.00 O ATOM 135 CB SER A 665 23.675 -3.208 1.384 1.00 0.00 C ATOM 136 OG SER A 665 24.184 -4.096 0.397 1.00 0.00 O ATOM 0 H SER A 665 23.288 -1.598 3.218 1.00 0.00 H new ATOM 0 HA SER A 665 25.372 -3.688 2.668 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.863 -3.684 1.934 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.261 -2.318 0.910 1.00 0.00 H new ATOM 0 HG SER A 665 23.464 -4.349 -0.218 1.00 0.00 H new ATOM 142 N TRP A 666 25.547 -0.587 1.763 1.00 0.00 N ATOM 143 CA TRP A 666 26.455 0.420 1.143 1.00 0.00 C ATOM 144 C TRP A 666 27.738 0.552 1.962 1.00 0.00 C ATOM 145 O TRP A 666 28.798 0.817 1.429 1.00 0.00 O ATOM 146 CB TRP A 666 25.667 1.726 1.194 1.00 0.00 C ATOM 147 CG TRP A 666 24.927 1.903 -0.083 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.703 1.406 -0.376 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.367 2.623 -1.245 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.370 1.789 -1.666 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.374 2.546 -2.243 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.534 3.330 -1.510 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.542 3.161 -3.483 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.718 3.955 -2.755 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.722 3.870 -3.742 1.00 0.00 C ATOM 0 H TRP A 666 24.750 -0.191 2.261 1.00 0.00 H new ATOM 0 HA TRP A 666 26.749 0.146 0.130 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.970 1.711 2.032 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.343 2.566 1.356 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.089 0.811 0.284 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.496 1.544 -2.131 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.303 3.399 -0.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.771 3.091 -4.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.628 4.502 -2.954 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.866 4.350 -4.699 1.00 0.00 H new ATOM 166 N LYS A 667 27.645 0.386 3.256 1.00 0.00 N ATOM 167 CA LYS A 667 28.863 0.518 4.115 1.00 0.00 C ATOM 168 C LYS A 667 30.025 -0.272 3.503 1.00 0.00 C ATOM 169 O LYS A 667 31.177 0.085 3.651 1.00 0.00 O ATOM 170 CB LYS A 667 28.466 -0.053 5.477 1.00 0.00 C ATOM 171 CG LYS A 667 28.148 1.093 6.440 1.00 0.00 C ATOM 172 CD LYS A 667 28.430 0.645 7.876 1.00 0.00 C ATOM 173 CE LYS A 667 28.470 1.868 8.796 1.00 0.00 C ATOM 174 NZ LYS A 667 29.605 1.613 9.725 1.00 0.00 N ATOM 0 H LYS A 667 26.783 0.166 3.755 1.00 0.00 H new ATOM 0 HA LYS A 667 29.197 1.552 4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.598 -0.704 5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.276 -0.664 5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.752 1.967 6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.104 1.389 6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.658 -0.049 8.210 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.379 0.112 7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 667 28.624 2.785 8.227 1.00 0.00 H new ATOM 0 HE3 LYS A 667 27.533 1.984 9.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.697 2.409 10.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 29.428 0.737 10.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 30.485 1.514 9.179 1.00 0.00 H new ATOM 188 N ASN A 668 29.725 -1.331 2.801 1.00 0.00 N ATOM 189 CA ASN A 668 30.807 -2.132 2.158 1.00 0.00 C ATOM 190 C ASN A 668 31.451 -1.315 1.037 1.00 0.00 C ATOM 191 O ASN A 668 32.658 -1.297 0.892 1.00 0.00 O ATOM 192 CB ASN A 668 30.114 -3.375 1.596 1.00 0.00 C ATOM 193 CG ASN A 668 29.975 -4.426 2.699 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.936 -4.754 3.366 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.810 -4.970 2.922 1.00 0.00 N ATOM 0 H ASN A 668 28.778 -1.676 2.645 1.00 0.00 H new ATOM 0 HA ASN A 668 31.598 -2.402 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 668 29.131 -3.111 1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.690 -3.780 0.764 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.706 -5.670 3.656 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.003 -4.695 2.362 1.00 0.00 H new ATOM 202 N LEU A 669 30.667 -0.626 0.252 1.00 0.00 N ATOM 203 CA LEU A 669 31.242 0.203 -0.847 1.00 0.00 C ATOM 204 C LEU A 669 31.984 1.412 -0.269 1.00 0.00 C ATOM 205 O LEU A 669 33.029 1.791 -0.758 1.00 0.00 O ATOM 206 CB LEU A 669 30.038 0.665 -1.668 1.00 0.00 C ATOM 207 CG LEU A 669 30.443 0.773 -3.141 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.315 0.242 -4.026 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.717 2.238 -3.490 1.00 0.00 C ATOM 0 H LEU A 669 29.650 -0.601 0.325 1.00 0.00 H new ATOM 0 HA LEU A 669 31.960 -0.355 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.214 -0.040 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.684 1.630 -1.304 1.00 0.00 H new ATOM 0 HG LEU A 669 31.344 0.183 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.607 0.320 -5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.121 -0.802 -3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.412 0.829 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.005 2.314 -4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.817 2.828 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.524 2.616 -2.863 1.00 0.00 H new ATOM 221 N TRP A 670 31.461 2.036 0.755 1.00 0.00 N ATOM 222 CA TRP A 670 32.164 3.222 1.327 1.00 0.00 C ATOM 223 C TRP A 670 33.512 2.795 1.906 1.00 0.00 C ATOM 224 O TRP A 670 34.462 3.553 1.902 1.00 0.00 O ATOM 225 CB TRP A 670 31.248 3.763 2.422 1.00 0.00 C ATOM 226 CG TRP A 670 30.096 4.528 1.841 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.003 4.890 2.547 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.890 5.036 0.483 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.142 5.588 1.723 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.641 5.705 0.443 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.647 4.988 -0.705 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.165 6.303 -0.725 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.168 5.588 -1.881 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.932 6.245 -1.890 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.779 1.215 1.00 0.00 H new ATOM 0 HA TRP A 670 32.364 3.983 0.573 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.871 2.937 3.025 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.818 4.410 3.089 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.830 4.669 3.590 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.246 5.970 2.025 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.603 4.486 -0.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.210 6.807 -0.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.757 5.542 -2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.572 6.707 -2.798 1.00 0.00 H new ATOM 245 N ASN A 671 33.613 1.592 2.401 1.00 0.00 N ATOM 246 CA ASN A 671 34.909 1.129 2.976 1.00 0.00 C ATOM 247 C ASN A 671 35.858 0.685 1.857 1.00 0.00 C ATOM 248 O ASN A 671 37.063 0.693 2.009 1.00 0.00 O ATOM 249 CB ASN A 671 34.544 -0.060 3.867 1.00 0.00 C ATOM 250 CG ASN A 671 34.283 0.431 5.292 1.00 0.00 C ATOM 251 OD1 ASN A 671 35.171 0.427 6.121 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.092 0.858 5.615 1.00 0.00 N ATOM 0 H ASN A 671 32.855 0.910 2.432 1.00 0.00 H new ATOM 0 HA ASN A 671 35.418 1.917 3.531 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.659 -0.563 3.476 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.353 -0.791 3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 671 32.908 1.188 6.563 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.346 0.862 4.920 1.00 0.00 H new ATOM 259 N TRP A 672 35.312 0.282 0.738 1.00 0.00 N ATOM 260 CA TRP A 672 36.157 -0.187 -0.404 1.00 0.00 C ATOM 261 C TRP A 672 37.256 0.831 -0.719 1.00 0.00 C ATOM 262 O TRP A 672 38.433 0.528 -0.671 1.00 0.00 O ATOM 263 CB TRP A 672 35.185 -0.274 -1.579 1.00 0.00 C ATOM 264 CG TRP A 672 34.872 -1.697 -1.896 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.665 -2.682 -0.992 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.716 -2.301 -3.204 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.393 -3.857 -1.671 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.416 -3.672 -3.040 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.809 -1.789 -4.506 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.213 -4.510 -4.137 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.607 -2.627 -5.615 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.309 -3.986 -5.431 1.00 0.00 C ATOM 0 H TRP A 672 34.307 0.257 0.564 1.00 0.00 H new ATOM 0 HA TRP A 672 36.653 -1.133 -0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.266 0.261 -1.339 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.618 0.212 -2.453 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.705 -2.570 0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.199 -4.749 -1.217 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.037 -0.744 -4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.984 -5.555 -3.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.681 -2.224 -6.614 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.154 -4.626 -6.287 1.00 0.00 H new ATOM 283 N PHE A 673 36.876 2.037 -1.044 1.00 0.00 N ATOM 284 CA PHE A 673 37.892 3.082 -1.367 1.00 0.00 C ATOM 285 C PHE A 673 38.761 3.375 -0.141 1.00 0.00 C ATOM 286 O PHE A 673 38.398 4.158 0.715 1.00 0.00 O ATOM 287 CB PHE A 673 37.081 4.318 -1.756 1.00 0.00 C ATOM 288 CG PHE A 673 36.342 4.051 -3.046 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.057 3.761 -4.214 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.943 4.093 -3.073 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.372 3.513 -5.410 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.259 3.845 -4.269 1.00 0.00 C ATOM 293 CZ PHE A 673 34.973 3.555 -5.437 1.00 0.00 C ATOM 0 H PHE A 673 35.905 2.345 -1.100 1.00 0.00 H new ATOM 0 HA PHE A 673 38.565 2.768 -2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.374 4.566 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.742 5.177 -1.874 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.136 3.729 -4.193 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.392 4.317 -2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.923 3.289 -6.312 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.180 3.878 -4.290 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.445 3.364 -6.359 1.00 0.00 H new ATOM 303 N ASN A 674 39.906 2.753 -0.053 1.00 0.00 N ATOM 304 CA ASN A 674 40.802 2.996 1.116 1.00 0.00 C ATOM 305 C ASN A 674 41.904 3.991 0.738 1.00 0.00 C ATOM 306 O ASN A 674 43.071 3.764 0.989 1.00 0.00 O ATOM 307 CB ASN A 674 41.400 1.628 1.454 1.00 0.00 C ATOM 308 CG ASN A 674 42.195 1.097 0.258 1.00 0.00 C ATOM 309 OD1 ASN A 674 41.713 1.100 -0.858 1.00 0.00 O ATOM 310 ND2 ASN A 674 43.402 0.636 0.444 1.00 0.00 N ATOM 0 H ASN A 674 40.260 2.087 -0.740 1.00 0.00 H new ATOM 0 HA ASN A 674 40.267 3.423 1.965 1.00 0.00 H new ATOM 0 HB2 ASN A 674 42.049 1.711 2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 674 40.606 0.928 1.713 1.00 0.00 H new ATOM 0 HD21 ASN A 674 43.939 0.279 -0.346 1.00 0.00 H new ATOM 0 HD22 ASN A 674 43.808 0.633 1.380 1.00 0.00 H new ATOM 317 N ILE A 675 41.538 5.089 0.132 1.00 0.00 N ATOM 318 CA ILE A 675 42.550 6.106 -0.274 1.00 0.00 C ATOM 319 C ILE A 675 43.432 6.500 0.903 1.00 0.00 C ATOM 320 O ILE A 675 44.624 6.652 0.758 1.00 0.00 O ATOM 321 CB ILE A 675 41.732 7.291 -0.782 1.00 0.00 C ATOM 322 CG1 ILE A 675 40.662 7.666 0.245 1.00 0.00 C ATOM 323 CG2 ILE A 675 41.051 6.916 -2.102 1.00 0.00 C ATOM 324 CD1 ILE A 675 40.922 9.078 0.764 1.00 0.00 C ATOM 0 H ILE A 675 40.574 5.326 -0.101 1.00 0.00 H new ATOM 0 HA ILE A 675 43.230 5.728 -1.037 1.00 0.00 H new ATOM 0 HB ILE A 675 42.398 8.140 -0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 675 39.673 7.611 -0.209 1.00 0.00 H new ATOM 0 HG13 ILE A 675 40.673 6.956 1.072 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.467 7.763 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.809 6.655 -2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.392 6.063 -1.942 1.00 0.00 H new ATOM 0 HD11 ILE A 675 40.159 9.343 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 675 41.905 9.118 1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 675 40.889 9.783 -0.067 1.00 0.00 H new ATOM 336 N THR A 676 42.872 6.649 2.067 1.00 0.00 N ATOM 337 CA THR A 676 43.722 7.016 3.232 1.00 0.00 C ATOM 338 C THR A 676 44.842 5.981 3.383 1.00 0.00 C ATOM 339 O THR A 676 45.896 6.259 3.921 1.00 0.00 O ATOM 340 CB THR A 676 42.785 6.992 4.444 1.00 0.00 C ATOM 341 OG1 THR A 676 43.523 7.314 5.615 1.00 0.00 O ATOM 342 CG2 THR A 676 42.167 5.599 4.597 1.00 0.00 C ATOM 0 H THR A 676 41.877 6.535 2.263 1.00 0.00 H new ATOM 0 HA THR A 676 44.193 7.993 3.121 1.00 0.00 H new ATOM 0 HB THR A 676 41.989 7.722 4.299 1.00 0.00 H new ATOM 0 HG1 THR A 676 42.926 7.301 6.392 1.00 0.00 H new ATOM 0 HG21 THR A 676 41.502 5.589 5.461 1.00 0.00 H new ATOM 0 HG22 THR A 676 41.600 5.352 3.699 1.00 0.00 H new ATOM 0 HG23 THR A 676 42.959 4.863 4.740 1.00 0.00 H new ATOM 350 N ASN A 677 44.615 4.787 2.894 1.00 0.00 N ATOM 351 CA ASN A 677 45.653 3.723 2.985 1.00 0.00 C ATOM 352 C ASN A 677 46.752 3.977 1.950 1.00 0.00 C ATOM 353 O ASN A 677 47.924 3.986 2.272 1.00 0.00 O ATOM 354 CB ASN A 677 44.916 2.419 2.677 1.00 0.00 C ATOM 355 CG ASN A 677 45.528 1.280 3.495 1.00 0.00 C ATOM 356 OD1 ASN A 677 46.451 0.627 3.052 1.00 0.00 O ATOM 357 ND2 ASN A 677 45.048 1.013 4.679 1.00 0.00 N ATOM 0 H ASN A 677 43.749 4.506 2.434 1.00 0.00 H new ATOM 0 HA ASN A 677 46.133 3.694 3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.857 2.523 2.914 1.00 0.00 H new ATOM 0 HB3 ASN A 677 44.984 2.193 1.613 1.00 0.00 H new ATOM 0 HD21 ASN A 677 45.448 0.256 5.233 1.00 0.00 H new ATOM 0 HD22 ASN A 677 44.273 1.562 5.051 1.00 0.00 H new ATOM 364 N TRP A 678 46.387 4.191 0.707 1.00 0.00 N ATOM 365 CA TRP A 678 47.444 4.448 -0.312 1.00 0.00 C ATOM 366 C TRP A 678 47.848 5.920 -0.333 1.00 0.00 C ATOM 367 O TRP A 678 48.897 6.275 -0.828 1.00 0.00 O ATOM 368 CB TRP A 678 46.955 3.963 -1.682 1.00 0.00 C ATOM 369 CG TRP A 678 45.575 4.355 -2.062 1.00 0.00 C ATOM 370 CD1 TRP A 678 44.438 3.777 -1.629 1.00 0.00 C ATOM 371 CD2 TRP A 678 45.192 5.331 -3.058 1.00 0.00 C ATOM 372 NE1 TRP A 678 43.367 4.360 -2.292 1.00 0.00 N ATOM 373 CE2 TRP A 678 43.789 5.336 -3.180 1.00 0.00 C ATOM 374 CE3 TRP A 678 45.936 6.216 -3.844 1.00 0.00 C ATOM 375 CZ2 TRP A 678 43.139 6.195 -4.069 1.00 0.00 C ATOM 376 CZ3 TRP A 678 45.293 7.085 -4.740 1.00 0.00 C ATOM 377 CH2 TRP A 678 43.895 7.075 -4.852 1.00 0.00 C ATOM 0 H TRP A 678 45.426 4.198 0.364 1.00 0.00 H new ATOM 0 HA TRP A 678 48.342 3.889 -0.049 1.00 0.00 H new ATOM 0 HB2 TRP A 678 47.639 4.339 -2.443 1.00 0.00 H new ATOM 0 HB3 TRP A 678 47.020 2.875 -1.704 1.00 0.00 H new ATOM 0 HD1 TRP A 678 44.371 2.992 -0.890 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.391 4.102 -2.144 1.00 0.00 H new ATOM 0 HE3 TRP A 678 47.013 6.231 -3.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 42.062 6.180 -4.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 45.877 7.763 -5.345 1.00 0.00 H new ATOM 0 HH2 TRP A 678 43.403 7.745 -5.541 1.00 0.00 H new ATOM 388 N LEU A 679 47.043 6.767 0.228 1.00 0.00 N ATOM 389 CA LEU A 679 47.391 8.222 0.281 1.00 0.00 C ATOM 390 C LEU A 679 48.534 8.458 1.276 1.00 0.00 C ATOM 391 O LEU A 679 49.218 9.456 1.215 1.00 0.00 O ATOM 392 CB LEU A 679 46.135 8.923 0.783 1.00 0.00 C ATOM 393 CG LEU A 679 45.149 9.094 -0.362 1.00 0.00 C ATOM 394 CD1 LEU A 679 43.859 9.693 0.181 1.00 0.00 C ATOM 395 CD2 LEU A 679 45.745 10.036 -1.398 1.00 0.00 C ATOM 0 H LEU A 679 46.151 6.521 0.657 1.00 0.00 H new ATOM 0 HA LEU A 679 47.713 8.592 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 679 45.679 8.342 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 679 46.393 9.896 1.202 1.00 0.00 H new ATOM 0 HG LEU A 679 44.942 8.128 -0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 679 43.146 9.819 -0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 679 43.437 9.027 0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 679 44.070 10.662 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 679 45.042 10.162 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 679 45.943 11.004 -0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 679 46.677 9.617 -1.777 1.00 0.00 H new ATOM 407 N TRP A 680 48.738 7.562 2.198 1.00 0.00 N ATOM 408 CA TRP A 680 49.828 7.751 3.206 1.00 0.00 C ATOM 409 C TRP A 680 51.170 8.114 2.537 1.00 0.00 C ATOM 410 O TRP A 680 52.058 8.657 3.166 1.00 0.00 O ATOM 411 CB TRP A 680 49.922 6.397 3.923 1.00 0.00 C ATOM 412 CG TRP A 680 50.741 5.435 3.117 1.00 0.00 C ATOM 413 CD1 TRP A 680 50.432 5.004 1.873 1.00 0.00 C ATOM 414 CD2 TRP A 680 51.992 4.781 3.478 1.00 0.00 C ATOM 415 NE1 TRP A 680 51.414 4.127 1.447 1.00 0.00 N ATOM 416 CE2 TRP A 680 52.397 3.957 2.401 1.00 0.00 C ATOM 417 CE3 TRP A 680 52.807 4.822 4.623 1.00 0.00 C ATOM 418 CZ2 TRP A 680 53.568 3.201 2.458 1.00 0.00 C ATOM 419 CZ3 TRP A 680 53.987 4.062 4.685 1.00 0.00 C ATOM 420 CH2 TRP A 680 54.366 3.254 3.604 1.00 0.00 C ATOM 0 H TRP A 680 48.198 6.703 2.301 1.00 0.00 H new ATOM 0 HA TRP A 680 49.612 8.574 3.887 1.00 0.00 H new ATOM 0 HB2 TRP A 680 50.370 6.530 4.908 1.00 0.00 H new ATOM 0 HB3 TRP A 680 48.923 5.991 4.080 1.00 0.00 H new ATOM 0 HD1 TRP A 680 49.561 5.296 1.305 1.00 0.00 H new ATOM 0 HE1 TRP A 680 51.412 3.663 0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.524 5.442 5.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 53.856 2.580 1.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 54.605 4.100 5.570 1.00 0.00 H new ATOM 0 HH2 TRP A 680 55.275 2.673 3.657 1.00 0.00 H new ATOM 431 N TYR A 681 51.331 7.788 1.281 1.00 0.00 N ATOM 432 CA TYR A 681 52.624 8.079 0.583 1.00 0.00 C ATOM 433 C TYR A 681 52.554 9.339 -0.300 1.00 0.00 C ATOM 434 O TYR A 681 53.545 9.733 -0.884 1.00 0.00 O ATOM 435 CB TYR A 681 52.911 6.819 -0.251 1.00 0.00 C ATOM 436 CG TYR A 681 52.412 6.972 -1.674 1.00 0.00 C ATOM 437 CD1 TYR A 681 51.111 7.423 -1.923 1.00 0.00 C ATOM 438 CD2 TYR A 681 53.257 6.651 -2.745 1.00 0.00 C ATOM 439 CE1 TYR A 681 50.654 7.555 -3.240 1.00 0.00 C ATOM 440 CE2 TYR A 681 52.801 6.784 -4.062 1.00 0.00 C ATOM 441 CZ TYR A 681 51.499 7.236 -4.309 1.00 0.00 C ATOM 442 OH TYR A 681 51.049 7.365 -5.607 1.00 0.00 O ATOM 0 H TYR A 681 50.623 7.332 0.705 1.00 0.00 H new ATOM 0 HA TYR A 681 53.418 8.294 1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 681 53.983 6.623 -0.259 1.00 0.00 H new ATOM 0 HB3 TYR A 681 52.432 5.957 0.213 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.459 7.670 -1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 681 54.261 6.301 -2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 681 49.650 7.903 -3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 681 53.453 6.538 -4.887 1.00 0.00 H new ATOM 0 HH TYR A 681 51.761 7.104 -6.228 1.00 0.00 H new ATOM 452 N ILE A 682 51.413 9.961 -0.435 1.00 0.00 N ATOM 453 CA ILE A 682 51.327 11.163 -1.313 1.00 0.00 C ATOM 454 C ILE A 682 51.907 12.395 -0.616 1.00 0.00 C ATOM 455 O ILE A 682 52.353 13.331 -1.252 1.00 0.00 O ATOM 456 CB ILE A 682 49.832 11.357 -1.566 1.00 0.00 C ATOM 457 CG1 ILE A 682 49.128 11.704 -0.251 1.00 0.00 C ATOM 458 CG2 ILE A 682 49.229 10.078 -2.150 1.00 0.00 C ATOM 459 CD1 ILE A 682 48.973 13.221 -0.140 1.00 0.00 C ATOM 0 H ILE A 682 50.542 9.691 0.022 1.00 0.00 H new ATOM 0 HA ILE A 682 51.894 11.031 -2.234 1.00 0.00 H new ATOM 0 HB ILE A 682 49.695 12.172 -2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 682 48.150 11.224 -0.212 1.00 0.00 H new ATOM 0 HG13 ILE A 682 49.703 11.324 0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 682 48.164 10.226 -2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 682 49.724 9.840 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 682 49.370 9.256 -1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 682 48.472 13.468 0.796 1.00 0.00 H new ATOM 0 HD12 ILE A 682 49.957 13.690 -0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 682 48.380 13.588 -0.977 1.00 0.00 H new ATOM 471 N LYS A 683 51.903 12.397 0.683 1.00 0.00 N ATOM 472 CA LYS A 683 52.451 13.563 1.436 1.00 0.00 C ATOM 473 C LYS A 683 53.970 13.638 1.262 1.00 0.00 C ATOM 474 O LYS A 683 54.600 12.593 1.270 1.00 0.00 O ATOM 475 CB LYS A 683 52.092 13.297 2.899 1.00 0.00 C ATOM 476 CG LYS A 683 50.748 13.952 3.222 1.00 0.00 C ATOM 477 CD LYS A 683 50.464 13.823 4.721 1.00 0.00 C ATOM 478 CE LYS A 683 49.719 15.068 5.210 1.00 0.00 C ATOM 479 NZ LYS A 683 48.290 14.655 5.285 1.00 0.00 N ATOM 480 OXT LYS A 683 54.477 14.739 1.124 1.00 0.00 O ATOM 0 H LYS A 683 51.543 11.639 1.263 1.00 0.00 H new ATOM 0 HA LYS A 683 52.043 14.510 1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 683 52.039 12.224 3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 683 52.868 13.694 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 683 50.765 15.003 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 683 49.953 13.477 2.648 1.00 0.00 H new ATOM 0 HD2 LYS A 683 49.868 12.931 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 683 51.398 13.707 5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 683 50.088 15.392 6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 683 49.853 15.904 4.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 47.714 15.456 5.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 47.965 14.358 4.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 48.192 13.862 5.951 1.00 0.00 H new TER 494 LYS A 683