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 X(o=0,f=0) USER MOD Single : A 671 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.8!) USER MOD Single : A 674 ASN : amide:sc= -2.5 K(o=-2.5,f=-3.5!) USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= -0.0098 X(o=-0.0098,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 15.015 -8.552 2.413 1.00 0.00 N ATOM 2 CA GLU A 657 15.809 -7.564 3.200 1.00 0.00 C ATOM 3 C GLU A 657 17.084 -7.187 2.442 1.00 0.00 C ATOM 4 O GLU A 657 18.174 -7.585 2.803 1.00 0.00 O ATOM 5 CB GLU A 657 16.153 -8.283 4.506 1.00 0.00 C ATOM 6 CG GLU A 657 15.135 -7.904 5.583 1.00 0.00 C ATOM 7 CD GLU A 657 15.762 -8.088 6.965 1.00 0.00 C ATOM 8 OE1 GLU A 657 16.469 -9.066 7.148 1.00 0.00 O ATOM 9 OE2 GLU A 657 15.524 -7.249 7.819 1.00 0.00 O ATOM 0 HA GLU A 657 15.260 -6.639 3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.149 -9.362 4.351 1.00 0.00 H new ATOM 0 HB3 GLU A 657 17.158 -8.011 4.829 1.00 0.00 H new ATOM 0 HG2 GLU A 657 14.818 -6.870 5.451 1.00 0.00 H new ATOM 0 HG3 GLU A 657 14.244 -8.525 5.491 1.00 0.00 H new ATOM 18 N LYS A 658 16.955 -6.420 1.392 1.00 0.00 N ATOM 19 CA LYS A 658 18.158 -6.015 0.608 1.00 0.00 C ATOM 20 C LYS A 658 17.807 -4.870 -0.347 1.00 0.00 C ATOM 21 O LYS A 658 17.921 -4.997 -1.551 1.00 0.00 O ATOM 22 CB LYS A 658 18.560 -7.266 -0.176 1.00 0.00 C ATOM 23 CG LYS A 658 19.699 -7.982 0.552 1.00 0.00 C ATOM 24 CD LYS A 658 20.630 -8.635 -0.471 1.00 0.00 C ATOM 25 CE LYS A 658 21.688 -7.623 -0.919 1.00 0.00 C ATOM 26 NZ LYS A 658 22.633 -8.404 -1.764 1.00 0.00 N ATOM 0 H LYS A 658 16.068 -6.056 1.043 1.00 0.00 H new ATOM 0 HA LYS A 658 18.966 -5.658 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 658 17.704 -7.933 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 658 18.874 -6.991 -1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 658 20.255 -7.273 1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 658 19.295 -8.738 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 658 21.111 -9.510 -0.034 1.00 0.00 H new ATOM 0 HD3 LYS A 658 20.057 -8.982 -1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 658 21.239 -6.805 -1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 658 22.197 -7.179 -0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 23.388 -7.778 -2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 23.050 -9.172 -1.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 22.121 -8.809 -2.574 1.00 0.00 H new ATOM 40 N ASP A 659 17.383 -3.753 0.182 1.00 0.00 N ATOM 41 CA ASP A 659 17.026 -2.599 -0.695 1.00 0.00 C ATOM 42 C ASP A 659 18.254 -2.136 -1.483 1.00 0.00 C ATOM 43 O ASP A 659 19.279 -2.790 -1.491 1.00 0.00 O ATOM 44 CB ASP A 659 16.558 -1.501 0.262 1.00 0.00 C ATOM 45 CG ASP A 659 15.152 -1.830 0.769 1.00 0.00 C ATOM 46 OD1 ASP A 659 14.914 -2.984 1.087 1.00 0.00 O ATOM 47 OD2 ASP A 659 14.339 -0.924 0.830 1.00 0.00 O ATOM 0 H ASP A 659 17.268 -3.590 1.182 1.00 0.00 H new ATOM 0 HA ASP A 659 16.258 -2.857 -1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 659 17.248 -1.417 1.101 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.556 -0.537 -0.247 1.00 0.00 H new ATOM 52 N LEU A 660 18.159 -1.014 -2.145 1.00 0.00 N ATOM 53 CA LEU A 660 19.324 -0.511 -2.932 1.00 0.00 C ATOM 54 C LEU A 660 20.137 0.470 -2.096 1.00 0.00 C ATOM 55 O LEU A 660 21.331 0.324 -1.924 1.00 0.00 O ATOM 56 CB LEU A 660 18.722 0.199 -4.147 1.00 0.00 C ATOM 57 CG LEU A 660 17.762 -0.747 -4.879 1.00 0.00 C ATOM 58 CD1 LEU A 660 16.315 -0.345 -4.578 1.00 0.00 C ATOM 59 CD2 LEU A 660 18.009 -0.657 -6.388 1.00 0.00 C ATOM 0 H LEU A 660 17.327 -0.424 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 660 19.994 -1.318 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.191 1.096 -3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 660 19.515 0.520 -4.822 1.00 0.00 H new ATOM 0 HG LEU A 660 17.934 -1.769 -4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 660 15.634 -1.018 -5.099 1.00 0.00 H new ATOM 0 HD12 LEU A 660 16.136 -0.407 -3.505 1.00 0.00 H new ATOM 0 HD13 LEU A 660 16.144 0.677 -4.916 1.00 0.00 H new ATOM 0 HD21 LEU A 660 17.327 -1.329 -6.909 1.00 0.00 H new ATOM 0 HD22 LEU A 660 17.838 0.366 -6.724 1.00 0.00 H new ATOM 0 HD23 LEU A 660 19.038 -0.943 -6.606 1.00 0.00 H new ATOM 71 N LEU A 661 19.490 1.471 -1.584 1.00 0.00 N ATOM 72 CA LEU A 661 20.193 2.493 -0.758 1.00 0.00 C ATOM 73 C LEU A 661 20.360 2.015 0.687 1.00 0.00 C ATOM 74 O LEU A 661 20.585 2.802 1.586 1.00 0.00 O ATOM 75 CB LEU A 661 19.281 3.711 -0.810 1.00 0.00 C ATOM 76 CG LEU A 661 19.474 4.488 -2.123 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.348 5.715 -1.861 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.136 3.627 -3.211 1.00 0.00 C ATOM 0 H LEU A 661 18.490 1.631 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 661 21.197 2.700 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.242 3.396 -0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.491 4.364 0.037 1.00 0.00 H new ATOM 0 HG LEU A 661 18.488 4.784 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.487 6.268 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.863 6.357 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.318 5.396 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.253 4.216 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.115 3.294 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.510 2.759 -3.419 1.00 0.00 H new ATOM 90 N ALA A 662 20.260 0.735 0.919 1.00 0.00 N ATOM 91 CA ALA A 662 20.421 0.210 2.299 1.00 0.00 C ATOM 92 C ALA A 662 21.818 0.549 2.808 1.00 0.00 C ATOM 93 O ALA A 662 22.800 -0.052 2.418 1.00 0.00 O ATOM 94 CB ALA A 662 20.243 -1.305 2.179 1.00 0.00 C ATOM 0 H ALA A 662 20.073 0.029 0.207 1.00 0.00 H new ATOM 0 HA ALA A 662 19.704 0.640 2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.349 -1.763 3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.252 -1.525 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.001 -1.708 1.507 1.00 0.00 H new ATOM 100 N LEU A 663 21.905 1.518 3.668 1.00 0.00 N ATOM 101 CA LEU A 663 23.235 1.929 4.209 1.00 0.00 C ATOM 102 C LEU A 663 23.957 0.720 4.802 1.00 0.00 C ATOM 103 O LEU A 663 25.171 0.670 4.856 1.00 0.00 O ATOM 104 CB LEU A 663 22.920 2.958 5.298 1.00 0.00 C ATOM 105 CG LEU A 663 22.071 2.308 6.394 1.00 0.00 C ATOM 106 CD1 LEU A 663 22.982 1.798 7.512 1.00 0.00 C ATOM 107 CD2 LEU A 663 21.099 3.344 6.964 1.00 0.00 C ATOM 0 H LEU A 663 21.111 2.049 4.025 1.00 0.00 H new ATOM 0 HA LEU A 663 23.887 2.341 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.845 3.346 5.724 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.387 3.806 4.867 1.00 0.00 H new ATOM 0 HG LEU A 663 21.511 1.473 5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.377 1.335 8.292 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.677 1.062 7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.542 2.632 7.934 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.493 2.884 7.745 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.661 4.177 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.449 3.710 6.169 1.00 0.00 H new ATOM 119 N ASP A 664 23.215 -0.262 5.224 1.00 0.00 N ATOM 120 CA ASP A 664 23.849 -1.486 5.791 1.00 0.00 C ATOM 121 C ASP A 664 24.592 -2.229 4.680 1.00 0.00 C ATOM 122 O ASP A 664 25.591 -2.882 4.912 1.00 0.00 O ATOM 123 CB ASP A 664 22.690 -2.329 6.323 1.00 0.00 C ATOM 124 CG ASP A 664 21.966 -1.562 7.432 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.451 -1.580 8.551 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.938 -0.971 7.143 1.00 0.00 O ATOM 0 H ASP A 664 22.195 -0.272 5.202 1.00 0.00 H new ATOM 0 HA ASP A 664 24.571 -1.262 6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.996 -2.563 5.516 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.063 -3.278 6.707 1.00 0.00 H new ATOM 131 N SER A 665 24.112 -2.121 3.468 1.00 0.00 N ATOM 132 CA SER A 665 24.783 -2.806 2.326 1.00 0.00 C ATOM 133 C SER A 665 25.771 -1.854 1.649 1.00 0.00 C ATOM 134 O SER A 665 26.736 -2.272 1.040 1.00 0.00 O ATOM 135 CB SER A 665 23.653 -3.178 1.367 1.00 0.00 C ATOM 136 OG SER A 665 24.040 -4.311 0.601 1.00 0.00 O ATOM 0 H SER A 665 23.280 -1.585 3.220 1.00 0.00 H new ATOM 0 HA SER A 665 25.350 -3.681 2.644 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.743 -3.396 1.926 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.429 -2.339 0.708 1.00 0.00 H new ATOM 0 HG SER A 665 23.316 -4.553 -0.014 1.00 0.00 H new ATOM 142 N TRP A 666 25.540 -0.575 1.761 1.00 0.00 N ATOM 143 CA TRP A 666 26.454 0.430 1.146 1.00 0.00 C ATOM 144 C TRP A 666 27.739 0.554 1.965 1.00 0.00 C ATOM 145 O TRP A 666 28.799 0.818 1.432 1.00 0.00 O ATOM 146 CB TRP A 666 25.675 1.740 1.202 1.00 0.00 C ATOM 147 CG TRP A 666 24.927 1.925 -0.070 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.697 1.439 -0.354 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.363 2.646 -1.233 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.356 1.831 -1.640 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.362 2.580 -2.223 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.535 3.344 -1.505 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.525 3.199 -3.463 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.714 3.971 -2.750 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.708 3.898 -3.729 1.00 0.00 C ATOM 0 H TRP A 666 24.744 -0.177 2.260 1.00 0.00 H new ATOM 0 HA TRP A 666 26.746 0.156 0.132 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.984 1.729 2.045 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.357 2.575 1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.084 0.846 0.309 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.475 1.597 -2.098 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.311 3.404 -0.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.747 3.139 -4.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.627 4.510 -2.955 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.848 4.381 -4.685 1.00 0.00 H new ATOM 166 N LYS A 667 27.646 0.386 3.259 1.00 0.00 N ATOM 167 CA LYS A 667 28.864 0.514 4.117 1.00 0.00 C ATOM 168 C LYS A 667 30.025 -0.278 3.504 1.00 0.00 C ATOM 169 O LYS A 667 31.178 0.076 3.653 1.00 0.00 O ATOM 170 CB LYS A 667 28.468 -0.056 5.479 1.00 0.00 C ATOM 171 CG LYS A 667 28.001 1.079 6.393 1.00 0.00 C ATOM 172 CD LYS A 667 27.972 0.590 7.842 1.00 0.00 C ATOM 173 CE LYS A 667 27.617 1.755 8.768 1.00 0.00 C ATOM 174 NZ LYS A 667 26.974 1.122 9.953 1.00 0.00 N ATOM 0 H LYS A 667 26.784 0.167 3.758 1.00 0.00 H new ATOM 0 HA LYS A 667 29.199 1.547 4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.672 -0.791 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.315 -0.573 5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.671 1.934 6.300 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.009 1.417 6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.241 -0.211 7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 667 28.942 0.176 8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 667 28.506 2.317 9.054 1.00 0.00 H new ATOM 0 HE3 LYS A 667 26.941 2.456 8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 26.702 1.858 10.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 26.127 0.600 9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 27.644 0.465 10.402 1.00 0.00 H new ATOM 188 N ASN A 668 29.724 -1.335 2.800 1.00 0.00 N ATOM 189 CA ASN A 668 30.804 -2.137 2.159 1.00 0.00 C ATOM 190 C ASN A 668 31.450 -1.323 1.036 1.00 0.00 C ATOM 191 O ASN A 668 32.656 -1.311 0.888 1.00 0.00 O ATOM 192 CB ASN A 668 30.110 -3.381 1.599 1.00 0.00 C ATOM 193 CG ASN A 668 29.961 -4.425 2.706 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.925 -5.052 3.099 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.785 -4.640 3.231 1.00 0.00 N ATOM 0 H ASN A 668 28.777 -1.678 2.641 1.00 0.00 H new ATOM 0 HA ASN A 668 31.595 -2.406 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 668 29.131 -3.116 1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.689 -3.792 0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.676 -5.334 3.971 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.976 -4.114 2.902 1.00 0.00 H new ATOM 202 N LEU A 669 30.668 -0.629 0.253 1.00 0.00 N ATOM 203 CA LEU A 669 31.244 0.197 -0.847 1.00 0.00 C ATOM 204 C LEU A 669 31.984 1.408 -0.271 1.00 0.00 C ATOM 205 O LEU A 669 33.030 1.787 -0.760 1.00 0.00 O ATOM 206 CB LEU A 669 30.041 0.658 -1.669 1.00 0.00 C ATOM 207 CG LEU A 669 30.461 0.808 -3.135 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.331 0.327 -4.045 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.764 2.278 -3.431 1.00 0.00 C ATOM 0 H LEU A 669 29.651 -0.599 0.328 1.00 0.00 H new ATOM 0 HA LEU A 669 31.962 -0.363 -1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.228 -0.063 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.666 1.607 -1.287 1.00 0.00 H new ATOM 0 HG LEU A 669 31.353 0.208 -3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.632 0.435 -5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.116 -0.721 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.437 0.924 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.063 2.385 -4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.873 2.878 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.573 2.620 -2.785 1.00 0.00 H new ATOM 221 N TRP A 670 31.461 2.033 0.753 1.00 0.00 N ATOM 222 CA TRP A 670 32.161 3.220 1.323 1.00 0.00 C ATOM 223 C TRP A 670 33.510 2.794 1.904 1.00 0.00 C ATOM 224 O TRP A 670 34.459 3.554 1.901 1.00 0.00 O ATOM 225 CB TRP A 670 31.245 3.760 2.418 1.00 0.00 C ATOM 226 CG TRP A 670 30.093 4.525 1.835 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.999 4.884 2.539 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.890 5.034 0.476 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.139 5.583 1.714 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.640 5.702 0.434 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.650 4.987 -0.710 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.167 6.300 -0.734 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.174 5.587 -1.886 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.936 6.244 -1.897 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.775 1.214 1.00 0.00 H new ATOM 0 HA TRP A 670 32.359 3.981 0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.868 2.934 3.021 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.814 4.407 3.085 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.824 4.661 3.581 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.242 5.965 2.015 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.606 4.485 -0.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.211 6.803 -0.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.766 5.542 -2.788 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.578 6.706 -2.805 1.00 0.00 H new ATOM 245 N ASN A 671 33.612 1.592 2.399 1.00 0.00 N ATOM 246 CA ASN A 671 34.908 1.131 2.976 1.00 0.00 C ATOM 247 C ASN A 671 35.859 0.689 1.858 1.00 0.00 C ATOM 248 O ASN A 671 37.064 0.698 2.012 1.00 0.00 O ATOM 249 CB ASN A 671 34.544 -0.058 3.866 1.00 0.00 C ATOM 250 CG ASN A 671 34.196 0.442 5.269 1.00 0.00 C ATOM 251 OD1 ASN A 671 34.715 1.446 5.714 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.334 -0.221 5.990 1.00 0.00 N ATOM 0 H ASN A 671 32.855 0.909 2.429 1.00 0.00 H new ATOM 0 HA ASN A 671 35.415 1.919 3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.698 -0.598 3.441 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.378 -0.758 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 671 33.096 0.104 6.927 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.898 -1.064 5.616 1.00 0.00 H new ATOM 259 N TRP A 672 35.315 0.285 0.738 1.00 0.00 N ATOM 260 CA TRP A 672 36.163 -0.182 -0.403 1.00 0.00 C ATOM 261 C TRP A 672 37.260 0.839 -0.718 1.00 0.00 C ATOM 262 O TRP A 672 38.437 0.537 -0.670 1.00 0.00 O ATOM 263 CB TRP A 672 35.192 -0.273 -1.579 1.00 0.00 C ATOM 264 CG TRP A 672 34.881 -1.696 -1.891 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.677 -2.679 -0.985 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.723 -2.305 -3.197 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.407 -3.856 -1.660 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.425 -3.674 -3.030 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.812 -1.795 -4.500 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.223 -4.516 -4.124 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.609 -2.635 -5.607 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.315 -3.994 -5.419 1.00 0.00 C ATOM 0 H TRP A 672 34.310 0.258 0.563 1.00 0.00 H new ATOM 0 HA TRP A 672 36.662 -1.126 -0.184 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.273 0.262 -1.341 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.626 0.211 -2.454 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.718 -2.564 0.088 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.218 -4.748 -1.203 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.038 -0.750 -4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.998 -5.561 -3.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.679 -2.233 -6.607 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.160 -4.637 -6.273 1.00 0.00 H new ATOM 283 N PHE A 673 36.877 2.043 -1.043 1.00 0.00 N ATOM 284 CA PHE A 673 37.890 3.092 -1.367 1.00 0.00 C ATOM 285 C PHE A 673 38.790 3.354 -0.158 1.00 0.00 C ATOM 286 O PHE A 673 38.532 4.233 0.640 1.00 0.00 O ATOM 287 CB PHE A 673 37.075 4.340 -1.710 1.00 0.00 C ATOM 288 CG PHE A 673 36.233 4.073 -2.934 1.00 0.00 C ATOM 289 CD1 PHE A 673 36.835 4.008 -4.196 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.851 3.890 -2.806 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.054 3.760 -5.332 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.070 3.642 -3.942 1.00 0.00 C ATOM 293 CZ PHE A 673 34.671 3.577 -5.204 1.00 0.00 C ATOM 0 H PHE A 673 35.905 2.348 -1.099 1.00 0.00 H new ATOM 0 HA PHE A 673 38.543 2.793 -2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.437 4.613 -0.869 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.741 5.184 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 673 37.901 4.149 -4.294 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.387 3.940 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.518 3.710 -6.306 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.004 3.501 -3.844 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.068 3.386 -6.080 1.00 0.00 H new ATOM 303 N ASN A 674 39.847 2.598 -0.019 1.00 0.00 N ATOM 304 CA ASN A 674 40.768 2.802 1.137 1.00 0.00 C ATOM 305 C ASN A 674 42.088 3.412 0.658 1.00 0.00 C ATOM 306 O ASN A 674 43.064 2.717 0.453 1.00 0.00 O ATOM 307 CB ASN A 674 41.000 1.405 1.710 1.00 0.00 C ATOM 308 CG ASN A 674 39.756 0.956 2.481 1.00 0.00 C ATOM 309 OD1 ASN A 674 39.089 1.760 3.101 1.00 0.00 O ATOM 310 ND2 ASN A 674 39.415 -0.303 2.469 1.00 0.00 N ATOM 0 H ASN A 674 40.112 1.847 -0.657 1.00 0.00 H new ATOM 0 HA ASN A 674 40.354 3.483 1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 674 41.216 0.702 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 674 41.868 1.411 2.370 1.00 0.00 H new ATOM 0 HD21 ASN A 674 38.588 -0.612 2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 674 39.975 -0.978 1.948 1.00 0.00 H new ATOM 317 N ILE A 675 42.123 4.706 0.472 1.00 0.00 N ATOM 318 CA ILE A 675 43.387 5.365 -0.002 1.00 0.00 C ATOM 319 C ILE A 675 44.535 4.987 0.920 1.00 0.00 C ATOM 320 O ILE A 675 45.634 4.748 0.477 1.00 0.00 O ATOM 321 CB ILE A 675 43.157 6.893 0.042 1.00 0.00 C ATOM 322 CG1 ILE A 675 41.669 7.262 -0.119 1.00 0.00 C ATOM 323 CG2 ILE A 675 43.951 7.560 -1.083 1.00 0.00 C ATOM 324 CD1 ILE A 675 41.077 6.578 -1.356 1.00 0.00 C ATOM 0 H ILE A 675 41.337 5.337 0.626 1.00 0.00 H new ATOM 0 HA ILE A 675 43.637 5.045 -1.013 1.00 0.00 H new ATOM 0 HB ILE A 675 43.491 7.245 1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 675 41.115 6.961 0.770 1.00 0.00 H new ATOM 0 HG13 ILE A 675 41.564 8.343 -0.209 1.00 0.00 H new ATOM 0 HG21 ILE A 675 43.790 8.638 -1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 675 45.012 7.348 -0.954 1.00 0.00 H new ATOM 0 HG23 ILE A 675 43.617 7.170 -2.045 1.00 0.00 H new ATOM 0 HD11 ILE A 675 40.026 6.850 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 675 41.620 6.900 -2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 675 41.164 5.497 -1.250 1.00 0.00 H new ATOM 336 N THR A 676 44.288 4.913 2.197 1.00 0.00 N ATOM 337 CA THR A 676 45.381 4.530 3.129 1.00 0.00 C ATOM 338 C THR A 676 45.989 3.198 2.676 1.00 0.00 C ATOM 339 O THR A 676 47.142 2.907 2.932 1.00 0.00 O ATOM 340 CB THR A 676 44.700 4.386 4.489 1.00 0.00 C ATOM 341 OG1 THR A 676 44.140 5.633 4.871 1.00 0.00 O ATOM 342 CG2 THR A 676 45.728 3.947 5.527 1.00 0.00 C ATOM 0 H THR A 676 43.385 5.099 2.632 1.00 0.00 H new ATOM 0 HA THR A 676 46.191 5.259 3.162 1.00 0.00 H new ATOM 0 HB THR A 676 43.909 3.639 4.424 1.00 0.00 H new ATOM 0 HG1 THR A 676 43.701 5.541 5.743 1.00 0.00 H new ATOM 0 HG21 THR A 676 45.243 3.844 6.498 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.157 2.989 5.232 1.00 0.00 H new ATOM 0 HG23 THR A 676 46.519 4.694 5.594 1.00 0.00 H new ATOM 350 N ASN A 677 45.218 2.396 1.985 1.00 0.00 N ATOM 351 CA ASN A 677 45.739 1.090 1.491 1.00 0.00 C ATOM 352 C ASN A 677 46.697 1.332 0.321 1.00 0.00 C ATOM 353 O ASN A 677 47.804 0.830 0.303 1.00 0.00 O ATOM 354 CB ASN A 677 44.504 0.315 1.027 1.00 0.00 C ATOM 355 CG ASN A 677 44.735 -1.183 1.228 1.00 0.00 C ATOM 356 OD1 ASN A 677 44.847 -1.926 0.274 1.00 0.00 O ATOM 357 ND2 ASN A 677 44.813 -1.662 2.441 1.00 0.00 N ATOM 0 H ASN A 677 44.247 2.593 1.742 1.00 0.00 H new ATOM 0 HA ASN A 677 46.290 0.542 2.255 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.627 0.637 1.589 1.00 0.00 H new ATOM 0 HB3 ASN A 677 44.304 0.525 -0.024 1.00 0.00 H new ATOM 0 HD21 ASN A 677 44.968 -2.660 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 677 44.719 -1.038 3.243 1.00 0.00 H new ATOM 364 N TRP A 678 46.285 2.111 -0.649 1.00 0.00 N ATOM 365 CA TRP A 678 47.207 2.376 -1.789 1.00 0.00 C ATOM 366 C TRP A 678 48.131 3.552 -1.491 1.00 0.00 C ATOM 367 O TRP A 678 49.169 3.711 -2.104 1.00 0.00 O ATOM 368 CB TRP A 678 46.386 2.587 -3.067 1.00 0.00 C ATOM 369 CG TRP A 678 45.173 3.436 -2.943 1.00 0.00 C ATOM 370 CD1 TRP A 678 43.998 3.078 -2.390 1.00 0.00 C ATOM 371 CD2 TRP A 678 44.981 4.749 -3.515 1.00 0.00 C ATOM 372 NE1 TRP A 678 43.092 4.112 -2.571 1.00 0.00 N ATOM 373 CE2 TRP A 678 43.662 5.173 -3.257 1.00 0.00 C ATOM 374 CE3 TRP A 678 45.837 5.605 -4.214 1.00 0.00 C ATOM 375 CZ2 TRP A 678 43.203 6.419 -3.692 1.00 0.00 C ATOM 376 CZ3 TRP A 678 45.386 6.859 -4.653 1.00 0.00 C ATOM 377 CH2 TRP A 678 44.069 7.266 -4.392 1.00 0.00 C ATOM 0 H TRP A 678 45.372 2.564 -0.699 1.00 0.00 H new ATOM 0 HA TRP A 678 47.855 1.512 -1.939 1.00 0.00 H new ATOM 0 HB2 TRP A 678 47.037 3.030 -3.821 1.00 0.00 H new ATOM 0 HB3 TRP A 678 46.082 1.610 -3.442 1.00 0.00 H new ATOM 0 HD1 TRP A 678 43.796 2.143 -1.890 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.127 4.094 -2.241 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.853 5.299 -4.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 42.188 6.726 -3.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.055 7.513 -5.193 1.00 0.00 H new ATOM 0 HH2 TRP A 678 43.724 8.232 -4.731 1.00 0.00 H new ATOM 388 N LEU A 679 47.787 4.347 -0.525 1.00 0.00 N ATOM 389 CA LEU A 679 48.664 5.491 -0.135 1.00 0.00 C ATOM 390 C LEU A 679 49.924 4.953 0.548 1.00 0.00 C ATOM 391 O LEU A 679 50.960 5.589 0.544 1.00 0.00 O ATOM 392 CB LEU A 679 47.854 6.315 0.866 1.00 0.00 C ATOM 393 CG LEU A 679 46.900 7.253 0.134 1.00 0.00 C ATOM 394 CD1 LEU A 679 46.169 8.111 1.163 1.00 0.00 C ATOM 395 CD2 LEU A 679 47.690 8.159 -0.807 1.00 0.00 C ATOM 0 H LEU A 679 46.929 4.257 0.020 1.00 0.00 H new ATOM 0 HA LEU A 679 48.966 6.085 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 679 47.290 5.651 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 679 48.527 6.892 1.500 1.00 0.00 H new ATOM 0 HG LEU A 679 46.184 6.670 -0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 679 45.483 8.787 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 679 45.607 7.468 1.840 1.00 0.00 H new ATOM 0 HD13 LEU A 679 46.894 8.692 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 679 47.005 8.828 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 679 48.404 8.748 -0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 679 48.226 7.549 -1.535 1.00 0.00 H new ATOM 407 N TRP A 680 49.844 3.791 1.142 1.00 0.00 N ATOM 408 CA TRP A 680 51.034 3.210 1.836 1.00 0.00 C ATOM 409 C TRP A 680 52.254 3.207 0.908 1.00 0.00 C ATOM 410 O TRP A 680 53.385 3.182 1.351 1.00 0.00 O ATOM 411 CB TRP A 680 50.626 1.775 2.176 1.00 0.00 C ATOM 412 CG TRP A 680 50.262 1.688 3.623 1.00 0.00 C ATOM 413 CD1 TRP A 680 49.061 1.290 4.100 1.00 0.00 C ATOM 414 CD2 TRP A 680 51.082 2.001 4.787 1.00 0.00 C ATOM 415 NE1 TRP A 680 49.091 1.337 5.483 1.00 0.00 N ATOM 416 CE2 TRP A 680 50.315 1.770 5.953 1.00 0.00 C ATOM 417 CE3 TRP A 680 52.403 2.457 4.940 1.00 0.00 C ATOM 418 CZ2 TRP A 680 50.841 1.984 7.228 1.00 0.00 C ATOM 419 CZ3 TRP A 680 52.935 2.674 6.223 1.00 0.00 C ATOM 420 CH2 TRP A 680 52.155 2.438 7.364 1.00 0.00 C ATOM 0 H TRP A 680 49.002 3.216 1.177 1.00 0.00 H new ATOM 0 HA TRP A 680 51.312 3.785 2.719 1.00 0.00 H new ATOM 0 HB2 TRP A 680 49.781 1.470 1.559 1.00 0.00 H new ATOM 0 HB3 TRP A 680 51.445 1.091 1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 680 48.216 0.985 3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 680 48.305 1.083 6.082 1.00 0.00 H new ATOM 0 HE3 TRP A 680 53.012 2.642 4.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 50.236 1.800 8.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.951 3.025 6.330 1.00 0.00 H new ATOM 0 HH2 TRP A 680 52.570 2.607 8.347 1.00 0.00 H new ATOM 431 N TYR A 681 52.024 3.226 -0.378 1.00 0.00 N ATOM 432 CA TYR A 681 53.157 3.216 -1.345 1.00 0.00 C ATOM 433 C TYR A 681 53.504 4.650 -1.776 1.00 0.00 C ATOM 434 O TYR A 681 54.625 4.928 -2.156 1.00 0.00 O ATOM 435 CB TYR A 681 52.646 2.363 -2.520 1.00 0.00 C ATOM 436 CG TYR A 681 53.030 2.978 -3.848 1.00 0.00 C ATOM 437 CD1 TYR A 681 54.379 3.132 -4.189 1.00 0.00 C ATOM 438 CD2 TYR A 681 52.032 3.392 -4.737 1.00 0.00 C ATOM 439 CE1 TYR A 681 54.729 3.701 -5.419 1.00 0.00 C ATOM 440 CE2 TYR A 681 52.381 3.960 -5.968 1.00 0.00 C ATOM 441 CZ TYR A 681 53.729 4.115 -6.309 1.00 0.00 C ATOM 442 OH TYR A 681 54.075 4.675 -7.522 1.00 0.00 O ATOM 0 H TYR A 681 51.096 3.248 -0.801 1.00 0.00 H new ATOM 0 HA TYR A 681 54.077 2.807 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 681 53.059 1.357 -2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 681 51.562 2.268 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 681 55.149 2.812 -3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 681 50.991 3.273 -4.473 1.00 0.00 H new ATOM 0 HE1 TYR A 681 55.770 3.821 -5.682 1.00 0.00 H new ATOM 0 HE2 TYR A 681 51.610 4.278 -6.654 1.00 0.00 H new ATOM 0 HH TYR A 681 53.263 4.906 -8.019 1.00 0.00 H new ATOM 452 N ILE A 682 52.568 5.564 -1.719 1.00 0.00 N ATOM 453 CA ILE A 682 52.895 6.958 -2.130 1.00 0.00 C ATOM 454 C ILE A 682 52.603 7.946 -1.000 1.00 0.00 C ATOM 455 O ILE A 682 53.479 8.317 -0.243 1.00 0.00 O ATOM 456 CB ILE A 682 52.035 7.259 -3.364 1.00 0.00 C ATOM 457 CG1 ILE A 682 50.782 6.372 -3.384 1.00 0.00 C ATOM 458 CG2 ILE A 682 52.851 7.009 -4.632 1.00 0.00 C ATOM 459 CD1 ILE A 682 49.772 6.940 -4.383 1.00 0.00 C ATOM 0 H ILE A 682 51.608 5.407 -1.411 1.00 0.00 H new ATOM 0 HA ILE A 682 53.956 7.060 -2.360 1.00 0.00 H new ATOM 0 HB ILE A 682 51.725 8.303 -3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 682 51.049 5.352 -3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.339 6.327 -2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 682 52.238 7.223 -5.507 1.00 0.00 H new ATOM 0 HG22 ILE A 682 53.727 7.658 -4.635 1.00 0.00 H new ATOM 0 HG23 ILE A 682 53.171 5.967 -4.659 1.00 0.00 H new ATOM 0 HD11 ILE A 682 48.882 6.311 -4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 682 49.496 7.952 -4.086 1.00 0.00 H new ATOM 0 HD13 ILE A 682 50.217 6.962 -5.378 1.00 0.00 H new ATOM 471 N LYS A 683 51.381 8.374 -0.885 1.00 0.00 N ATOM 472 CA LYS A 683 51.021 9.343 0.192 1.00 0.00 C ATOM 473 C LYS A 683 50.334 8.615 1.353 1.00 0.00 C ATOM 474 O LYS A 683 50.924 7.681 1.871 1.00 0.00 O ATOM 475 CB LYS A 683 50.062 10.331 -0.474 1.00 0.00 C ATOM 476 CG LYS A 683 50.859 11.502 -1.055 1.00 0.00 C ATOM 477 CD LYS A 683 51.382 11.124 -2.442 1.00 0.00 C ATOM 478 CE LYS A 683 52.519 12.071 -2.835 1.00 0.00 C ATOM 479 NZ LYS A 683 53.556 11.193 -3.448 1.00 0.00 N ATOM 480 OXT LYS A 683 49.234 9.006 1.707 1.00 0.00 O ATOM 0 H LYS A 683 50.609 8.096 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 683 51.894 9.844 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 683 49.500 9.833 -1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 683 49.336 10.696 0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 683 50.228 12.388 -1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 683 51.691 11.752 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 683 51.737 10.093 -2.440 1.00 0.00 H new ATOM 0 HD3 LYS A 683 50.577 11.182 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 683 52.176 12.829 -3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 683 52.912 12.599 -1.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 54.369 11.770 -3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 53.868 10.486 -2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 53.155 10.709 -4.277 1.00 0.00 H new TER 494 LYS A 683