USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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 GLN : amide:sc= -0.114 X(o=-0.11,f=0) 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 676 THR OG1 : rot 180:sc= 0.192 USER MOD Single : A 677 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.026) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ -104:sc= -0.0306 (180deg=-0.276) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 12.770 11.789 -3.225 1.00 0.00 N ATOM 2 CA GLU A 657 13.732 10.653 -3.130 1.00 0.00 C ATOM 3 C GLU A 657 14.856 10.826 -4.156 1.00 0.00 C ATOM 4 O GLU A 657 14.848 11.748 -4.948 1.00 0.00 O ATOM 5 CB GLU A 657 12.905 9.406 -3.445 1.00 0.00 C ATOM 6 CG GLU A 657 12.143 8.967 -2.192 1.00 0.00 C ATOM 7 CD GLU A 657 12.966 7.924 -1.433 1.00 0.00 C ATOM 8 OE1 GLU A 657 14.130 8.186 -1.179 1.00 0.00 O ATOM 9 OE2 GLU A 657 12.418 6.880 -1.118 1.00 0.00 O ATOM 0 HA GLU A 657 14.204 10.591 -2.149 1.00 0.00 H new ATOM 0 HB2 GLU A 657 12.205 9.616 -4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 657 13.556 8.602 -3.788 1.00 0.00 H new ATOM 0 HG2 GLU A 657 11.948 9.828 -1.552 1.00 0.00 H new ATOM 0 HG3 GLU A 657 11.175 8.550 -2.470 1.00 0.00 H new ATOM 18 N GLN A 658 15.821 9.946 -4.147 1.00 0.00 N ATOM 19 CA GLN A 658 16.946 10.060 -5.122 1.00 0.00 C ATOM 20 C GLN A 658 17.529 8.676 -5.424 1.00 0.00 C ATOM 21 O GLN A 658 17.965 7.969 -4.536 1.00 0.00 O ATOM 22 CB GLN A 658 17.987 10.944 -4.429 1.00 0.00 C ATOM 23 CG GLN A 658 18.443 10.282 -3.125 1.00 0.00 C ATOM 24 CD GLN A 658 18.838 11.361 -2.116 1.00 0.00 C ATOM 25 OE1 GLN A 658 19.978 11.432 -1.700 1.00 0.00 O ATOM 26 NE2 GLN A 658 17.938 12.209 -1.700 1.00 0.00 N ATOM 0 H GLN A 658 15.880 9.153 -3.508 1.00 0.00 H new ATOM 0 HA GLN A 658 16.624 10.482 -6.074 1.00 0.00 H new ATOM 0 HB2 GLN A 658 18.842 11.099 -5.087 1.00 0.00 H new ATOM 0 HB3 GLN A 658 17.563 11.926 -4.220 1.00 0.00 H new ATOM 0 HG2 GLN A 658 17.642 9.665 -2.719 1.00 0.00 H new ATOM 0 HG3 GLN A 658 19.288 9.621 -3.316 1.00 0.00 H new ATOM 0 HE21 GLN A 658 16.981 12.150 -2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 658 18.191 12.931 -1.026 1.00 0.00 H new ATOM 35 N GLU A 659 17.540 8.287 -6.671 1.00 0.00 N ATOM 36 CA GLU A 659 18.095 6.953 -7.034 1.00 0.00 C ATOM 37 C GLU A 659 19.548 7.097 -7.506 1.00 0.00 C ATOM 38 O GLU A 659 20.273 7.958 -7.048 1.00 0.00 O ATOM 39 CB GLU A 659 17.198 6.453 -8.168 1.00 0.00 C ATOM 40 CG GLU A 659 17.032 4.936 -8.057 1.00 0.00 C ATOM 41 CD GLU A 659 16.944 4.327 -9.457 1.00 0.00 C ATOM 42 OE1 GLU A 659 17.963 4.278 -10.126 1.00 0.00 O ATOM 43 OE2 GLU A 659 15.859 3.919 -9.837 1.00 0.00 O ATOM 0 H GLU A 659 17.188 8.837 -7.454 1.00 0.00 H new ATOM 0 HA GLU A 659 18.108 6.260 -6.192 1.00 0.00 H new ATOM 0 HB2 GLU A 659 16.224 6.941 -8.118 1.00 0.00 H new ATOM 0 HB3 GLU A 659 17.635 6.712 -9.132 1.00 0.00 H new ATOM 0 HG2 GLU A 659 17.874 4.506 -7.515 1.00 0.00 H new ATOM 0 HG3 GLU A 659 16.133 4.699 -7.489 1.00 0.00 H new ATOM 50 N LEU A 660 19.977 6.261 -8.414 1.00 0.00 N ATOM 51 CA LEU A 660 21.381 6.349 -8.913 1.00 0.00 C ATOM 52 C LEU A 660 21.454 7.226 -10.165 1.00 0.00 C ATOM 53 O LEU A 660 22.430 7.209 -10.890 1.00 0.00 O ATOM 54 CB LEU A 660 21.779 4.909 -9.238 1.00 0.00 C ATOM 55 CG LEU A 660 22.363 4.244 -7.990 1.00 0.00 C ATOM 56 CD1 LEU A 660 22.031 2.751 -8.004 1.00 0.00 C ATOM 57 CD2 LEU A 660 23.882 4.430 -7.979 1.00 0.00 C ATOM 0 H LEU A 660 19.415 5.520 -8.832 1.00 0.00 H new ATOM 0 HA LEU A 660 22.048 6.800 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 660 20.910 4.351 -9.587 1.00 0.00 H new ATOM 0 HB3 LEU A 660 22.511 4.897 -10.045 1.00 0.00 H new ATOM 0 HG LEU A 660 21.934 4.702 -7.099 1.00 0.00 H new ATOM 0 HD11 LEU A 660 22.447 2.277 -7.115 1.00 0.00 H new ATOM 0 HD12 LEU A 660 20.949 2.619 -8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 660 22.460 2.291 -8.894 1.00 0.00 H new ATOM 0 HD21 LEU A 660 24.300 3.957 -7.090 1.00 0.00 H new ATOM 0 HD22 LEU A 660 24.311 3.972 -8.870 1.00 0.00 H new ATOM 0 HD23 LEU A 660 24.118 5.494 -7.969 1.00 0.00 H new ATOM 69 N LEU A 661 20.430 7.990 -10.423 1.00 0.00 N ATOM 70 CA LEU A 661 20.435 8.872 -11.629 1.00 0.00 C ATOM 71 C LEU A 661 20.941 10.263 -11.266 1.00 0.00 C ATOM 72 O LEU A 661 21.255 11.072 -12.117 1.00 0.00 O ATOM 73 CB LEU A 661 18.977 8.942 -12.092 1.00 0.00 C ATOM 74 CG LEU A 661 18.312 7.567 -11.970 1.00 0.00 C ATOM 75 CD1 LEU A 661 16.883 7.651 -12.501 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.104 6.541 -12.784 1.00 0.00 C ATOM 0 H LEU A 661 19.587 8.044 -9.851 1.00 0.00 H new ATOM 0 HA LEU A 661 21.090 8.485 -12.410 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.433 9.671 -11.492 1.00 0.00 H new ATOM 0 HB3 LEU A 661 18.933 9.284 -13.126 1.00 0.00 H new ATOM 0 HG LEU A 661 18.295 7.260 -10.924 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.405 6.675 -12.416 1.00 0.00 H new ATOM 0 HD12 LEU A 661 16.321 8.382 -11.919 1.00 0.00 H new ATOM 0 HD13 LEU A 661 16.901 7.957 -13.547 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.630 5.563 -12.697 1.00 0.00 H new ATOM 0 HD22 LEU A 661 19.122 6.843 -13.831 1.00 0.00 H new ATOM 0 HD23 LEU A 661 20.124 6.485 -12.405 1.00 0.00 H new ATOM 88 N GLU A 662 21.016 10.533 -10.006 1.00 0.00 N ATOM 89 CA GLU A 662 21.499 11.867 -9.543 1.00 0.00 C ATOM 90 C GLU A 662 23.030 11.922 -9.589 1.00 0.00 C ATOM 91 O GLU A 662 23.702 10.945 -9.323 1.00 0.00 O ATOM 92 CB GLU A 662 20.999 11.992 -8.104 1.00 0.00 C ATOM 93 CG GLU A 662 19.503 12.311 -8.111 1.00 0.00 C ATOM 94 CD GLU A 662 19.164 13.201 -6.915 1.00 0.00 C ATOM 95 OE1 GLU A 662 19.743 12.991 -5.862 1.00 0.00 O ATOM 96 OE2 GLU A 662 18.330 14.078 -7.071 1.00 0.00 O ATOM 0 H GLU A 662 20.762 9.885 -9.260 1.00 0.00 H new ATOM 0 HA GLU A 662 21.135 12.679 -10.172 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.181 11.064 -7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 662 21.547 12.778 -7.584 1.00 0.00 H new ATOM 0 HG2 GLU A 662 19.232 12.813 -9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 662 18.924 11.389 -8.067 1.00 0.00 H new ATOM 103 N LEU A 663 23.584 13.057 -9.927 1.00 0.00 N ATOM 104 CA LEU A 663 25.071 13.177 -9.995 1.00 0.00 C ATOM 105 C LEU A 663 25.704 12.787 -8.658 1.00 0.00 C ATOM 106 O LEU A 663 26.782 12.231 -8.608 1.00 0.00 O ATOM 107 CB LEU A 663 25.339 14.649 -10.304 1.00 0.00 C ATOM 108 CG LEU A 663 25.369 14.848 -11.818 1.00 0.00 C ATOM 109 CD1 LEU A 663 25.197 16.331 -12.141 1.00 0.00 C ATOM 110 CD2 LEU A 663 26.711 14.358 -12.369 1.00 0.00 C ATOM 0 H LEU A 663 23.070 13.907 -10.159 1.00 0.00 H new ATOM 0 HA LEU A 663 25.499 12.516 -10.749 1.00 0.00 H new ATOM 0 HB2 LEU A 663 24.564 15.273 -9.859 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.288 14.958 -9.866 1.00 0.00 H new ATOM 0 HG LEU A 663 24.558 14.281 -12.276 1.00 0.00 H new ATOM 0 HD11 LEU A 663 25.218 16.473 -13.222 1.00 0.00 H new ATOM 0 HD12 LEU A 663 24.242 16.681 -11.748 1.00 0.00 H new ATOM 0 HD13 LEU A 663 26.007 16.899 -11.684 1.00 0.00 H new ATOM 0 HD21 LEU A 663 26.734 14.499 -13.450 1.00 0.00 H new ATOM 0 HD22 LEU A 663 27.521 14.926 -11.911 1.00 0.00 H new ATOM 0 HD23 LEU A 663 26.834 13.300 -12.139 1.00 0.00 H new ATOM 122 N ASP A 664 25.036 13.078 -7.579 1.00 0.00 N ATOM 123 CA ASP A 664 25.584 12.732 -6.233 1.00 0.00 C ATOM 124 C ASP A 664 25.846 11.226 -6.139 1.00 0.00 C ATOM 125 O ASP A 664 26.933 10.797 -5.803 1.00 0.00 O ATOM 126 CB ASP A 664 24.498 13.150 -5.241 1.00 0.00 C ATOM 127 CG ASP A 664 24.550 14.665 -5.036 1.00 0.00 C ATOM 128 OD1 ASP A 664 25.448 15.120 -4.347 1.00 0.00 O ATOM 129 OD2 ASP A 664 23.690 15.346 -5.572 1.00 0.00 O ATOM 0 H ASP A 664 24.128 13.543 -7.568 1.00 0.00 H new ATOM 0 HA ASP A 664 26.532 13.232 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.517 12.856 -5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.643 12.638 -4.290 1.00 0.00 H new ATOM 134 N LYS A 665 24.860 10.421 -6.435 1.00 0.00 N ATOM 135 CA LYS A 665 25.055 8.942 -6.365 1.00 0.00 C ATOM 136 C LYS A 665 26.183 8.516 -7.309 1.00 0.00 C ATOM 137 O LYS A 665 26.904 7.574 -7.047 1.00 0.00 O ATOM 138 CB LYS A 665 23.721 8.341 -6.812 1.00 0.00 C ATOM 139 CG LYS A 665 22.856 8.038 -5.584 1.00 0.00 C ATOM 140 CD LYS A 665 22.547 6.539 -5.526 1.00 0.00 C ATOM 141 CE LYS A 665 22.664 6.048 -4.080 1.00 0.00 C ATOM 142 NZ LYS A 665 24.092 5.653 -3.924 1.00 0.00 N ATOM 0 H LYS A 665 23.929 10.723 -6.722 1.00 0.00 H new ATOM 0 HA LYS A 665 25.333 8.608 -5.365 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.201 9.035 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.895 7.428 -7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.375 8.347 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 665 21.928 8.609 -5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.543 6.349 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 665 23.238 5.990 -6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.391 6.832 -3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.998 5.205 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 24.252 5.305 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 24.321 4.901 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.701 6.477 -4.101 1.00 0.00 H new ATOM 156 N TRP A 666 26.340 9.209 -8.405 1.00 0.00 N ATOM 157 CA TRP A 666 27.420 8.859 -9.373 1.00 0.00 C ATOM 158 C TRP A 666 28.730 9.552 -8.990 1.00 0.00 C ATOM 159 O TRP A 666 29.790 9.200 -9.470 1.00 0.00 O ATOM 160 CB TRP A 666 26.919 9.382 -10.720 1.00 0.00 C ATOM 161 CG TRP A 666 26.276 8.267 -11.479 1.00 0.00 C ATOM 162 CD1 TRP A 666 24.943 8.082 -11.615 1.00 0.00 C ATOM 163 CD2 TRP A 666 26.917 7.183 -12.205 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.727 6.949 -12.380 1.00 0.00 N ATOM 165 CE2 TRP A 666 25.915 6.361 -12.768 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.260 6.840 -12.426 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.235 5.234 -13.526 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.589 5.707 -13.188 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.577 4.905 -13.737 1.00 0.00 C ATOM 0 H TRP A 666 25.764 10.007 -8.673 1.00 0.00 H new ATOM 0 HA TRP A 666 27.624 7.788 -9.392 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.204 10.190 -10.565 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.749 9.795 -11.293 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.174 8.714 -11.196 1.00 0.00 H new ATOM 0 HE1 TRP A 666 23.804 6.592 -12.627 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.046 7.451 -12.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.452 4.621 -13.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.626 5.452 -13.352 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.835 4.034 -14.322 1.00 0.00 H new ATOM 180 N ALA A 667 28.666 10.556 -8.157 1.00 0.00 N ATOM 181 CA ALA A 667 29.913 11.286 -7.783 1.00 0.00 C ATOM 182 C ALA A 667 30.853 10.398 -6.968 1.00 0.00 C ATOM 183 O ALA A 667 32.059 10.470 -7.105 1.00 0.00 O ATOM 184 CB ALA A 667 29.446 12.479 -6.957 1.00 0.00 C ATOM 0 H ALA A 667 27.811 10.901 -7.722 1.00 0.00 H new ATOM 0 HA ALA A 667 30.476 11.593 -8.664 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.310 13.066 -6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.783 13.101 -7.559 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.910 12.124 -6.076 1.00 0.00 H new ATOM 190 N SER A 668 30.318 9.568 -6.114 1.00 0.00 N ATOM 191 CA SER A 668 31.196 8.690 -5.289 1.00 0.00 C ATOM 192 C SER A 668 31.944 7.704 -6.186 1.00 0.00 C ATOM 193 O SER A 668 32.956 7.154 -5.801 1.00 0.00 O ATOM 194 CB SER A 668 30.258 7.957 -4.331 1.00 0.00 C ATOM 195 OG SER A 668 29.402 7.101 -5.075 1.00 0.00 O ATOM 0 H SER A 668 29.317 9.460 -5.952 1.00 0.00 H new ATOM 0 HA SER A 668 31.951 9.257 -4.745 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.835 7.377 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.668 8.675 -3.761 1.00 0.00 H new ATOM 0 HG SER A 668 28.800 6.628 -4.463 1.00 0.00 H new ATOM 201 N LEU A 669 31.469 7.487 -7.382 1.00 0.00 N ATOM 202 CA LEU A 669 32.166 6.548 -8.299 1.00 0.00 C ATOM 203 C LEU A 669 33.411 7.215 -8.880 1.00 0.00 C ATOM 204 O LEU A 669 34.472 6.628 -8.948 1.00 0.00 O ATOM 205 CB LEU A 669 31.145 6.256 -9.390 1.00 0.00 C ATOM 206 CG LEU A 669 30.219 5.138 -8.915 1.00 0.00 C ATOM 207 CD1 LEU A 669 28.861 5.726 -8.537 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.040 4.110 -10.033 1.00 0.00 C ATOM 0 H LEU A 669 30.628 7.921 -7.762 1.00 0.00 H new ATOM 0 HA LEU A 669 32.503 5.639 -7.801 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.568 7.153 -9.616 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.650 5.962 -10.310 1.00 0.00 H new ATOM 0 HG LEU A 669 30.657 4.651 -8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.201 4.928 -8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 669 28.990 6.455 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.422 6.216 -9.406 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.379 3.313 -9.692 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.604 4.595 -10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.010 3.689 -10.298 1.00 0.00 H new ATOM 220 N TRP A 670 33.293 8.459 -9.275 1.00 0.00 N ATOM 221 CA TRP A 670 34.474 9.186 -9.820 1.00 0.00 C ATOM 222 C TRP A 670 35.568 9.197 -8.753 1.00 0.00 C ATOM 223 O TRP A 670 36.743 9.111 -9.052 1.00 0.00 O ATOM 224 CB TRP A 670 33.975 10.603 -10.111 1.00 0.00 C ATOM 225 CG TRP A 670 34.755 11.186 -11.245 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.304 11.308 -12.513 1.00 0.00 C ATOM 227 CD2 TRP A 670 36.108 11.728 -11.237 1.00 0.00 C ATOM 228 NE1 TRP A 670 35.293 11.890 -13.286 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.424 12.167 -12.544 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.081 11.880 -10.233 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.662 12.737 -12.845 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.328 12.453 -10.532 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.618 12.880 -11.836 1.00 0.00 C ATOM 0 H TRP A 670 32.429 9.000 -9.242 1.00 0.00 H new ATOM 0 HA TRP A 670 34.888 8.728 -10.718 1.00 0.00 H new ATOM 0 HB2 TRP A 670 32.914 10.582 -10.359 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.083 11.227 -9.224 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.330 11.001 -12.866 1.00 0.00 H new ATOM 0 HE1 TRP A 670 35.198 12.090 -14.282 1.00 0.00 H new ATOM 0 HE3 TRP A 670 36.868 11.554 -9.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.879 13.065 -13.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.068 12.565 -9.753 1.00 0.00 H new ATOM 0 HH2 TRP A 670 39.579 13.319 -12.060 1.00 0.00 H new ATOM 244 N ALA A 671 35.185 9.283 -7.504 1.00 0.00 N ATOM 245 CA ALA A 671 36.192 9.277 -6.407 1.00 0.00 C ATOM 246 C ALA A 671 36.769 7.870 -6.265 1.00 0.00 C ATOM 247 O ALA A 671 37.875 7.677 -5.801 1.00 0.00 O ATOM 248 CB ALA A 671 35.418 9.672 -5.148 1.00 0.00 C ATOM 0 H ALA A 671 34.215 9.357 -7.199 1.00 0.00 H new ATOM 0 HA ALA A 671 37.023 9.958 -6.592 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.096 9.689 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.981 10.661 -5.285 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.624 8.947 -4.966 1.00 0.00 H new ATOM 254 N TRP A 672 35.992 6.882 -6.628 1.00 0.00 N ATOM 255 CA TRP A 672 36.438 5.468 -6.484 1.00 0.00 C ATOM 256 C TRP A 672 37.681 5.185 -7.334 1.00 0.00 C ATOM 257 O TRP A 672 38.659 4.660 -6.845 1.00 0.00 O ATOM 258 CB TRP A 672 35.238 4.634 -6.947 1.00 0.00 C ATOM 259 CG TRP A 672 34.701 3.855 -5.791 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.743 4.272 -4.931 1.00 0.00 C ATOM 261 CD2 TRP A 672 35.090 2.532 -5.356 1.00 0.00 C ATOM 262 NE1 TRP A 672 33.525 3.278 -3.992 1.00 0.00 N ATOM 263 CE2 TRP A 672 34.335 2.183 -4.215 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.020 1.616 -5.846 1.00 0.00 C ATOM 265 CZ2 TRP A 672 34.505 0.953 -3.578 1.00 0.00 C ATOM 266 CZ3 TRP A 672 36.199 0.376 -5.213 1.00 0.00 C ATOM 267 CH2 TRP A 672 35.443 0.045 -4.078 1.00 0.00 C ATOM 0 H TRP A 672 35.058 6.998 -7.022 1.00 0.00 H new ATOM 0 HA TRP A 672 36.729 5.231 -5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.463 5.285 -7.353 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.538 3.958 -7.748 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.233 5.223 -4.971 1.00 0.00 H new ATOM 0 HE1 TRP A 672 32.850 3.346 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.607 1.862 -6.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.917 0.705 -2.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.922 -0.326 -5.601 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.585 -0.909 -3.592 1.00 0.00 H new ATOM 278 N PHE A 673 37.660 5.499 -8.600 1.00 0.00 N ATOM 279 CA PHE A 673 38.858 5.212 -9.450 1.00 0.00 C ATOM 280 C PHE A 673 40.142 5.655 -8.729 1.00 0.00 C ATOM 281 O PHE A 673 41.114 4.929 -8.668 1.00 0.00 O ATOM 282 CB PHE A 673 38.645 6.026 -10.727 1.00 0.00 C ATOM 283 CG PHE A 673 38.044 5.145 -11.796 1.00 0.00 C ATOM 284 CD1 PHE A 673 36.657 4.954 -11.848 1.00 0.00 C ATOM 285 CD2 PHE A 673 38.872 4.520 -12.735 1.00 0.00 C ATOM 286 CE1 PHE A 673 36.100 4.137 -12.839 1.00 0.00 C ATOM 287 CE2 PHE A 673 38.314 3.704 -13.727 1.00 0.00 C ATOM 288 CZ PHE A 673 36.928 3.512 -13.779 1.00 0.00 C ATOM 0 H PHE A 673 36.875 5.938 -9.082 1.00 0.00 H new ATOM 0 HA PHE A 673 38.968 4.148 -9.662 1.00 0.00 H new ATOM 0 HB2 PHE A 673 37.987 6.871 -10.526 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.594 6.436 -11.071 1.00 0.00 H new ATOM 0 HD1 PHE A 673 36.018 5.437 -11.124 1.00 0.00 H new ATOM 0 HD2 PHE A 673 39.941 4.667 -12.695 1.00 0.00 H new ATOM 0 HE1 PHE A 673 35.031 3.989 -12.878 1.00 0.00 H new ATOM 0 HE2 PHE A 673 38.953 3.223 -14.452 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.498 2.882 -14.544 1.00 0.00 H new ATOM 298 N ALA A 674 40.148 6.848 -8.197 1.00 0.00 N ATOM 299 CA ALA A 674 41.364 7.362 -7.489 1.00 0.00 C ATOM 300 C ALA A 674 41.617 6.639 -6.149 1.00 0.00 C ATOM 301 O ALA A 674 42.416 7.088 -5.350 1.00 0.00 O ATOM 302 CB ALA A 674 41.065 8.836 -7.233 1.00 0.00 C ATOM 0 H ALA A 674 39.360 7.495 -8.221 1.00 0.00 H new ATOM 0 HA ALA A 674 42.260 7.198 -8.087 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.908 9.294 -6.715 1.00 0.00 H new ATOM 0 HB2 ALA A 674 40.903 9.345 -8.183 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.170 8.924 -6.618 1.00 0.00 H new ATOM 308 N ILE A 675 40.971 5.528 -5.895 1.00 0.00 N ATOM 309 CA ILE A 675 41.214 4.796 -4.609 1.00 0.00 C ATOM 310 C ILE A 675 42.587 4.119 -4.649 1.00 0.00 C ATOM 311 O ILE A 675 42.709 2.915 -4.573 1.00 0.00 O ATOM 312 CB ILE A 675 40.108 3.755 -4.545 1.00 0.00 C ATOM 313 CG1 ILE A 675 38.750 4.456 -4.365 1.00 0.00 C ATOM 314 CG2 ILE A 675 40.356 2.773 -3.392 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.344 4.495 -2.887 1.00 0.00 C ATOM 0 H ILE A 675 40.289 5.096 -6.518 1.00 0.00 H new ATOM 0 HA ILE A 675 41.207 5.455 -3.741 1.00 0.00 H new ATOM 0 HB ILE A 675 40.101 3.190 -5.477 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.806 5.471 -4.757 1.00 0.00 H new ATOM 0 HG13 ILE A 675 37.987 3.933 -4.942 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.554 2.036 -3.363 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.309 2.266 -3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.382 3.319 -2.449 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.381 4.996 -2.787 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.265 3.477 -2.504 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.097 5.040 -2.317 1.00 0.00 H new ATOM 327 N THR A 676 43.618 4.892 -4.771 1.00 0.00 N ATOM 328 CA THR A 676 44.997 4.315 -4.815 1.00 0.00 C ATOM 329 C THR A 676 45.552 4.149 -3.400 1.00 0.00 C ATOM 330 O THR A 676 46.735 4.300 -3.164 1.00 0.00 O ATOM 331 CB THR A 676 45.837 5.316 -5.610 1.00 0.00 C ATOM 332 OG1 THR A 676 45.191 6.583 -5.628 1.00 0.00 O ATOM 333 CG2 THR A 676 46.006 4.804 -7.040 1.00 0.00 C ATOM 0 H THR A 676 43.574 5.908 -4.843 1.00 0.00 H new ATOM 0 HA THR A 676 45.008 3.327 -5.276 1.00 0.00 H new ATOM 0 HB THR A 676 46.815 5.424 -5.141 1.00 0.00 H new ATOM 0 HG1 THR A 676 45.734 7.220 -6.137 1.00 0.00 H new ATOM 0 HG21 THR A 676 46.604 5.513 -7.612 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.508 3.837 -7.023 1.00 0.00 H new ATOM 0 HG23 THR A 676 45.027 4.696 -7.506 1.00 0.00 H new ATOM 341 N ASN A 677 44.708 3.823 -2.461 1.00 0.00 N ATOM 342 CA ASN A 677 45.177 3.627 -1.063 1.00 0.00 C ATOM 343 C ASN A 677 45.549 2.158 -0.843 1.00 0.00 C ATOM 344 O ASN A 677 46.059 1.788 0.197 1.00 0.00 O ATOM 345 CB ASN A 677 43.984 4.015 -0.187 1.00 0.00 C ATOM 346 CG ASN A 677 44.165 5.446 0.323 1.00 0.00 C ATOM 347 OD1 ASN A 677 43.279 6.267 0.191 1.00 0.00 O ATOM 348 ND2 ASN A 677 45.284 5.781 0.906 1.00 0.00 N ATOM 0 H ASN A 677 43.708 3.683 -2.604 1.00 0.00 H new ATOM 0 HA ASN A 677 46.060 4.222 -0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.059 3.936 -0.759 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.898 3.327 0.654 1.00 0.00 H new ATOM 0 HD21 ASN A 677 45.415 6.732 1.251 1.00 0.00 H new ATOM 0 HD22 ASN A 677 46.028 5.092 1.017 1.00 0.00 H new ATOM 355 N TRP A 678 45.294 1.314 -1.813 1.00 0.00 N ATOM 356 CA TRP A 678 45.632 -0.133 -1.646 1.00 0.00 C ATOM 357 C TRP A 678 47.015 -0.443 -2.230 1.00 0.00 C ATOM 358 O TRP A 678 47.542 -1.528 -2.077 1.00 0.00 O ATOM 359 CB TRP A 678 44.545 -0.899 -2.405 1.00 0.00 C ATOM 360 CG TRP A 678 44.509 -0.479 -3.840 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.599 0.361 -4.382 1.00 0.00 C ATOM 362 CD2 TRP A 678 45.394 -0.876 -4.921 1.00 0.00 C ATOM 363 NE1 TRP A 678 43.876 0.508 -5.731 1.00 0.00 N ATOM 364 CE2 TRP A 678 44.975 -0.237 -6.110 1.00 0.00 C ATOM 365 CE3 TRP A 678 46.511 -1.720 -4.979 1.00 0.00 C ATOM 366 CZ2 TRP A 678 45.644 -0.432 -7.319 1.00 0.00 C ATOM 367 CZ3 TRP A 678 47.189 -1.922 -6.193 1.00 0.00 C ATOM 368 CH2 TRP A 678 46.756 -1.279 -7.361 1.00 0.00 C ATOM 0 H TRP A 678 44.870 1.562 -2.707 1.00 0.00 H new ATOM 0 HA TRP A 678 45.668 -0.415 -0.594 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.734 -1.970 -2.339 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.575 -0.717 -1.943 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.789 0.839 -3.851 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.335 1.094 -6.366 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.853 -2.219 -4.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.306 0.067 -8.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 48.048 -2.576 -6.226 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.280 -1.437 -8.292 1.00 0.00 H new ATOM 379 N LEU A 679 47.595 0.512 -2.903 1.00 0.00 N ATOM 380 CA LEU A 679 48.937 0.305 -3.512 1.00 0.00 C ATOM 381 C LEU A 679 50.028 0.251 -2.440 1.00 0.00 C ATOM 382 O LEU A 679 51.040 -0.403 -2.606 1.00 0.00 O ATOM 383 CB LEU A 679 49.123 1.498 -4.427 1.00 0.00 C ATOM 384 CG LEU A 679 48.330 1.258 -5.708 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.395 2.435 -5.951 1.00 0.00 C ATOM 386 CD2 LEU A 679 49.291 1.107 -6.889 1.00 0.00 C ATOM 0 H LEU A 679 47.191 1.436 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 679 49.007 -0.641 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.781 2.409 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 679 50.179 1.637 -4.657 1.00 0.00 H new ATOM 0 HG LEU A 679 47.744 0.345 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.827 2.266 -6.866 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.708 2.533 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 679 47.980 3.350 -6.051 1.00 0.00 H new ATOM 0 HD21 LEU A 679 48.721 0.936 -7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 679 49.882 2.016 -6.995 1.00 0.00 H new ATOM 0 HD23 LEU A 679 49.955 0.261 -6.712 1.00 0.00 H new ATOM 398 N TRP A 680 49.832 0.931 -1.342 1.00 0.00 N ATOM 399 CA TRP A 680 50.861 0.913 -0.260 1.00 0.00 C ATOM 400 C TRP A 680 51.035 -0.503 0.283 1.00 0.00 C ATOM 401 O TRP A 680 52.078 -0.845 0.805 1.00 0.00 O ATOM 402 CB TRP A 680 50.334 1.854 0.824 1.00 0.00 C ATOM 403 CG TRP A 680 51.450 2.705 1.336 1.00 0.00 C ATOM 404 CD1 TRP A 680 51.668 3.991 0.983 1.00 0.00 C ATOM 405 CD2 TRP A 680 52.502 2.357 2.283 1.00 0.00 C ATOM 406 NE1 TRP A 680 52.785 4.457 1.652 1.00 0.00 N ATOM 407 CE2 TRP A 680 53.335 3.486 2.466 1.00 0.00 C ATOM 408 CE3 TRP A 680 52.811 1.183 2.995 1.00 0.00 C ATOM 409 CZ2 TRP A 680 54.435 3.452 3.323 1.00 0.00 C ATOM 410 CZ3 TRP A 680 53.918 1.145 3.859 1.00 0.00 C ATOM 411 CH2 TRP A 680 54.728 2.278 4.023 1.00 0.00 C ATOM 0 H TRP A 680 49.006 1.497 -1.147 1.00 0.00 H new ATOM 0 HA TRP A 680 51.839 1.232 -0.621 1.00 0.00 H new ATOM 0 HB2 TRP A 680 49.540 2.482 0.420 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.899 1.277 1.640 1.00 0.00 H new ATOM 0 HD1 TRP A 680 51.067 4.562 0.291 1.00 0.00 H new ATOM 0 HE1 TRP A 680 53.157 5.402 1.556 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.193 0.305 2.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 55.056 4.327 3.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 54.146 0.238 4.400 1.00 0.00 H new ATOM 0 HH2 TRP A 680 55.577 2.244 4.689 1.00 0.00 H new ATOM 422 N TYR A 681 50.040 -1.340 0.152 1.00 0.00 N ATOM 423 CA TYR A 681 50.189 -2.737 0.650 1.00 0.00 C ATOM 424 C TYR A 681 51.353 -3.401 -0.088 1.00 0.00 C ATOM 425 O TYR A 681 51.975 -4.318 0.412 1.00 0.00 O ATOM 426 CB TYR A 681 48.865 -3.430 0.326 1.00 0.00 C ATOM 427 CG TYR A 681 48.899 -4.851 0.837 1.00 0.00 C ATOM 428 CD1 TYR A 681 49.617 -5.829 0.138 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.213 -5.190 2.009 1.00 0.00 C ATOM 430 CE1 TYR A 681 49.648 -7.146 0.612 1.00 0.00 C ATOM 431 CE2 TYR A 681 48.244 -6.507 2.482 1.00 0.00 C ATOM 432 CZ TYR A 681 48.962 -7.485 1.784 1.00 0.00 C ATOM 433 OH TYR A 681 48.992 -8.784 2.250 1.00 0.00 O ATOM 0 H TYR A 681 49.140 -1.119 -0.274 1.00 0.00 H new ATOM 0 HA TYR A 681 50.402 -2.789 1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 681 48.038 -2.888 0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 681 48.693 -3.424 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.147 -5.568 -0.766 1.00 0.00 H new ATOM 0 HD2 TYR A 681 47.660 -4.435 2.548 1.00 0.00 H new ATOM 0 HE1 TYR A 681 50.201 -7.901 0.073 1.00 0.00 H new ATOM 0 HE2 TYR A 681 47.714 -6.769 3.386 1.00 0.00 H new ATOM 0 HH TYR A 681 48.466 -8.848 3.074 1.00 0.00 H new ATOM 443 N ILE A 682 51.661 -2.935 -1.272 1.00 0.00 N ATOM 444 CA ILE A 682 52.792 -3.530 -2.031 1.00 0.00 C ATOM 445 C ILE A 682 54.012 -2.614 -1.937 1.00 0.00 C ATOM 446 O ILE A 682 54.194 -1.717 -2.736 1.00 0.00 O ATOM 447 CB ILE A 682 52.332 -3.633 -3.482 1.00 0.00 C ATOM 448 CG1 ILE A 682 50.802 -3.765 -3.558 1.00 0.00 C ATOM 449 CG2 ILE A 682 52.985 -4.860 -4.114 1.00 0.00 C ATOM 450 CD1 ILE A 682 50.373 -4.027 -5.005 1.00 0.00 C ATOM 0 H ILE A 682 51.177 -2.170 -1.741 1.00 0.00 H new ATOM 0 HA ILE A 682 53.069 -4.507 -1.634 1.00 0.00 H new ATOM 0 HB ILE A 682 52.624 -2.730 -4.018 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.466 -4.580 -2.917 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.331 -2.854 -3.189 1.00 0.00 H new ATOM 0 HG21 ILE A 682 52.666 -4.948 -5.153 1.00 0.00 H new ATOM 0 HG22 ILE A 682 54.069 -4.756 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 682 52.687 -5.754 -3.566 1.00 0.00 H new ATOM 0 HD11 ILE A 682 49.288 -4.120 -5.052 1.00 0.00 H new ATOM 0 HD12 ILE A 682 50.694 -3.198 -5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 682 50.831 -4.950 -5.359 1.00 0.00 H new ATOM 462 N LYS A 683 54.841 -2.840 -0.969 1.00 0.00 N ATOM 463 CA LYS A 683 56.060 -1.995 -0.801 1.00 0.00 C ATOM 464 C LYS A 683 57.112 -2.369 -1.851 1.00 0.00 C ATOM 465 O LYS A 683 56.723 -2.720 -2.952 1.00 0.00 O ATOM 466 CB LYS A 683 56.570 -2.302 0.611 1.00 0.00 C ATOM 467 CG LYS A 683 56.894 -3.795 0.736 1.00 0.00 C ATOM 468 CD LYS A 683 57.742 -4.031 1.988 1.00 0.00 C ATOM 469 CE LYS A 683 56.844 -4.516 3.129 1.00 0.00 C ATOM 470 NZ LYS A 683 56.464 -3.280 3.869 1.00 0.00 N ATOM 471 OXT LYS A 683 58.288 -2.298 -1.533 1.00 0.00 O ATOM 0 H LYS A 683 54.732 -3.580 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 683 55.847 -0.934 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 683 57.460 -1.709 0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 683 55.817 -2.021 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 683 55.972 -4.374 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 683 57.430 -4.137 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 683 58.517 -4.770 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 683 58.249 -3.110 2.276 1.00 0.00 H new ATOM 0 HE2 LYS A 683 55.964 -5.034 2.747 1.00 0.00 H new ATOM 0 HE3 LYS A 683 57.371 -5.218 3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 57.011 -3.222 4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 56.667 -2.447 3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 55.449 -3.307 4.092 1.00 0.00 H new TER 485 LYS A 683