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 X(o=0,f=0) USER MOD Single : A 665 LYS NZ :NH3+ -160:sc= -1.34 (180deg=-1.6) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD Single : A 676 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 677 ASN : amide:sc= -0.0834 X(o=-0.083,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 18.612 1.193 -7.021 1.00 0.00 N ATOM 2 CA GLU A 657 18.154 1.489 -5.632 1.00 0.00 C ATOM 3 C GLU A 657 17.441 2.844 -5.587 1.00 0.00 C ATOM 4 O GLU A 657 16.528 3.049 -4.811 1.00 0.00 O ATOM 5 CB GLU A 657 19.432 1.526 -4.792 1.00 0.00 C ATOM 6 CG GLU A 657 19.628 0.175 -4.100 1.00 0.00 C ATOM 7 CD GLU A 657 20.404 0.377 -2.797 1.00 0.00 C ATOM 8 OE1 GLU A 657 19.770 0.631 -1.786 1.00 0.00 O ATOM 9 OE2 GLU A 657 21.619 0.273 -2.832 1.00 0.00 O ATOM 0 HA GLU A 657 17.446 0.746 -5.264 1.00 0.00 H new ATOM 0 HB2 GLU A 657 20.290 1.750 -5.426 1.00 0.00 H new ATOM 0 HB3 GLU A 657 19.369 2.321 -4.049 1.00 0.00 H new ATOM 0 HG2 GLU A 657 18.661 -0.283 -3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 657 20.169 -0.507 -4.756 1.00 0.00 H new ATOM 18 N GLN A 658 17.853 3.770 -6.412 1.00 0.00 N ATOM 19 CA GLN A 658 17.202 5.112 -6.417 1.00 0.00 C ATOM 20 C GLN A 658 17.607 5.890 -7.672 1.00 0.00 C ATOM 21 O GLN A 658 18.049 5.320 -8.651 1.00 0.00 O ATOM 22 CB GLN A 658 17.723 5.810 -5.161 1.00 0.00 C ATOM 23 CG GLN A 658 16.616 6.682 -4.563 1.00 0.00 C ATOM 24 CD GLN A 658 15.847 5.880 -3.512 1.00 0.00 C ATOM 25 OE1 GLN A 658 14.806 5.322 -3.798 1.00 0.00 O ATOM 26 NE2 GLN A 658 16.317 5.799 -2.297 1.00 0.00 N ATOM 0 H GLN A 658 18.613 3.655 -7.083 1.00 0.00 H new ATOM 0 HA GLN A 658 16.114 5.044 -6.423 1.00 0.00 H new ATOM 0 HB2 GLN A 658 18.052 5.070 -4.431 1.00 0.00 H new ATOM 0 HB3 GLN A 658 18.590 6.423 -5.406 1.00 0.00 H new ATOM 0 HG2 GLN A 658 17.046 7.576 -4.111 1.00 0.00 H new ATOM 0 HG3 GLN A 658 15.938 7.017 -5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 658 17.191 6.267 -2.056 1.00 0.00 H new ATOM 0 HE22 GLN A 658 15.811 5.268 -1.589 1.00 0.00 H new ATOM 35 N GLU A 659 17.462 7.188 -7.651 1.00 0.00 N ATOM 36 CA GLU A 659 17.840 8.004 -8.842 1.00 0.00 C ATOM 37 C GLU A 659 19.334 7.851 -9.129 1.00 0.00 C ATOM 38 O GLU A 659 20.158 8.566 -8.593 1.00 0.00 O ATOM 39 CB GLU A 659 17.520 9.448 -8.462 1.00 0.00 C ATOM 40 CG GLU A 659 16.036 9.571 -8.103 1.00 0.00 C ATOM 41 CD GLU A 659 15.546 10.981 -8.435 1.00 0.00 C ATOM 42 OE1 GLU A 659 15.559 11.331 -9.603 1.00 0.00 O ATOM 43 OE2 GLU A 659 15.166 11.686 -7.516 1.00 0.00 O ATOM 0 H GLU A 659 17.098 7.719 -6.860 1.00 0.00 H new ATOM 0 HA GLU A 659 17.304 7.692 -9.738 1.00 0.00 H new ATOM 0 HB2 GLU A 659 18.135 9.757 -7.617 1.00 0.00 H new ATOM 0 HB3 GLU A 659 17.760 10.114 -9.291 1.00 0.00 H new ATOM 0 HG2 GLU A 659 15.455 8.833 -8.656 1.00 0.00 H new ATOM 0 HG3 GLU A 659 15.889 9.364 -7.043 1.00 0.00 H new ATOM 50 N LEU A 660 19.683 6.922 -9.970 1.00 0.00 N ATOM 51 CA LEU A 660 21.123 6.708 -10.303 1.00 0.00 C ATOM 52 C LEU A 660 21.524 7.542 -11.523 1.00 0.00 C ATOM 53 O LEU A 660 22.553 7.316 -12.129 1.00 0.00 O ATOM 54 CB LEU A 660 21.245 5.215 -10.608 1.00 0.00 C ATOM 55 CG LEU A 660 21.681 4.468 -9.346 1.00 0.00 C ATOM 56 CD1 LEU A 660 21.631 2.961 -9.600 1.00 0.00 C ATOM 57 CD2 LEU A 660 23.110 4.877 -8.983 1.00 0.00 C ATOM 0 H LEU A 660 19.032 6.297 -10.445 1.00 0.00 H new ATOM 0 HA LEU A 660 21.779 7.012 -9.488 1.00 0.00 H new ATOM 0 HB2 LEU A 660 20.290 4.826 -10.961 1.00 0.00 H new ATOM 0 HB3 LEU A 660 21.969 5.055 -11.406 1.00 0.00 H new ATOM 0 HG LEU A 660 21.010 4.719 -8.525 1.00 0.00 H new ATOM 0 HD11 LEU A 660 21.942 2.430 -8.700 1.00 0.00 H new ATOM 0 HD12 LEU A 660 20.613 2.669 -9.860 1.00 0.00 H new ATOM 0 HD13 LEU A 660 22.302 2.708 -10.421 1.00 0.00 H new ATOM 0 HD21 LEU A 660 23.423 4.346 -8.084 1.00 0.00 H new ATOM 0 HD22 LEU A 660 23.780 4.626 -9.805 1.00 0.00 H new ATOM 0 HD23 LEU A 660 23.146 5.951 -8.801 1.00 0.00 H new ATOM 69 N LEU A 661 20.720 8.501 -11.884 1.00 0.00 N ATOM 70 CA LEU A 661 21.047 9.352 -13.065 1.00 0.00 C ATOM 71 C LEU A 661 21.614 10.692 -12.609 1.00 0.00 C ATOM 72 O LEU A 661 22.100 11.483 -13.395 1.00 0.00 O ATOM 73 CB LEU A 661 19.721 9.563 -13.802 1.00 0.00 C ATOM 74 CG LEU A 661 18.833 8.321 -13.677 1.00 0.00 C ATOM 75 CD1 LEU A 661 17.544 8.542 -14.464 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.574 7.103 -14.237 1.00 0.00 C ATOM 0 H LEU A 661 19.847 8.735 -11.412 1.00 0.00 H new ATOM 0 HA LEU A 661 21.795 8.884 -13.705 1.00 0.00 H new ATOM 0 HB2 LEU A 661 19.204 10.430 -13.391 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.913 9.776 -14.854 1.00 0.00 H new ATOM 0 HG LEU A 661 18.594 8.146 -12.628 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.909 7.660 -14.378 1.00 0.00 H new ATOM 0 HD12 LEU A 661 17.018 9.409 -14.064 1.00 0.00 H new ATOM 0 HD13 LEU A 661 17.783 8.715 -15.513 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.942 6.220 -14.148 1.00 0.00 H new ATOM 0 HD22 LEU A 661 19.813 7.274 -15.287 1.00 0.00 H new ATOM 0 HD23 LEU A 661 20.495 6.948 -13.676 1.00 0.00 H new ATOM 88 N GLU A 662 21.550 10.943 -11.342 1.00 0.00 N ATOM 89 CA GLU A 662 22.076 12.228 -10.793 1.00 0.00 C ATOM 90 C GLU A 662 23.594 12.147 -10.612 1.00 0.00 C ATOM 91 O GLU A 662 24.134 11.111 -10.278 1.00 0.00 O ATOM 92 CB GLU A 662 21.382 12.394 -9.441 1.00 0.00 C ATOM 93 CG GLU A 662 19.952 12.891 -9.659 1.00 0.00 C ATOM 94 CD GLU A 662 19.537 13.783 -8.487 1.00 0.00 C ATOM 95 OE1 GLU A 662 19.402 13.263 -7.392 1.00 0.00 O ATOM 96 OE2 GLU A 662 19.362 14.971 -8.705 1.00 0.00 O ATOM 0 H GLU A 662 21.152 10.310 -10.648 1.00 0.00 H new ATOM 0 HA GLU A 662 21.882 13.070 -11.457 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.371 11.444 -8.907 1.00 0.00 H new ATOM 0 HB3 GLU A 662 21.934 13.101 -8.822 1.00 0.00 H new ATOM 0 HG2 GLU A 662 19.888 13.448 -10.594 1.00 0.00 H new ATOM 0 HG3 GLU A 662 19.271 12.045 -9.745 1.00 0.00 H new ATOM 103 N LEU A 663 24.284 13.234 -10.832 1.00 0.00 N ATOM 104 CA LEU A 663 25.768 13.225 -10.675 1.00 0.00 C ATOM 105 C LEU A 663 26.153 12.937 -9.220 1.00 0.00 C ATOM 106 O LEU A 663 27.278 12.586 -8.926 1.00 0.00 O ATOM 107 CB LEU A 663 26.219 14.627 -11.084 1.00 0.00 C ATOM 108 CG LEU A 663 26.276 14.715 -12.610 1.00 0.00 C ATOM 109 CD1 LEU A 663 25.773 16.085 -13.062 1.00 0.00 C ATOM 110 CD2 LEU A 663 27.720 14.523 -13.079 1.00 0.00 C ATOM 0 H LEU A 663 23.884 14.129 -11.114 1.00 0.00 H new ATOM 0 HA LEU A 663 26.239 12.452 -11.282 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.528 15.373 -10.691 1.00 0.00 H new ATOM 0 HB3 LEU A 663 27.199 14.845 -10.659 1.00 0.00 H new ATOM 0 HG LEU A 663 25.647 13.937 -13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 663 25.814 16.147 -14.149 1.00 0.00 H new ATOM 0 HD12 LEU A 663 24.744 16.223 -12.729 1.00 0.00 H new ATOM 0 HD13 LEU A 663 26.401 16.864 -12.630 1.00 0.00 H new ATOM 0 HD21 LEU A 663 27.761 14.586 -14.166 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.349 15.301 -12.647 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.080 13.545 -12.758 1.00 0.00 H new ATOM 122 N ASP A 664 25.228 13.082 -8.309 1.00 0.00 N ATOM 123 CA ASP A 664 25.540 12.814 -6.873 1.00 0.00 C ATOM 124 C ASP A 664 25.818 11.323 -6.666 1.00 0.00 C ATOM 125 O ASP A 664 26.885 10.938 -6.230 1.00 0.00 O ATOM 126 CB ASP A 664 24.286 13.239 -6.108 1.00 0.00 C ATOM 127 CG ASP A 664 24.053 14.738 -6.298 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.748 15.511 -5.658 1.00 0.00 O ATOM 129 OD2 ASP A 664 23.186 15.089 -7.081 1.00 0.00 O ATOM 0 H ASP A 664 24.269 13.375 -8.496 1.00 0.00 H new ATOM 0 HA ASP A 664 26.424 13.353 -6.533 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.422 12.678 -6.465 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.399 13.010 -5.048 1.00 0.00 H new ATOM 134 N LYS A 665 24.867 10.483 -6.980 1.00 0.00 N ATOM 135 CA LYS A 665 25.082 9.016 -6.804 1.00 0.00 C ATOM 136 C LYS A 665 26.247 8.553 -7.681 1.00 0.00 C ATOM 137 O LYS A 665 26.951 7.617 -7.356 1.00 0.00 O ATOM 138 CB LYS A 665 23.775 8.362 -7.254 1.00 0.00 C ATOM 139 CG LYS A 665 22.899 8.070 -6.029 1.00 0.00 C ATOM 140 CD LYS A 665 22.721 6.557 -5.868 1.00 0.00 C ATOM 141 CE LYS A 665 21.340 6.145 -6.382 1.00 0.00 C ATOM 142 NZ LYS A 665 21.279 4.670 -6.184 1.00 0.00 N ATOM 0 H LYS A 665 23.954 10.748 -7.349 1.00 0.00 H new ATOM 0 HA LYS A 665 25.330 8.753 -5.776 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.246 9.019 -7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.985 7.438 -7.792 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.358 8.489 -5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 665 21.927 8.550 -6.143 1.00 0.00 H new ATOM 0 HD2 LYS A 665 23.498 6.028 -6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.828 6.278 -4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 665 20.547 6.650 -5.831 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.215 6.408 -7.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 20.542 4.268 -6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 22.199 4.249 -6.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 21.054 4.462 -5.190 1.00 0.00 H new ATOM 156 N TRP A 666 26.459 9.211 -8.790 1.00 0.00 N ATOM 157 CA TRP A 666 27.582 8.828 -9.695 1.00 0.00 C ATOM 158 C TRP A 666 28.875 9.522 -9.261 1.00 0.00 C ATOM 159 O TRP A 666 29.956 9.146 -9.669 1.00 0.00 O ATOM 160 CB TRP A 666 27.155 9.325 -11.077 1.00 0.00 C ATOM 161 CG TRP A 666 26.532 8.203 -11.841 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.228 8.125 -12.193 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.167 6.999 -12.352 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.023 6.946 -12.888 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.191 6.217 -13.011 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.484 6.518 -12.304 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.513 4.996 -13.605 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.814 5.289 -12.899 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.830 4.530 -13.549 1.00 0.00 C ATOM 0 H TRP A 666 25.899 10.002 -9.109 1.00 0.00 H new ATOM 0 HA TRP A 666 27.776 7.755 -9.681 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.447 10.147 -10.976 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.018 9.712 -11.618 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.471 8.862 -11.968 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.121 6.651 -13.263 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.249 7.096 -11.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.751 4.416 -14.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.831 4.927 -12.856 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.089 3.586 -14.006 1.00 0.00 H new ATOM 180 N ALA A 667 28.772 10.552 -8.463 1.00 0.00 N ATOM 181 CA ALA A 667 30.002 11.283 -8.040 1.00 0.00 C ATOM 182 C ALA A 667 30.886 10.411 -7.149 1.00 0.00 C ATOM 183 O ALA A 667 32.098 10.467 -7.221 1.00 0.00 O ATOM 184 CB ALA A 667 29.499 12.503 -7.276 1.00 0.00 C ATOM 0 H ALA A 667 27.896 10.916 -8.088 1.00 0.00 H new ATOM 0 HA ALA A 667 30.617 11.561 -8.896 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.349 13.092 -6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.877 13.112 -7.932 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.911 12.178 -6.418 1.00 0.00 H new ATOM 190 N SER A 668 30.295 9.609 -6.304 1.00 0.00 N ATOM 191 CA SER A 668 31.116 8.746 -5.410 1.00 0.00 C ATOM 192 C SER A 668 31.893 7.725 -6.236 1.00 0.00 C ATOM 193 O SER A 668 32.878 7.175 -5.786 1.00 0.00 O ATOM 194 CB SER A 668 30.132 8.063 -4.476 1.00 0.00 C ATOM 195 OG SER A 668 30.415 8.443 -3.136 1.00 0.00 O ATOM 0 H SER A 668 29.285 9.515 -6.195 1.00 0.00 H new ATOM 0 HA SER A 668 31.852 9.321 -4.848 1.00 0.00 H new ATOM 0 HB2 SER A 668 29.111 8.342 -4.737 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.204 6.981 -4.582 1.00 0.00 H new ATOM 0 HG SER A 668 29.781 8.005 -2.531 1.00 0.00 H new ATOM 201 N LEU A 669 31.474 7.478 -7.448 1.00 0.00 N ATOM 202 CA LEU A 669 32.204 6.507 -8.301 1.00 0.00 C ATOM 203 C LEU A 669 33.473 7.155 -8.850 1.00 0.00 C ATOM 204 O LEU A 669 34.536 6.567 -8.851 1.00 0.00 O ATOM 205 CB LEU A 669 31.228 6.178 -9.421 1.00 0.00 C ATOM 206 CG LEU A 669 30.287 5.072 -8.948 1.00 0.00 C ATOM 207 CD1 LEU A 669 28.910 5.665 -8.657 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.165 4.001 -10.034 1.00 0.00 C ATOM 0 H LEU A 669 30.657 7.909 -7.881 1.00 0.00 H new ATOM 0 HA LEU A 669 32.517 5.613 -7.761 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.658 7.065 -9.697 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.770 5.857 -10.311 1.00 0.00 H new ATOM 0 HG LEU A 669 30.687 4.620 -8.040 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.238 4.876 -8.319 1.00 0.00 H new ATOM 0 HD12 LEU A 669 28.998 6.424 -7.880 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.510 6.119 -9.564 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.493 3.213 -9.694 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.767 4.450 -10.944 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.148 3.576 -10.238 1.00 0.00 H new ATOM 220 N TRP A 670 33.373 8.387 -9.288 1.00 0.00 N ATOM 221 CA TRP A 670 34.573 9.101 -9.800 1.00 0.00 C ATOM 222 C TRP A 670 35.610 9.147 -8.676 1.00 0.00 C ATOM 223 O TRP A 670 36.799 9.047 -8.908 1.00 0.00 O ATOM 224 CB TRP A 670 34.077 10.505 -10.164 1.00 0.00 C ATOM 225 CG TRP A 670 35.238 11.392 -10.475 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.881 12.166 -9.574 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.903 11.612 -11.753 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.899 12.848 -10.214 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.953 12.541 -11.559 1.00 0.00 C ATOM 230 CE3 TRP A 670 35.698 11.102 -13.048 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.771 12.948 -12.613 1.00 0.00 C ATOM 232 CZ3 TRP A 670 36.521 11.511 -14.111 1.00 0.00 C ATOM 233 CH2 TRP A 670 37.555 12.433 -13.894 1.00 0.00 C ATOM 0 H TRP A 670 32.507 8.926 -9.311 1.00 0.00 H new ATOM 0 HA TRP A 670 35.037 8.623 -10.663 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.409 10.452 -11.023 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.501 10.922 -9.338 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.639 12.240 -8.524 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.533 13.498 -9.749 1.00 0.00 H new ATOM 0 HE3 TRP A 670 34.904 10.392 -13.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.567 13.657 -12.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 36.356 11.113 -15.101 1.00 0.00 H new ATOM 0 HH2 TRP A 670 38.183 12.745 -14.715 1.00 0.00 H new ATOM 244 N ALA A 671 35.159 9.274 -7.454 1.00 0.00 N ATOM 245 CA ALA A 671 36.104 9.301 -6.305 1.00 0.00 C ATOM 246 C ALA A 671 36.669 7.898 -6.097 1.00 0.00 C ATOM 247 O ALA A 671 37.753 7.715 -5.576 1.00 0.00 O ATOM 248 CB ALA A 671 35.266 9.731 -5.101 1.00 0.00 C ATOM 0 H ALA A 671 34.174 9.360 -7.205 1.00 0.00 H new ATOM 0 HA ALA A 671 36.944 9.978 -6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 671 35.898 9.773 -4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.838 10.716 -5.289 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.463 9.011 -4.941 1.00 0.00 H new ATOM 254 N TRP A 672 35.905 6.902 -6.468 1.00 0.00 N ATOM 255 CA TRP A 672 36.339 5.492 -6.268 1.00 0.00 C ATOM 256 C TRP A 672 37.603 5.182 -7.075 1.00 0.00 C ATOM 257 O TRP A 672 38.569 4.676 -6.544 1.00 0.00 O ATOM 258 CB TRP A 672 35.149 4.646 -6.740 1.00 0.00 C ATOM 259 CG TRP A 672 34.587 3.891 -5.579 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.584 4.309 -4.773 1.00 0.00 C ATOM 261 CD2 TRP A 672 34.993 2.593 -5.084 1.00 0.00 C ATOM 262 NE1 TRP A 672 33.354 3.341 -3.810 1.00 0.00 N ATOM 263 CE2 TRP A 672 34.201 2.261 -3.963 1.00 0.00 C ATOM 264 CE3 TRP A 672 35.967 1.685 -5.505 1.00 0.00 C ATOM 265 CZ2 TRP A 672 34.376 1.058 -3.278 1.00 0.00 C ATOM 266 CZ3 TRP A 672 36.151 0.473 -4.823 1.00 0.00 C ATOM 267 CH2 TRP A 672 35.358 0.159 -3.710 1.00 0.00 C ATOM 0 H TRP A 672 34.990 7.010 -6.905 1.00 0.00 H new ATOM 0 HA TRP A 672 36.598 5.285 -5.230 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.383 5.287 -7.177 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.467 3.953 -7.519 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.051 5.244 -4.865 1.00 0.00 H new ATOM 0 HE1 TRP A 672 32.647 3.416 -3.079 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.583 1.917 -6.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.760 0.823 -2.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.907 -0.222 -5.157 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.505 -0.775 -3.187 1.00 0.00 H new ATOM 278 N PHE A 673 37.615 5.454 -8.351 1.00 0.00 N ATOM 279 CA PHE A 673 38.835 5.143 -9.159 1.00 0.00 C ATOM 280 C PHE A 673 40.093 5.638 -8.430 1.00 0.00 C ATOM 281 O PHE A 673 41.074 4.931 -8.313 1.00 0.00 O ATOM 282 CB PHE A 673 38.644 5.892 -10.479 1.00 0.00 C ATOM 283 CG PHE A 673 38.105 4.946 -11.525 1.00 0.00 C ATOM 284 CD1 PHE A 673 36.864 4.327 -11.336 1.00 0.00 C ATOM 285 CD2 PHE A 673 38.847 4.687 -12.683 1.00 0.00 C ATOM 286 CE1 PHE A 673 36.364 3.449 -12.305 1.00 0.00 C ATOM 287 CE2 PHE A 673 38.348 3.809 -13.653 1.00 0.00 C ATOM 288 CZ PHE A 673 37.105 3.190 -13.464 1.00 0.00 C ATOM 0 H PHE A 673 36.842 5.874 -8.868 1.00 0.00 H new ATOM 0 HA PHE A 673 38.962 4.072 -9.318 1.00 0.00 H new ATOM 0 HB2 PHE A 673 37.956 6.726 -10.339 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.593 6.314 -10.810 1.00 0.00 H new ATOM 0 HD1 PHE A 673 36.292 4.527 -10.442 1.00 0.00 H new ATOM 0 HD2 PHE A 673 39.805 5.164 -12.829 1.00 0.00 H new ATOM 0 HE1 PHE A 673 35.406 2.971 -12.158 1.00 0.00 H new ATOM 0 HE2 PHE A 673 38.921 3.609 -14.546 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.719 2.513 -14.212 1.00 0.00 H new ATOM 298 N ALA A 674 40.068 6.852 -7.951 1.00 0.00 N ATOM 299 CA ALA A 674 41.257 7.415 -7.238 1.00 0.00 C ATOM 300 C ALA A 674 41.528 6.706 -5.895 1.00 0.00 C ATOM 301 O ALA A 674 42.318 7.177 -5.099 1.00 0.00 O ATOM 302 CB ALA A 674 40.899 8.878 -6.989 1.00 0.00 C ATOM 0 H ALA A 674 39.271 7.484 -8.022 1.00 0.00 H new ATOM 0 HA ALA A 674 42.163 7.285 -7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.720 9.370 -6.467 1.00 0.00 H new ATOM 0 HB2 ALA A 674 40.724 9.377 -7.942 1.00 0.00 H new ATOM 0 HB3 ALA A 674 39.997 8.933 -6.379 1.00 0.00 H new ATOM 308 N ILE A 675 40.913 5.579 -5.637 1.00 0.00 N ATOM 309 CA ILE A 675 41.177 4.856 -4.354 1.00 0.00 C ATOM 310 C ILE A 675 42.525 4.139 -4.442 1.00 0.00 C ATOM 311 O ILE A 675 42.618 2.934 -4.331 1.00 0.00 O ATOM 312 CB ILE A 675 40.044 3.851 -4.239 1.00 0.00 C ATOM 313 CG1 ILE A 675 38.713 4.598 -4.033 1.00 0.00 C ATOM 314 CG2 ILE A 675 40.299 2.883 -3.075 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.341 4.652 -2.547 1.00 0.00 C ATOM 0 H ILE A 675 40.241 5.129 -6.258 1.00 0.00 H new ATOM 0 HA ILE A 675 41.219 5.521 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 675 39.990 3.269 -5.159 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.794 5.610 -4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 675 37.921 4.100 -4.592 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.477 2.170 -3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.232 2.346 -3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.369 3.445 -2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.397 5.184 -2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.237 3.638 -2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.124 5.172 -1.995 1.00 0.00 H new ATOM 327 N THR A 676 43.568 4.876 -4.650 1.00 0.00 N ATOM 328 CA THR A 676 44.922 4.255 -4.753 1.00 0.00 C ATOM 329 C THR A 676 45.559 4.117 -3.370 1.00 0.00 C ATOM 330 O THR A 676 46.758 4.241 -3.214 1.00 0.00 O ATOM 331 CB THR A 676 45.744 5.199 -5.633 1.00 0.00 C ATOM 332 OG1 THR A 676 45.128 6.481 -5.677 1.00 0.00 O ATOM 333 CG2 THR A 676 45.835 4.619 -7.045 1.00 0.00 C ATOM 0 H THR A 676 43.549 5.890 -4.755 1.00 0.00 H new ATOM 0 HA THR A 676 44.872 3.252 -5.177 1.00 0.00 H new ATOM 0 HB THR A 676 46.746 5.304 -5.216 1.00 0.00 H new ATOM 0 HG1 THR A 676 45.660 7.080 -6.241 1.00 0.00 H new ATOM 0 HG21 THR A 676 46.420 5.288 -7.676 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.317 3.642 -7.007 1.00 0.00 H new ATOM 0 HG23 THR A 676 44.833 4.513 -7.460 1.00 0.00 H new ATOM 341 N ASN A 677 44.769 3.845 -2.370 1.00 0.00 N ATOM 342 CA ASN A 677 45.324 3.679 -1.001 1.00 0.00 C ATOM 343 C ASN A 677 45.663 2.207 -0.752 1.00 0.00 C ATOM 344 O ASN A 677 46.229 1.855 0.265 1.00 0.00 O ATOM 345 CB ASN A 677 44.212 4.144 -0.060 1.00 0.00 C ATOM 346 CG ASN A 677 44.826 4.865 1.142 1.00 0.00 C ATOM 347 OD1 ASN A 677 44.641 4.456 2.270 1.00 0.00 O ATOM 348 ND2 ASN A 677 45.556 5.929 0.945 1.00 0.00 N ATOM 0 H ASN A 677 43.758 3.730 -2.444 1.00 0.00 H new ATOM 0 HA ASN A 677 46.241 4.248 -0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.530 4.811 -0.588 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.625 3.289 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 677 45.971 6.417 1.739 1.00 0.00 H new ATOM 0 HD22 ASN A 677 45.711 6.273 -0.003 1.00 0.00 H new ATOM 355 N TRP A 678 45.318 1.339 -1.673 1.00 0.00 N ATOM 356 CA TRP A 678 45.622 -0.111 -1.476 1.00 0.00 C ATOM 357 C TRP A 678 46.948 -0.490 -2.149 1.00 0.00 C ATOM 358 O TRP A 678 47.451 -1.584 -1.989 1.00 0.00 O ATOM 359 CB TRP A 678 44.455 -0.863 -2.125 1.00 0.00 C ATOM 360 CG TRP A 678 44.355 -0.517 -3.576 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.472 0.356 -4.110 1.00 0.00 C ATOM 362 CD2 TRP A 678 45.141 -1.032 -4.684 1.00 0.00 C ATOM 363 NE1 TRP A 678 43.672 0.413 -5.478 1.00 0.00 N ATOM 364 CE2 TRP A 678 44.692 -0.428 -5.880 1.00 0.00 C ATOM 365 CE3 TRP A 678 46.192 -1.955 -4.761 1.00 0.00 C ATOM 366 CZ2 TRP A 678 45.268 -0.732 -7.114 1.00 0.00 C ATOM 367 CZ3 TRP A 678 46.776 -2.269 -5.999 1.00 0.00 C ATOM 368 CH2 TRP A 678 46.315 -1.657 -7.174 1.00 0.00 C ATOM 0 H TRP A 678 44.843 1.571 -2.545 1.00 0.00 H new ATOM 0 HA TRP A 678 45.729 -0.358 -0.420 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.597 -1.938 -2.010 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.524 -0.609 -1.619 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.732 0.917 -3.559 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.133 1.003 -6.112 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.556 -2.429 -3.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.908 -0.257 -8.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 47.583 -2.985 -6.047 1.00 0.00 H new ATOM 0 HH2 TRP A 678 46.768 -1.900 -8.124 1.00 0.00 H new ATOM 379 N LEU A 679 47.504 0.417 -2.906 1.00 0.00 N ATOM 380 CA LEU A 679 48.790 0.137 -3.605 1.00 0.00 C ATOM 381 C LEU A 679 49.967 0.161 -2.628 1.00 0.00 C ATOM 382 O LEU A 679 50.954 -0.526 -2.817 1.00 0.00 O ATOM 383 CB LEU A 679 48.912 1.239 -4.635 1.00 0.00 C ATOM 384 CG LEU A 679 47.975 0.923 -5.798 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.032 2.098 -6.027 1.00 0.00 C ATOM 386 CD2 LEU A 679 48.795 0.663 -7.064 1.00 0.00 C ATOM 0 H LEU A 679 47.119 1.347 -3.071 1.00 0.00 H new ATOM 0 HA LEU A 679 48.804 -0.854 -4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.655 2.201 -4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 679 49.941 1.315 -4.988 1.00 0.00 H new ATOM 0 HG LEU A 679 47.391 0.034 -5.561 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.363 1.871 -6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.445 2.274 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 679 47.613 2.990 -6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 679 48.124 0.438 -7.893 1.00 0.00 H new ATOM 0 HD22 LEU A 679 49.384 1.548 -7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 679 49.463 -0.182 -6.898 1.00 0.00 H new ATOM 398 N TRP A 680 49.875 0.944 -1.588 1.00 0.00 N ATOM 399 CA TRP A 680 50.994 1.008 -0.600 1.00 0.00 C ATOM 400 C TRP A 680 51.217 -0.360 0.039 1.00 0.00 C ATOM 401 O TRP A 680 52.306 -0.670 0.482 1.00 0.00 O ATOM 402 CB TRP A 680 50.557 2.035 0.445 1.00 0.00 C ATOM 403 CG TRP A 680 51.720 2.897 0.815 1.00 0.00 C ATOM 404 CD1 TRP A 680 51.958 4.132 0.318 1.00 0.00 C ATOM 405 CD2 TRP A 680 52.802 2.616 1.750 1.00 0.00 C ATOM 406 NE1 TRP A 680 53.118 4.627 0.886 1.00 0.00 N ATOM 407 CE2 TRP A 680 53.675 3.729 1.776 1.00 0.00 C ATOM 408 CE3 TRP A 680 53.108 1.515 2.569 1.00 0.00 C ATOM 409 CZ2 TRP A 680 54.811 3.750 2.586 1.00 0.00 C ATOM 410 CZ3 TRP A 680 54.250 1.532 3.386 1.00 0.00 C ATOM 411 CH2 TRP A 680 55.100 2.647 3.394 1.00 0.00 C ATOM 0 H TRP A 680 49.076 1.542 -1.378 1.00 0.00 H new ATOM 0 HA TRP A 680 51.937 1.292 -1.068 1.00 0.00 H new ATOM 0 HB2 TRP A 680 49.747 2.649 0.050 1.00 0.00 H new ATOM 0 HB3 TRP A 680 50.171 1.528 1.329 1.00 0.00 H new ATOM 0 HD1 TRP A 680 51.343 4.648 -0.404 1.00 0.00 H new ATOM 0 HE1 TRP A 680 53.514 5.543 0.674 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.461 0.651 2.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 55.462 4.612 2.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 54.475 0.681 4.012 1.00 0.00 H new ATOM 0 HH2 TRP A 680 55.977 2.653 4.024 1.00 0.00 H new ATOM 422 N TYR A 681 50.211 -1.192 0.078 1.00 0.00 N ATOM 423 CA TYR A 681 50.401 -2.544 0.674 1.00 0.00 C ATOM 424 C TYR A 681 51.444 -3.305 -0.147 1.00 0.00 C ATOM 425 O TYR A 681 52.126 -4.178 0.353 1.00 0.00 O ATOM 426 CB TYR A 681 49.032 -3.223 0.591 1.00 0.00 C ATOM 427 CG TYR A 681 49.117 -4.612 1.181 1.00 0.00 C ATOM 428 CD1 TYR A 681 49.610 -5.670 0.408 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.700 -4.840 2.498 1.00 0.00 C ATOM 430 CE1 TYR A 681 49.687 -6.957 0.953 1.00 0.00 C ATOM 431 CE2 TYR A 681 48.777 -6.128 3.041 1.00 0.00 C ATOM 432 CZ TYR A 681 49.270 -7.187 2.269 1.00 0.00 C ATOM 433 OH TYR A 681 49.345 -8.455 2.806 1.00 0.00 O ATOM 0 H TYR A 681 49.274 -0.996 -0.274 1.00 0.00 H new ATOM 0 HA TYR A 681 50.755 -2.509 1.704 1.00 0.00 H new ATOM 0 HB2 TYR A 681 48.290 -2.634 1.129 1.00 0.00 H new ATOM 0 HB3 TYR A 681 48.704 -3.278 -0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 681 49.931 -5.493 -0.608 1.00 0.00 H new ATOM 0 HD2 TYR A 681 48.320 -4.024 3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 681 50.069 -7.773 0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.456 -6.305 4.057 1.00 0.00 H new ATOM 0 HH TYR A 681 49.017 -8.439 3.729 1.00 0.00 H new ATOM 443 N ILE A 682 51.582 -2.968 -1.405 1.00 0.00 N ATOM 444 CA ILE A 682 52.592 -3.661 -2.248 1.00 0.00 C ATOM 445 C ILE A 682 53.809 -2.757 -2.442 1.00 0.00 C ATOM 446 O ILE A 682 53.864 -1.956 -3.354 1.00 0.00 O ATOM 447 CB ILE A 682 51.924 -3.924 -3.596 1.00 0.00 C ATOM 448 CG1 ILE A 682 50.398 -4.020 -3.438 1.00 0.00 C ATOM 449 CG2 ILE A 682 52.463 -5.236 -4.157 1.00 0.00 C ATOM 450 CD1 ILE A 682 49.761 -4.425 -4.770 1.00 0.00 C ATOM 0 H ILE A 682 51.040 -2.246 -1.879 1.00 0.00 H new ATOM 0 HA ILE A 682 52.928 -4.589 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 682 52.146 -3.100 -4.274 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.149 -4.751 -2.669 1.00 0.00 H new ATOM 0 HG13 ILE A 682 49.997 -3.061 -3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 682 51.996 -5.439 -5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 682 53.543 -5.160 -4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 682 52.236 -6.048 -3.466 1.00 0.00 H new ATOM 0 HD11 ILE A 682 48.680 -4.491 -4.651 1.00 0.00 H new ATOM 0 HD12 ILE A 682 49.998 -3.679 -5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 682 50.152 -5.394 -5.080 1.00 0.00 H new ATOM 462 N LYS A 683 54.777 -2.883 -1.590 1.00 0.00 N ATOM 463 CA LYS A 683 56.003 -2.038 -1.709 1.00 0.00 C ATOM 464 C LYS A 683 57.164 -2.864 -2.272 1.00 0.00 C ATOM 465 O LYS A 683 58.293 -2.416 -2.160 1.00 0.00 O ATOM 466 CB LYS A 683 56.310 -1.576 -0.281 1.00 0.00 C ATOM 467 CG LYS A 683 56.529 -2.794 0.625 1.00 0.00 C ATOM 468 CD LYS A 683 55.351 -2.932 1.593 1.00 0.00 C ATOM 469 CE LYS A 683 55.810 -3.663 2.856 1.00 0.00 C ATOM 470 NZ LYS A 683 54.576 -4.285 3.411 1.00 0.00 N ATOM 471 OXT LYS A 683 56.902 -3.931 -2.805 1.00 0.00 O ATOM 0 H LYS A 683 54.779 -3.538 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 683 55.859 -1.195 -2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 683 57.198 -0.944 -0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 683 55.487 -0.972 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 683 56.624 -3.697 0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 683 57.459 -2.683 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 683 54.962 -1.947 1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 683 54.538 -3.481 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 683 56.562 -4.417 2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 683 56.260 -2.973 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 54.810 -4.805 4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 53.881 -3.543 3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 54.174 -4.942 2.712 1.00 0.00 H new TER 485 LYS A 683