USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 239 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 -39:sc= -0.516 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 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot 180:sc= 0 USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= -0.0622 K(o=-0.062,f=-1.2!) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 137:sc= 0.665 (180deg=0.0444) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 18.561 -22.795 -3.181 1.00 0.00 N ATOM 2 CA GLU A 657 19.675 -23.782 -3.282 1.00 0.00 C ATOM 3 C GLU A 657 19.581 -24.551 -4.603 1.00 0.00 C ATOM 4 O GLU A 657 18.572 -25.155 -4.909 1.00 0.00 O ATOM 5 CB GLU A 657 19.476 -24.726 -2.096 1.00 0.00 C ATOM 6 CG GLU A 657 20.839 -25.165 -1.558 1.00 0.00 C ATOM 7 CD GLU A 657 21.263 -26.466 -2.244 1.00 0.00 C ATOM 8 OE1 GLU A 657 20.971 -26.616 -3.419 1.00 0.00 O ATOM 9 OE2 GLU A 657 21.872 -27.291 -1.581 1.00 0.00 O ATOM 0 HA GLU A 657 20.654 -23.304 -3.262 1.00 0.00 H new ATOM 0 HB2 GLU A 657 18.907 -24.226 -1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.897 -25.597 -2.404 1.00 0.00 H new ATOM 0 HG2 GLU A 657 21.581 -24.387 -1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 657 20.786 -25.311 -0.479 1.00 0.00 H new ATOM 18 N LYS A 658 20.627 -24.532 -5.386 1.00 0.00 N ATOM 19 CA LYS A 658 20.601 -25.261 -6.688 1.00 0.00 C ATOM 20 C LYS A 658 21.782 -26.232 -6.774 1.00 0.00 C ATOM 21 O LYS A 658 22.590 -26.322 -5.871 1.00 0.00 O ATOM 22 CB LYS A 658 20.722 -24.172 -7.754 1.00 0.00 C ATOM 23 CG LYS A 658 19.385 -23.441 -7.892 1.00 0.00 C ATOM 24 CD LYS A 658 19.213 -22.959 -9.334 1.00 0.00 C ATOM 25 CE LYS A 658 18.416 -23.996 -10.129 1.00 0.00 C ATOM 26 NZ LYS A 658 16.991 -23.599 -9.960 1.00 0.00 N ATOM 0 H LYS A 658 21.498 -24.043 -5.180 1.00 0.00 H new ATOM 0 HA LYS A 658 19.694 -25.853 -6.812 1.00 0.00 H new ATOM 0 HB2 LYS A 658 21.507 -23.467 -7.481 1.00 0.00 H new ATOM 0 HB3 LYS A 658 21.007 -24.613 -8.709 1.00 0.00 H new ATOM 0 HG2 LYS A 658 18.565 -24.106 -7.619 1.00 0.00 H new ATOM 0 HG3 LYS A 658 19.349 -22.594 -7.207 1.00 0.00 H new ATOM 0 HD2 LYS A 658 18.697 -21.999 -9.348 1.00 0.00 H new ATOM 0 HD3 LYS A 658 20.188 -22.803 -9.795 1.00 0.00 H new ATOM 0 HE2 LYS A 658 18.704 -23.994 -11.180 1.00 0.00 H new ATOM 0 HE3 LYS A 658 18.592 -25.003 -9.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 16.382 -24.264 -10.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 16.743 -23.616 -8.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 16.851 -22.639 -10.334 1.00 0.00 H new ATOM 40 N ASP A 659 21.886 -26.957 -7.855 1.00 0.00 N ATOM 41 CA ASP A 659 23.014 -27.924 -8.003 1.00 0.00 C ATOM 42 C ASP A 659 24.253 -27.211 -8.553 1.00 0.00 C ATOM 43 O ASP A 659 24.208 -26.046 -8.897 1.00 0.00 O ATOM 44 CB ASP A 659 22.510 -28.969 -8.999 1.00 0.00 C ATOM 45 CG ASP A 659 21.618 -29.978 -8.273 1.00 0.00 C ATOM 46 OD1 ASP A 659 22.097 -30.594 -7.335 1.00 0.00 O ATOM 47 OD2 ASP A 659 20.472 -30.116 -8.668 1.00 0.00 O ATOM 0 H ASP A 659 21.239 -26.922 -8.643 1.00 0.00 H new ATOM 0 HA ASP A 659 23.302 -28.372 -7.052 1.00 0.00 H new ATOM 0 HB2 ASP A 659 21.952 -28.484 -9.800 1.00 0.00 H new ATOM 0 HB3 ASP A 659 23.353 -29.481 -9.463 1.00 0.00 H new ATOM 52 N LEU A 660 25.357 -27.904 -8.639 1.00 0.00 N ATOM 53 CA LEU A 660 26.600 -27.269 -9.167 1.00 0.00 C ATOM 54 C LEU A 660 26.509 -27.109 -10.684 1.00 0.00 C ATOM 55 O LEU A 660 27.133 -26.246 -11.270 1.00 0.00 O ATOM 56 CB LEU A 660 27.727 -28.234 -8.799 1.00 0.00 C ATOM 57 CG LEU A 660 27.817 -28.353 -7.277 1.00 0.00 C ATOM 58 CD1 LEU A 660 28.815 -29.453 -6.909 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.287 -27.020 -6.689 1.00 0.00 C ATOM 0 H LEU A 660 25.452 -28.882 -8.367 1.00 0.00 H new ATOM 0 HA LEU A 660 26.762 -26.275 -8.751 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.541 -29.213 -9.241 1.00 0.00 H new ATOM 0 HB3 LEU A 660 28.674 -27.876 -9.203 1.00 0.00 H new ATOM 0 HG LEU A 660 26.836 -28.603 -6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 660 28.879 -29.538 -5.824 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.481 -30.402 -7.328 1.00 0.00 H new ATOM 0 HD13 LEU A 660 29.796 -29.204 -7.312 1.00 0.00 H new ATOM 0 HD21 LEU A 660 28.352 -27.103 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.268 -26.770 -7.093 1.00 0.00 H new ATOM 0 HD23 LEU A 660 27.576 -26.236 -6.951 1.00 0.00 H new ATOM 71 N LEU A 661 25.731 -27.936 -11.314 1.00 0.00 N ATOM 72 CA LEU A 661 25.579 -27.853 -12.793 1.00 0.00 C ATOM 73 C LEU A 661 24.827 -26.590 -13.171 1.00 0.00 C ATOM 74 O LEU A 661 25.216 -25.839 -14.044 1.00 0.00 O ATOM 75 CB LEU A 661 24.772 -29.086 -13.169 1.00 0.00 C ATOM 76 CG LEU A 661 25.734 -30.243 -13.419 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.327 -31.438 -12.563 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.684 -30.623 -14.897 1.00 0.00 C ATOM 0 H LEU A 661 25.187 -28.674 -10.866 1.00 0.00 H new ATOM 0 HA LEU A 661 26.538 -27.817 -13.309 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.075 -29.340 -12.370 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.177 -28.890 -14.061 1.00 0.00 H new ATOM 0 HG LEU A 661 26.748 -29.944 -13.154 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.015 -32.265 -12.742 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.361 -31.159 -11.510 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.314 -31.745 -12.825 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.369 -31.450 -15.083 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.671 -30.925 -15.161 1.00 0.00 H new ATOM 0 HD23 LEU A 661 25.976 -29.766 -15.503 1.00 0.00 H new ATOM 90 N ALA A 662 23.751 -26.372 -12.502 1.00 0.00 N ATOM 91 CA ALA A 662 22.913 -25.174 -12.763 1.00 0.00 C ATOM 92 C ALA A 662 23.729 -23.910 -12.522 1.00 0.00 C ATOM 93 O ALA A 662 23.782 -23.387 -11.426 1.00 0.00 O ATOM 94 CB ALA A 662 21.775 -25.266 -11.750 1.00 0.00 C ATOM 0 H ALA A 662 23.400 -26.984 -11.765 1.00 0.00 H new ATOM 0 HA ALA A 662 22.548 -25.136 -13.790 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.106 -24.414 -11.875 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.219 -26.190 -11.910 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.185 -25.259 -10.740 1.00 0.00 H new ATOM 100 N LEU A 663 24.371 -23.424 -13.540 1.00 0.00 N ATOM 101 CA LEU A 663 25.196 -22.198 -13.385 1.00 0.00 C ATOM 102 C LEU A 663 24.324 -20.971 -13.123 1.00 0.00 C ATOM 103 O LEU A 663 24.817 -19.928 -12.738 1.00 0.00 O ATOM 104 CB LEU A 663 25.997 -22.089 -14.674 1.00 0.00 C ATOM 105 CG LEU A 663 27.276 -22.910 -14.490 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.513 -23.796 -15.706 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.467 -21.971 -14.296 1.00 0.00 C ATOM 0 H LEU A 663 24.361 -23.824 -14.478 1.00 0.00 H new ATOM 0 HA LEU A 663 25.859 -22.253 -12.522 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.418 -22.464 -15.518 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.237 -21.048 -14.890 1.00 0.00 H new ATOM 0 HG LEU A 663 27.166 -23.543 -13.609 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.426 -24.375 -15.562 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.669 -24.475 -15.832 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.614 -23.174 -16.595 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.376 -22.558 -14.165 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.572 -21.330 -15.172 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.304 -21.354 -13.413 1.00 0.00 H new ATOM 119 N ASP A 664 23.032 -21.091 -13.272 1.00 0.00 N ATOM 120 CA ASP A 664 22.150 -19.928 -12.966 1.00 0.00 C ATOM 121 C ASP A 664 22.314 -19.577 -11.484 1.00 0.00 C ATOM 122 O ASP A 664 22.039 -18.475 -11.058 1.00 0.00 O ATOM 123 CB ASP A 664 20.727 -20.407 -13.260 1.00 0.00 C ATOM 124 CG ASP A 664 20.559 -20.613 -14.766 1.00 0.00 C ATOM 125 OD1 ASP A 664 20.487 -19.623 -15.476 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.502 -21.758 -15.185 1.00 0.00 O ATOM 0 H ASP A 664 22.553 -21.934 -13.589 1.00 0.00 H new ATOM 0 HA ASP A 664 22.388 -19.040 -13.552 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.529 -21.339 -12.730 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.004 -19.675 -12.899 1.00 0.00 H new ATOM 131 N SER A 665 22.782 -20.518 -10.702 1.00 0.00 N ATOM 132 CA SER A 665 23.000 -20.264 -9.251 1.00 0.00 C ATOM 133 C SER A 665 24.454 -19.830 -9.010 1.00 0.00 C ATOM 134 O SER A 665 24.782 -19.276 -7.979 1.00 0.00 O ATOM 135 CB SER A 665 22.717 -21.600 -8.567 1.00 0.00 C ATOM 136 OG SER A 665 22.381 -21.368 -7.205 1.00 0.00 O ATOM 0 H SER A 665 23.023 -21.459 -11.013 1.00 0.00 H new ATOM 0 HA SER A 665 22.360 -19.470 -8.866 1.00 0.00 H new ATOM 0 HB2 SER A 665 21.900 -22.115 -9.073 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.591 -22.248 -8.633 1.00 0.00 H new ATOM 0 HG SER A 665 22.946 -20.652 -6.846 1.00 0.00 H new ATOM 142 N TRP A 666 25.325 -20.070 -9.961 1.00 0.00 N ATOM 143 CA TRP A 666 26.756 -19.666 -9.808 1.00 0.00 C ATOM 144 C TRP A 666 26.877 -18.143 -9.882 1.00 0.00 C ATOM 145 O TRP A 666 27.694 -17.546 -9.211 1.00 0.00 O ATOM 146 CB TRP A 666 27.480 -20.288 -10.996 1.00 0.00 C ATOM 147 CG TRP A 666 27.907 -21.674 -10.692 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.161 -22.783 -10.826 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.190 -22.095 -10.220 1.00 0.00 C ATOM 150 NE1 TRP A 666 27.932 -23.880 -10.490 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.200 -23.498 -10.090 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.332 -21.377 -9.902 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.337 -24.175 -9.648 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.486 -22.042 -9.453 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.488 -23.442 -9.326 1.00 0.00 C ATOM 0 H TRP A 666 25.103 -20.532 -10.843 1.00 0.00 H new ATOM 0 HA TRP A 666 27.170 -19.992 -8.854 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.824 -20.289 -11.866 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.350 -19.684 -11.253 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.129 -22.813 -11.144 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.608 -24.846 -10.532 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.335 -20.301 -10.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.331 -25.251 -9.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.372 -21.477 -9.205 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.375 -23.952 -8.981 1.00 0.00 H new ATOM 166 N LYS A 667 26.070 -17.511 -10.697 1.00 0.00 N ATOM 167 CA LYS A 667 26.134 -16.021 -10.819 1.00 0.00 C ATOM 168 C LYS A 667 26.107 -15.366 -9.436 1.00 0.00 C ATOM 169 O LYS A 667 26.821 -14.417 -9.175 1.00 0.00 O ATOM 170 CB LYS A 667 24.885 -15.630 -11.618 1.00 0.00 C ATOM 171 CG LYS A 667 23.636 -16.192 -10.946 1.00 0.00 C ATOM 172 CD LYS A 667 22.410 -15.893 -11.813 1.00 0.00 C ATOM 173 CE LYS A 667 22.202 -14.378 -11.903 1.00 0.00 C ATOM 174 NZ LYS A 667 20.999 -14.206 -12.763 1.00 0.00 N ATOM 0 H LYS A 667 25.369 -17.963 -11.284 1.00 0.00 H new ATOM 0 HA LYS A 667 27.052 -15.693 -11.306 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.813 -14.545 -11.687 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.962 -16.010 -12.637 1.00 0.00 H new ATOM 0 HG2 LYS A 667 23.740 -17.268 -10.803 1.00 0.00 H new ATOM 0 HG3 LYS A 667 23.512 -15.750 -9.957 1.00 0.00 H new ATOM 0 HD2 LYS A 667 22.546 -16.311 -12.810 1.00 0.00 H new ATOM 0 HD3 LYS A 667 21.526 -16.367 -11.387 1.00 0.00 H new ATOM 0 HE2 LYS A 667 22.048 -13.941 -10.916 1.00 0.00 H new ATOM 0 HE3 LYS A 667 23.072 -13.885 -12.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 20.792 -13.193 -12.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 21.178 -14.625 -13.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 20.186 -14.680 -12.321 1.00 0.00 H new ATOM 188 N ASN A 668 25.309 -15.885 -8.540 1.00 0.00 N ATOM 189 CA ASN A 668 25.265 -15.311 -7.165 1.00 0.00 C ATOM 190 C ASN A 668 26.617 -15.541 -6.494 1.00 0.00 C ATOM 191 O ASN A 668 27.032 -14.789 -5.633 1.00 0.00 O ATOM 192 CB ASN A 668 24.149 -16.064 -6.436 1.00 0.00 C ATOM 193 CG ASN A 668 23.358 -15.088 -5.565 1.00 0.00 C ATOM 194 OD1 ASN A 668 23.906 -14.467 -4.676 1.00 0.00 O ATOM 195 ND2 ASN A 668 22.083 -14.924 -5.783 1.00 0.00 N ATOM 0 H ASN A 668 24.689 -16.678 -8.701 1.00 0.00 H new ATOM 0 HA ASN A 668 25.071 -14.238 -7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 668 23.487 -16.542 -7.158 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.573 -16.856 -5.819 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.547 -14.275 -5.207 1.00 0.00 H new ATOM 0 HD22 ASN A 668 21.622 -15.445 -6.529 1.00 0.00 H new ATOM 202 N LEU A 669 27.317 -16.565 -6.902 1.00 0.00 N ATOM 203 CA LEU A 669 28.654 -16.826 -6.307 1.00 0.00 C ATOM 204 C LEU A 669 29.690 -15.938 -6.997 1.00 0.00 C ATOM 205 O LEU A 669 30.620 -15.457 -6.377 1.00 0.00 O ATOM 206 CB LEU A 669 28.934 -18.300 -6.587 1.00 0.00 C ATOM 207 CG LEU A 669 30.147 -18.743 -5.773 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.921 -20.165 -5.265 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.393 -18.704 -6.657 1.00 0.00 C ATOM 0 H LEU A 669 27.021 -17.228 -7.618 1.00 0.00 H new ATOM 0 HA LEU A 669 28.694 -16.610 -5.239 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.065 -18.904 -6.325 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.119 -18.452 -7.650 1.00 0.00 H new ATOM 0 HG LEU A 669 30.286 -18.073 -4.925 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.785 -20.485 -4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.031 -20.190 -4.636 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.785 -20.837 -6.113 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.260 -19.020 -6.077 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.259 -19.376 -7.505 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.550 -17.688 -7.020 1.00 0.00 H new ATOM 221 N TRP A 670 29.521 -15.698 -8.274 1.00 0.00 N ATOM 222 CA TRP A 670 30.482 -14.819 -9.000 1.00 0.00 C ATOM 223 C TRP A 670 30.455 -13.431 -8.364 1.00 0.00 C ATOM 224 O TRP A 670 31.452 -12.738 -8.316 1.00 0.00 O ATOM 225 CB TRP A 670 29.976 -14.777 -10.438 1.00 0.00 C ATOM 226 CG TRP A 670 30.388 -16.013 -11.184 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.983 -16.295 -12.439 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.254 -17.125 -10.775 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.540 -17.494 -12.837 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.330 -18.045 -11.851 1.00 0.00 C ATOM 231 CE3 TRP A 670 31.976 -17.428 -9.601 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.087 -19.214 -11.766 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.738 -18.605 -9.517 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.793 -19.495 -10.597 1.00 0.00 C ATOM 0 H TRP A 670 28.761 -16.073 -8.841 1.00 0.00 H new ATOM 0 HA TRP A 670 31.510 -15.178 -8.959 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.890 -14.688 -10.444 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.370 -13.894 -10.942 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.327 -15.680 -13.038 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.386 -17.921 -13.751 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.942 -16.750 -8.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.126 -19.898 -12.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.286 -18.825 -8.613 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.381 -20.398 -10.524 1.00 0.00 H new ATOM 245 N SER A 671 29.319 -13.029 -7.864 1.00 0.00 N ATOM 246 CA SER A 671 29.211 -11.696 -7.211 1.00 0.00 C ATOM 247 C SER A 671 30.024 -11.691 -5.918 1.00 0.00 C ATOM 248 O SER A 671 30.519 -10.673 -5.475 1.00 0.00 O ATOM 249 CB SER A 671 27.725 -11.551 -6.885 1.00 0.00 C ATOM 250 OG SER A 671 27.466 -10.220 -6.457 1.00 0.00 O ATOM 0 H SER A 671 28.455 -13.572 -7.881 1.00 0.00 H new ATOM 0 HA SER A 671 29.583 -10.888 -7.840 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.124 -11.787 -7.763 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.441 -12.258 -6.105 1.00 0.00 H new ATOM 0 HG SER A 671 26.513 -10.123 -6.248 1.00 0.00 H new ATOM 256 N TRP A 672 30.134 -12.837 -5.298 1.00 0.00 N ATOM 257 CA TRP A 672 30.875 -12.948 -4.010 1.00 0.00 C ATOM 258 C TRP A 672 32.372 -12.711 -4.223 1.00 0.00 C ATOM 259 O TRP A 672 33.059 -12.178 -3.374 1.00 0.00 O ATOM 260 CB TRP A 672 30.629 -14.390 -3.553 1.00 0.00 C ATOM 261 CG TRP A 672 30.259 -14.413 -2.109 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.154 -13.842 -1.581 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.969 -15.035 -1.002 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.143 -14.066 -0.216 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.242 -14.799 0.190 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.163 -15.772 -0.916 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.686 -15.276 1.423 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.612 -16.257 0.323 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.875 -16.008 1.490 1.00 0.00 C ATOM 0 H TRP A 672 29.735 -13.713 -5.636 1.00 0.00 H new ATOM 0 HA TRP A 672 30.543 -12.211 -3.279 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.833 -14.837 -4.148 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.524 -14.990 -3.717 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.402 -13.299 -2.134 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.413 -13.731 0.413 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.739 -15.966 -1.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 30.116 -15.081 2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.529 -16.824 0.378 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.226 -16.382 2.440 1.00 0.00 H new ATOM 280 N PHE A 673 32.873 -13.109 -5.361 1.00 0.00 N ATOM 281 CA PHE A 673 34.323 -12.920 -5.660 1.00 0.00 C ATOM 282 C PHE A 673 34.600 -11.462 -6.022 1.00 0.00 C ATOM 283 O PHE A 673 35.024 -11.148 -7.118 1.00 0.00 O ATOM 284 CB PHE A 673 34.587 -13.819 -6.858 1.00 0.00 C ATOM 285 CG PHE A 673 35.091 -15.162 -6.384 1.00 0.00 C ATOM 286 CD1 PHE A 673 34.203 -16.085 -5.819 1.00 0.00 C ATOM 287 CD2 PHE A 673 36.448 -15.484 -6.511 1.00 0.00 C ATOM 288 CE1 PHE A 673 34.671 -17.329 -5.381 1.00 0.00 C ATOM 289 CE2 PHE A 673 36.916 -16.728 -6.072 1.00 0.00 C ATOM 290 CZ PHE A 673 36.027 -17.651 -5.507 1.00 0.00 C ATOM 0 H PHE A 673 32.337 -13.560 -6.102 1.00 0.00 H new ATOM 0 HA PHE A 673 34.959 -13.164 -4.809 1.00 0.00 H new ATOM 0 HB2 PHE A 673 33.673 -13.947 -7.438 1.00 0.00 H new ATOM 0 HB3 PHE A 673 35.321 -13.356 -7.518 1.00 0.00 H new ATOM 0 HD1 PHE A 673 33.156 -15.837 -5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 673 37.133 -14.773 -6.948 1.00 0.00 H new ATOM 0 HE1 PHE A 673 33.985 -18.041 -4.946 1.00 0.00 H new ATOM 0 HE2 PHE A 673 37.963 -16.976 -6.169 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.388 -18.611 -5.169 1.00 0.00 H new ATOM 300 N SER A 674 34.360 -10.574 -5.107 1.00 0.00 N ATOM 301 CA SER A 674 34.598 -9.126 -5.373 1.00 0.00 C ATOM 302 C SER A 674 36.027 -8.740 -4.978 1.00 0.00 C ATOM 303 O SER A 674 36.264 -7.683 -4.426 1.00 0.00 O ATOM 304 CB SER A 674 33.584 -8.391 -4.498 1.00 0.00 C ATOM 305 OG SER A 674 33.148 -7.218 -5.170 1.00 0.00 O ATOM 0 H SER A 674 34.005 -10.787 -4.175 1.00 0.00 H new ATOM 0 HA SER A 674 34.484 -8.877 -6.428 1.00 0.00 H new ATOM 0 HB2 SER A 674 32.734 -9.039 -4.284 1.00 0.00 H new ATOM 0 HB3 SER A 674 34.034 -8.129 -3.541 1.00 0.00 H new ATOM 0 HG SER A 674 32.496 -6.745 -4.612 1.00 0.00 H new ATOM 311 N ILE A 675 36.980 -9.587 -5.260 1.00 0.00 N ATOM 312 CA ILE A 675 38.393 -9.278 -4.911 1.00 0.00 C ATOM 313 C ILE A 675 38.819 -7.973 -5.555 1.00 0.00 C ATOM 314 O ILE A 675 39.415 -7.124 -4.922 1.00 0.00 O ATOM 315 CB ILE A 675 39.166 -10.454 -5.493 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.942 -11.666 -4.601 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.658 -10.126 -5.583 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.309 -11.295 -3.170 1.00 0.00 C ATOM 0 H ILE A 675 36.837 -10.486 -5.721 1.00 0.00 H new ATOM 0 HA ILE A 675 38.559 -9.155 -3.841 1.00 0.00 H new ATOM 0 HB ILE A 675 38.811 -10.665 -6.502 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.901 -11.986 -4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.551 -12.504 -4.942 1.00 0.00 H new ATOM 0 HG21 ILE A 675 41.193 -10.978 -6.001 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.801 -9.257 -6.225 1.00 0.00 H new ATOM 0 HG23 ILE A 675 41.043 -9.909 -4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.153 -12.156 -2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.356 -10.994 -3.129 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.681 -10.469 -2.836 1.00 0.00 H new ATOM 330 N THR A 676 38.530 -7.806 -6.812 1.00 0.00 N ATOM 331 CA THR A 676 38.928 -6.550 -7.498 1.00 0.00 C ATOM 332 C THR A 676 38.505 -5.344 -6.650 1.00 0.00 C ATOM 333 O THR A 676 39.032 -4.256 -6.777 1.00 0.00 O ATOM 334 CB THR A 676 38.158 -6.565 -8.816 1.00 0.00 C ATOM 335 OG1 THR A 676 36.767 -6.684 -8.547 1.00 0.00 O ATOM 336 CG2 THR A 676 38.618 -7.750 -9.664 1.00 0.00 C ATOM 0 H THR A 676 38.036 -8.483 -7.393 1.00 0.00 H new ATOM 0 HA THR A 676 40.005 -6.479 -7.653 1.00 0.00 H new ATOM 0 HB THR A 676 38.347 -5.639 -9.359 1.00 0.00 H new ATOM 0 HG1 THR A 676 36.270 -6.692 -9.392 1.00 0.00 H new ATOM 0 HG21 THR A 676 38.068 -7.760 -10.605 1.00 0.00 H new ATOM 0 HG22 THR A 676 39.685 -7.659 -9.869 1.00 0.00 H new ATOM 0 HG23 THR A 676 38.430 -8.678 -9.124 1.00 0.00 H new ATOM 344 N ASN A 677 37.570 -5.560 -5.760 1.00 0.00 N ATOM 345 CA ASN A 677 37.110 -4.469 -4.857 1.00 0.00 C ATOM 346 C ASN A 677 38.087 -4.333 -3.689 1.00 0.00 C ATOM 347 O ASN A 677 38.382 -3.249 -3.225 1.00 0.00 O ATOM 348 CB ASN A 677 35.738 -4.924 -4.356 1.00 0.00 C ATOM 349 CG ASN A 677 34.965 -3.717 -3.817 1.00 0.00 C ATOM 350 OD1 ASN A 677 35.508 -2.910 -3.089 1.00 0.00 O ATOM 351 ND2 ASN A 677 33.713 -3.560 -4.147 1.00 0.00 N ATOM 0 H ASN A 677 37.103 -6.456 -5.621 1.00 0.00 H new ATOM 0 HA ASN A 677 37.057 -3.501 -5.356 1.00 0.00 H new ATOM 0 HB2 ASN A 677 35.181 -5.394 -5.166 1.00 0.00 H new ATOM 0 HB3 ASN A 677 35.855 -5.673 -3.573 1.00 0.00 H new ATOM 0 HD21 ASN A 677 33.189 -2.759 -3.794 1.00 0.00 H new ATOM 0 HD22 ASN A 677 33.258 -4.238 -4.758 1.00 0.00 H new ATOM 358 N TRP A 678 38.590 -5.444 -3.217 1.00 0.00 N ATOM 359 CA TRP A 678 39.547 -5.426 -2.090 1.00 0.00 C ATOM 360 C TRP A 678 40.935 -5.023 -2.584 1.00 0.00 C ATOM 361 O TRP A 678 41.727 -4.457 -1.855 1.00 0.00 O ATOM 362 CB TRP A 678 39.523 -6.858 -1.554 1.00 0.00 C ATOM 363 CG TRP A 678 40.798 -7.541 -1.878 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.027 -8.315 -2.939 1.00 0.00 C ATOM 365 CD2 TRP A 678 42.013 -7.484 -1.140 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.338 -8.772 -2.882 1.00 0.00 N ATOM 367 CE2 TRP A 678 42.990 -8.270 -1.773 1.00 0.00 C ATOM 368 CE3 TRP A 678 42.325 -6.820 0.017 1.00 0.00 C ATOM 369 CZ2 TRP A 678 44.275 -8.390 -1.242 1.00 0.00 C ATOM 370 CZ3 TRP A 678 43.609 -6.919 0.575 1.00 0.00 C ATOM 371 CH2 TRP A 678 44.588 -7.708 -0.056 1.00 0.00 C ATOM 0 H TRP A 678 38.370 -6.373 -3.576 1.00 0.00 H new ATOM 0 HA TRP A 678 39.288 -4.704 -1.315 1.00 0.00 H new ATOM 0 HB2 TRP A 678 39.370 -6.849 -0.475 1.00 0.00 H new ATOM 0 HB3 TRP A 678 38.687 -7.405 -1.990 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.312 -8.548 -3.714 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.763 -9.396 -3.568 1.00 0.00 H new ATOM 0 HE3 TRP A 678 41.575 -6.214 0.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.018 -8.999 -1.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 43.845 -6.391 1.487 1.00 0.00 H new ATOM 0 HH2 TRP A 678 45.577 -7.789 0.371 1.00 0.00 H new ATOM 382 N LEU A 679 41.229 -5.304 -3.822 1.00 0.00 N ATOM 383 CA LEU A 679 42.559 -4.931 -4.374 1.00 0.00 C ATOM 384 C LEU A 679 42.613 -3.425 -4.643 1.00 0.00 C ATOM 385 O LEU A 679 43.672 -2.847 -4.779 1.00 0.00 O ATOM 386 CB LEU A 679 42.693 -5.712 -5.670 1.00 0.00 C ATOM 387 CG LEU A 679 43.361 -7.058 -5.385 1.00 0.00 C ATOM 388 CD1 LEU A 679 43.722 -7.704 -6.704 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.642 -6.860 -4.570 1.00 0.00 C ATOM 0 H LEU A 679 40.605 -5.776 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 679 43.369 -5.161 -3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.711 -5.868 -6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 679 43.284 -5.145 -6.390 1.00 0.00 H new ATOM 0 HG LEU A 679 42.673 -7.685 -4.818 1.00 0.00 H new ATOM 0 HD11 LEU A 679 44.200 -8.666 -6.519 1.00 0.00 H new ATOM 0 HD12 LEU A 679 42.818 -7.855 -7.294 1.00 0.00 H new ATOM 0 HD13 LEU A 679 44.408 -7.057 -7.250 1.00 0.00 H new ATOM 0 HD21 LEU A 679 45.104 -7.828 -4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 679 45.336 -6.232 -5.129 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.400 -6.378 -3.623 1.00 0.00 H new ATOM 401 N TRP A 680 41.476 -2.785 -4.716 1.00 0.00 N ATOM 402 CA TRP A 680 41.457 -1.315 -4.970 1.00 0.00 C ATOM 403 C TRP A 680 42.086 -0.566 -3.791 1.00 0.00 C ATOM 404 O TRP A 680 42.542 0.554 -3.923 1.00 0.00 O ATOM 405 CB TRP A 680 39.974 -0.954 -5.101 1.00 0.00 C ATOM 406 CG TRP A 680 39.700 -0.437 -6.477 1.00 0.00 C ATOM 407 CD1 TRP A 680 39.563 -1.206 -7.581 1.00 0.00 C ATOM 408 CD2 TRP A 680 39.526 0.941 -6.914 1.00 0.00 C ATOM 409 NE1 TRP A 680 39.317 -0.387 -8.668 1.00 0.00 N ATOM 410 CE2 TRP A 680 39.283 0.945 -8.309 1.00 0.00 C ATOM 411 CE3 TRP A 680 39.553 2.178 -6.243 1.00 0.00 C ATOM 412 CZ2 TRP A 680 39.077 2.132 -9.012 1.00 0.00 C ATOM 413 CZ3 TRP A 680 39.346 3.374 -6.948 1.00 0.00 C ATOM 414 CH2 TRP A 680 39.108 3.352 -8.329 1.00 0.00 C ATOM 0 H TRP A 680 40.558 -3.218 -4.610 1.00 0.00 H new ATOM 0 HA TRP A 680 42.024 -1.043 -5.860 1.00 0.00 H new ATOM 0 HB2 TRP A 680 39.358 -1.831 -4.902 1.00 0.00 H new ATOM 0 HB3 TRP A 680 39.706 -0.201 -4.359 1.00 0.00 H new ATOM 0 HD1 TRP A 680 39.634 -2.283 -7.609 1.00 0.00 H new ATOM 0 HE1 TRP A 680 39.178 -0.726 -9.620 1.00 0.00 H new ATOM 0 HE3 TRP A 680 39.734 2.207 -5.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 38.895 2.109 -10.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 39.370 4.317 -6.423 1.00 0.00 H new ATOM 0 HH2 TRP A 680 38.949 4.276 -8.865 1.00 0.00 H new ATOM 425 N TYR A 681 42.118 -1.186 -2.640 1.00 0.00 N ATOM 426 CA TYR A 681 42.720 -0.528 -1.444 1.00 0.00 C ATOM 427 C TYR A 681 44.248 -0.522 -1.571 1.00 0.00 C ATOM 428 O TYR A 681 44.922 0.271 -0.943 1.00 0.00 O ATOM 429 CB TYR A 681 42.266 -1.389 -0.258 1.00 0.00 C ATOM 430 CG TYR A 681 42.923 -0.900 1.011 1.00 0.00 C ATOM 431 CD1 TYR A 681 42.423 0.231 1.669 1.00 0.00 C ATOM 432 CD2 TYR A 681 44.034 -1.577 1.530 1.00 0.00 C ATOM 433 CE1 TYR A 681 43.032 0.683 2.846 1.00 0.00 C ATOM 434 CE2 TYR A 681 44.643 -1.123 2.707 1.00 0.00 C ATOM 435 CZ TYR A 681 44.142 0.006 3.364 1.00 0.00 C ATOM 436 OH TYR A 681 44.742 0.452 4.524 1.00 0.00 O ATOM 0 H TYR A 681 41.751 -2.124 -2.477 1.00 0.00 H new ATOM 0 HA TYR A 681 42.411 0.511 -1.328 1.00 0.00 H new ATOM 0 HB2 TYR A 681 41.182 -1.343 -0.158 1.00 0.00 H new ATOM 0 HB3 TYR A 681 42.526 -2.433 -0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 681 41.568 0.755 1.268 1.00 0.00 H new ATOM 0 HD2 TYR A 681 44.421 -2.449 1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 681 42.645 1.554 3.354 1.00 0.00 H new ATOM 0 HE2 TYR A 681 45.500 -1.645 3.107 1.00 0.00 H new ATOM 0 HH TYR A 681 45.498 -0.131 4.746 1.00 0.00 H new ATOM 446 N ILE A 682 44.805 -1.397 -2.363 1.00 0.00 N ATOM 447 CA ILE A 682 46.283 -1.424 -2.503 1.00 0.00 C ATOM 448 C ILE A 682 46.720 -1.157 -3.943 1.00 0.00 C ATOM 449 O ILE A 682 47.888 -0.969 -4.221 1.00 0.00 O ATOM 450 CB ILE A 682 46.703 -2.814 -2.072 1.00 0.00 C ATOM 451 CG1 ILE A 682 45.731 -3.854 -2.609 1.00 0.00 C ATOM 452 CG2 ILE A 682 46.747 -2.894 -0.546 1.00 0.00 C ATOM 453 CD1 ILE A 682 46.510 -5.110 -2.951 1.00 0.00 C ATOM 0 H ILE A 682 44.301 -2.090 -2.916 1.00 0.00 H new ATOM 0 HA ILE A 682 46.747 -0.645 -1.898 1.00 0.00 H new ATOM 0 HB ILE A 682 47.695 -3.017 -2.475 1.00 0.00 H new ATOM 0 HG12 ILE A 682 44.964 -4.074 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 682 45.219 -3.473 -3.493 1.00 0.00 H new ATOM 0 HG21 ILE A 682 47.050 -3.896 -0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 682 47.464 -2.167 -0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 682 45.759 -2.676 -0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 682 45.828 -5.867 -3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.261 -4.878 -3.706 1.00 0.00 H new ATOM 0 HD13 ILE A 682 47.002 -5.489 -2.055 1.00 0.00 H new ATOM 465 N LYS A 683 45.796 -1.143 -4.857 1.00 0.00 N ATOM 466 CA LYS A 683 46.158 -0.892 -6.283 1.00 0.00 C ATOM 467 C LYS A 683 46.684 0.535 -6.450 1.00 0.00 C ATOM 468 O LYS A 683 47.068 0.878 -7.557 1.00 0.00 O ATOM 469 CB LYS A 683 44.857 -1.076 -7.067 1.00 0.00 C ATOM 470 CG LYS A 683 45.183 -1.490 -8.502 1.00 0.00 C ATOM 471 CD LYS A 683 43.977 -1.208 -9.401 1.00 0.00 C ATOM 472 CE LYS A 683 42.950 -2.332 -9.248 1.00 0.00 C ATOM 473 NZ LYS A 683 41.790 -1.910 -10.081 1.00 0.00 N ATOM 474 OXT LYS A 683 46.695 1.261 -5.469 1.00 0.00 O ATOM 0 H LYS A 683 44.803 -1.294 -4.682 1.00 0.00 H new ATOM 0 HA LYS A 683 46.941 -1.565 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 683 44.236 -1.835 -6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 683 44.284 -0.149 -7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 683 46.054 -0.942 -8.861 1.00 0.00 H new ATOM 0 HG3 LYS A 683 45.437 -2.549 -8.537 1.00 0.00 H new ATOM 0 HD2 LYS A 683 43.527 -0.252 -9.134 1.00 0.00 H new ATOM 0 HD3 LYS A 683 44.295 -1.131 -10.441 1.00 0.00 H new ATOM 0 HE2 LYS A 683 43.354 -3.285 -9.589 1.00 0.00 H new ATOM 0 HE3 LYS A 683 42.660 -2.463 -8.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 41.436 -2.725 -10.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 41.034 -1.548 -9.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 42.089 -1.162 -10.739 1.00 0.00 H new TER 488 LYS A 683