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 -120:sc= -2.92 USER MOD Single : A 667 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.315) 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= 0.0156 USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= -0.0548 K(o=-0.055,f=-1.2!) 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 19.302 -23.254 -3.000 1.00 0.00 N ATOM 2 CA GLU A 657 18.358 -24.234 -3.610 1.00 0.00 C ATOM 3 C GLU A 657 18.781 -24.554 -5.046 1.00 0.00 C ATOM 4 O GLU A 657 17.957 -24.730 -5.921 1.00 0.00 O ATOM 5 CB GLU A 657 16.998 -23.536 -3.595 1.00 0.00 C ATOM 6 CG GLU A 657 15.888 -24.582 -3.472 1.00 0.00 C ATOM 7 CD GLU A 657 15.590 -24.840 -1.993 1.00 0.00 C ATOM 8 OE1 GLU A 657 16.527 -25.114 -1.260 1.00 0.00 O ATOM 9 OE2 GLU A 657 14.432 -24.757 -1.619 1.00 0.00 O ATOM 0 HA GLU A 657 18.337 -25.179 -3.068 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.946 -22.836 -2.761 1.00 0.00 H new ATOM 0 HB3 GLU A 657 16.865 -22.955 -4.508 1.00 0.00 H new ATOM 0 HG2 GLU A 657 14.988 -24.234 -3.980 1.00 0.00 H new ATOM 0 HG3 GLU A 657 16.191 -25.508 -3.960 1.00 0.00 H new ATOM 18 N LYS A 658 20.062 -24.632 -5.293 1.00 0.00 N ATOM 19 CA LYS A 658 20.542 -24.941 -6.671 1.00 0.00 C ATOM 20 C LYS A 658 21.735 -25.899 -6.612 1.00 0.00 C ATOM 21 O LYS A 658 22.501 -25.893 -5.668 1.00 0.00 O ATOM 22 CB LYS A 658 20.963 -23.592 -7.254 1.00 0.00 C ATOM 23 CG LYS A 658 19.736 -22.871 -7.822 1.00 0.00 C ATOM 24 CD LYS A 658 19.763 -21.400 -7.400 1.00 0.00 C ATOM 25 CE LYS A 658 18.333 -20.908 -7.169 1.00 0.00 C ATOM 26 NZ LYS A 658 17.950 -20.232 -8.441 1.00 0.00 N ATOM 0 H LYS A 658 20.797 -24.495 -4.599 1.00 0.00 H new ATOM 0 HA LYS A 658 19.777 -25.425 -7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 658 21.431 -22.981 -6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 658 21.706 -23.739 -8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 658 19.728 -22.948 -8.909 1.00 0.00 H new ATOM 0 HG3 LYS A 658 18.824 -23.346 -7.462 1.00 0.00 H new ATOM 0 HD2 LYS A 658 20.351 -21.283 -6.489 1.00 0.00 H new ATOM 0 HD3 LYS A 658 20.246 -20.799 -8.170 1.00 0.00 H new ATOM 0 HE2 LYS A 658 17.662 -21.737 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 658 18.283 -20.220 -6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 16.980 -19.867 -8.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 18.603 -19.444 -8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 18.000 -20.913 -9.225 1.00 0.00 H new ATOM 40 N ASP A 659 21.897 -26.722 -7.614 1.00 0.00 N ATOM 41 CA ASP A 659 23.039 -27.682 -7.617 1.00 0.00 C ATOM 42 C ASP A 659 24.296 -27.009 -8.176 1.00 0.00 C ATOM 43 O ASP A 659 24.316 -25.820 -8.425 1.00 0.00 O ATOM 44 CB ASP A 659 22.592 -28.825 -8.530 1.00 0.00 C ATOM 45 CG ASP A 659 23.147 -30.148 -7.998 1.00 0.00 C ATOM 46 OD1 ASP A 659 22.590 -30.659 -7.041 1.00 0.00 O ATOM 47 OD2 ASP A 659 24.119 -30.628 -8.558 1.00 0.00 O ATOM 0 H ASP A 659 21.288 -26.771 -8.431 1.00 0.00 H new ATOM 0 HA ASP A 659 23.286 -28.032 -6.615 1.00 0.00 H new ATOM 0 HB2 ASP A 659 21.504 -28.866 -8.573 1.00 0.00 H new ATOM 0 HB3 ASP A 659 22.945 -28.652 -9.547 1.00 0.00 H new ATOM 52 N LEU A 660 25.344 -27.763 -8.373 1.00 0.00 N ATOM 53 CA LEU A 660 26.603 -27.170 -8.916 1.00 0.00 C ATOM 54 C LEU A 660 26.534 -27.086 -10.439 1.00 0.00 C ATOM 55 O LEU A 660 27.178 -26.263 -11.059 1.00 0.00 O ATOM 56 CB LEU A 660 27.710 -28.128 -8.482 1.00 0.00 C ATOM 57 CG LEU A 660 27.778 -28.172 -6.956 1.00 0.00 C ATOM 58 CD1 LEU A 660 28.762 -29.259 -6.518 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.249 -26.815 -6.429 1.00 0.00 C ATOM 0 H LEU A 660 25.384 -28.764 -8.182 1.00 0.00 H new ATOM 0 HA LEU A 660 26.773 -26.157 -8.551 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.517 -29.126 -8.877 1.00 0.00 H new ATOM 0 HB3 LEU A 660 28.667 -27.803 -8.890 1.00 0.00 H new ATOM 0 HG LEU A 660 26.790 -28.396 -6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 660 28.810 -29.289 -5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.427 -30.226 -6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 660 29.751 -29.037 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 660 28.298 -26.845 -5.341 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.237 -26.592 -6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 660 27.548 -26.041 -6.740 1.00 0.00 H new ATOM 71 N LEU A 661 25.753 -27.933 -11.039 1.00 0.00 N ATOM 72 CA LEU A 661 25.623 -27.921 -12.523 1.00 0.00 C ATOM 73 C LEU A 661 24.886 -26.673 -12.972 1.00 0.00 C ATOM 74 O LEU A 661 25.298 -25.962 -13.868 1.00 0.00 O ATOM 75 CB LEU A 661 24.815 -29.166 -12.849 1.00 0.00 C ATOM 76 CG LEU A 661 25.772 -30.340 -13.022 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.341 -31.488 -12.114 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.749 -30.797 -14.478 1.00 0.00 C ATOM 0 H LEU A 661 25.193 -28.641 -10.563 1.00 0.00 H new ATOM 0 HA LEU A 661 26.589 -27.916 -13.028 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.103 -29.374 -12.050 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.237 -29.013 -13.760 1.00 0.00 H new ATOM 0 HG LEU A 661 26.783 -30.032 -12.754 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.026 -32.327 -12.238 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.358 -31.157 -11.076 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.331 -31.802 -12.378 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.432 -31.637 -14.607 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.739 -31.107 -14.746 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.060 -29.975 -15.122 1.00 0.00 H new ATOM 90 N ALA A 662 23.797 -26.420 -12.338 1.00 0.00 N ATOM 91 CA ALA A 662 22.972 -25.229 -12.671 1.00 0.00 C ATOM 92 C ALA A 662 23.790 -23.961 -12.463 1.00 0.00 C ATOM 93 O ALA A 662 23.819 -23.391 -11.390 1.00 0.00 O ATOM 94 CB ALA A 662 21.809 -25.275 -11.683 1.00 0.00 C ATOM 0 H ALA A 662 23.426 -26.997 -11.583 1.00 0.00 H new ATOM 0 HA ALA A 662 22.633 -25.230 -13.707 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.148 -24.427 -11.860 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.253 -26.203 -11.818 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.195 -25.228 -10.665 1.00 0.00 H new ATOM 100 N LEU A 663 24.459 -23.522 -13.486 1.00 0.00 N ATOM 101 CA LEU A 663 25.289 -22.295 -13.365 1.00 0.00 C ATOM 102 C LEU A 663 24.420 -21.053 -13.171 1.00 0.00 C ATOM 103 O LEU A 663 24.912 -19.996 -12.828 1.00 0.00 O ATOM 104 CB LEU A 663 26.110 -22.240 -14.645 1.00 0.00 C ATOM 105 CG LEU A 663 27.392 -23.043 -14.405 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.682 -23.940 -15.602 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.563 -22.085 -14.184 1.00 0.00 C ATOM 0 H LEU A 663 24.468 -23.962 -14.406 1.00 0.00 H new ATOM 0 HA LEU A 663 25.936 -22.321 -12.488 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.547 -22.657 -15.480 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.347 -21.208 -14.904 1.00 0.00 H new ATOM 0 HG LEU A 663 27.260 -23.666 -13.521 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.596 -24.506 -15.420 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.851 -24.630 -15.749 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.807 -23.327 -16.494 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.475 -22.658 -14.013 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.689 -21.456 -15.065 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.361 -21.458 -13.316 1.00 0.00 H new ATOM 119 N ASP A 664 23.131 -21.171 -13.342 1.00 0.00 N ATOM 120 CA ASP A 664 22.253 -19.990 -13.110 1.00 0.00 C ATOM 121 C ASP A 664 22.397 -19.556 -11.645 1.00 0.00 C ATOM 122 O ASP A 664 22.164 -18.417 -11.291 1.00 0.00 O ATOM 123 CB ASP A 664 20.831 -20.480 -13.394 1.00 0.00 C ATOM 124 CG ASP A 664 20.056 -19.395 -14.144 1.00 0.00 C ATOM 125 OD1 ASP A 664 20.037 -18.272 -13.667 1.00 0.00 O ATOM 126 OD2 ASP A 664 19.495 -19.707 -15.182 1.00 0.00 O ATOM 0 H ASP A 664 22.652 -22.025 -13.629 1.00 0.00 H new ATOM 0 HA ASP A 664 22.506 -19.137 -13.740 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.862 -21.395 -13.986 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.325 -20.722 -12.459 1.00 0.00 H new ATOM 131 N SER A 665 22.799 -20.472 -10.797 1.00 0.00 N ATOM 132 CA SER A 665 22.987 -20.152 -9.352 1.00 0.00 C ATOM 133 C SER A 665 24.443 -19.751 -9.080 1.00 0.00 C ATOM 134 O SER A 665 24.754 -19.161 -8.064 1.00 0.00 O ATOM 135 CB SER A 665 22.641 -21.444 -8.612 1.00 0.00 C ATOM 136 OG SER A 665 22.489 -21.165 -7.227 1.00 0.00 O ATOM 0 H SER A 665 23.006 -21.438 -11.050 1.00 0.00 H new ATOM 0 HA SER A 665 22.364 -19.318 -9.031 1.00 0.00 H new ATOM 0 HB2 SER A 665 21.721 -21.871 -9.012 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.427 -22.184 -8.762 1.00 0.00 H new ATOM 0 HG SER A 665 23.138 -21.690 -6.714 1.00 0.00 H new ATOM 142 N TRP A 666 25.331 -20.048 -9.994 1.00 0.00 N ATOM 143 CA TRP A 666 26.765 -19.667 -9.812 1.00 0.00 C ATOM 144 C TRP A 666 26.898 -18.147 -9.882 1.00 0.00 C ATOM 145 O TRP A 666 27.730 -17.555 -9.224 1.00 0.00 O ATOM 146 CB TRP A 666 27.499 -20.300 -10.987 1.00 0.00 C ATOM 147 CG TRP A 666 27.926 -21.678 -10.650 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.177 -22.789 -10.749 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.209 -22.087 -10.170 1.00 0.00 C ATOM 150 NE1 TRP A 666 27.949 -23.877 -10.387 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.219 -23.486 -10.003 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.351 -21.363 -9.877 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.358 -24.152 -9.549 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.507 -22.015 -9.413 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.510 -23.412 -9.249 1.00 0.00 C ATOM 0 H TRP A 666 25.124 -20.540 -10.863 1.00 0.00 H new ATOM 0 HA TRP A 666 27.164 -19.999 -8.853 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.850 -20.318 -11.862 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.369 -19.697 -11.248 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.143 -22.826 -11.060 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.624 -24.844 -10.401 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.354 -20.291 -10.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.352 -25.225 -9.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.393 -21.443 -9.182 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.398 -23.913 -8.893 1.00 0.00 H new ATOM 166 N LYS A 667 26.078 -17.512 -10.680 1.00 0.00 N ATOM 167 CA LYS A 667 26.137 -16.024 -10.805 1.00 0.00 C ATOM 168 C LYS A 667 26.120 -15.372 -9.422 1.00 0.00 C ATOM 169 O LYS A 667 26.852 -14.438 -9.155 1.00 0.00 O ATOM 170 CB LYS A 667 24.869 -15.651 -11.575 1.00 0.00 C ATOM 171 CG LYS A 667 25.023 -16.058 -13.042 1.00 0.00 C ATOM 172 CD LYS A 667 23.964 -15.345 -13.884 1.00 0.00 C ATOM 173 CE LYS A 667 24.553 -14.989 -15.252 1.00 0.00 C ATOM 174 NZ LYS A 667 24.853 -16.300 -15.893 1.00 0.00 N ATOM 0 H LYS A 667 25.366 -17.963 -11.254 1.00 0.00 H new ATOM 0 HA LYS A 667 27.045 -15.688 -11.305 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.005 -16.151 -11.137 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.688 -14.579 -11.501 1.00 0.00 H new ATOM 0 HG2 LYS A 667 26.020 -15.801 -13.399 1.00 0.00 H new ATOM 0 HG3 LYS A 667 24.917 -17.138 -13.144 1.00 0.00 H new ATOM 0 HD2 LYS A 667 23.091 -15.986 -14.008 1.00 0.00 H new ATOM 0 HD3 LYS A 667 23.627 -14.442 -13.375 1.00 0.00 H new ATOM 0 HE2 LYS A 667 23.847 -14.410 -15.848 1.00 0.00 H new ATOM 0 HE3 LYS A 667 25.454 -14.384 -15.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 24.899 -16.179 -16.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 25.766 -16.656 -15.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 24.103 -16.981 -15.657 1.00 0.00 H new ATOM 188 N ASN A 668 25.306 -15.877 -8.533 1.00 0.00 N ATOM 189 CA ASN A 668 25.262 -15.306 -7.157 1.00 0.00 C ATOM 190 C ASN A 668 26.615 -15.536 -6.488 1.00 0.00 C ATOM 191 O ASN A 668 27.032 -14.783 -5.630 1.00 0.00 O ATOM 192 CB ASN A 668 24.150 -16.064 -6.429 1.00 0.00 C ATOM 193 CG ASN A 668 23.342 -15.086 -5.573 1.00 0.00 C ATOM 194 OD1 ASN A 668 23.704 -14.802 -4.449 1.00 0.00 O ATOM 195 ND2 ASN A 668 22.253 -14.557 -6.061 1.00 0.00 N ATOM 0 H ASN A 668 24.672 -16.658 -8.700 1.00 0.00 H new ATOM 0 HA ASN A 668 25.065 -14.234 -7.147 1.00 0.00 H new ATOM 0 HB2 ASN A 668 23.498 -16.557 -7.151 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.578 -16.845 -5.801 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.706 -13.905 -5.498 1.00 0.00 H new ATOM 0 HD22 ASN A 668 21.949 -14.795 -7.005 1.00 0.00 H new ATOM 202 N LEU A 669 27.314 -16.564 -6.895 1.00 0.00 N ATOM 203 CA LEU A 669 28.650 -16.824 -6.299 1.00 0.00 C ATOM 204 C LEU A 669 29.687 -15.940 -6.989 1.00 0.00 C ATOM 205 O LEU A 669 30.618 -15.460 -6.373 1.00 0.00 O ATOM 206 CB LEU A 669 28.926 -18.299 -6.569 1.00 0.00 C ATOM 207 CG LEU A 669 30.138 -18.740 -5.754 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.913 -20.159 -5.240 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.385 -18.704 -6.639 1.00 0.00 C ATOM 0 H LEU A 669 27.017 -17.228 -7.610 1.00 0.00 H new ATOM 0 HA LEU A 669 28.691 -16.603 -5.232 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.056 -18.899 -6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.110 -18.458 -7.632 1.00 0.00 H new ATOM 0 HG LEU A 669 30.276 -18.067 -4.908 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.778 -20.476 -4.657 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.023 -20.181 -4.611 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.777 -20.835 -6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.252 -19.019 -6.059 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.250 -19.378 -7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.542 -17.689 -7.005 1.00 0.00 H new ATOM 221 N TRP A 670 29.518 -15.700 -8.268 1.00 0.00 N ATOM 222 CA TRP A 670 30.479 -14.823 -8.995 1.00 0.00 C ATOM 223 C TRP A 670 30.453 -13.436 -8.358 1.00 0.00 C ATOM 224 O TRP A 670 31.455 -12.749 -8.297 1.00 0.00 O ATOM 225 CB TRP A 670 29.974 -14.780 -10.432 1.00 0.00 C ATOM 226 CG TRP A 670 30.385 -16.014 -11.181 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.976 -16.297 -12.433 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.257 -17.123 -10.777 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.534 -17.494 -12.835 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.330 -18.043 -11.853 1.00 0.00 C ATOM 231 CE3 TRP A 670 31.986 -17.424 -9.607 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.091 -19.209 -11.773 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.752 -18.599 -9.526 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.804 -19.488 -10.607 1.00 0.00 C ATOM 0 H TRP A 670 28.757 -16.074 -8.835 1.00 0.00 H new ATOM 0 HA TRP A 670 31.507 -15.184 -8.956 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.888 -14.691 -10.437 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.368 -13.897 -10.934 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.316 -15.684 -13.028 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.376 -17.920 -13.748 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.955 -16.746 -8.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.128 -19.892 -12.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.304 -18.818 -8.624 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.396 -20.389 -10.538 1.00 0.00 H new ATOM 245 N SER A 671 29.313 -13.028 -7.870 1.00 0.00 N ATOM 246 CA SER A 671 29.205 -11.695 -7.218 1.00 0.00 C ATOM 247 C SER A 671 30.026 -11.688 -5.930 1.00 0.00 C ATOM 248 O SER A 671 30.539 -10.674 -5.501 1.00 0.00 O ATOM 249 CB SER A 671 27.720 -11.553 -6.884 1.00 0.00 C ATOM 250 OG SER A 671 27.397 -10.175 -6.757 1.00 0.00 O ATOM 0 H SER A 671 28.447 -13.566 -7.896 1.00 0.00 H new ATOM 0 HA SER A 671 29.571 -10.886 -7.850 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.114 -12.010 -7.667 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.492 -12.079 -5.957 1.00 0.00 H new ATOM 0 HG SER A 671 26.445 -10.080 -6.545 1.00 0.00 H new ATOM 256 N TRP A 672 30.121 -12.831 -5.303 1.00 0.00 N ATOM 257 CA TRP A 672 30.870 -12.947 -4.020 1.00 0.00 C ATOM 258 C TRP A 672 32.368 -12.742 -4.252 1.00 0.00 C ATOM 259 O TRP A 672 33.084 -12.255 -3.399 1.00 0.00 O ATOM 260 CB TRP A 672 30.600 -14.383 -3.556 1.00 0.00 C ATOM 261 CG TRP A 672 30.259 -14.396 -2.104 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.159 -13.832 -1.560 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.997 -15.001 -1.006 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.178 -14.043 -0.193 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.293 -14.760 0.197 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.201 -15.724 -0.939 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.767 -15.223 1.426 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.681 -16.192 0.296 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.966 -15.941 1.476 1.00 0.00 C ATOM 0 H TRP A 672 29.704 -13.702 -5.632 1.00 0.00 H new ATOM 0 HA TRP A 672 30.560 -12.200 -3.289 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.782 -14.812 -4.134 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.478 -15.003 -3.737 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.390 -13.303 -2.103 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.458 -13.710 0.448 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.760 -15.921 -1.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 30.212 -15.028 2.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.606 -16.748 0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.341 -16.302 2.422 1.00 0.00 H new ATOM 280 N PHE A 673 32.835 -13.117 -5.411 1.00 0.00 N ATOM 281 CA PHE A 673 34.279 -12.962 -5.738 1.00 0.00 C ATOM 282 C PHE A 673 34.542 -11.563 -6.282 1.00 0.00 C ATOM 283 O PHE A 673 34.556 -11.334 -7.476 1.00 0.00 O ATOM 284 CB PHE A 673 34.542 -14.002 -6.814 1.00 0.00 C ATOM 285 CG PHE A 673 34.699 -15.363 -6.181 1.00 0.00 C ATOM 286 CD1 PHE A 673 33.615 -15.960 -5.526 1.00 0.00 C ATOM 287 CD2 PHE A 673 35.929 -16.028 -6.248 1.00 0.00 C ATOM 288 CE1 PHE A 673 33.762 -17.222 -4.939 1.00 0.00 C ATOM 289 CE2 PHE A 673 36.075 -17.291 -5.660 1.00 0.00 C ATOM 290 CZ PHE A 673 34.991 -17.887 -5.006 1.00 0.00 C ATOM 0 H PHE A 673 32.270 -13.529 -6.154 1.00 0.00 H new ATOM 0 HA PHE A 673 34.922 -13.095 -4.868 1.00 0.00 H new ATOM 0 HB2 PHE A 673 33.719 -14.016 -7.528 1.00 0.00 H new ATOM 0 HB3 PHE A 673 35.443 -13.743 -7.370 1.00 0.00 H new ATOM 0 HD1 PHE A 673 32.666 -15.447 -5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.765 -15.567 -6.753 1.00 0.00 H new ATOM 0 HE1 PHE A 673 32.926 -17.683 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 673 37.024 -17.804 -5.711 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.103 -18.861 -4.553 1.00 0.00 H new ATOM 300 N SER A 674 34.750 -10.630 -5.409 1.00 0.00 N ATOM 301 CA SER A 674 35.018 -9.228 -5.844 1.00 0.00 C ATOM 302 C SER A 674 36.519 -9.013 -6.057 1.00 0.00 C ATOM 303 O SER A 674 37.062 -7.980 -5.718 1.00 0.00 O ATOM 304 CB SER A 674 34.509 -8.355 -4.698 1.00 0.00 C ATOM 305 OG SER A 674 35.208 -8.690 -3.507 1.00 0.00 O ATOM 0 H SER A 674 34.747 -10.773 -4.399 1.00 0.00 H new ATOM 0 HA SER A 674 34.529 -8.990 -6.788 1.00 0.00 H new ATOM 0 HB2 SER A 674 34.656 -7.301 -4.935 1.00 0.00 H new ATOM 0 HB3 SER A 674 33.438 -8.505 -4.559 1.00 0.00 H new ATOM 0 HG SER A 674 34.885 -8.131 -2.770 1.00 0.00 H new ATOM 311 N ILE A 675 37.192 -9.982 -6.619 1.00 0.00 N ATOM 312 CA ILE A 675 38.653 -9.848 -6.861 1.00 0.00 C ATOM 313 C ILE A 675 38.935 -8.639 -7.734 1.00 0.00 C ATOM 314 O ILE A 675 39.820 -7.855 -7.457 1.00 0.00 O ATOM 315 CB ILE A 675 39.008 -11.139 -7.588 1.00 0.00 C ATOM 316 CG1 ILE A 675 39.003 -12.278 -6.577 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.381 -11.022 -8.256 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.905 -11.902 -5.409 1.00 0.00 C ATOM 0 H ILE A 675 36.786 -10.867 -6.922 1.00 0.00 H new ATOM 0 HA ILE A 675 39.231 -9.704 -5.948 1.00 0.00 H new ATOM 0 HB ILE A 675 38.275 -11.334 -8.371 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.989 -12.466 -6.225 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.354 -13.198 -7.044 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.616 -11.954 -8.770 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.367 -10.204 -8.976 1.00 0.00 H new ATOM 0 HG23 ILE A 675 41.139 -10.824 -7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.910 -12.710 -4.678 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.919 -11.735 -5.772 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.533 -10.991 -4.940 1.00 0.00 H new ATOM 330 N THR A 676 38.201 -8.487 -8.796 1.00 0.00 N ATOM 331 CA THR A 676 38.438 -7.330 -9.697 1.00 0.00 C ATOM 332 C THR A 676 38.514 -6.037 -8.871 1.00 0.00 C ATOM 333 O THR A 676 39.066 -5.040 -9.292 1.00 0.00 O ATOM 334 CB THR A 676 37.217 -7.307 -10.616 1.00 0.00 C ATOM 335 OG1 THR A 676 37.381 -6.294 -11.599 1.00 0.00 O ATOM 336 CG2 THR A 676 35.956 -7.031 -9.795 1.00 0.00 C ATOM 0 H THR A 676 37.447 -9.113 -9.079 1.00 0.00 H new ATOM 0 HA THR A 676 39.371 -7.410 -10.254 1.00 0.00 H new ATOM 0 HB THR A 676 37.118 -8.275 -11.108 1.00 0.00 H new ATOM 0 HG1 THR A 676 36.598 -6.281 -12.189 1.00 0.00 H new ATOM 0 HG21 THR A 676 35.088 -7.016 -10.455 1.00 0.00 H new ATOM 0 HG22 THR A 676 35.830 -7.814 -9.048 1.00 0.00 H new ATOM 0 HG23 THR A 676 36.050 -6.066 -9.297 1.00 0.00 H new ATOM 344 N ASN A 677 37.983 -6.081 -7.675 1.00 0.00 N ATOM 345 CA ASN A 677 38.037 -4.897 -6.772 1.00 0.00 C ATOM 346 C ASN A 677 39.400 -4.852 -6.084 1.00 0.00 C ATOM 347 O ASN A 677 39.954 -3.801 -5.836 1.00 0.00 O ATOM 348 CB ASN A 677 36.927 -5.133 -5.745 1.00 0.00 C ATOM 349 CG ASN A 677 36.596 -3.816 -5.039 1.00 0.00 C ATOM 350 OD1 ASN A 677 36.604 -2.766 -5.651 1.00 0.00 O ATOM 351 ND2 ASN A 677 36.304 -3.828 -3.767 1.00 0.00 N ATOM 0 H ASN A 677 37.510 -6.896 -7.284 1.00 0.00 H new ATOM 0 HA ASN A 677 37.903 -3.953 -7.301 1.00 0.00 H new ATOM 0 HB2 ASN A 677 36.038 -5.527 -6.238 1.00 0.00 H new ATOM 0 HB3 ASN A 677 37.244 -5.879 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 677 36.082 -2.956 -3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 677 36.297 -4.709 -3.254 1.00 0.00 H new ATOM 358 N TRP A 678 39.938 -6.000 -5.776 1.00 0.00 N ATOM 359 CA TRP A 678 41.253 -6.064 -5.110 1.00 0.00 C ATOM 360 C TRP A 678 42.376 -5.906 -6.139 1.00 0.00 C ATOM 361 O TRP A 678 43.454 -5.434 -5.832 1.00 0.00 O ATOM 362 CB TRP A 678 41.271 -7.441 -4.446 1.00 0.00 C ATOM 363 CG TRP A 678 42.218 -8.336 -5.151 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.913 -9.190 -6.129 1.00 0.00 C ATOM 365 CD2 TRP A 678 43.620 -8.441 -4.936 1.00 0.00 C ATOM 366 NE1 TRP A 678 43.071 -9.854 -6.517 1.00 0.00 N ATOM 367 CE2 TRP A 678 44.162 -9.408 -5.797 1.00 0.00 C ATOM 368 CE3 TRP A 678 44.441 -7.779 -4.061 1.00 0.00 C ATOM 369 CZ2 TRP A 678 45.525 -9.710 -5.778 1.00 0.00 C ATOM 370 CZ3 TRP A 678 45.817 -8.057 -4.019 1.00 0.00 C ATOM 371 CH2 TRP A 678 46.360 -9.029 -4.880 1.00 0.00 C ATOM 0 H TRP A 678 39.509 -6.906 -5.964 1.00 0.00 H new ATOM 0 HA TRP A 678 41.407 -5.267 -4.382 1.00 0.00 H new ATOM 0 HB2 TRP A 678 41.561 -7.345 -3.400 1.00 0.00 H new ATOM 0 HB3 TRP A 678 40.271 -7.873 -4.461 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.930 -9.341 -6.550 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.110 -10.575 -7.238 1.00 0.00 H new ATOM 0 HE3 TRP A 678 44.026 -7.036 -3.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.930 -10.457 -6.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.456 -7.527 -3.329 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.417 -9.250 -4.849 1.00 0.00 H new ATOM 382 N LEU A 679 42.123 -6.295 -7.358 1.00 0.00 N ATOM 383 CA LEU A 679 43.164 -6.169 -8.415 1.00 0.00 C ATOM 384 C LEU A 679 43.256 -4.720 -8.907 1.00 0.00 C ATOM 385 O LEU A 679 44.226 -4.323 -9.521 1.00 0.00 O ATOM 386 CB LEU A 679 42.705 -7.080 -9.544 1.00 0.00 C ATOM 387 CG LEU A 679 43.261 -8.488 -9.332 1.00 0.00 C ATOM 388 CD1 LEU A 679 43.106 -9.264 -10.622 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.750 -8.438 -8.972 1.00 0.00 C ATOM 0 H LEU A 679 41.238 -6.696 -7.668 1.00 0.00 H new ATOM 0 HA LEU A 679 44.152 -6.444 -8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.616 -7.111 -9.579 1.00 0.00 H new ATOM 0 HB3 LEU A 679 43.044 -6.686 -10.502 1.00 0.00 H new ATOM 0 HG LEU A 679 42.716 -8.964 -8.517 1.00 0.00 H new ATOM 0 HD11 LEU A 679 43.498 -10.272 -10.489 1.00 0.00 H new ATOM 0 HD12 LEU A 679 42.051 -9.317 -10.890 1.00 0.00 H new ATOM 0 HD13 LEU A 679 43.657 -8.762 -11.417 1.00 0.00 H new ATOM 0 HD21 LEU A 679 45.123 -9.452 -8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 679 45.304 -7.960 -9.780 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.883 -7.866 -8.053 1.00 0.00 H new ATOM 401 N TRP A 680 42.251 -3.927 -8.644 1.00 0.00 N ATOM 402 CA TRP A 680 42.282 -2.507 -9.097 1.00 0.00 C ATOM 403 C TRP A 680 43.342 -1.724 -8.304 1.00 0.00 C ATOM 404 O TRP A 680 43.846 -0.714 -8.752 1.00 0.00 O ATOM 405 CB TRP A 680 40.850 -1.988 -8.854 1.00 0.00 C ATOM 406 CG TRP A 680 40.838 -0.832 -7.901 1.00 0.00 C ATOM 407 CD1 TRP A 680 40.318 -0.868 -6.654 1.00 0.00 C ATOM 408 CD2 TRP A 680 41.339 0.523 -8.096 1.00 0.00 C ATOM 409 NE1 TRP A 680 40.471 0.372 -6.068 1.00 0.00 N ATOM 410 CE2 TRP A 680 41.097 1.265 -6.915 1.00 0.00 C ATOM 411 CE3 TRP A 680 41.977 1.173 -9.169 1.00 0.00 C ATOM 412 CZ2 TRP A 680 41.473 2.604 -6.803 1.00 0.00 C ATOM 413 CZ3 TRP A 680 42.356 2.520 -9.059 1.00 0.00 C ATOM 414 CH2 TRP A 680 42.105 3.235 -7.878 1.00 0.00 C ATOM 0 H TRP A 680 41.411 -4.202 -8.135 1.00 0.00 H new ATOM 0 HA TRP A 680 42.561 -2.392 -10.144 1.00 0.00 H new ATOM 0 HB2 TRP A 680 40.407 -1.684 -9.802 1.00 0.00 H new ATOM 0 HB3 TRP A 680 40.232 -2.794 -8.458 1.00 0.00 H new ATOM 0 HD1 TRP A 680 39.857 -1.728 -6.191 1.00 0.00 H new ATOM 0 HE1 TRP A 680 40.160 0.601 -5.124 1.00 0.00 H new ATOM 0 HE3 TRP A 680 42.176 0.632 -10.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 41.277 3.149 -5.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 42.844 3.009 -9.889 1.00 0.00 H new ATOM 0 HH2 TRP A 680 42.400 4.271 -7.800 1.00 0.00 H new ATOM 425 N TYR A 681 43.702 -2.204 -7.140 1.00 0.00 N ATOM 426 CA TYR A 681 44.750 -1.505 -6.335 1.00 0.00 C ATOM 427 C TYR A 681 46.126 -1.770 -6.959 1.00 0.00 C ATOM 428 O TYR A 681 47.067 -1.036 -6.729 1.00 0.00 O ATOM 429 CB TYR A 681 44.654 -2.124 -4.937 1.00 0.00 C ATOM 430 CG TYR A 681 45.703 -1.513 -4.039 1.00 0.00 C ATOM 431 CD1 TYR A 681 45.527 -0.217 -3.537 1.00 0.00 C ATOM 432 CD2 TYR A 681 46.852 -2.241 -3.707 1.00 0.00 C ATOM 433 CE1 TYR A 681 46.499 0.350 -2.705 1.00 0.00 C ATOM 434 CE2 TYR A 681 47.824 -1.674 -2.875 1.00 0.00 C ATOM 435 CZ TYR A 681 47.648 -0.379 -2.373 1.00 0.00 C ATOM 436 OH TYR A 681 48.606 0.181 -1.553 1.00 0.00 O ATOM 0 H TYR A 681 43.317 -3.047 -6.714 1.00 0.00 H new ATOM 0 HA TYR A 681 44.612 -0.424 -6.301 1.00 0.00 H new ATOM 0 HB2 TYR A 681 43.661 -1.954 -4.521 1.00 0.00 H new ATOM 0 HB3 TYR A 681 44.795 -3.203 -4.996 1.00 0.00 H new ATOM 0 HD1 TYR A 681 44.641 0.345 -3.792 1.00 0.00 H new ATOM 0 HD2 TYR A 681 46.988 -3.240 -4.093 1.00 0.00 H new ATOM 0 HE1 TYR A 681 46.363 1.349 -2.319 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.710 -2.236 -2.620 1.00 0.00 H new ATOM 0 HH TYR A 681 49.338 -0.458 -1.421 1.00 0.00 H new ATOM 446 N ILE A 682 46.255 -2.809 -7.738 1.00 0.00 N ATOM 447 CA ILE A 682 47.571 -3.105 -8.358 1.00 0.00 C ATOM 448 C ILE A 682 47.487 -3.081 -9.884 1.00 0.00 C ATOM 449 O ILE A 682 48.490 -3.084 -10.571 1.00 0.00 O ATOM 450 CB ILE A 682 47.942 -4.488 -7.869 1.00 0.00 C ATOM 451 CG1 ILE A 682 46.734 -5.410 -7.923 1.00 0.00 C ATOM 452 CG2 ILE A 682 48.460 -4.408 -6.433 1.00 0.00 C ATOM 453 CD1 ILE A 682 47.216 -6.813 -8.251 1.00 0.00 C ATOM 0 H ILE A 682 45.507 -3.462 -7.970 1.00 0.00 H new ATOM 0 HA ILE A 682 48.315 -2.358 -8.083 1.00 0.00 H new ATOM 0 HB ILE A 682 48.722 -4.889 -8.516 1.00 0.00 H new ATOM 0 HG12 ILE A 682 46.209 -5.403 -6.968 1.00 0.00 H new ATOM 0 HG13 ILE A 682 46.027 -5.066 -8.678 1.00 0.00 H new ATOM 0 HG21 ILE A 682 48.726 -5.407 -6.086 1.00 0.00 H new ATOM 0 HG22 ILE A 682 49.340 -3.766 -6.399 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.684 -3.994 -5.789 1.00 0.00 H new ATOM 0 HD11 ILE A 682 46.363 -7.490 -8.294 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.724 -6.807 -9.215 1.00 0.00 H new ATOM 0 HD13 ILE A 682 47.908 -7.150 -7.479 1.00 0.00 H new ATOM 465 N LYS A 683 46.300 -3.061 -10.415 1.00 0.00 N ATOM 466 CA LYS A 683 46.143 -3.043 -11.899 1.00 0.00 C ATOM 467 C LYS A 683 46.677 -1.725 -12.470 1.00 0.00 C ATOM 468 O LYS A 683 46.402 -0.693 -11.882 1.00 0.00 O ATOM 469 CB LYS A 683 44.636 -3.160 -12.141 1.00 0.00 C ATOM 470 CG LYS A 683 44.287 -4.600 -12.523 1.00 0.00 C ATOM 471 CD LYS A 683 43.172 -4.595 -13.570 1.00 0.00 C ATOM 472 CE LYS A 683 42.364 -5.890 -13.462 1.00 0.00 C ATOM 473 NZ LYS A 683 40.947 -5.477 -13.669 1.00 0.00 N ATOM 474 OXT LYS A 683 47.351 -1.774 -13.485 1.00 0.00 O ATOM 0 H LYS A 683 45.427 -3.056 -9.887 1.00 0.00 H new ATOM 0 HA LYS A 683 46.697 -3.848 -12.383 1.00 0.00 H new ATOM 0 HB2 LYS A 683 44.090 -2.869 -11.244 1.00 0.00 H new ATOM 0 HB3 LYS A 683 44.331 -2.478 -12.935 1.00 0.00 H new ATOM 0 HG2 LYS A 683 45.168 -5.106 -12.917 1.00 0.00 H new ATOM 0 HG3 LYS A 683 43.969 -5.155 -11.640 1.00 0.00 H new ATOM 0 HD2 LYS A 683 42.521 -3.734 -13.419 1.00 0.00 H new ATOM 0 HD3 LYS A 683 43.597 -4.502 -14.569 1.00 0.00 H new ATOM 0 HE2 LYS A 683 42.678 -6.615 -14.213 1.00 0.00 H new ATOM 0 HE3 LYS A 683 42.500 -6.360 -12.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 40.330 -6.312 -13.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 40.674 -4.792 -12.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 40.847 -5.039 -14.607 1.00 0.00 H new TER 488 LYS A 683