USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 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+ -118:sc= 0.728 (180deg=-0.372) USER MOD Single : A 665 SER OG : rot -130:sc= 1.29 USER MOD Single : A 667 LYS NZ :NH3+ -112:sc= 0 (180deg=-0.14) USER MOD Single : A 668 ASN : amide:sc= -0.428 X(o=-0.43,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= -1.21 K(o=-1.2,f=-6.1!) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ -164:sc= -0.003 (180deg=-0.0945) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 18.267 -26.183 -8.060 1.00 0.00 N ATOM 2 CA GLU A 657 18.100 -24.817 -7.485 1.00 0.00 C ATOM 3 C GLU A 657 19.468 -24.174 -7.243 1.00 0.00 C ATOM 4 O GLU A 657 19.677 -23.011 -7.530 1.00 0.00 O ATOM 5 CB GLU A 657 17.365 -25.031 -6.161 1.00 0.00 C ATOM 6 CG GLU A 657 16.794 -23.699 -5.672 1.00 0.00 C ATOM 7 CD GLU A 657 16.022 -23.922 -4.370 1.00 0.00 C ATOM 8 OE1 GLU A 657 16.663 -24.078 -3.344 1.00 0.00 O ATOM 9 OE2 GLU A 657 14.803 -23.933 -4.421 1.00 0.00 O ATOM 0 HA GLU A 657 17.551 -24.152 -8.152 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.562 -25.757 -6.292 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.047 -25.441 -5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 657 17.600 -22.983 -5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 657 16.136 -23.273 -6.429 1.00 0.00 H new ATOM 18 N LYS A 658 20.401 -24.922 -6.717 1.00 0.00 N ATOM 19 CA LYS A 658 21.757 -24.356 -6.456 1.00 0.00 C ATOM 20 C LYS A 658 22.820 -25.450 -6.587 1.00 0.00 C ATOM 21 O LYS A 658 23.742 -25.529 -5.798 1.00 0.00 O ATOM 22 CB LYS A 658 21.699 -23.833 -5.021 1.00 0.00 C ATOM 23 CG LYS A 658 22.939 -22.983 -4.736 1.00 0.00 C ATOM 24 CD LYS A 658 22.611 -21.506 -4.964 1.00 0.00 C ATOM 25 CE LYS A 658 23.901 -20.734 -5.248 1.00 0.00 C ATOM 26 NZ LYS A 658 23.459 -19.345 -5.557 1.00 0.00 N ATOM 0 H LYS A 658 20.283 -25.901 -6.457 1.00 0.00 H new ATOM 0 HA LYS A 658 22.020 -23.571 -7.165 1.00 0.00 H new ATOM 0 HB2 LYS A 658 20.797 -23.239 -4.876 1.00 0.00 H new ATOM 0 HB3 LYS A 658 21.648 -24.667 -4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 658 23.271 -23.138 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 658 23.759 -23.289 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 658 21.920 -21.401 -5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 658 22.114 -21.093 -4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 658 24.570 -20.753 -4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 658 24.446 -21.170 -6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 23.733 -19.102 -6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 22.425 -19.280 -5.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 23.910 -18.682 -4.895 1.00 0.00 H new ATOM 40 N ASP A 659 22.699 -26.293 -7.578 1.00 0.00 N ATOM 41 CA ASP A 659 23.702 -27.383 -7.761 1.00 0.00 C ATOM 42 C ASP A 659 24.956 -26.836 -8.448 1.00 0.00 C ATOM 43 O ASP A 659 25.005 -25.688 -8.848 1.00 0.00 O ATOM 44 CB ASP A 659 23.009 -28.415 -8.651 1.00 0.00 C ATOM 45 CG ASP A 659 22.014 -29.224 -7.817 1.00 0.00 C ATOM 46 OD1 ASP A 659 21.046 -28.640 -7.355 1.00 0.00 O ATOM 47 OD2 ASP A 659 22.235 -30.412 -7.654 1.00 0.00 O ATOM 0 H ASP A 659 21.949 -26.274 -8.269 1.00 0.00 H new ATOM 0 HA ASP A 659 24.022 -27.814 -6.812 1.00 0.00 H new ATOM 0 HB2 ASP A 659 22.491 -27.915 -9.470 1.00 0.00 H new ATOM 0 HB3 ASP A 659 23.748 -29.079 -9.099 1.00 0.00 H new ATOM 52 N LEU A 660 25.967 -27.650 -8.590 1.00 0.00 N ATOM 53 CA LEU A 660 27.220 -27.180 -9.252 1.00 0.00 C ATOM 54 C LEU A 660 27.030 -27.123 -10.766 1.00 0.00 C ATOM 55 O LEU A 660 27.687 -26.372 -11.461 1.00 0.00 O ATOM 56 CB LEU A 660 28.278 -28.219 -8.885 1.00 0.00 C ATOM 57 CG LEU A 660 28.468 -28.241 -7.368 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.403 -29.390 -6.987 1.00 0.00 C ATOM 59 CD2 LEU A 660 29.079 -26.915 -6.911 1.00 0.00 C ATOM 0 H LEU A 660 25.980 -28.621 -8.276 1.00 0.00 H new ATOM 0 HA LEU A 660 27.504 -26.178 -8.930 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.973 -29.204 -9.238 1.00 0.00 H new ATOM 0 HB3 LEU A 660 29.221 -27.982 -9.377 1.00 0.00 H new ATOM 0 HG LEU A 660 27.502 -28.383 -6.884 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.538 -29.406 -5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.969 -30.335 -7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.369 -29.249 -7.472 1.00 0.00 H new ATOM 0 HD21 LEU A 660 29.215 -26.930 -5.830 1.00 0.00 H new ATOM 0 HD22 LEU A 660 30.045 -26.773 -7.396 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.413 -26.095 -7.182 1.00 0.00 H new ATOM 71 N LEU A 661 26.135 -27.915 -11.274 1.00 0.00 N ATOM 72 CA LEU A 661 25.884 -27.927 -12.742 1.00 0.00 C ATOM 73 C LEU A 661 25.107 -26.690 -13.155 1.00 0.00 C ATOM 74 O LEU A 661 25.470 -25.973 -14.068 1.00 0.00 O ATOM 75 CB LEU A 661 25.058 -29.181 -12.982 1.00 0.00 C ATOM 76 CG LEU A 661 26.006 -30.369 -13.131 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.648 -31.437 -12.102 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.878 -30.941 -14.540 1.00 0.00 C ATOM 0 H LEU A 661 25.560 -28.561 -10.733 1.00 0.00 H new ATOM 0 HA LEU A 661 26.808 -27.925 -13.321 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.372 -29.347 -12.151 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.450 -29.067 -13.880 1.00 0.00 H new ATOM 0 HG LEU A 661 27.033 -30.044 -12.966 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.324 -32.285 -12.208 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.741 -31.021 -11.099 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.622 -31.768 -12.263 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.553 -31.790 -14.651 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.852 -31.269 -14.708 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.137 -30.173 -15.269 1.00 0.00 H new ATOM 90 N ALA A 662 24.044 -26.450 -12.473 1.00 0.00 N ATOM 91 CA ALA A 662 23.193 -25.269 -12.773 1.00 0.00 C ATOM 92 C ALA A 662 23.987 -23.990 -12.537 1.00 0.00 C ATOM 93 O ALA A 662 24.007 -23.447 -11.450 1.00 0.00 O ATOM 94 CB ALA A 662 22.032 -25.361 -11.785 1.00 0.00 C ATOM 0 H ALA A 662 23.713 -27.029 -11.701 1.00 0.00 H new ATOM 0 HA ALA A 662 22.849 -25.253 -13.807 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.354 -24.522 -11.941 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.494 -26.296 -11.942 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.418 -25.331 -10.766 1.00 0.00 H new ATOM 100 N LEU A 663 24.644 -23.514 -13.550 1.00 0.00 N ATOM 101 CA LEU A 663 25.450 -22.275 -13.401 1.00 0.00 C ATOM 102 C LEU A 663 24.557 -21.051 -13.218 1.00 0.00 C ATOM 103 O LEU A 663 25.023 -19.987 -12.860 1.00 0.00 O ATOM 104 CB LEU A 663 26.298 -22.198 -14.664 1.00 0.00 C ATOM 105 CG LEU A 663 27.575 -23.002 -14.410 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.874 -23.905 -15.601 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.747 -22.047 -14.180 1.00 0.00 C ATOM 0 H LEU A 663 24.659 -23.931 -14.481 1.00 0.00 H new ATOM 0 HA LEU A 663 26.078 -22.295 -12.510 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.753 -22.603 -15.517 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.538 -21.162 -14.902 1.00 0.00 H new ATOM 0 HG LEU A 663 27.433 -23.621 -13.524 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.785 -24.472 -15.408 1.00 0.00 H new ATOM 0 HD12 LEU A 663 27.043 -24.594 -15.753 1.00 0.00 H new ATOM 0 HD13 LEU A 663 28.008 -23.296 -16.495 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.655 -22.622 -13.999 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.884 -21.420 -15.061 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.539 -21.417 -13.315 1.00 0.00 H new ATOM 119 N ASP A 664 23.274 -21.190 -13.415 1.00 0.00 N ATOM 120 CA ASP A 664 22.371 -20.025 -13.193 1.00 0.00 C ATOM 121 C ASP A 664 22.482 -19.598 -11.723 1.00 0.00 C ATOM 122 O ASP A 664 22.231 -18.463 -11.368 1.00 0.00 O ATOM 123 CB ASP A 664 20.964 -20.536 -13.506 1.00 0.00 C ATOM 124 CG ASP A 664 20.881 -20.929 -14.982 1.00 0.00 C ATOM 125 OD1 ASP A 664 21.364 -20.169 -15.806 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.337 -21.984 -15.265 1.00 0.00 O ATOM 0 H ASP A 664 22.816 -22.050 -13.717 1.00 0.00 H new ATOM 0 HA ASP A 664 22.620 -19.164 -13.814 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.729 -21.394 -12.876 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.227 -19.765 -13.282 1.00 0.00 H new ATOM 131 N SER A 665 22.876 -20.515 -10.873 1.00 0.00 N ATOM 132 CA SER A 665 23.033 -20.200 -9.422 1.00 0.00 C ATOM 133 C SER A 665 24.479 -19.781 -9.124 1.00 0.00 C ATOM 134 O SER A 665 24.767 -19.193 -8.100 1.00 0.00 O ATOM 135 CB SER A 665 22.690 -21.499 -8.695 1.00 0.00 C ATOM 136 OG SER A 665 21.351 -21.869 -9.001 1.00 0.00 O ATOM 0 H SER A 665 23.097 -21.478 -11.127 1.00 0.00 H new ATOM 0 HA SER A 665 22.393 -19.376 -9.107 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.376 -22.290 -8.997 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.807 -21.369 -7.619 1.00 0.00 H new ATOM 0 HG SER A 665 20.867 -22.062 -8.171 1.00 0.00 H new ATOM 142 N TRP A 666 25.386 -20.058 -10.027 1.00 0.00 N ATOM 143 CA TRP A 666 26.810 -19.658 -9.822 1.00 0.00 C ATOM 144 C TRP A 666 26.926 -18.135 -9.886 1.00 0.00 C ATOM 145 O TRP A 666 27.752 -17.536 -9.226 1.00 0.00 O ATOM 146 CB TRP A 666 27.571 -20.275 -10.988 1.00 0.00 C ATOM 147 CG TRP A 666 28.026 -21.642 -10.645 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.306 -22.770 -10.753 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.314 -22.022 -10.150 1.00 0.00 C ATOM 150 NE1 TRP A 666 28.099 -23.841 -10.381 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.355 -23.420 -9.983 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.436 -21.271 -9.842 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.503 -24.059 -9.515 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.601 -21.895 -9.366 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.634 -23.292 -9.201 1.00 0.00 C ATOM 0 H TRP A 666 25.199 -20.547 -10.902 1.00 0.00 H new ATOM 0 HA TRP A 666 27.196 -19.988 -8.858 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.932 -20.309 -11.870 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.429 -19.652 -11.240 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.278 -22.831 -11.077 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.797 -24.815 -10.398 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.415 -20.199 -9.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.521 -25.132 -9.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.472 -21.302 -9.127 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.529 -23.772 -8.833 1.00 0.00 H new ATOM 166 N LYS A 667 26.096 -17.505 -10.680 1.00 0.00 N ATOM 167 CA LYS A 667 26.139 -16.017 -10.800 1.00 0.00 C ATOM 168 C LYS A 667 26.109 -15.368 -9.417 1.00 0.00 C ATOM 169 O LYS A 667 26.842 -14.438 -9.141 1.00 0.00 O ATOM 170 CB LYS A 667 24.873 -15.655 -11.578 1.00 0.00 C ATOM 171 CG LYS A 667 25.039 -16.066 -13.043 1.00 0.00 C ATOM 172 CD LYS A 667 24.057 -15.274 -13.911 1.00 0.00 C ATOM 173 CE LYS A 667 24.423 -15.449 -15.386 1.00 0.00 C ATOM 174 NZ LYS A 667 25.523 -14.475 -15.627 1.00 0.00 N ATOM 0 H LYS A 667 25.387 -17.962 -11.253 1.00 0.00 H new ATOM 0 HA LYS A 667 27.047 -15.670 -11.294 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.010 -16.159 -11.143 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.685 -14.584 -11.509 1.00 0.00 H new ATOM 0 HG2 LYS A 667 26.062 -15.880 -13.370 1.00 0.00 H new ATOM 0 HG3 LYS A 667 24.859 -17.135 -13.154 1.00 0.00 H new ATOM 0 HD2 LYS A 667 23.039 -15.620 -13.735 1.00 0.00 H new ATOM 0 HD3 LYS A 667 24.086 -14.218 -13.641 1.00 0.00 H new ATOM 0 HE2 LYS A 667 24.746 -16.469 -15.594 1.00 0.00 H new ATOM 0 HE3 LYS A 667 23.568 -15.247 -16.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 25.187 -13.722 -16.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 25.822 -14.059 -14.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 26.329 -14.963 -16.067 1.00 0.00 H new ATOM 188 N ASN A 668 25.286 -15.872 -8.535 1.00 0.00 N ATOM 189 CA ASN A 668 25.234 -15.304 -7.160 1.00 0.00 C ATOM 190 C ASN A 668 26.584 -15.531 -6.485 1.00 0.00 C ATOM 191 O ASN A 668 26.998 -14.772 -5.630 1.00 0.00 O ATOM 192 CB ASN A 668 24.120 -16.062 -6.439 1.00 0.00 C ATOM 193 CG ASN A 668 22.783 -15.357 -6.677 1.00 0.00 C ATOM 194 OD1 ASN A 668 22.057 -15.075 -5.745 1.00 0.00 O ATOM 195 ND2 ASN A 668 22.426 -15.056 -7.896 1.00 0.00 N ATOM 0 H ASN A 668 24.650 -16.650 -8.709 1.00 0.00 H new ATOM 0 HA ASN A 668 25.035 -14.232 -7.150 1.00 0.00 H new ATOM 0 HB2 ASN A 668 24.071 -17.089 -6.802 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.332 -16.111 -5.371 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.538 -14.584 -8.065 1.00 0.00 H new ATOM 0 HD22 ASN A 668 23.035 -15.293 -8.679 1.00 0.00 H new ATOM 202 N LEU A 669 27.282 -16.563 -6.880 1.00 0.00 N ATOM 203 CA LEU A 669 28.615 -16.819 -6.273 1.00 0.00 C ATOM 204 C LEU A 669 29.658 -15.943 -6.968 1.00 0.00 C ATOM 205 O LEU A 669 30.594 -15.471 -6.352 1.00 0.00 O ATOM 206 CB LEU A 669 28.891 -18.298 -6.526 1.00 0.00 C ATOM 207 CG LEU A 669 30.096 -18.731 -5.697 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.864 -20.143 -5.165 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.348 -18.710 -6.576 1.00 0.00 C ATOM 0 H LEU A 669 26.988 -17.233 -7.591 1.00 0.00 H new ATOM 0 HA LEU A 669 28.650 -16.587 -5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.018 -18.894 -6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.083 -18.469 -7.585 1.00 0.00 H new ATOM 0 HG LEU A 669 30.231 -18.048 -4.859 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.724 -20.454 -4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 669 28.970 -20.155 -4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.732 -20.830 -6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.211 -19.019 -5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.216 -19.395 -7.413 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.510 -17.701 -6.955 1.00 0.00 H new ATOM 221 N TRP A 670 29.492 -15.705 -8.247 1.00 0.00 N ATOM 222 CA TRP A 670 30.463 -14.838 -8.973 1.00 0.00 C ATOM 223 C TRP A 670 30.443 -13.450 -8.339 1.00 0.00 C ATOM 224 O TRP A 670 31.446 -12.768 -8.275 1.00 0.00 O ATOM 225 CB TRP A 670 29.969 -14.791 -10.414 1.00 0.00 C ATOM 226 CG TRP A 670 30.399 -16.015 -11.169 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.976 -16.309 -12.415 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.306 -17.101 -10.780 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.556 -17.492 -12.826 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.383 -18.020 -11.858 1.00 0.00 C ATOM 231 CE3 TRP A 670 32.062 -17.384 -9.623 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.175 -19.166 -11.791 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.858 -18.539 -9.556 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.915 -19.427 -10.638 1.00 0.00 C ATOM 0 H TRP A 670 28.729 -16.073 -8.814 1.00 0.00 H new ATOM 0 HA TRP A 670 31.487 -15.209 -8.928 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.882 -14.714 -10.427 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.358 -13.900 -10.907 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.291 -15.713 -12.999 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.392 -17.923 -13.736 1.00 0.00 H new ATOM 0 HE3 TRP A 670 32.028 -16.707 -8.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.215 -19.848 -12.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.431 -18.744 -8.664 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.531 -20.312 -10.579 1.00 0.00 H new ATOM 245 N SER A 671 29.302 -13.034 -7.859 1.00 0.00 N ATOM 246 CA SER A 671 29.197 -11.698 -7.212 1.00 0.00 C ATOM 247 C SER A 671 30.038 -11.680 -5.940 1.00 0.00 C ATOM 248 O SER A 671 30.570 -10.666 -5.533 1.00 0.00 O ATOM 249 CB SER A 671 27.717 -11.566 -6.851 1.00 0.00 C ATOM 250 OG SER A 671 27.355 -10.191 -6.856 1.00 0.00 O ATOM 0 H SER A 671 28.433 -13.567 -7.888 1.00 0.00 H new ATOM 0 HA SER A 671 29.547 -10.890 -7.854 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.106 -12.118 -7.565 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.530 -12.000 -5.869 1.00 0.00 H new ATOM 0 HG SER A 671 26.406 -10.102 -6.627 1.00 0.00 H new ATOM 256 N TRP A 672 30.137 -12.818 -5.305 1.00 0.00 N ATOM 257 CA TRP A 672 30.912 -12.931 -4.039 1.00 0.00 C ATOM 258 C TRP A 672 32.407 -12.779 -4.322 1.00 0.00 C ATOM 259 O TRP A 672 33.083 -11.935 -3.765 1.00 0.00 O ATOM 260 CB TRP A 672 30.615 -14.352 -3.541 1.00 0.00 C ATOM 261 CG TRP A 672 30.212 -14.321 -2.106 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.112 -13.705 -1.621 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.879 -14.932 -0.967 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.065 -13.890 -0.250 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.134 -14.641 0.201 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.049 -15.699 -0.836 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.537 -15.096 1.456 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.457 -16.160 0.426 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.704 -15.858 1.570 1.00 0.00 C ATOM 0 H TRP A 672 29.705 -13.688 -5.618 1.00 0.00 H new ATOM 0 HA TRP A 672 30.643 -12.164 -3.313 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.820 -14.796 -4.140 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.497 -14.980 -3.665 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.388 -13.158 -2.207 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.332 -13.518 0.353 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.637 -15.935 -1.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 29.952 -14.862 2.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.356 -16.751 0.516 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.025 -16.214 2.538 1.00 0.00 H new ATOM 280 N PHE A 673 32.912 -13.597 -5.205 1.00 0.00 N ATOM 281 CA PHE A 673 34.347 -13.535 -5.578 1.00 0.00 C ATOM 282 C PHE A 673 34.533 -12.504 -6.681 1.00 0.00 C ATOM 283 O PHE A 673 34.348 -12.779 -7.850 1.00 0.00 O ATOM 284 CB PHE A 673 34.676 -14.926 -6.097 1.00 0.00 C ATOM 285 CG PHE A 673 35.135 -15.802 -4.955 1.00 0.00 C ATOM 286 CD1 PHE A 673 36.229 -15.416 -4.172 1.00 0.00 C ATOM 287 CD2 PHE A 673 34.465 -17.000 -4.680 1.00 0.00 C ATOM 288 CE1 PHE A 673 36.653 -16.228 -3.114 1.00 0.00 C ATOM 289 CE2 PHE A 673 34.889 -17.813 -3.622 1.00 0.00 C ATOM 290 CZ PHE A 673 35.985 -17.427 -2.839 1.00 0.00 C ATOM 0 H PHE A 673 32.377 -14.318 -5.690 1.00 0.00 H new ATOM 0 HA PHE A 673 34.989 -13.250 -4.745 1.00 0.00 H new ATOM 0 HB2 PHE A 673 33.799 -15.364 -6.573 1.00 0.00 H new ATOM 0 HB3 PHE A 673 35.455 -14.866 -6.857 1.00 0.00 H new ATOM 0 HD1 PHE A 673 36.746 -14.492 -4.384 1.00 0.00 H new ATOM 0 HD2 PHE A 673 33.621 -17.297 -5.284 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.496 -15.929 -2.509 1.00 0.00 H new ATOM 0 HE2 PHE A 673 34.372 -18.737 -3.410 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.314 -18.054 -2.024 1.00 0.00 H new ATOM 300 N SER A 674 34.894 -11.324 -6.309 1.00 0.00 N ATOM 301 CA SER A 674 35.098 -10.236 -7.312 1.00 0.00 C ATOM 302 C SER A 674 36.424 -10.430 -8.054 1.00 0.00 C ATOM 303 O SER A 674 37.125 -9.484 -8.350 1.00 0.00 O ATOM 304 CB SER A 674 35.126 -8.945 -6.496 1.00 0.00 C ATOM 305 OG SER A 674 33.800 -8.598 -6.120 1.00 0.00 O ATOM 0 H SER A 674 35.062 -11.051 -5.341 1.00 0.00 H new ATOM 0 HA SER A 674 34.314 -10.226 -8.069 1.00 0.00 H new ATOM 0 HB2 SER A 674 35.745 -9.075 -5.609 1.00 0.00 H new ATOM 0 HB3 SER A 674 35.573 -8.141 -7.081 1.00 0.00 H new ATOM 0 HG SER A 674 33.815 -7.771 -5.595 1.00 0.00 H new ATOM 311 N ILE A 675 36.765 -11.650 -8.360 1.00 0.00 N ATOM 312 CA ILE A 675 38.031 -11.923 -9.089 1.00 0.00 C ATOM 313 C ILE A 675 38.017 -11.245 -10.447 1.00 0.00 C ATOM 314 O ILE A 675 38.988 -10.645 -10.861 1.00 0.00 O ATOM 315 CB ILE A 675 38.024 -13.440 -9.239 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.345 -14.058 -7.886 1.00 0.00 C ATOM 317 CG2 ILE A 675 39.046 -13.886 -10.288 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.642 -13.456 -7.363 1.00 0.00 C ATOM 0 H ILE A 675 36.214 -12.478 -8.133 1.00 0.00 H new ATOM 0 HA ILE A 675 38.917 -11.550 -8.575 1.00 0.00 H new ATOM 0 HB ILE A 675 37.042 -13.771 -9.575 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.533 -13.871 -7.184 1.00 0.00 H new ATOM 0 HG13 ILE A 675 38.442 -15.140 -7.979 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.024 -14.972 -10.379 1.00 0.00 H new ATOM 0 HG22 ILE A 675 38.800 -13.436 -11.250 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.043 -13.568 -9.983 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.881 -13.893 -6.393 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.449 -13.666 -8.064 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.526 -12.377 -7.256 1.00 0.00 H new ATOM 330 N THR A 676 36.933 -11.350 -11.156 1.00 0.00 N ATOM 331 CA THR A 676 36.865 -10.724 -12.500 1.00 0.00 C ATOM 332 C THR A 676 37.353 -9.269 -12.426 1.00 0.00 C ATOM 333 O THR A 676 37.751 -8.678 -13.410 1.00 0.00 O ATOM 334 CB THR A 676 35.384 -10.774 -12.872 1.00 0.00 C ATOM 335 OG1 THR A 676 35.213 -10.326 -14.209 1.00 0.00 O ATOM 336 CG2 THR A 676 34.583 -9.880 -11.921 1.00 0.00 C ATOM 0 H THR A 676 36.090 -11.843 -10.862 1.00 0.00 H new ATOM 0 HA THR A 676 37.491 -11.233 -13.233 1.00 0.00 H new ATOM 0 HB THR A 676 35.025 -11.800 -12.787 1.00 0.00 H new ATOM 0 HG1 THR A 676 34.263 -10.360 -14.446 1.00 0.00 H new ATOM 0 HG21 THR A 676 33.527 -9.918 -12.189 1.00 0.00 H new ATOM 0 HG22 THR A 676 34.710 -10.232 -10.897 1.00 0.00 H new ATOM 0 HG23 THR A 676 34.941 -8.853 -11.999 1.00 0.00 H new ATOM 344 N ASN A 677 37.348 -8.713 -11.241 1.00 0.00 N ATOM 345 CA ASN A 677 37.838 -7.317 -11.057 1.00 0.00 C ATOM 346 C ASN A 677 39.363 -7.332 -10.974 1.00 0.00 C ATOM 347 O ASN A 677 40.038 -6.436 -11.438 1.00 0.00 O ATOM 348 CB ASN A 677 37.233 -6.845 -9.733 1.00 0.00 C ATOM 349 CG ASN A 677 35.710 -6.978 -9.786 1.00 0.00 C ATOM 350 OD1 ASN A 677 35.184 -8.074 -9.783 1.00 0.00 O ATOM 351 ND2 ASN A 677 34.973 -5.903 -9.834 1.00 0.00 N ATOM 0 H ASN A 677 37.023 -9.171 -10.389 1.00 0.00 H new ATOM 0 HA ASN A 677 37.555 -6.659 -11.878 1.00 0.00 H new ATOM 0 HB2 ASN A 677 37.631 -7.437 -8.909 1.00 0.00 H new ATOM 0 HB3 ASN A 677 37.511 -5.808 -9.544 1.00 0.00 H new ATOM 0 HD21 ASN A 677 33.957 -5.983 -9.869 1.00 0.00 H new ATOM 0 HD22 ASN A 677 35.413 -4.983 -9.837 1.00 0.00 H new ATOM 358 N TRP A 678 39.905 -8.361 -10.379 1.00 0.00 N ATOM 359 CA TRP A 678 41.370 -8.475 -10.251 1.00 0.00 C ATOM 360 C TRP A 678 41.968 -9.032 -11.545 1.00 0.00 C ATOM 361 O TRP A 678 43.105 -8.764 -11.884 1.00 0.00 O ATOM 362 CB TRP A 678 41.569 -9.421 -9.068 1.00 0.00 C ATOM 363 CG TRP A 678 42.076 -10.730 -9.543 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.338 -11.800 -9.838 1.00 0.00 C ATOM 365 CD2 TRP A 678 43.431 -11.085 -9.791 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.183 -12.830 -10.233 1.00 0.00 N ATOM 367 CE2 TRP A 678 43.502 -12.419 -10.221 1.00 0.00 C ATOM 368 CE3 TRP A 678 44.581 -10.354 -9.665 1.00 0.00 C ATOM 369 CZ2 TRP A 678 44.726 -13.017 -10.524 1.00 0.00 C ATOM 370 CZ3 TRP A 678 45.829 -10.925 -9.962 1.00 0.00 C ATOM 371 CH2 TRP A 678 45.902 -12.264 -10.393 1.00 0.00 C ATOM 0 H TRP A 678 39.379 -9.135 -9.973 1.00 0.00 H new ATOM 0 HA TRP A 678 41.868 -7.520 -10.084 1.00 0.00 H new ATOM 0 HB2 TRP A 678 42.272 -8.986 -8.358 1.00 0.00 H new ATOM 0 HB3 TRP A 678 40.626 -9.558 -8.539 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.261 -11.857 -9.780 1.00 0.00 H new ATOM 0 HE1 TRP A 678 41.871 -13.765 -10.497 1.00 0.00 H new ATOM 0 HE3 TRP A 678 44.528 -9.327 -9.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.767 -14.044 -10.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.731 -10.339 -9.860 1.00 0.00 H new ATOM 0 HH2 TRP A 678 46.859 -12.709 -10.622 1.00 0.00 H new ATOM 382 N LEU A 679 41.203 -9.802 -12.268 1.00 0.00 N ATOM 383 CA LEU A 679 41.711 -10.380 -13.543 1.00 0.00 C ATOM 384 C LEU A 679 41.673 -9.331 -14.659 1.00 0.00 C ATOM 385 O LEU A 679 42.327 -9.466 -15.673 1.00 0.00 O ATOM 386 CB LEU A 679 40.770 -11.529 -13.868 1.00 0.00 C ATOM 387 CG LEU A 679 41.279 -12.817 -13.217 1.00 0.00 C ATOM 388 CD1 LEU A 679 40.551 -13.988 -13.837 1.00 0.00 C ATOM 389 CD2 LEU A 679 42.781 -12.994 -13.462 1.00 0.00 C ATOM 0 H LEU A 679 40.244 -10.057 -12.030 1.00 0.00 H new ATOM 0 HA LEU A 679 42.745 -10.713 -13.453 1.00 0.00 H new ATOM 0 HB2 LEU A 679 39.766 -11.302 -13.509 1.00 0.00 H new ATOM 0 HB3 LEU A 679 40.700 -11.660 -14.948 1.00 0.00 H new ATOM 0 HG LEU A 679 41.100 -12.765 -12.143 1.00 0.00 H new ATOM 0 HD11 LEU A 679 40.902 -14.915 -13.384 1.00 0.00 H new ATOM 0 HD12 LEU A 679 39.480 -13.883 -13.665 1.00 0.00 H new ATOM 0 HD13 LEU A 679 40.746 -14.011 -14.909 1.00 0.00 H new ATOM 0 HD21 LEU A 679 43.120 -13.916 -12.990 1.00 0.00 H new ATOM 0 HD22 LEU A 679 42.971 -13.044 -14.534 1.00 0.00 H new ATOM 0 HD23 LEU A 679 43.321 -12.148 -13.036 1.00 0.00 H new ATOM 401 N TRP A 680 40.909 -8.286 -14.482 1.00 0.00 N ATOM 402 CA TRP A 680 40.831 -7.232 -15.534 1.00 0.00 C ATOM 403 C TRP A 680 42.174 -6.488 -15.630 1.00 0.00 C ATOM 404 O TRP A 680 42.496 -5.897 -16.641 1.00 0.00 O ATOM 405 CB TRP A 680 39.675 -6.316 -15.083 1.00 0.00 C ATOM 406 CG TRP A 680 40.142 -4.911 -14.856 1.00 0.00 C ATOM 407 CD1 TRP A 680 40.215 -4.309 -13.648 1.00 0.00 C ATOM 408 CD2 TRP A 680 40.585 -3.923 -15.832 1.00 0.00 C ATOM 409 NE1 TRP A 680 40.678 -3.020 -13.816 1.00 0.00 N ATOM 410 CE2 TRP A 680 40.923 -2.733 -15.144 1.00 0.00 C ATOM 411 CE3 TRP A 680 40.729 -3.943 -17.232 1.00 0.00 C ATOM 412 CZ2 TRP A 680 41.385 -1.603 -15.820 1.00 0.00 C ATOM 413 CZ3 TRP A 680 41.195 -2.808 -17.915 1.00 0.00 C ATOM 414 CH2 TRP A 680 41.522 -1.640 -17.211 1.00 0.00 C ATOM 0 H TRP A 680 40.336 -8.117 -13.655 1.00 0.00 H new ATOM 0 HA TRP A 680 40.643 -7.628 -16.532 1.00 0.00 H new ATOM 0 HB2 TRP A 680 38.890 -6.321 -15.839 1.00 0.00 H new ATOM 0 HB3 TRP A 680 39.237 -6.707 -14.165 1.00 0.00 H new ATOM 0 HD1 TRP A 680 39.953 -4.763 -12.704 1.00 0.00 H new ATOM 0 HE1 TRP A 680 40.822 -2.360 -13.052 1.00 0.00 H new ATOM 0 HE3 TRP A 680 40.480 -4.837 -17.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 41.635 -0.706 -15.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 41.302 -2.835 -18.989 1.00 0.00 H new ATOM 0 HH2 TRP A 680 41.879 -0.770 -17.743 1.00 0.00 H new ATOM 425 N TYR A 681 42.967 -6.543 -14.590 1.00 0.00 N ATOM 426 CA TYR A 681 44.299 -5.867 -14.628 1.00 0.00 C ATOM 427 C TYR A 681 45.256 -6.689 -15.502 1.00 0.00 C ATOM 428 O TYR A 681 46.246 -6.181 -15.993 1.00 0.00 O ATOM 429 CB TYR A 681 44.771 -5.840 -13.171 1.00 0.00 C ATOM 430 CG TYR A 681 46.150 -5.227 -13.096 1.00 0.00 C ATOM 431 CD1 TYR A 681 46.307 -3.841 -13.208 1.00 0.00 C ATOM 432 CD2 TYR A 681 47.270 -6.046 -12.914 1.00 0.00 C ATOM 433 CE1 TYR A 681 47.585 -3.273 -13.138 1.00 0.00 C ATOM 434 CE2 TYR A 681 48.548 -5.480 -12.845 1.00 0.00 C ATOM 435 CZ TYR A 681 48.706 -4.093 -12.956 1.00 0.00 C ATOM 436 OH TYR A 681 49.965 -3.534 -12.888 1.00 0.00 O ATOM 0 H TYR A 681 42.750 -7.026 -13.718 1.00 0.00 H new ATOM 0 HA TYR A 681 44.257 -4.863 -15.049 1.00 0.00 H new ATOM 0 HB2 TYR A 681 44.073 -5.265 -12.563 1.00 0.00 H new ATOM 0 HB3 TYR A 681 44.789 -6.852 -12.765 1.00 0.00 H new ATOM 0 HD1 TYR A 681 45.442 -3.209 -13.348 1.00 0.00 H new ATOM 0 HD2 TYR A 681 47.148 -7.116 -12.827 1.00 0.00 H new ATOM 0 HE1 TYR A 681 47.706 -2.203 -13.224 1.00 0.00 H new ATOM 0 HE2 TYR A 681 49.412 -6.113 -12.706 1.00 0.00 H new ATOM 0 HH TYR A 681 50.631 -4.242 -12.758 1.00 0.00 H new ATOM 446 N ILE A 682 44.977 -7.949 -15.697 1.00 0.00 N ATOM 447 CA ILE A 682 45.879 -8.783 -16.531 1.00 0.00 C ATOM 448 C ILE A 682 45.147 -9.352 -17.746 1.00 0.00 C ATOM 449 O ILE A 682 45.755 -9.872 -18.662 1.00 0.00 O ATOM 450 CB ILE A 682 46.346 -9.899 -15.622 1.00 0.00 C ATOM 451 CG1 ILE A 682 45.183 -10.439 -14.805 1.00 0.00 C ATOM 452 CG2 ILE A 682 47.435 -9.381 -14.683 1.00 0.00 C ATOM 453 CD1 ILE A 682 45.403 -11.924 -14.580 1.00 0.00 C ATOM 0 H ILE A 682 44.165 -8.433 -15.315 1.00 0.00 H new ATOM 0 HA ILE A 682 46.710 -8.197 -16.924 1.00 0.00 H new ATOM 0 HB ILE A 682 46.749 -10.704 -16.237 1.00 0.00 H new ATOM 0 HG12 ILE A 682 45.116 -9.917 -13.851 1.00 0.00 H new ATOM 0 HG13 ILE A 682 44.242 -10.270 -15.328 1.00 0.00 H new ATOM 0 HG21 ILE A 682 47.767 -10.189 -14.031 1.00 0.00 H new ATOM 0 HG22 ILE A 682 48.279 -9.018 -15.270 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.036 -8.567 -14.078 1.00 0.00 H new ATOM 0 HD11 ILE A 682 44.578 -12.330 -13.995 1.00 0.00 H new ATOM 0 HD12 ILE A 682 45.451 -12.435 -15.542 1.00 0.00 H new ATOM 0 HD13 ILE A 682 46.338 -12.076 -14.042 1.00 0.00 H new ATOM 465 N LYS A 683 43.851 -9.260 -17.758 1.00 0.00 N ATOM 466 CA LYS A 683 43.072 -9.798 -18.911 1.00 0.00 C ATOM 467 C LYS A 683 43.375 -8.993 -20.177 1.00 0.00 C ATOM 468 O LYS A 683 43.233 -7.782 -20.132 1.00 0.00 O ATOM 469 CB LYS A 683 41.604 -9.634 -18.511 1.00 0.00 C ATOM 470 CG LYS A 683 41.055 -10.973 -18.014 1.00 0.00 C ATOM 471 CD LYS A 683 39.525 -10.949 -18.069 1.00 0.00 C ATOM 472 CE LYS A 683 38.981 -12.360 -17.824 1.00 0.00 C ATOM 473 NZ LYS A 683 38.209 -12.260 -16.554 1.00 0.00 N ATOM 474 OXT LYS A 683 43.745 -9.600 -21.167 1.00 0.00 O ATOM 0 H LYS A 683 43.292 -8.835 -17.018 1.00 0.00 H new ATOM 0 HA LYS A 683 43.322 -10.837 -19.127 1.00 0.00 H new ATOM 0 HB2 LYS A 683 41.511 -8.879 -17.730 1.00 0.00 H new ATOM 0 HB3 LYS A 683 41.021 -9.284 -19.363 1.00 0.00 H new ATOM 0 HG2 LYS A 683 41.439 -11.787 -18.629 1.00 0.00 H new ATOM 0 HG3 LYS A 683 41.390 -11.159 -16.994 1.00 0.00 H new ATOM 0 HD2 LYS A 683 39.135 -10.262 -17.318 1.00 0.00 H new ATOM 0 HD3 LYS A 683 39.191 -10.583 -19.040 1.00 0.00 H new ATOM 0 HE2 LYS A 683 38.346 -12.687 -18.647 1.00 0.00 H new ATOM 0 HE3 LYS A 683 39.790 -13.086 -17.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 38.036 -13.214 -16.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 38.752 -11.706 -15.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 37.299 -11.790 -16.737 1.00 0.00 H new TER 488 LYS A 683