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 -110:sc= -1.14 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.221 K(o=-0.22,f=-1.1!) 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 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ -165:sc=-0.00207 (180deg=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 17.014 -24.644 -9.416 1.00 0.00 N ATOM 2 CA GLU A 657 17.875 -25.440 -8.496 1.00 0.00 C ATOM 3 C GLU A 657 19.183 -24.697 -8.219 1.00 0.00 C ATOM 4 O GLU A 657 19.475 -23.686 -8.829 1.00 0.00 O ATOM 5 CB GLU A 657 18.147 -26.748 -9.241 1.00 0.00 C ATOM 6 CG GLU A 657 16.848 -27.547 -9.362 1.00 0.00 C ATOM 7 CD GLU A 657 17.170 -28.983 -9.782 1.00 0.00 C ATOM 8 OE1 GLU A 657 17.954 -29.619 -9.097 1.00 0.00 O ATOM 9 OE2 GLU A 657 16.627 -29.421 -10.784 1.00 0.00 O ATOM 0 HA GLU A 657 17.399 -25.612 -7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 657 18.550 -26.537 -10.232 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.898 -27.333 -8.709 1.00 0.00 H new ATOM 0 HG2 GLU A 657 16.317 -27.545 -8.410 1.00 0.00 H new ATOM 0 HG3 GLU A 657 16.189 -27.081 -10.095 1.00 0.00 H new ATOM 18 N LYS A 658 19.974 -25.190 -7.303 1.00 0.00 N ATOM 19 CA LYS A 658 21.265 -24.514 -6.984 1.00 0.00 C ATOM 20 C LYS A 658 22.405 -25.537 -6.953 1.00 0.00 C ATOM 21 O LYS A 658 23.263 -25.498 -6.093 1.00 0.00 O ATOM 22 CB LYS A 658 21.060 -23.891 -5.601 1.00 0.00 C ATOM 23 CG LYS A 658 20.690 -24.982 -4.592 1.00 0.00 C ATOM 24 CD LYS A 658 20.719 -24.402 -3.178 1.00 0.00 C ATOM 25 CE LYS A 658 19.559 -23.418 -3.004 1.00 0.00 C ATOM 26 NZ LYS A 658 19.672 -22.937 -1.600 1.00 0.00 N ATOM 0 H LYS A 658 19.781 -26.033 -6.762 1.00 0.00 H new ATOM 0 HA LYS A 658 21.533 -23.765 -7.729 1.00 0.00 H new ATOM 0 HB2 LYS A 658 21.970 -23.382 -5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 658 20.272 -23.139 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 658 19.698 -25.376 -4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 658 21.389 -25.815 -4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 658 20.643 -25.204 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS A 658 21.668 -23.896 -3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 658 19.632 -22.592 -3.712 1.00 0.00 H new ATOM 0 HE3 LYS A 658 18.599 -23.904 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 18.910 -22.257 -1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 19.592 -23.744 -0.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 20.593 -22.473 -1.465 1.00 0.00 H new ATOM 40 N ASP A 659 22.417 -26.452 -7.886 1.00 0.00 N ATOM 41 CA ASP A 659 23.500 -27.479 -7.912 1.00 0.00 C ATOM 42 C ASP A 659 24.751 -26.910 -8.585 1.00 0.00 C ATOM 43 O ASP A 659 24.758 -25.791 -9.060 1.00 0.00 O ATOM 44 CB ASP A 659 22.927 -28.635 -8.734 1.00 0.00 C ATOM 45 CG ASP A 659 22.110 -29.554 -7.825 1.00 0.00 C ATOM 46 OD1 ASP A 659 22.623 -29.935 -6.785 1.00 0.00 O ATOM 47 OD2 ASP A 659 20.984 -29.859 -8.182 1.00 0.00 O ATOM 0 H ASP A 659 21.725 -26.533 -8.631 1.00 0.00 H new ATOM 0 HA ASP A 659 23.795 -27.796 -6.912 1.00 0.00 H new ATOM 0 HB2 ASP A 659 22.299 -28.248 -9.536 1.00 0.00 H new ATOM 0 HB3 ASP A 659 23.735 -29.196 -9.204 1.00 0.00 H new ATOM 52 N LEU A 660 25.810 -27.675 -8.629 1.00 0.00 N ATOM 53 CA LEU A 660 27.064 -27.180 -9.273 1.00 0.00 C ATOM 54 C LEU A 660 26.888 -27.104 -10.787 1.00 0.00 C ATOM 55 O LEU A 660 27.540 -26.335 -11.465 1.00 0.00 O ATOM 56 CB LEU A 660 28.131 -28.213 -8.908 1.00 0.00 C ATOM 57 CG LEU A 660 28.307 -28.251 -7.391 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.243 -29.401 -7.013 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.908 -26.927 -6.914 1.00 0.00 C ATOM 0 H LEU A 660 25.862 -28.620 -8.248 1.00 0.00 H new ATOM 0 HA LEU A 660 27.333 -26.179 -8.936 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.840 -29.197 -9.276 1.00 0.00 H new ATOM 0 HB3 LEU A 660 29.076 -27.960 -9.388 1.00 0.00 H new ATOM 0 HG LEU A 660 27.337 -28.402 -6.917 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.368 -29.427 -5.931 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.815 -30.345 -7.352 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.213 -29.251 -7.487 1.00 0.00 H new ATOM 0 HD21 LEU A 660 29.034 -26.954 -5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.878 -26.776 -7.388 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.241 -26.107 -7.182 1.00 0.00 H new ATOM 71 N LEU A 661 26.009 -27.902 -11.315 1.00 0.00 N ATOM 72 CA LEU A 661 25.772 -27.895 -12.785 1.00 0.00 C ATOM 73 C LEU A 661 25.003 -26.651 -13.190 1.00 0.00 C ATOM 74 O LEU A 661 25.369 -25.931 -14.099 1.00 0.00 O ATOM 75 CB LEU A 661 24.943 -29.145 -13.048 1.00 0.00 C ATOM 76 CG LEU A 661 25.889 -30.327 -13.230 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.517 -31.435 -12.251 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.778 -30.844 -14.663 1.00 0.00 C ATOM 0 H LEU A 661 25.439 -28.565 -10.789 1.00 0.00 H new ATOM 0 HA LEU A 661 26.701 -27.889 -13.355 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.263 -29.330 -12.217 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.329 -29.011 -13.939 1.00 0.00 H new ATOM 0 HG LEU A 661 26.914 -30.010 -13.037 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.194 -32.279 -12.382 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.597 -31.061 -11.230 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.493 -31.758 -12.439 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.453 -31.689 -14.798 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.754 -31.163 -14.857 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.048 -30.049 -15.358 1.00 0.00 H new ATOM 90 N ALA A 662 23.942 -26.409 -12.505 1.00 0.00 N ATOM 91 CA ALA A 662 23.099 -25.221 -12.795 1.00 0.00 C ATOM 92 C ALA A 662 23.902 -23.950 -12.554 1.00 0.00 C ATOM 93 O ALA A 662 23.929 -23.412 -11.464 1.00 0.00 O ATOM 94 CB ALA A 662 21.941 -25.311 -11.804 1.00 0.00 C ATOM 0 H ALA A 662 23.608 -26.992 -11.737 1.00 0.00 H new ATOM 0 HA ALA A 662 22.752 -25.196 -13.828 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.269 -24.466 -11.952 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.396 -26.241 -11.965 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.331 -25.290 -10.786 1.00 0.00 H new ATOM 100 N LEU A 663 24.560 -23.473 -13.566 1.00 0.00 N ATOM 101 CA LEU A 663 25.375 -22.240 -13.412 1.00 0.00 C ATOM 102 C LEU A 663 24.490 -21.012 -13.202 1.00 0.00 C ATOM 103 O LEU A 663 24.967 -19.956 -12.836 1.00 0.00 O ATOM 104 CB LEU A 663 26.209 -22.151 -14.684 1.00 0.00 C ATOM 105 CG LEU A 663 27.487 -22.962 -14.453 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.764 -23.859 -15.652 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.665 -22.012 -14.236 1.00 0.00 C ATOM 0 H LEU A 663 24.570 -23.885 -14.499 1.00 0.00 H new ATOM 0 HA LEU A 663 26.014 -22.276 -12.530 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.654 -22.545 -15.535 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.450 -21.113 -14.913 1.00 0.00 H new ATOM 0 HG LEU A 663 27.356 -23.586 -13.569 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.675 -24.431 -15.476 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.928 -24.544 -15.795 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.887 -23.246 -16.545 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.574 -22.591 -14.072 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.791 -21.381 -15.116 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.472 -21.386 -13.365 1.00 0.00 H new ATOM 119 N ASP A 664 23.205 -21.144 -13.385 1.00 0.00 N ATOM 120 CA ASP A 664 22.309 -19.978 -13.138 1.00 0.00 C ATOM 121 C ASP A 664 22.441 -19.569 -11.665 1.00 0.00 C ATOM 122 O ASP A 664 22.194 -18.439 -11.293 1.00 0.00 O ATOM 123 CB ASP A 664 20.897 -20.480 -13.439 1.00 0.00 C ATOM 124 CG ASP A 664 20.097 -19.373 -14.128 1.00 0.00 C ATOM 125 OD1 ASP A 664 19.518 -18.562 -13.424 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.077 -19.355 -15.347 1.00 0.00 O ATOM 0 H ASP A 664 22.740 -21.999 -13.691 1.00 0.00 H new ATOM 0 HA ASP A 664 22.552 -19.111 -13.752 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.942 -21.362 -14.078 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.402 -20.780 -12.515 1.00 0.00 H new ATOM 131 N SER A 665 22.846 -20.496 -10.832 1.00 0.00 N ATOM 132 CA SER A 665 23.023 -20.198 -9.380 1.00 0.00 C ATOM 133 C SER A 665 24.473 -19.783 -9.097 1.00 0.00 C ATOM 134 O SER A 665 24.775 -19.207 -8.070 1.00 0.00 O ATOM 135 CB SER A 665 22.689 -21.506 -8.664 1.00 0.00 C ATOM 136 OG SER A 665 21.341 -21.863 -8.941 1.00 0.00 O ATOM 0 H SER A 665 23.063 -21.456 -11.101 1.00 0.00 H new ATOM 0 HA SER A 665 22.388 -19.378 -9.046 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.362 -22.297 -8.995 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.834 -21.393 -7.590 1.00 0.00 H new ATOM 0 HG SER A 665 20.801 -21.758 -8.130 1.00 0.00 H new ATOM 142 N TRP A 666 25.367 -20.054 -10.013 1.00 0.00 N ATOM 143 CA TRP A 666 26.795 -19.657 -9.822 1.00 0.00 C ATOM 144 C TRP A 666 26.913 -18.136 -9.886 1.00 0.00 C ATOM 145 O TRP A 666 27.742 -17.538 -9.228 1.00 0.00 O ATOM 146 CB TRP A 666 27.542 -20.274 -10.998 1.00 0.00 C ATOM 147 CG TRP A 666 27.986 -21.648 -10.672 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.255 -22.769 -10.791 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.272 -22.045 -10.185 1.00 0.00 C ATOM 150 NE1 TRP A 666 28.040 -23.851 -10.434 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.301 -23.445 -10.033 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.401 -21.307 -9.872 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.444 -24.100 -9.575 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.562 -21.948 -9.405 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.583 -23.346 -9.257 1.00 0.00 C ATOM 0 H TRP A 666 25.168 -20.536 -10.890 1.00 0.00 H new ATOM 0 HA TRP A 666 27.191 -19.989 -8.862 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.896 -20.294 -11.876 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.405 -19.658 -11.251 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.225 -22.818 -11.112 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.730 -24.822 -10.463 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.390 -20.233 -9.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.452 -25.175 -9.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.438 -21.366 -9.160 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.475 -23.839 -8.899 1.00 0.00 H new ATOM 166 N LYS A 667 26.084 -17.505 -10.678 1.00 0.00 N ATOM 167 CA LYS A 667 26.130 -16.017 -10.798 1.00 0.00 C ATOM 168 C LYS A 667 26.108 -15.366 -9.415 1.00 0.00 C ATOM 169 O LYS A 667 26.837 -14.431 -9.146 1.00 0.00 O ATOM 170 CB LYS A 667 24.858 -15.654 -11.568 1.00 0.00 C ATOM 171 CG LYS A 667 24.943 -16.218 -12.988 1.00 0.00 C ATOM 172 CD LYS A 667 24.220 -15.278 -13.955 1.00 0.00 C ATOM 173 CE LYS A 667 25.080 -14.037 -14.202 1.00 0.00 C ATOM 174 NZ LYS A 667 24.908 -13.731 -15.649 1.00 0.00 N ATOM 0 H LYS A 667 25.373 -17.960 -11.250 1.00 0.00 H new ATOM 0 HA LYS A 667 27.036 -15.672 -11.296 1.00 0.00 H new ATOM 0 HB2 LYS A 667 23.983 -16.057 -11.057 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.737 -14.571 -11.602 1.00 0.00 H new ATOM 0 HG2 LYS A 667 25.986 -16.330 -13.284 1.00 0.00 H new ATOM 0 HG3 LYS A 667 24.493 -17.210 -13.024 1.00 0.00 H new ATOM 0 HD2 LYS A 667 24.023 -15.790 -14.897 1.00 0.00 H new ATOM 0 HD3 LYS A 667 23.254 -14.987 -13.542 1.00 0.00 H new ATOM 0 HE2 LYS A 667 24.756 -13.202 -13.581 1.00 0.00 H new ATOM 0 HE3 LYS A 667 26.126 -14.227 -13.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 25.469 -12.890 -15.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 25.231 -14.541 -16.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 23.904 -13.548 -15.848 1.00 0.00 H new ATOM 188 N ASN A 668 25.292 -15.873 -8.527 1.00 0.00 N ATOM 189 CA ASN A 668 25.247 -15.304 -7.151 1.00 0.00 C ATOM 190 C ASN A 668 26.599 -15.534 -6.482 1.00 0.00 C ATOM 191 O ASN A 668 27.017 -14.780 -5.624 1.00 0.00 O ATOM 192 CB ASN A 668 24.134 -16.062 -6.426 1.00 0.00 C ATOM 193 CG ASN A 668 23.404 -15.111 -5.476 1.00 0.00 C ATOM 194 OD1 ASN A 668 23.176 -13.963 -5.803 1.00 0.00 O ATOM 195 ND2 ASN A 668 23.025 -15.544 -4.304 1.00 0.00 N ATOM 0 H ASN A 668 24.658 -16.654 -8.696 1.00 0.00 H new ATOM 0 HA ASN A 668 25.050 -14.232 -7.139 1.00 0.00 H new ATOM 0 HB2 ASN A 668 23.433 -16.480 -7.149 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.553 -16.899 -5.868 1.00 0.00 H new ATOM 0 HD21 ASN A 668 22.537 -14.919 -3.663 1.00 0.00 H new ATOM 0 HD22 ASN A 668 23.217 -16.508 -4.030 1.00 0.00 H new ATOM 202 N LEU A 669 27.297 -16.563 -6.887 1.00 0.00 N ATOM 203 CA LEU A 669 28.632 -16.823 -6.288 1.00 0.00 C ATOM 204 C LEU A 669 29.673 -15.944 -6.982 1.00 0.00 C ATOM 205 O LEU A 669 30.606 -15.468 -6.367 1.00 0.00 O ATOM 206 CB LEU A 669 28.908 -18.300 -6.550 1.00 0.00 C ATOM 207 CG LEU A 669 30.119 -18.736 -5.730 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.892 -20.152 -5.208 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.367 -18.705 -6.613 1.00 0.00 C ATOM 0 H LEU A 669 27.000 -17.228 -7.601 1.00 0.00 H new ATOM 0 HA LEU A 669 28.670 -16.597 -5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.037 -18.898 -6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.094 -18.465 -7.611 1.00 0.00 H new ATOM 0 HG LEU A 669 30.256 -18.058 -4.888 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.755 -20.466 -4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.001 -20.170 -4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.757 -20.832 -6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.233 -19.016 -6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.234 -19.384 -7.455 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.525 -17.693 -6.985 1.00 0.00 H new ATOM 221 N TRP A 670 29.505 -15.708 -8.261 1.00 0.00 N ATOM 222 CA TRP A 670 30.472 -14.838 -8.990 1.00 0.00 C ATOM 223 C TRP A 670 30.451 -13.448 -8.360 1.00 0.00 C ATOM 224 O TRP A 670 31.453 -12.762 -8.306 1.00 0.00 O ATOM 225 CB TRP A 670 29.973 -14.798 -10.430 1.00 0.00 C ATOM 226 CG TRP A 670 30.396 -16.027 -11.179 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.977 -16.321 -12.426 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.290 -17.121 -10.782 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.550 -17.510 -12.830 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.365 -18.044 -11.855 1.00 0.00 C ATOM 231 CE3 TRP A 670 32.036 -17.408 -9.618 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.146 -19.198 -11.780 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.822 -18.570 -9.543 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.876 -19.461 -10.622 1.00 0.00 C ATOM 0 H TRP A 670 28.742 -16.080 -8.827 1.00 0.00 H new ATOM 0 HA TRP A 670 31.498 -15.204 -8.946 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.886 -14.718 -10.440 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.363 -13.911 -10.929 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.300 -15.721 -13.016 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.390 -17.941 -13.740 1.00 0.00 H new ATOM 0 HE3 TRP A 670 32.002 -16.729 -8.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.185 -19.883 -12.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.388 -18.778 -8.647 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.483 -20.352 -10.557 1.00 0.00 H new ATOM 245 N SER A 671 29.314 -13.036 -7.869 1.00 0.00 N ATOM 246 CA SER A 671 29.210 -11.699 -7.224 1.00 0.00 C ATOM 247 C SER A 671 30.033 -11.688 -5.939 1.00 0.00 C ATOM 248 O SER A 671 30.550 -10.672 -5.516 1.00 0.00 O ATOM 249 CB SER A 671 27.726 -11.552 -6.887 1.00 0.00 C ATOM 250 OG SER A 671 27.403 -10.172 -6.779 1.00 0.00 O ATOM 0 H SER A 671 28.447 -13.573 -7.888 1.00 0.00 H new ATOM 0 HA SER A 671 29.576 -10.894 -7.861 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.118 -12.020 -7.661 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.501 -12.064 -5.951 1.00 0.00 H new ATOM 0 HG SER A 671 26.452 -10.074 -6.565 1.00 0.00 H new ATOM 256 N TRP A 672 30.129 -12.827 -5.305 1.00 0.00 N ATOM 257 CA TRP A 672 30.883 -12.937 -4.025 1.00 0.00 C ATOM 258 C TRP A 672 32.381 -12.747 -4.267 1.00 0.00 C ATOM 259 O TRP A 672 33.049 -12.001 -3.577 1.00 0.00 O ATOM 260 CB TRP A 672 30.605 -14.367 -3.545 1.00 0.00 C ATOM 261 CG TRP A 672 30.211 -14.356 -2.106 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.107 -13.757 -1.609 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.892 -14.969 -0.975 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.071 -13.954 -0.239 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.151 -14.697 0.198 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.071 -15.725 -0.858 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.566 -15.159 1.448 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.492 -16.192 0.398 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.741 -15.910 1.549 1.00 0.00 C ATOM 0 H TRP A 672 29.709 -13.699 -5.627 1.00 0.00 H new ATOM 0 HA TRP A 672 30.582 -12.181 -3.300 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.811 -14.812 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.493 -14.984 -3.683 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.373 -13.214 -2.186 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.338 -13.595 0.372 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.656 -15.948 -1.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 29.984 -14.938 2.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.400 -16.772 0.478 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.070 -16.273 2.512 1.00 0.00 H new ATOM 280 N PHE A 673 32.903 -13.423 -5.254 1.00 0.00 N ATOM 281 CA PHE A 673 34.347 -13.310 -5.581 1.00 0.00 C ATOM 282 C PHE A 673 34.574 -12.122 -6.506 1.00 0.00 C ATOM 283 O PHE A 673 34.512 -12.231 -7.714 1.00 0.00 O ATOM 284 CB PHE A 673 34.684 -14.605 -6.302 1.00 0.00 C ATOM 285 CG PHE A 673 35.122 -15.646 -5.301 1.00 0.00 C ATOM 286 CD1 PHE A 673 36.337 -15.497 -4.622 1.00 0.00 C ATOM 287 CD2 PHE A 673 34.313 -16.761 -5.051 1.00 0.00 C ATOM 288 CE1 PHE A 673 36.743 -16.463 -3.693 1.00 0.00 C ATOM 289 CE2 PHE A 673 34.719 -17.727 -4.122 1.00 0.00 C ATOM 290 CZ PHE A 673 35.934 -17.577 -3.444 1.00 0.00 C ATOM 0 H PHE A 673 32.378 -14.058 -5.855 1.00 0.00 H new ATOM 0 HA PHE A 673 34.965 -13.158 -4.696 1.00 0.00 H new ATOM 0 HB2 PHE A 673 33.815 -14.961 -6.855 1.00 0.00 H new ATOM 0 HB3 PHE A 673 35.476 -14.431 -7.031 1.00 0.00 H new ATOM 0 HD1 PHE A 673 36.961 -14.637 -4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 673 33.376 -16.876 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.680 -16.348 -3.169 1.00 0.00 H new ATOM 0 HE2 PHE A 673 34.095 -18.587 -3.929 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.248 -18.322 -2.728 1.00 0.00 H new ATOM 300 N SER A 674 34.835 -10.994 -5.936 1.00 0.00 N ATOM 301 CA SER A 674 35.073 -9.766 -6.749 1.00 0.00 C ATOM 302 C SER A 674 36.530 -9.714 -7.222 1.00 0.00 C ATOM 303 O SER A 674 37.148 -8.667 -7.248 1.00 0.00 O ATOM 304 CB SER A 674 34.775 -8.602 -5.806 1.00 0.00 C ATOM 305 OG SER A 674 33.418 -8.674 -5.386 1.00 0.00 O ATOM 0 H SER A 674 34.897 -10.859 -4.927 1.00 0.00 H new ATOM 0 HA SER A 674 34.449 -9.738 -7.642 1.00 0.00 H new ATOM 0 HB2 SER A 674 35.438 -8.640 -4.942 1.00 0.00 H new ATOM 0 HB3 SER A 674 34.962 -7.654 -6.310 1.00 0.00 H new ATOM 0 HG SER A 674 33.223 -7.929 -4.779 1.00 0.00 H new ATOM 311 N ILE A 675 37.079 -10.837 -7.598 1.00 0.00 N ATOM 312 CA ILE A 675 38.486 -10.871 -8.075 1.00 0.00 C ATOM 313 C ILE A 675 38.657 -9.960 -9.276 1.00 0.00 C ATOM 314 O ILE A 675 39.598 -9.197 -9.360 1.00 0.00 O ATOM 315 CB ILE A 675 38.691 -12.330 -8.463 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.828 -13.151 -7.189 1.00 0.00 C ATOM 317 CG2 ILE A 675 39.939 -12.485 -9.336 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.931 -12.546 -6.330 1.00 0.00 C ATOM 0 H ILE A 675 36.605 -11.740 -7.594 1.00 0.00 H new ATOM 0 HA ILE A 675 39.204 -10.528 -7.330 1.00 0.00 H new ATOM 0 HB ILE A 675 37.836 -12.681 -9.041 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.885 -13.159 -6.642 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.064 -14.187 -7.432 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.068 -13.534 -9.603 1.00 0.00 H new ATOM 0 HG22 ILE A 675 39.825 -11.891 -10.243 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.814 -12.140 -8.785 1.00 0.00 H new ATOM 0 HD11 ILE A 675 40.038 -13.126 -5.414 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.871 -12.561 -6.881 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.674 -11.517 -6.079 1.00 0.00 H new ATOM 330 N THR A 676 37.762 -10.039 -10.218 1.00 0.00 N ATOM 331 CA THR A 676 37.882 -9.179 -11.422 1.00 0.00 C ATOM 332 C THR A 676 38.132 -7.727 -10.995 1.00 0.00 C ATOM 333 O THR A 676 38.637 -6.916 -11.746 1.00 0.00 O ATOM 334 CB THR A 676 36.529 -9.295 -12.121 1.00 0.00 C ATOM 335 OG1 THR A 676 35.499 -8.916 -11.219 1.00 0.00 O ATOM 336 CG2 THR A 676 36.310 -10.738 -12.572 1.00 0.00 C ATOM 0 H THR A 676 36.954 -10.661 -10.205 1.00 0.00 H new ATOM 0 HA THR A 676 38.706 -9.478 -12.070 1.00 0.00 H new ATOM 0 HB THR A 676 36.510 -8.638 -12.991 1.00 0.00 H new ATOM 0 HG1 THR A 676 34.630 -8.988 -11.666 1.00 0.00 H new ATOM 0 HG21 THR A 676 35.344 -10.821 -13.071 1.00 0.00 H new ATOM 0 HG22 THR A 676 37.102 -11.027 -13.263 1.00 0.00 H new ATOM 0 HG23 THR A 676 36.328 -11.397 -11.704 1.00 0.00 H new ATOM 344 N ASN A 677 37.803 -7.418 -9.766 1.00 0.00 N ATOM 345 CA ASN A 677 38.038 -6.047 -9.236 1.00 0.00 C ATOM 346 C ASN A 677 39.500 -5.915 -8.805 1.00 0.00 C ATOM 347 O ASN A 677 40.128 -4.889 -8.979 1.00 0.00 O ATOM 348 CB ASN A 677 37.111 -5.927 -8.025 1.00 0.00 C ATOM 349 CG ASN A 677 36.940 -4.453 -7.656 1.00 0.00 C ATOM 350 OD1 ASN A 677 36.254 -3.719 -8.341 1.00 0.00 O ATOM 351 ND2 ASN A 677 37.538 -3.984 -6.596 1.00 0.00 N ATOM 0 H ASN A 677 37.377 -8.066 -9.103 1.00 0.00 H new ATOM 0 HA ASN A 677 37.841 -5.269 -9.974 1.00 0.00 H new ATOM 0 HB2 ASN A 677 36.141 -6.371 -8.251 1.00 0.00 H new ATOM 0 HB3 ASN A 677 37.525 -6.478 -7.181 1.00 0.00 H new ATOM 0 HD21 ASN A 677 37.430 -3.002 -6.342 1.00 0.00 H new ATOM 0 HD22 ASN A 677 38.114 -4.599 -6.021 1.00 0.00 H new ATOM 358 N TRP A 678 40.037 -6.966 -8.242 1.00 0.00 N ATOM 359 CA TRP A 678 41.445 -6.949 -7.790 1.00 0.00 C ATOM 360 C TRP A 678 42.384 -7.154 -8.981 1.00 0.00 C ATOM 361 O TRP A 678 43.509 -6.694 -8.986 1.00 0.00 O ATOM 362 CB TRP A 678 41.534 -8.102 -6.791 1.00 0.00 C ATOM 363 CG TRP A 678 42.331 -9.211 -7.370 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.851 -10.266 -8.027 1.00 0.00 C ATOM 365 CD2 TRP A 678 43.747 -9.347 -7.353 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.913 -11.080 -8.402 1.00 0.00 N ATOM 367 CE2 TRP A 678 44.118 -10.536 -8.001 1.00 0.00 C ATOM 368 CE3 TRP A 678 44.714 -8.538 -6.821 1.00 0.00 C ATOM 369 CZ2 TRP A 678 45.457 -10.911 -8.112 1.00 0.00 C ATOM 370 CZ3 TRP A 678 46.072 -8.885 -6.919 1.00 0.00 C ATOM 371 CH2 TRP A 678 46.445 -10.077 -7.566 1.00 0.00 C ATOM 0 H TRP A 678 39.546 -7.845 -8.077 1.00 0.00 H new ATOM 0 HA TRP A 678 41.740 -6.002 -7.337 1.00 0.00 H new ATOM 0 HB2 TRP A 678 41.993 -7.757 -5.865 1.00 0.00 H new ATOM 0 HB3 TRP A 678 40.534 -8.454 -6.539 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.808 -10.457 -8.234 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.816 -11.961 -8.906 1.00 0.00 H new ATOM 0 HE3 TRP A 678 44.431 -7.624 -6.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.729 -11.829 -8.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.828 -8.238 -6.499 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.487 -10.349 -7.642 1.00 0.00 H new ATOM 382 N LEU A 679 41.921 -7.837 -9.989 1.00 0.00 N ATOM 383 CA LEU A 679 42.777 -8.068 -11.184 1.00 0.00 C ATOM 384 C LEU A 679 42.868 -6.789 -12.020 1.00 0.00 C ATOM 385 O LEU A 679 43.750 -6.635 -12.841 1.00 0.00 O ATOM 386 CB LEU A 679 42.086 -9.173 -11.968 1.00 0.00 C ATOM 387 CG LEU A 679 42.603 -10.535 -11.503 1.00 0.00 C ATOM 388 CD1 LEU A 679 42.172 -11.581 -12.507 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.133 -10.537 -11.425 1.00 0.00 C ATOM 0 H LEU A 679 40.987 -8.245 -10.037 1.00 0.00 H new ATOM 0 HA LEU A 679 43.796 -8.345 -10.913 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.007 -9.114 -11.824 1.00 0.00 H new ATOM 0 HB3 LEU A 679 42.273 -9.047 -13.034 1.00 0.00 H new ATOM 0 HG LEU A 679 42.198 -10.748 -10.514 1.00 0.00 H new ATOM 0 HD11 LEU A 679 42.533 -12.560 -12.190 1.00 0.00 H new ATOM 0 HD12 LEU A 679 41.084 -11.598 -12.570 1.00 0.00 H new ATOM 0 HD13 LEU A 679 42.588 -11.340 -13.485 1.00 0.00 H new ATOM 0 HD21 LEU A 679 44.479 -11.516 -11.092 1.00 0.00 H new ATOM 0 HD22 LEU A 679 44.548 -10.321 -12.410 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.462 -9.776 -10.718 1.00 0.00 H new ATOM 401 N TRP A 680 41.964 -5.869 -11.814 1.00 0.00 N ATOM 402 CA TRP A 680 42.000 -4.596 -12.590 1.00 0.00 C ATOM 403 C TRP A 680 43.256 -3.793 -12.234 1.00 0.00 C ATOM 404 O TRP A 680 43.706 -2.954 -12.988 1.00 0.00 O ATOM 405 CB TRP A 680 40.740 -3.833 -12.164 1.00 0.00 C ATOM 406 CG TRP A 680 39.893 -3.547 -13.362 1.00 0.00 C ATOM 407 CD1 TRP A 680 38.750 -4.198 -13.678 1.00 0.00 C ATOM 408 CD2 TRP A 680 40.100 -2.553 -14.407 1.00 0.00 C ATOM 409 NE1 TRP A 680 38.242 -3.666 -14.850 1.00 0.00 N ATOM 410 CE2 TRP A 680 39.039 -2.651 -15.338 1.00 0.00 C ATOM 411 CE3 TRP A 680 41.096 -1.586 -14.636 1.00 0.00 C ATOM 412 CZ2 TRP A 680 38.967 -1.818 -16.456 1.00 0.00 C ATOM 413 CZ3 TRP A 680 41.026 -0.747 -15.759 1.00 0.00 C ATOM 414 CH2 TRP A 680 39.965 -0.862 -16.668 1.00 0.00 C ATOM 0 H TRP A 680 41.201 -5.944 -11.141 1.00 0.00 H new ATOM 0 HA TRP A 680 42.028 -4.771 -13.665 1.00 0.00 H new ATOM 0 HB2 TRP A 680 40.175 -4.420 -11.440 1.00 0.00 H new ATOM 0 HB3 TRP A 680 41.017 -2.901 -11.672 1.00 0.00 H new ATOM 0 HD1 TRP A 680 38.307 -5.001 -13.109 1.00 0.00 H new ATOM 0 HE1 TRP A 680 37.383 -3.985 -15.298 1.00 0.00 H new ATOM 0 HE3 TRP A 680 41.919 -1.489 -13.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 38.146 -1.911 -17.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 41.795 -0.007 -15.924 1.00 0.00 H new ATOM 0 HH2 TRP A 680 39.919 -0.213 -17.530 1.00 0.00 H new ATOM 425 N TYR A 681 43.828 -4.059 -11.087 1.00 0.00 N ATOM 426 CA TYR A 681 45.061 -3.330 -10.670 1.00 0.00 C ATOM 427 C TYR A 681 46.266 -3.879 -11.443 1.00 0.00 C ATOM 428 O TYR A 681 47.268 -3.207 -11.595 1.00 0.00 O ATOM 429 CB TYR A 681 45.191 -3.616 -9.170 1.00 0.00 C ATOM 430 CG TYR A 681 46.469 -3.006 -8.642 1.00 0.00 C ATOM 431 CD1 TYR A 681 46.614 -1.614 -8.593 1.00 0.00 C ATOM 432 CD2 TYR A 681 47.507 -3.834 -8.199 1.00 0.00 C ATOM 433 CE1 TYR A 681 47.797 -1.051 -8.103 1.00 0.00 C ATOM 434 CE2 TYR A 681 48.691 -3.269 -7.709 1.00 0.00 C ATOM 435 CZ TYR A 681 48.836 -1.878 -7.661 1.00 0.00 C ATOM 436 OH TYR A 681 50.003 -1.323 -7.178 1.00 0.00 O ATOM 0 H TYR A 681 43.491 -4.753 -10.420 1.00 0.00 H new ATOM 0 HA TYR A 681 45.015 -2.260 -10.872 1.00 0.00 H new ATOM 0 HB2 TYR A 681 44.334 -3.206 -8.636 1.00 0.00 H new ATOM 0 HB3 TYR A 681 45.191 -4.692 -8.994 1.00 0.00 H new ATOM 0 HD1 TYR A 681 45.812 -0.975 -8.934 1.00 0.00 H new ATOM 0 HD2 TYR A 681 47.395 -4.908 -8.235 1.00 0.00 H new ATOM 0 HE1 TYR A 681 47.909 0.023 -8.066 1.00 0.00 H new ATOM 0 HE2 TYR A 681 49.493 -3.907 -7.368 1.00 0.00 H new ATOM 0 HH TYR A 681 50.619 -2.037 -6.912 1.00 0.00 H new ATOM 446 N ILE A 682 46.185 -5.089 -11.922 1.00 0.00 N ATOM 447 CA ILE A 682 47.333 -5.662 -12.668 1.00 0.00 C ATOM 448 C ILE A 682 46.948 -6.022 -14.102 1.00 0.00 C ATOM 449 O ILE A 682 47.793 -6.294 -14.933 1.00 0.00 O ATOM 450 CB ILE A 682 47.729 -6.902 -11.897 1.00 0.00 C ATOM 451 CG1 ILE A 682 46.490 -7.679 -11.476 1.00 0.00 C ATOM 452 CG2 ILE A 682 48.532 -6.507 -10.656 1.00 0.00 C ATOM 453 CD1 ILE A 682 46.809 -9.162 -11.533 1.00 0.00 C ATOM 0 H ILE A 682 45.375 -5.702 -11.828 1.00 0.00 H new ATOM 0 HA ILE A 682 48.151 -4.946 -12.747 1.00 0.00 H new ATOM 0 HB ILE A 682 48.342 -7.533 -12.540 1.00 0.00 H new ATOM 0 HG12 ILE A 682 46.189 -7.395 -10.468 1.00 0.00 H new ATOM 0 HG13 ILE A 682 45.654 -7.446 -12.136 1.00 0.00 H new ATOM 0 HG21 ILE A 682 48.814 -7.404 -10.105 1.00 0.00 H new ATOM 0 HG22 ILE A 682 49.430 -5.970 -10.960 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.924 -5.865 -10.018 1.00 0.00 H new ATOM 0 HD11 ILE A 682 45.931 -9.735 -11.234 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.091 -9.435 -12.550 1.00 0.00 H new ATOM 0 HD13 ILE A 682 47.634 -9.383 -10.856 1.00 0.00 H new ATOM 465 N LYS A 683 45.682 -6.030 -14.394 1.00 0.00 N ATOM 466 CA LYS A 683 45.228 -6.376 -15.767 1.00 0.00 C ATOM 467 C LYS A 683 45.500 -5.209 -16.722 1.00 0.00 C ATOM 468 O LYS A 683 45.013 -4.123 -16.453 1.00 0.00 O ATOM 469 CB LYS A 683 43.726 -6.623 -15.616 1.00 0.00 C ATOM 470 CG LYS A 683 43.110 -6.915 -16.981 1.00 0.00 C ATOM 471 CD LYS A 683 43.440 -8.350 -17.396 1.00 0.00 C ATOM 472 CE LYS A 683 42.561 -9.328 -16.610 1.00 0.00 C ATOM 473 NZ LYS A 683 43.518 -10.250 -15.935 1.00 0.00 N ATOM 474 OXT LYS A 683 46.192 -5.422 -17.704 1.00 0.00 O ATOM 0 H LYS A 683 44.935 -5.810 -13.736 1.00 0.00 H new ATOM 0 HA LYS A 683 45.746 -7.241 -16.181 1.00 0.00 H new ATOM 0 HB2 LYS A 683 43.552 -7.461 -14.942 1.00 0.00 H new ATOM 0 HB3 LYS A 683 43.248 -5.751 -15.170 1.00 0.00 H new ATOM 0 HG2 LYS A 683 42.030 -6.777 -16.941 1.00 0.00 H new ATOM 0 HG3 LYS A 683 43.494 -6.214 -17.722 1.00 0.00 H new ATOM 0 HD2 LYS A 683 43.275 -8.477 -18.466 1.00 0.00 H new ATOM 0 HD3 LYS A 683 44.493 -8.560 -17.208 1.00 0.00 H new ATOM 0 HE2 LYS A 683 41.939 -8.804 -15.884 1.00 0.00 H new ATOM 0 HE3 LYS A 683 41.888 -9.873 -17.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 43.008 -11.088 -15.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 44.252 -10.544 -16.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 43.963 -9.761 -15.132 1.00 0.00 H new TER 488 LYS A 683