USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 1 MET CE :methyl -112:sc= -10! (180deg=-14.5!) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.468 (180deg=0.197) USER MOD Single : A 3 LYS NZ :NH3+ 159:sc= -3.11! (180deg=-3.78!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.077 K(o=-0.077,f=-0.79) USER MOD Single : B 12 LYS NZ :NH3+ -167:sc= -0.0114 (180deg=-0.187) USER MOD Single : B 16 THR OG1 : rot 94:sc= -6.25! USER MOD Single : B 18 HIS : no HE2:sc= -3.14 K(o=-3.1,f=-6.8!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ 151:sc= -0.526 (180deg=-2.12!) USER MOD Single : B 34 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0127) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.943 -5.352 9.786 1.00 0.00 N ATOM 2 CA MET A 1 13.100 -4.130 9.711 1.00 0.00 C ATOM 3 C MET A 1 12.117 -4.060 10.878 1.00 0.00 C ATOM 4 O MET A 1 12.412 -4.530 11.977 1.00 0.00 O ATOM 5 CB MET A 1 12.359 -4.119 8.377 1.00 0.00 C ATOM 6 CG MET A 1 12.420 -5.430 7.614 1.00 0.00 C ATOM 7 SD MET A 1 11.478 -6.749 8.408 1.00 0.00 S ATOM 8 CE MET A 1 10.016 -5.861 8.942 1.00 0.00 C ATOM 0 H1 MET A 1 14.677 -5.313 9.051 1.00 0.00 H new ATOM 0 H2 MET A 1 14.393 -5.407 10.722 1.00 0.00 H new ATOM 0 H3 MET A 1 13.349 -6.193 9.638 1.00 0.00 H new ATOM 0 HA MET A 1 13.742 -3.252 9.779 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.314 -3.866 8.558 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.774 -3.329 7.751 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.039 -5.275 6.605 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.460 -5.741 7.518 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.000 -5.808 10.031 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.032 -4.852 8.530 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.125 -6.382 8.591 1.00 0.00 H new ATOM 20 N TRP A 2 10.956 -3.454 10.640 1.00 0.00 N ATOM 21 CA TRP A 2 9.941 -3.304 11.680 1.00 0.00 C ATOM 22 C TRP A 2 8.625 -3.977 11.291 1.00 0.00 C ATOM 23 O TRP A 2 8.265 -5.019 11.837 1.00 0.00 O ATOM 24 CB TRP A 2 9.694 -1.816 11.955 1.00 0.00 C ATOM 25 CG TRP A 2 10.643 -0.929 11.228 1.00 0.00 C ATOM 26 CD1 TRP A 2 11.752 -0.291 11.704 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.543 -0.602 9.861 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.347 0.420 10.684 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.612 0.237 9.538 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.633 -0.953 8.880 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.792 0.731 8.251 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.804 -0.472 7.614 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.877 0.363 7.303 1.00 0.00 C ATOM 0 H TRP A 2 10.695 -3.059 9.737 1.00 0.00 H new ATOM 0 HA TRP A 2 10.315 -3.793 12.580 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.674 -1.563 11.667 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.778 -1.630 13.026 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.108 -0.336 12.723 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.191 0.987 10.766 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.799 -1.599 9.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.621 1.379 8.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.098 -0.742 6.842 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.988 0.727 6.292 1.00 0.00 H new ATOM 44 N LYS A 3 7.895 -3.354 10.366 1.00 0.00 N ATOM 45 CA LYS A 3 6.601 -3.877 9.931 1.00 0.00 C ATOM 46 C LYS A 3 6.553 -4.167 8.434 1.00 0.00 C ATOM 47 O LYS A 3 5.766 -5.001 7.987 1.00 0.00 O ATOM 48 CB LYS A 3 5.488 -2.899 10.306 1.00 0.00 C ATOM 49 CG LYS A 3 5.642 -1.519 9.690 1.00 0.00 C ATOM 50 CD LYS A 3 6.753 -0.744 10.349 1.00 0.00 C ATOM 51 CE LYS A 3 6.906 0.636 9.741 1.00 0.00 C ATOM 52 NZ LYS A 3 5.593 1.231 9.368 1.00 0.00 N ATOM 0 H LYS A 3 8.177 -2.489 9.905 1.00 0.00 H new ATOM 0 HA LYS A 3 6.454 -4.826 10.446 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.531 -3.319 9.997 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.457 -2.799 11.391 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.846 -1.616 8.624 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.706 -0.969 9.787 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.550 -0.652 11.416 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.690 -1.293 10.249 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.412 1.291 10.451 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.540 0.574 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.688 2.264 9.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.286 0.848 8.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.887 0.997 10.095 1.00 0.00 H new ATOM 66 N VAL A 4 7.381 -3.465 7.673 1.00 0.00 N ATOM 67 CA VAL A 4 7.441 -3.612 6.219 1.00 0.00 C ATOM 68 C VAL A 4 7.289 -5.054 5.771 1.00 0.00 C ATOM 69 O VAL A 4 6.592 -5.324 4.800 1.00 0.00 O ATOM 70 CB VAL A 4 8.765 -3.069 5.672 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.891 -3.459 6.587 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.048 -3.581 4.276 1.00 0.00 C ATOM 0 H VAL A 4 8.033 -2.774 8.044 1.00 0.00 H new ATOM 0 HA VAL A 4 6.603 -3.038 5.823 1.00 0.00 H new ATOM 0 HB VAL A 4 8.683 -1.983 5.622 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.830 -3.071 6.194 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.714 -3.044 7.579 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.947 -4.546 6.653 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.995 -3.173 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.105 -4.669 4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.247 -3.270 3.605 1.00 0.00 H new ATOM 82 N GLY A 5 7.951 -5.967 6.473 1.00 0.00 N ATOM 83 CA GLY A 5 7.877 -7.373 6.120 1.00 0.00 C ATOM 84 C GLY A 5 6.540 -7.721 5.532 1.00 0.00 C ATOM 85 O GLY A 5 6.452 -8.388 4.502 1.00 0.00 O ATOM 0 H GLY A 5 8.538 -5.759 7.281 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.664 -7.612 5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.056 -7.982 7.006 1.00 0.00 H new ATOM 89 N PHE A 6 5.494 -7.229 6.173 1.00 0.00 N ATOM 90 CA PHE A 6 4.160 -7.443 5.704 1.00 0.00 C ATOM 91 C PHE A 6 3.489 -6.111 5.418 1.00 0.00 C ATOM 92 O PHE A 6 2.384 -6.069 4.892 1.00 0.00 O ATOM 93 CB PHE A 6 3.353 -8.207 6.723 1.00 0.00 C ATOM 94 CG PHE A 6 4.175 -9.040 7.667 1.00 0.00 C ATOM 95 CD1 PHE A 6 4.551 -10.329 7.326 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.568 -8.534 8.896 1.00 0.00 C ATOM 97 CE1 PHE A 6 5.305 -11.098 8.193 1.00 0.00 C ATOM 98 CE2 PHE A 6 5.321 -9.297 9.768 1.00 0.00 C ATOM 99 CZ PHE A 6 5.690 -10.581 9.416 1.00 0.00 C ATOM 0 H PHE A 6 5.557 -6.675 7.027 1.00 0.00 H new ATOM 0 HA PHE A 6 4.210 -8.028 4.786 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.760 -7.500 7.303 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.652 -8.857 6.200 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.252 -10.738 6.372 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.282 -7.531 9.176 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.593 -12.101 7.915 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.620 -8.890 10.723 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.278 -11.180 10.095 1.00 0.00 H new ATOM 109 N PHE A 7 4.152 -5.019 5.784 1.00 0.00 N ATOM 110 CA PHE A 7 3.582 -3.699 5.581 1.00 0.00 C ATOM 111 C PHE A 7 3.808 -3.180 4.173 1.00 0.00 C ATOM 112 O PHE A 7 3.030 -2.372 3.666 1.00 0.00 O ATOM 113 CB PHE A 7 4.146 -2.734 6.613 1.00 0.00 C ATOM 114 CG PHE A 7 3.252 -2.606 7.805 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.816 -3.738 8.470 1.00 0.00 C ATOM 116 CD2 PHE A 7 2.832 -1.366 8.245 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.972 -3.635 9.557 1.00 0.00 C ATOM 118 CE2 PHE A 7 1.993 -1.254 9.336 1.00 0.00 C ATOM 119 CZ PHE A 7 1.561 -2.389 9.992 1.00 0.00 C ATOM 0 H PHE A 7 5.075 -5.024 6.218 1.00 0.00 H new ATOM 0 HA PHE A 7 2.503 -3.779 5.711 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.130 -3.078 6.932 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.284 -1.754 6.156 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.139 -4.712 8.135 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.163 -0.476 7.731 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.634 -4.525 10.066 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.675 -0.279 9.676 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.903 -2.304 10.844 1.00 0.00 H new ATOM 129 N LYS A 8 4.857 -3.656 3.542 1.00 0.00 N ATOM 130 CA LYS A 8 5.173 -3.251 2.187 1.00 0.00 C ATOM 131 C LYS A 8 4.108 -3.787 1.241 1.00 0.00 C ATOM 132 O LYS A 8 3.892 -3.255 0.152 1.00 0.00 O ATOM 133 CB LYS A 8 6.534 -3.804 1.793 1.00 0.00 C ATOM 134 CG LYS A 8 6.520 -5.311 1.702 1.00 0.00 C ATOM 135 CD LYS A 8 7.781 -5.932 2.260 1.00 0.00 C ATOM 136 CE LYS A 8 7.813 -7.420 1.969 1.00 0.00 C ATOM 137 NZ LYS A 8 8.925 -7.786 1.049 1.00 0.00 N ATOM 0 H LYS A 8 5.510 -4.327 3.946 1.00 0.00 H new ATOM 0 HA LYS A 8 5.198 -2.163 2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.833 -3.384 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.280 -3.491 2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.657 -5.697 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.401 -5.609 0.660 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.655 -5.451 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.831 -5.765 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.921 -7.970 2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.863 -7.723 1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.910 -8.812 0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.809 -7.282 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.834 -7.521 1.480 1.00 0.00 H new ATOM 151 N ARG A 9 3.448 -4.860 1.677 1.00 0.00 N ATOM 152 CA ARG A 9 2.399 -5.495 0.893 1.00 0.00 C ATOM 153 C ARG A 9 1.038 -5.292 1.555 1.00 0.00 C ATOM 154 O ARG A 9 0.174 -4.592 1.026 1.00 0.00 O ATOM 155 CB ARG A 9 2.665 -6.997 0.734 1.00 0.00 C ATOM 156 CG ARG A 9 4.107 -7.405 0.983 1.00 0.00 C ATOM 157 CD ARG A 9 4.286 -7.980 2.379 1.00 0.00 C ATOM 158 NE ARG A 9 3.784 -9.348 2.480 1.00 0.00 N ATOM 159 CZ ARG A 9 4.551 -10.429 2.359 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.851 -10.305 2.125 1.00 0.00 N ATOM 161 NH2 ARG A 9 4.016 -11.637 2.472 1.00 0.00 N ATOM 0 H ARG A 9 3.626 -5.307 2.576 1.00 0.00 H new ATOM 0 HA ARG A 9 2.396 -5.030 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.021 -7.543 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.383 -7.300 -0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.411 -8.144 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.759 -6.540 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.343 -7.962 2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.765 -7.349 3.100 1.00 0.00 H new ATOM 0 HE ARG A 9 2.788 -9.483 2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.267 -9.378 2.037 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.434 -11.137 2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.017 -11.738 2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.603 -12.466 2.379 1.00 0.00 H new ATOM 175 N ASN A 10 0.858 -5.919 2.718 1.00 0.00 N ATOM 176 CA ASN A 10 -0.393 -5.821 3.464 1.00 0.00 C ATOM 177 C ASN A 10 -0.729 -4.375 3.806 1.00 0.00 C ATOM 178 O ASN A 10 -1.509 -3.725 3.111 1.00 0.00 O ATOM 179 CB ASN A 10 -0.316 -6.647 4.735 1.00 0.00 C ATOM 180 CG ASN A 10 -1.531 -7.534 4.927 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.624 -7.220 4.456 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.345 -8.649 5.624 1.00 0.00 N ATOM 0 H ASN A 10 1.567 -6.502 3.164 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.187 -6.211 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.581 -7.266 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.218 -5.981 5.592 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.126 -9.285 5.787 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.421 -8.870 5.996 1.00 0.00 H new ATOM 189 N ARG A 11 -0.132 -3.885 4.885 1.00 0.00 N ATOM 190 CA ARG A 11 -0.356 -2.522 5.337 1.00 0.00 C ATOM 191 C ARG A 11 0.466 -1.526 4.527 1.00 0.00 C ATOM 192 O ARG A 11 1.326 -0.841 5.123 1.00 0.00 O ATOM 193 CB ARG A 11 -0.015 -2.409 6.809 1.00 0.00 C ATOM 194 CG ARG A 11 -1.194 -2.002 7.678 1.00 0.00 C ATOM 195 CD ARG A 11 -1.373 -0.491 7.698 1.00 0.00 C ATOM 196 NE ARG A 11 -0.101 0.212 7.538 1.00 0.00 N ATOM 197 CZ ARG A 11 0.007 1.452 7.076 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.074 2.127 6.720 1.00 0.00 N ATOM 199 NH2 ARG A 11 1.201 2.019 6.968 1.00 0.00 N ATOM 200 OXT ARG A 11 0.243 -1.437 3.302 1.00 0.00 O ATOM 0 H ARG A 11 0.516 -4.418 5.466 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.409 -2.281 5.189 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.370 -3.367 7.159 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.786 -1.680 6.933 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.103 -2.473 7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.042 -2.365 8.694 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.054 -0.196 6.900 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.836 -0.193 8.638 1.00 0.00 H new ATOM 0 HE ARG A 11 0.754 -0.280 7.797 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.994 1.695 6.800 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.987 3.079 6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.037 1.502 7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.283 2.972 6.613 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 10.289 0.533 0.825 1.00 0.00 N ATOM 216 CA LYS B 12 9.197 0.261 1.795 1.00 0.00 C ATOM 217 C LYS B 12 8.649 1.555 2.389 1.00 0.00 C ATOM 218 O LYS B 12 7.502 1.605 2.832 1.00 0.00 O ATOM 219 CB LYS B 12 9.744 -0.647 2.905 1.00 0.00 C ATOM 220 CG LYS B 12 10.335 0.105 4.089 1.00 0.00 C ATOM 221 CD LYS B 12 11.576 0.897 3.697 1.00 0.00 C ATOM 222 CE LYS B 12 12.699 -0.014 3.230 1.00 0.00 C ATOM 223 NZ LYS B 12 13.150 -0.938 4.306 1.00 0.00 N ATOM 0 HA LYS B 12 8.374 -0.233 1.278 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.940 -1.291 3.262 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.510 -1.298 2.483 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.586 0.783 4.499 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.590 -0.603 4.878 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.324 1.600 2.903 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.916 1.486 4.549 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.362 -0.594 2.371 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.541 0.591 2.895 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 14.048 -1.383 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.287 -0.404 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.431 -1.674 4.455 1.00 0.00 H new ATOM 239 N LEU B 13 9.470 2.601 2.399 1.00 0.00 N ATOM 240 CA LEU B 13 9.048 3.882 2.948 1.00 0.00 C ATOM 241 C LEU B 13 8.162 4.632 1.963 1.00 0.00 C ATOM 242 O LEU B 13 8.161 5.863 1.912 1.00 0.00 O ATOM 243 CB LEU B 13 10.255 4.736 3.337 1.00 0.00 C ATOM 244 CG LEU B 13 10.238 5.236 4.782 1.00 0.00 C ATOM 245 CD1 LEU B 13 11.375 4.615 5.578 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.315 6.756 4.822 1.00 0.00 C ATOM 0 H LEU B 13 10.423 2.586 2.036 1.00 0.00 H new ATOM 0 HA LEU B 13 8.467 3.681 3.848 1.00 0.00 H new ATOM 0 HB2 LEU B 13 11.163 4.154 3.178 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.307 5.596 2.669 1.00 0.00 H new ATOM 0 HG LEU B 13 9.298 4.931 5.241 1.00 0.00 H new ATOM 0 HD11 LEU B 13 11.345 4.984 6.603 1.00 0.00 H new ATOM 0 HD12 LEU B 13 11.268 3.530 5.579 1.00 0.00 H new ATOM 0 HD13 LEU B 13 12.328 4.885 5.123 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.302 7.094 5.858 1.00 0.00 H new ATOM 0 HD22 LEU B 13 11.237 7.086 4.344 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.461 7.178 4.292 1.00 0.00 H new ATOM 258 N LEU B 14 7.395 3.871 1.197 1.00 0.00 N ATOM 259 CA LEU B 14 6.477 4.425 0.217 1.00 0.00 C ATOM 260 C LEU B 14 5.118 3.752 0.368 1.00 0.00 C ATOM 261 O LEU B 14 4.078 4.350 0.100 1.00 0.00 O ATOM 262 CB LEU B 14 7.033 4.232 -1.202 1.00 0.00 C ATOM 263 CG LEU B 14 6.020 3.779 -2.259 1.00 0.00 C ATOM 264 CD1 LEU B 14 5.139 4.942 -2.690 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.738 3.176 -3.458 1.00 0.00 C ATOM 0 H LEU B 14 7.392 2.852 1.238 1.00 0.00 H new ATOM 0 HA LEU B 14 6.362 5.496 0.386 1.00 0.00 H new ATOM 0 HB2 LEU B 14 7.475 5.173 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.838 3.499 -1.160 1.00 0.00 H new ATOM 0 HG LEU B 14 5.381 3.013 -1.819 1.00 0.00 H new ATOM 0 HD11 LEU B 14 4.427 4.600 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.598 5.329 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.760 5.732 -3.112 1.00 0.00 H new ATOM 0 HD21 LEU B 14 6.005 2.859 -4.200 1.00 0.00 H new ATOM 0 HD22 LEU B 14 7.400 3.921 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU B 14 7.324 2.315 -3.136 1.00 0.00 H new ATOM 277 N ILE B 15 5.146 2.501 0.812 1.00 0.00 N ATOM 278 CA ILE B 15 3.929 1.731 1.021 1.00 0.00 C ATOM 279 C ILE B 15 3.823 1.252 2.469 1.00 0.00 C ATOM 280 O ILE B 15 2.857 1.557 3.167 1.00 0.00 O ATOM 281 CB ILE B 15 3.867 0.518 0.062 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.915 -0.560 0.590 1.00 0.00 C ATOM 283 CG2 ILE B 15 5.256 -0.065 -0.153 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.534 -0.046 0.919 1.00 0.00 C ATOM 0 H ILE B 15 6.004 1.997 1.035 1.00 0.00 H new ATOM 0 HA ILE B 15 3.087 2.389 0.808 1.00 0.00 H new ATOM 0 HB ILE B 15 3.482 0.870 -0.895 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.830 -1.352 -0.154 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.348 -1.008 1.484 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.192 -0.917 -0.830 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.906 0.695 -0.586 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.666 -0.391 0.803 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.918 -0.867 1.286 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.606 0.725 1.686 1.00 0.00 H new ATOM 0 HD13 ILE B 15 1.079 0.375 0.022 1.00 0.00 H new ATOM 296 N THR B 16 4.820 0.488 2.898 1.00 0.00 N ATOM 297 CA THR B 16 4.868 -0.067 4.250 1.00 0.00 C ATOM 298 C THR B 16 4.409 0.925 5.312 1.00 0.00 C ATOM 299 O THR B 16 3.474 0.667 6.070 1.00 0.00 O ATOM 300 CB THR B 16 6.305 -0.496 4.572 1.00 0.00 C ATOM 301 OG1 THR B 16 6.551 -1.811 4.129 1.00 0.00 O ATOM 302 CG2 THR B 16 6.645 -0.437 6.048 1.00 0.00 C ATOM 0 H THR B 16 5.621 0.234 2.319 1.00 0.00 H new ATOM 0 HA THR B 16 4.186 -0.917 4.270 1.00 0.00 H new ATOM 0 HB THR B 16 6.934 0.222 4.046 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.947 -1.786 3.233 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.677 -0.755 6.197 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.524 0.584 6.409 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.979 -1.098 6.602 1.00 0.00 H new ATOM 310 N ILE B 17 5.130 2.022 5.394 1.00 0.00 N ATOM 311 CA ILE B 17 4.894 3.049 6.396 1.00 0.00 C ATOM 312 C ILE B 17 4.202 4.282 5.827 1.00 0.00 C ATOM 313 O ILE B 17 3.307 4.850 6.448 1.00 0.00 O ATOM 314 CB ILE B 17 6.253 3.472 6.967 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.142 4.754 7.796 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.230 3.650 5.813 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.738 4.506 9.232 1.00 0.00 C ATOM 0 H ILE B 17 5.904 2.232 4.764 1.00 0.00 H new ATOM 0 HA ILE B 17 4.237 2.631 7.159 1.00 0.00 H new ATOM 0 HB ILE B 17 6.616 2.696 7.641 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.101 5.273 7.780 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.413 5.417 7.330 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.202 3.951 6.203 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.331 2.708 5.273 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.857 4.418 5.136 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.678 5.456 9.762 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.765 4.015 9.257 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.479 3.868 9.713 1.00 0.00 H new ATOM 329 N HIS B 18 4.657 4.705 4.663 1.00 0.00 N ATOM 330 CA HIS B 18 4.133 5.890 4.010 1.00 0.00 C ATOM 331 C HIS B 18 2.622 5.798 3.773 1.00 0.00 C ATOM 332 O HIS B 18 1.976 6.794 3.455 1.00 0.00 O ATOM 333 CB HIS B 18 4.889 6.094 2.692 1.00 0.00 C ATOM 334 CG HIS B 18 4.175 6.948 1.700 1.00 0.00 C ATOM 335 ND1 HIS B 18 3.050 6.519 1.053 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.425 8.198 1.245 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.625 7.464 0.233 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.443 8.497 0.331 1.00 0.00 N ATOM 0 H HIS B 18 5.400 4.237 4.143 1.00 0.00 H new ATOM 0 HA HIS B 18 4.285 6.750 4.662 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.859 6.543 2.909 1.00 0.00 H new ATOM 0 HB3 HIS B 18 5.082 5.120 2.243 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.607 5.610 1.183 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.241 8.839 1.544 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.758 7.403 -0.408 1.00 0.00 H new ATOM 347 N ASP B 19 2.060 4.606 3.924 1.00 0.00 N ATOM 348 CA ASP B 19 0.628 4.418 3.712 1.00 0.00 C ATOM 349 C ASP B 19 -0.197 4.963 4.874 1.00 0.00 C ATOM 350 O ASP B 19 -1.256 5.553 4.660 1.00 0.00 O ATOM 351 CB ASP B 19 0.318 2.945 3.486 1.00 0.00 C ATOM 352 CG ASP B 19 -1.172 2.664 3.433 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.912 3.492 2.860 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.599 1.617 3.964 1.00 0.00 O ATOM 0 H ASP B 19 2.566 3.761 4.190 1.00 0.00 H new ATOM 0 HA ASP B 19 0.350 4.983 2.822 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.779 2.619 2.553 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.767 2.356 4.286 1.00 0.00 H new ATOM 359 N ARG B 20 0.288 4.783 6.099 1.00 0.00 N ATOM 360 CA ARG B 20 -0.425 5.283 7.269 1.00 0.00 C ATOM 361 C ARG B 20 -0.448 6.805 7.246 1.00 0.00 C ATOM 362 O ARG B 20 -1.126 7.448 8.048 1.00 0.00 O ATOM 363 CB ARG B 20 0.231 4.779 8.557 1.00 0.00 C ATOM 364 CG ARG B 20 1.593 5.393 8.827 1.00 0.00 C ATOM 365 CD ARG B 20 2.273 4.743 10.021 1.00 0.00 C ATOM 366 NE ARG B 20 1.400 4.699 11.189 1.00 0.00 N ATOM 367 CZ ARG B 20 1.501 3.790 12.153 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.440 2.855 12.094 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.662 3.815 13.180 1.00 0.00 N ATOM 0 H ARG B 20 1.162 4.300 6.306 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.449 4.911 7.242 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.428 4.994 9.398 1.00 0.00 H new ATOM 0 HB3 ARG B 20 0.335 3.695 8.502 1.00 0.00 H new ATOM 0 HG2 ARG B 20 2.223 5.284 7.945 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.481 6.462 9.009 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.578 3.730 9.758 1.00 0.00 H new ATOM 0 HD3 ARG B 20 3.180 5.295 10.267 1.00 0.00 H new ATOM 0 HE ARG B 20 0.670 5.407 11.270 1.00 0.00 H new ATOM 0 HH11 ARG B 20 3.088 2.832 11.307 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.514 2.159 12.836 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.061 4.532 13.230 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.740 3.117 13.920 1.00 0.00 H new ATOM 383 N LYS B 21 0.301 7.364 6.304 1.00 0.00 N ATOM 384 CA LYS B 21 0.390 8.804 6.128 1.00 0.00 C ATOM 385 C LYS B 21 -0.896 9.353 5.537 1.00 0.00 C ATOM 386 O LYS B 21 -1.557 10.213 6.120 1.00 0.00 O ATOM 387 CB LYS B 21 1.540 9.126 5.183 1.00 0.00 C ATOM 388 CG LYS B 21 2.901 8.874 5.783 1.00 0.00 C ATOM 389 CD LYS B 21 4.006 9.205 4.796 1.00 0.00 C ATOM 390 CE LYS B 21 4.690 10.517 5.143 1.00 0.00 C ATOM 391 NZ LYS B 21 6.172 10.409 5.059 1.00 0.00 N ATOM 0 H LYS B 21 0.863 6.830 5.641 1.00 0.00 H new ATOM 0 HA LYS B 21 0.558 9.262 7.103 1.00 0.00 H new ATOM 0 HB2 LYS B 21 1.434 8.528 4.278 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.472 10.172 4.884 1.00 0.00 H new ATOM 0 HG2 LYS B 21 3.022 9.476 6.683 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.980 7.830 6.085 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.742 8.401 4.789 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.590 9.265 3.790 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.344 11.297 4.465 1.00 0.00 H new ATOM 0 HE3 LYS B 21 4.405 10.820 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 6.601 11.324 5.303 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 6.505 9.682 5.724 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 6.447 10.145 4.091 1.00 0.00 H new ATOM 405 N GLU B 22 -1.218 8.850 4.356 1.00 0.00 N ATOM 406 CA GLU B 22 -2.405 9.269 3.623 1.00 0.00 C ATOM 407 C GLU B 22 -3.687 8.913 4.366 1.00 0.00 C ATOM 408 O GLU B 22 -3.946 9.408 5.463 1.00 0.00 O ATOM 409 CB GLU B 22 -2.424 8.630 2.230 1.00 0.00 C ATOM 410 CG GLU B 22 -1.633 7.334 2.133 1.00 0.00 C ATOM 411 CD GLU B 22 -1.887 6.589 0.836 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.652 7.104 -0.007 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.319 5.490 0.661 1.00 0.00 O ATOM 0 H GLU B 22 -0.665 8.139 3.877 1.00 0.00 H new ATOM 0 HA GLU B 22 -2.360 10.354 3.528 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.458 8.435 1.945 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -2.024 9.343 1.509 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.569 7.555 2.218 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.893 6.691 2.974 1.00 0.00 H new ATOM 420 N PHE B 23 -4.500 8.071 3.740 1.00 0.00 N ATOM 421 CA PHE B 23 -5.769 7.662 4.305 1.00 0.00 C ATOM 422 C PHE B 23 -5.830 6.150 4.492 1.00 0.00 C ATOM 423 O PHE B 23 -6.795 5.502 4.086 1.00 0.00 O ATOM 424 CB PHE B 23 -6.885 8.128 3.379 1.00 0.00 C ATOM 425 CG PHE B 23 -7.606 9.350 3.871 1.00 0.00 C ATOM 426 CD1 PHE B 23 -8.692 9.238 4.722 1.00 0.00 C ATOM 427 CD2 PHE B 23 -7.193 10.614 3.481 1.00 0.00 C ATOM 428 CE1 PHE B 23 -9.354 10.363 5.175 1.00 0.00 C ATOM 429 CE2 PHE B 23 -7.851 11.743 3.931 1.00 0.00 C ATOM 430 CZ PHE B 23 -8.933 11.617 4.779 1.00 0.00 C ATOM 0 H PHE B 23 -4.295 7.657 2.831 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.886 8.115 5.289 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.465 8.336 2.395 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.604 7.318 3.254 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -9.026 8.260 5.036 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -6.347 10.718 2.818 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -10.200 10.262 5.838 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -7.519 12.722 3.620 1.00 0.00 H new ATOM 0 HZ PHE B 23 -9.449 12.498 5.132 1.00 0.00 H new ATOM 440 N ALA B 24 -4.791 5.592 5.106 1.00 0.00 N ATOM 441 CA ALA B 24 -4.728 4.155 5.343 1.00 0.00 C ATOM 442 C ALA B 24 -5.857 3.690 6.253 1.00 0.00 C ATOM 443 O ALA B 24 -6.071 2.488 6.417 1.00 0.00 O ATOM 444 CB ALA B 24 -3.384 3.769 5.931 1.00 0.00 C ATOM 0 H ALA B 24 -3.983 6.112 5.448 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.847 3.657 4.381 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.357 2.693 6.101 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.590 4.047 5.238 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.238 4.289 6.878 1.00 0.00 H new ATOM 450 N LYS B 25 -6.576 4.646 6.840 1.00 0.00 N ATOM 451 CA LYS B 25 -7.690 4.327 7.731 1.00 0.00 C ATOM 452 C LYS B 25 -8.554 3.231 7.120 1.00 0.00 C ATOM 453 O LYS B 25 -8.773 2.186 7.731 1.00 0.00 O ATOM 454 CB LYS B 25 -8.544 5.570 8.012 1.00 0.00 C ATOM 455 CG LYS B 25 -8.223 6.761 7.123 1.00 0.00 C ATOM 456 CD LYS B 25 -7.089 7.596 7.698 1.00 0.00 C ATOM 457 CE LYS B 25 -7.565 8.981 8.108 1.00 0.00 C ATOM 458 NZ LYS B 25 -8.967 8.960 8.615 1.00 0.00 N ATOM 0 H LYS B 25 -6.408 5.644 6.715 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.277 3.974 8.676 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.595 5.311 7.887 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.409 5.862 9.054 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.950 6.410 6.128 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.112 7.382 7.009 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.663 7.086 8.562 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.293 7.688 6.959 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -6.906 9.378 8.880 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.498 9.655 7.254 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -9.098 9.726 9.306 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -9.625 9.094 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -9.157 8.045 9.072 1.00 0.00 H new ATOM 472 N PHE B 26 -9.026 3.471 5.899 1.00 0.00 N ATOM 473 CA PHE B 26 -9.846 2.492 5.198 1.00 0.00 C ATOM 474 C PHE B 26 -9.195 2.081 3.893 1.00 0.00 C ATOM 475 O PHE B 26 -9.859 1.585 2.987 1.00 0.00 O ATOM 476 CB PHE B 26 -11.257 3.025 4.942 1.00 0.00 C ATOM 477 CG PHE B 26 -11.361 4.520 4.971 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.816 5.283 3.954 1.00 0.00 C ATOM 479 CD2 PHE B 26 -12.008 5.162 6.014 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.913 6.660 3.974 1.00 0.00 C ATOM 481 CE2 PHE B 26 -12.108 6.539 6.041 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.560 7.290 5.020 1.00 0.00 C ATOM 0 H PHE B 26 -8.855 4.331 5.378 1.00 0.00 H new ATOM 0 HA PHE B 26 -9.928 1.614 5.839 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.599 2.667 3.971 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.932 2.610 5.690 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -10.309 4.796 3.135 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.439 4.579 6.815 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -10.484 7.244 3.173 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.614 7.028 6.860 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.637 8.367 5.039 1.00 0.00 H new ATOM 492 N GLU B 27 -7.887 2.269 3.808 1.00 0.00 N ATOM 493 CA GLU B 27 -7.154 1.895 2.615 1.00 0.00 C ATOM 494 C GLU B 27 -6.891 0.404 2.604 1.00 0.00 C ATOM 495 O GLU B 27 -6.170 -0.113 1.754 1.00 0.00 O ATOM 496 CB GLU B 27 -5.858 2.672 2.519 1.00 0.00 C ATOM 497 CG GLU B 27 -5.808 3.542 1.289 1.00 0.00 C ATOM 498 CD GLU B 27 -4.642 3.195 0.390 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.302 1.997 0.294 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.062 4.121 -0.216 1.00 0.00 O ATOM 0 H GLU B 27 -7.316 2.677 4.549 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.761 2.142 1.744 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.742 3.293 3.407 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.019 1.976 2.505 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.739 3.434 0.732 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.735 4.588 1.588 1.00 0.00 H new ATOM 507 N GLU B 28 -7.508 -0.278 3.550 1.00 0.00 N ATOM 508 CA GLU B 28 -7.393 -1.715 3.665 1.00 0.00 C ATOM 509 C GLU B 28 -8.784 -2.319 3.557 1.00 0.00 C ATOM 510 O GLU B 28 -8.962 -3.537 3.587 1.00 0.00 O ATOM 511 CB GLU B 28 -6.730 -2.084 4.991 1.00 0.00 C ATOM 512 CG GLU B 28 -5.222 -1.904 4.970 1.00 0.00 C ATOM 513 CD GLU B 28 -4.520 -2.970 4.154 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.409 -4.114 4.640 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.081 -2.660 3.026 1.00 0.00 O ATOM 0 H GLU B 28 -8.103 0.151 4.259 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.768 -2.111 2.865 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.153 -1.470 5.786 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -6.963 -3.121 5.232 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -4.983 -0.922 4.561 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -4.843 -1.925 5.992 1.00 0.00 H new ATOM 522 N GLU B 29 -9.768 -1.429 3.424 1.00 0.00 N ATOM 523 CA GLU B 29 -11.164 -1.819 3.302 1.00 0.00 C ATOM 524 C GLU B 29 -11.763 -1.306 1.991 1.00 0.00 C ATOM 525 O GLU B 29 -12.171 -2.091 1.136 1.00 0.00 O ATOM 526 CB GLU B 29 -11.964 -1.274 4.488 1.00 0.00 C ATOM 527 CG GLU B 29 -11.443 -1.741 5.838 1.00 0.00 C ATOM 528 CD GLU B 29 -12.008 -3.087 6.250 1.00 0.00 C ATOM 529 OE1 GLU B 29 -13.225 -3.301 6.068 1.00 0.00 O ATOM 530 OE2 GLU B 29 -11.233 -3.927 6.754 1.00 0.00 O ATOM 0 H GLU B 29 -9.615 -0.421 3.398 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.216 -2.908 3.300 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -11.946 -0.185 4.458 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.005 -1.579 4.384 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.355 -1.804 5.801 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.694 -0.999 6.596 1.00 0.00 H new ATOM 537 N ARG B 30 -11.827 0.021 1.851 1.00 0.00 N ATOM 538 CA ARG B 30 -12.396 0.643 0.655 1.00 0.00 C ATOM 539 C ARG B 30 -11.391 1.541 -0.070 1.00 0.00 C ATOM 540 O ARG B 30 -11.252 1.460 -1.292 1.00 0.00 O ATOM 541 CB ARG B 30 -13.633 1.457 1.034 1.00 0.00 C ATOM 542 CG ARG B 30 -13.787 2.740 0.235 1.00 0.00 C ATOM 543 CD ARG B 30 -14.336 2.469 -1.157 1.00 0.00 C ATOM 544 NE ARG B 30 -15.792 2.575 -1.200 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.443 3.567 -1.800 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.770 4.540 -2.400 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.769 3.587 -1.798 1.00 0.00 N ATOM 0 H ARG B 30 -11.492 0.683 2.551 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.669 -0.160 -0.029 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.521 0.841 0.890 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.584 1.703 2.095 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -14.454 3.421 0.764 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.821 3.238 0.155 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.900 3.176 -1.863 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.035 1.472 -1.478 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.341 1.846 -0.744 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.750 4.529 -2.402 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.272 5.300 -2.859 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.290 2.841 -1.336 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.268 4.348 -2.258 1.00 0.00 H new ATOM 561 N ALA B 31 -10.720 2.415 0.679 1.00 0.00 N ATOM 562 CA ALA B 31 -9.753 3.349 0.098 1.00 0.00 C ATOM 563 C ALA B 31 -8.688 2.646 -0.729 1.00 0.00 C ATOM 564 O ALA B 31 -7.827 3.296 -1.319 1.00 0.00 O ATOM 565 CB ALA B 31 -9.080 4.170 1.175 1.00 0.00 C ATOM 0 H ALA B 31 -10.827 2.497 1.690 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.322 4.002 -0.564 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.367 4.856 0.718 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.832 4.740 1.721 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.556 3.507 1.864 1.00 0.00 H new ATOM 571 N ARG B 32 -8.740 1.327 -0.776 1.00 0.00 N ATOM 572 CA ARG B 32 -7.773 0.569 -1.543 1.00 0.00 C ATOM 573 C ARG B 32 -8.335 0.194 -2.892 1.00 0.00 C ATOM 574 O ARG B 32 -7.671 0.344 -3.914 1.00 0.00 O ATOM 575 CB ARG B 32 -7.370 -0.694 -0.810 1.00 0.00 C ATOM 576 CG ARG B 32 -5.927 -1.072 -1.042 1.00 0.00 C ATOM 577 CD ARG B 32 -5.683 -1.313 -2.518 1.00 0.00 C ATOM 578 NE ARG B 32 -5.966 -2.694 -2.902 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.053 -3.529 -3.389 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.799 -3.129 -3.547 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.395 -4.768 -3.716 1.00 0.00 N ATOM 0 H ARG B 32 -9.439 0.762 -0.294 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.896 1.202 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.537 -0.557 0.258 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.012 -1.515 -1.131 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.273 -0.278 -0.682 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.682 -1.969 -0.474 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.308 -0.639 -3.103 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.647 -1.075 -2.758 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.920 -3.038 -2.790 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.532 -2.178 -3.295 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.102 -3.773 -3.921 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.358 -5.080 -3.594 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.695 -5.409 -4.090 1.00 0.00 H new ATOM 595 N ALA B 33 -9.560 -0.300 -2.896 1.00 0.00 N ATOM 596 CA ALA B 33 -10.192 -0.690 -4.140 1.00 0.00 C ATOM 597 C ALA B 33 -10.181 0.472 -5.119 1.00 0.00 C ATOM 598 O ALA B 33 -10.407 0.300 -6.317 1.00 0.00 O ATOM 599 CB ALA B 33 -11.588 -1.208 -3.887 1.00 0.00 C ATOM 0 H ALA B 33 -10.130 -0.439 -2.062 1.00 0.00 H new ATOM 0 HA ALA B 33 -9.625 -1.505 -4.590 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.046 -1.496 -4.833 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.541 -2.075 -3.228 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.186 -0.427 -3.417 1.00 0.00 H new ATOM 605 N LYS B 34 -9.849 1.651 -4.597 1.00 0.00 N ATOM 606 CA LYS B 34 -9.726 2.844 -5.418 1.00 0.00 C ATOM 607 C LYS B 34 -8.657 2.576 -6.457 1.00 0.00 C ATOM 608 O LYS B 34 -8.789 2.907 -7.636 1.00 0.00 O ATOM 609 CB LYS B 34 -9.310 4.038 -4.550 1.00 0.00 C ATOM 610 CG LYS B 34 -9.978 4.065 -3.197 1.00 0.00 C ATOM 611 CD LYS B 34 -11.441 4.431 -3.320 1.00 0.00 C ATOM 612 CE LYS B 34 -12.041 4.816 -1.978 1.00 0.00 C ATOM 613 NZ LYS B 34 -11.637 6.187 -1.561 1.00 0.00 N ATOM 0 H LYS B 34 -9.661 1.801 -3.606 1.00 0.00 H new ATOM 0 HA LYS B 34 -10.679 3.078 -5.893 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.229 4.016 -4.412 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -9.545 4.961 -5.080 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.883 3.089 -2.721 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.473 4.784 -2.553 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -11.551 5.260 -4.019 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -11.993 3.588 -3.737 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -13.128 4.760 -2.037 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.726 4.099 -1.220 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.159 6.457 -0.703 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -10.616 6.203 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -11.854 6.860 -2.324 1.00 0.00 H new ATOM 627 N TRP B 35 -7.601 1.949 -5.970 1.00 0.00 N ATOM 628 CA TRP B 35 -6.456 1.570 -6.774 1.00 0.00 C ATOM 629 C TRP B 35 -6.789 0.339 -7.607 1.00 0.00 C ATOM 630 O TRP B 35 -6.318 0.185 -8.734 1.00 0.00 O ATOM 631 CB TRP B 35 -5.277 1.270 -5.848 1.00 0.00 C ATOM 632 CG TRP B 35 -5.261 2.105 -4.608 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.886 1.686 -3.371 1.00 0.00 C ATOM 634 CD2 TRP B 35 -5.657 3.478 -4.461 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.008 2.702 -2.472 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.481 3.810 -3.109 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.140 4.458 -5.333 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.767 5.067 -2.605 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -6.430 5.712 -4.830 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.243 6.007 -3.474 1.00 0.00 C ATOM 0 H TRP B 35 -7.515 1.685 -4.988 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.195 2.386 -7.448 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.306 0.217 -5.567 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.347 1.428 -6.395 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.541 0.690 -3.135 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.781 2.643 -1.479 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.284 4.239 -6.381 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.619 5.297 -1.560 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.807 6.477 -5.493 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.479 6.996 -3.109 1.00 0.00 H new ATOM 651 N ASP B 36 -7.610 -0.532 -7.027 1.00 0.00 N ATOM 652 CA ASP B 36 -8.032 -1.762 -7.685 1.00 0.00 C ATOM 653 C ASP B 36 -8.564 -1.484 -9.088 1.00 0.00 C ATOM 654 O ASP B 36 -9.261 -0.463 -9.263 1.00 0.00 O ATOM 655 CB ASP B 36 -9.107 -2.452 -6.848 1.00 0.00 C ATOM 656 CG ASP B 36 -8.730 -3.872 -6.475 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.008 -4.522 -7.261 1.00 0.00 O ATOM 658 OD2 ASP B 36 -9.156 -4.336 -5.397 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.277 -2.289 -9.999 1.00 0.00 O ATOM 0 H ASP B 36 -7.999 -0.405 -6.093 1.00 0.00 H new ATOM 0 HA ASP B 36 -7.164 -2.415 -7.776 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.281 -1.875 -5.940 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -10.045 -2.463 -7.404 1.00 0.00 H new TER 664 ASP B 36