USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 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 -109:sc= -9.86! (180deg=-14.8!) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0.592 (180deg=0.252) USER MOD Single : A 3 LYS NZ :NH3+ -173:sc= -3.27 (180deg=-3.37!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.348 X(o=-0.35,f=0) USER MOD Single : B 12 LYS NZ :NH3+ -126:sc= 0.132 (180deg=-0.229) USER MOD Single : B 16 THR OG1 : rot 80:sc= -6.8 USER MOD Single : B 18 HIS : no HD1:sc= -3.35! C(o=-3.4!,f=-6.3!) USER MOD Single : B 21 LYS NZ :NH3+ -159:sc= -0.0956 (180deg=-0.652) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ -159:sc= -0.214 (180deg=-0.802) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.176 -5.210 9.139 1.00 0.00 N ATOM 2 CA MET A 1 13.263 -4.038 9.197 1.00 0.00 C ATOM 3 C MET A 1 12.331 -4.113 10.408 1.00 0.00 C ATOM 4 O MET A 1 12.702 -4.649 11.453 1.00 0.00 O ATOM 5 CB MET A 1 12.462 -3.967 7.898 1.00 0.00 C ATOM 6 CG MET A 1 12.550 -5.214 7.035 1.00 0.00 C ATOM 7 SD MET A 1 11.728 -6.641 7.775 1.00 0.00 S ATOM 8 CE MET A 1 10.255 -5.879 8.453 1.00 0.00 C ATOM 0 H1 MET A 1 14.861 -5.079 8.367 1.00 0.00 H new ATOM 0 H2 MET A 1 14.685 -5.299 10.042 1.00 0.00 H new ATOM 0 H3 MET A 1 13.622 -6.073 8.967 1.00 0.00 H new ATOM 0 HA MET A 1 13.858 -3.132 9.309 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.416 -3.782 8.141 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.811 -3.113 7.317 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.104 -5.008 6.062 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.598 -5.455 6.860 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.324 -5.859 9.541 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.166 -4.860 8.076 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.378 -6.454 8.156 1.00 0.00 H new ATOM 20 N TRP A 2 11.132 -3.553 10.270 1.00 0.00 N ATOM 21 CA TRP A 2 10.161 -3.535 11.363 1.00 0.00 C ATOM 22 C TRP A 2 8.856 -4.236 10.983 1.00 0.00 C ATOM 23 O TRP A 2 8.573 -5.336 11.459 1.00 0.00 O ATOM 24 CB TRP A 2 9.868 -2.086 11.774 1.00 0.00 C ATOM 25 CG TRP A 2 10.736 -1.103 11.074 1.00 0.00 C ATOM 26 CD1 TRP A 2 11.834 -0.445 11.544 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.552 -0.683 9.741 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.346 0.365 10.555 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.566 0.229 9.434 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.614 -1.008 8.779 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.658 0.822 8.182 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.699 -0.426 7.546 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.716 0.481 7.251 1.00 0.00 C ATOM 0 H TRP A 2 10.809 -3.105 9.412 1.00 0.00 H new ATOM 0 HA TRP A 2 10.598 -4.079 12.200 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.823 -1.857 11.563 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.005 -1.983 12.850 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.240 -0.544 12.540 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.166 0.965 10.641 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.825 -1.712 8.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.444 1.526 7.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.969 -0.672 6.789 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.761 0.923 6.267 1.00 0.00 H new ATOM 44 N LYS A 3 8.049 -3.579 10.148 1.00 0.00 N ATOM 45 CA LYS A 3 6.759 -4.128 9.736 1.00 0.00 C ATOM 46 C LYS A 3 6.646 -4.309 8.226 1.00 0.00 C ATOM 47 O LYS A 3 5.866 -5.136 7.759 1.00 0.00 O ATOM 48 CB LYS A 3 5.617 -3.240 10.237 1.00 0.00 C ATOM 49 CG LYS A 3 5.681 -1.809 9.738 1.00 0.00 C ATOM 50 CD LYS A 3 6.800 -1.042 10.390 1.00 0.00 C ATOM 51 CE LYS A 3 6.901 0.371 9.847 1.00 0.00 C ATOM 52 NZ LYS A 3 5.564 0.974 9.587 1.00 0.00 N ATOM 0 H LYS A 3 8.267 -2.668 9.745 1.00 0.00 H new ATOM 0 HA LYS A 3 6.685 -5.118 10.186 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.668 -3.679 9.929 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.627 -3.234 11.327 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.820 -1.806 8.657 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.733 -1.311 9.939 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.638 -1.007 11.467 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.743 -1.563 10.226 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.445 0.993 10.558 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.479 0.362 8.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.683 1.889 9.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.007 0.337 8.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.067 1.117 10.489 1.00 0.00 H new ATOM 66 N VAL A 4 7.413 -3.527 7.479 1.00 0.00 N ATOM 67 CA VAL A 4 7.404 -3.575 6.016 1.00 0.00 C ATOM 68 C VAL A 4 7.284 -4.992 5.491 1.00 0.00 C ATOM 69 O VAL A 4 6.544 -5.239 4.542 1.00 0.00 O ATOM 70 CB VAL A 4 8.676 -2.942 5.445 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.861 -3.324 6.286 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.921 -3.360 4.010 1.00 0.00 C ATOM 0 H VAL A 4 8.060 -2.840 7.866 1.00 0.00 H new ATOM 0 HA VAL A 4 6.529 -3.011 5.692 1.00 0.00 H new ATOM 0 HB VAL A 4 8.539 -1.861 5.462 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.762 -2.870 5.873 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.712 -2.971 7.307 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.970 -4.408 6.289 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.833 -2.888 3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.028 -4.444 3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.079 -3.049 3.392 1.00 0.00 H new ATOM 82 N GLY A 5 8.015 -5.914 6.110 1.00 0.00 N ATOM 83 CA GLY A 5 7.975 -7.301 5.690 1.00 0.00 C ATOM 84 C GLY A 5 6.613 -7.674 5.179 1.00 0.00 C ATOM 85 O GLY A 5 6.476 -8.294 4.125 1.00 0.00 O ATOM 0 H GLY A 5 8.635 -5.723 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.718 -7.469 4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.241 -7.945 6.528 1.00 0.00 H new ATOM 89 N PHE A 6 5.599 -7.260 5.923 1.00 0.00 N ATOM 90 CA PHE A 6 4.242 -7.508 5.548 1.00 0.00 C ATOM 91 C PHE A 6 3.498 -6.198 5.373 1.00 0.00 C ATOM 92 O PHE A 6 2.348 -6.186 4.960 1.00 0.00 O ATOM 93 CB PHE A 6 3.550 -8.348 6.592 1.00 0.00 C ATOM 94 CG PHE A 6 4.485 -9.121 7.481 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.224 -10.181 6.978 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.627 -8.786 8.819 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.085 -10.893 7.792 1.00 0.00 C ATOM 98 CE2 PHE A 6 5.487 -9.495 9.638 1.00 0.00 C ATOM 99 CZ PHE A 6 6.217 -10.549 9.123 1.00 0.00 C ATOM 0 H PHE A 6 5.707 -6.746 6.797 1.00 0.00 H new ATOM 0 HA PHE A 6 4.242 -8.049 4.602 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.931 -7.700 7.212 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.879 -9.048 6.093 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.126 -10.454 5.938 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.060 -7.962 9.226 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.654 -11.717 7.388 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.588 -9.225 10.679 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.890 -11.103 9.760 1.00 0.00 H new ATOM 109 N PHE A 7 4.158 -5.095 5.705 1.00 0.00 N ATOM 110 CA PHE A 7 3.537 -3.785 5.595 1.00 0.00 C ATOM 111 C PHE A 7 3.587 -3.247 4.178 1.00 0.00 C ATOM 112 O PHE A 7 2.610 -2.687 3.681 1.00 0.00 O ATOM 113 CB PHE A 7 4.208 -2.809 6.545 1.00 0.00 C ATOM 114 CG PHE A 7 3.331 -2.400 7.687 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.679 -3.350 8.450 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.164 -1.064 7.994 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.871 -2.973 9.505 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.360 -0.676 9.044 1.00 0.00 C ATOM 119 CZ PHE A 7 1.711 -1.632 9.803 1.00 0.00 C ATOM 0 H PHE A 7 5.118 -5.083 6.051 1.00 0.00 H new ATOM 0 HA PHE A 7 2.487 -3.897 5.866 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.118 -3.262 6.938 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.509 -1.920 5.990 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.802 -4.398 8.219 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.670 -0.314 7.404 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.366 -3.723 10.095 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.237 0.372 9.273 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.080 -1.332 10.627 1.00 0.00 H new ATOM 129 N LYS A 8 4.725 -3.423 3.533 1.00 0.00 N ATOM 130 CA LYS A 8 4.908 -2.964 2.168 1.00 0.00 C ATOM 131 C LYS A 8 3.808 -3.531 1.275 1.00 0.00 C ATOM 132 O LYS A 8 3.557 -3.035 0.179 1.00 0.00 O ATOM 133 CB LYS A 8 6.260 -3.436 1.662 1.00 0.00 C ATOM 134 CG LYS A 8 6.293 -4.933 1.474 1.00 0.00 C ATOM 135 CD LYS A 8 7.609 -5.536 1.913 1.00 0.00 C ATOM 136 CE LYS A 8 7.685 -6.996 1.517 1.00 0.00 C ATOM 137 NZ LYS A 8 8.817 -7.266 0.588 1.00 0.00 N ATOM 0 H LYS A 8 5.542 -3.883 3.935 1.00 0.00 H new ATOM 0 HA LYS A 8 4.861 -1.875 2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.486 -2.945 0.715 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.036 -3.140 2.368 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.480 -5.387 2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.119 -5.169 0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.435 -4.988 1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.716 -5.441 2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.797 -7.609 2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.749 -7.292 1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.832 -8.277 0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.698 -6.702 -0.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.713 -7.009 1.049 1.00 0.00 H new ATOM 151 N ARG A 9 3.170 -4.592 1.760 1.00 0.00 N ATOM 152 CA ARG A 9 2.102 -5.253 1.028 1.00 0.00 C ATOM 153 C ARG A 9 0.762 -5.017 1.718 1.00 0.00 C ATOM 154 O ARG A 9 -0.164 -4.453 1.134 1.00 0.00 O ATOM 155 CB ARG A 9 2.372 -6.757 0.930 1.00 0.00 C ATOM 156 CG ARG A 9 3.848 -7.116 0.870 1.00 0.00 C ATOM 157 CD ARG A 9 4.278 -7.911 2.092 1.00 0.00 C ATOM 158 NE ARG A 9 3.990 -9.336 1.950 1.00 0.00 N ATOM 159 CZ ARG A 9 3.095 -9.985 2.689 1.00 0.00 C ATOM 160 NH1 ARG A 9 2.410 -9.340 3.625 1.00 0.00 N ATOM 161 NH2 ARG A 9 2.888 -11.281 2.497 1.00 0.00 N ATOM 0 H ARG A 9 3.379 -5.013 2.665 1.00 0.00 H new ATOM 0 HA ARG A 9 2.065 -4.833 0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.922 -7.254 1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.877 -7.148 0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.046 -7.696 -0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.443 -6.205 0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.347 -7.772 2.257 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.767 -7.524 2.974 1.00 0.00 H new ATOM 0 HE ARG A 9 4.504 -9.863 1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.570 -8.344 3.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.724 -9.840 4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.416 -11.781 1.782 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.201 -11.777 3.065 1.00 0.00 H new ATOM 175 N ASN A 10 0.674 -5.458 2.971 1.00 0.00 N ATOM 176 CA ASN A 10 -0.541 -5.309 3.763 1.00 0.00 C ATOM 177 C ASN A 10 -0.889 -3.846 3.985 1.00 0.00 C ATOM 178 O ASN A 10 -1.758 -3.290 3.313 1.00 0.00 O ATOM 179 CB ASN A 10 -0.393 -6.009 5.102 1.00 0.00 C ATOM 180 CG ASN A 10 -1.640 -6.775 5.498 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.762 -7.969 5.228 1.00 0.00 O ATOM 182 ND2 ASN A 10 -2.578 -6.088 6.143 1.00 0.00 N ATOM 0 H ASN A 10 1.437 -5.925 3.461 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.353 -5.771 3.202 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.452 -6.696 5.058 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.164 -5.271 5.871 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.439 -6.550 6.434 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.436 -5.099 6.347 1.00 0.00 H new ATOM 189 N ARG A 11 -0.207 -3.237 4.940 1.00 0.00 N ATOM 190 CA ARG A 11 -0.428 -1.841 5.279 1.00 0.00 C ATOM 191 C ARG A 11 0.339 -0.920 4.339 1.00 0.00 C ATOM 192 O ARG A 11 0.816 0.136 4.804 1.00 0.00 O ATOM 193 CB ARG A 11 0.002 -1.605 6.717 1.00 0.00 C ATOM 194 CG ARG A 11 -1.147 -1.617 7.715 1.00 0.00 C ATOM 195 CD ARG A 11 -1.797 -2.990 7.815 1.00 0.00 C ATOM 196 NE ARG A 11 -0.810 -4.058 7.969 1.00 0.00 N ATOM 197 CZ ARG A 11 -1.006 -5.145 8.710 1.00 0.00 C ATOM 198 NH1 ARG A 11 -2.147 -5.314 9.365 1.00 0.00 N ATOM 199 NH2 ARG A 11 -0.056 -6.066 8.797 1.00 0.00 N ATOM 200 OXT ARG A 11 0.456 -1.263 3.145 1.00 0.00 O ATOM 0 H ARG A 11 0.513 -3.694 5.500 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.489 -1.614 5.170 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.724 -2.371 7.000 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.514 -0.645 6.780 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.779 -1.317 8.696 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.895 -0.882 7.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.482 -3.005 8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.393 -3.174 6.921 1.00 0.00 H new ATOM 0 HE ARG A 11 0.080 -3.964 7.480 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.881 -4.608 9.302 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.291 -6.150 9.931 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.824 -5.940 8.296 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.205 -6.900 9.365 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 10.088 0.863 0.867 1.00 0.00 N ATOM 216 CA LYS B 12 8.953 0.544 1.771 1.00 0.00 C ATOM 217 C LYS B 12 8.383 1.806 2.404 1.00 0.00 C ATOM 218 O LYS B 12 7.232 1.827 2.839 1.00 0.00 O ATOM 219 CB LYS B 12 9.446 -0.418 2.858 1.00 0.00 C ATOM 220 CG LYS B 12 9.992 0.269 4.099 1.00 0.00 C ATOM 221 CD LYS B 12 11.276 1.031 3.802 1.00 0.00 C ATOM 222 CE LYS B 12 12.417 0.089 3.461 1.00 0.00 C ATOM 223 NZ LYS B 12 12.800 -0.767 4.618 1.00 0.00 N ATOM 0 HA LYS B 12 8.156 0.078 1.192 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.623 -1.070 3.150 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.224 -1.055 2.437 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.244 0.957 4.493 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.181 -0.475 4.873 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.109 1.717 2.972 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.549 1.637 4.666 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.126 -0.544 2.623 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.281 0.669 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.819 -0.669 4.800 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.268 -0.470 5.461 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.581 -1.760 4.402 1.00 0.00 H new ATOM 239 N LEU B 13 9.193 2.859 2.458 1.00 0.00 N ATOM 240 CA LEU B 13 8.752 4.114 3.047 1.00 0.00 C ATOM 241 C LEU B 13 7.844 4.879 2.093 1.00 0.00 C ATOM 242 O LEU B 13 7.795 6.110 2.104 1.00 0.00 O ATOM 243 CB LEU B 13 9.948 4.970 3.459 1.00 0.00 C ATOM 244 CG LEU B 13 9.893 5.484 4.898 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.969 4.820 5.746 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.033 6.997 4.931 1.00 0.00 C ATOM 0 H LEU B 13 10.150 2.867 2.104 1.00 0.00 H new ATOM 0 HA LEU B 13 8.176 3.879 3.942 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.859 4.386 3.330 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.018 5.823 2.784 1.00 0.00 H new ATOM 0 HG LEU B 13 8.922 5.224 5.320 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.913 5.199 6.766 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.814 3.741 5.751 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.951 5.044 5.329 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.991 7.344 5.964 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.988 7.284 4.490 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.220 7.450 4.363 1.00 0.00 H new ATOM 258 N LEU B 14 7.113 4.126 1.286 1.00 0.00 N ATOM 259 CA LEU B 14 6.178 4.688 0.329 1.00 0.00 C ATOM 260 C LEU B 14 4.842 3.964 0.452 1.00 0.00 C ATOM 261 O LEU B 14 3.780 4.538 0.211 1.00 0.00 O ATOM 262 CB LEU B 14 6.734 4.568 -1.096 1.00 0.00 C ATOM 263 CG LEU B 14 5.721 4.152 -2.164 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.879 5.345 -2.594 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.428 3.540 -3.361 1.00 0.00 C ATOM 0 H LEU B 14 7.153 3.107 1.278 1.00 0.00 H new ATOM 0 HA LEU B 14 6.031 5.747 0.541 1.00 0.00 H new ATOM 0 HB2 LEU B 14 7.164 5.528 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.548 3.843 -1.090 1.00 0.00 H new ATOM 0 HG LEU B 14 5.059 3.400 -1.735 1.00 0.00 H new ATOM 0 HD11 LEU B 14 4.164 5.031 -3.354 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.342 5.741 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.528 6.119 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.691 3.250 -4.110 1.00 0.00 H new ATOM 0 HD22 LEU B 14 7.114 4.270 -3.791 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.987 2.660 -3.043 1.00 0.00 H new ATOM 277 N ILE B 15 4.914 2.695 0.842 1.00 0.00 N ATOM 278 CA ILE B 15 3.726 1.872 1.021 1.00 0.00 C ATOM 279 C ILE B 15 3.637 1.346 2.453 1.00 0.00 C ATOM 280 O ILE B 15 2.664 1.597 3.157 1.00 0.00 O ATOM 281 CB ILE B 15 3.707 0.683 0.035 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.689 -0.372 0.470 1.00 0.00 C ATOM 283 CG2 ILE B 15 5.091 0.061 -0.082 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.301 0.176 0.688 1.00 0.00 C ATOM 0 H ILE B 15 5.790 2.213 1.041 1.00 0.00 H new ATOM 0 HA ILE B 15 2.864 2.507 0.817 1.00 0.00 H new ATOM 0 HB ILE B 15 3.411 1.063 -0.943 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.646 -1.155 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.035 -0.838 1.393 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.056 -0.775 -0.781 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.796 0.809 -0.445 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.413 -0.297 0.896 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.635 -0.631 0.995 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.329 0.939 1.466 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.934 0.617 -0.239 1.00 0.00 H new ATOM 296 N THR B 16 4.662 0.611 2.867 1.00 0.00 N ATOM 297 CA THR B 16 4.723 0.033 4.207 1.00 0.00 C ATOM 298 C THR B 16 4.214 1.003 5.267 1.00 0.00 C ATOM 299 O THR B 16 3.126 0.852 5.818 1.00 0.00 O ATOM 300 CB THR B 16 6.176 -0.342 4.537 1.00 0.00 C ATOM 301 OG1 THR B 16 6.523 -1.583 3.965 1.00 0.00 O ATOM 302 CG2 THR B 16 6.472 -0.426 6.021 1.00 0.00 C ATOM 0 H THR B 16 5.473 0.398 2.286 1.00 0.00 H new ATOM 0 HA THR B 16 4.084 -0.850 4.215 1.00 0.00 H new ATOM 0 HB THR B 16 6.768 0.470 4.116 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.735 -1.458 3.017 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.518 -0.695 6.169 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.277 0.540 6.486 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.834 -1.183 6.477 1.00 0.00 H new ATOM 310 N ILE B 17 5.059 1.968 5.561 1.00 0.00 N ATOM 311 CA ILE B 17 4.815 2.974 6.580 1.00 0.00 C ATOM 312 C ILE B 17 4.091 4.203 6.041 1.00 0.00 C ATOM 313 O ILE B 17 3.237 4.778 6.712 1.00 0.00 O ATOM 314 CB ILE B 17 6.174 3.419 7.124 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.029 4.585 8.101 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.060 3.793 5.946 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.501 4.166 9.455 1.00 0.00 C ATOM 0 H ILE B 17 5.956 2.080 5.089 1.00 0.00 H new ATOM 0 HA ILE B 17 4.178 2.531 7.346 1.00 0.00 H new ATOM 0 HB ILE B 17 6.630 2.602 7.683 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.999 5.066 8.229 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.359 5.329 7.671 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.035 4.114 6.312 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.183 2.928 5.294 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.597 4.606 5.386 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.422 5.040 10.101 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.517 3.711 9.337 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.183 3.444 9.904 1.00 0.00 H new ATOM 329 N HIS B 18 4.476 4.624 4.850 1.00 0.00 N ATOM 330 CA HIS B 18 3.908 5.812 4.238 1.00 0.00 C ATOM 331 C HIS B 18 2.399 5.681 4.011 1.00 0.00 C ATOM 332 O HIS B 18 1.706 6.680 3.820 1.00 0.00 O ATOM 333 CB HIS B 18 4.645 6.098 2.927 1.00 0.00 C ATOM 334 CG HIS B 18 3.925 7.028 2.012 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.741 6.689 1.416 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.220 8.279 1.586 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.325 7.687 0.655 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.207 8.666 0.743 1.00 0.00 N ATOM 0 H HIS B 18 5.185 4.157 4.284 1.00 0.00 H new ATOM 0 HA HIS B 18 4.040 6.651 4.921 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.624 6.519 3.158 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.817 5.156 2.407 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.088 8.862 1.858 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.421 7.699 0.064 1.00 0.00 H new ATOM 0 HE2 HIS B 18 3.146 9.564 0.263 1.00 0.00 H new ATOM 347 N ASP B 19 1.886 4.459 4.037 1.00 0.00 N ATOM 348 CA ASP B 19 0.457 4.244 3.835 1.00 0.00 C ATOM 349 C ASP B 19 -0.333 4.710 5.048 1.00 0.00 C ATOM 350 O ASP B 19 -1.317 5.437 4.916 1.00 0.00 O ATOM 351 CB ASP B 19 0.175 2.779 3.543 1.00 0.00 C ATOM 352 CG ASP B 19 -1.308 2.472 3.450 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.075 3.361 3.019 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.704 1.343 3.805 1.00 0.00 O ATOM 0 H ASP B 19 2.429 3.610 4.194 1.00 0.00 H new ATOM 0 HA ASP B 19 0.140 4.834 2.975 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.658 2.501 2.607 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.620 2.165 4.326 1.00 0.00 H new ATOM 359 N ARG B 20 0.116 4.315 6.236 1.00 0.00 N ATOM 360 CA ARG B 20 -0.547 4.731 7.466 1.00 0.00 C ATOM 361 C ARG B 20 -0.364 6.232 7.653 1.00 0.00 C ATOM 362 O ARG B 20 -0.869 6.829 8.602 1.00 0.00 O ATOM 363 CB ARG B 20 0.010 3.963 8.666 1.00 0.00 C ATOM 364 CG ARG B 20 1.441 4.329 9.022 1.00 0.00 C ATOM 365 CD ARG B 20 1.997 3.420 10.105 1.00 0.00 C ATOM 366 NE ARG B 20 1.054 3.230 11.203 1.00 0.00 N ATOM 367 CZ ARG B 20 0.714 4.188 12.059 1.00 0.00 C ATOM 368 NH1 ARG B 20 1.236 5.402 11.944 1.00 0.00 N ATOM 369 NH2 ARG B 20 -0.150 3.931 13.032 1.00 0.00 N ATOM 0 H ARG B 20 0.928 3.713 6.372 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.611 4.507 7.394 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.628 4.148 9.531 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.040 2.895 8.456 1.00 0.00 H new ATOM 0 HG2 ARG B 20 2.067 4.261 8.132 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.479 5.365 9.360 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.247 2.452 9.671 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.923 3.844 10.493 1.00 0.00 H new ATOM 0 HE ARG B 20 0.632 2.309 11.320 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.901 5.603 11.197 1.00 0.00 H new ATOM 0 HH12 ARG B 20 0.973 6.135 12.603 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.553 2.998 13.123 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -0.411 4.666 13.689 1.00 0.00 H new ATOM 383 N LYS B 21 0.368 6.820 6.715 1.00 0.00 N ATOM 384 CA LYS B 21 0.653 8.243 6.708 1.00 0.00 C ATOM 385 C LYS B 21 -0.363 8.989 5.852 1.00 0.00 C ATOM 386 O LYS B 21 -0.818 10.075 6.212 1.00 0.00 O ATOM 387 CB LYS B 21 2.054 8.462 6.143 1.00 0.00 C ATOM 388 CG LYS B 21 2.343 9.904 5.766 1.00 0.00 C ATOM 389 CD LYS B 21 3.352 9.994 4.633 1.00 0.00 C ATOM 390 CE LYS B 21 3.509 11.422 4.134 1.00 0.00 C ATOM 391 NZ LYS B 21 2.202 12.025 3.754 1.00 0.00 N ATOM 0 H LYS B 21 0.783 6.315 5.932 1.00 0.00 H new ATOM 0 HA LYS B 21 0.593 8.625 7.727 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.788 8.134 6.879 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.183 7.833 5.262 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.417 10.396 5.469 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.723 10.439 6.636 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.317 9.619 4.974 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.034 9.354 3.810 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.976 12.028 4.910 1.00 0.00 H new ATOM 0 HE3 LYS B 21 4.178 11.434 3.274 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 2.363 12.824 3.108 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 1.614 11.310 3.281 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 1.715 12.364 4.608 1.00 0.00 H new ATOM 405 N GLU B 22 -0.699 8.400 4.710 1.00 0.00 N ATOM 406 CA GLU B 22 -1.644 9.006 3.782 1.00 0.00 C ATOM 407 C GLU B 22 -3.090 8.807 4.239 1.00 0.00 C ATOM 408 O GLU B 22 -3.541 9.448 5.188 1.00 0.00 O ATOM 409 CB GLU B 22 -1.440 8.435 2.375 1.00 0.00 C ATOM 410 CG GLU B 22 -1.233 6.928 2.348 1.00 0.00 C ATOM 411 CD GLU B 22 -1.691 6.297 1.046 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.322 7.004 0.232 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.419 5.096 0.842 1.00 0.00 O ATOM 0 H GLU B 22 -0.329 7.500 4.405 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.453 10.079 3.761 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.307 8.684 1.763 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.577 8.919 1.918 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.177 6.708 2.502 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.777 6.476 3.177 1.00 0.00 H new ATOM 420 N PHE B 23 -3.819 7.931 3.549 1.00 0.00 N ATOM 421 CA PHE B 23 -5.218 7.674 3.879 1.00 0.00 C ATOM 422 C PHE B 23 -5.466 6.207 4.225 1.00 0.00 C ATOM 423 O PHE B 23 -6.508 5.651 3.876 1.00 0.00 O ATOM 424 CB PHE B 23 -6.111 8.092 2.711 1.00 0.00 C ATOM 425 CG PHE B 23 -6.286 9.580 2.595 1.00 0.00 C ATOM 426 CD1 PHE B 23 -7.233 10.241 3.360 1.00 0.00 C ATOM 427 CD2 PHE B 23 -5.503 10.316 1.720 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.395 11.610 3.255 1.00 0.00 C ATOM 429 CE2 PHE B 23 -5.659 11.685 1.613 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.607 12.333 2.381 1.00 0.00 C ATOM 0 H PHE B 23 -3.465 7.389 2.761 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.463 8.265 4.762 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.685 7.711 1.783 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.090 7.627 2.827 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.851 9.681 4.046 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -4.763 9.814 1.115 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -8.137 12.114 3.856 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -5.040 12.248 0.930 1.00 0.00 H new ATOM 0 HZ PHE B 23 -6.732 13.403 2.298 1.00 0.00 H new ATOM 440 N ALA B 24 -4.514 5.586 4.915 1.00 0.00 N ATOM 441 CA ALA B 24 -4.644 4.187 5.309 1.00 0.00 C ATOM 442 C ALA B 24 -5.916 3.951 6.119 1.00 0.00 C ATOM 443 O ALA B 24 -6.316 2.808 6.339 1.00 0.00 O ATOM 444 CB ALA B 24 -3.431 3.736 6.103 1.00 0.00 C ATOM 0 H ALA B 24 -3.645 6.029 5.213 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.708 3.596 4.395 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.550 2.690 6.386 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.535 3.847 5.493 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.336 4.346 7.001 1.00 0.00 H new ATOM 450 N LYS B 25 -6.543 5.040 6.564 1.00 0.00 N ATOM 451 CA LYS B 25 -7.769 4.951 7.351 1.00 0.00 C ATOM 452 C LYS B 25 -8.762 3.991 6.702 1.00 0.00 C ATOM 453 O LYS B 25 -9.252 3.064 7.348 1.00 0.00 O ATOM 454 CB LYS B 25 -8.404 6.335 7.516 1.00 0.00 C ATOM 455 CG LYS B 25 -8.212 7.250 6.315 1.00 0.00 C ATOM 456 CD LYS B 25 -7.223 8.369 6.612 1.00 0.00 C ATOM 457 CE LYS B 25 -7.719 9.278 7.727 1.00 0.00 C ATOM 458 NZ LYS B 25 -8.321 10.533 7.196 1.00 0.00 N ATOM 0 H LYS B 25 -6.221 5.992 6.392 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.510 4.565 8.337 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.471 6.214 7.701 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -7.980 6.816 8.398 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.857 6.666 5.466 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.172 7.679 6.027 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.261 7.940 6.893 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -7.057 8.957 5.709 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -8.458 8.747 8.327 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -6.889 9.526 8.389 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -8.646 11.124 7.988 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -7.609 11.054 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -9.129 10.299 6.584 1.00 0.00 H new ATOM 472 N PHE B 26 -9.043 4.206 5.419 1.00 0.00 N ATOM 473 CA PHE B 26 -9.965 3.341 4.691 1.00 0.00 C ATOM 474 C PHE B 26 -9.237 2.557 3.618 1.00 0.00 C ATOM 475 O PHE B 26 -9.858 1.984 2.725 1.00 0.00 O ATOM 476 CB PHE B 26 -11.123 4.139 4.083 1.00 0.00 C ATOM 477 CG PHE B 26 -10.799 5.576 3.798 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.030 5.919 2.701 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.272 6.583 4.621 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.735 7.239 2.429 1.00 0.00 C ATOM 481 CE2 PHE B 26 -10.982 7.907 4.355 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.212 8.236 3.257 1.00 0.00 C ATOM 0 H PHE B 26 -8.648 4.967 4.866 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.387 2.636 5.407 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.433 3.658 3.156 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.974 4.098 4.763 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.656 5.144 2.049 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -11.875 6.331 5.481 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.132 7.492 1.570 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -11.357 8.684 5.005 1.00 0.00 H new ATOM 0 HZ PHE B 26 -9.983 9.270 3.046 1.00 0.00 H new ATOM 492 N GLU B 27 -7.918 2.512 3.728 1.00 0.00 N ATOM 493 CA GLU B 27 -7.103 1.774 2.781 1.00 0.00 C ATOM 494 C GLU B 27 -7.010 0.317 3.194 1.00 0.00 C ATOM 495 O GLU B 27 -6.217 -0.451 2.655 1.00 0.00 O ATOM 496 CB GLU B 27 -5.718 2.384 2.682 1.00 0.00 C ATOM 497 CG GLU B 27 -5.494 3.116 1.383 1.00 0.00 C ATOM 498 CD GLU B 27 -4.138 2.819 0.779 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.602 1.719 1.035 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.608 3.685 0.053 1.00 0.00 O ATOM 0 H GLU B 27 -7.391 2.979 4.465 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.574 1.830 1.800 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.569 3.074 3.513 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.971 1.597 2.784 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.273 2.838 0.674 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.586 4.189 1.553 1.00 0.00 H new ATOM 507 N GLU B 28 -7.843 -0.048 4.151 1.00 0.00 N ATOM 508 CA GLU B 28 -7.899 -1.408 4.648 1.00 0.00 C ATOM 509 C GLU B 28 -9.303 -1.948 4.431 1.00 0.00 C ATOM 510 O GLU B 28 -9.621 -3.079 4.799 1.00 0.00 O ATOM 511 CB GLU B 28 -7.521 -1.445 6.129 1.00 0.00 C ATOM 512 CG GLU B 28 -6.034 -1.253 6.374 1.00 0.00 C ATOM 513 CD GLU B 28 -5.294 -2.569 6.532 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.913 -3.163 5.502 1.00 0.00 O ATOM 515 OE2 GLU B 28 -5.096 -3.003 7.687 1.00 0.00 O ATOM 0 H GLU B 28 -8.498 0.589 4.604 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.187 -2.032 4.109 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.073 -0.667 6.657 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.832 -2.400 6.553 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.602 -0.695 5.544 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.892 -0.651 7.271 1.00 0.00 H new ATOM 522 N GLU B 29 -10.137 -1.108 3.822 1.00 0.00 N ATOM 523 CA GLU B 29 -11.517 -1.454 3.530 1.00 0.00 C ATOM 524 C GLU B 29 -11.790 -1.383 2.030 1.00 0.00 C ATOM 525 O GLU B 29 -11.963 -2.410 1.371 1.00 0.00 O ATOM 526 CB GLU B 29 -12.464 -0.512 4.277 1.00 0.00 C ATOM 527 CG GLU B 29 -12.252 -0.506 5.783 1.00 0.00 C ATOM 528 CD GLU B 29 -12.518 -1.858 6.414 1.00 0.00 C ATOM 529 OE1 GLU B 29 -13.632 -2.391 6.227 1.00 0.00 O ATOM 530 OE2 GLU B 29 -11.613 -2.383 7.096 1.00 0.00 O ATOM 0 H GLU B 29 -9.871 -0.171 3.519 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.690 -2.477 3.864 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.332 0.501 3.896 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.493 -0.801 4.064 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.228 -0.203 6.001 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -12.908 0.238 6.236 1.00 0.00 H new ATOM 537 N ARG B 30 -11.840 -0.162 1.496 1.00 0.00 N ATOM 538 CA ARG B 30 -12.109 0.040 0.074 1.00 0.00 C ATOM 539 C ARG B 30 -10.977 0.791 -0.624 1.00 0.00 C ATOM 540 O ARG B 30 -10.671 0.519 -1.787 1.00 0.00 O ATOM 541 CB ARG B 30 -13.429 0.794 -0.099 1.00 0.00 C ATOM 542 CG ARG B 30 -13.272 2.208 -0.640 1.00 0.00 C ATOM 543 CD ARG B 30 -13.593 2.276 -2.125 1.00 0.00 C ATOM 544 NE ARG B 30 -14.980 1.913 -2.403 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.002 2.754 -2.281 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.797 4.002 -1.882 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.233 2.347 -2.562 1.00 0.00 N ATOM 0 H ARG B 30 -11.698 0.698 2.025 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.182 -0.942 -0.394 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.072 0.228 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.938 0.840 0.864 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -13.930 2.883 -0.093 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.252 2.552 -0.471 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.402 3.285 -2.491 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -12.927 1.607 -2.671 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.176 0.960 -2.708 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.852 4.320 -1.667 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.584 4.644 -1.790 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.395 1.389 -2.872 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.017 2.992 -2.468 1.00 0.00 H new ATOM 561 N ALA B 31 -10.374 1.749 0.076 1.00 0.00 N ATOM 562 CA ALA B 31 -9.295 2.551 -0.494 1.00 0.00 C ATOM 563 C ALA B 31 -8.070 1.713 -0.825 1.00 0.00 C ATOM 564 O ALA B 31 -7.016 2.254 -1.147 1.00 0.00 O ATOM 565 CB ALA B 31 -8.902 3.672 0.443 1.00 0.00 C ATOM 0 H ALA B 31 -10.614 1.988 1.038 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.678 2.973 -1.423 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.097 4.255 -0.004 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.762 4.318 0.619 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.563 3.253 1.390 1.00 0.00 H new ATOM 571 N ARG B 32 -8.209 0.401 -0.756 1.00 0.00 N ATOM 572 CA ARG B 32 -7.105 -0.485 -1.064 1.00 0.00 C ATOM 573 C ARG B 32 -7.360 -1.202 -2.366 1.00 0.00 C ATOM 574 O ARG B 32 -6.482 -1.291 -3.220 1.00 0.00 O ATOM 575 CB ARG B 32 -6.904 -1.507 0.037 1.00 0.00 C ATOM 576 CG ARG B 32 -5.453 -1.887 0.237 1.00 0.00 C ATOM 577 CD ARG B 32 -4.875 -2.443 -1.048 1.00 0.00 C ATOM 578 NE ARG B 32 -5.063 -3.888 -1.158 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.069 -4.749 -1.358 1.00 0.00 C ATOM 580 NH1 ARG B 32 -2.820 -4.315 -1.456 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.326 -6.047 -1.459 1.00 0.00 N ATOM 0 H ARG B 32 -9.073 -0.071 -0.490 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.204 0.122 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.301 -1.109 0.971 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.479 -2.403 -0.198 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.882 -1.014 0.554 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.370 -2.628 1.032 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.346 -1.951 -1.899 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -3.811 -2.212 -1.096 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.010 -4.257 -1.077 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.619 -3.318 -1.378 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.060 -4.978 -1.609 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.286 -6.384 -1.383 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.564 -6.707 -1.612 1.00 0.00 H new ATOM 595 N ALA B 33 -8.570 -1.707 -2.520 1.00 0.00 N ATOM 596 CA ALA B 33 -8.921 -2.400 -3.741 1.00 0.00 C ATOM 597 C ALA B 33 -8.705 -1.477 -4.925 1.00 0.00 C ATOM 598 O ALA B 33 -8.655 -1.910 -6.076 1.00 0.00 O ATOM 599 CB ALA B 33 -10.336 -2.919 -3.671 1.00 0.00 C ATOM 0 H ALA B 33 -9.315 -1.651 -1.825 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.275 -3.269 -3.869 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -10.580 -3.437 -4.599 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.429 -3.611 -2.834 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -11.023 -2.085 -3.530 1.00 0.00 H new ATOM 605 N LYS B 34 -8.512 -0.199 -4.608 1.00 0.00 N ATOM 606 CA LYS B 34 -8.223 0.813 -5.609 1.00 0.00 C ATOM 607 C LYS B 34 -6.948 0.403 -6.318 1.00 0.00 C ATOM 608 O LYS B 34 -6.804 0.526 -7.535 1.00 0.00 O ATOM 609 CB LYS B 34 -8.029 2.172 -4.925 1.00 0.00 C ATOM 610 CG LYS B 34 -8.994 2.411 -3.785 1.00 0.00 C ATOM 611 CD LYS B 34 -10.428 2.453 -4.276 1.00 0.00 C ATOM 612 CE LYS B 34 -10.770 3.807 -4.882 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.147 4.246 -4.524 1.00 0.00 N ATOM 0 H LYS B 34 -8.552 0.158 -3.654 1.00 0.00 H new ATOM 0 HA LYS B 34 -9.044 0.900 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.008 2.239 -4.548 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.148 2.964 -5.665 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -8.885 1.621 -3.042 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.749 3.351 -3.290 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.582 1.671 -5.019 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -11.104 2.243 -3.447 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -10.051 4.550 -4.537 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.677 3.753 -5.967 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.474 4.957 -5.209 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -12.788 3.427 -4.543 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -12.142 4.660 -3.570 1.00 0.00 H new ATOM 627 N TRP B 35 -6.037 -0.105 -5.504 1.00 0.00 N ATOM 628 CA TRP B 35 -4.742 -0.585 -5.950 1.00 0.00 C ATOM 629 C TRP B 35 -4.871 -1.989 -6.526 1.00 0.00 C ATOM 630 O TRP B 35 -4.147 -2.368 -7.446 1.00 0.00 O ATOM 631 CB TRP B 35 -3.781 -0.601 -4.762 1.00 0.00 C ATOM 632 CG TRP B 35 -4.053 0.474 -3.765 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.002 0.344 -2.415 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.441 1.830 -4.023 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.332 1.522 -1.815 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.603 2.451 -2.777 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.666 2.580 -5.181 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.979 3.776 -2.647 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -5.043 3.903 -5.053 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.197 4.491 -3.793 1.00 0.00 C ATOM 0 H TRP B 35 -6.180 -0.196 -4.498 1.00 0.00 H new ATOM 0 HA TRP B 35 -4.359 0.077 -6.727 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -3.844 -1.570 -4.267 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -2.760 -0.496 -5.129 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.738 -0.563 -1.891 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.370 1.683 -0.809 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -4.547 2.134 -6.157 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.096 4.230 -1.674 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -5.222 4.493 -5.940 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -5.493 5.527 -3.724 1.00 0.00 H new ATOM 651 N ASP B 36 -5.802 -2.753 -5.962 1.00 0.00 N ATOM 652 CA ASP B 36 -6.049 -4.125 -6.390 1.00 0.00 C ATOM 653 C ASP B 36 -6.291 -4.199 -7.895 1.00 0.00 C ATOM 654 O ASP B 36 -7.351 -3.720 -8.349 1.00 0.00 O ATOM 655 CB ASP B 36 -7.249 -4.696 -5.638 1.00 0.00 C ATOM 656 CG ASP B 36 -6.863 -5.835 -4.713 1.00 0.00 C ATOM 657 OD1 ASP B 36 -6.497 -5.557 -3.551 1.00 0.00 O ATOM 658 OD2 ASP B 36 -6.927 -7.003 -5.150 1.00 0.00 O ATOM 659 OXT ASP B 36 -5.417 -4.738 -8.607 1.00 0.00 O ATOM 0 H ASP B 36 -6.403 -2.440 -5.200 1.00 0.00 H new ATOM 0 HA ASP B 36 -5.163 -4.717 -6.161 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -7.721 -3.904 -5.057 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -7.990 -5.049 -6.356 1.00 0.00 H new TER 664 ASP B 36