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 -112:sc= -10! (180deg=-14.8!) USER MOD Single : A 1 MET N :NH3+ -178:sc= 0.508 (180deg=0.394) USER MOD Single : A 3 LYS NZ :NH3+ 155:sc= -0.0384 (180deg=-0.981) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 1.2 (180deg=1.18) USER MOD Single : A 10 ASN : amide:sc= -0.0203 X(o=-0.02,f=-0.16) USER MOD Single : B 12 LYS NZ :NH3+ -168:sc= -0.0678 (180deg=-0.283) USER MOD Single : B 16 THR OG1 : rot 91:sc= -6.32! USER MOD Single : B 18 HIS : no HE2:sc= -5.07! C(o=-5.1!,f=-7.9!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.015 -5.533 9.500 1.00 0.00 N ATOM 2 CA MET A 1 13.121 -4.345 9.516 1.00 0.00 C ATOM 3 C MET A 1 12.107 -4.425 10.658 1.00 0.00 C ATOM 4 O MET A 1 12.398 -4.984 11.716 1.00 0.00 O ATOM 5 CB MET A 1 12.411 -4.238 8.168 1.00 0.00 C ATOM 6 CG MET A 1 12.531 -5.476 7.297 1.00 0.00 C ATOM 7 SD MET A 1 11.653 -6.900 7.975 1.00 0.00 S ATOM 8 CE MET A 1 10.131 -6.137 8.534 1.00 0.00 C ATOM 0 H1 MET A 1 14.713 -5.432 8.735 1.00 0.00 H new ATOM 0 H2 MET A 1 14.509 -5.608 10.412 1.00 0.00 H new ATOM 0 H3 MET A 1 13.449 -6.391 9.342 1.00 0.00 H new ATOM 0 HA MET A 1 13.723 -3.452 9.684 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.355 -4.032 8.342 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.816 -3.385 7.624 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.141 -5.254 6.304 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.584 -5.729 7.177 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.090 -6.162 9.623 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.096 -5.102 8.193 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.280 -6.682 8.127 1.00 0.00 H new ATOM 20 N TRP A 2 10.925 -3.847 10.448 1.00 0.00 N ATOM 21 CA TRP A 2 9.883 -3.839 11.474 1.00 0.00 C ATOM 22 C TRP A 2 8.602 -4.526 10.995 1.00 0.00 C ATOM 23 O TRP A 2 8.280 -5.631 11.434 1.00 0.00 O ATOM 24 CB TRP A 2 9.566 -2.397 11.888 1.00 0.00 C ATOM 25 CG TRP A 2 10.484 -1.402 11.274 1.00 0.00 C ATOM 26 CD1 TRP A 2 11.540 -0.748 11.840 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.402 -0.960 9.937 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.122 0.082 10.907 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.430 -0.038 9.725 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.542 -1.273 8.901 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.616 0.578 8.493 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.719 -0.671 7.687 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.752 0.247 7.486 1.00 0.00 C ATOM 0 H TRP A 2 10.665 -3.379 9.579 1.00 0.00 H new ATOM 0 HA TRP A 2 10.263 -4.397 12.329 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.540 -2.160 11.605 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.624 -2.315 12.973 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.869 -0.863 12.862 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.930 0.684 11.066 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.742 -1.983 9.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.412 1.291 8.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.051 -0.908 6.872 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.871 0.705 6.515 1.00 0.00 H new ATOM 44 N LYS A 3 7.859 -3.847 10.120 1.00 0.00 N ATOM 45 CA LYS A 3 6.594 -4.377 9.614 1.00 0.00 C ATOM 46 C LYS A 3 6.581 -4.525 8.095 1.00 0.00 C ATOM 47 O LYS A 3 5.839 -5.344 7.554 1.00 0.00 O ATOM 48 CB LYS A 3 5.431 -3.486 10.063 1.00 0.00 C ATOM 49 CG LYS A 3 5.544 -2.038 9.616 1.00 0.00 C ATOM 50 CD LYS A 3 6.638 -1.316 10.355 1.00 0.00 C ATOM 51 CE LYS A 3 6.764 0.126 9.901 1.00 0.00 C ATOM 52 NZ LYS A 3 7.159 1.029 11.016 1.00 0.00 N ATOM 0 H LYS A 3 8.111 -2.931 9.748 1.00 0.00 H new ATOM 0 HA LYS A 3 6.479 -5.376 10.034 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.500 -3.902 9.677 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.366 -3.514 11.151 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.742 -2.001 8.545 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.594 -1.530 9.782 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.434 -1.344 11.425 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.585 -1.831 10.197 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.503 0.191 9.102 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.814 0.459 9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.635 1.869 10.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.311 1.322 11.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.807 0.527 11.656 1.00 0.00 H new ATOM 66 N VAL A 4 7.392 -3.722 7.424 1.00 0.00 N ATOM 67 CA VAL A 4 7.492 -3.728 5.965 1.00 0.00 C ATOM 68 C VAL A 4 7.417 -5.125 5.380 1.00 0.00 C ATOM 69 O VAL A 4 6.761 -5.332 4.362 1.00 0.00 O ATOM 70 CB VAL A 4 8.805 -3.090 5.522 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.926 -3.585 6.392 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.117 -3.398 4.076 1.00 0.00 C ATOM 0 H VAL A 4 8.005 -3.042 7.875 1.00 0.00 H new ATOM 0 HA VAL A 4 6.640 -3.156 5.596 1.00 0.00 H new ATOM 0 HB VAL A 4 8.701 -2.010 5.622 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.863 -3.128 6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.726 -3.318 7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.003 -4.669 6.305 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.060 -2.926 3.799 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.198 -4.477 3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.318 -3.014 3.442 1.00 0.00 H new ATOM 82 N GLY A 5 8.099 -6.070 6.020 1.00 0.00 N ATOM 83 CA GLY A 5 8.100 -7.436 5.540 1.00 0.00 C ATOM 84 C GLY A 5 6.809 -7.774 4.862 1.00 0.00 C ATOM 85 O GLY A 5 6.793 -8.317 3.757 1.00 0.00 O ATOM 0 H GLY A 5 8.651 -5.912 6.863 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.927 -7.579 4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.264 -8.117 6.375 1.00 0.00 H new ATOM 89 N PHE A 6 5.721 -7.408 5.513 1.00 0.00 N ATOM 90 CA PHE A 6 4.418 -7.623 4.968 1.00 0.00 C ATOM 91 C PHE A 6 3.686 -6.304 4.829 1.00 0.00 C ATOM 92 O PHE A 6 2.572 -6.264 4.325 1.00 0.00 O ATOM 93 CB PHE A 6 3.623 -8.559 5.841 1.00 0.00 C ATOM 94 CG PHE A 6 4.462 -9.468 6.693 1.00 0.00 C ATOM 95 CD1 PHE A 6 4.921 -10.678 6.195 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.794 -9.113 7.990 1.00 0.00 C ATOM 97 CE1 PHE A 6 5.694 -11.515 6.975 1.00 0.00 C ATOM 98 CE2 PHE A 6 5.568 -9.946 8.775 1.00 0.00 C ATOM 99 CZ PHE A 6 6.018 -11.149 8.267 1.00 0.00 C ATOM 0 H PHE A 6 5.728 -6.957 6.428 1.00 0.00 H new ATOM 0 HA PHE A 6 4.530 -8.076 3.983 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.973 -7.970 6.488 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.976 -9.167 5.208 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.671 -10.969 5.185 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.444 -8.174 8.392 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.045 -12.455 6.575 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.821 -9.657 9.784 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.622 -11.802 8.879 1.00 0.00 H new ATOM 109 N PHE A 7 4.298 -5.223 5.297 1.00 0.00 N ATOM 110 CA PHE A 7 3.654 -3.923 5.226 1.00 0.00 C ATOM 111 C PHE A 7 3.852 -3.256 3.878 1.00 0.00 C ATOM 112 O PHE A 7 2.952 -2.594 3.363 1.00 0.00 O ATOM 113 CB PHE A 7 4.150 -3.034 6.355 1.00 0.00 C ATOM 114 CG PHE A 7 3.267 -3.118 7.556 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.929 -4.351 8.088 1.00 0.00 C ATOM 116 CD2 PHE A 7 2.767 -1.976 8.145 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.105 -4.440 9.190 1.00 0.00 C ATOM 118 CE2 PHE A 7 1.941 -2.057 9.245 1.00 0.00 C ATOM 119 CZ PHE A 7 1.609 -3.289 9.769 1.00 0.00 C ATOM 0 H PHE A 7 5.225 -5.222 5.723 1.00 0.00 H new ATOM 0 HA PHE A 7 2.581 -4.077 5.342 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.164 -3.326 6.628 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.197 -2.001 6.010 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.315 -5.252 7.635 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.025 -1.009 7.740 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.849 -5.406 9.599 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.554 -1.156 9.697 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.962 -3.353 10.631 1.00 0.00 H new ATOM 129 N LYS A 8 5.021 -3.446 3.306 1.00 0.00 N ATOM 130 CA LYS A 8 5.334 -2.879 2.008 1.00 0.00 C ATOM 131 C LYS A 8 4.329 -3.373 0.976 1.00 0.00 C ATOM 132 O LYS A 8 4.142 -2.771 -0.081 1.00 0.00 O ATOM 133 CB LYS A 8 6.725 -3.324 1.592 1.00 0.00 C ATOM 134 CG LYS A 8 6.772 -4.807 1.290 1.00 0.00 C ATOM 135 CD LYS A 8 8.062 -5.445 1.756 1.00 0.00 C ATOM 136 CE LYS A 8 8.347 -6.715 0.975 1.00 0.00 C ATOM 137 NZ LYS A 8 8.806 -7.826 1.854 1.00 0.00 N ATOM 0 H LYS A 8 5.776 -3.992 3.721 1.00 0.00 H new ATOM 0 HA LYS A 8 5.291 -1.792 2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.038 -2.763 0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.434 -3.092 2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.929 -5.301 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.659 -4.961 0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.886 -4.743 1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.997 -5.674 2.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.446 -7.023 0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.108 -6.513 0.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.842 -8.710 1.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.754 -7.608 2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.143 -7.937 2.648 1.00 0.00 H new ATOM 151 N ARG A 9 3.707 -4.502 1.296 1.00 0.00 N ATOM 152 CA ARG A 9 2.738 -5.128 0.415 1.00 0.00 C ATOM 153 C ARG A 9 1.328 -5.052 0.997 1.00 0.00 C ATOM 154 O ARG A 9 0.424 -4.473 0.392 1.00 0.00 O ATOM 155 CB ARG A 9 3.128 -6.587 0.184 1.00 0.00 C ATOM 156 CG ARG A 9 3.545 -7.316 1.454 1.00 0.00 C ATOM 157 CD ARG A 9 4.987 -7.787 1.382 1.00 0.00 C ATOM 158 NE ARG A 9 5.147 -8.915 0.468 1.00 0.00 N ATOM 159 CZ ARG A 9 5.307 -10.173 0.869 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.351 -10.461 2.163 1.00 0.00 N ATOM 161 NH2 ARG A 9 5.425 -11.146 -0.025 1.00 0.00 N ATOM 0 H ARG A 9 3.862 -5.004 2.170 1.00 0.00 H new ATOM 0 HA ARG A 9 2.738 -4.591 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.286 -7.112 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.948 -6.626 -0.533 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.420 -6.654 2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.890 -8.172 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.622 -6.963 1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.325 -8.076 2.377 1.00 0.00 H new ATOM 0 HE ARG A 9 5.135 -8.727 -0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.262 -9.716 2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.474 -11.427 2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.393 -10.930 -1.021 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.548 -12.110 0.284 1.00 0.00 H new ATOM 175 N ASN A 10 1.150 -5.653 2.170 1.00 0.00 N ATOM 176 CA ASN A 10 -0.143 -5.678 2.842 1.00 0.00 C ATOM 177 C ASN A 10 -0.553 -4.293 3.343 1.00 0.00 C ATOM 178 O ASN A 10 -1.170 -3.516 2.613 1.00 0.00 O ATOM 179 CB ASN A 10 -0.115 -6.668 3.990 1.00 0.00 C ATOM 180 CG ASN A 10 -1.228 -7.693 3.904 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.366 -7.366 3.568 1.00 0.00 O ATOM 182 ND2 ASN A 10 -0.904 -8.945 4.207 1.00 0.00 N ATOM 0 H ASN A 10 1.893 -6.133 2.678 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.889 -5.994 2.112 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.847 -7.181 3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.196 -6.127 4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.611 -9.679 4.166 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.052 -9.172 4.481 1.00 0.00 H new ATOM 189 N ARG A 11 -0.208 -3.991 4.593 1.00 0.00 N ATOM 190 CA ARG A 11 -0.542 -2.706 5.196 1.00 0.00 C ATOM 191 C ARG A 11 0.123 -1.552 4.456 1.00 0.00 C ATOM 192 O ARG A 11 -0.521 -0.985 3.550 1.00 0.00 O ATOM 193 CB ARG A 11 -0.127 -2.694 6.656 1.00 0.00 C ATOM 194 CG ARG A 11 -1.304 -2.755 7.620 1.00 0.00 C ATOM 195 CD ARG A 11 -1.685 -1.369 8.120 1.00 0.00 C ATOM 196 NE ARG A 11 -0.512 -0.600 8.523 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.425 0.079 9.663 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.463 0.141 10.486 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.705 0.697 9.976 1.00 0.00 N ATOM 200 OXT ARG A 11 1.280 -1.222 4.791 1.00 0.00 O ATOM 0 H ARG A 11 0.305 -4.622 5.209 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.621 -2.573 5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.532 -3.541 6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.449 -1.790 6.855 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.160 -3.212 7.123 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.050 -3.392 8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.220 -0.833 7.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.367 -1.462 8.965 1.00 0.00 H new ATOM 0 HE ARG A 11 0.289 -0.582 7.892 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.333 -0.334 10.246 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.391 0.663 11.359 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.504 0.651 9.343 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.776 1.219 10.849 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 10.023 0.954 1.046 1.00 0.00 N ATOM 216 CA LYS B 12 8.966 0.560 2.014 1.00 0.00 C ATOM 217 C LYS B 12 8.353 1.784 2.684 1.00 0.00 C ATOM 218 O LYS B 12 7.205 1.750 3.126 1.00 0.00 O ATOM 219 CB LYS B 12 9.590 -0.369 3.064 1.00 0.00 C ATOM 220 CG LYS B 12 10.122 0.350 4.295 1.00 0.00 C ATOM 221 CD LYS B 12 11.345 1.197 3.971 1.00 0.00 C ATOM 222 CE LYS B 12 12.476 0.351 3.411 1.00 0.00 C ATOM 223 NZ LYS B 12 12.832 -0.773 4.321 1.00 0.00 N ATOM 0 HA LYS B 12 8.166 0.042 1.485 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.843 -1.098 3.377 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.405 -0.926 2.602 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.340 0.985 4.711 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.379 -0.382 5.061 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.074 1.968 3.249 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.684 1.709 4.872 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.185 -0.047 2.439 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.353 0.978 3.249 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.728 -1.200 4.011 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.937 -0.414 5.291 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.080 -1.491 4.297 1.00 0.00 H new ATOM 239 N LEU B 13 9.124 2.866 2.758 1.00 0.00 N ATOM 240 CA LEU B 13 8.647 4.095 3.380 1.00 0.00 C ATOM 241 C LEU B 13 7.722 4.856 2.438 1.00 0.00 C ATOM 242 O LEU B 13 7.656 6.086 2.460 1.00 0.00 O ATOM 243 CB LEU B 13 9.820 4.975 3.809 1.00 0.00 C ATOM 244 CG LEU B 13 9.767 5.447 5.263 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.817 4.729 6.097 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.952 6.955 5.343 1.00 0.00 C ATOM 0 H LEU B 13 10.077 2.916 2.397 1.00 0.00 H new ATOM 0 HA LEU B 13 8.079 3.825 4.270 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.747 4.422 3.654 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.858 5.849 3.159 1.00 0.00 H new ATOM 0 HG LEU B 13 8.785 5.203 5.669 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.764 5.078 7.128 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.633 3.655 6.068 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.808 4.939 5.694 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.911 7.272 6.385 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.919 7.226 4.919 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.159 7.449 4.782 1.00 0.00 H new ATOM 258 N LEU B 14 6.996 4.099 1.627 1.00 0.00 N ATOM 259 CA LEU B 14 6.044 4.652 0.678 1.00 0.00 C ATOM 260 C LEU B 14 4.712 3.933 0.845 1.00 0.00 C ATOM 261 O LEU B 14 3.645 4.508 0.636 1.00 0.00 O ATOM 262 CB LEU B 14 6.573 4.503 -0.757 1.00 0.00 C ATOM 263 CG LEU B 14 5.557 4.009 -1.792 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.701 5.161 -2.292 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.270 3.329 -2.953 1.00 0.00 C ATOM 0 H LEU B 14 7.052 3.081 1.610 1.00 0.00 H new ATOM 0 HA LEU B 14 5.904 5.716 0.870 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.958 5.469 -1.085 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.416 3.812 -0.744 1.00 0.00 H new ATOM 0 HG LEU B 14 4.903 3.280 -1.313 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.986 4.791 -3.026 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.164 5.606 -1.454 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.339 5.914 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.535 2.984 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.946 4.038 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.840 2.478 -2.581 1.00 0.00 H new ATOM 277 N ILE B 15 4.795 2.666 1.233 1.00 0.00 N ATOM 278 CA ILE B 15 3.614 1.846 1.450 1.00 0.00 C ATOM 279 C ILE B 15 3.578 1.297 2.879 1.00 0.00 C ATOM 280 O ILE B 15 2.632 1.539 3.623 1.00 0.00 O ATOM 281 CB ILE B 15 3.556 0.678 0.439 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.682 -0.462 0.966 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.958 0.173 0.126 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.290 -0.022 1.351 1.00 0.00 C ATOM 0 H ILE B 15 5.677 2.183 1.404 1.00 0.00 H new ATOM 0 HA ILE B 15 2.743 2.484 1.299 1.00 0.00 H new ATOM 0 HB ILE B 15 3.107 1.051 -0.481 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.612 -1.238 0.204 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.166 -0.910 1.834 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.898 -0.649 -0.587 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.549 0.982 -0.302 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.432 -0.176 1.043 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.725 -0.880 1.716 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.351 0.733 2.135 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.788 0.399 0.480 1.00 0.00 H new ATOM 296 N THR B 16 4.611 0.541 3.233 1.00 0.00 N ATOM 297 CA THR B 16 4.723 -0.079 4.554 1.00 0.00 C ATOM 298 C THR B 16 4.237 0.834 5.673 1.00 0.00 C ATOM 299 O THR B 16 3.274 0.533 6.377 1.00 0.00 O ATOM 300 CB THR B 16 6.191 -0.437 4.823 1.00 0.00 C ATOM 301 OG1 THR B 16 6.550 -1.638 4.179 1.00 0.00 O ATOM 302 CG2 THR B 16 6.526 -0.587 6.293 1.00 0.00 C ATOM 0 H THR B 16 5.396 0.339 2.614 1.00 0.00 H new ATOM 0 HA THR B 16 4.092 -0.968 4.546 1.00 0.00 H new ATOM 0 HB THR B 16 6.756 0.407 4.426 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.900 -1.438 3.286 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.581 -0.840 6.402 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.323 0.351 6.810 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.916 -1.380 6.726 1.00 0.00 H new ATOM 310 N ILE B 17 4.963 1.918 5.852 1.00 0.00 N ATOM 311 CA ILE B 17 4.702 2.880 6.909 1.00 0.00 C ATOM 312 C ILE B 17 3.980 4.124 6.403 1.00 0.00 C ATOM 313 O ILE B 17 3.111 4.677 7.077 1.00 0.00 O ATOM 314 CB ILE B 17 6.052 3.310 7.495 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.894 4.476 8.472 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.983 3.679 6.348 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.377 4.051 9.825 1.00 0.00 C ATOM 0 H ILE B 17 5.760 2.161 5.263 1.00 0.00 H new ATOM 0 HA ILE B 17 4.060 2.405 7.650 1.00 0.00 H new ATOM 0 HB ILE B 17 6.478 2.482 8.063 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.857 4.970 8.597 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.212 5.211 8.044 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.949 3.988 6.748 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.119 2.815 5.697 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.549 4.499 5.776 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.288 4.924 10.471 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.399 3.583 9.710 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.070 3.339 10.272 1.00 0.00 H new ATOM 329 N HIS B 18 4.388 4.576 5.231 1.00 0.00 N ATOM 330 CA HIS B 18 3.846 5.777 4.620 1.00 0.00 C ATOM 331 C HIS B 18 2.344 5.663 4.335 1.00 0.00 C ATOM 332 O HIS B 18 1.681 6.662 4.057 1.00 0.00 O ATOM 333 CB HIS B 18 4.626 6.052 3.332 1.00 0.00 C ATOM 334 CG HIS B 18 3.956 6.996 2.391 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.797 6.671 1.740 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.284 8.245 1.984 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.428 7.676 0.965 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.315 8.646 1.097 1.00 0.00 N ATOM 0 H HIS B 18 5.109 4.118 4.673 1.00 0.00 H new ATOM 0 HA HIS B 18 3.958 6.607 5.318 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.605 6.454 3.594 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.797 5.107 2.817 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.295 5.789 1.838 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.144 8.817 2.297 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.553 7.700 0.333 1.00 0.00 H new ATOM 347 N ASP B 19 1.806 4.455 4.391 1.00 0.00 N ATOM 348 CA ASP B 19 0.388 4.252 4.120 1.00 0.00 C ATOM 349 C ASP B 19 -0.491 4.892 5.189 1.00 0.00 C ATOM 350 O ASP B 19 -1.431 5.618 4.869 1.00 0.00 O ATOM 351 CB ASP B 19 0.085 2.770 3.986 1.00 0.00 C ATOM 352 CG ASP B 19 -1.398 2.482 3.850 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.104 3.289 3.210 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.853 1.447 4.382 1.00 0.00 O ATOM 0 H ASP B 19 2.323 3.606 4.619 1.00 0.00 H new ATOM 0 HA ASP B 19 0.156 4.745 3.176 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.608 2.374 3.116 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.474 2.244 4.858 1.00 0.00 H new ATOM 359 N ARG B 20 -0.176 4.646 6.457 1.00 0.00 N ATOM 360 CA ARG B 20 -0.949 5.235 7.549 1.00 0.00 C ATOM 361 C ARG B 20 -0.802 6.750 7.519 1.00 0.00 C ATOM 362 O ARG B 20 -1.422 7.471 8.301 1.00 0.00 O ATOM 363 CB ARG B 20 -0.495 4.697 8.912 1.00 0.00 C ATOM 364 CG ARG B 20 0.424 3.489 8.832 1.00 0.00 C ATOM 365 CD ARG B 20 1.639 3.655 9.733 1.00 0.00 C ATOM 366 NE ARG B 20 1.290 3.564 11.147 1.00 0.00 N ATOM 367 CZ ARG B 20 1.136 4.622 11.939 1.00 0.00 C ATOM 368 NH1 ARG B 20 1.298 5.848 11.456 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.821 4.455 13.216 1.00 0.00 N ATOM 0 H ARG B 20 0.598 4.051 6.753 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.995 4.961 7.411 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.017 5.494 9.452 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -1.376 4.431 9.496 1.00 0.00 H new ATOM 0 HG2 ARG B 20 -0.125 2.593 9.120 1.00 0.00 H new ATOM 0 HG3 ARG B 20 0.750 3.346 7.802 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.376 2.889 9.492 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.106 4.620 9.537 1.00 0.00 H new ATOM 0 HE ARG B 20 1.157 2.637 11.551 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.541 5.981 10.474 1.00 0.00 H new ATOM 0 HH12 ARG B 20 1.179 6.656 12.066 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.697 3.515 13.592 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.703 5.267 13.823 1.00 0.00 H new ATOM 383 N LYS B 21 0.036 7.212 6.604 1.00 0.00 N ATOM 384 CA LYS B 21 0.311 8.625 6.427 1.00 0.00 C ATOM 385 C LYS B 21 -0.596 9.235 5.362 1.00 0.00 C ATOM 386 O LYS B 21 -1.140 10.325 5.542 1.00 0.00 O ATOM 387 CB LYS B 21 1.769 8.787 6.013 1.00 0.00 C ATOM 388 CG LYS B 21 2.137 10.203 5.608 1.00 0.00 C ATOM 389 CD LYS B 21 3.320 10.224 4.653 1.00 0.00 C ATOM 390 CE LYS B 21 4.635 10.021 5.390 1.00 0.00 C ATOM 391 NZ LYS B 21 5.791 10.564 4.624 1.00 0.00 N ATOM 0 H LYS B 21 0.548 6.610 5.959 1.00 0.00 H new ATOM 0 HA LYS B 21 0.120 9.144 7.366 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.408 8.478 6.840 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.977 8.115 5.180 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.279 10.681 5.135 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.377 10.786 6.498 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.198 9.442 3.903 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.343 11.175 4.121 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.584 10.508 6.364 1.00 0.00 H new ATOM 0 HE3 LYS B 21 4.788 8.957 5.573 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 6.668 10.406 5.160 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.856 10.082 3.705 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.658 11.584 4.471 1.00 0.00 H new ATOM 405 N GLU B 22 -0.734 8.529 4.245 1.00 0.00 N ATOM 406 CA GLU B 22 -1.552 8.997 3.134 1.00 0.00 C ATOM 407 C GLU B 22 -3.045 8.916 3.457 1.00 0.00 C ATOM 408 O GLU B 22 -3.557 9.692 4.264 1.00 0.00 O ATOM 409 CB GLU B 22 -1.230 8.184 1.875 1.00 0.00 C ATOM 410 CG GLU B 22 -1.142 6.686 2.128 1.00 0.00 C ATOM 411 CD GLU B 22 -1.564 5.864 0.924 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.290 6.403 0.061 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.167 4.683 0.844 1.00 0.00 O ATOM 0 H GLU B 22 -0.287 7.626 4.086 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.315 10.046 2.957 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -1.996 8.373 1.123 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.284 8.531 1.460 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.119 6.427 2.399 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.773 6.427 2.979 1.00 0.00 H new ATOM 420 N PHE B 23 -3.740 7.983 2.810 1.00 0.00 N ATOM 421 CA PHE B 23 -5.173 7.806 3.011 1.00 0.00 C ATOM 422 C PHE B 23 -5.487 6.403 3.522 1.00 0.00 C ATOM 423 O PHE B 23 -6.394 5.738 3.021 1.00 0.00 O ATOM 424 CB PHE B 23 -5.913 8.056 1.695 1.00 0.00 C ATOM 425 CG PHE B 23 -6.216 9.504 1.429 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.952 10.255 2.334 1.00 0.00 C ATOM 427 CD2 PHE B 23 -5.762 10.115 0.272 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.230 11.586 2.087 1.00 0.00 C ATOM 429 CE2 PHE B 23 -6.037 11.446 0.019 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.770 12.183 0.928 1.00 0.00 C ATOM 0 H PHE B 23 -3.329 7.335 2.138 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.505 8.524 3.761 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.314 7.664 0.873 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -6.848 7.496 1.704 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.312 9.794 3.242 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -5.186 9.545 -0.442 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.806 12.159 2.799 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -5.679 11.909 -0.889 1.00 0.00 H new ATOM 0 HZ PHE B 23 -6.984 13.224 0.734 1.00 0.00 H new ATOM 440 N ALA B 24 -4.730 5.956 4.520 1.00 0.00 N ATOM 441 CA ALA B 24 -4.930 4.630 5.092 1.00 0.00 C ATOM 442 C ALA B 24 -6.232 4.552 5.880 1.00 0.00 C ATOM 443 O ALA B 24 -6.576 3.501 6.422 1.00 0.00 O ATOM 444 CB ALA B 24 -3.754 4.244 5.974 1.00 0.00 C ATOM 0 H ALA B 24 -3.975 6.492 4.948 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.996 3.922 4.266 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.923 3.251 6.391 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.840 4.237 5.380 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.655 4.966 6.784 1.00 0.00 H new ATOM 450 N LYS B 25 -6.956 5.666 5.938 1.00 0.00 N ATOM 451 CA LYS B 25 -8.225 5.713 6.659 1.00 0.00 C ATOM 452 C LYS B 25 -9.183 4.657 6.119 1.00 0.00 C ATOM 453 O LYS B 25 -9.935 4.040 6.873 1.00 0.00 O ATOM 454 CB LYS B 25 -8.871 7.102 6.560 1.00 0.00 C ATOM 455 CG LYS B 25 -8.136 8.074 5.647 1.00 0.00 C ATOM 456 CD LYS B 25 -6.957 8.731 6.351 1.00 0.00 C ATOM 457 CE LYS B 25 -7.404 9.545 7.557 1.00 0.00 C ATOM 458 NZ LYS B 25 -6.459 9.412 8.700 1.00 0.00 N ATOM 0 H LYS B 25 -6.687 6.545 5.496 1.00 0.00 H new ATOM 0 HA LYS B 25 -8.018 5.506 7.709 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.894 6.989 6.201 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.929 7.534 7.559 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.782 7.544 4.763 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.828 8.843 5.303 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.251 7.965 6.671 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.429 9.378 5.650 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.487 10.595 7.275 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.397 9.219 7.867 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -6.800 9.982 9.501 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -6.399 8.414 8.986 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -5.517 9.747 8.413 1.00 0.00 H new ATOM 472 N PHE B 26 -9.142 4.450 4.807 1.00 0.00 N ATOM 473 CA PHE B 26 -9.996 3.465 4.154 1.00 0.00 C ATOM 474 C PHE B 26 -9.157 2.421 3.438 1.00 0.00 C ATOM 475 O PHE B 26 -9.687 1.457 2.889 1.00 0.00 O ATOM 476 CB PHE B 26 -10.956 4.139 3.172 1.00 0.00 C ATOM 477 CG PHE B 26 -10.781 5.625 3.097 1.00 0.00 C ATOM 478 CD1 PHE B 26 -9.666 6.169 2.488 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.723 6.475 3.649 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.489 7.533 2.429 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.556 7.843 3.591 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.436 8.375 2.980 1.00 0.00 C ATOM 0 H PHE B 26 -8.523 4.954 4.172 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.587 2.969 4.924 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -10.809 3.712 2.180 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.982 3.915 3.466 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -8.924 5.516 2.053 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.598 6.063 4.130 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -8.611 7.944 1.953 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.299 8.497 4.022 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.301 9.446 2.933 1.00 0.00 H new ATOM 492 N GLU B 27 -7.841 2.606 3.461 1.00 0.00 N ATOM 493 CA GLU B 27 -6.933 1.662 2.828 1.00 0.00 C ATOM 494 C GLU B 27 -6.832 0.397 3.671 1.00 0.00 C ATOM 495 O GLU B 27 -5.985 -0.462 3.444 1.00 0.00 O ATOM 496 CB GLU B 27 -5.561 2.289 2.627 1.00 0.00 C ATOM 497 CG GLU B 27 -5.461 3.132 1.370 1.00 0.00 C ATOM 498 CD GLU B 27 -4.070 3.113 0.767 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.316 2.154 1.042 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.731 4.059 0.027 1.00 0.00 O ATOM 0 H GLU B 27 -7.383 3.399 3.910 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.327 1.398 1.847 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.323 2.909 3.491 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.811 1.499 2.586 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.178 2.767 0.634 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.738 4.160 1.603 1.00 0.00 H new ATOM 507 N GLU B 28 -7.733 0.297 4.635 1.00 0.00 N ATOM 508 CA GLU B 28 -7.818 -0.851 5.513 1.00 0.00 C ATOM 509 C GLU B 28 -9.202 -1.461 5.350 1.00 0.00 C ATOM 510 O GLU B 28 -9.503 -2.530 5.882 1.00 0.00 O ATOM 511 CB GLU B 28 -7.584 -0.433 6.966 1.00 0.00 C ATOM 512 CG GLU B 28 -6.321 0.390 7.167 1.00 0.00 C ATOM 513 CD GLU B 28 -5.180 -0.425 7.742 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.008 -1.587 7.320 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.459 0.099 8.616 1.00 0.00 O ATOM 0 H GLU B 28 -8.429 1.017 4.829 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.051 -1.581 5.254 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.442 0.143 7.312 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.528 -1.326 7.588 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -6.013 0.816 6.212 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -6.538 1.225 7.833 1.00 0.00 H new ATOM 522 N GLU B 29 -10.039 -0.742 4.600 1.00 0.00 N ATOM 523 CA GLU B 29 -11.408 -1.156 4.332 1.00 0.00 C ATOM 524 C GLU B 29 -11.657 -1.319 2.832 1.00 0.00 C ATOM 525 O GLU B 29 -11.778 -2.439 2.335 1.00 0.00 O ATOM 526 CB GLU B 29 -12.383 -0.128 4.916 1.00 0.00 C ATOM 527 CG GLU B 29 -12.182 0.120 6.403 1.00 0.00 C ATOM 528 CD GLU B 29 -11.962 -1.159 7.187 1.00 0.00 C ATOM 529 OE1 GLU B 29 -12.803 -2.077 7.076 1.00 0.00 O ATOM 530 OE2 GLU B 29 -10.948 -1.245 7.911 1.00 0.00 O ATOM 0 H GLU B 29 -9.782 0.143 4.163 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.570 -2.124 4.806 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.270 0.814 4.380 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.404 -0.470 4.747 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.326 0.779 6.544 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -13.054 0.640 6.801 1.00 0.00 H new ATOM 537 N ARG B 30 -11.751 -0.197 2.115 1.00 0.00 N ATOM 538 CA ARG B 30 -12.007 -0.232 0.676 1.00 0.00 C ATOM 539 C ARG B 30 -10.894 0.439 -0.134 1.00 0.00 C ATOM 540 O ARG B 30 -10.534 -0.036 -1.211 1.00 0.00 O ATOM 541 CB ARG B 30 -13.343 0.440 0.363 1.00 0.00 C ATOM 542 CG ARG B 30 -13.264 1.955 0.315 1.00 0.00 C ATOM 543 CD ARG B 30 -13.708 2.495 -1.035 1.00 0.00 C ATOM 544 NE ARG B 30 -15.155 2.416 -1.210 1.00 0.00 N ATOM 545 CZ ARG B 30 -15.742 1.738 -2.192 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.009 1.080 -3.081 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.066 1.715 -2.285 1.00 0.00 N ATOM 0 H ARG B 30 -11.654 0.740 2.505 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.039 -1.282 0.384 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.709 0.073 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -14.074 0.146 1.117 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -13.890 2.378 1.101 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.241 2.273 0.517 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.388 3.532 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.216 1.933 -1.829 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.749 2.908 -0.542 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -13.991 1.093 -3.013 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -15.463 0.561 -3.833 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.634 2.218 -1.603 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.515 1.195 -3.039 1.00 0.00 H new ATOM 561 N ALA B 31 -10.369 1.555 0.373 1.00 0.00 N ATOM 562 CA ALA B 31 -9.318 2.296 -0.323 1.00 0.00 C ATOM 563 C ALA B 31 -8.110 1.422 -0.628 1.00 0.00 C ATOM 564 O ALA B 31 -7.200 1.844 -1.337 1.00 0.00 O ATOM 565 CB ALA B 31 -8.883 3.503 0.483 1.00 0.00 C ATOM 0 H ALA B 31 -10.654 1.965 1.262 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.743 2.630 -1.270 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.101 4.038 -0.056 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.735 4.165 0.636 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.500 3.176 1.450 1.00 0.00 H new ATOM 571 N ARG B 32 -8.100 0.211 -0.096 1.00 0.00 N ATOM 572 CA ARG B 32 -6.991 -0.701 -0.329 1.00 0.00 C ATOM 573 C ARG B 32 -7.271 -1.620 -1.493 1.00 0.00 C ATOM 574 O ARG B 32 -6.434 -1.784 -2.375 1.00 0.00 O ATOM 575 CB ARG B 32 -6.723 -1.547 0.900 1.00 0.00 C ATOM 576 CG ARG B 32 -5.267 -1.935 1.052 1.00 0.00 C ATOM 577 CD ARG B 32 -4.799 -2.747 -0.139 1.00 0.00 C ATOM 578 NE ARG B 32 -5.093 -4.170 0.016 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.159 -5.113 0.108 1.00 0.00 C ATOM 580 NH1 ARG B 32 -2.874 -4.786 0.059 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.510 -6.384 0.249 1.00 0.00 N ATOM 0 H ARG B 32 -8.842 -0.162 0.496 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.118 -0.089 -0.555 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.041 -0.999 1.787 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.330 -2.451 0.850 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.655 -1.038 1.149 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.134 -2.513 1.967 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.280 -2.374 -1.043 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -3.725 -2.611 -0.270 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.071 -4.457 0.056 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.600 -3.809 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.160 -5.511 0.130 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.497 -6.639 0.287 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.793 -7.106 0.319 1.00 0.00 H new ATOM 595 N ALA B 33 -8.440 -2.239 -1.483 1.00 0.00 N ATOM 596 CA ALA B 33 -8.806 -3.157 -2.548 1.00 0.00 C ATOM 597 C ALA B 33 -8.575 -2.515 -3.908 1.00 0.00 C ATOM 598 O ALA B 33 -8.508 -3.197 -4.932 1.00 0.00 O ATOM 599 CB ALA B 33 -10.229 -3.627 -2.380 1.00 0.00 C ATOM 0 H ALA B 33 -9.146 -2.124 -0.756 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.166 -4.037 -2.489 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -10.483 -4.313 -3.188 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.333 -4.138 -1.423 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -10.901 -2.769 -2.408 1.00 0.00 H new ATOM 605 N LYS B 34 -8.394 -1.201 -3.892 1.00 0.00 N ATOM 606 CA LYS B 34 -8.098 -0.451 -5.099 1.00 0.00 C ATOM 607 C LYS B 34 -6.795 -0.982 -5.669 1.00 0.00 C ATOM 608 O LYS B 34 -6.678 -1.273 -6.859 1.00 0.00 O ATOM 609 CB LYS B 34 -7.966 1.034 -4.756 1.00 0.00 C ATOM 610 CG LYS B 34 -8.968 1.486 -3.718 1.00 0.00 C ATOM 611 CD LYS B 34 -9.012 3.001 -3.606 1.00 0.00 C ATOM 612 CE LYS B 34 -10.438 3.524 -3.664 1.00 0.00 C ATOM 613 NZ LYS B 34 -10.712 4.252 -4.933 1.00 0.00 N ATOM 0 H LYS B 34 -8.448 -0.631 -3.048 1.00 0.00 H new ATOM 0 HA LYS B 34 -8.896 -0.563 -5.832 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -6.958 1.230 -4.391 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.097 1.625 -5.663 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.958 1.111 -3.979 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.709 1.056 -2.750 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -8.548 3.311 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -8.428 3.443 -4.413 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -11.134 2.691 -3.566 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.615 4.189 -2.819 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -11.695 4.592 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -10.065 5.062 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -10.568 3.611 -5.739 1.00 0.00 H new ATOM 627 N TRP B 35 -5.833 -1.134 -4.771 1.00 0.00 N ATOM 628 CA TRP B 35 -4.523 -1.667 -5.098 1.00 0.00 C ATOM 629 C TRP B 35 -4.640 -3.158 -5.373 1.00 0.00 C ATOM 630 O TRP B 35 -3.936 -3.714 -6.216 1.00 0.00 O ATOM 631 CB TRP B 35 -3.566 -1.439 -3.927 1.00 0.00 C ATOM 632 CG TRP B 35 -3.877 -0.219 -3.129 1.00 0.00 C ATOM 633 CD1 TRP B 35 -3.864 -0.125 -1.774 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.259 1.073 -3.617 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.227 1.130 -1.386 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.469 1.885 -2.493 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.447 1.622 -4.888 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.858 3.207 -2.594 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -4.833 2.945 -4.990 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.036 3.727 -3.846 1.00 0.00 C ATOM 0 H TRP B 35 -5.943 -0.888 -3.787 1.00 0.00 H new ATOM 0 HA TRP B 35 -4.137 -1.160 -5.982 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -3.595 -2.309 -3.271 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -2.548 -1.362 -4.310 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.604 -0.929 -1.101 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.305 1.452 -0.421 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -4.294 1.024 -5.774 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.016 3.810 -1.712 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -4.980 3.382 -5.966 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -5.338 4.758 -3.955 1.00 0.00 H new ATOM 651 N ASP B 36 -5.549 -3.791 -4.637 1.00 0.00 N ATOM 652 CA ASP B 36 -5.803 -5.219 -4.758 1.00 0.00 C ATOM 653 C ASP B 36 -6.142 -5.598 -6.195 1.00 0.00 C ATOM 654 O ASP B 36 -5.357 -6.352 -6.809 1.00 0.00 O ATOM 655 CB ASP B 36 -6.944 -5.617 -3.824 1.00 0.00 C ATOM 656 CG ASP B 36 -6.551 -6.724 -2.864 1.00 0.00 C ATOM 657 OD1 ASP B 36 -5.336 -6.933 -2.663 1.00 0.00 O ATOM 658 OD2 ASP B 36 -7.458 -7.384 -2.316 1.00 0.00 O ATOM 659 OXT ASP B 36 -7.188 -5.137 -6.697 1.00 0.00 O ATOM 0 H ASP B 36 -6.130 -3.326 -3.940 1.00 0.00 H new ATOM 0 HA ASP B 36 -4.898 -5.756 -4.476 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -7.265 -4.744 -3.255 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -7.798 -5.942 -4.418 1.00 0.00 H new TER 664 ASP B 36