USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 356 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 Set 1.1: A 4 LYS NZ :NH3+ 141:sc= 0.979 (180deg=-0.916) USER MOD Set 1.2: A 8 GLN : amide:sc= -1.61 K(o=-0.63,f=-17!) USER MOD Single : A 1 ARG N :NH3+ -146:sc= -0.0362 (180deg=-0.871) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.065) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0284 K(o=-0.028,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -0.573 X(o=-0.57,f=-0.27) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -0.0559 K(o=-0.056,f=-1.4) USER MOD Single : A 33 GLN :FLIP amide:sc= -6.03! C(o=-12!,f=-6!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.540 22.559 -2.239 1.00 0.00 N ATOM 2 CA ARG A 1 11.994 21.624 -1.270 1.00 0.00 C ATOM 3 C ARG A 1 12.188 20.185 -1.753 1.00 0.00 C ATOM 4 O ARG A 1 12.474 19.953 -2.926 1.00 0.00 O ATOM 5 CB ARG A 1 10.503 21.879 -1.037 1.00 0.00 C ATOM 6 CG ARG A 1 10.224 23.374 -0.863 1.00 0.00 C ATOM 7 CD ARG A 1 9.166 23.612 0.216 1.00 0.00 C ATOM 8 NE ARG A 1 9.509 24.816 1.005 1.00 0.00 N ATOM 9 CZ ARG A 1 8.627 25.498 1.767 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.340 25.100 1.849 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.044 26.561 2.431 1.00 0.00 N ATOM 0 H1 ARG A 1 12.933 23.384 -1.742 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.292 22.093 -2.785 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.786 22.870 -2.884 1.00 0.00 H new ATOM 0 HA ARG A 1 12.527 21.771 -0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.928 21.494 -1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.172 21.338 -0.151 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.145 23.891 -0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.886 23.797 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 1 8.186 23.736 -0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.102 22.744 0.872 1.00 0.00 H new ATOM 0 HE ARG A 1 10.472 25.152 0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.027 24.278 1.333 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.681 25.621 2.427 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.018 26.855 2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.392 27.088 3.011 1.00 0.00 H new ATOM 24 N GLN A 2 12.025 19.256 -0.823 1.00 0.00 N ATOM 25 CA GLN A 2 12.179 17.846 -1.139 1.00 0.00 C ATOM 26 C GLN A 2 13.628 17.544 -1.526 1.00 0.00 C ATOM 27 O GLN A 2 13.904 17.168 -2.665 1.00 0.00 O ATOM 28 CB GLN A 2 11.215 17.424 -2.249 1.00 0.00 C ATOM 29 CG GLN A 2 9.773 17.795 -1.893 1.00 0.00 C ATOM 30 CD GLN A 2 8.778 16.901 -2.637 1.00 0.00 C ATOM 31 OE1 GLN A 2 8.773 16.813 -3.854 1.00 0.00 O ATOM 32 NE2 GLN A 2 7.938 16.246 -1.840 1.00 0.00 N ATOM 0 H GLN A 2 11.788 19.452 0.150 1.00 0.00 H new ATOM 0 HA GLN A 2 11.933 17.266 -0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.498 17.907 -3.184 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.288 16.348 -2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 2 9.623 17.696 -0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.589 18.839 -2.146 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.997 16.365 -0.829 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.235 15.624 -2.240 1.00 0.00 H new ATOM 41 N ILE A 3 14.515 17.721 -0.560 1.00 0.00 N ATOM 42 CA ILE A 3 15.928 17.473 -0.785 1.00 0.00 C ATOM 43 C ILE A 3 16.206 15.974 -0.650 1.00 0.00 C ATOM 44 O ILE A 3 17.358 15.545 -0.703 1.00 0.00 O ATOM 45 CB ILE A 3 16.781 18.342 0.142 1.00 0.00 C ATOM 46 CG1 ILE A 3 16.012 19.589 0.585 1.00 0.00 C ATOM 47 CG2 ILE A 3 18.118 18.695 -0.513 1.00 0.00 C ATOM 48 CD1 ILE A 3 15.145 20.130 -0.553 1.00 0.00 C ATOM 0 H ILE A 3 14.282 18.034 0.383 1.00 0.00 H new ATOM 0 HA ILE A 3 16.207 17.761 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 3 17.005 17.766 1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 3 15.384 19.348 1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.714 20.357 0.910 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.704 19.313 0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 3 18.667 17.780 -0.736 1.00 0.00 H new ATOM 0 HG23 ILE A 3 17.937 19.244 -1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.609 21.016 -0.212 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.779 20.393 -1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 3 14.428 19.368 -0.859 1.00 0.00 H new ATOM 60 N LYS A 4 15.132 15.218 -0.480 1.00 0.00 N ATOM 61 CA LYS A 4 15.245 13.777 -0.338 1.00 0.00 C ATOM 62 C LYS A 4 14.872 13.107 -1.662 1.00 0.00 C ATOM 63 O LYS A 4 14.696 11.892 -1.719 1.00 0.00 O ATOM 64 CB LYS A 4 14.418 13.290 0.853 1.00 0.00 C ATOM 65 CG LYS A 4 14.588 14.218 2.056 1.00 0.00 C ATOM 66 CD LYS A 4 16.067 14.501 2.326 1.00 0.00 C ATOM 67 CE LYS A 4 16.343 14.592 3.828 1.00 0.00 C ATOM 68 NZ LYS A 4 16.024 13.307 4.492 1.00 0.00 N ATOM 0 H LYS A 4 14.178 15.577 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 4 16.275 13.495 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.366 13.241 0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 4 14.724 12.279 1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 4 14.062 15.155 1.874 1.00 0.00 H new ATOM 0 HG3 LYS A 4 14.134 13.764 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 4 16.678 13.712 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 4 16.357 15.434 1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 4 17.390 14.846 3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 4 15.746 15.392 4.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 16.736 13.108 5.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 15.083 13.367 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 16.029 12.542 3.788 1.00 0.00 H new ATOM 81 N ILE A 5 14.762 13.930 -2.694 1.00 0.00 N ATOM 82 CA ILE A 5 14.413 13.433 -4.014 1.00 0.00 C ATOM 83 C ILE A 5 15.455 12.404 -4.459 1.00 0.00 C ATOM 84 O ILE A 5 15.306 11.211 -4.194 1.00 0.00 O ATOM 85 CB ILE A 5 14.239 14.594 -4.995 1.00 0.00 C ATOM 86 CG1 ILE A 5 13.017 15.440 -4.633 1.00 0.00 C ATOM 87 CG2 ILE A 5 14.177 14.088 -6.438 1.00 0.00 C ATOM 88 CD1 ILE A 5 11.754 14.893 -5.300 1.00 0.00 C ATOM 0 H ILE A 5 14.908 14.938 -2.643 1.00 0.00 H new ATOM 0 HA ILE A 5 13.451 12.922 -3.986 1.00 0.00 H new ATOM 0 HB ILE A 5 15.113 15.240 -4.917 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.885 15.451 -3.551 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.179 16.472 -4.945 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.053 14.933 -7.115 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.101 13.562 -6.679 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.333 13.407 -6.549 1.00 0.00 H new ATOM 0 HD11 ILE A 5 10.900 15.513 -5.026 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.879 14.906 -6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.581 13.870 -4.967 1.00 0.00 H new ATOM 100 N TRP A 6 16.485 12.901 -5.126 1.00 0.00 N ATOM 101 CA TRP A 6 17.551 12.040 -5.609 1.00 0.00 C ATOM 102 C TRP A 6 18.374 11.583 -4.403 1.00 0.00 C ATOM 103 O TRP A 6 18.459 12.291 -3.401 1.00 0.00 O ATOM 104 CB TRP A 6 18.391 12.750 -6.671 1.00 0.00 C ATOM 105 CG TRP A 6 17.605 13.752 -7.520 1.00 0.00 C ATOM 106 CD1 TRP A 6 17.144 13.593 -8.769 1.00 0.00 C ATOM 107 CD2 TRP A 6 17.203 15.081 -7.129 1.00 0.00 C ATOM 108 NE1 TRP A 6 16.477 14.718 -9.209 1.00 0.00 N ATOM 109 CE2 TRP A 6 16.515 15.652 -8.180 1.00 0.00 C ATOM 110 CE3 TRP A 6 17.414 15.779 -5.926 1.00 0.00 C ATOM 111 CZ2 TRP A 6 15.981 16.946 -8.135 1.00 0.00 C ATOM 112 CZ3 TRP A 6 16.875 17.070 -5.898 1.00 0.00 C ATOM 113 CH2 TRP A 6 16.179 17.659 -6.947 1.00 0.00 C ATOM 0 H TRP A 6 16.605 13.890 -5.344 1.00 0.00 H new ATOM 0 HA TRP A 6 17.140 11.160 -6.104 1.00 0.00 H new ATOM 0 HB2 TRP A 6 19.213 13.271 -6.180 1.00 0.00 H new ATOM 0 HB3 TRP A 6 18.835 12.002 -7.328 1.00 0.00 H new ATOM 0 HD1 TRP A 6 17.278 12.697 -9.357 1.00 0.00 H new ATOM 0 HE1 TRP A 6 16.037 14.842 -10.121 1.00 0.00 H new ATOM 0 HE3 TRP A 6 17.949 15.352 -5.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 15.446 17.370 -8.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 17.009 17.650 -4.997 1.00 0.00 H new ATOM 0 HH2 TRP A 6 15.793 18.662 -6.846 1.00 0.00 H new ATOM 124 N PHE A 7 18.959 10.402 -4.538 1.00 0.00 N ATOM 125 CA PHE A 7 19.772 9.843 -3.472 1.00 0.00 C ATOM 126 C PHE A 7 18.894 9.286 -2.348 1.00 0.00 C ATOM 127 O PHE A 7 19.399 8.673 -1.409 1.00 0.00 O ATOM 128 CB PHE A 7 20.628 10.983 -2.917 1.00 0.00 C ATOM 129 CG PHE A 7 22.009 10.542 -2.429 1.00 0.00 C ATOM 130 CD1 PHE A 7 22.772 9.719 -3.197 1.00 0.00 C ATOM 131 CD2 PHE A 7 22.475 10.975 -1.226 1.00 0.00 C ATOM 132 CE1 PHE A 7 24.054 9.310 -2.743 1.00 0.00 C ATOM 133 CE2 PHE A 7 23.758 10.567 -0.773 1.00 0.00 C ATOM 134 CZ PHE A 7 24.520 9.743 -1.541 1.00 0.00 C ATOM 0 H PHE A 7 18.886 9.817 -5.370 1.00 0.00 H new ATOM 0 HA PHE A 7 20.383 9.027 -3.858 1.00 0.00 H new ATOM 0 HB2 PHE A 7 20.752 11.741 -3.691 1.00 0.00 H new ATOM 0 HB3 PHE A 7 20.096 11.455 -2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 7 22.403 9.376 -4.152 1.00 0.00 H new ATOM 0 HD2 PHE A 7 21.869 11.629 -0.616 1.00 0.00 H new ATOM 0 HE1 PHE A 7 24.659 8.655 -3.352 1.00 0.00 H new ATOM 0 HE2 PHE A 7 24.128 10.911 0.181 1.00 0.00 H new ATOM 0 HZ PHE A 7 25.495 9.432 -1.196 1.00 0.00 H new ATOM 144 N GLN A 8 17.598 9.521 -2.482 1.00 0.00 N ATOM 145 CA GLN A 8 16.646 9.051 -1.489 1.00 0.00 C ATOM 146 C GLN A 8 15.393 8.501 -2.175 1.00 0.00 C ATOM 147 O GLN A 8 14.383 8.249 -1.519 1.00 0.00 O ATOM 148 CB GLN A 8 16.289 10.164 -0.503 1.00 0.00 C ATOM 149 CG GLN A 8 16.928 9.912 0.864 1.00 0.00 C ATOM 150 CD GLN A 8 17.184 11.227 1.602 1.00 0.00 C ATOM 151 OE1 GLN A 8 16.462 11.612 2.506 1.00 0.00 O ATOM 152 NE2 GLN A 8 18.249 11.894 1.164 1.00 0.00 N ATOM 0 H GLN A 8 17.184 10.030 -3.263 1.00 0.00 H new ATOM 0 HA GLN A 8 17.109 8.244 -0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 8 16.626 11.124 -0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 8 15.206 10.226 -0.396 1.00 0.00 H new ATOM 0 HG2 GLN A 8 16.275 9.276 1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 8 17.867 9.374 0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 8 18.811 11.514 0.402 1.00 0.00 H new ATOM 0 HE22 GLN A 8 18.503 12.785 1.590 1.00 0.00 H new ATOM 161 N ASN A 9 15.499 8.334 -3.484 1.00 0.00 N ATOM 162 CA ASN A 9 14.387 7.819 -4.265 1.00 0.00 C ATOM 163 C ASN A 9 14.656 6.357 -4.627 1.00 0.00 C ATOM 164 O ASN A 9 14.841 6.027 -5.798 1.00 0.00 O ATOM 165 CB ASN A 9 14.217 8.604 -5.567 1.00 0.00 C ATOM 166 CG ASN A 9 12.789 9.139 -5.702 1.00 0.00 C ATOM 167 OD1 ASN A 9 12.110 8.923 -6.693 1.00 0.00 O ATOM 168 ND2 ASN A 9 12.374 9.847 -4.656 1.00 0.00 N ATOM 0 H ASN A 9 16.338 8.546 -4.024 1.00 0.00 H new ATOM 0 HA ASN A 9 13.482 7.915 -3.665 1.00 0.00 H new ATOM 0 HB2 ASN A 9 14.924 9.433 -5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.450 7.962 -6.416 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.436 10.247 -4.651 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.994 9.990 -3.859 1.00 0.00 H new ATOM 175 N ARG A 10 14.671 5.520 -3.601 1.00 0.00 N ATOM 176 CA ARG A 10 14.916 4.100 -3.796 1.00 0.00 C ATOM 177 C ARG A 10 13.818 3.275 -3.123 1.00 0.00 C ATOM 178 O ARG A 10 13.440 2.215 -3.620 1.00 0.00 O ATOM 179 CB ARG A 10 16.275 3.691 -3.224 1.00 0.00 C ATOM 180 CG ARG A 10 16.287 3.812 -1.699 1.00 0.00 C ATOM 181 CD ARG A 10 16.371 5.277 -1.265 1.00 0.00 C ATOM 182 NE ARG A 10 15.223 5.613 -0.394 1.00 0.00 N ATOM 183 CZ ARG A 10 15.123 5.247 0.901 1.00 0.00 C ATOM 184 NH1 ARG A 10 16.103 4.527 1.488 1.00 0.00 N ATOM 185 NH2 ARG A 10 14.052 5.603 1.586 1.00 0.00 N ATOM 0 H ARG A 10 14.518 5.797 -2.631 1.00 0.00 H new ATOM 0 HA ARG A 10 14.914 3.908 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.501 2.665 -3.513 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.057 4.321 -3.649 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.385 3.358 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.135 3.260 -1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.306 5.454 -0.733 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.375 5.925 -2.142 1.00 0.00 H new ATOM 0 HE ARG A 10 14.459 6.155 -0.798 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.927 4.255 0.952 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.019 4.255 2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.316 6.147 1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.961 5.334 2.566 1.00 0.00 H new ATOM 198 N ARG A 11 13.336 3.792 -2.003 1.00 0.00 N ATOM 199 CA ARG A 11 12.289 3.116 -1.256 1.00 0.00 C ATOM 200 C ARG A 11 11.016 3.018 -2.098 1.00 0.00 C ATOM 201 O ARG A 11 10.091 2.285 -1.748 1.00 0.00 O ATOM 202 CB ARG A 11 11.975 3.856 0.047 1.00 0.00 C ATOM 203 CG ARG A 11 10.808 3.197 0.784 1.00 0.00 C ATOM 204 CD ARG A 11 11.044 3.198 2.296 1.00 0.00 C ATOM 205 NE ARG A 11 10.518 4.447 2.889 1.00 0.00 N ATOM 206 CZ ARG A 11 10.351 4.645 4.214 1.00 0.00 C ATOM 207 NH1 ARG A 11 10.669 3.674 5.097 1.00 0.00 N ATOM 208 NH2 ARG A 11 9.872 5.801 4.634 1.00 0.00 N ATOM 0 H ARG A 11 13.651 4.672 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 11 12.647 2.115 -1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.857 3.862 0.687 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.732 4.896 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.883 3.727 0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.683 2.173 0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.554 2.336 2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.110 3.106 2.506 1.00 0.00 H new ATOM 0 HE ARG A 11 10.266 5.207 2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.038 2.783 4.764 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.540 3.831 6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.634 6.529 3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.740 5.966 5.632 1.00 0.00 H new ATOM 221 N MET A 12 11.009 3.765 -3.192 1.00 0.00 N ATOM 222 CA MET A 12 9.864 3.771 -4.087 1.00 0.00 C ATOM 223 C MET A 12 9.900 2.569 -5.032 1.00 0.00 C ATOM 224 O MET A 12 9.089 2.472 -5.951 1.00 0.00 O ATOM 225 CB MET A 12 9.862 5.064 -4.905 1.00 0.00 C ATOM 226 CG MET A 12 11.088 5.137 -5.818 1.00 0.00 C ATOM 227 SD MET A 12 10.681 6.012 -7.318 1.00 0.00 S ATOM 228 CE MET A 12 11.596 5.040 -8.503 1.00 0.00 C ATOM 0 H MET A 12 11.778 4.370 -3.479 1.00 0.00 H new ATOM 0 HA MET A 12 8.957 3.709 -3.486 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.954 5.118 -5.505 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.852 5.923 -4.234 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.905 5.642 -5.303 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.434 4.131 -6.056 1.00 0.00 H new ATOM 0 HE1 MET A 12 11.451 5.453 -9.501 1.00 0.00 H new ATOM 0 HE2 MET A 12 12.656 5.063 -8.251 1.00 0.00 H new ATOM 0 HE3 MET A 12 11.240 4.010 -8.481 1.00 0.00 H new ATOM 238 N LYS A 13 10.850 1.681 -4.772 1.00 0.00 N ATOM 239 CA LYS A 13 11.003 0.489 -5.589 1.00 0.00 C ATOM 240 C LYS A 13 10.281 -0.680 -4.915 1.00 0.00 C ATOM 241 O LYS A 13 9.300 -1.198 -5.448 1.00 0.00 O ATOM 242 CB LYS A 13 12.483 0.218 -5.869 1.00 0.00 C ATOM 243 CG LYS A 13 12.936 0.922 -7.149 1.00 0.00 C ATOM 244 CD LYS A 13 13.617 -0.060 -8.104 1.00 0.00 C ATOM 245 CE LYS A 13 13.375 0.335 -9.562 1.00 0.00 C ATOM 246 NZ LYS A 13 12.403 -0.585 -10.194 1.00 0.00 N ATOM 0 H LYS A 13 11.520 1.764 -4.008 1.00 0.00 H new ATOM 0 HA LYS A 13 10.539 0.633 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.085 0.562 -5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.649 -0.855 -5.962 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.077 1.377 -7.642 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.625 1.729 -6.900 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.688 -0.084 -7.903 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.237 -1.066 -7.928 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.001 1.358 -9.611 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.316 0.313 -10.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.250 -0.303 -11.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.774 -1.556 -10.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.500 -0.544 -9.679 1.00 0.00 H new ATOM 259 N TRP A 14 10.793 -1.062 -3.755 1.00 0.00 N ATOM 260 CA TRP A 14 10.208 -2.160 -3.004 1.00 0.00 C ATOM 261 C TRP A 14 9.204 -1.572 -2.012 1.00 0.00 C ATOM 262 O TRP A 14 9.154 -1.986 -0.854 1.00 0.00 O ATOM 263 CB TRP A 14 11.294 -3.001 -2.328 1.00 0.00 C ATOM 264 CG TRP A 14 12.686 -2.827 -2.939 1.00 0.00 C ATOM 265 CD1 TRP A 14 13.333 -3.657 -3.767 1.00 0.00 C ATOM 266 CD2 TRP A 14 13.582 -1.714 -2.733 1.00 0.00 C ATOM 267 NE1 TRP A 14 14.576 -3.162 -4.110 1.00 0.00 N ATOM 268 CE2 TRP A 14 14.732 -1.943 -3.460 1.00 0.00 C ATOM 269 CE3 TRP A 14 13.425 -0.550 -1.957 1.00 0.00 C ATOM 270 CZ2 TRP A 14 15.813 -1.056 -3.485 1.00 0.00 C ATOM 271 CZ3 TRP A 14 14.516 0.326 -1.992 1.00 0.00 C ATOM 272 CH2 TRP A 14 15.681 0.109 -2.720 1.00 0.00 C ATOM 0 H TRP A 14 11.607 -0.631 -3.316 1.00 0.00 H new ATOM 0 HA TRP A 14 9.681 -2.844 -3.668 1.00 0.00 H new ATOM 0 HB2 TRP A 14 11.337 -2.739 -1.271 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.013 -4.053 -2.384 1.00 0.00 H new ATOM 0 HD1 TRP A 14 12.933 -4.595 -4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 14 15.255 -3.609 -4.727 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.534 -0.349 -1.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 16.702 -1.259 -4.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 14.448 1.235 -1.413 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.480 0.836 -2.695 1.00 0.00 H new ATOM 283 N LYS A 15 8.426 -0.617 -2.500 1.00 0.00 N ATOM 284 CA LYS A 15 7.425 0.031 -1.671 1.00 0.00 C ATOM 285 C LYS A 15 6.704 1.101 -2.494 1.00 0.00 C ATOM 286 O LYS A 15 6.972 2.292 -2.340 1.00 0.00 O ATOM 287 CB LYS A 15 8.059 0.567 -0.386 1.00 0.00 C ATOM 288 CG LYS A 15 7.844 -0.404 0.777 1.00 0.00 C ATOM 289 CD LYS A 15 9.163 -0.703 1.493 1.00 0.00 C ATOM 290 CE LYS A 15 9.101 -2.049 2.218 1.00 0.00 C ATOM 291 NZ LYS A 15 9.900 -2.005 3.462 1.00 0.00 N ATOM 0 H LYS A 15 8.469 -0.276 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 15 6.671 -0.688 -1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.126 0.724 -0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.626 1.537 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.131 0.021 1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.410 -1.332 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.979 -0.712 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.380 0.090 2.209 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.065 -2.295 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.476 -2.838 1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.847 -2.926 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.891 -1.792 3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.524 -1.266 4.090 1.00 0.00 H new ATOM 304 N LYS A 16 5.802 0.639 -3.347 1.00 0.00 N ATOM 305 CA LYS A 16 5.040 1.542 -4.193 1.00 0.00 C ATOM 306 C LYS A 16 4.037 0.734 -5.019 1.00 0.00 C ATOM 307 O LYS A 16 3.786 1.054 -6.180 1.00 0.00 O ATOM 308 CB LYS A 16 5.980 2.406 -5.037 1.00 0.00 C ATOM 309 CG LYS A 16 5.455 3.839 -5.146 1.00 0.00 C ATOM 310 CD LYS A 16 6.390 4.820 -4.437 1.00 0.00 C ATOM 311 CE LYS A 16 6.370 6.188 -5.122 1.00 0.00 C ATOM 312 NZ LYS A 16 5.733 7.197 -4.246 1.00 0.00 N ATOM 0 H LYS A 16 5.581 -0.349 -3.471 1.00 0.00 H new ATOM 0 HA LYS A 16 4.464 2.240 -3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.974 2.412 -4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.081 1.975 -6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.359 4.116 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.459 3.899 -4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.089 4.927 -3.395 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.406 4.424 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.388 6.496 -5.362 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.827 6.121 -6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.728 8.120 -4.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.755 6.909 -4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.268 7.272 -3.357 1.00 0.00 H new ATOM 325 N ARG A 17 3.493 -0.295 -4.389 1.00 0.00 N ATOM 326 CA ARG A 17 2.523 -1.151 -5.052 1.00 0.00 C ATOM 327 C ARG A 17 2.076 -2.274 -4.114 1.00 0.00 C ATOM 328 O ARG A 17 0.909 -2.662 -4.116 1.00 0.00 O ATOM 329 CB ARG A 17 3.109 -1.763 -6.326 1.00 0.00 C ATOM 330 CG ARG A 17 4.501 -2.342 -6.066 1.00 0.00 C ATOM 331 CD ARG A 17 4.489 -3.868 -6.170 1.00 0.00 C ATOM 332 NE ARG A 17 5.854 -4.368 -6.446 1.00 0.00 N ATOM 333 CZ ARG A 17 6.478 -4.247 -7.637 1.00 0.00 C ATOM 334 NH1 ARG A 17 5.863 -3.641 -8.675 1.00 0.00 N ATOM 335 NH2 ARG A 17 7.700 -4.730 -7.772 1.00 0.00 N ATOM 0 H ARG A 17 3.705 -0.556 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 17 1.665 -0.534 -5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.448 -2.547 -6.694 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.167 -1.003 -7.105 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.210 -1.931 -6.785 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.843 -2.044 -5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.115 -4.301 -5.242 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.811 -4.181 -6.964 1.00 0.00 H new ATOM 0 HE ARG A 17 6.355 -4.833 -5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.919 -3.270 -8.563 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.342 -3.554 -9.571 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.158 -5.186 -6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.185 -4.647 -8.665 1.00 0.00 H new ATOM 348 N VAL A 18 3.028 -2.763 -3.333 1.00 0.00 N ATOM 349 CA VAL A 18 2.748 -3.834 -2.392 1.00 0.00 C ATOM 350 C VAL A 18 1.483 -3.493 -1.601 1.00 0.00 C ATOM 351 O VAL A 18 0.610 -4.341 -1.424 1.00 0.00 O ATOM 352 CB VAL A 18 3.965 -4.077 -1.497 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.637 -2.756 -1.116 1.00 0.00 C ATOM 354 CG2 VAL A 18 3.579 -4.875 -0.250 1.00 0.00 C ATOM 0 H VAL A 18 3.995 -2.437 -3.333 1.00 0.00 H new ATOM 0 HA VAL A 18 2.560 -4.768 -2.921 1.00 0.00 H new ATOM 0 HB VAL A 18 4.684 -4.669 -2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.499 -2.957 -0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.964 -2.241 -2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.927 -2.129 -0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.462 -5.034 0.368 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.832 -4.322 0.319 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.167 -5.839 -0.548 1.00 0.00 H new ATOM 364 N PHE A 19 1.425 -2.250 -1.146 1.00 0.00 N ATOM 365 CA PHE A 19 0.282 -1.786 -0.378 1.00 0.00 C ATOM 366 C PHE A 19 -1.022 -2.013 -1.146 1.00 0.00 C ATOM 367 O PHE A 19 -2.098 -2.054 -0.550 1.00 0.00 O ATOM 368 CB PHE A 19 0.474 -0.285 -0.154 1.00 0.00 C ATOM 369 CG PHE A 19 1.878 0.101 0.314 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.395 -0.454 1.442 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.610 0.998 -0.400 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.700 -0.096 1.876 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.914 1.356 0.034 1.00 0.00 C ATOM 374 CZ PHE A 19 4.431 0.801 1.163 1.00 0.00 C ATOM 0 H PHE A 19 2.151 -1.550 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 19 0.218 -2.333 0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.255 0.241 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.251 0.057 0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.814 -1.167 2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.200 1.438 -1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.111 -0.537 2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.495 2.069 -0.532 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.423 1.073 1.493 1.00 0.00 H new ATOM 384 N ASN A 20 -0.884 -2.155 -2.456 1.00 0.00 N ATOM 385 CA ASN A 20 -2.037 -2.376 -3.311 1.00 0.00 C ATOM 386 C ASN A 20 -2.518 -3.820 -3.148 1.00 0.00 C ATOM 387 O ASN A 20 -3.678 -4.059 -2.817 1.00 0.00 O ATOM 388 CB ASN A 20 -1.682 -2.159 -4.783 1.00 0.00 C ATOM 389 CG ASN A 20 -2.907 -1.709 -5.581 1.00 0.00 C ATOM 390 OD1 ASN A 20 -4.018 -1.642 -5.079 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.644 -1.404 -6.849 1.00 0.00 N ATOM 0 H ASN A 20 0.010 -2.121 -2.946 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.813 -1.668 -3.020 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.895 -1.409 -4.864 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.287 -3.083 -5.206 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.395 -1.092 -7.465 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.691 -1.482 -7.205 1.00 0.00 H new ATOM 398 N ASP A 21 -1.600 -4.745 -3.389 1.00 0.00 N ATOM 399 CA ASP A 21 -1.914 -6.159 -3.274 1.00 0.00 C ATOM 400 C ASP A 21 -2.478 -6.440 -1.879 1.00 0.00 C ATOM 401 O ASP A 21 -3.455 -7.174 -1.736 1.00 0.00 O ATOM 402 CB ASP A 21 -0.663 -7.019 -3.459 1.00 0.00 C ATOM 403 CG ASP A 21 0.131 -6.739 -4.737 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.246 -5.585 -5.177 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.649 -7.779 -5.296 1.00 0.00 O ATOM 0 H ASP A 21 -0.639 -4.543 -3.663 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.639 -6.407 -4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.007 -6.869 -2.601 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.958 -8.068 -3.455 1.00 0.00 H new ATOM 411 N ALA A 22 -1.838 -5.841 -0.885 1.00 0.00 N ATOM 412 CA ALA A 22 -2.262 -6.018 0.493 1.00 0.00 C ATOM 413 C ALA A 22 -3.667 -5.435 0.668 1.00 0.00 C ATOM 414 O ALA A 22 -4.349 -5.735 1.646 1.00 0.00 O ATOM 415 CB ALA A 22 -1.242 -5.367 1.429 1.00 0.00 C ATOM 0 H ALA A 22 -1.029 -5.232 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.309 -7.077 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.560 -5.500 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.267 -5.834 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.170 -4.303 1.205 1.00 0.00 H new ATOM 421 N ARG A 23 -4.057 -4.615 -0.296 1.00 0.00 N ATOM 422 CA ARG A 23 -5.368 -3.988 -0.262 1.00 0.00 C ATOM 423 C ARG A 23 -6.364 -4.797 -1.095 1.00 0.00 C ATOM 424 O ARG A 23 -6.976 -4.268 -2.023 1.00 0.00 O ATOM 425 CB ARG A 23 -5.308 -2.556 -0.798 1.00 0.00 C ATOM 426 CG ARG A 23 -6.229 -1.633 0.002 1.00 0.00 C ATOM 427 CD ARG A 23 -5.422 -0.577 0.760 1.00 0.00 C ATOM 428 NE ARG A 23 -5.851 -0.532 2.176 1.00 0.00 N ATOM 429 CZ ARG A 23 -5.536 -1.472 3.092 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.787 -2.541 2.747 1.00 0.00 N ATOM 431 NH2 ARG A 23 -5.973 -1.332 4.329 1.00 0.00 N ATOM 0 H ARG A 23 -3.488 -4.370 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.696 -3.960 0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.284 -2.187 -0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.599 -2.544 -1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.933 -1.144 -0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.817 -2.221 0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.359 -0.808 0.701 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.562 0.400 0.298 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.420 0.259 2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.455 -2.643 1.788 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.553 -3.247 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.540 -0.522 4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.744 -2.033 5.033 1.00 0.00 H new ATOM 444 N ASP A 24 -6.497 -6.064 -0.734 1.00 0.00 N ATOM 445 CA ASP A 24 -7.409 -6.950 -1.437 1.00 0.00 C ATOM 446 C ASP A 24 -8.050 -7.913 -0.435 1.00 0.00 C ATOM 447 O ASP A 24 -9.233 -7.788 -0.119 1.00 0.00 O ATOM 448 CB ASP A 24 -6.670 -7.783 -2.486 1.00 0.00 C ATOM 449 CG ASP A 24 -6.547 -7.128 -3.863 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.953 -6.050 -4.007 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.102 -7.780 -4.827 1.00 0.00 O ATOM 0 H ASP A 24 -5.989 -6.499 0.036 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.162 -6.336 -1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.669 -8.003 -2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.185 -8.737 -2.599 1.00 0.00 H new ATOM 457 N ILE A 25 -7.243 -8.852 0.035 1.00 0.00 N ATOM 458 CA ILE A 25 -7.717 -9.835 0.994 1.00 0.00 C ATOM 459 C ILE A 25 -6.518 -10.485 1.687 1.00 0.00 C ATOM 460 O ILE A 25 -6.373 -10.390 2.905 1.00 0.00 O ATOM 461 CB ILE A 25 -8.653 -10.837 0.316 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.083 -10.295 0.250 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.589 -12.202 1.006 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.432 -9.841 -1.168 1.00 0.00 C ATOM 0 H ILE A 25 -6.263 -8.953 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.312 -9.354 1.770 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.315 -10.979 -0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.783 -11.066 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.191 -9.458 0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.264 -12.895 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.571 -12.587 0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.887 -12.097 2.049 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.453 -9.460 -1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.745 -9.053 -1.477 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.347 -10.686 -1.852 1.00 0.00 H new ATOM 476 N ILE A 26 -5.688 -11.132 0.881 1.00 0.00 N ATOM 477 CA ILE A 26 -4.507 -11.798 1.401 1.00 0.00 C ATOM 478 C ILE A 26 -3.306 -11.464 0.513 1.00 0.00 C ATOM 479 O ILE A 26 -2.580 -12.358 0.083 1.00 0.00 O ATOM 480 CB ILE A 26 -4.760 -13.299 1.554 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.952 -13.562 2.476 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.498 -14.023 2.027 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.931 -14.550 1.837 1.00 0.00 C ATOM 0 H ILE A 26 -5.811 -11.209 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.275 -11.435 2.402 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.015 -13.704 0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.599 -13.958 3.428 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.464 -12.624 2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.706 -15.088 2.127 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.700 -13.876 1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.188 -13.621 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.769 -14.720 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.300 -14.140 0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.422 -15.495 1.646 1.00 0.00 H new ATOM 495 N GLN A 27 -3.135 -10.173 0.265 1.00 0.00 N ATOM 496 CA GLN A 27 -2.035 -9.710 -0.565 1.00 0.00 C ATOM 497 C GLN A 27 -2.157 -10.286 -1.977 1.00 0.00 C ATOM 498 O GLN A 27 -1.244 -10.145 -2.789 1.00 0.00 O ATOM 499 CB GLN A 27 -0.686 -10.073 0.061 1.00 0.00 C ATOM 500 CG GLN A 27 0.470 -9.501 -0.760 1.00 0.00 C ATOM 501 CD GLN A 27 1.336 -10.620 -1.343 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.940 -11.406 -0.632 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.361 -10.649 -2.672 1.00 0.00 N ATOM 0 H GLN A 27 -3.739 -9.434 0.624 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.087 -8.623 -0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.638 -9.688 1.080 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.590 -11.157 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.076 -8.883 -1.567 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.081 -8.853 -0.132 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.832 -9.961 -3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.909 -11.360 -3.156 1.00 0.00 H new ATOM 512 N ARG A 28 -3.292 -10.921 -2.227 1.00 0.00 N ATOM 513 CA ARG A 28 -3.544 -11.518 -3.527 1.00 0.00 C ATOM 514 C ARG A 28 -2.677 -12.764 -3.717 1.00 0.00 C ATOM 515 O ARG A 28 -1.988 -12.897 -4.728 1.00 0.00 O ATOM 516 CB ARG A 28 -3.254 -10.526 -4.655 1.00 0.00 C ATOM 517 CG ARG A 28 -3.951 -9.188 -4.401 1.00 0.00 C ATOM 518 CD ARG A 28 -4.487 -8.592 -5.704 1.00 0.00 C ATOM 519 NE ARG A 28 -4.408 -7.115 -5.656 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.310 -6.327 -6.747 1.00 0.00 C ATOM 521 NH1 ARG A 28 -4.278 -6.868 -7.983 1.00 0.00 N ATOM 522 NH2 ARG A 28 -4.246 -5.017 -6.587 1.00 0.00 N ATOM 0 H ARG A 28 -4.048 -11.035 -1.551 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.597 -11.795 -3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.179 -10.370 -4.739 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.591 -10.941 -5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.771 -9.329 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.251 -8.491 -3.939 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.911 -8.968 -6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.520 -8.904 -5.858 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.429 -6.665 -4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.328 -7.880 -8.098 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.204 -6.265 -8.802 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.271 -4.616 -5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.172 -4.407 -7.401 1.00 0.00 H new ATOM 535 N MET A 29 -2.738 -13.645 -2.729 1.00 0.00 N ATOM 536 CA MET A 29 -1.965 -14.875 -2.775 1.00 0.00 C ATOM 537 C MET A 29 -2.817 -16.073 -2.350 1.00 0.00 C ATOM 538 O MET A 29 -2.757 -17.134 -2.969 1.00 0.00 O ATOM 539 CB MET A 29 -0.755 -14.753 -1.847 1.00 0.00 C ATOM 540 CG MET A 29 -1.135 -15.089 -0.404 1.00 0.00 C ATOM 541 SD MET A 29 0.286 -14.909 0.660 1.00 0.00 S ATOM 542 CE MET A 29 1.017 -16.528 0.478 1.00 0.00 C ATOM 0 H MET A 29 -3.310 -13.532 -1.892 1.00 0.00 H new ATOM 0 HA MET A 29 -1.632 -15.035 -3.800 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.035 -15.423 -2.184 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.356 -13.740 -1.895 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.937 -14.431 -0.068 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.515 -16.109 -0.348 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.923 -16.588 1.082 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.308 -17.287 0.810 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.267 -16.699 -0.569 1.00 0.00 H new ATOM 552 N HIS A 30 -3.591 -15.863 -1.295 1.00 0.00 N ATOM 553 CA HIS A 30 -4.453 -16.913 -0.779 1.00 0.00 C ATOM 554 C HIS A 30 -5.896 -16.650 -1.214 1.00 0.00 C ATOM 555 O HIS A 30 -6.817 -17.334 -0.769 1.00 0.00 O ATOM 556 CB HIS A 30 -4.306 -17.040 0.738 1.00 0.00 C ATOM 557 CG HIS A 30 -4.666 -18.404 1.277 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.412 -19.322 0.558 1.00 0.00 N ATOM 559 CD2 HIS A 30 -4.375 -18.996 2.471 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.557 -20.412 1.296 1.00 0.00 C ATOM 561 NE2 HIS A 30 -4.914 -20.208 2.482 1.00 0.00 N ATOM 0 H HIS A 30 -3.639 -14.982 -0.784 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.152 -17.874 -1.196 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.276 -16.812 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.938 -16.292 1.218 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.786 -19.183 -0.381 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.802 -18.553 3.272 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.091 -21.306 1.009 1.00 0.00 H new ATOM 569 N LEU A 31 -6.050 -15.658 -2.079 1.00 0.00 N ATOM 570 CA LEU A 31 -7.365 -15.298 -2.580 1.00 0.00 C ATOM 571 C LEU A 31 -7.878 -16.406 -3.501 1.00 0.00 C ATOM 572 O LEU A 31 -7.341 -17.513 -3.504 1.00 0.00 O ATOM 573 CB LEU A 31 -7.327 -13.918 -3.240 1.00 0.00 C ATOM 574 CG LEU A 31 -8.020 -12.789 -2.474 1.00 0.00 C ATOM 575 CD1 LEU A 31 -8.018 -11.492 -3.287 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.433 -13.198 -2.055 1.00 0.00 C ATOM 0 H LEU A 31 -5.285 -15.092 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.075 -15.214 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.285 -13.639 -3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.785 -13.996 -4.226 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.455 -12.599 -1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.517 -10.706 -2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.990 -11.194 -3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.546 -11.651 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.903 -12.378 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.022 -13.432 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.382 -14.076 -1.412 1.00 0.00 H new ATOM 588 N ARG A 32 -8.910 -16.070 -4.260 1.00 0.00 N ATOM 589 CA ARG A 32 -9.501 -17.024 -5.184 1.00 0.00 C ATOM 590 C ARG A 32 -10.888 -16.550 -5.621 1.00 0.00 C ATOM 591 O ARG A 32 -11.899 -16.988 -5.075 1.00 0.00 O ATOM 592 CB ARG A 32 -9.622 -18.408 -4.543 1.00 0.00 C ATOM 593 CG ARG A 32 -8.572 -19.368 -5.109 1.00 0.00 C ATOM 594 CD ARG A 32 -9.024 -19.945 -6.453 1.00 0.00 C ATOM 595 NE ARG A 32 -10.146 -20.888 -6.245 1.00 0.00 N ATOM 596 CZ ARG A 32 -11.449 -20.545 -6.330 1.00 0.00 C ATOM 597 NH1 ARG A 32 -11.805 -19.275 -6.618 1.00 0.00 N ATOM 598 NH2 ARG A 32 -12.369 -21.469 -6.126 1.00 0.00 N ATOM 0 H ARG A 32 -9.352 -15.151 -4.255 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.846 -17.094 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.499 -18.325 -3.463 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.620 -18.809 -4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.625 -18.844 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.396 -20.179 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.333 -19.139 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.192 -20.457 -6.937 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.920 -21.858 -6.024 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.087 -18.567 -6.773 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.792 -19.024 -6.681 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.091 -22.426 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.358 -21.226 -6.187 1.00 0.00 H new ATOM 611 N GLN A 33 -10.891 -15.661 -6.603 1.00 0.00 N ATOM 612 CA GLN A 33 -12.138 -15.122 -7.121 1.00 0.00 C ATOM 613 C GLN A 33 -12.341 -15.555 -8.574 1.00 0.00 C ATOM 614 O GLN A 33 -12.427 -14.716 -9.469 1.00 0.00 O ATOM 615 CB GLN A 33 -12.171 -13.597 -6.994 1.00 0.00 C ATOM 616 CG GLN A 33 -10.852 -12.979 -7.463 1.00 0.00 C ATOM 617 CD GLN A 33 -9.978 -12.581 -6.272 1.00 0.00 C ATOM 618 OE1 GLN A 33 -10.088 -13.393 -5.224 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -9.253 -11.602 -6.302 1.00 0.00 N flip ATOM 0 H GLN A 33 -10.050 -15.300 -7.054 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.959 -15.522 -6.525 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.995 -13.197 -7.585 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.359 -13.319 -5.957 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.316 -13.691 -8.090 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.056 -12.102 -8.078 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.216 -11.020 -7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.683 -11.364 -5.490 1.00 0.00 H new ATOM 628 N TYR A 34 -12.412 -16.864 -8.763 1.00 0.00 N ATOM 629 CA TYR A 34 -12.603 -17.420 -10.091 1.00 0.00 C ATOM 630 C TYR A 34 -14.090 -17.514 -10.438 1.00 0.00 C ATOM 631 O TYR A 34 -14.531 -18.493 -11.036 1.00 0.00 O ATOM 632 CB TYR A 34 -12.012 -18.830 -10.049 1.00 0.00 C ATOM 633 CG TYR A 34 -12.974 -19.892 -9.514 1.00 0.00 C ATOM 634 CD1 TYR A 34 -13.940 -19.546 -8.592 1.00 0.00 C ATOM 635 CD2 TYR A 34 -12.874 -21.197 -9.953 1.00 0.00 C ATOM 636 CE1 TYR A 34 -14.846 -20.546 -8.088 1.00 0.00 C ATOM 637 CE2 TYR A 34 -13.779 -22.197 -9.448 1.00 0.00 C ATOM 638 CZ TYR A 34 -14.720 -21.822 -8.540 1.00 0.00 C ATOM 639 OH TYR A 34 -15.576 -22.767 -8.064 1.00 0.00 O ATOM 0 H TYR A 34 -12.341 -17.556 -8.017 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.126 -16.790 -10.842 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -11.699 -19.112 -11.054 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -11.117 -18.819 -9.427 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -14.017 -18.525 -8.248 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.118 -21.468 -10.675 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.608 -20.288 -7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -13.712 -23.222 -9.783 1.00 0.00 H new ATOM 0 HH TYR A 34 -15.370 -23.632 -8.475 1.00 0.00 H new ATOM 649 N GLU A 35 -14.823 -16.481 -10.047 1.00 0.00 N ATOM 650 CA GLU A 35 -16.252 -16.434 -10.308 1.00 0.00 C ATOM 651 C GLU A 35 -16.521 -16.563 -11.809 1.00 0.00 C ATOM 652 O GLU A 35 -15.667 -17.031 -12.559 1.00 0.00 O ATOM 653 CB GLU A 35 -16.871 -15.153 -9.747 1.00 0.00 C ATOM 654 CG GLU A 35 -18.274 -15.417 -9.197 1.00 0.00 C ATOM 655 CD GLU A 35 -19.160 -14.178 -9.338 1.00 0.00 C ATOM 656 OE1 GLU A 35 -18.655 -13.047 -9.292 1.00 0.00 O ATOM 657 OE2 GLU A 35 -20.416 -14.422 -9.502 1.00 0.00 O ATOM 0 H GLU A 35 -14.454 -15.670 -9.551 1.00 0.00 H new ATOM 0 HA GLU A 35 -16.722 -17.276 -9.801 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -16.236 -14.754 -8.956 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -16.920 -14.396 -10.529 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.726 -16.254 -9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -18.209 -15.705 -8.148 1.00 0.00 H new ATOM 665 N LEU A 36 -17.712 -16.137 -12.202 1.00 0.00 N ATOM 666 CA LEU A 36 -18.105 -16.197 -13.599 1.00 0.00 C ATOM 667 C LEU A 36 -16.917 -15.797 -14.477 1.00 0.00 C ATOM 668 O LEU A 36 -16.800 -16.249 -15.614 1.00 0.00 O ATOM 669 CB LEU A 36 -19.359 -15.355 -13.841 1.00 0.00 C ATOM 670 CG LEU A 36 -19.125 -13.870 -14.129 1.00 0.00 C ATOM 671 CD1 LEU A 36 -18.329 -13.212 -13.001 1.00 0.00 C ATOM 672 CD2 LEU A 36 -18.457 -13.675 -15.492 1.00 0.00 C ATOM 0 H LEU A 36 -18.418 -15.749 -11.577 1.00 0.00 H new ATOM 0 HA LEU A 36 -18.376 -17.216 -13.874 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -19.905 -15.786 -14.680 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -20.003 -15.438 -12.965 1.00 0.00 H new ATOM 0 HG LEU A 36 -20.094 -13.373 -14.171 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -18.177 -12.157 -13.230 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -18.880 -13.304 -12.065 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -17.362 -13.705 -12.902 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -18.302 -12.611 -15.672 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -17.496 -14.189 -15.503 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -19.097 -14.086 -16.273 1.00 0.00 H new ATOM 684 N LEU A 37 -16.066 -14.951 -13.914 1.00 0.00 N ATOM 685 CA LEU A 37 -14.892 -14.484 -14.631 1.00 0.00 C ATOM 686 C LEU A 37 -14.308 -15.636 -15.451 1.00 0.00 C ATOM 687 O LEU A 37 -13.099 -15.698 -15.669 1.00 0.00 O ATOM 688 CB LEU A 37 -13.891 -13.850 -13.664 1.00 0.00 C ATOM 689 CG LEU A 37 -13.740 -12.329 -13.755 1.00 0.00 C ATOM 690 CD1 LEU A 37 -12.897 -11.790 -12.598 1.00 0.00 C ATOM 691 CD2 LEU A 37 -13.179 -11.915 -15.116 1.00 0.00 C ATOM 0 H LEU A 37 -16.166 -14.577 -12.970 1.00 0.00 H new ATOM 0 HA LEU A 37 -15.164 -13.697 -15.334 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -14.187 -14.105 -12.647 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -12.914 -14.303 -13.835 1.00 0.00 H new ATOM 0 HG LEU A 37 -14.730 -11.882 -13.665 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -12.806 -10.708 -12.688 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -13.378 -12.037 -11.652 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -11.905 -12.241 -12.629 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -13.082 -10.830 -15.155 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -12.200 -12.373 -15.261 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -13.855 -12.247 -15.904 1.00 0.00 H new TER 703 LEU A 37