USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 337 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 15 LYS NZ :NH3+ 162:sc= -0.0702 (180deg=-0.343) USER MOD Single : A 21 HIS : no HE2:sc= -8.32! C(o=-8.3!,f=-3.2!) USER MOD Single : A 24 ASN : amide:sc= -1.25 K(o=-1.3,f=-7.4!) USER MOD Single : A 32 HIS : no HE2:sc= -10.2! C(o=-10!,f=-7.4!) USER MOD Single : A 33 ASN : amide:sc= 2.38 K(o=2.4,f=-0.044) USER MOD Single : A 34 THR OG1 : rot 87:sc= 1.29 USER MOD Single : A 35 LYS NZ :NH3+ -142:sc= 0.176 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.737 USER MOD Single : A 37 THR OG1 : rot 154:sc= 1.22 USER MOD Single : A 38 THR OG1 : rot 122:sc= -3.42! USER MOD Single : A 45 LYS NZ :NH3+ -114:sc= -0.786 (180deg=-2.73!) USER MOD Single : B 112 GLN : amide:sc= -2.45 K(o=-2.5,f=-0.38) USER MOD Single : B 117 TYR OH : rot 180:sc= -0.0143 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.232 -4.619 -1.434 1.00 15.00 N ATOM 22 CA LEU A 13 -9.613 -3.411 -1.965 1.00 15.00 C ATOM 23 C LEU A 13 -9.524 -3.450 -3.488 1.00 15.00 C ATOM 24 O LEU A 13 -9.625 -4.516 -4.099 1.00 15.00 O ATOM 25 CB LEU A 13 -8.209 -3.221 -1.381 1.00 15.00 C ATOM 26 CG LEU A 13 -8.152 -2.654 0.039 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.559 -3.699 1.067 1.00 15.00 C ATOM 28 CD2 LEU A 13 -6.762 -2.121 0.332 1.00 15.00 C ATOM 0 HA LEU A 13 -10.245 -2.572 -1.675 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.699 -4.184 -1.389 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.648 -2.558 -2.040 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.864 -1.832 0.108 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.508 -3.266 2.066 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -9.578 -4.029 0.866 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -7.883 -4.552 1.007 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -6.732 -1.720 1.345 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.036 -2.929 0.240 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.518 -1.331 -0.378 1.00 15.00 H new ATOM 40 N PRO A 14 -9.366 -2.269 -4.110 1.00 15.00 N ATOM 41 CA PRO A 14 -9.059 -2.105 -5.533 1.00 15.00 C ATOM 42 C PRO A 14 -7.915 -2.924 -6.058 1.00 15.00 C ATOM 43 O PRO A 14 -6.951 -3.260 -5.369 1.00 15.00 O ATOM 44 CB PRO A 14 -8.711 -0.654 -5.645 1.00 15.00 C ATOM 45 CG PRO A 14 -9.648 -0.053 -4.731 1.00 15.00 C ATOM 46 CD PRO A 14 -9.572 -0.933 -3.504 1.00 15.00 C ATOM 0 HA PRO A 14 -9.909 -2.443 -6.125 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.678 -0.458 -5.358 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.836 -0.281 -6.662 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.377 0.978 -4.501 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.655 -0.033 -5.147 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.750 -0.650 -2.847 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.485 -0.888 -2.910 1.00 15.00 H new ATOM 54 N LYS A 15 -8.069 -3.201 -7.313 1.00 15.00 N ATOM 55 CA LYS A 15 -7.190 -4.107 -8.049 1.00 15.00 C ATOM 56 C LYS A 15 -5.752 -3.591 -8.052 1.00 15.00 C ATOM 57 O LYS A 15 -5.484 -2.478 -8.503 1.00 15.00 O ATOM 58 CB LYS A 15 -7.680 -4.268 -9.490 1.00 15.00 C ATOM 59 CG LYS A 15 -6.822 -5.208 -10.330 1.00 15.00 C ATOM 60 CD LYS A 15 -6.983 -6.658 -9.897 1.00 15.00 C ATOM 61 CE LYS A 15 -8.339 -7.215 -10.303 1.00 15.00 C ATOM 62 NZ LYS A 15 -8.484 -7.292 -11.782 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.818 -2.806 -7.882 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.212 -5.076 -7.549 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.704 -4.641 -9.476 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.704 -3.288 -9.968 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -7.096 -5.110 -11.380 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -5.775 -4.917 -10.246 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -6.192 -7.262 -10.343 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -6.868 -6.731 -8.816 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -8.468 -8.208 -9.873 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -9.128 -6.585 -9.893 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -9.262 -7.939 -12.021 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -8.692 -6.346 -12.160 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -7.599 -7.645 -12.200 1.00 15.00 H new ATOM 76 N GLY A 16 -4.839 -4.409 -7.546 1.00 15.00 N ATOM 77 CA GLY A 16 -3.436 -4.041 -7.509 1.00 15.00 C ATOM 78 C GLY A 16 -3.073 -3.285 -6.250 1.00 15.00 C ATOM 79 O GLY A 16 -1.916 -2.916 -6.054 1.00 15.00 O ATOM 0 H GLY A 16 -5.047 -5.329 -7.157 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.825 -4.941 -7.579 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.201 -3.428 -8.379 1.00 15.00 H new ATOM 83 N TRP A 17 -4.056 -3.041 -5.397 1.00 15.00 N ATOM 84 CA TRP A 17 -3.799 -2.406 -4.119 1.00 15.00 C ATOM 85 C TRP A 17 -3.508 -3.454 -3.070 1.00 15.00 C ATOM 86 O TRP A 17 -4.358 -4.281 -2.737 1.00 15.00 O ATOM 87 CB TRP A 17 -4.973 -1.541 -3.675 1.00 15.00 C ATOM 88 CG TRP A 17 -5.066 -0.245 -4.406 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.514 -0.045 -5.681 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.687 1.040 -3.904 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.487 1.290 -5.981 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.970 1.978 -4.914 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.151 1.493 -2.692 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.730 3.339 -4.753 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.910 2.843 -2.537 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.202 3.753 -3.561 1.00 15.00 C ATOM 0 H TRP A 17 -5.034 -3.273 -5.568 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.931 -1.758 -4.239 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.899 -2.098 -3.819 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.884 -1.341 -2.607 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.841 -0.825 -6.353 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.801 1.706 -6.858 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.931 0.799 -1.894 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.953 4.043 -5.541 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.489 3.204 -1.610 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.006 4.804 -3.406 1.00 15.00 H new ATOM 107 N GLU A 18 -2.299 -3.421 -2.561 1.00 15.00 N ATOM 108 CA GLU A 18 -1.868 -4.392 -1.583 1.00 15.00 C ATOM 109 C GLU A 18 -1.747 -3.780 -0.213 1.00 15.00 C ATOM 110 O GLU A 18 -1.379 -2.621 -0.062 1.00 15.00 O ATOM 111 CB GLU A 18 -0.537 -4.990 -1.988 1.00 15.00 C ATOM 112 CG GLU A 18 -0.670 -6.302 -2.726 1.00 15.00 C ATOM 113 CD GLU A 18 -1.147 -7.431 -1.833 1.00 15.00 C ATOM 114 OE1 GLU A 18 -2.278 -7.348 -1.313 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -0.381 -8.399 -1.635 1.00 15.00 O ATOM 0 H GLU A 18 -1.593 -2.728 -2.810 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.625 -5.175 -1.543 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.004 -4.279 -2.619 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.071 -5.143 -1.096 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.369 -6.179 -3.554 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.294 -6.570 -3.159 1.00 15.00 H new ATOM 122 N VAL A 19 -2.007 -4.602 0.768 1.00 15.00 N ATOM 123 CA VAL A 19 -1.914 -4.206 2.164 1.00 15.00 C ATOM 124 C VAL A 19 -0.938 -5.124 2.866 1.00 15.00 C ATOM 125 O VAL A 19 -1.316 -6.199 3.334 1.00 15.00 O ATOM 126 CB VAL A 19 -3.266 -4.283 2.906 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.197 -3.534 4.229 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.396 -3.762 2.040 1.00 15.00 C ATOM 0 H VAL A 19 -2.291 -5.572 0.630 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.585 -3.167 2.181 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.474 -5.331 3.122 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.160 -3.601 4.736 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.425 -3.977 4.858 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.957 -2.487 4.042 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.335 -3.829 2.589 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.203 -2.722 1.776 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.463 -4.360 1.131 1.00 15.00 H new ATOM 138 N ARG A 20 0.316 -4.732 2.907 1.00 15.00 N ATOM 139 CA ARG A 20 1.314 -5.570 3.529 1.00 15.00 C ATOM 140 C ARG A 20 1.740 -4.974 4.854 1.00 15.00 C ATOM 141 O ARG A 20 1.757 -3.761 5.018 1.00 15.00 O ATOM 142 CB ARG A 20 2.516 -5.767 2.610 1.00 15.00 C ATOM 143 CG ARG A 20 3.361 -6.957 3.024 1.00 15.00 C ATOM 144 CD ARG A 20 4.394 -7.310 1.975 1.00 15.00 C ATOM 145 NE ARG A 20 3.804 -7.492 0.640 1.00 15.00 N ATOM 146 CZ ARG A 20 2.907 -8.438 0.328 1.00 15.00 C ATOM 147 NH1 ARG A 20 2.526 -9.337 1.229 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 2.405 -8.499 -0.898 1.00 15.00 N ATOM 0 H ARG A 20 0.664 -3.853 2.524 1.00 15.00 H new ATOM 0 HA ARG A 20 0.875 -6.551 3.712 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.170 -5.907 1.586 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.130 -4.866 2.618 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.862 -6.736 3.966 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.715 -7.817 3.201 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.146 -6.522 1.932 1.00 15.00 H new ATOM 0 HD3 ARG A 20 4.907 -8.225 2.269 1.00 15.00 H new ATOM 0 HE ARG A 20 4.098 -6.854 -0.100 1.00 15.00 H new ATOM 0 HH11 ARG A 20 2.917 -9.312 2.171 1.00 15.00 H new ATOM 0 HH12 ARG A 20 1.843 -10.052 0.979 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.701 -7.826 -1.605 1.00 15.00 H new ATOM 0 HH22 ARG A 20 1.723 -9.219 -1.134 1.00 15.00 H new ATOM 162 N HIS A 21 2.108 -5.834 5.781 1.00 15.00 N ATOM 163 CA HIS A 21 2.436 -5.414 7.137 1.00 15.00 C ATOM 164 C HIS A 21 3.949 -5.470 7.305 1.00 15.00 C ATOM 165 O HIS A 21 4.539 -6.549 7.288 1.00 15.00 O ATOM 166 CB HIS A 21 1.750 -6.346 8.146 1.00 15.00 C ATOM 167 CG HIS A 21 1.055 -5.695 9.327 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.708 -6.430 10.444 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.587 -4.427 9.568 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.066 -5.664 11.301 1.00 15.00 C ATOM 171 NE2 HIS A 21 -0.024 -4.450 10.799 1.00 15.00 N ATOM 0 H HIS A 21 2.189 -6.838 5.622 1.00 15.00 H new ATOM 0 HA HIS A 21 2.086 -4.397 7.315 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.014 -6.944 7.608 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.500 -7.036 8.533 1.00 15.00 H new ATOM 0 HD1 HIS A 21 0.918 -7.418 10.584 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.681 -3.573 8.914 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.323 -5.979 12.258 1.00 15.00 H new ATOM 180 N ALA A 22 4.570 -4.304 7.403 1.00 15.00 N ATOM 181 CA ALA A 22 6.014 -4.198 7.563 1.00 15.00 C ATOM 182 C ALA A 22 6.458 -4.867 8.863 1.00 15.00 C ATOM 183 O ALA A 22 5.630 -5.126 9.733 1.00 15.00 O ATOM 184 CB ALA A 22 6.425 -2.732 7.531 1.00 15.00 C ATOM 0 H ALA A 22 4.089 -3.405 7.374 1.00 15.00 H new ATOM 0 HA ALA A 22 6.507 -4.715 6.740 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.506 -2.654 7.651 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.133 -2.293 6.577 1.00 15.00 H new ATOM 0 HB3 ALA A 22 5.931 -2.198 8.342 1.00 15.00 H new ATOM 190 N PRO A 23 7.765 -5.161 9.019 1.00 15.00 N ATOM 191 CA PRO A 23 8.287 -5.843 10.214 1.00 15.00 C ATOM 192 C PRO A 23 8.014 -5.083 11.515 1.00 15.00 C ATOM 193 O PRO A 23 8.106 -5.652 12.602 1.00 15.00 O ATOM 194 CB PRO A 23 9.796 -5.937 9.957 1.00 15.00 C ATOM 195 CG PRO A 23 10.075 -4.935 8.889 1.00 15.00 C ATOM 196 CD PRO A 23 8.834 -4.877 8.046 1.00 15.00 C ATOM 0 HA PRO A 23 7.802 -6.809 10.354 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.364 -5.717 10.861 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.079 -6.940 9.639 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.302 -3.959 9.318 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.939 -5.229 8.293 1.00 15.00 H new ATOM 0 HD2 PRO A 23 8.707 -3.900 7.579 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.856 -5.613 7.243 1.00 15.00 H new ATOM 204 N ASN A 24 7.719 -3.794 11.400 1.00 15.00 N ATOM 205 CA ASN A 24 7.368 -2.976 12.552 1.00 15.00 C ATOM 206 C ASN A 24 5.913 -3.203 12.918 1.00 15.00 C ATOM 207 O ASN A 24 5.431 -2.747 13.954 1.00 15.00 O ATOM 208 CB ASN A 24 7.643 -1.487 12.288 1.00 15.00 C ATOM 209 CG ASN A 24 7.091 -0.994 10.962 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.089 -1.501 10.457 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.749 0.005 10.394 1.00 15.00 N ATOM 0 H ASN A 24 7.716 -3.290 10.513 1.00 15.00 H new ATOM 0 HA ASN A 24 7.995 -3.275 13.392 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.209 -0.897 13.095 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.719 -1.315 12.311 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.430 0.384 9.503 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.575 0.395 10.848 1.00 15.00 H new ATOM 218 N GLY A 25 5.215 -3.900 12.036 1.00 15.00 N ATOM 219 CA GLY A 25 3.830 -4.214 12.261 1.00 15.00 C ATOM 220 C GLY A 25 2.903 -3.135 11.751 1.00 15.00 C ATOM 221 O GLY A 25 1.925 -2.785 12.410 1.00 15.00 O ATOM 0 H GLY A 25 5.594 -4.256 11.158 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.590 -5.157 11.770 1.00 15.00 H new ATOM 0 HA3 GLY A 25 3.662 -4.359 13.328 1.00 15.00 H new ATOM 225 N ARG A 26 3.205 -2.607 10.571 1.00 15.00 N ATOM 226 CA ARG A 26 2.362 -1.588 9.952 1.00 15.00 C ATOM 227 C ARG A 26 2.008 -1.971 8.517 1.00 15.00 C ATOM 228 O ARG A 26 2.870 -2.377 7.750 1.00 15.00 O ATOM 229 CB ARG A 26 3.062 -0.222 9.965 1.00 15.00 C ATOM 230 CG ARG A 26 3.298 0.309 11.367 1.00 15.00 C ATOM 231 CD ARG A 26 1.981 0.520 12.098 1.00 15.00 C ATOM 232 NE ARG A 26 2.166 0.671 13.539 1.00 15.00 N ATOM 233 CZ ARG A 26 1.318 1.315 14.338 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.226 1.882 13.837 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.554 1.385 15.642 1.00 15.00 N ATOM 0 H ARG A 26 4.026 -2.866 10.023 1.00 15.00 H new ATOM 0 HA ARG A 26 1.443 -1.521 10.534 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.018 -0.305 9.448 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.459 0.495 9.408 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.920 -0.391 11.925 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.845 1.251 11.316 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.486 1.407 11.702 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.321 -0.326 11.905 1.00 15.00 H new ATOM 0 HE ARG A 26 2.998 0.257 13.960 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.035 1.825 12.837 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.421 2.374 14.453 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.387 0.945 16.034 1.00 15.00 H new ATOM 0 HH22 ARG A 26 0.903 1.879 16.252 1.00 15.00 H new ATOM 249 N PRO A 27 0.739 -1.791 8.126 1.00 15.00 N ATOM 250 CA PRO A 27 0.298 -2.045 6.755 1.00 15.00 C ATOM 251 C PRO A 27 0.458 -0.828 5.855 1.00 15.00 C ATOM 252 O PRO A 27 -0.134 0.233 6.065 1.00 15.00 O ATOM 253 CB PRO A 27 -1.203 -2.293 6.934 1.00 15.00 C ATOM 254 CG PRO A 27 -1.557 -1.400 8.076 1.00 15.00 C ATOM 255 CD PRO A 27 -0.396 -1.535 9.018 1.00 15.00 C ATOM 0 HA PRO A 27 0.868 -2.852 6.294 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.764 -2.039 6.035 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.415 -3.338 7.158 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.688 -0.368 7.750 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.491 -1.706 8.547 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.248 -0.629 9.606 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.544 -2.352 9.724 1.00 15.00 H new ATOM 263 N PHE A 28 1.329 -0.997 4.883 1.00 15.00 N ATOM 264 CA PHE A 28 1.565 -0.003 3.868 1.00 15.00 C ATOM 265 C PHE A 28 0.903 -0.460 2.577 1.00 15.00 C ATOM 266 O PHE A 28 1.168 -1.558 2.080 1.00 15.00 O ATOM 267 CB PHE A 28 3.076 0.249 3.690 1.00 15.00 C ATOM 268 CG PHE A 28 3.917 -0.970 3.359 1.00 15.00 C ATOM 269 CD1 PHE A 28 3.984 -2.047 4.231 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.649 -1.031 2.181 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.756 -3.153 3.940 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.424 -2.139 1.888 1.00 15.00 C ATOM 273 CZ PHE A 28 5.478 -3.199 2.767 1.00 15.00 C ATOM 0 H PHE A 28 1.897 -1.838 4.778 1.00 15.00 H new ATOM 0 HA PHE A 28 1.127 0.949 4.167 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.211 0.985 2.898 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.461 0.694 4.608 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.422 -2.019 5.153 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.613 -0.205 1.486 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.794 -3.982 4.631 1.00 15.00 H new ATOM 0 HE2 PHE A 28 5.988 -2.173 0.968 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.084 -4.063 2.537 1.00 15.00 H new ATOM 283 N PHE A 29 0.025 0.376 2.056 1.00 15.00 N ATOM 284 CA PHE A 29 -0.770 0.020 0.907 1.00 15.00 C ATOM 285 C PHE A 29 -0.041 0.414 -0.356 1.00 15.00 C ATOM 286 O PHE A 29 0.269 1.587 -0.579 1.00 15.00 O ATOM 287 CB PHE A 29 -2.139 0.708 0.940 1.00 15.00 C ATOM 288 CG PHE A 29 -2.934 0.458 2.188 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.559 1.014 3.402 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.066 -0.329 2.139 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.300 0.782 4.542 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.811 -0.564 3.273 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.428 -0.009 4.475 1.00 15.00 C ATOM 0 H PHE A 29 -0.153 1.313 2.417 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.929 -1.058 0.927 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -1.994 1.782 0.827 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.720 0.372 0.081 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.677 1.635 3.455 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.372 -0.766 1.200 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.998 1.218 5.483 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.695 -1.183 3.221 1.00 15.00 H new ATOM 0 HZ PHE A 29 -5.011 -0.194 5.365 1.00 15.00 H new ATOM 303 N ILE A 30 0.251 -0.574 -1.167 1.00 15.00 N ATOM 304 CA ILE A 30 0.946 -0.338 -2.407 1.00 15.00 C ATOM 305 C ILE A 30 -0.019 -0.362 -3.560 1.00 15.00 C ATOM 306 O ILE A 30 -0.799 -1.302 -3.713 1.00 15.00 O ATOM 307 CB ILE A 30 2.030 -1.392 -2.679 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.891 -1.577 -1.450 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.893 -0.951 -3.857 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.827 -2.762 -1.525 1.00 15.00 C ATOM 0 H ILE A 30 0.017 -1.551 -0.989 1.00 15.00 H new ATOM 0 HA ILE A 30 1.419 0.640 -2.313 1.00 15.00 H new ATOM 0 HB ILE A 30 1.552 -2.341 -2.921 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.479 -0.673 -1.292 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.244 -1.693 -0.580 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.661 -1.701 -4.047 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.269 -0.838 -4.743 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.367 0.002 -3.624 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.409 -2.825 -0.605 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.247 -3.676 -1.651 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.501 -2.640 -2.373 1.00 15.00 H new ATOM 322 N ASP A 31 0.042 0.666 -4.366 1.00 15.00 N ATOM 323 CA ASP A 31 -0.670 0.662 -5.627 1.00 15.00 C ATOM 324 C ASP A 31 0.262 0.105 -6.677 1.00 15.00 C ATOM 325 O ASP A 31 1.209 0.770 -7.109 1.00 15.00 O ATOM 326 CB ASP A 31 -1.173 2.048 -6.034 1.00 15.00 C ATOM 327 CG ASP A 31 -1.922 2.028 -7.360 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.092 0.937 -7.949 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -2.334 3.108 -7.828 1.00 15.00 O ATOM 0 H ASP A 31 0.574 1.516 -4.177 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.562 0.044 -5.524 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.829 2.436 -5.255 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.327 2.731 -6.108 1.00 15.00 H new ATOM 334 N HIS A 32 0.005 -1.136 -7.043 1.00 15.00 N ATOM 335 CA HIS A 32 0.881 -1.884 -7.927 1.00 15.00 C ATOM 336 C HIS A 32 0.652 -1.481 -9.380 1.00 15.00 C ATOM 337 O HIS A 32 1.341 -1.956 -10.281 1.00 15.00 O ATOM 338 CB HIS A 32 0.663 -3.396 -7.718 1.00 15.00 C ATOM 339 CG HIS A 32 1.132 -3.885 -6.367 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.783 -5.086 -6.155 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.031 -3.315 -5.144 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.053 -5.213 -4.861 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.605 -4.156 -4.238 1.00 15.00 N ATOM 0 H HIS A 32 -0.817 -1.655 -6.736 1.00 15.00 H new ATOM 0 HA HIS A 32 1.918 -1.651 -7.686 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.397 -3.622 -7.831 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.191 -3.944 -8.499 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.018 -5.766 -6.878 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.575 -2.361 -4.924 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.558 -6.050 -4.401 1.00 15.00 H new ATOM 352 N ASN A 33 -0.318 -0.596 -9.596 1.00 15.00 N ATOM 353 CA ASN A 33 -0.587 -0.059 -10.923 1.00 15.00 C ATOM 354 C ASN A 33 0.234 1.201 -11.162 1.00 15.00 C ATOM 355 O ASN A 33 0.944 1.321 -12.162 1.00 15.00 O ATOM 356 CB ASN A 33 -2.071 0.279 -11.097 1.00 15.00 C ATOM 357 CG ASN A 33 -2.995 -0.864 -10.737 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.313 -1.709 -11.572 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.443 -0.889 -9.490 1.00 15.00 N ATOM 0 H ASN A 33 -0.931 -0.236 -8.865 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.310 -0.826 -11.646 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.314 1.142 -10.477 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.251 0.569 -12.132 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.077 -1.630 -9.191 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.153 -0.168 -8.830 1.00 15.00 H new ATOM 366 N THR A 34 0.123 2.144 -10.230 1.00 15.00 N ATOM 367 CA THR A 34 0.738 3.459 -10.383 1.00 15.00 C ATOM 368 C THR A 34 2.093 3.539 -9.673 1.00 15.00 C ATOM 369 O THR A 34 2.767 4.567 -9.722 1.00 15.00 O ATOM 370 CB THR A 34 -0.192 4.554 -9.822 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.558 4.197 -10.068 1.00 15.00 O ATOM 372 CG2 THR A 34 0.095 5.907 -10.463 1.00 15.00 C ATOM 0 H THR A 34 -0.390 2.021 -9.357 1.00 15.00 H new ATOM 0 HA THR A 34 0.898 3.618 -11.449 1.00 15.00 H new ATOM 0 HB THR A 34 -0.010 4.634 -8.750 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.886 3.635 -9.335 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.577 6.657 -10.046 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.127 6.193 -10.262 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.060 5.840 -11.540 1.00 15.00 H new ATOM 380 N LYS A 35 2.483 2.443 -9.012 1.00 15.00 N ATOM 381 CA LYS A 35 3.754 2.374 -8.274 1.00 15.00 C ATOM 382 C LYS A 35 3.741 3.333 -7.081 1.00 15.00 C ATOM 383 O LYS A 35 4.793 3.713 -6.562 1.00 15.00 O ATOM 384 CB LYS A 35 4.956 2.703 -9.181 1.00 15.00 C ATOM 385 CG LYS A 35 5.298 1.635 -10.216 1.00 15.00 C ATOM 386 CD LYS A 35 4.271 1.566 -11.337 1.00 15.00 C ATOM 387 CE LYS A 35 4.745 0.676 -12.474 1.00 15.00 C ATOM 388 NZ LYS A 35 3.731 0.570 -13.558 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.933 1.585 -8.972 1.00 15.00 H new ATOM 0 HA LYS A 35 3.861 1.350 -7.915 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.753 3.639 -9.701 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.830 2.871 -8.552 1.00 15.00 H new ATOM 0 HG2 LYS A 35 6.281 1.844 -10.639 1.00 15.00 H new ATOM 0 HG3 LYS A 35 5.362 0.664 -9.725 1.00 15.00 H new ATOM 0 HD2 LYS A 35 3.328 1.185 -10.945 1.00 15.00 H new ATOM 0 HD3 LYS A 35 4.077 2.569 -11.716 1.00 15.00 H new ATOM 0 HE2 LYS A 35 5.673 1.074 -12.883 1.00 15.00 H new ATOM 0 HE3 LYS A 35 4.968 -0.318 -12.087 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 3.724 -0.400 -13.933 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 2.791 0.801 -13.178 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 3.969 1.234 -14.322 1.00 15.00 H new ATOM 402 N THR A 36 2.548 3.672 -6.613 1.00 15.00 N ATOM 403 CA THR A 36 2.403 4.667 -5.559 1.00 15.00 C ATOM 404 C THR A 36 2.123 4.005 -4.218 1.00 15.00 C ATOM 405 O THR A 36 1.219 3.182 -4.100 1.00 15.00 O ATOM 406 CB THR A 36 1.282 5.672 -5.886 1.00 15.00 C ATOM 407 OG1 THR A 36 0.089 4.975 -6.265 1.00 15.00 O ATOM 408 CG2 THR A 36 1.703 6.610 -7.006 1.00 15.00 C ATOM 0 H THR A 36 1.669 3.275 -6.945 1.00 15.00 H new ATOM 0 HA THR A 36 3.347 5.208 -5.496 1.00 15.00 H new ATOM 0 HB THR A 36 1.087 6.264 -4.992 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.618 5.623 -6.469 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.894 7.310 -7.218 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.592 7.164 -6.702 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.925 6.030 -7.902 1.00 15.00 H new ATOM 416 N THR A 37 2.903 4.357 -3.212 1.00 15.00 N ATOM 417 CA THR A 37 2.754 3.767 -1.895 1.00 15.00 C ATOM 418 C THR A 37 2.173 4.766 -0.897 1.00 15.00 C ATOM 419 O THR A 37 2.571 5.934 -0.857 1.00 15.00 O ATOM 420 CB THR A 37 4.102 3.235 -1.389 1.00 15.00 C ATOM 421 OG1 THR A 37 5.144 4.175 -1.680 1.00 15.00 O ATOM 422 CG2 THR A 37 4.429 1.901 -2.033 1.00 15.00 C ATOM 0 H THR A 37 3.648 5.050 -3.283 1.00 15.00 H new ATOM 0 HA THR A 37 2.055 2.935 -1.983 1.00 15.00 H new ATOM 0 HB THR A 37 4.029 3.096 -0.310 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.870 4.070 -1.030 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.388 1.542 -1.660 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.651 1.178 -1.787 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.483 2.023 -3.115 1.00 15.00 H new ATOM 430 N THR A 38 1.230 4.299 -0.093 1.00 15.00 N ATOM 431 CA THR A 38 0.535 5.152 0.853 1.00 15.00 C ATOM 432 C THR A 38 0.124 4.352 2.087 1.00 15.00 C ATOM 433 O THR A 38 -0.102 3.156 2.000 1.00 15.00 O ATOM 434 CB THR A 38 -0.712 5.786 0.197 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.431 6.571 1.150 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.629 4.716 -0.382 1.00 15.00 C ATOM 0 H THR A 38 0.928 3.325 -0.079 1.00 15.00 H new ATOM 0 HA THR A 38 1.213 5.949 1.158 1.00 15.00 H new ATOM 0 HB THR A 38 -0.372 6.429 -0.615 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.501 7.494 0.828 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.499 5.190 -0.837 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.090 4.145 -1.137 1.00 15.00 H new ATOM 0 HG23 THR A 38 -1.956 4.047 0.414 1.00 15.00 H new ATOM 444 N TRP A 39 0.053 5.005 3.240 1.00 15.00 N ATOM 445 CA TRP A 39 -0.348 4.324 4.469 1.00 15.00 C ATOM 446 C TRP A 39 -1.831 4.481 4.691 1.00 15.00 C ATOM 447 O TRP A 39 -2.401 3.889 5.606 1.00 15.00 O ATOM 448 CB TRP A 39 0.371 4.889 5.688 1.00 15.00 C ATOM 449 CG TRP A 39 1.841 4.976 5.523 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.529 6.035 5.029 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.806 3.974 5.855 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.874 5.758 5.031 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.069 4.494 5.536 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.720 2.686 6.394 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.243 3.770 5.740 1.00 15.00 C ATOM 456 CZ3 TRP A 39 3.883 1.970 6.596 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.129 2.511 6.272 1.00 15.00 C ATOM 0 H TRP A 39 0.265 5.996 3.352 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.083 3.273 4.351 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.021 5.883 5.902 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.147 4.265 6.553 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.086 6.958 4.685 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.609 6.388 4.710 1.00 15.00 H new ATOM 0 HE3 TRP A 39 1.761 2.259 6.648 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.207 4.186 5.488 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 3.828 0.975 7.012 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.021 1.926 6.444 1.00 15.00 H new ATOM 468 N GLU A 40 -2.454 5.305 3.874 1.00 15.00 N ATOM 469 CA GLU A 40 -3.850 5.587 4.064 1.00 15.00 C ATOM 470 C GLU A 40 -4.691 4.611 3.260 1.00 15.00 C ATOM 471 O GLU A 40 -4.265 4.100 2.222 1.00 15.00 O ATOM 472 CB GLU A 40 -4.149 7.069 3.789 1.00 15.00 C ATOM 473 CG GLU A 40 -3.911 7.573 2.370 1.00 15.00 C ATOM 474 CD GLU A 40 -4.853 7.014 1.324 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.085 7.104 1.508 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.357 6.520 0.290 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.018 5.782 3.085 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.127 5.431 5.107 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.192 7.257 4.044 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.542 7.668 4.467 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.994 8.660 2.368 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.888 7.331 2.082 1.00 15.00 H new ATOM 483 N ASP A 41 -5.885 4.365 3.751 1.00 15.00 N ATOM 484 CA ASP A 41 -6.656 3.203 3.337 1.00 15.00 C ATOM 485 C ASP A 41 -7.734 3.592 2.335 1.00 15.00 C ATOM 486 O ASP A 41 -8.514 4.514 2.577 1.00 15.00 O ATOM 487 CB ASP A 41 -7.288 2.551 4.571 1.00 15.00 C ATOM 488 CG ASP A 41 -7.824 1.158 4.306 1.00 15.00 C ATOM 489 OD1 ASP A 41 -8.725 1.012 3.459 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.370 0.208 4.974 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.349 4.955 4.442 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.989 2.493 2.849 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -6.545 2.501 5.367 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.100 3.183 4.931 1.00 15.00 H new ATOM 495 N PRO A 42 -7.803 2.888 1.195 1.00 15.00 N ATOM 496 CA PRO A 42 -8.781 3.177 0.144 1.00 15.00 C ATOM 497 C PRO A 42 -10.228 2.930 0.579 1.00 15.00 C ATOM 498 O PRO A 42 -11.159 3.358 -0.099 1.00 15.00 O ATOM 499 CB PRO A 42 -8.393 2.230 -0.993 1.00 15.00 C ATOM 500 CG PRO A 42 -7.623 1.138 -0.337 1.00 15.00 C ATOM 501 CD PRO A 42 -6.918 1.769 0.830 1.00 15.00 C ATOM 0 HA PRO A 42 -8.756 4.230 -0.135 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -9.275 1.841 -1.501 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.791 2.741 -1.745 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.286 0.338 -0.006 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.909 0.694 -1.030 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.797 1.066 1.655 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.921 2.116 0.558 1.00 15.00 H new ATOM 509 N ARG A 43 -10.417 2.239 1.703 1.00 15.00 N ATOM 510 CA ARG A 43 -11.762 1.997 2.230 1.00 15.00 C ATOM 511 C ARG A 43 -12.260 3.242 2.952 1.00 15.00 C ATOM 512 O ARG A 43 -13.453 3.397 3.227 1.00 15.00 O ATOM 513 CB ARG A 43 -11.777 0.799 3.190 1.00 15.00 C ATOM 514 CG ARG A 43 -11.702 1.183 4.665 1.00 15.00 C ATOM 515 CD ARG A 43 -11.559 -0.030 5.568 1.00 15.00 C ATOM 516 NE ARG A 43 -10.180 -0.502 5.624 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.710 -1.322 6.561 1.00 15.00 C ATOM 518 NH1 ARG A 43 -10.525 -1.833 7.478 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -8.421 -1.625 6.578 1.00 15.00 N ATOM 0 H ARG A 43 -9.664 1.840 2.263 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.421 1.768 1.392 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -12.687 0.223 3.021 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -10.937 0.146 2.952 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -10.856 1.852 4.822 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -12.600 1.735 4.941 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -11.898 0.222 6.573 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -12.203 -0.831 5.206 1.00 15.00 H new ATOM 0 HE ARG A 43 -9.536 -0.184 4.900 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -11.517 -1.597 7.466 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -10.158 -2.461 8.193 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -7.795 -1.231 5.876 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.054 -2.253 7.293 1.00 15.00 H new ATOM 533 N LEU A 44 -11.318 4.115 3.276 1.00 15.00 N ATOM 534 CA LEU A 44 -11.614 5.375 3.940 1.00 15.00 C ATOM 535 C LEU A 44 -12.230 6.363 2.966 1.00 15.00 C ATOM 536 O LEU A 44 -12.709 7.433 3.346 1.00 15.00 O ATOM 537 CB LEU A 44 -10.350 5.948 4.594 1.00 15.00 C ATOM 538 CG LEU A 44 -9.856 5.182 5.820 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.523 5.743 6.294 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.887 5.246 6.937 1.00 15.00 C ATOM 0 H LEU A 44 -10.327 3.970 3.086 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.343 5.189 4.728 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.552 5.970 3.851 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.544 6.981 4.883 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.713 4.138 5.542 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.184 5.187 7.168 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.785 5.651 5.497 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.643 6.794 6.557 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.520 4.695 7.803 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.059 6.286 7.214 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.822 4.802 6.595 1.00 15.00 H new ATOM 552 N LYS A 45 -12.194 5.986 1.710 1.00 15.00 N ATOM 553 CA LYS A 45 -12.774 6.783 0.645 1.00 15.00 C ATOM 554 C LYS A 45 -14.242 6.413 0.476 1.00 15.00 C ATOM 555 O LYS A 45 -15.105 7.180 0.935 1.00 15.00 O ATOM 556 CB LYS A 45 -12.025 6.558 -0.670 1.00 15.00 C ATOM 557 CG LYS A 45 -12.472 7.490 -1.785 1.00 15.00 C ATOM 558 CD LYS A 45 -11.783 7.191 -3.111 1.00 15.00 C ATOM 559 CE LYS A 45 -10.272 7.382 -3.043 1.00 15.00 C ATOM 560 NZ LYS A 45 -9.576 6.196 -2.476 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.762 5.118 1.393 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.690 7.837 0.910 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.957 6.693 -0.499 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -12.168 5.526 -0.990 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -13.551 7.405 -1.913 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -12.265 8.521 -1.497 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -12.003 6.165 -3.407 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -12.193 7.841 -3.884 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -9.888 7.581 -4.044 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -10.046 8.258 -2.435 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -9.144 6.450 -1.565 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -10.261 5.427 -2.332 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -8.835 5.880 -3.134 1.00 15.00 H new ATOM 575 N GLN B 112 6.240 9.922 5.158 1.00 15.00 N ATOM 576 CA GLN B 112 7.211 8.807 5.194 1.00 15.00 C ATOM 577 C GLN B 112 6.915 7.845 4.051 1.00 15.00 C ATOM 578 O GLN B 112 5.861 7.216 4.027 1.00 15.00 O ATOM 579 CB GLN B 112 7.123 8.079 6.546 1.00 15.00 C ATOM 580 CG GLN B 112 8.437 7.469 7.027 1.00 15.00 C ATOM 581 CD GLN B 112 8.913 6.290 6.195 1.00 15.00 C ATOM 582 OE1 GLN B 112 10.115 6.069 6.050 1.00 15.00 O ATOM 583 NE2 GLN B 112 7.984 5.505 5.671 1.00 15.00 N ATOM 0 HA GLN B 112 8.222 9.198 5.078 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.767 8.782 7.299 1.00 15.00 H new ATOM 0 HB3 GLN B 112 6.377 7.288 6.470 1.00 15.00 H new ATOM 0 HG2 GLN B 112 9.208 8.240 7.020 1.00 15.00 H new ATOM 0 HG3 GLN B 112 8.319 7.146 8.061 1.00 15.00 H new ATOM 0 HE21 GLN B 112 6.997 5.719 5.812 1.00 15.00 H new ATOM 0 HE22 GLN B 112 8.256 4.686 5.127 1.00 15.00 H new ATOM 592 N ILE B 113 7.842 7.742 3.107 1.00 15.00 N ATOM 593 CA ILE B 113 7.653 6.909 1.923 1.00 15.00 C ATOM 594 C ILE B 113 7.587 5.412 2.273 1.00 15.00 C ATOM 595 O ILE B 113 8.532 4.848 2.829 1.00 15.00 O ATOM 596 CB ILE B 113 8.770 7.161 0.878 1.00 15.00 C ATOM 597 CG1 ILE B 113 8.574 6.256 -0.344 1.00 15.00 C ATOM 598 CG2 ILE B 113 10.151 6.958 1.491 1.00 15.00 C ATOM 599 CD1 ILE B 113 9.543 6.535 -1.473 1.00 15.00 C ATOM 0 H ILE B 113 8.738 8.228 3.138 1.00 15.00 H new ATOM 0 HA ILE B 113 6.694 7.194 1.490 1.00 15.00 H new ATOM 0 HB ILE B 113 8.703 8.199 0.551 1.00 15.00 H new ATOM 0 HG12 ILE B 113 8.680 5.216 -0.035 1.00 15.00 H new ATOM 0 HG13 ILE B 113 7.556 6.376 -0.714 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.915 7.141 0.735 1.00 15.00 H new ATOM 0 HG22 ILE B 113 10.287 7.652 2.320 1.00 15.00 H new ATOM 0 HG23 ILE B 113 10.240 5.935 1.856 1.00 15.00 H new ATOM 0 HD11 ILE B 113 9.342 5.856 -2.301 1.00 15.00 H new ATOM 0 HD12 ILE B 113 9.422 7.564 -1.810 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.564 6.386 -1.121 1.00 15.00 H new ATOM 611 N PRO B 114 6.443 4.756 1.997 1.00 15.00 N ATOM 612 CA PRO B 114 6.320 3.306 2.128 1.00 15.00 C ATOM 613 C PRO B 114 7.045 2.567 0.999 1.00 15.00 C ATOM 614 O PRO B 114 6.992 2.991 -0.157 1.00 15.00 O ATOM 615 CB PRO B 114 4.812 3.039 2.031 1.00 15.00 C ATOM 616 CG PRO B 114 4.149 4.374 2.026 1.00 15.00 C ATOM 617 CD PRO B 114 5.176 5.370 1.576 1.00 15.00 C ATOM 0 HA PRO B 114 6.765 2.955 3.059 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.573 2.483 1.124 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.469 2.438 2.873 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.290 4.376 1.355 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.778 4.624 3.020 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.142 5.525 0.498 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.025 6.343 2.043 1.00 15.00 H new ATOM 625 N PRO B 115 7.741 1.466 1.322 1.00 15.00 N ATOM 626 CA PRO B 115 8.362 0.585 0.318 1.00 15.00 C ATOM 627 C PRO B 115 7.375 0.084 -0.739 1.00 15.00 C ATOM 628 O PRO B 115 6.322 -0.450 -0.399 1.00 15.00 O ATOM 629 CB PRO B 115 8.838 -0.603 1.152 1.00 15.00 C ATOM 630 CG PRO B 115 9.067 -0.046 2.509 1.00 15.00 C ATOM 631 CD PRO B 115 8.017 1.008 2.698 1.00 15.00 C ATOM 0 HA PRO B 115 9.141 1.108 -0.236 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.092 -1.397 1.171 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.751 -1.034 0.742 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.984 -0.822 3.270 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.067 0.378 2.594 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.123 0.604 3.174 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.374 1.822 3.329 1.00 15.00 H new ATOM 639 N PRO B 116 7.671 0.300 -2.033 1.00 15.00 N ATOM 640 CA PRO B 116 7.008 -0.296 -3.132 1.00 15.00 C ATOM 641 C PRO B 116 6.842 -1.757 -3.048 1.00 15.00 C ATOM 642 O PRO B 116 7.267 -2.490 -2.156 1.00 15.00 O ATOM 643 CB PRO B 116 7.910 -0.006 -4.351 1.00 15.00 C ATOM 644 CG PRO B 116 9.129 0.531 -3.749 1.00 15.00 C ATOM 645 CD PRO B 116 8.593 1.239 -2.577 1.00 15.00 C ATOM 0 HA PRO B 116 6.000 0.115 -3.179 1.00 15.00 H new ATOM 0 HB2 PRO B 116 8.110 -0.910 -4.927 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.449 0.710 -5.031 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.828 -0.256 -3.468 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.659 1.201 -4.426 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.378 1.494 -1.865 1.00 15.00 H new ATOM 0 HD3 PRO B 116 8.102 2.171 -2.857 1.00 15.00 H new ATOM 653 N TYR B 117 6.254 -2.091 -4.092 1.00 15.00 N ATOM 654 CA TYR B 117 5.893 -3.458 -4.420 1.00 15.00 C ATOM 655 C TYR B 117 7.112 -4.211 -4.952 1.00 15.00 C ATOM 656 O TYR B 117 7.833 -3.713 -5.819 1.00 15.00 O ATOM 657 CB TYR B 117 4.749 -3.489 -5.441 1.00 15.00 C ATOM 658 CG TYR B 117 5.136 -3.098 -6.848 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.230 -1.766 -7.225 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.400 -4.072 -7.803 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.581 -1.416 -8.514 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.753 -3.731 -9.088 1.00 15.00 C ATOM 663 CZ TYR B 117 5.841 -2.405 -9.442 1.00 15.00 C ATOM 664 OH TYR B 117 6.194 -2.068 -10.727 1.00 15.00 O ATOM 0 H TYR B 117 5.977 -1.419 -4.807 1.00 15.00 H new ATOM 0 HA TYR B 117 5.547 -3.952 -3.512 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.329 -4.495 -5.462 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.959 -2.821 -5.099 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.026 -0.992 -6.500 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.327 -5.115 -7.532 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.652 -0.375 -8.794 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.960 -4.501 -9.816 1.00 15.00 H new ATOM 0 HH TYR B 117 6.343 -2.883 -11.250 1.00 15.00 H new ATOM 674 N VAL B 118 7.336 -5.405 -4.433 1.00 15.00 N ATOM 675 CA VAL B 118 8.451 -6.230 -4.874 1.00 15.00 C ATOM 676 C VAL B 118 7.939 -7.435 -5.650 1.00 15.00 C ATOM 677 O VAL B 118 8.710 -8.169 -6.266 1.00 15.00 O ATOM 678 CB VAL B 118 9.321 -6.708 -3.690 1.00 15.00 C ATOM 679 CG1 VAL B 118 9.988 -5.525 -3.007 1.00 15.00 C ATOM 680 CG2 VAL B 118 8.493 -7.505 -2.690 1.00 15.00 C ATOM 0 H VAL B 118 6.761 -5.827 -3.704 1.00 15.00 H new ATOM 0 HA VAL B 118 9.074 -5.612 -5.521 1.00 15.00 H new ATOM 0 HB VAL B 118 10.097 -7.364 -4.084 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.597 -5.881 -2.176 1.00 15.00 H new ATOM 0 HG12 VAL B 118 10.622 -5.002 -3.723 1.00 15.00 H new ATOM 0 HG13 VAL B 118 9.224 -4.843 -2.632 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.130 -7.829 -1.867 1.00 15.00 H new ATOM 0 HG22 VAL B 118 7.689 -6.879 -2.302 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.067 -8.378 -3.184 1.00 15.00 H new ATOM 690 N GLU B 119 6.628 -7.627 -5.605 1.00 15.00 N ATOM 691 CA GLU B 119 5.983 -8.726 -6.303 1.00 15.00 C ATOM 692 C GLU B 119 6.004 -8.492 -7.812 1.00 15.00 C ATOM 693 O GLU B 119 5.398 -7.538 -8.309 1.00 15.00 O ATOM 694 CB GLU B 119 4.541 -8.898 -5.819 1.00 15.00 C ATOM 695 CG GLU B 119 4.401 -8.977 -4.305 1.00 15.00 C ATOM 696 CD GLU B 119 4.127 -7.626 -3.669 1.00 15.00 C ATOM 697 OE1 GLU B 119 5.037 -6.772 -3.641 1.00 15.00 O ATOM 698 OE2 GLU B 119 2.992 -7.415 -3.193 1.00 15.00 O1- ATOM 0 H GLU B 119 5.986 -7.028 -5.086 1.00 15.00 H new ATOM 0 HA GLU B 119 6.537 -9.639 -6.084 1.00 15.00 H new ATOM 0 HB2 GLU B 119 3.944 -8.063 -6.186 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.126 -9.805 -6.260 1.00 15.00 H new ATOM 0 HG2 GLU B 119 3.591 -9.662 -4.055 1.00 15.00 H new ATOM 0 HG3 GLU B 119 5.314 -9.395 -3.881 1.00 15.00 H new