USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 354 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+ 164:sc= -0.026 (180deg=-0.216) USER MOD Single : A 21 HIS : no HE2:sc= 0.127 K(o=0.13,f=-0.53) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 32 HIS : no HE2:sc= -0.468 K(o=-0.47,f=-1) USER MOD Single : A 33 ASN : amide:sc= 0.954 K(o=0.95,f=-0.17) USER MOD Single : A 34 THR OG1 : rot -49:sc= 1.18 USER MOD Single : A 35 LYS NZ :NH3+ -134:sc= -0.265 (180deg=-1.11) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 37 THR OG1 : rot 37:sc= 0.842 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.257 USER MOD Single : A 45 LYS NZ :NH3+ -174:sc= 0.507 (180deg=0.218) USER MOD Single : B 112 THR OG1 : rot 32:sc= 0.155 USER MOD Single : B 117 TYR OH : rot 70:sc= 1.25 USER MOD Single : B 118 MET CE :methyl -163:sc= -0.0713 (180deg=-0.454) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 11.863 -6.423 0.246 1.00 15.00 N ATOM 2 CA PHE A 12 11.974 -5.333 1.237 1.00 15.00 C ATOM 3 C PHE A 12 10.878 -4.307 1.008 1.00 15.00 C ATOM 4 O PHE A 12 10.844 -3.640 -0.025 1.00 15.00 O ATOM 5 CB PHE A 12 13.350 -4.663 1.158 1.00 15.00 C ATOM 6 CG PHE A 12 13.502 -3.480 2.079 1.00 15.00 C ATOM 7 CD1 PHE A 12 13.311 -3.615 3.444 1.00 15.00 C ATOM 8 CD2 PHE A 12 13.840 -2.235 1.575 1.00 15.00 C ATOM 9 CE1 PHE A 12 13.452 -2.532 4.289 1.00 15.00 C ATOM 10 CE2 PHE A 12 13.982 -1.147 2.415 1.00 15.00 C ATOM 11 CZ PHE A 12 13.788 -1.295 3.773 1.00 15.00 C ATOM 0 HA PHE A 12 11.859 -5.761 2.233 1.00 15.00 H new ATOM 0 HB2 PHE A 12 14.117 -5.399 1.397 1.00 15.00 H new ATOM 0 HB3 PHE A 12 13.528 -4.339 0.133 1.00 15.00 H new ATOM 0 HD1 PHE A 12 13.048 -4.580 3.853 1.00 15.00 H new ATOM 0 HD2 PHE A 12 13.994 -2.113 0.513 1.00 15.00 H new ATOM 0 HE1 PHE A 12 13.300 -2.652 5.352 1.00 15.00 H new ATOM 0 HE2 PHE A 12 14.245 -0.181 2.009 1.00 15.00 H new ATOM 0 HZ PHE A 12 13.899 -0.446 4.431 1.00 15.00 H new ATOM 21 N LEU A 13 9.974 -4.199 1.965 1.00 15.00 N ATOM 22 CA LEU A 13 8.894 -3.234 1.890 1.00 15.00 C ATOM 23 C LEU A 13 8.997 -2.258 3.052 1.00 15.00 C ATOM 24 O LEU A 13 9.493 -2.619 4.118 1.00 15.00 O ATOM 25 CB LEU A 13 7.539 -3.951 1.899 1.00 15.00 C ATOM 26 CG LEU A 13 7.297 -4.860 0.689 1.00 15.00 C ATOM 27 CD1 LEU A 13 6.039 -5.689 0.876 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.194 -4.026 -0.580 1.00 15.00 C ATOM 0 H LEU A 13 9.968 -4.772 2.809 1.00 15.00 H new ATOM 0 HA LEU A 13 8.975 -2.676 0.957 1.00 15.00 H new ATOM 0 HB2 LEU A 13 7.463 -4.548 2.808 1.00 15.00 H new ATOM 0 HB3 LEU A 13 6.746 -3.204 1.941 1.00 15.00 H new ATOM 0 HG LEU A 13 8.143 -5.542 0.599 1.00 15.00 H new ATOM 0 HD11 LEU A 13 5.890 -6.325 0.004 1.00 15.00 H new ATOM 0 HD12 LEU A 13 6.142 -6.311 1.765 1.00 15.00 H new ATOM 0 HD13 LEU A 13 5.181 -5.027 0.993 1.00 15.00 H new ATOM 0 HD21 LEU A 13 7.022 -4.682 -1.433 1.00 15.00 H new ATOM 0 HD22 LEU A 13 6.364 -3.325 -0.488 1.00 15.00 H new ATOM 0 HD23 LEU A 13 8.122 -3.473 -0.728 1.00 15.00 H new ATOM 40 N PRO A 14 8.516 -1.018 2.840 1.00 15.00 N ATOM 41 CA PRO A 14 8.579 0.089 3.801 1.00 15.00 C ATOM 42 C PRO A 14 8.494 -0.350 5.266 1.00 15.00 C ATOM 43 O PRO A 14 9.498 -0.327 5.979 1.00 15.00 O ATOM 44 CB PRO A 14 7.360 0.950 3.417 1.00 15.00 C ATOM 45 CG PRO A 14 6.809 0.360 2.149 1.00 15.00 C ATOM 46 CD PRO A 14 7.847 -0.581 1.619 1.00 15.00 C ATOM 0 HA PRO A 14 9.536 0.608 3.745 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.611 0.938 4.209 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.650 1.990 3.268 1.00 15.00 H new ATOM 0 HG2 PRO A 14 5.874 -0.166 2.342 1.00 15.00 H new ATOM 0 HG3 PRO A 14 6.590 1.142 1.422 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.402 -1.416 1.077 1.00 15.00 H new ATOM 0 HD3 PRO A 14 8.534 -0.086 0.933 1.00 15.00 H new ATOM 54 N LYS A 15 7.311 -0.798 5.691 1.00 15.00 N ATOM 55 CA LYS A 15 7.075 -1.185 7.077 1.00 15.00 C ATOM 56 C LYS A 15 5.625 -1.619 7.263 1.00 15.00 C ATOM 57 O LYS A 15 4.709 -0.801 7.311 1.00 15.00 O ATOM 58 CB LYS A 15 7.419 -0.046 8.053 1.00 15.00 C ATOM 59 CG LYS A 15 6.585 1.211 7.866 1.00 15.00 C ATOM 60 CD LYS A 15 6.974 2.281 8.863 1.00 15.00 C ATOM 61 CE LYS A 15 6.005 3.454 8.829 1.00 15.00 C ATOM 62 NZ LYS A 15 4.662 3.077 9.351 1.00 15.00 N1+ ATOM 0 H LYS A 15 6.496 -0.901 5.086 1.00 15.00 H new ATOM 0 HA LYS A 15 7.733 -2.024 7.303 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.289 -0.406 9.074 1.00 15.00 H new ATOM 0 HB3 LYS A 15 8.472 0.210 7.937 1.00 15.00 H new ATOM 0 HG2 LYS A 15 6.716 1.590 6.852 1.00 15.00 H new ATOM 0 HG3 LYS A 15 5.528 0.970 7.982 1.00 15.00 H new ATOM 0 HD2 LYS A 15 6.996 1.855 9.866 1.00 15.00 H new ATOM 0 HD3 LYS A 15 7.982 2.634 8.645 1.00 15.00 H new ATOM 0 HE2 LYS A 15 6.408 4.276 9.421 1.00 15.00 H new ATOM 0 HE3 LYS A 15 5.909 3.816 7.806 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 4.119 3.938 9.567 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 4.155 2.519 8.635 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 4.772 2.511 10.216 1.00 15.00 H new ATOM 76 N GLY A 16 5.417 -2.912 7.326 1.00 15.00 N ATOM 77 CA GLY A 16 4.075 -3.431 7.502 1.00 15.00 C ATOM 78 C GLY A 16 3.182 -3.217 6.291 1.00 15.00 C ATOM 79 O GLY A 16 1.956 -3.285 6.404 1.00 15.00 O ATOM 0 H GLY A 16 6.148 -3.620 7.259 1.00 15.00 H new ATOM 0 HA2 GLY A 16 4.131 -4.498 7.719 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.619 -2.953 8.369 1.00 15.00 H new ATOM 83 N TRP A 17 3.785 -2.951 5.139 1.00 15.00 N ATOM 84 CA TRP A 17 3.022 -2.760 3.913 1.00 15.00 C ATOM 85 C TRP A 17 2.969 -4.061 3.130 1.00 15.00 C ATOM 86 O TRP A 17 3.987 -4.720 2.932 1.00 15.00 O ATOM 87 CB TRP A 17 3.627 -1.654 3.035 1.00 15.00 C ATOM 88 CG TRP A 17 3.546 -0.273 3.620 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.406 0.262 4.527 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.580 0.761 3.323 1.00 15.00 C ATOM 91 NE1 TRP A 17 4.056 1.555 4.815 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.940 1.885 4.095 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.448 0.862 2.488 1.00 15.00 C ATOM 94 CZ2 TRP A 17 2.227 3.082 4.056 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.749 2.048 2.458 1.00 15.00 C ATOM 96 CH2 TRP A 17 1.140 3.145 3.232 1.00 15.00 C ATOM 0 H TRP A 17 4.795 -2.863 5.028 1.00 15.00 H new ATOM 0 HA TRP A 17 2.014 -2.455 4.193 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.673 -1.892 2.844 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.119 -1.656 2.071 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.247 -0.259 4.960 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.548 2.172 5.462 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.135 0.024 1.883 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.524 3.929 4.656 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.120 2.133 1.823 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.570 4.061 3.177 1.00 15.00 H new ATOM 107 N GLU A 18 1.777 -4.421 2.706 1.00 15.00 N ATOM 108 CA GLU A 18 1.555 -5.591 1.880 1.00 15.00 C ATOM 109 C GLU A 18 1.267 -5.134 0.454 1.00 15.00 C ATOM 110 O GLU A 18 0.598 -4.120 0.254 1.00 15.00 O ATOM 111 CB GLU A 18 0.370 -6.380 2.445 1.00 15.00 C ATOM 112 CG GLU A 18 0.062 -7.666 1.712 1.00 15.00 C ATOM 113 CD GLU A 18 1.199 -8.659 1.793 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.490 -9.147 2.907 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 1.811 -8.952 0.751 1.00 15.00 O ATOM 0 H GLU A 18 0.925 -3.905 2.927 1.00 15.00 H new ATOM 0 HA GLU A 18 2.435 -6.234 1.876 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.571 -6.613 3.491 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.515 -5.745 2.424 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.839 -8.114 2.131 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.150 -7.444 0.666 1.00 15.00 H new ATOM 122 N VAL A 19 1.767 -5.858 -0.530 1.00 15.00 N ATOM 123 CA VAL A 19 1.529 -5.490 -1.915 1.00 15.00 C ATOM 124 C VAL A 19 0.439 -6.358 -2.536 1.00 15.00 C ATOM 125 O VAL A 19 0.678 -7.496 -2.941 1.00 15.00 O ATOM 126 CB VAL A 19 2.814 -5.556 -2.775 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.702 -4.360 -2.489 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.585 -6.846 -2.533 1.00 15.00 C ATOM 0 H VAL A 19 2.335 -6.695 -0.400 1.00 15.00 H new ATOM 0 HA VAL A 19 1.194 -4.453 -1.904 1.00 15.00 H new ATOM 0 HB VAL A 19 2.511 -5.537 -3.822 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.602 -4.420 -3.101 1.00 15.00 H new ATOM 0 HG12 VAL A 19 3.163 -3.442 -2.725 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.980 -4.357 -1.435 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.481 -6.856 -3.154 1.00 15.00 H new ATOM 0 HG22 VAL A 19 3.871 -6.908 -1.483 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.956 -7.699 -2.789 1.00 15.00 H new ATOM 138 N ARG A 20 -0.772 -5.823 -2.587 1.00 15.00 N ATOM 139 CA ARG A 20 -1.872 -6.528 -3.220 1.00 15.00 C ATOM 140 C ARG A 20 -1.947 -6.100 -4.680 1.00 15.00 C ATOM 141 O ARG A 20 -2.121 -4.919 -4.983 1.00 15.00 O ATOM 142 CB ARG A 20 -3.199 -6.247 -2.505 1.00 15.00 C ATOM 143 CG ARG A 20 -4.282 -7.264 -2.837 1.00 15.00 C ATOM 144 CD ARG A 20 -5.671 -6.796 -2.420 1.00 15.00 C ATOM 145 NE ARG A 20 -5.814 -6.602 -0.973 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.974 -6.280 -0.389 1.00 15.00 C ATOM 147 NH1 ARG A 20 -8.072 -6.148 -1.126 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -7.047 -6.104 0.925 1.00 15.00 N ATOM 0 H ARG A 20 -1.015 -4.911 -2.201 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.695 -7.602 -3.157 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -3.031 -6.242 -1.428 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -3.548 -5.251 -2.777 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.275 -7.460 -3.909 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -4.055 -8.207 -2.339 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.898 -5.859 -2.928 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -6.407 -7.526 -2.755 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.990 -6.718 -0.384 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -8.029 -6.292 -2.135 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -8.957 -5.903 -0.683 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -6.213 -6.214 1.501 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -7.937 -5.859 1.358 1.00 15.00 H new ATOM 162 N HIS A 21 -1.785 -7.051 -5.582 1.00 15.00 N ATOM 163 CA HIS A 21 -1.707 -6.735 -6.996 1.00 15.00 C ATOM 164 C HIS A 21 -3.089 -6.753 -7.635 1.00 15.00 C ATOM 165 O HIS A 21 -3.750 -7.791 -7.689 1.00 15.00 O ATOM 166 CB HIS A 21 -0.782 -7.720 -7.715 1.00 15.00 C ATOM 167 CG HIS A 21 -0.055 -7.115 -8.876 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.601 -6.990 -10.138 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.190 -6.593 -8.956 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.278 -6.416 -10.937 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.370 -6.166 -10.245 1.00 15.00 N ATOM 0 H HIS A 21 -1.705 -8.044 -5.362 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.296 -5.730 -7.094 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.054 -8.109 -7.003 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.369 -8.568 -8.066 1.00 15.00 H new ATOM 0 HD1 HIS A 21 -1.536 -7.293 -10.410 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.909 -6.525 -8.153 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.127 -6.189 -11.982 1.00 15.00 H new ATOM 180 N ALA A 22 -3.519 -5.590 -8.100 1.00 15.00 N ATOM 181 CA ALA A 22 -4.782 -5.455 -8.818 1.00 15.00 C ATOM 182 C ALA A 22 -4.617 -5.962 -10.256 1.00 15.00 C ATOM 183 O ALA A 22 -3.511 -6.349 -10.644 1.00 15.00 O ATOM 184 CB ALA A 22 -5.218 -3.992 -8.797 1.00 15.00 C ATOM 0 H ALA A 22 -3.006 -4.715 -7.992 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.553 -6.055 -8.334 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.161 -3.886 -9.332 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.348 -3.666 -7.765 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.457 -3.378 -9.279 1.00 15.00 H new ATOM 190 N PRO A 23 -5.700 -5.993 -11.066 1.00 15.00 N ATOM 191 CA PRO A 23 -5.600 -6.321 -12.497 1.00 15.00 C ATOM 192 C PRO A 23 -4.710 -5.330 -13.244 1.00 15.00 C ATOM 193 O PRO A 23 -4.256 -5.593 -14.362 1.00 15.00 O ATOM 194 CB PRO A 23 -7.043 -6.235 -13.001 1.00 15.00 C ATOM 195 CG PRO A 23 -7.885 -6.389 -11.780 1.00 15.00 C ATOM 196 CD PRO A 23 -7.100 -5.768 -10.658 1.00 15.00 C ATOM 0 HA PRO A 23 -5.149 -7.300 -12.660 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -7.233 -5.282 -13.494 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.255 -7.018 -13.729 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -8.848 -5.893 -11.904 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.091 -7.440 -11.578 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.323 -4.707 -10.549 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.322 -6.240 -9.701 1.00 15.00 H new ATOM 204 N ASN A 24 -4.504 -4.177 -12.623 1.00 15.00 N ATOM 205 CA ASN A 24 -3.557 -3.178 -13.096 1.00 15.00 C ATOM 206 C ASN A 24 -2.146 -3.735 -13.046 1.00 15.00 C ATOM 207 O ASN A 24 -1.821 -4.526 -12.158 1.00 15.00 O ATOM 208 CB ASN A 24 -3.649 -1.930 -12.211 1.00 15.00 C ATOM 209 CG ASN A 24 -4.986 -1.223 -12.336 1.00 15.00 C ATOM 210 OD1 ASN A 24 -5.955 -1.584 -11.670 1.00 15.00 O ATOM 211 ND2 ASN A 24 -5.040 -0.196 -13.172 1.00 15.00 N ATOM 0 H ASN A 24 -4.994 -3.907 -11.770 1.00 15.00 H new ATOM 0 HA ASN A 24 -3.798 -2.915 -14.126 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -3.488 -2.214 -11.171 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -2.850 -1.239 -12.480 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -5.909 0.327 -13.281 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -4.213 0.071 -13.706 1.00 15.00 H new ATOM 218 N GLY A 25 -1.303 -3.327 -13.987 1.00 15.00 N ATOM 219 CA GLY A 25 0.118 -3.630 -13.894 1.00 15.00 C ATOM 220 C GLY A 25 0.764 -2.804 -12.797 1.00 15.00 C ATOM 221 O GLY A 25 1.814 -2.190 -12.985 1.00 15.00 O ATOM 0 H GLY A 25 -1.574 -2.793 -14.812 1.00 15.00 H new ATOM 0 HA2 GLY A 25 0.257 -4.691 -13.689 1.00 15.00 H new ATOM 0 HA3 GLY A 25 0.604 -3.423 -14.848 1.00 15.00 H new ATOM 225 N ARG A 26 0.113 -2.813 -11.646 1.00 15.00 N ATOM 226 CA ARG A 26 0.428 -1.935 -10.549 1.00 15.00 C ATOM 227 C ARG A 26 -0.002 -2.575 -9.236 1.00 15.00 C ATOM 228 O ARG A 26 -1.170 -2.937 -9.070 1.00 15.00 O ATOM 229 CB ARG A 26 -0.324 -0.616 -10.732 1.00 15.00 C ATOM 230 CG ARG A 26 -0.064 0.397 -9.644 1.00 15.00 C ATOM 231 CD ARG A 26 1.326 0.978 -9.754 1.00 15.00 C ATOM 232 NE ARG A 26 1.479 2.180 -8.940 1.00 15.00 N ATOM 233 CZ ARG A 26 2.333 3.167 -9.224 1.00 15.00 C ATOM 234 NH1 ARG A 26 3.161 3.061 -10.258 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 2.372 4.253 -8.468 1.00 15.00 N ATOM 0 H ARG A 26 -0.663 -3.446 -11.452 1.00 15.00 H new ATOM 0 HA ARG A 26 1.503 -1.754 -10.528 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.046 -0.182 -11.692 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.393 -0.822 -10.773 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.801 1.198 -9.706 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -0.187 -0.074 -8.669 1.00 15.00 H new ATOM 0 HD2 ARG A 26 2.057 0.232 -9.441 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.539 1.216 -10.796 1.00 15.00 H new ATOM 0 HE ARG A 26 0.900 2.272 -8.105 1.00 15.00 H new ATOM 0 HH11 ARG A 26 3.146 2.223 -10.839 1.00 15.00 H new ATOM 0 HH12 ARG A 26 3.811 3.818 -10.470 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.748 4.338 -7.665 1.00 15.00 H new ATOM 0 HH22 ARG A 26 3.026 5.004 -8.688 1.00 15.00 H new ATOM 249 N PRO A 27 0.924 -2.756 -8.293 1.00 15.00 N ATOM 250 CA PRO A 27 0.591 -3.188 -6.950 1.00 15.00 C ATOM 251 C PRO A 27 0.315 -1.996 -6.043 1.00 15.00 C ATOM 252 O PRO A 27 1.139 -1.085 -5.942 1.00 15.00 O ATOM 253 CB PRO A 27 1.855 -3.929 -6.488 1.00 15.00 C ATOM 254 CG PRO A 27 2.918 -3.643 -7.511 1.00 15.00 C ATOM 255 CD PRO A 27 2.371 -2.602 -8.452 1.00 15.00 C ATOM 0 HA PRO A 27 -0.307 -3.805 -6.919 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.165 -3.587 -5.501 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.670 -5.000 -6.411 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.828 -3.284 -7.029 1.00 15.00 H new ATOM 0 HG3 PRO A 27 3.182 -4.550 -8.054 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.704 -1.599 -8.184 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.687 -2.779 -9.480 1.00 15.00 H new ATOM 263 N PHE A 28 -0.843 -1.981 -5.400 1.00 15.00 N ATOM 264 CA PHE A 28 -1.141 -0.915 -4.464 1.00 15.00 C ATOM 265 C PHE A 28 -0.661 -1.323 -3.072 1.00 15.00 C ATOM 266 O PHE A 28 -0.877 -2.456 -2.628 1.00 15.00 O ATOM 267 CB PHE A 28 -2.635 -0.539 -4.464 1.00 15.00 C ATOM 268 CG PHE A 28 -3.596 -1.641 -4.108 1.00 15.00 C ATOM 269 CD1 PHE A 28 -4.134 -2.456 -5.092 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.984 -1.843 -2.794 1.00 15.00 C ATOM 271 CE1 PHE A 28 -5.035 -3.453 -4.769 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.885 -2.835 -2.465 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.410 -3.641 -3.453 1.00 15.00 C ATOM 0 H PHE A 28 -1.577 -2.681 -5.507 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.608 -0.017 -4.778 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.782 0.283 -3.764 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.894 -0.164 -5.454 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.846 -2.310 -6.123 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.576 -1.215 -2.016 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.445 -4.084 -5.544 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.178 -2.980 -1.436 1.00 15.00 H new ATOM 0 HZ PHE A 28 -6.114 -4.419 -3.198 1.00 15.00 H new ATOM 283 N PHE A 29 -0.010 -0.393 -2.397 1.00 15.00 N ATOM 284 CA PHE A 29 0.664 -0.665 -1.137 1.00 15.00 C ATOM 285 C PHE A 29 -0.280 -0.449 0.022 1.00 15.00 C ATOM 286 O PHE A 29 -0.993 0.558 0.065 1.00 15.00 O ATOM 287 CB PHE A 29 1.863 0.270 -1.003 1.00 15.00 C ATOM 288 CG PHE A 29 2.788 0.185 -2.177 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.797 -0.760 -2.213 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.624 1.035 -3.258 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.631 -0.858 -3.308 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.459 0.944 -4.355 1.00 15.00 C ATOM 293 CZ PHE A 29 4.463 -0.006 -4.380 1.00 15.00 C ATOM 0 H PHE A 29 0.067 0.576 -2.707 1.00 15.00 H new ATOM 0 HA PHE A 29 0.997 -1.703 -1.125 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.510 1.296 -0.896 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.411 0.025 -0.093 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.934 -1.428 -1.376 1.00 15.00 H new ATOM 0 HD2 PHE A 29 1.837 1.775 -3.243 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.415 -1.601 -3.326 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.328 1.614 -5.192 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.115 -0.081 -5.238 1.00 15.00 H new ATOM 303 N ILE A 30 -0.291 -1.373 0.973 1.00 15.00 N ATOM 304 CA ILE A 30 -1.202 -1.244 2.090 1.00 15.00 C ATOM 305 C ILE A 30 -0.534 -1.428 3.451 1.00 15.00 C ATOM 306 O ILE A 30 0.111 -2.433 3.722 1.00 15.00 O ATOM 307 CB ILE A 30 -2.406 -2.208 1.955 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.927 -3.654 1.869 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.263 -1.855 0.750 1.00 15.00 C ATOM 310 CD1 ILE A 30 -3.024 -4.651 1.568 1.00 15.00 C ATOM 0 H ILE A 30 0.307 -2.199 0.991 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.560 -0.215 2.050 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.024 -2.099 2.846 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.162 -3.727 1.096 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.453 -3.925 2.812 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.100 -2.550 0.683 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.643 -0.839 0.859 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.662 -1.922 -0.157 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.601 -5.655 1.524 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.779 -4.610 2.353 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.484 -4.408 0.610 1.00 15.00 H new ATOM 322 N ASP A 31 -0.723 -0.432 4.301 1.00 15.00 N ATOM 323 CA ASP A 31 -0.133 -0.393 5.630 1.00 15.00 C ATOM 324 C ASP A 31 -1.052 -1.047 6.648 1.00 15.00 C ATOM 325 O ASP A 31 -2.174 -0.581 6.882 1.00 15.00 O ATOM 326 CB ASP A 31 0.135 1.058 6.034 1.00 15.00 C ATOM 327 CG ASP A 31 0.562 1.199 7.480 1.00 15.00 C ATOM 328 OD1 ASP A 31 -0.321 1.276 8.356 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 1.779 1.239 7.750 1.00 15.00 O ATOM 0 H ASP A 31 -1.298 0.383 4.085 1.00 15.00 H new ATOM 0 HA ASP A 31 0.806 -0.945 5.607 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.911 1.472 5.390 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.766 1.648 5.867 1.00 15.00 H new ATOM 334 N HIS A 32 -0.560 -2.109 7.267 1.00 15.00 N ATOM 335 CA HIS A 32 -1.339 -2.865 8.240 1.00 15.00 C ATOM 336 C HIS A 32 -1.142 -2.313 9.648 1.00 15.00 C ATOM 337 O HIS A 32 -1.512 -2.957 10.630 1.00 15.00 O ATOM 338 CB HIS A 32 -0.945 -4.346 8.200 1.00 15.00 C ATOM 339 CG HIS A 32 -1.383 -5.055 6.953 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.278 -6.104 6.956 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.053 -4.852 5.657 1.00 15.00 C ATOM 342 CE1 HIS A 32 -2.476 -6.509 5.715 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.749 -5.767 4.905 1.00 15.00 N ATOM 0 H HIS A 32 0.381 -2.470 7.112 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.392 -2.767 7.977 1.00 15.00 H new ATOM 0 HB2 HIS A 32 0.138 -4.427 8.291 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -1.376 -4.851 9.064 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -2.717 -6.504 7.785 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.367 -4.107 5.282 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.127 -7.316 5.413 1.00 15.00 H new ATOM 352 N ASN A 33 -0.589 -1.112 9.748 1.00 15.00 N ATOM 353 CA ASN A 33 -0.341 -0.504 11.048 1.00 15.00 C ATOM 354 C ASN A 33 -1.472 0.445 11.429 1.00 15.00 C ATOM 355 O ASN A 33 -1.870 0.512 12.590 1.00 15.00 O ATOM 356 CB ASN A 33 0.997 0.255 11.077 1.00 15.00 C ATOM 357 CG ASN A 33 2.192 -0.623 10.748 1.00 15.00 C ATOM 358 OD1 ASN A 33 2.729 -1.313 11.613 1.00 15.00 O ATOM 359 ND2 ASN A 33 2.642 -0.573 9.504 1.00 15.00 N ATOM 0 H ASN A 33 -0.305 -0.543 8.951 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.292 -1.316 11.773 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.954 1.080 10.366 1.00 15.00 H new ATOM 0 HB3 ASN A 33 1.137 0.693 12.065 1.00 15.00 H new ATOM 0 HD21 ASN A 33 3.461 -1.119 9.236 1.00 15.00 H new ATOM 0 HD22 ASN A 33 2.170 0.011 8.814 1.00 15.00 H new ATOM 366 N THR A 34 -1.978 1.195 10.455 1.00 15.00 N ATOM 367 CA THR A 34 -3.022 2.174 10.729 1.00 15.00 C ATOM 368 C THR A 34 -4.057 2.253 9.597 1.00 15.00 C ATOM 369 O THR A 34 -4.706 3.289 9.410 1.00 15.00 O ATOM 370 CB THR A 34 -2.404 3.572 10.986 1.00 15.00 C ATOM 371 OG1 THR A 34 -3.431 4.526 11.295 1.00 15.00 O ATOM 372 CG2 THR A 34 -1.605 4.054 9.780 1.00 15.00 C ATOM 0 H THR A 34 -1.685 1.144 9.479 1.00 15.00 H new ATOM 0 HA THR A 34 -3.544 1.841 11.626 1.00 15.00 H new ATOM 0 HB THR A 34 -1.727 3.482 11.836 1.00 15.00 H new ATOM 0 HG1 THR A 34 -4.149 4.460 10.632 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.184 5.037 9.992 1.00 15.00 H new ATOM 0 HG22 THR A 34 -0.798 3.351 9.574 1.00 15.00 H new ATOM 0 HG23 THR A 34 -2.261 4.119 8.912 1.00 15.00 H new ATOM 380 N LYS A 35 -4.244 1.145 8.874 1.00 15.00 N ATOM 381 CA LYS A 35 -5.239 1.063 7.806 1.00 15.00 C ATOM 382 C LYS A 35 -5.088 2.225 6.819 1.00 15.00 C ATOM 383 O LYS A 35 -5.879 3.165 6.835 1.00 15.00 O ATOM 384 CB LYS A 35 -6.656 1.073 8.397 1.00 15.00 C ATOM 385 CG LYS A 35 -6.764 0.374 9.746 1.00 15.00 C ATOM 386 CD LYS A 35 -6.831 -1.137 9.614 1.00 15.00 C ATOM 387 CE LYS A 35 -8.248 -1.608 9.329 1.00 15.00 C ATOM 388 NZ LYS A 35 -9.201 -1.153 10.378 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.712 0.286 9.013 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.075 0.128 7.270 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -6.987 2.106 8.506 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.336 0.593 7.694 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -5.906 0.644 10.361 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.653 0.730 10.266 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -6.170 -1.463 8.811 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.470 -1.600 10.532 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.568 -1.231 8.358 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -8.265 -2.696 9.269 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -9.811 -1.947 10.661 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -8.670 -0.812 11.205 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -9.789 -0.382 10.002 1.00 15.00 H new ATOM 402 N THR A 36 -4.045 2.190 6.002 1.00 15.00 N ATOM 403 CA THR A 36 -3.814 3.244 5.013 1.00 15.00 C ATOM 404 C THR A 36 -3.195 2.655 3.745 1.00 15.00 C ATOM 405 O THR A 36 -2.355 1.772 3.827 1.00 15.00 O ATOM 406 CB THR A 36 -2.891 4.346 5.586 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.403 4.799 6.850 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.786 5.528 4.633 1.00 15.00 C ATOM 0 H THR A 36 -3.345 1.448 6.001 1.00 15.00 H new ATOM 0 HA THR A 36 -4.776 3.693 4.766 1.00 15.00 H new ATOM 0 HB THR A 36 -1.897 3.919 5.717 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.815 5.495 7.210 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.131 6.285 5.064 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.376 5.192 3.681 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.776 5.954 4.471 1.00 15.00 H new ATOM 416 N THR A 37 -3.618 3.126 2.579 1.00 15.00 N ATOM 417 CA THR A 37 -3.125 2.573 1.323 1.00 15.00 C ATOM 418 C THR A 37 -2.665 3.676 0.372 1.00 15.00 C ATOM 419 O THR A 37 -3.184 4.792 0.401 1.00 15.00 O ATOM 420 CB THR A 37 -4.202 1.705 0.630 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.688 1.144 -0.585 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.454 2.517 0.327 1.00 15.00 C ATOM 0 H THR A 37 -4.295 3.882 2.476 1.00 15.00 H new ATOM 0 HA THR A 37 -2.270 1.943 1.567 1.00 15.00 H new ATOM 0 HB THR A 37 -4.468 0.900 1.315 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.745 0.906 -0.462 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.192 1.880 -0.160 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.868 2.907 1.257 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.199 3.346 -0.333 1.00 15.00 H new ATOM 430 N THR A 38 -1.664 3.362 -0.442 1.00 15.00 N ATOM 431 CA THR A 38 -1.162 4.285 -1.444 1.00 15.00 C ATOM 432 C THR A 38 -0.615 3.526 -2.643 1.00 15.00 C ATOM 433 O THR A 38 -0.152 2.394 -2.512 1.00 15.00 O ATOM 434 CB THR A 38 -0.075 5.222 -0.868 1.00 15.00 C ATOM 435 OG1 THR A 38 0.405 6.111 -1.888 1.00 15.00 O ATOM 436 CG2 THR A 38 1.089 4.426 -0.294 1.00 15.00 C ATOM 0 H THR A 38 -1.181 2.464 -0.424 1.00 15.00 H new ATOM 0 HA THR A 38 -2.000 4.903 -1.765 1.00 15.00 H new ATOM 0 HB THR A 38 -0.526 5.803 -0.063 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.091 6.701 -1.512 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.838 5.111 0.104 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.728 3.779 0.506 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.536 3.817 -1.080 1.00 15.00 H new ATOM 444 N TRP A 39 -0.696 4.134 -3.814 1.00 15.00 N ATOM 445 CA TRP A 39 -0.150 3.528 -5.014 1.00 15.00 C ATOM 446 C TRP A 39 1.315 3.898 -5.165 1.00 15.00 C ATOM 447 O TRP A 39 2.030 3.319 -5.977 1.00 15.00 O ATOM 448 CB TRP A 39 -0.930 3.966 -6.253 1.00 15.00 C ATOM 449 CG TRP A 39 -2.340 3.460 -6.283 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.432 4.032 -5.695 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.810 2.277 -6.942 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.553 3.281 -5.952 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.198 2.199 -6.713 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.198 1.275 -7.705 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -4.979 1.163 -7.217 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -2.976 0.251 -8.205 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.354 0.199 -7.961 1.00 15.00 C ATOM 0 H TRP A 39 -1.133 5.044 -3.958 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.239 2.446 -4.919 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.942 5.055 -6.298 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.408 3.616 -7.144 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.416 4.942 -5.113 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.497 3.494 -5.629 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.136 1.303 -7.899 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.041 1.121 -7.028 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.513 -0.525 -8.796 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -4.934 -0.616 -8.367 1.00 15.00 H new ATOM 468 N GLU A 40 1.747 4.876 -4.385 1.00 15.00 N ATOM 469 CA GLU A 40 3.129 5.327 -4.412 1.00 15.00 C ATOM 470 C GLU A 40 3.945 4.534 -3.410 1.00 15.00 C ATOM 471 O GLU A 40 3.585 4.464 -2.236 1.00 15.00 O ATOM 472 CB GLU A 40 3.215 6.825 -4.091 1.00 15.00 C ATOM 473 CG GLU A 40 2.818 7.738 -5.245 1.00 15.00 C ATOM 474 CD GLU A 40 1.425 7.461 -5.773 1.00 15.00 C ATOM 475 OE1 GLU A 40 0.443 7.888 -5.128 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 1.308 6.810 -6.833 1.00 15.00 O ATOM 0 H GLU A 40 1.156 5.376 -3.721 1.00 15.00 H new ATOM 0 HA GLU A 40 3.530 5.166 -5.413 1.00 15.00 H new ATOM 0 HB2 GLU A 40 2.573 7.039 -3.237 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.235 7.062 -3.790 1.00 15.00 H new ATOM 0 HG2 GLU A 40 2.875 8.775 -4.915 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.537 7.621 -6.056 1.00 15.00 H new ATOM 483 N ASP A 41 5.031 3.936 -3.878 1.00 15.00 N ATOM 484 CA ASP A 41 5.882 3.115 -3.021 1.00 15.00 C ATOM 485 C ASP A 41 6.412 3.940 -1.853 1.00 15.00 C ATOM 486 O ASP A 41 7.161 4.900 -2.051 1.00 15.00 O ATOM 487 CB ASP A 41 7.049 2.530 -3.818 1.00 15.00 C ATOM 488 CG ASP A 41 7.795 1.442 -3.062 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.114 1.639 -1.874 1.00 15.00 O ATOM 490 OD2 ASP A 41 8.076 0.387 -3.669 1.00 15.00 O1- ATOM 0 H ASP A 41 5.346 4.002 -4.846 1.00 15.00 H new ATOM 0 HA ASP A 41 5.281 2.294 -2.631 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.673 2.121 -4.756 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.744 3.329 -4.074 1.00 15.00 H new ATOM 495 N PRO A 42 6.013 3.584 -0.621 1.00 15.00 N ATOM 496 CA PRO A 42 6.425 4.300 0.591 1.00 15.00 C ATOM 497 C PRO A 42 7.941 4.310 0.817 1.00 15.00 C ATOM 498 O PRO A 42 8.429 5.001 1.706 1.00 15.00 O ATOM 499 CB PRO A 42 5.711 3.554 1.718 1.00 15.00 C ATOM 500 CG PRO A 42 4.581 2.848 1.051 1.00 15.00 C ATOM 501 CD PRO A 42 5.084 2.481 -0.312 1.00 15.00 C ATOM 0 HA PRO A 42 6.162 5.356 0.527 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.380 2.850 2.213 1.00 15.00 H new ATOM 0 HB3 PRO A 42 5.351 4.243 2.482 1.00 15.00 H new ATOM 0 HG2 PRO A 42 4.287 1.961 1.612 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.702 3.489 0.985 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.588 1.515 -0.311 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.274 2.417 -1.039 1.00 15.00 H new ATOM 509 N ARG A 43 8.690 3.530 0.043 1.00 15.00 N ATOM 510 CA ARG A 43 10.147 3.570 0.135 1.00 15.00 C ATOM 511 C ARG A 43 10.684 4.860 -0.470 1.00 15.00 C ATOM 512 O ARG A 43 11.821 5.255 -0.205 1.00 15.00 O ATOM 513 CB ARG A 43 10.790 2.366 -0.555 1.00 15.00 C ATOM 514 CG ARG A 43 10.524 1.046 0.145 1.00 15.00 C ATOM 515 CD ARG A 43 11.114 -0.119 -0.630 1.00 15.00 C ATOM 516 NE ARG A 43 12.572 -0.035 -0.741 1.00 15.00 N ATOM 517 CZ ARG A 43 13.298 -0.793 -1.566 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.697 -1.648 -2.385 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 14.621 -0.689 -1.580 1.00 15.00 N ATOM 0 H ARG A 43 8.321 2.873 -0.644 1.00 15.00 H new ATOM 0 HA ARG A 43 10.408 3.532 1.193 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.420 2.305 -1.578 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.867 2.525 -0.614 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.950 1.071 1.148 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.450 0.903 0.259 1.00 15.00 H new ATOM 0 HD2 ARG A 43 10.843 -1.053 -0.138 1.00 15.00 H new ATOM 0 HD3 ARG A 43 10.677 -0.146 -1.628 1.00 15.00 H new ATOM 0 HE ARG A 43 13.061 0.641 -0.154 1.00 15.00 H new ATOM 0 HH11 ARG A 43 11.680 -1.726 -2.384 1.00 15.00 H new ATOM 0 HH12 ARG A 43 13.252 -2.227 -3.015 1.00 15.00 H new ATOM 0 HH21 ARG A 43 15.087 -0.028 -0.959 1.00 15.00 H new ATOM 0 HH22 ARG A 43 15.172 -1.270 -2.212 1.00 15.00 H new ATOM 533 N LEU A 44 9.876 5.499 -1.310 1.00 15.00 N ATOM 534 CA LEU A 44 10.242 6.783 -1.896 1.00 15.00 C ATOM 535 C LEU A 44 9.997 7.918 -0.905 1.00 15.00 C ATOM 536 O LEU A 44 10.465 9.042 -1.105 1.00 15.00 O ATOM 537 CB LEU A 44 9.476 7.040 -3.201 1.00 15.00 C ATOM 538 CG LEU A 44 10.026 6.339 -4.452 1.00 15.00 C ATOM 539 CD1 LEU A 44 11.475 6.738 -4.696 1.00 15.00 C ATOM 540 CD2 LEU A 44 9.898 4.824 -4.340 1.00 15.00 C ATOM 0 H LEU A 44 8.963 5.148 -1.600 1.00 15.00 H new ATOM 0 HA LEU A 44 11.306 6.748 -2.131 1.00 15.00 H new ATOM 0 HB2 LEU A 44 8.441 6.729 -3.059 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.463 8.114 -3.386 1.00 15.00 H new ATOM 0 HG LEU A 44 9.429 6.662 -5.305 1.00 15.00 H new ATOM 0 HD11 LEU A 44 11.847 6.231 -5.586 1.00 15.00 H new ATOM 0 HD12 LEU A 44 11.536 7.817 -4.840 1.00 15.00 H new ATOM 0 HD13 LEU A 44 12.081 6.452 -3.836 1.00 15.00 H new ATOM 0 HD21 LEU A 44 10.296 4.358 -5.241 1.00 15.00 H new ATOM 0 HD22 LEU A 44 10.458 4.475 -3.473 1.00 15.00 H new ATOM 0 HD23 LEU A 44 8.848 4.555 -4.226 1.00 15.00 H new ATOM 552 N LYS A 45 9.235 7.620 0.149 1.00 15.00 N ATOM 553 CA LYS A 45 8.957 8.579 1.213 1.00 15.00 C ATOM 554 C LYS A 45 8.141 7.934 2.325 1.00 15.00 C ATOM 555 O LYS A 45 6.979 7.576 2.133 1.00 15.00 O ATOM 556 CB LYS A 45 8.213 9.809 0.681 1.00 15.00 C ATOM 557 CG LYS A 45 7.832 10.803 1.769 1.00 15.00 C ATOM 558 CD LYS A 45 9.045 11.238 2.579 1.00 15.00 C ATOM 559 CE LYS A 45 8.662 12.179 3.712 1.00 15.00 C ATOM 560 NZ LYS A 45 7.713 11.552 4.677 1.00 15.00 N1+ ATOM 0 H LYS A 45 8.796 6.710 0.286 1.00 15.00 H new ATOM 0 HA LYS A 45 9.918 8.901 1.613 1.00 15.00 H new ATOM 0 HB2 LYS A 45 8.838 10.312 -0.057 1.00 15.00 H new ATOM 0 HB3 LYS A 45 7.310 9.483 0.165 1.00 15.00 H new ATOM 0 HG2 LYS A 45 7.363 11.677 1.317 1.00 15.00 H new ATOM 0 HG3 LYS A 45 7.093 10.353 2.432 1.00 15.00 H new ATOM 0 HD2 LYS A 45 9.542 10.359 2.989 1.00 15.00 H new ATOM 0 HD3 LYS A 45 9.762 11.732 1.923 1.00 15.00 H new ATOM 0 HE2 LYS A 45 9.562 12.490 4.242 1.00 15.00 H new ATOM 0 HE3 LYS A 45 8.210 13.079 3.296 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 7.404 12.262 5.371 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 6.886 11.187 4.163 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 8.187 10.769 5.171 1.00 15.00 H new ATOM 574 N ILE A 46 8.766 7.776 3.481 1.00 15.00 N ATOM 575 CA ILE A 46 8.075 7.292 4.662 1.00 15.00 C ATOM 576 C ILE A 46 7.616 8.479 5.496 1.00 15.00 C ATOM 577 O ILE A 46 8.484 9.269 5.927 1.00 15.00 O ATOM 578 CB ILE A 46 8.970 6.368 5.520 1.00 15.00 C ATOM 579 CG1 ILE A 46 9.449 5.169 4.695 1.00 15.00 C ATOM 580 CG2 ILE A 46 8.213 5.896 6.756 1.00 15.00 C ATOM 581 CD1 ILE A 46 10.370 4.234 5.451 1.00 15.00 C ATOM 0 H ILE A 46 9.755 7.977 3.625 1.00 15.00 H new ATOM 0 HA ILE A 46 7.218 6.705 4.333 1.00 15.00 H new ATOM 0 HB ILE A 46 9.843 6.934 5.843 1.00 15.00 H new ATOM 0 HG12 ILE A 46 8.581 4.608 4.350 1.00 15.00 H new ATOM 0 HG13 ILE A 46 9.966 5.534 3.808 1.00 15.00 H new ATOM 0 HG21 ILE A 46 8.856 5.246 7.350 1.00 15.00 H new ATOM 0 HG22 ILE A 46 7.917 6.759 7.353 1.00 15.00 H new ATOM 0 HG23 ILE A 46 7.324 5.345 6.450 1.00 15.00 H new ATOM 0 HD11 ILE A 46 10.666 3.411 4.801 1.00 15.00 H new ATOM 0 HD12 ILE A 46 11.257 4.779 5.773 1.00 15.00 H new ATOM 0 HD13 ILE A 46 9.850 3.838 6.324 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -12.564 7.850 -7.640 1.00 15.00 N ATOM 595 CA THR B 112 -12.103 6.622 -6.965 1.00 15.00 C ATOM 596 C THR B 112 -10.747 6.187 -7.511 1.00 15.00 C ATOM 597 O THR B 112 -10.518 6.211 -8.724 1.00 15.00 O ATOM 598 CB THR B 112 -13.130 5.487 -7.152 1.00 15.00 C ATOM 599 OG1 THR B 112 -14.409 5.928 -6.686 1.00 15.00 O ATOM 600 CG2 THR B 112 -12.723 4.230 -6.392 1.00 15.00 C ATOM 0 HA THR B 112 -12.001 6.836 -5.901 1.00 15.00 H new ATOM 0 HB THR B 112 -13.174 5.241 -8.213 1.00 15.00 H new ATOM 0 HG1 THR B 112 -14.499 6.891 -6.841 1.00 15.00 H new ATOM 0 HG21 THR B 112 -13.471 3.452 -6.548 1.00 15.00 H new ATOM 0 HG22 THR B 112 -11.756 3.882 -6.756 1.00 15.00 H new ATOM 0 HG23 THR B 112 -12.650 4.456 -5.328 1.00 15.00 H new ATOM 608 N ALA B 113 -9.845 5.818 -6.611 1.00 15.00 N ATOM 609 CA ALA B 113 -8.527 5.326 -6.993 1.00 15.00 C ATOM 610 C ALA B 113 -7.933 4.434 -5.895 1.00 15.00 C ATOM 611 O ALA B 113 -7.571 3.290 -6.163 1.00 15.00 O ATOM 612 CB ALA B 113 -7.591 6.478 -7.340 1.00 15.00 C ATOM 0 H ALA B 113 -10.004 5.850 -5.604 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.643 4.715 -7.888 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -6.615 6.082 -7.621 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -8.006 7.046 -8.173 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -7.482 7.131 -6.474 1.00 15.00 H new ATOM 618 N PRO B 114 -7.807 4.929 -4.643 1.00 15.00 N ATOM 619 CA PRO B 114 -7.351 4.099 -3.532 1.00 15.00 C ATOM 620 C PRO B 114 -8.486 3.269 -2.929 1.00 15.00 C ATOM 621 O PRO B 114 -9.528 3.810 -2.547 1.00 15.00 O ATOM 622 CB PRO B 114 -6.834 5.121 -2.524 1.00 15.00 C ATOM 623 CG PRO B 114 -7.659 6.341 -2.756 1.00 15.00 C ATOM 624 CD PRO B 114 -8.061 6.323 -4.210 1.00 15.00 C ATOM 0 HA PRO B 114 -6.601 3.370 -3.840 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -6.944 4.758 -1.502 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -5.774 5.326 -2.677 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -8.538 6.342 -2.112 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -7.092 7.242 -2.523 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.109 6.594 -4.336 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.476 7.034 -4.793 1.00 15.00 H new ATOM 632 N PRO B 115 -8.309 1.942 -2.860 1.00 15.00 N ATOM 633 CA PRO B 115 -9.287 1.037 -2.240 1.00 15.00 C ATOM 634 C PRO B 115 -9.514 1.366 -0.765 1.00 15.00 C ATOM 635 O PRO B 115 -8.557 1.605 -0.026 1.00 15.00 O ATOM 636 CB PRO B 115 -8.634 -0.348 -2.381 1.00 15.00 C ATOM 637 CG PRO B 115 -7.191 -0.076 -2.623 1.00 15.00 C ATOM 638 CD PRO B 115 -7.144 1.213 -3.385 1.00 15.00 C ATOM 0 HA PRO B 115 -10.268 1.110 -2.710 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.777 -0.944 -1.480 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.073 -0.908 -3.207 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.645 0.005 -1.683 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.730 -0.884 -3.191 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.214 1.754 -3.208 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.219 1.051 -4.460 1.00 15.00 H new ATOM 646 N GLU B 116 -10.777 1.377 -0.341 1.00 15.00 N ATOM 647 CA GLU B 116 -11.107 1.634 1.058 1.00 15.00 C ATOM 648 C GLU B 116 -10.443 0.597 1.958 1.00 15.00 C ATOM 649 O GLU B 116 -10.679 -0.603 1.831 1.00 15.00 O ATOM 650 CB GLU B 116 -12.630 1.676 1.270 1.00 15.00 C ATOM 651 CG GLU B 116 -13.447 0.861 0.270 1.00 15.00 C ATOM 652 CD GLU B 116 -13.310 -0.638 0.444 1.00 15.00 C ATOM 653 OE1 GLU B 116 -13.701 -1.155 1.512 1.00 15.00 O ATOM 654 OE2 GLU B 116 -12.846 -1.311 -0.504 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.584 1.212 -0.943 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.718 2.615 1.331 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.851 1.316 2.275 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.959 2.714 1.224 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -14.498 1.134 0.366 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -13.139 1.129 -0.741 1.00 15.00 H new ATOM 661 N TYR B 117 -9.600 1.066 2.865 1.00 15.00 N ATOM 662 CA TYR B 117 -8.758 0.168 3.634 1.00 15.00 C ATOM 663 C TYR B 117 -9.474 -0.379 4.861 1.00 15.00 C ATOM 664 O TYR B 117 -9.906 0.379 5.733 1.00 15.00 O ATOM 665 CB TYR B 117 -7.472 0.866 4.074 1.00 15.00 C ATOM 666 CG TYR B 117 -6.379 -0.109 4.456 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.576 -1.064 5.447 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.161 -0.097 3.799 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.592 -1.968 5.775 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.175 -1.003 4.121 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.395 -1.935 5.106 1.00 15.00 C ATOM 672 OH TYR B 117 -3.423 -2.853 5.406 1.00 15.00 O ATOM 0 H TYR B 117 -9.482 2.055 3.084 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.515 -0.667 2.977 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.116 1.506 3.266 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.688 1.514 4.923 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.520 -1.097 5.970 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -4.981 0.633 3.023 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.761 -2.698 6.553 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.230 -0.981 3.600 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.702 -3.739 5.094 1.00 15.00 H new ATOM 682 N MET B 118 -9.567 -1.703 4.914 1.00 15.00 N ATOM 683 CA MET B 118 -10.014 -2.422 6.099 1.00 15.00 C ATOM 684 C MET B 118 -9.889 -3.921 5.843 1.00 15.00 C ATOM 685 O MET B 118 -10.634 -4.482 5.040 1.00 15.00 O ATOM 686 CB MET B 118 -11.465 -2.070 6.448 1.00 15.00 C ATOM 687 CG MET B 118 -12.011 -2.826 7.649 1.00 15.00 C ATOM 688 SD MET B 118 -13.744 -2.451 7.980 1.00 15.00 S ATOM 689 CE MET B 118 -13.643 -0.712 8.401 1.00 15.00 C ATOM 0 H MET B 118 -9.332 -2.311 4.129 1.00 15.00 H new ATOM 0 HA MET B 118 -9.389 -2.132 6.944 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.532 -1.000 6.644 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.096 -2.276 5.584 1.00 15.00 H new ATOM 0 HG2 MET B 118 -11.902 -3.897 7.479 1.00 15.00 H new ATOM 0 HG3 MET B 118 -11.416 -2.580 8.529 1.00 15.00 H new ATOM 0 HE1 MET B 118 -14.555 -0.408 8.914 1.00 15.00 H new ATOM 0 HE2 MET B 118 -12.786 -0.545 9.054 1.00 15.00 H new ATOM 0 HE3 MET B 118 -13.526 -0.124 7.491 1.00 15.00 H new ATOM 699 N GLU B 119 -8.925 -4.557 6.490 1.00 15.00 N ATOM 700 CA GLU B 119 -8.668 -5.973 6.266 1.00 15.00 C ATOM 701 C GLU B 119 -8.852 -6.761 7.557 1.00 15.00 C ATOM 702 O GLU B 119 -8.286 -6.409 8.592 1.00 15.00 O ATOM 703 CB GLU B 119 -7.249 -6.169 5.727 1.00 15.00 C ATOM 704 CG GLU B 119 -6.975 -5.393 4.449 1.00 15.00 C ATOM 705 CD GLU B 119 -5.569 -5.600 3.930 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.633 -4.992 4.489 1.00 15.00 O ATOM 707 OE2 GLU B 119 -5.397 -6.362 2.953 1.00 15.00 O1- ATOM 0 H GLU B 119 -8.308 -4.117 7.173 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.382 -6.344 5.530 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.533 -5.862 6.490 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.082 -7.230 5.542 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.689 -5.698 3.684 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.138 -4.331 4.632 1.00 15.00 H new ATOM 714 N ALA B 120 -9.643 -7.819 7.489 1.00 15.00 N ATOM 715 CA ALA B 120 -9.895 -8.661 8.647 1.00 15.00 C ATOM 716 C ALA B 120 -8.769 -9.671 8.826 1.00 15.00 C ATOM 717 O ALA B 120 -8.713 -10.643 8.046 1.00 15.00 O ATOM 718 CB ALA B 120 -11.238 -9.366 8.511 1.00 15.00 C ATOM 719 OXT ALA B 120 -7.939 -9.481 9.738 1.00 15.00 O ATOM 0 H ALA B 120 -10.124 -8.116 6.640 1.00 15.00 H new ATOM 0 HA ALA B 120 -9.930 -8.029 9.535 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -11.411 -9.992 9.386 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -12.032 -8.624 8.433 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -11.234 -9.988 7.616 1.00 15.00 H new TER 725 ALA B 120