USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 275 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.115 F(o=-2.1!,f=-0.12) USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= -1.19! (180deg=-1.29!) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.352 (180deg=-1.66!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -120:sc= -1.28! (180deg=-5.61!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -8.34! C(o=-15!,f=-8.3!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -13.5! C(o=-19!,f=-14!) USER MOD Single : A 32 LYS NZ :NH3+ -109:sc= -11.3! (180deg=-16.5!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.053 -8.549 -4.893 1.00 0.00 N HETATM 2 CA PCA A 1 -13.650 -7.773 -3.742 1.00 0.00 C HETATM 3 CB PCA A 1 -12.266 -8.331 -3.358 1.00 0.00 C HETATM 4 CG PCA A 1 -11.785 -9.050 -4.633 1.00 0.00 C HETATM 5 CD PCA A 1 -13.027 -9.124 -5.505 1.00 0.00 C HETATM 6 OE PCA A 1 -13.068 -9.721 -6.578 1.00 0.00 O HETATM 7 C PCA A 1 -13.595 -6.277 -4.068 1.00 0.00 C HETATM 8 O PCA A 1 -13.814 -5.861 -5.202 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.080 -9.557 -4.640 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.360 -7.857 -2.919 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.581 -7.534 -3.067 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.333 -9.018 -2.514 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -10.985 -8.497 -5.125 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.395 -10.043 -4.408 1.00 0.00 H new ATOM 15 N GLN A 2 -13.314 -5.469 -3.041 1.00 0.00 N ATOM 16 CA GLN A 2 -13.249 -4.022 -3.205 1.00 0.00 C ATOM 17 C GLN A 2 -11.946 -3.608 -3.879 1.00 0.00 C ATOM 18 O GLN A 2 -10.900 -4.220 -3.661 1.00 0.00 O ATOM 19 CB GLN A 2 -13.376 -3.326 -1.849 1.00 0.00 C ATOM 20 CG GLN A 2 -12.978 -4.205 -0.674 1.00 0.00 C ATOM 21 CD GLN A 2 -12.609 -3.401 0.556 1.00 0.00 C ATOM 22 OE1 GLN A 2 -12.773 -2.086 0.474 1.00 0.00 O flip ATOM 23 NE2 GLN A 2 -12.181 -3.955 1.569 1.00 0.00 N flip ATOM 0 H GLN A 2 -13.129 -5.795 -2.092 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.080 -3.718 -3.841 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.754 -2.431 -1.850 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.406 -2.998 -1.714 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.802 -4.876 -0.431 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.133 -4.830 -0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.071 -4.969 1.588 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.937 -3.400 2.389 1.00 0.00 H new ATOM 32 N CYS A 3 -12.017 -2.565 -4.700 1.00 0.00 N ATOM 33 CA CYS A 3 -10.843 -2.067 -5.406 1.00 0.00 C ATOM 34 C CYS A 3 -9.840 -1.457 -4.435 1.00 0.00 C ATOM 35 O CYS A 3 -9.812 -1.792 -3.251 1.00 0.00 O ATOM 36 CB CYS A 3 -11.247 -1.008 -6.432 1.00 0.00 C ATOM 37 SG CYS A 3 -11.298 0.679 -5.751 1.00 0.00 S ATOM 0 H CYS A 3 -12.875 -2.049 -4.892 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.380 -2.913 -5.913 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.545 -1.034 -7.265 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.228 -1.259 -6.834 1.00 0.00 H new ATOM 42 N VAL A 4 -9.028 -0.542 -4.955 1.00 0.00 N ATOM 43 CA VAL A 4 -8.025 0.147 -4.156 1.00 0.00 C ATOM 44 C VAL A 4 -7.701 1.499 -4.771 1.00 0.00 C ATOM 45 O VAL A 4 -7.372 1.597 -5.952 1.00 0.00 O ATOM 46 CB VAL A 4 -6.732 -0.672 -4.025 1.00 0.00 C ATOM 47 CG1 VAL A 4 -5.845 -0.100 -2.930 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.056 -2.128 -3.748 1.00 0.00 C ATOM 0 H VAL A 4 -9.047 -0.260 -5.935 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.445 0.281 -3.159 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.188 -0.614 -4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.934 -0.694 -2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.587 0.931 -3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.378 -0.127 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.130 -2.696 -3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.621 -2.205 -2.819 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.650 -2.531 -4.568 1.00 0.00 H new ATOM 58 N LYS A 5 -7.813 2.541 -3.963 1.00 0.00 N ATOM 59 CA LYS A 5 -7.551 3.896 -4.422 1.00 0.00 C ATOM 60 C LYS A 5 -6.056 4.193 -4.466 1.00 0.00 C ATOM 61 O LYS A 5 -5.259 3.526 -3.805 1.00 0.00 O ATOM 62 CB LYS A 5 -8.252 4.905 -3.518 1.00 0.00 C ATOM 63 CG LYS A 5 -9.129 5.891 -4.271 1.00 0.00 C ATOM 64 CD LYS A 5 -10.234 6.443 -3.387 1.00 0.00 C ATOM 65 CE LYS A 5 -11.607 6.163 -3.973 1.00 0.00 C ATOM 66 NZ LYS A 5 -11.526 5.322 -5.201 1.00 0.00 N ATOM 0 H LYS A 5 -8.085 2.474 -2.982 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.944 3.983 -5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.864 4.367 -2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.501 5.457 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.517 6.712 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.568 5.399 -5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.163 5.999 -2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.101 7.518 -3.265 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.224 5.660 -3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.100 7.106 -4.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.486 5.083 -5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.031 5.848 -5.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.004 4.448 -4.989 1.00 0.00 H new ATOM 80 N LYS A 6 -5.685 5.204 -5.245 1.00 0.00 N ATOM 81 CA LYS A 6 -4.288 5.600 -5.373 1.00 0.00 C ATOM 82 C LYS A 6 -3.751 6.097 -4.036 1.00 0.00 C ATOM 83 O LYS A 6 -4.429 6.834 -3.319 1.00 0.00 O ATOM 84 CB LYS A 6 -4.141 6.691 -6.436 1.00 0.00 C ATOM 85 CG LYS A 6 -2.708 7.151 -6.645 1.00 0.00 C ATOM 86 CD LYS A 6 -2.267 6.960 -8.087 1.00 0.00 C ATOM 87 CE LYS A 6 -1.963 8.291 -8.757 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.141 9.177 -7.886 1.00 0.00 N ATOM 0 H LYS A 6 -6.334 5.764 -5.798 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.709 4.729 -5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.536 6.320 -7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.751 7.548 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.619 8.203 -6.372 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.045 6.593 -5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.381 6.326 -8.117 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.049 6.442 -8.642 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.436 8.113 -9.694 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.897 8.793 -9.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.597 9.837 -8.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.765 9.715 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.487 8.599 -7.321 1.00 0.00 H new ATOM 102 N ASP A 7 -2.534 5.685 -3.700 1.00 0.00 N ATOM 103 CA ASP A 7 -1.916 6.085 -2.440 1.00 0.00 C ATOM 104 C ASP A 7 -2.362 5.161 -1.316 1.00 0.00 C ATOM 105 O ASP A 7 -1.920 5.294 -0.174 1.00 0.00 O ATOM 106 CB ASP A 7 -2.277 7.534 -2.106 1.00 0.00 C ATOM 107 CG ASP A 7 -2.172 8.449 -3.310 1.00 0.00 C ATOM 108 OD1 ASP A 7 -3.127 8.482 -4.115 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.136 9.132 -3.448 1.00 0.00 O ATOM 0 H ASP A 7 -1.957 5.076 -4.280 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.834 6.010 -2.546 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.293 7.571 -1.713 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.617 7.898 -1.318 1.00 0.00 H new ATOM 114 N GLU A 8 -3.233 4.217 -1.652 1.00 0.00 N ATOM 115 CA GLU A 8 -3.735 3.259 -0.678 1.00 0.00 C ATOM 116 C GLU A 8 -2.830 2.036 -0.635 1.00 0.00 C ATOM 117 O GLU A 8 -2.164 1.715 -1.619 1.00 0.00 O ATOM 118 CB GLU A 8 -5.165 2.842 -1.024 1.00 0.00 C ATOM 119 CG GLU A 8 -6.211 3.873 -0.634 1.00 0.00 C ATOM 120 CD GLU A 8 -6.853 3.573 0.707 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.192 3.791 1.743 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.017 3.122 0.719 1.00 0.00 O ATOM 0 H GLU A 8 -3.606 4.095 -2.594 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.740 3.732 0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.231 2.657 -2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.391 1.900 -0.524 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.748 4.859 -0.599 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.983 3.910 -1.402 1.00 0.00 H new ATOM 129 N LEU A 9 -2.799 1.363 0.508 1.00 0.00 N ATOM 130 CA LEU A 9 -1.967 0.185 0.675 1.00 0.00 C ATOM 131 C LEU A 9 -2.580 -1.025 -0.022 1.00 0.00 C ATOM 132 O LEU A 9 -3.782 -1.064 -0.282 1.00 0.00 O ATOM 133 CB LEU A 9 -1.778 -0.092 2.163 1.00 0.00 C ATOM 134 CG LEU A 9 -0.989 0.975 2.929 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.079 0.329 3.797 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.360 1.979 1.972 1.00 0.00 C ATOM 0 H LEU A 9 -3.343 1.616 1.333 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.997 0.372 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.760 -0.196 2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.269 -1.049 2.277 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.685 1.510 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.629 1.102 4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.392 -0.344 4.513 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.767 -0.235 3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.194 2.726 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.319 1.460 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.143 2.470 1.394 1.00 0.00 H new ATOM 148 N CYS A 10 -1.741 -2.009 -0.327 1.00 0.00 N ATOM 149 CA CYS A 10 -2.190 -3.219 -0.999 1.00 0.00 C ATOM 150 C CYS A 10 -1.070 -4.244 -1.050 1.00 0.00 C ATOM 151 O CYS A 10 0.016 -4.016 -0.518 1.00 0.00 O ATOM 152 CB CYS A 10 -2.651 -2.898 -2.418 1.00 0.00 C ATOM 153 SG CYS A 10 -3.866 -4.076 -3.091 1.00 0.00 S ATOM 0 H CYS A 10 -0.743 -1.990 -0.118 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.026 -3.632 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.085 -1.898 -2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.781 -2.875 -3.074 1.00 0.00 H new ATOM 158 N ILE A 11 -1.334 -5.374 -1.692 1.00 0.00 N ATOM 159 CA ILE A 11 -0.339 -6.421 -1.803 1.00 0.00 C ATOM 160 C ILE A 11 -0.430 -7.135 -3.148 1.00 0.00 C ATOM 161 O ILE A 11 -1.425 -7.796 -3.448 1.00 0.00 O ATOM 162 CB ILE A 11 -0.499 -7.449 -0.675 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.131 -6.797 0.556 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.848 -8.059 -0.323 1.00 0.00 C ATOM 165 CD1 ILE A 11 -1.368 -7.763 1.697 1.00 0.00 C ATOM 0 H ILE A 11 -2.226 -5.585 -2.140 1.00 0.00 H new ATOM 0 HA ILE A 11 0.638 -5.944 -1.723 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.160 -8.244 -1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.485 -5.990 0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.081 -6.345 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.720 -8.786 0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.263 -8.555 -1.200 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.528 -7.273 0.006 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.818 -7.232 2.536 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.039 -8.557 1.368 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.418 -8.197 2.010 1.00 0.00 H new ATOM 177 N PRO A 12 0.619 -7.011 -3.976 1.00 0.00 N ATOM 178 CA PRO A 12 0.665 -7.647 -5.297 1.00 0.00 C ATOM 179 C PRO A 12 0.572 -9.165 -5.203 1.00 0.00 C ATOM 180 O PRO A 12 0.972 -9.882 -6.119 1.00 0.00 O ATOM 181 CB PRO A 12 2.033 -7.232 -5.856 1.00 0.00 C ATOM 182 CG PRO A 12 2.446 -6.050 -5.048 1.00 0.00 C ATOM 183 CD PRO A 12 1.838 -6.244 -3.689 1.00 0.00 C ATOM 0 HA PRO A 12 -0.172 -7.341 -5.924 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.757 -8.042 -5.766 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.966 -6.981 -6.914 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.532 -5.982 -4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.095 -5.124 -5.504 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.508 -6.786 -3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.612 -5.292 -3.209 1.00 0.00 H new ATOM 191 N TYR A 13 0.039 -9.643 -4.085 1.00 0.00 N ATOM 192 CA TYR A 13 -0.111 -11.075 -3.857 1.00 0.00 C ATOM 193 C TYR A 13 -1.233 -11.349 -2.863 1.00 0.00 C ATOM 194 O TYR A 13 -1.234 -12.372 -2.178 1.00 0.00 O ATOM 195 CB TYR A 13 1.198 -11.672 -3.338 1.00 0.00 C ATOM 196 CG TYR A 13 2.203 -11.976 -4.425 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.806 -12.552 -5.624 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.551 -11.689 -4.250 1.00 0.00 C ATOM 199 CE1 TYR A 13 2.723 -12.834 -6.619 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.474 -11.965 -5.241 1.00 0.00 C ATOM 201 CZ TYR A 13 4.055 -12.539 -6.423 1.00 0.00 C ATOM 202 OH TYR A 13 4.971 -12.816 -7.411 1.00 0.00 O ATOM 0 H TYR A 13 -0.297 -9.058 -3.320 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.364 -11.544 -4.808 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.646 -10.979 -2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.977 -12.590 -2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.763 -12.784 -5.782 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.883 -11.243 -3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.397 -13.283 -7.546 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.518 -11.732 -5.091 1.00 0.00 H new ATOM 0 HH TYR A 13 5.865 -12.546 -7.114 1.00 0.00 H new ATOM 212 N TYR A 14 -2.185 -10.424 -2.783 1.00 0.00 N ATOM 213 CA TYR A 14 -3.307 -10.567 -1.866 1.00 0.00 C ATOM 214 C TYR A 14 -4.528 -9.799 -2.363 1.00 0.00 C ATOM 215 O TYR A 14 -5.665 -10.212 -2.136 1.00 0.00 O ATOM 216 CB TYR A 14 -2.917 -10.069 -0.474 1.00 0.00 C ATOM 217 CG TYR A 14 -2.821 -11.170 0.556 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.837 -12.104 0.698 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.712 -11.274 1.386 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.752 -13.113 1.638 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.618 -12.280 2.327 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.641 -13.198 2.450 1.00 0.00 C ATOM 223 OH TYR A 14 -2.552 -14.200 3.388 1.00 0.00 O ATOM 0 H TYR A 14 -2.201 -9.570 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.564 -11.625 -1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.957 -9.556 -0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.650 -9.334 -0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.709 -12.041 0.063 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.910 -10.556 1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.552 -13.832 1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.748 -12.348 2.964 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.706 -14.117 3.876 1.00 0.00 H new ATOM 233 N LEU A 15 -4.288 -8.677 -3.033 1.00 0.00 N ATOM 234 CA LEU A 15 -5.376 -7.855 -3.548 1.00 0.00 C ATOM 235 C LEU A 15 -4.942 -7.068 -4.781 1.00 0.00 C ATOM 236 O LEU A 15 -3.797 -7.160 -5.221 1.00 0.00 O ATOM 237 CB LEU A 15 -5.861 -6.893 -2.461 1.00 0.00 C ATOM 238 CG LEU A 15 -5.249 -7.123 -1.081 1.00 0.00 C ATOM 239 CD1 LEU A 15 -3.914 -6.405 -0.962 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.206 -6.662 0.009 1.00 0.00 C ATOM 0 H LEU A 15 -3.354 -8.318 -3.231 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.191 -8.518 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.641 -5.872 -2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.945 -6.975 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.074 -8.191 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.493 -6.581 0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.228 -6.784 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.062 -5.335 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.754 -6.833 0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.413 -5.599 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.137 -7.223 -0.063 1.00 0.00 H new ATOM 252 N ASP A 16 -5.872 -6.291 -5.330 1.00 0.00 N ATOM 253 CA ASP A 16 -5.600 -5.479 -6.510 1.00 0.00 C ATOM 254 C ASP A 16 -6.222 -4.095 -6.363 1.00 0.00 C ATOM 255 O ASP A 16 -7.122 -3.893 -5.546 1.00 0.00 O ATOM 256 CB ASP A 16 -6.144 -6.166 -7.764 1.00 0.00 C ATOM 257 CG ASP A 16 -6.106 -7.678 -7.659 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.991 -8.240 -7.587 1.00 0.00 O ATOM 259 OD2 ASP A 16 -7.188 -8.301 -7.647 1.00 0.00 O ATOM 0 H ASP A 16 -6.824 -6.207 -4.974 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.520 -5.367 -6.608 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.171 -5.842 -7.936 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.561 -5.850 -8.629 1.00 0.00 H new ATOM 264 N CYS A 17 -5.740 -3.141 -7.152 1.00 0.00 N ATOM 265 CA CYS A 17 -6.252 -1.780 -7.100 1.00 0.00 C ATOM 266 C CYS A 17 -7.418 -1.603 -8.066 1.00 0.00 C ATOM 267 O CYS A 17 -7.661 -2.452 -8.923 1.00 0.00 O ATOM 268 CB CYS A 17 -5.139 -0.788 -7.428 1.00 0.00 C ATOM 269 SG CYS A 17 -3.845 -0.688 -6.153 1.00 0.00 S ATOM 0 H CYS A 17 -4.996 -3.287 -7.834 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.613 -1.586 -6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.681 -1.071 -8.376 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.576 0.201 -7.567 1.00 0.00 H new ATOM 274 N CYS A 18 -8.144 -0.500 -7.915 1.00 0.00 N ATOM 275 CA CYS A 18 -9.291 -0.222 -8.771 1.00 0.00 C ATOM 276 C CYS A 18 -8.880 -0.202 -10.240 1.00 0.00 C ATOM 277 O CYS A 18 -8.735 -1.249 -10.869 1.00 0.00 O ATOM 278 CB CYS A 18 -9.931 1.113 -8.396 1.00 0.00 C ATOM 279 SG CYS A 18 -9.723 1.582 -6.651 1.00 0.00 S ATOM 0 H CYS A 18 -7.959 0.214 -7.210 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.020 -1.019 -8.622 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.504 1.896 -9.023 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.996 1.068 -8.623 1.00 0.00 H new ATOM 284 N GLU A 19 -8.696 0.999 -10.778 1.00 0.00 N ATOM 285 CA GLU A 19 -8.304 1.161 -12.173 1.00 0.00 C ATOM 286 C GLU A 19 -8.165 2.637 -12.531 1.00 0.00 C ATOM 287 O GLU A 19 -8.914 3.480 -12.036 1.00 0.00 O ATOM 288 CB GLU A 19 -9.328 0.496 -13.094 1.00 0.00 C ATOM 289 CG GLU A 19 -9.429 1.147 -14.464 1.00 0.00 C ATOM 290 CD GLU A 19 -10.713 1.933 -14.644 1.00 0.00 C ATOM 291 OE1 GLU A 19 -11.334 2.298 -13.623 1.00 0.00 O ATOM 292 OE2 GLU A 19 -11.097 2.186 -15.805 1.00 0.00 O ATOM 0 H GLU A 19 -8.812 1.875 -10.269 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.336 0.679 -12.310 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.064 -0.554 -13.219 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.307 0.524 -12.615 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.577 1.811 -14.610 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.368 0.377 -15.233 1.00 0.00 H new ATOM 299 N PRO A 20 -7.198 2.967 -13.399 1.00 0.00 N ATOM 300 CA PRO A 20 -6.299 1.982 -13.998 1.00 0.00 C ATOM 301 C PRO A 20 -5.126 1.632 -13.087 1.00 0.00 C ATOM 302 O PRO A 20 -4.262 0.834 -13.450 1.00 0.00 O ATOM 303 CB PRO A 20 -5.806 2.700 -15.251 1.00 0.00 C ATOM 304 CG PRO A 20 -5.798 4.144 -14.876 1.00 0.00 C ATOM 305 CD PRO A 20 -6.906 4.334 -13.870 1.00 0.00 C ATOM 0 HA PRO A 20 -6.795 1.031 -14.191 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.811 2.359 -15.538 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.464 2.514 -16.100 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.836 4.429 -14.451 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.958 4.773 -15.752 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.594 4.981 -13.050 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.783 4.796 -14.324 1.00 0.00 H new ATOM 313 N LEU A 21 -5.100 2.238 -11.903 1.00 0.00 N ATOM 314 CA LEU A 21 -4.033 1.992 -10.941 1.00 0.00 C ATOM 315 C LEU A 21 -3.702 0.505 -10.855 1.00 0.00 C ATOM 316 O LEU A 21 -4.389 -0.330 -11.445 1.00 0.00 O ATOM 317 CB LEU A 21 -4.430 2.515 -9.560 1.00 0.00 C ATOM 318 CG LEU A 21 -5.067 3.905 -9.552 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.922 4.092 -8.308 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.996 4.982 -9.630 1.00 0.00 C ATOM 0 H LEU A 21 -5.806 2.903 -11.588 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.145 2.523 -11.284 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.128 1.810 -9.108 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.543 2.535 -8.927 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.710 3.995 -10.428 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.368 5.087 -8.319 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.712 3.341 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.300 3.983 -7.419 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.467 5.965 -9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.328 4.894 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.424 4.860 -10.550 1.00 0.00 H new ATOM 332 N GLU A 22 -2.646 0.183 -10.116 1.00 0.00 N ATOM 333 CA GLU A 22 -2.222 -1.202 -9.950 1.00 0.00 C ATOM 334 C GLU A 22 -1.869 -1.496 -8.496 1.00 0.00 C ATOM 335 O GLU A 22 -1.027 -0.822 -7.902 1.00 0.00 O ATOM 336 CB GLU A 22 -1.021 -1.502 -10.849 1.00 0.00 C ATOM 337 CG GLU A 22 -1.271 -2.621 -11.847 1.00 0.00 C ATOM 338 CD GLU A 22 -0.344 -2.551 -13.044 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.782 -2.032 -12.894 1.00 0.00 O ATOM 340 OE2 GLU A 22 -0.744 -3.014 -14.132 1.00 0.00 O ATOM 0 H GLU A 22 -2.068 0.863 -9.622 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.053 -1.845 -10.239 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.749 -0.597 -11.392 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.168 -1.768 -10.225 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.144 -3.582 -11.349 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.305 -2.574 -12.189 1.00 0.00 H new ATOM 347 N CYS A 23 -2.521 -2.505 -7.929 1.00 0.00 N ATOM 348 CA CYS A 23 -2.282 -2.893 -6.544 1.00 0.00 C ATOM 349 C CYS A 23 -0.915 -3.551 -6.390 1.00 0.00 C ATOM 350 O CYS A 23 -0.800 -4.776 -6.418 1.00 0.00 O ATOM 351 CB CYS A 23 -3.378 -3.853 -6.076 1.00 0.00 C ATOM 352 SG CYS A 23 -2.899 -4.908 -4.670 1.00 0.00 S ATOM 0 H CYS A 23 -3.221 -3.070 -8.409 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.301 -1.994 -5.928 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.258 -3.273 -5.797 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.668 -4.490 -6.911 1.00 0.00 H new ATOM 357 N LYS A 24 0.122 -2.732 -6.230 1.00 0.00 N ATOM 358 CA LYS A 24 1.477 -3.247 -6.075 1.00 0.00 C ATOM 359 C LYS A 24 2.336 -2.309 -5.234 1.00 0.00 C ATOM 360 O LYS A 24 1.833 -1.365 -4.625 1.00 0.00 O ATOM 361 CB LYS A 24 2.126 -3.459 -7.445 1.00 0.00 C ATOM 362 CG LYS A 24 1.621 -2.501 -8.512 1.00 0.00 C ATOM 363 CD LYS A 24 2.719 -1.559 -8.979 1.00 0.00 C ATOM 364 CE LYS A 24 4.063 -2.265 -9.054 1.00 0.00 C ATOM 365 NZ LYS A 24 4.927 -1.939 -7.886 1.00 0.00 N ATOM 0 H LYS A 24 0.049 -1.715 -6.205 1.00 0.00 H new ATOM 0 HA LYS A 24 1.410 -4.204 -5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.206 -3.345 -7.348 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.941 -4.483 -7.771 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.241 -3.068 -9.362 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.787 -1.922 -8.117 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.463 -1.157 -9.959 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.789 -0.713 -8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.905 -3.343 -9.099 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.573 -1.979 -9.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.805 -1.491 -8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.423 -1.286 -7.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.158 -2.812 -7.371 1.00 0.00 H new ATOM 379 N LYS A 25 3.638 -2.578 -5.209 1.00 0.00 N ATOM 380 CA LYS A 25 4.580 -1.766 -4.446 1.00 0.00 C ATOM 381 C LYS A 25 4.747 -0.387 -5.070 1.00 0.00 C ATOM 382 O LYS A 25 4.979 -0.258 -6.273 1.00 0.00 O ATOM 383 CB LYS A 25 5.938 -2.467 -4.367 1.00 0.00 C ATOM 384 CG LYS A 25 7.010 -1.640 -3.676 1.00 0.00 C ATOM 385 CD LYS A 25 7.782 -2.468 -2.660 1.00 0.00 C ATOM 386 CE LYS A 25 8.121 -3.845 -3.206 1.00 0.00 C ATOM 387 NZ LYS A 25 9.260 -3.797 -4.165 1.00 0.00 N ATOM 0 H LYS A 25 4.066 -3.356 -5.711 1.00 0.00 H new ATOM 0 HA LYS A 25 4.179 -1.642 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.820 -3.411 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.272 -2.709 -5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.699 -1.240 -4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.549 -0.787 -3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.700 -1.948 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.192 -2.572 -1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.369 -4.512 -2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.246 -4.264 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.460 -4.756 -4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.014 -3.181 -4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.102 -3.421 -3.685 1.00 0.00 H new ATOM 401 N VAL A 26 4.636 0.641 -4.238 1.00 0.00 N ATOM 402 CA VAL A 26 4.784 2.013 -4.689 1.00 0.00 C ATOM 403 C VAL A 26 6.243 2.441 -4.603 1.00 0.00 C ATOM 404 O VAL A 26 6.671 3.386 -5.267 1.00 0.00 O ATOM 405 CB VAL A 26 3.932 2.970 -3.839 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.489 4.167 -4.661 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.732 2.241 -3.257 1.00 0.00 C ATOM 0 H VAL A 26 4.443 0.546 -3.241 1.00 0.00 H new ATOM 0 HA VAL A 26 4.444 2.060 -5.724 1.00 0.00 H new ATOM 0 HB VAL A 26 4.544 3.334 -3.014 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.887 4.832 -4.041 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.366 4.704 -5.024 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.895 3.826 -5.509 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.141 2.934 -2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.119 1.846 -4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.075 1.420 -2.628 1.00 0.00 H new ATOM 417 N ASN A 27 6.998 1.730 -3.775 1.00 0.00 N ATOM 418 CA ASN A 27 8.412 2.016 -3.585 1.00 0.00 C ATOM 419 C ASN A 27 9.211 0.725 -3.449 1.00 0.00 C ATOM 420 O ASN A 27 9.377 -0.020 -4.415 1.00 0.00 O ATOM 421 CB ASN A 27 8.607 2.876 -2.344 1.00 0.00 C ATOM 422 CG ASN A 27 7.294 3.326 -1.735 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.398 2.376 -1.493 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 7.087 4.513 -1.483 1.00 0.00 N flip ATOM 0 H ASN A 27 6.651 0.947 -3.222 1.00 0.00 H new ATOM 0 HA ASN A 27 8.773 2.557 -4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.174 2.314 -1.602 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.202 3.752 -2.603 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.804 5.210 -1.685 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.199 4.800 -1.072 1.00 0.00 H new ATOM 431 N TRP A 28 9.698 0.467 -2.242 1.00 0.00 N ATOM 432 CA TRP A 28 10.475 -0.733 -1.972 1.00 0.00 C ATOM 433 C TRP A 28 9.957 -1.437 -0.723 1.00 0.00 C ATOM 434 O TRP A 28 10.200 -2.627 -0.522 1.00 0.00 O ATOM 435 CB TRP A 28 11.954 -0.385 -1.801 1.00 0.00 C ATOM 436 CG TRP A 28 12.353 -0.179 -0.372 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.647 0.491 0.586 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.549 -0.645 0.260 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.334 0.470 1.776 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.504 -0.221 1.601 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.654 -1.380 -0.178 1.00 0.00 C ATOM 442 CZ2 TRP A 28 14.522 -0.509 2.507 1.00 0.00 C ATOM 443 CZ3 TRP A 28 15.664 -1.665 0.723 1.00 0.00 C ATOM 444 CH2 TRP A 28 15.592 -1.230 2.051 1.00 0.00 C ATOM 0 H TRP A 28 9.568 1.075 -1.434 1.00 0.00 H new ATOM 0 HA TRP A 28 10.368 -1.407 -2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.560 -1.184 -2.229 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.175 0.520 -2.367 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.690 0.967 0.431 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.023 0.899 2.648 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.718 -1.719 -1.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.469 -0.175 3.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.523 -2.233 0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 28 16.397 -1.468 2.730 1.00 0.00 H new ATOM 455 N TRP A 29 9.240 -0.692 0.111 1.00 0.00 N ATOM 456 CA TRP A 29 8.682 -1.240 1.342 1.00 0.00 C ATOM 457 C TRP A 29 7.212 -0.861 1.488 1.00 0.00 C ATOM 458 O TRP A 29 6.429 -1.593 2.092 1.00 0.00 O ATOM 459 CB TRP A 29 9.473 -0.742 2.553 1.00 0.00 C ATOM 460 CG TRP A 29 8.854 0.449 3.219 1.00 0.00 C ATOM 461 CD1 TRP A 29 7.731 0.462 3.994 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.324 1.801 3.168 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.473 1.739 4.429 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.437 2.579 3.936 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.408 2.428 2.549 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.603 3.952 4.101 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.571 3.790 2.713 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.674 4.540 3.483 1.00 0.00 C ATOM 0 H TRP A 29 9.031 0.294 -0.043 1.00 0.00 H new ATOM 0 HA TRP A 29 8.755 -2.326 1.292 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.560 -1.551 3.279 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.485 -0.487 2.237 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.132 -0.405 4.231 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.691 2.017 5.022 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.106 1.858 1.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.912 4.532 4.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.405 4.285 2.239 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.830 5.603 3.592 1.00 0.00 H new ATOM 479 N ASP A 30 6.843 0.288 0.928 1.00 0.00 N ATOM 480 CA ASP A 30 5.467 0.763 0.995 1.00 0.00 C ATOM 481 C ASP A 30 4.667 0.285 -0.213 1.00 0.00 C ATOM 482 O ASP A 30 4.850 0.778 -1.326 1.00 0.00 O ATOM 483 CB ASP A 30 5.435 2.291 1.066 1.00 0.00 C ATOM 484 CG ASP A 30 4.313 2.807 1.945 1.00 0.00 C ATOM 485 OD1 ASP A 30 3.195 3.005 1.427 1.00 0.00 O ATOM 486 OD2 ASP A 30 4.553 3.014 3.154 1.00 0.00 O ATOM 0 H ASP A 30 7.478 0.906 0.423 1.00 0.00 H new ATOM 0 HA ASP A 30 5.012 0.353 1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.389 2.654 1.449 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.320 2.696 0.061 1.00 0.00 H new ATOM 491 N HIS A 31 3.780 -0.677 0.014 1.00 0.00 N ATOM 492 CA HIS A 31 2.953 -1.222 -1.054 1.00 0.00 C ATOM 493 C HIS A 31 1.599 -0.523 -1.102 1.00 0.00 C ATOM 494 O HIS A 31 0.834 -0.563 -0.137 1.00 0.00 O ATOM 495 CB HIS A 31 2.758 -2.725 -0.850 1.00 0.00 C ATOM 496 CG HIS A 31 3.819 -3.561 -1.492 1.00 0.00 C ATOM 497 ND1 HIS A 31 3.799 -4.297 -2.628 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.083 -3.712 -0.961 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.039 -4.873 -2.760 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 5.795 -4.505 -1.743 1.00 0.00 N flip ATOM 0 H HIS A 31 3.616 -1.096 0.930 1.00 0.00 H new ATOM 0 HA HIS A 31 3.462 -1.051 -2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.737 -2.938 0.219 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.787 -3.014 -1.252 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.436 -3.254 -0.049 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.346 -5.523 -3.566 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.763 -4.785 -1.587 1.00 0.00 H new ATOM 509 N LYS A 32 1.304 0.114 -2.230 1.00 0.00 N ATOM 510 CA LYS A 32 0.045 0.816 -2.404 1.00 0.00 C ATOM 511 C LYS A 32 -0.443 0.696 -3.842 1.00 0.00 C ATOM 512 O LYS A 32 -0.143 -0.275 -4.539 1.00 0.00 O ATOM 513 CB LYS A 32 0.202 2.291 -2.030 1.00 0.00 C ATOM 514 CG LYS A 32 0.740 2.512 -0.626 1.00 0.00 C ATOM 515 CD LYS A 32 0.626 3.969 -0.208 1.00 0.00 C ATOM 516 CE LYS A 32 1.409 4.880 -1.141 1.00 0.00 C ATOM 517 NZ LYS A 32 0.752 5.009 -2.472 1.00 0.00 N ATOM 0 H LYS A 32 1.925 0.157 -3.038 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.693 0.359 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.872 2.769 -2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.766 2.784 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.191 1.887 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.784 2.200 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.423 4.266 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.995 4.086 0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.507 5.866 -0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.417 4.487 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.314 4.504 -3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.203 4.599 -2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.686 6.014 -2.730 1.00 0.00 H new ATOM 531 N CYS A 33 -1.204 1.690 -4.268 1.00 0.00 N ATOM 532 CA CYS A 33 -1.754 1.723 -5.610 1.00 0.00 C ATOM 533 C CYS A 33 -0.938 2.642 -6.513 1.00 0.00 C ATOM 534 O CYS A 33 -0.529 3.729 -6.101 1.00 0.00 O ATOM 535 CB CYS A 33 -3.200 2.204 -5.549 1.00 0.00 C ATOM 536 SG CYS A 33 -4.391 0.921 -5.049 1.00 0.00 S ATOM 0 H CYS A 33 -1.457 2.494 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.716 0.717 -6.029 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.265 3.037 -4.849 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.486 2.587 -6.529 1.00 0.00 H new ATOM 541 N ILE A 34 -0.705 2.204 -7.745 1.00 0.00 N ATOM 542 CA ILE A 34 0.062 2.992 -8.702 1.00 0.00 C ATOM 543 C ILE A 34 -0.711 3.175 -10.005 1.00 0.00 C ATOM 544 O ILE A 34 -1.930 3.014 -10.042 1.00 0.00 O ATOM 545 CB ILE A 34 1.420 2.334 -9.013 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.412 0.867 -8.582 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.544 3.090 -8.322 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.259 0.676 -7.089 1.00 0.00 C ATOM 0 H ILE A 34 -1.036 1.308 -8.104 1.00 0.00 H new ATOM 0 HA ILE A 34 0.236 3.966 -8.244 1.00 0.00 H new ATOM 0 HB ILE A 34 1.589 2.374 -10.089 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.598 0.352 -9.091 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.340 0.396 -8.907 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.497 2.614 -8.551 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.560 4.121 -8.675 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.382 3.078 -7.244 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.262 -0.389 -6.856 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.087 1.162 -6.573 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.318 1.117 -6.760 1.00 0.00 H new ATOM 560 N GLY A 35 0.008 3.511 -11.071 1.00 0.00 N ATOM 561 CA GLY A 35 -0.627 3.710 -12.360 1.00 0.00 C ATOM 562 C GLY A 35 0.374 3.785 -13.496 1.00 0.00 C ATOM 563 O GLY A 35 1.388 3.056 -13.444 1.00 0.00 O ATOM 564 OXT GLY A 35 0.146 4.573 -14.438 1.00 0.00 O ATOM 0 H GLY A 35 1.019 3.649 -11.065 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.324 2.893 -12.548 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.212 4.629 -12.335 1.00 0.00 H new TER 568 GLY A 35