USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 hydrogens (7 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 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Set 1.1: A 10 GLN : amide:sc= -2.96 K(o=-4.5,f=-5.6!) USER MOD Set 1.2: A 24 ASN : amide:sc= -1.51 K(o=-4.5,f=-5.6) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 16:sc= 0.472 USER MOD Single : A 5 ASN : amide:sc= -1.82 X(o=-1.8,f=-1.7) USER MOD Single : A 6 GLN : amide:sc= -0.186 K(o=-0.19,f=-2.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 17 SER OG : rot -160:sc= 1 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.413 F(o=-6.7!,f=-0.41) USER MOD Single : A 25 LYS NZ :NH3+ -139:sc= -1.07 (180deg=-3.14!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.158 11.987 -4.518 1.00 0.00 N ATOM 2 CA CYS A 1 -0.576 11.154 -3.528 1.00 0.00 C ATOM 3 C CYS A 1 -1.362 10.123 -4.364 1.00 0.00 C ATOM 4 O CYS A 1 -2.320 10.458 -5.033 1.00 0.00 O ATOM 5 CB CYS A 1 -1.502 12.094 -2.690 1.00 0.00 C ATOM 6 SG CYS A 1 -3.275 12.213 -3.041 1.00 0.00 S ATOM 0 H1 CYS A 1 0.714 12.710 -4.019 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.796 11.383 -5.075 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.522 12.451 -5.153 1.00 0.00 H new ATOM 0 HA CYS A 1 0.067 10.633 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.403 11.793 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.092 13.101 -2.771 1.00 0.00 H new ATOM 13 N ARG A 2 -0.920 8.890 -4.299 1.00 0.00 N ATOM 14 CA ARG A 2 -1.577 7.780 -5.066 1.00 0.00 C ATOM 15 C ARG A 2 -2.996 7.468 -4.578 1.00 0.00 C ATOM 16 O ARG A 2 -3.339 7.718 -3.441 1.00 0.00 O ATOM 17 CB ARG A 2 -0.692 6.506 -4.955 1.00 0.00 C ATOM 18 CG ARG A 2 0.120 6.305 -6.254 1.00 0.00 C ATOM 19 CD ARG A 2 -0.783 5.736 -7.372 1.00 0.00 C ATOM 20 NE ARG A 2 -1.215 6.858 -8.260 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.596 7.080 -9.389 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.666 7.417 -9.367 1.00 0.00 N ATOM 23 NH2 ARG A 2 -1.262 6.955 -10.503 1.00 0.00 N ATOM 0 H ARG A 2 -0.119 8.600 -3.738 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.670 8.106 -6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.016 6.597 -4.105 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.319 5.634 -4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.549 7.255 -6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.952 5.626 -6.069 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.242 4.985 -7.948 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.652 5.241 -6.940 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.996 7.453 -7.983 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.155 7.504 -8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.162 7.593 -10.241 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.246 6.689 -10.482 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.799 7.124 -11.396 1.00 0.00 H new ATOM 37 N ILE A 3 -3.780 6.921 -5.470 1.00 0.00 N ATOM 38 CA ILE A 3 -5.192 6.562 -5.141 1.00 0.00 C ATOM 39 C ILE A 3 -5.259 5.220 -4.377 1.00 0.00 C ATOM 40 O ILE A 3 -4.358 4.413 -4.508 1.00 0.00 O ATOM 41 CB ILE A 3 -6.023 6.454 -6.458 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.185 5.858 -7.650 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.646 7.831 -6.801 1.00 0.00 C ATOM 44 CD1 ILE A 3 -4.497 6.946 -8.511 1.00 0.00 C ATOM 0 H ILE A 3 -3.498 6.705 -6.426 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.606 7.343 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.834 5.745 -6.293 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.426 5.184 -7.252 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.840 5.261 -8.284 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.225 7.749 -7.721 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.300 8.147 -5.988 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.852 8.566 -6.935 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.935 6.472 -9.316 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.253 7.606 -8.936 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.818 7.527 -7.888 1.00 0.00 H new HETATM 56 N HYP A 4 -6.311 5.014 -3.607 1.00 0.00 N HETATM 57 CA HYP A 4 -6.621 3.692 -2.988 1.00 0.00 C HETATM 58 C HYP A 4 -6.520 2.508 -3.961 1.00 0.00 C HETATM 59 O HYP A 4 -6.603 2.680 -5.161 1.00 0.00 O HETATM 60 CB HYP A 4 -8.032 3.828 -2.407 1.00 0.00 C HETATM 61 CG HYP A 4 -8.291 5.351 -2.297 1.00 0.00 C HETATM 62 CD HYP A 4 -7.309 6.063 -3.253 1.00 0.00 C HETATM 63 OD1 HYP A 4 -7.849 5.696 -0.990 1.00 0.00 O HETATM 0 HD23 HYP A 4 -6.834 6.917 -2.771 1.00 0.00 H new HETATM 0 HD22 HYP A 4 -7.820 6.441 -4.139 1.00 0.00 H new HETATM 0 HG HYP A 4 -9.328 5.611 -2.510 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -7.295 4.972 -0.630 1.00 0.00 H new HETATM 0 HB3 HYP A 4 -8.769 3.350 -3.052 1.00 0.00 H new HETATM 0 HB2 HYP A 4 -8.103 3.347 -1.432 1.00 0.00 H new HETATM 0 HA HYP A 4 -5.880 3.459 -2.223 1.00 0.00 H new ATOM 71 N ASN A 5 -6.339 1.350 -3.372 1.00 0.00 N ATOM 72 CA ASN A 5 -6.208 0.038 -4.090 1.00 0.00 C ATOM 73 C ASN A 5 -5.145 -0.012 -5.203 1.00 0.00 C ATOM 74 O ASN A 5 -4.999 -1.031 -5.850 1.00 0.00 O ATOM 75 CB ASN A 5 -7.617 -0.352 -4.665 1.00 0.00 C ATOM 76 CG ASN A 5 -7.983 0.399 -5.956 1.00 0.00 C ATOM 77 OD1 ASN A 5 -8.818 1.281 -5.957 1.00 0.00 O ATOM 78 ND2 ASN A 5 -7.387 0.085 -7.074 1.00 0.00 N ATOM 0 H ASN A 5 -6.273 1.257 -2.358 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.852 -0.680 -3.351 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.637 -1.424 -4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.377 -0.151 -3.910 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.624 0.578 -7.935 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.684 -0.654 -7.087 1.00 0.00 H new ATOM 85 N GLN A 6 -4.430 1.069 -5.405 1.00 0.00 N ATOM 86 CA GLN A 6 -3.378 1.097 -6.466 1.00 0.00 C ATOM 87 C GLN A 6 -2.131 0.401 -5.914 1.00 0.00 C ATOM 88 O GLN A 6 -1.723 0.678 -4.802 1.00 0.00 O ATOM 89 CB GLN A 6 -3.062 2.559 -6.820 1.00 0.00 C ATOM 90 CG GLN A 6 -2.255 2.604 -8.147 1.00 0.00 C ATOM 91 CD GLN A 6 -2.958 3.515 -9.165 1.00 0.00 C ATOM 92 OE1 GLN A 6 -2.376 4.438 -9.698 1.00 0.00 O ATOM 93 NE2 GLN A 6 -4.208 3.290 -9.461 1.00 0.00 N ATOM 0 H GLN A 6 -4.532 1.936 -4.877 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.717 0.585 -7.367 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.986 3.128 -6.924 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.490 3.024 -6.017 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.247 2.971 -7.956 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.156 1.598 -8.555 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.706 2.517 -9.019 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.688 3.887 -10.135 1.00 0.00 H new ATOM 102 N LYS A 7 -1.565 -0.478 -6.705 1.00 0.00 N ATOM 103 CA LYS A 7 -0.345 -1.222 -6.266 1.00 0.00 C ATOM 104 C LYS A 7 0.750 -0.299 -5.688 1.00 0.00 C ATOM 105 O LYS A 7 1.276 0.579 -6.346 1.00 0.00 O ATOM 106 CB LYS A 7 0.175 -2.043 -7.492 1.00 0.00 C ATOM 107 CG LYS A 7 0.930 -1.189 -8.540 1.00 0.00 C ATOM 108 CD LYS A 7 2.454 -1.287 -8.269 1.00 0.00 C ATOM 109 CE LYS A 7 3.180 -0.142 -8.988 1.00 0.00 C ATOM 110 NZ LYS A 7 4.640 -0.209 -8.696 1.00 0.00 N ATOM 0 H LYS A 7 -1.898 -0.712 -7.640 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.608 -1.889 -5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.837 -2.832 -7.135 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.671 -2.531 -7.976 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.703 -1.541 -9.546 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.604 -0.150 -8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.647 -1.237 -7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.834 -2.247 -8.617 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.011 -0.210 -10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.778 0.817 -8.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.128 0.568 -9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.793 -0.124 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.019 -1.119 -9.028 1.00 0.00 H new ATOM 124 N CYS A 8 1.033 -0.539 -4.434 1.00 0.00 N ATOM 125 CA CYS A 8 2.067 0.237 -3.685 1.00 0.00 C ATOM 126 C CYS A 8 2.850 -0.696 -2.756 1.00 0.00 C ATOM 127 O CYS A 8 2.523 -1.860 -2.622 1.00 0.00 O ATOM 128 CB CYS A 8 1.361 1.334 -2.883 1.00 0.00 C ATOM 129 SG CYS A 8 0.066 0.886 -1.701 1.00 0.00 S ATOM 0 H CYS A 8 0.575 -1.264 -3.881 1.00 0.00 H new ATOM 0 HA CYS A 8 2.775 0.691 -4.378 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.128 1.881 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.923 2.030 -3.598 1.00 0.00 H new ATOM 134 N PHE A 9 3.866 -0.147 -2.141 1.00 0.00 N ATOM 135 CA PHE A 9 4.723 -0.934 -1.204 1.00 0.00 C ATOM 136 C PHE A 9 4.530 -0.421 0.224 1.00 0.00 C ATOM 137 O PHE A 9 4.485 0.773 0.450 1.00 0.00 O ATOM 138 CB PHE A 9 6.188 -0.777 -1.633 1.00 0.00 C ATOM 139 CG PHE A 9 6.414 -1.559 -2.940 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.067 -1.003 -4.160 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.967 -2.826 -2.915 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.268 -1.703 -5.332 1.00 0.00 C ATOM 143 CE2 PHE A 9 7.168 -3.526 -4.086 1.00 0.00 C ATOM 144 CZ PHE A 9 6.819 -2.965 -5.296 1.00 0.00 C ATOM 0 H PHE A 9 4.142 0.829 -2.250 1.00 0.00 H new ATOM 0 HA PHE A 9 4.445 -1.987 -1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.427 0.277 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.851 -1.149 -0.852 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.636 -0.014 -4.194 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.244 -3.271 -1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.993 -1.261 -6.278 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.600 -4.516 -4.055 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.977 -3.513 -6.213 1.00 0.00 H new ATOM 154 N GLN A 10 4.418 -1.348 1.144 1.00 0.00 N ATOM 155 CA GLN A 10 4.230 -1.003 2.581 1.00 0.00 C ATOM 156 C GLN A 10 5.389 -0.111 3.047 1.00 0.00 C ATOM 157 O GLN A 10 5.203 0.817 3.811 1.00 0.00 O ATOM 158 CB GLN A 10 4.199 -2.301 3.421 1.00 0.00 C ATOM 159 CG GLN A 10 2.842 -3.021 3.251 1.00 0.00 C ATOM 160 CD GLN A 10 2.809 -3.749 1.904 1.00 0.00 C ATOM 161 OE1 GLN A 10 2.294 -3.245 0.927 1.00 0.00 O ATOM 162 NE2 GLN A 10 3.349 -4.934 1.811 1.00 0.00 N ATOM 0 H GLN A 10 4.450 -2.349 0.951 1.00 0.00 H new ATOM 0 HA GLN A 10 3.289 -0.468 2.710 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.009 -2.961 3.112 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.364 -2.065 4.472 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.692 -3.732 4.063 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.027 -2.299 3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.783 -5.362 2.629 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.337 -5.432 0.921 1.00 0.00 H new ATOM 171 N HIS A 11 6.552 -0.445 2.548 1.00 0.00 N ATOM 172 CA HIS A 11 7.795 0.306 2.886 1.00 0.00 C ATOM 173 C HIS A 11 7.752 1.709 2.264 1.00 0.00 C ATOM 174 O HIS A 11 8.073 2.686 2.913 1.00 0.00 O ATOM 175 CB HIS A 11 8.996 -0.482 2.345 1.00 0.00 C ATOM 176 CG HIS A 11 10.269 0.042 3.009 1.00 0.00 C ATOM 177 ND1 HIS A 11 11.127 0.834 2.456 1.00 0.00 N ATOM 178 CD2 HIS A 11 10.774 -0.186 4.276 1.00 0.00 C ATOM 179 CE1 HIS A 11 12.085 1.083 3.291 1.00 0.00 C ATOM 180 NE2 HIS A 11 11.907 0.470 4.436 1.00 0.00 N ATOM 0 H HIS A 11 6.693 -1.225 1.906 1.00 0.00 H new ATOM 0 HA HIS A 11 7.882 0.419 3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.873 -1.545 2.551 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.062 -0.373 1.263 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.309 -0.810 5.025 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.929 1.719 3.071 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.507 0.495 5.261 1.00 0.00 H new ATOM 188 N LEU A 12 7.352 1.744 1.018 1.00 0.00 N ATOM 189 CA LEU A 12 7.252 3.030 0.265 1.00 0.00 C ATOM 190 C LEU A 12 5.774 3.313 -0.001 1.00 0.00 C ATOM 191 O LEU A 12 5.293 3.236 -1.116 1.00 0.00 O ATOM 192 CB LEU A 12 8.049 2.881 -1.054 1.00 0.00 C ATOM 193 CG LEU A 12 9.571 2.804 -0.742 1.00 0.00 C ATOM 194 CD1 LEU A 12 10.297 2.127 -1.920 1.00 0.00 C ATOM 195 CD2 LEU A 12 10.137 4.230 -0.548 1.00 0.00 C ATOM 0 H LEU A 12 7.086 0.919 0.481 1.00 0.00 H new ATOM 0 HA LEU A 12 7.669 3.865 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.731 1.983 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.845 3.727 -1.711 1.00 0.00 H new ATOM 0 HG LEU A 12 9.724 2.226 0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.364 2.071 -1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.902 1.121 -2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.139 2.709 -2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.203 4.172 -0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.984 4.809 -1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.623 4.716 0.281 1.00 0.00 H new ATOM 207 N ASP A 13 5.099 3.636 1.076 1.00 0.00 N ATOM 208 CA ASP A 13 3.645 3.945 0.994 1.00 0.00 C ATOM 209 C ASP A 13 3.477 5.302 0.302 1.00 0.00 C ATOM 210 O ASP A 13 3.590 6.355 0.900 1.00 0.00 O ATOM 211 CB ASP A 13 3.056 3.977 2.426 1.00 0.00 C ATOM 212 CG ASP A 13 1.587 3.514 2.385 1.00 0.00 C ATOM 213 OD1 ASP A 13 0.845 4.079 1.594 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.286 2.616 3.154 1.00 0.00 O ATOM 0 H ASP A 13 5.500 3.698 2.012 1.00 0.00 H new ATOM 0 HA ASP A 13 3.115 3.185 0.419 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.635 3.329 3.084 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.120 4.985 2.835 1.00 0.00 H new ATOM 219 N ASP A 14 3.206 5.196 -0.969 1.00 0.00 N ATOM 220 CA ASP A 14 3.003 6.381 -1.851 1.00 0.00 C ATOM 221 C ASP A 14 1.536 6.841 -1.867 1.00 0.00 C ATOM 222 O ASP A 14 1.235 7.899 -2.386 1.00 0.00 O ATOM 223 CB ASP A 14 3.456 5.985 -3.265 1.00 0.00 C ATOM 224 CG ASP A 14 2.912 4.581 -3.614 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.723 4.505 -3.881 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.713 3.660 -3.588 1.00 0.00 O ATOM 0 H ASP A 14 3.113 4.302 -1.451 1.00 0.00 H new ATOM 0 HA ASP A 14 3.586 7.221 -1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.096 6.715 -3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.544 5.988 -3.323 1.00 0.00 H new ATOM 231 N CYS A 15 0.675 6.037 -1.298 1.00 0.00 N ATOM 232 CA CYS A 15 -0.780 6.364 -1.249 1.00 0.00 C ATOM 233 C CYS A 15 -1.085 7.684 -0.539 1.00 0.00 C ATOM 234 O CYS A 15 -0.325 8.151 0.288 1.00 0.00 O ATOM 235 CB CYS A 15 -1.486 5.218 -0.543 1.00 0.00 C ATOM 236 SG CYS A 15 -0.938 3.559 -1.005 1.00 0.00 S ATOM 0 H CYS A 15 0.925 5.152 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.135 6.490 -2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.351 5.339 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.555 5.296 -0.741 1.00 0.00 H new ATOM 241 N CYS A 16 -2.216 8.232 -0.906 1.00 0.00 N ATOM 242 CA CYS A 16 -2.686 9.523 -0.324 1.00 0.00 C ATOM 243 C CYS A 16 -3.059 9.245 1.139 1.00 0.00 C ATOM 244 O CYS A 16 -2.874 10.073 2.009 1.00 0.00 O ATOM 245 CB CYS A 16 -3.908 10.010 -1.130 1.00 0.00 C ATOM 246 SG CYS A 16 -4.126 11.800 -1.255 1.00 0.00 S ATOM 0 H CYS A 16 -2.846 7.829 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.921 10.299 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.836 9.603 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.806 9.587 -0.679 1.00 0.00 H new ATOM 251 N SER A 17 -3.579 8.059 1.337 1.00 0.00 N ATOM 252 CA SER A 17 -4.002 7.584 2.682 1.00 0.00 C ATOM 253 C SER A 17 -2.757 7.134 3.468 1.00 0.00 C ATOM 254 O SER A 17 -2.823 6.933 4.666 1.00 0.00 O ATOM 255 CB SER A 17 -4.968 6.414 2.483 1.00 0.00 C ATOM 256 OG SER A 17 -4.184 5.410 1.846 1.00 0.00 O ATOM 0 H SER A 17 -3.731 7.380 0.591 1.00 0.00 H new ATOM 0 HA SER A 17 -4.498 8.376 3.244 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.367 6.062 3.434 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.820 6.703 1.867 1.00 0.00 H new ATOM 0 HG SER A 17 -4.775 4.767 1.401 1.00 0.00 H new ATOM 262 N ARG A 18 -1.667 6.991 2.747 1.00 0.00 N ATOM 263 CA ARG A 18 -0.358 6.556 3.333 1.00 0.00 C ATOM 264 C ARG A 18 -0.530 5.171 3.982 1.00 0.00 C ATOM 265 O ARG A 18 0.163 4.816 4.915 1.00 0.00 O ATOM 266 CB ARG A 18 0.110 7.592 4.392 1.00 0.00 C ATOM 267 CG ARG A 18 0.142 9.007 3.769 1.00 0.00 C ATOM 268 CD ARG A 18 0.621 10.023 4.822 1.00 0.00 C ATOM 269 NE ARG A 18 -0.483 10.249 5.804 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.381 9.797 7.025 1.00 0.00 C ATOM 271 NH1 ARG A 18 0.446 10.380 7.850 1.00 0.00 N ATOM 272 NH2 ARG A 18 -1.111 8.776 7.382 1.00 0.00 N ATOM 0 H ARG A 18 -1.632 7.164 1.742 1.00 0.00 H new ATOM 0 HA ARG A 18 0.396 6.493 2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.564 7.578 5.249 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.101 7.325 4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.808 9.021 2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.850 9.280 3.410 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.510 9.650 5.331 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.899 10.962 4.343 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.320 10.758 5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.001 11.177 7.538 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.537 10.039 8.807 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.748 8.345 6.712 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.045 8.409 8.331 1.00 0.00 H new ATOM 286 N LYS A 19 -1.471 4.437 3.438 1.00 0.00 N ATOM 287 CA LYS A 19 -1.796 3.070 3.920 1.00 0.00 C ATOM 288 C LYS A 19 -1.829 2.095 2.734 1.00 0.00 C ATOM 289 O LYS A 19 -2.546 2.318 1.776 1.00 0.00 O ATOM 290 CB LYS A 19 -3.159 3.142 4.599 1.00 0.00 C ATOM 291 CG LYS A 19 -3.007 3.597 6.067 1.00 0.00 C ATOM 292 CD LYS A 19 -4.358 4.147 6.570 1.00 0.00 C ATOM 293 CE LYS A 19 -4.213 4.607 8.032 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.508 5.159 8.522 1.00 0.00 N ATOM 0 H LYS A 19 -2.043 4.747 2.652 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.044 2.711 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.804 3.837 4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.642 2.166 4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.687 2.760 6.688 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.237 4.364 6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.678 4.981 5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.127 3.378 6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.905 3.769 8.657 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.433 5.364 8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.402 5.467 9.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.784 5.971 7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.242 4.424 8.465 1.00 0.00 H new ATOM 308 N CYS A 20 -1.044 1.053 2.840 1.00 0.00 N ATOM 309 CA CYS A 20 -0.957 0.010 1.786 1.00 0.00 C ATOM 310 C CYS A 20 -1.269 -1.321 2.485 1.00 0.00 C ATOM 311 O CYS A 20 -0.527 -1.752 3.348 1.00 0.00 O ATOM 312 CB CYS A 20 0.459 0.040 1.216 1.00 0.00 C ATOM 313 SG CYS A 20 0.814 1.416 0.099 1.00 0.00 S ATOM 0 H CYS A 20 -0.441 0.882 3.644 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.652 0.161 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.166 0.075 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.638 -0.894 0.684 1.00 0.00 H new ATOM 318 N ASN A 21 -2.358 -1.931 2.093 1.00 0.00 N ATOM 319 CA ASN A 21 -2.775 -3.235 2.703 1.00 0.00 C ATOM 320 C ASN A 21 -1.833 -4.398 2.350 1.00 0.00 C ATOM 321 O ASN A 21 -0.881 -4.239 1.610 1.00 0.00 O ATOM 322 CB ASN A 21 -4.225 -3.563 2.232 1.00 0.00 C ATOM 323 CG ASN A 21 -4.390 -3.336 0.722 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.408 -3.647 -0.073 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.411 -2.875 0.253 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.984 -1.579 1.369 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.730 -3.123 3.786 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.462 -4.599 2.473 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.935 -2.939 2.775 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.188 -2.627 0.866 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.492 -2.735 -0.754 1.00 0.00 H new ATOM 332 N ARG A 22 -2.154 -5.535 2.912 1.00 0.00 N ATOM 333 CA ARG A 22 -1.376 -6.785 2.704 1.00 0.00 C ATOM 334 C ARG A 22 -1.339 -7.240 1.235 1.00 0.00 C ATOM 335 O ARG A 22 -0.547 -8.092 0.878 1.00 0.00 O ATOM 336 CB ARG A 22 -2.002 -7.877 3.593 1.00 0.00 C ATOM 337 CG ARG A 22 -3.479 -8.163 3.183 1.00 0.00 C ATOM 338 CD ARG A 22 -3.587 -9.557 2.540 1.00 0.00 C ATOM 339 NE ARG A 22 -3.301 -10.581 3.589 1.00 0.00 N ATOM 340 CZ ARG A 22 -2.504 -11.581 3.324 1.00 0.00 C ATOM 341 NH1 ARG A 22 -2.970 -12.598 2.652 1.00 0.00 N ATOM 342 NH2 ARG A 22 -1.270 -11.527 3.740 1.00 0.00 N ATOM 0 H ARG A 22 -2.957 -5.647 3.531 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.338 -6.597 2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.417 -8.793 3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.966 -7.564 4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.125 -8.107 4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.824 -7.403 2.482 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.583 -9.707 2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.880 -9.651 1.715 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.728 -10.499 4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.942 -12.603 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.362 -13.388 2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.943 -10.714 4.262 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.631 -12.298 3.543 1.00 0.00 H new ATOM 356 N PHE A 23 -2.193 -6.656 0.430 1.00 0.00 N ATOM 357 CA PHE A 23 -2.260 -7.005 -1.017 1.00 0.00 C ATOM 358 C PHE A 23 -1.297 -6.100 -1.798 1.00 0.00 C ATOM 359 O PHE A 23 -1.343 -6.047 -3.013 1.00 0.00 O ATOM 360 CB PHE A 23 -3.700 -6.791 -1.488 1.00 0.00 C ATOM 361 CG PHE A 23 -4.630 -7.854 -0.882 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.556 -9.171 -1.301 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.556 -7.507 0.085 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.394 -10.125 -0.764 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.396 -8.460 0.622 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.315 -9.771 0.199 1.00 0.00 C ATOM 0 H PHE A 23 -2.857 -5.940 0.724 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.971 -8.043 -1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.039 -5.796 -1.199 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.744 -6.839 -2.576 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.836 -9.454 -2.055 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.622 -6.483 0.422 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.329 -11.150 -1.098 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.118 -8.180 1.375 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.971 -10.518 0.621 1.00 0.00 H new ATOM 376 N ASN A 24 -0.451 -5.419 -1.059 1.00 0.00 N ATOM 377 CA ASN A 24 0.558 -4.485 -1.644 1.00 0.00 C ATOM 378 C ASN A 24 -0.115 -3.529 -2.629 1.00 0.00 C ATOM 379 O ASN A 24 0.377 -3.245 -3.703 1.00 0.00 O ATOM 380 CB ASN A 24 1.662 -5.335 -2.324 1.00 0.00 C ATOM 381 CG ASN A 24 2.530 -5.946 -1.217 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.702 -5.650 -1.096 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.991 -6.798 -0.387 1.00 0.00 N ATOM 0 H ASN A 24 -0.421 -5.477 -0.041 1.00 0.00 H new ATOM 0 HA ASN A 24 1.011 -3.869 -0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.218 -6.119 -2.938 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.267 -4.716 -2.987 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.553 -7.211 0.357 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.008 -7.051 -0.483 1.00 0.00 H new ATOM 390 N LYS A 25 -1.256 -3.081 -2.177 1.00 0.00 N ATOM 391 CA LYS A 25 -2.115 -2.132 -2.929 1.00 0.00 C ATOM 392 C LYS A 25 -2.487 -1.043 -1.919 1.00 0.00 C ATOM 393 O LYS A 25 -2.332 -1.242 -0.729 1.00 0.00 O ATOM 394 CB LYS A 25 -3.345 -2.897 -3.426 1.00 0.00 C ATOM 395 CG LYS A 25 -3.069 -3.490 -4.830 1.00 0.00 C ATOM 396 CD LYS A 25 -3.962 -4.734 -5.074 1.00 0.00 C ATOM 397 CE LYS A 25 -5.457 -4.346 -5.113 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.989 -4.188 -3.729 1.00 0.00 N ATOM 0 H LYS A 25 -1.641 -3.351 -1.272 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.631 -1.690 -3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.593 -3.696 -2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.206 -2.230 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.264 -2.738 -5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.018 -3.766 -4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.681 -5.208 -6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.794 -5.467 -4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.584 -3.416 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.024 -5.112 -5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.940 -4.605 -3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.359 -4.672 -3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.039 -3.177 -3.490 1.00 0.00 H new ATOM 412 N CYS A 26 -2.966 0.077 -2.393 1.00 0.00 N ATOM 413 CA CYS A 26 -3.334 1.165 -1.448 1.00 0.00 C ATOM 414 C CYS A 26 -4.653 0.869 -0.741 1.00 0.00 C ATOM 415 O CYS A 26 -5.340 -0.086 -1.049 1.00 0.00 O ATOM 416 CB CYS A 26 -3.421 2.466 -2.239 1.00 0.00 C ATOM 417 SG CYS A 26 -1.850 3.187 -2.768 1.00 0.00 S ATOM 0 H CYS A 26 -3.116 0.282 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.575 1.247 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.031 2.288 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.948 3.202 -1.631 1.00 0.00 H new ATOM 422 N VAL A 27 -4.948 1.721 0.203 1.00 0.00 N ATOM 423 CA VAL A 27 -6.197 1.599 1.011 1.00 0.00 C ATOM 424 C VAL A 27 -6.972 2.934 0.973 1.00 0.00 C ATOM 425 O VAL A 27 -8.182 2.862 1.114 1.00 0.00 O ATOM 426 CB VAL A 27 -5.781 1.217 2.457 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.027 0.861 3.292 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.852 -0.026 2.421 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.321 3.952 0.805 1.00 0.00 O ATOM 0 H VAL A 27 -4.361 2.516 0.454 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.858 0.831 0.610 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.264 2.067 2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.723 0.595 4.304 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.698 1.719 3.329 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.543 0.017 2.834 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.561 -0.292 3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.381 -0.862 1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.961 0.203 1.837 1.00 0.00 H new TER 439 VAL A 27