USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 ASN : amide:sc= -0.376 K(o=0.32,f=-1.7) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.695 K(o=0.32,f=-3.5) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.408 K(o=2.9,f=-7.1!) USER MOD Set 2.2: A 10 LYS NZ :NH3+ -166:sc= 2.45 (180deg=-0.0978) USER MOD Single : A 6 GLN : amide:sc= 3.15 K(o=3.1,f=-17!) USER MOD Single : A 19 SER OG : rot 180:sc= 1.67 USER MOD Single : A 20 GLN : amide:sc= -0.68 K(o=-0.68,f=-6.1!) USER MOD Single : A 26 SER OG : rot 51:sc= 0.64 USER MOD Single : A 27 THR OG1 : rot 101:sc= 1.25 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 85:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.022 3.140 2.464 1.00 0.00 N ATOM 19 CA GLN A 2 4.192 2.315 2.126 1.00 0.00 C ATOM 20 C GLN A 2 3.986 1.413 0.899 1.00 0.00 C ATOM 21 O GLN A 2 4.931 0.781 0.435 1.00 0.00 O ATOM 22 CB GLN A 2 4.593 1.525 3.380 1.00 0.00 C ATOM 23 CG GLN A 2 5.880 0.694 3.282 1.00 0.00 C ATOM 24 CD GLN A 2 7.076 1.466 2.730 1.00 0.00 C ATOM 25 OE1 GLN A 2 7.368 1.426 1.544 1.00 0.00 O ATOM 26 NE2 GLN A 2 7.834 2.163 3.547 1.00 0.00 N ATOM 0 HA GLN A 2 5.006 2.974 1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.703 2.228 4.206 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.773 0.855 3.638 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.131 0.314 4.272 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.694 -0.172 2.646 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.606 2.208 4.540 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.650 2.659 3.188 1.00 0.00 H new ATOM 35 N CYS A 3 2.795 1.366 0.309 1.00 0.00 N ATOM 36 CA CYS A 3 2.597 0.732 -0.989 1.00 0.00 C ATOM 37 C CYS A 3 1.349 1.286 -1.675 1.00 0.00 C ATOM 38 O CYS A 3 0.564 2.014 -1.064 1.00 0.00 O ATOM 39 CB CYS A 3 2.510 -0.781 -0.788 1.00 0.00 C ATOM 40 SG CYS A 3 1.065 -1.286 0.174 1.00 0.00 S ATOM 0 H CYS A 3 1.947 1.763 0.714 1.00 0.00 H new ATOM 0 HA CYS A 3 3.440 0.952 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.480 -1.270 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.413 -1.127 -0.285 1.00 0.00 H new ATOM 45 N GLY A 4 1.150 0.931 -2.943 1.00 0.00 N ATOM 46 CA GLY A 4 -0.050 1.317 -3.671 1.00 0.00 C ATOM 47 C GLY A 4 -0.193 2.832 -3.836 1.00 0.00 C ATOM 48 O GLY A 4 0.750 3.601 -3.649 1.00 0.00 O ATOM 0 H GLY A 4 1.809 0.374 -3.487 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.036 0.850 -4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.925 0.931 -3.148 1.00 0.00 H new ATOM 52 N ARG A 5 -1.391 3.257 -4.247 1.00 0.00 N ATOM 53 CA ARG A 5 -1.727 4.626 -4.651 1.00 0.00 C ATOM 54 C ARG A 5 -1.150 5.684 -3.698 1.00 0.00 C ATOM 55 O ARG A 5 -0.343 6.519 -4.101 1.00 0.00 O ATOM 56 CB ARG A 5 -3.255 4.765 -4.839 1.00 0.00 C ATOM 57 CG ARG A 5 -3.923 3.553 -5.533 1.00 0.00 C ATOM 58 CD ARG A 5 -4.644 2.545 -4.608 1.00 0.00 C ATOM 59 NE ARG A 5 -4.037 2.445 -3.272 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.849 1.402 -2.476 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.187 0.169 -2.762 1.00 0.00 N ATOM 62 NH2 ARG A 5 -3.278 1.598 -1.323 1.00 0.00 N ATOM 0 H ARG A 5 -2.191 2.627 -4.310 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.250 4.819 -5.612 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.718 4.911 -3.863 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.457 5.662 -5.425 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.645 3.929 -6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.158 3.016 -6.094 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.688 2.840 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.636 1.561 -5.078 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.703 3.331 -2.893 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.631 -0.044 -3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.006 -0.578 -2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.987 2.537 -1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.121 0.813 -0.691 1.00 0.00 H new ATOM 76 N GLN A 6 -1.478 5.588 -2.409 1.00 0.00 N ATOM 77 CA GLN A 6 -1.048 6.514 -1.358 1.00 0.00 C ATOM 78 C GLN A 6 0.439 6.357 -0.969 1.00 0.00 C ATOM 79 O GLN A 6 0.905 6.970 -0.006 1.00 0.00 O ATOM 80 CB GLN A 6 -1.961 6.387 -0.126 1.00 0.00 C ATOM 81 CG GLN A 6 -3.478 6.458 -0.376 1.00 0.00 C ATOM 82 CD GLN A 6 -4.113 5.093 -0.636 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.546 4.247 -1.315 1.00 0.00 O ATOM 84 NE2 GLN A 6 -5.300 4.823 -0.126 1.00 0.00 N ATOM 0 H GLN A 6 -2.071 4.838 -2.055 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.141 7.519 -1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.741 5.438 0.363 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.695 7.177 0.577 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.960 6.917 0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.668 7.108 -1.230 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.782 5.520 0.441 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.735 3.917 -0.299 1.00 0.00 H new ATOM 93 N ALA A 7 1.202 5.547 -1.708 1.00 0.00 N ATOM 94 CA ALA A 7 2.659 5.526 -1.681 1.00 0.00 C ATOM 95 C ALA A 7 3.246 5.712 -3.091 1.00 0.00 C ATOM 96 O ALA A 7 4.364 5.277 -3.359 1.00 0.00 O ATOM 97 CB ALA A 7 3.113 4.207 -1.062 1.00 0.00 C ATOM 0 H ALA A 7 0.807 4.869 -2.360 1.00 0.00 H new ATOM 0 HA ALA A 7 3.025 6.357 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.202 4.174 -1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.721 4.127 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.740 3.376 -1.661 1.00 0.00 H new ATOM 103 N GLY A 8 2.482 6.284 -4.032 1.00 0.00 N ATOM 104 CA GLY A 8 2.971 6.511 -5.391 1.00 0.00 C ATOM 105 C GLY A 8 2.973 5.252 -6.260 1.00 0.00 C ATOM 106 O GLY A 8 3.509 5.271 -7.363 1.00 0.00 O ATOM 0 H GLY A 8 1.524 6.596 -3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.352 7.271 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.984 6.910 -5.342 1.00 0.00 H new ATOM 110 N GLY A 9 2.380 4.153 -5.782 1.00 0.00 N ATOM 111 CA GLY A 9 2.216 2.924 -6.551 1.00 0.00 C ATOM 112 C GLY A 9 3.206 1.815 -6.196 1.00 0.00 C ATOM 113 O GLY A 9 3.144 0.755 -6.812 1.00 0.00 O ATOM 0 H GLY A 9 1.997 4.096 -4.838 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.203 2.550 -6.402 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.317 3.158 -7.611 1.00 0.00 H new ATOM 117 N LYS A 10 4.123 2.013 -5.235 1.00 0.00 N ATOM 118 CA LYS A 10 5.139 0.984 -4.973 1.00 0.00 C ATOM 119 C LYS A 10 4.540 -0.321 -4.442 1.00 0.00 C ATOM 120 O LYS A 10 3.433 -0.353 -3.901 1.00 0.00 O ATOM 121 CB LYS A 10 6.270 1.503 -4.068 1.00 0.00 C ATOM 122 CG LYS A 10 5.887 1.636 -2.592 1.00 0.00 C ATOM 123 CD LYS A 10 7.113 1.932 -1.717 1.00 0.00 C ATOM 124 CE LYS A 10 7.931 0.677 -1.363 1.00 0.00 C ATOM 125 NZ LYS A 10 7.160 -0.254 -0.507 1.00 0.00 N ATOM 0 H LYS A 10 4.182 2.844 -4.647 1.00 0.00 H new ATOM 0 HA LYS A 10 5.583 0.748 -5.940 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.123 0.829 -4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.596 2.476 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.154 2.435 -2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.411 0.715 -2.254 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.757 2.642 -2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.785 2.414 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.230 0.167 -2.279 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.846 0.972 -0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.803 -0.960 -0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.697 0.279 0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.438 -0.735 -1.080 1.00 0.00 H new ATOM 139 N LEU A 11 5.321 -1.392 -4.562 1.00 0.00 N ATOM 140 CA LEU A 11 4.951 -2.742 -4.152 1.00 0.00 C ATOM 141 C LEU A 11 5.407 -3.038 -2.715 1.00 0.00 C ATOM 142 O LEU A 11 5.903 -2.159 -2.005 1.00 0.00 O ATOM 143 CB LEU A 11 5.535 -3.744 -5.164 1.00 0.00 C ATOM 144 CG LEU A 11 5.156 -3.444 -6.624 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.733 -4.532 -7.525 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.642 -3.406 -6.823 1.00 0.00 C ATOM 0 H LEU A 11 6.259 -1.341 -4.960 1.00 0.00 H new ATOM 0 HA LEU A 11 3.865 -2.838 -4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.621 -3.746 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.192 -4.746 -4.908 1.00 0.00 H new ATOM 0 HG LEU A 11 5.562 -2.465 -6.877 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.467 -4.325 -8.562 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.818 -4.550 -7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.326 -5.500 -7.233 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.418 -3.191 -7.868 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.215 -4.371 -6.551 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.212 -2.628 -6.192 1.00 0.00 H new ATOM 158 N CYS A 12 5.218 -4.289 -2.296 1.00 0.00 N ATOM 159 CA CYS A 12 5.579 -4.811 -0.989 1.00 0.00 C ATOM 160 C CYS A 12 6.625 -5.925 -1.120 1.00 0.00 C ATOM 161 O CYS A 12 6.797 -6.478 -2.207 1.00 0.00 O ATOM 162 CB CYS A 12 4.286 -5.342 -0.377 1.00 0.00 C ATOM 163 SG CYS A 12 3.137 -4.018 0.046 1.00 0.00 S ATOM 0 H CYS A 12 4.788 -4.996 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 12 6.025 -4.041 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.808 -6.025 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.520 -5.918 0.519 1.00 0.00 H new ATOM 168 N PRO A 13 7.329 -6.269 -0.031 1.00 0.00 N ATOM 169 CA PRO A 13 8.413 -7.239 -0.077 1.00 0.00 C ATOM 170 C PRO A 13 7.925 -8.692 -0.006 1.00 0.00 C ATOM 171 O PRO A 13 6.736 -8.977 0.176 1.00 0.00 O ATOM 172 CB PRO A 13 9.305 -6.877 1.114 1.00 0.00 C ATOM 173 CG PRO A 13 8.309 -6.329 2.133 1.00 0.00 C ATOM 174 CD PRO A 13 7.292 -5.596 1.259 1.00 0.00 C ATOM 0 HA PRO A 13 8.946 -7.190 -1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.838 -7.747 1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.057 -6.135 0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.843 -7.127 2.712 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.788 -5.657 2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.295 -5.641 1.696 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.549 -4.541 1.159 1.00 0.00 H new ATOM 182 N ASN A 14 8.889 -9.615 -0.131 1.00 0.00 N ATOM 183 CA ASN A 14 8.709 -11.066 -0.096 1.00 0.00 C ATOM 184 C ASN A 14 7.704 -11.530 -1.168 1.00 0.00 C ATOM 185 O ASN A 14 8.108 -11.915 -2.261 1.00 0.00 O ATOM 186 CB ASN A 14 8.408 -11.500 1.359 1.00 0.00 C ATOM 187 CG ASN A 14 7.505 -12.714 1.455 1.00 0.00 C ATOM 188 OD1 ASN A 14 6.344 -12.586 1.808 1.00 0.00 O ATOM 189 ND2 ASN A 14 7.960 -13.867 1.016 1.00 0.00 N ATOM 0 H ASN A 14 9.865 -9.352 -0.266 1.00 0.00 H new ATOM 0 HA ASN A 14 9.625 -11.586 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.348 -11.716 1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.943 -10.669 1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.339 -14.675 0.966 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.934 -13.954 0.725 1.00 0.00 H new ATOM 196 N ASN A 15 6.411 -11.484 -0.858 1.00 0.00 N ATOM 197 CA ASN A 15 5.306 -11.837 -1.739 1.00 0.00 C ATOM 198 C ASN A 15 3.989 -11.263 -1.193 1.00 0.00 C ATOM 199 O ASN A 15 2.928 -11.849 -1.410 1.00 0.00 O ATOM 200 CB ASN A 15 5.265 -13.367 -1.950 1.00 0.00 C ATOM 201 CG ASN A 15 4.986 -14.181 -0.692 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.821 -14.940 -0.215 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.796 -14.071 -0.139 1.00 0.00 N ATOM 0 H ASN A 15 6.091 -11.184 0.063 1.00 0.00 H new ATOM 0 HA ASN A 15 5.455 -11.390 -2.722 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.499 -13.597 -2.691 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.219 -13.687 -2.368 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.566 -14.619 0.690 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.104 -13.438 -0.540 1.00 0.00 H new ATOM 210 N LEU A 16 4.045 -10.197 -0.386 1.00 0.00 N ATOM 211 CA LEU A 16 2.858 -9.718 0.306 1.00 0.00 C ATOM 212 C LEU A 16 1.969 -8.873 -0.612 1.00 0.00 C ATOM 213 O LEU A 16 2.418 -8.330 -1.621 1.00 0.00 O ATOM 214 CB LEU A 16 3.290 -8.910 1.532 1.00 0.00 C ATOM 215 CG LEU A 16 4.211 -9.666 2.504 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.616 -8.723 3.634 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.517 -10.878 3.120 1.00 0.00 C ATOM 0 H LEU A 16 4.892 -9.660 -0.202 1.00 0.00 H new ATOM 0 HA LEU A 16 2.265 -10.577 0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.801 -8.008 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.399 -8.589 2.072 1.00 0.00 H new ATOM 0 HG LEU A 16 5.078 -10.013 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.270 -9.249 4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.143 -7.864 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.725 -8.382 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.203 -11.383 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.635 -10.551 3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.217 -11.566 2.330 1.00 0.00 H new ATOM 229 N CYS A 17 0.710 -8.707 -0.213 1.00 0.00 N ATOM 230 CA CYS A 17 -0.212 -7.774 -0.825 1.00 0.00 C ATOM 231 C CYS A 17 -0.026 -6.369 -0.236 1.00 0.00 C ATOM 232 O CYS A 17 0.864 -6.110 0.578 1.00 0.00 O ATOM 233 CB CYS A 17 -1.659 -8.243 -0.618 1.00 0.00 C ATOM 234 SG CYS A 17 -2.059 -10.003 -0.718 1.00 0.00 S ATOM 0 H CYS A 17 0.301 -9.231 0.561 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.003 -7.735 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.976 -7.893 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.276 -7.728 -1.354 1.00 0.00 H new ATOM 239 N CYS A 18 -0.911 -5.472 -0.658 1.00 0.00 N ATOM 240 CA CYS A 18 -0.934 -4.058 -0.336 1.00 0.00 C ATOM 241 C CYS A 18 -2.378 -3.614 -0.088 1.00 0.00 C ATOM 242 O CYS A 18 -3.263 -3.892 -0.897 1.00 0.00 O ATOM 243 CB CYS A 18 -0.364 -3.274 -1.517 1.00 0.00 C ATOM 244 SG CYS A 18 -0.388 -1.492 -1.225 1.00 0.00 S ATOM 0 H CYS A 18 -1.680 -5.735 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.339 -3.874 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.660 -3.596 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.940 -3.502 -2.414 1.00 0.00 H new ATOM 249 N SER A 19 -2.615 -2.910 1.015 1.00 0.00 N ATOM 250 CA SER A 19 -3.951 -2.533 1.445 1.00 0.00 C ATOM 251 C SER A 19 -4.570 -1.476 0.530 1.00 0.00 C ATOM 252 O SER A 19 -3.876 -0.737 -0.173 1.00 0.00 O ATOM 253 CB SER A 19 -3.889 -2.043 2.899 1.00 0.00 C ATOM 254 OG SER A 19 -3.306 -0.766 3.047 1.00 0.00 O ATOM 0 H SER A 19 -1.876 -2.584 1.638 1.00 0.00 H new ATOM 0 HA SER A 19 -4.598 -3.408 1.384 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.899 -2.020 3.308 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.322 -2.762 3.491 1.00 0.00 H new ATOM 0 HG SER A 19 -3.301 -0.517 3.995 1.00 0.00 H new ATOM 260 N GLN A 20 -5.896 -1.348 0.576 1.00 0.00 N ATOM 261 CA GLN A 20 -6.628 -0.182 0.078 1.00 0.00 C ATOM 262 C GLN A 20 -6.047 1.148 0.583 1.00 0.00 C ATOM 263 O GLN A 20 -6.019 2.130 -0.162 1.00 0.00 O ATOM 264 CB GLN A 20 -8.121 -0.310 0.436 1.00 0.00 C ATOM 265 CG GLN A 20 -8.472 -0.180 1.930 1.00 0.00 C ATOM 266 CD GLN A 20 -7.628 -1.048 2.860 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.824 -0.536 3.626 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.704 -2.361 2.752 1.00 0.00 N ATOM 0 H GLN A 20 -6.504 -2.066 0.968 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.518 -0.165 -1.006 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.672 0.453 -0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.477 -1.278 0.083 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.359 0.863 2.227 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.522 -0.439 2.067 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.377 -2.782 2.111 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.090 -2.955 3.309 1.00 0.00 H new ATOM 277 N TRP A 21 -5.529 1.190 1.817 1.00 0.00 N ATOM 278 CA TRP A 21 -4.905 2.402 2.337 1.00 0.00 C ATOM 279 C TRP A 21 -3.446 2.574 1.924 1.00 0.00 C ATOM 280 O TRP A 21 -3.009 3.706 1.772 1.00 0.00 O ATOM 281 CB TRP A 21 -5.117 2.525 3.850 1.00 0.00 C ATOM 282 CG TRP A 21 -6.193 3.517 4.133 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.475 3.242 4.463 1.00 0.00 C ATOM 284 CD2 TRP A 21 -6.123 4.959 3.932 1.00 0.00 C ATOM 285 NE1 TRP A 21 -8.208 4.414 4.450 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.429 5.499 4.101 1.00 0.00 C ATOM 287 CE3 TRP A 21 -5.090 5.857 3.585 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -7.707 6.860 3.919 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -5.353 7.230 3.418 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.659 7.731 3.574 1.00 0.00 C ATOM 0 H TRP A 21 -5.532 0.403 2.466 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.417 3.240 1.864 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.386 1.555 4.268 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.190 2.834 4.332 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.864 2.263 4.699 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.202 4.470 4.671 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -4.085 5.486 3.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.712 7.235 4.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.547 7.904 3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.856 8.783 3.429 1.00 0.00 H new ATOM 301 N GLY A 22 -2.711 1.496 1.649 1.00 0.00 N ATOM 302 CA GLY A 22 -1.339 1.592 1.144 1.00 0.00 C ATOM 303 C GLY A 22 -0.297 1.000 2.072 1.00 0.00 C ATOM 304 O GLY A 22 0.801 1.548 2.189 1.00 0.00 O ATOM 0 H GLY A 22 -3.045 0.540 1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.281 1.086 0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.100 2.641 0.968 1.00 0.00 H new ATOM 308 N TRP A 23 -0.623 -0.111 2.736 1.00 0.00 N ATOM 309 CA TRP A 23 0.301 -0.750 3.664 1.00 0.00 C ATOM 310 C TRP A 23 0.372 -2.257 3.399 1.00 0.00 C ATOM 311 O TRP A 23 -0.545 -2.819 2.810 1.00 0.00 O ATOM 312 CB TRP A 23 -0.191 -0.396 5.060 1.00 0.00 C ATOM 313 CG TRP A 23 -0.233 1.080 5.339 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.311 1.890 5.217 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.863 1.950 5.742 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.004 3.120 5.764 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.339 3.242 6.023 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.245 1.771 5.925 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.139 4.298 6.481 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.063 2.817 6.396 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.512 4.081 6.671 1.00 0.00 C ATOM 0 H TRP A 23 -1.522 -0.584 2.645 1.00 0.00 H new ATOM 0 HA TRP A 23 1.326 -0.398 3.543 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.190 -0.810 5.197 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.456 -0.876 5.794 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.254 1.619 4.767 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.691 3.850 5.953 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.689 0.812 5.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.704 5.265 6.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.119 2.647 6.547 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.143 4.882 7.027 1.00 0.00 H new ATOM 332 N CYS A 24 1.463 -2.928 3.769 1.00 0.00 N ATOM 333 CA CYS A 24 1.773 -4.234 3.183 1.00 0.00 C ATOM 334 C CYS A 24 1.285 -5.414 4.025 1.00 0.00 C ATOM 335 O CYS A 24 1.368 -5.375 5.252 1.00 0.00 O ATOM 336 CB CYS A 24 3.292 -4.320 3.004 1.00 0.00 C ATOM 337 SG CYS A 24 3.950 -3.221 1.731 1.00 0.00 S ATOM 0 H CYS A 24 2.137 -2.597 4.459 1.00 0.00 H new ATOM 0 HA CYS A 24 1.247 -4.307 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.772 -4.086 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.560 -5.347 2.756 1.00 0.00 H new ATOM 342 N GLY A 25 0.874 -6.512 3.384 1.00 0.00 N ATOM 343 CA GLY A 25 0.508 -7.724 4.117 1.00 0.00 C ATOM 344 C GLY A 25 -0.133 -8.805 3.255 1.00 0.00 C ATOM 345 O GLY A 25 -0.554 -8.537 2.140 1.00 0.00 O ATOM 0 H GLY A 25 0.787 -6.586 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.401 -8.133 4.589 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.182 -7.457 4.918 1.00 0.00 H new ATOM 349 N SER A 26 -0.226 -10.036 3.762 1.00 0.00 N ATOM 350 CA SER A 26 -0.858 -11.158 3.059 1.00 0.00 C ATOM 351 C SER A 26 -2.058 -11.667 3.853 1.00 0.00 C ATOM 352 O SER A 26 -2.109 -12.841 4.221 1.00 0.00 O ATOM 353 CB SER A 26 0.157 -12.282 2.842 1.00 0.00 C ATOM 354 OG SER A 26 0.519 -12.829 4.093 1.00 0.00 O ATOM 0 H SER A 26 0.138 -10.286 4.681 1.00 0.00 H new ATOM 0 HA SER A 26 -1.208 -10.814 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.270 -13.055 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.040 -11.898 2.331 1.00 0.00 H new ATOM 0 HG SER A 26 -0.290 -13.050 4.600 1.00 0.00 H new ATOM 360 N THR A 27 -2.975 -10.761 4.179 1.00 0.00 N ATOM 361 CA THR A 27 -4.153 -11.004 5.012 1.00 0.00 C ATOM 362 C THR A 27 -5.283 -10.125 4.485 1.00 0.00 C ATOM 363 O THR A 27 -5.037 -9.242 3.668 1.00 0.00 O ATOM 364 CB THR A 27 -3.844 -10.657 6.473 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.407 -9.330 6.549 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.710 -11.497 7.056 1.00 0.00 C ATOM 0 H THR A 27 -2.917 -9.795 3.857 1.00 0.00 H new ATOM 0 HA THR A 27 -4.441 -12.054 4.971 1.00 0.00 H new ATOM 0 HB THR A 27 -4.763 -10.842 7.029 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.143 -8.760 6.857 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.537 -11.206 8.092 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.981 -12.552 7.016 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.801 -11.333 6.477 1.00 0.00 H new ATOM 374 N ASP A 28 -6.526 -10.364 4.890 1.00 0.00 N ATOM 375 CA ASP A 28 -7.701 -9.864 4.174 1.00 0.00 C ATOM 376 C ASP A 28 -7.760 -8.337 4.021 1.00 0.00 C ATOM 377 O ASP A 28 -8.091 -7.834 2.948 1.00 0.00 O ATOM 378 CB ASP A 28 -8.962 -10.379 4.885 1.00 0.00 C ATOM 379 CG ASP A 28 -8.918 -11.894 5.104 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.959 -12.335 5.784 1.00 0.00 O ATOM 381 OD2 ASP A 28 -9.815 -12.583 4.574 1.00 0.00 O ATOM 0 H ASP A 28 -6.750 -10.909 5.723 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.633 -10.244 3.155 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.067 -9.876 5.847 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.842 -10.123 4.294 1.00 0.00 H new ATOM 386 N GLU A 29 -7.399 -7.578 5.052 1.00 0.00 N ATOM 387 CA GLU A 29 -7.421 -6.114 5.037 1.00 0.00 C ATOM 388 C GLU A 29 -6.189 -5.534 4.336 1.00 0.00 C ATOM 389 O GLU A 29 -6.270 -4.484 3.694 1.00 0.00 O ATOM 390 CB GLU A 29 -7.555 -5.574 6.473 1.00 0.00 C ATOM 391 CG GLU A 29 -6.276 -5.567 7.331 1.00 0.00 C ATOM 392 CD GLU A 29 -5.716 -6.963 7.633 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.405 -7.696 6.660 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.572 -7.293 8.826 1.00 0.00 O ATOM 0 H GLU A 29 -7.077 -7.968 5.938 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.290 -5.793 4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.934 -4.553 6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.309 -6.167 6.991 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.511 -4.984 6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.486 -5.060 8.273 1.00 0.00 H new ATOM 401 N TYR A 30 -5.062 -6.245 4.414 1.00 0.00 N ATOM 402 CA TYR A 30 -3.843 -5.884 3.698 1.00 0.00 C ATOM 403 C TYR A 30 -3.813 -6.405 2.260 1.00 0.00 C ATOM 404 O TYR A 30 -2.997 -5.941 1.471 1.00 0.00 O ATOM 405 CB TYR A 30 -2.614 -6.345 4.482 1.00 0.00 C ATOM 406 CG TYR A 30 -2.380 -5.541 5.744 1.00 0.00 C ATOM 407 CD1 TYR A 30 -1.966 -4.203 5.637 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.682 -6.073 7.009 1.00 0.00 C ATOM 409 CE1 TYR A 30 -1.959 -3.377 6.774 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.724 -5.235 8.137 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.377 -3.885 8.012 1.00 0.00 C ATOM 412 OH TYR A 30 -2.477 -3.054 9.081 1.00 0.00 O ATOM 0 H TYR A 30 -4.972 -7.090 4.978 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.828 -4.797 3.620 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.731 -7.396 4.744 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.734 -6.272 3.843 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.653 -3.809 4.681 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.882 -7.129 7.115 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.632 -2.351 6.694 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.023 -5.631 9.096 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.781 -3.561 9.863 1.00 0.00 H new ATOM 422 N CYS A 31 -4.713 -7.315 1.885 1.00 0.00 N ATOM 423 CA CYS A 31 -4.852 -7.776 0.507 1.00 0.00 C ATOM 424 C CYS A 31 -6.095 -7.182 -0.169 1.00 0.00 C ATOM 425 O CYS A 31 -6.100 -6.993 -1.382 1.00 0.00 O ATOM 426 CB CYS A 31 -4.807 -9.310 0.474 1.00 0.00 C ATOM 427 SG CYS A 31 -4.083 -9.995 -1.044 1.00 0.00 S ATOM 0 H CYS A 31 -5.368 -7.753 2.533 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.011 -7.412 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.233 -9.665 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.820 -9.696 0.587 1.00 0.00 H new ATOM 432 N SER A 32 -7.110 -6.760 0.594 1.00 0.00 N ATOM 433 CA SER A 32 -8.158 -5.888 0.061 1.00 0.00 C ATOM 434 C SER A 32 -7.545 -4.553 -0.352 1.00 0.00 C ATOM 435 O SER A 32 -7.632 -3.567 0.381 1.00 0.00 O ATOM 436 CB SER A 32 -9.268 -5.661 1.091 1.00 0.00 C ATOM 437 OG SER A 32 -9.963 -6.865 1.316 1.00 0.00 O ATOM 0 H SER A 32 -7.226 -7.008 1.577 1.00 0.00 H new ATOM 0 HA SER A 32 -8.603 -6.373 -0.808 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.841 -5.297 2.025 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.956 -4.894 0.735 1.00 0.00 H new ATOM 0 HG SER A 32 -9.494 -7.391 1.997 1.00 0.00 H new