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 15 ASN : amide:sc= 0.981 K(o=2.9,f=1.4) USER MOD Set 1.2: A 26 SER OG : rot -46:sc= 1.89 USER MOD Single : A 2 GLN : amide:sc= 0.0861 K(o=0.086,f=-5.2!) USER MOD Single : A 6 GLN : amide:sc= 0.225 K(o=0.22,f=-14!) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 2.37 (180deg=1.55) USER MOD Single : A 14 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.6!) USER MOD Single : A 19 SER OG : rot 180:sc= 1.96 USER MOD Single : A 20 GLN : amide:sc= 1.49! C(o=1.5!,f=-5.3!) USER MOD Single : A 27 THR OG1 : rot 159:sc= 1.23 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 82:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.412 2.250 2.444 1.00 0.00 N ATOM 19 CA GLN A 2 4.576 1.897 1.623 1.00 0.00 C ATOM 20 C GLN A 2 4.208 1.618 0.162 1.00 0.00 C ATOM 21 O GLN A 2 5.104 1.514 -0.671 1.00 0.00 O ATOM 22 CB GLN A 2 5.315 0.659 2.160 1.00 0.00 C ATOM 23 CG GLN A 2 5.529 0.612 3.676 1.00 0.00 C ATOM 24 CD GLN A 2 4.458 -0.226 4.365 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.282 -0.180 4.030 1.00 0.00 O ATOM 26 NE2 GLN A 2 4.825 -1.051 5.322 1.00 0.00 N ATOM 0 HA GLN A 2 5.224 2.772 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.758 -0.230 1.864 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.289 0.602 1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.513 0.197 3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.515 1.625 4.078 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.803 -1.097 5.609 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.132 -1.645 5.777 1.00 0.00 H new ATOM 35 N CYS A 3 2.922 1.464 -0.172 1.00 0.00 N ATOM 36 CA CYS A 3 2.545 0.845 -1.436 1.00 0.00 C ATOM 37 C CYS A 3 1.264 1.443 -2.026 1.00 0.00 C ATOM 38 O CYS A 3 0.562 2.224 -1.380 1.00 0.00 O ATOM 39 CB CYS A 3 2.414 -0.661 -1.182 1.00 0.00 C ATOM 40 SG CYS A 3 1.156 -1.091 0.049 1.00 0.00 S ATOM 0 H CYS A 3 2.138 1.757 0.411 1.00 0.00 H new ATOM 0 HA CYS A 3 3.312 1.039 -2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.174 -1.158 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.378 -1.049 -0.853 1.00 0.00 H new ATOM 45 N GLY A 4 0.957 1.063 -3.268 1.00 0.00 N ATOM 46 CA GLY A 4 -0.275 1.395 -3.978 1.00 0.00 C ATOM 47 C GLY A 4 -0.594 2.887 -4.045 1.00 0.00 C ATOM 48 O GLY A 4 -0.312 3.539 -5.049 1.00 0.00 O ATOM 0 H GLY A 4 1.589 0.491 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.208 1.006 -4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.106 0.882 -3.494 1.00 0.00 H new ATOM 52 N ARG A 5 -1.219 3.412 -2.987 1.00 0.00 N ATOM 53 CA ARG A 5 -1.879 4.715 -2.970 1.00 0.00 C ATOM 54 C ARG A 5 -0.911 5.863 -2.682 1.00 0.00 C ATOM 55 O ARG A 5 -0.239 6.333 -3.592 1.00 0.00 O ATOM 56 CB ARG A 5 -3.032 4.690 -1.965 1.00 0.00 C ATOM 57 CG ARG A 5 -4.299 3.984 -2.458 1.00 0.00 C ATOM 58 CD ARG A 5 -5.367 3.965 -1.353 1.00 0.00 C ATOM 59 NE ARG A 5 -5.573 5.295 -0.747 1.00 0.00 N ATOM 60 CZ ARG A 5 -6.452 5.637 0.180 1.00 0.00 C ATOM 61 NH1 ARG A 5 -7.364 4.811 0.637 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.378 6.844 0.678 1.00 0.00 N ATOM 0 H ARG A 5 -1.280 2.925 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.275 4.904 -3.968 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.691 4.199 -1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.285 5.716 -1.698 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.688 4.494 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.061 2.964 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.309 3.608 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.072 3.257 -0.578 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.964 6.040 -1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.416 3.858 0.276 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.021 5.122 1.353 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.658 7.488 0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.040 7.141 1.395 1.00 0.00 H new ATOM 76 N GLN A 6 -0.827 6.349 -1.438 1.00 0.00 N ATOM 77 CA GLN A 6 -0.112 7.600 -1.163 1.00 0.00 C ATOM 78 C GLN A 6 1.412 7.455 -1.302 1.00 0.00 C ATOM 79 O GLN A 6 2.113 8.455 -1.411 1.00 0.00 O ATOM 80 CB GLN A 6 -0.505 8.173 0.208 1.00 0.00 C ATOM 81 CG GLN A 6 -1.952 8.701 0.273 1.00 0.00 C ATOM 82 CD GLN A 6 -2.981 7.585 0.376 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.967 7.510 -0.352 1.00 0.00 O ATOM 84 NE2 GLN A 6 -2.758 6.660 1.277 1.00 0.00 N ATOM 0 H GLN A 6 -1.238 5.903 -0.618 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.421 8.314 -1.926 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.377 7.399 0.965 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.179 8.983 0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.054 9.364 1.132 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.157 9.297 -0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.939 6.723 1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.404 5.877 1.374 1.00 0.00 H new ATOM 93 N ALA A 7 1.935 6.227 -1.392 1.00 0.00 N ATOM 94 CA ALA A 7 3.323 6.000 -1.783 1.00 0.00 C ATOM 95 C ALA A 7 3.540 6.119 -3.305 1.00 0.00 C ATOM 96 O ALA A 7 4.680 6.172 -3.767 1.00 0.00 O ATOM 97 CB ALA A 7 3.743 4.618 -1.274 1.00 0.00 C ATOM 0 H ALA A 7 1.411 5.374 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 7 3.944 6.776 -1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.779 4.426 -1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.650 4.586 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.100 3.857 -1.716 1.00 0.00 H new ATOM 103 N GLY A 8 2.468 6.164 -4.104 1.00 0.00 N ATOM 104 CA GLY A 8 2.531 6.313 -5.552 1.00 0.00 C ATOM 105 C GLY A 8 2.987 5.043 -6.264 1.00 0.00 C ATOM 106 O GLY A 8 4.077 5.016 -6.837 1.00 0.00 O ATOM 0 H GLY A 8 1.514 6.096 -3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.548 6.599 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.214 7.126 -5.798 1.00 0.00 H new ATOM 110 N GLY A 9 2.156 4.000 -6.232 1.00 0.00 N ATOM 111 CA GLY A 9 2.273 2.842 -7.123 1.00 0.00 C ATOM 112 C GLY A 9 3.254 1.747 -6.693 1.00 0.00 C ATOM 113 O GLY A 9 3.511 0.834 -7.472 1.00 0.00 O ATOM 0 H GLY A 9 1.374 3.934 -5.580 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.286 2.393 -7.231 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.570 3.199 -8.109 1.00 0.00 H new ATOM 117 N LYS A 10 3.832 1.813 -5.487 1.00 0.00 N ATOM 118 CA LYS A 10 4.838 0.825 -5.063 1.00 0.00 C ATOM 119 C LYS A 10 4.174 -0.488 -4.638 1.00 0.00 C ATOM 120 O LYS A 10 2.981 -0.522 -4.338 1.00 0.00 O ATOM 121 CB LYS A 10 5.735 1.393 -3.948 1.00 0.00 C ATOM 122 CG LYS A 10 6.822 2.346 -4.467 1.00 0.00 C ATOM 123 CD LYS A 10 6.197 3.546 -5.177 1.00 0.00 C ATOM 124 CE LYS A 10 7.177 4.692 -5.412 1.00 0.00 C ATOM 125 NZ LYS A 10 6.425 5.892 -5.840 1.00 0.00 N ATOM 0 H LYS A 10 3.625 2.531 -4.793 1.00 0.00 H new ATOM 0 HA LYS A 10 5.478 0.606 -5.918 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.113 1.922 -3.225 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.209 0.567 -3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.438 2.690 -3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.481 1.814 -5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.793 3.221 -6.136 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.358 3.912 -4.585 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.734 4.903 -4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.906 4.414 -6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.086 6.596 -6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.735 5.627 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.925 6.298 -5.023 1.00 0.00 H new ATOM 139 N LEU A 11 4.964 -1.561 -4.587 1.00 0.00 N ATOM 140 CA LEU A 11 4.524 -2.912 -4.244 1.00 0.00 C ATOM 141 C LEU A 11 5.202 -3.385 -2.952 1.00 0.00 C ATOM 142 O LEU A 11 6.004 -2.660 -2.369 1.00 0.00 O ATOM 143 CB LEU A 11 4.836 -3.856 -5.419 1.00 0.00 C ATOM 144 CG LEU A 11 4.214 -3.418 -6.754 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.613 -4.412 -7.842 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.688 -3.378 -6.683 1.00 0.00 C ATOM 0 H LEU A 11 5.962 -1.511 -4.791 1.00 0.00 H new ATOM 0 HA LEU A 11 3.448 -2.915 -4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.917 -3.925 -5.539 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.478 -4.856 -5.174 1.00 0.00 H new ATOM 0 HG LEU A 11 4.580 -2.416 -6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.175 -4.107 -8.792 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.699 -4.434 -7.934 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.251 -5.405 -7.578 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.287 -3.064 -7.647 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.309 -4.370 -6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.378 -2.671 -5.913 1.00 0.00 H new ATOM 158 N CYS A 12 4.876 -4.598 -2.501 1.00 0.00 N ATOM 159 CA CYS A 12 5.356 -5.151 -1.244 1.00 0.00 C ATOM 160 C CYS A 12 6.209 -6.411 -1.478 1.00 0.00 C ATOM 161 O CYS A 12 6.103 -7.035 -2.533 1.00 0.00 O ATOM 162 CB CYS A 12 4.110 -5.454 -0.414 1.00 0.00 C ATOM 163 SG CYS A 12 3.099 -3.997 -0.065 1.00 0.00 S ATOM 0 H CYS A 12 4.260 -5.230 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 12 6.008 -4.450 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.502 -6.189 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.414 -5.909 0.529 1.00 0.00 H new ATOM 168 N PRO A 13 7.067 -6.790 -0.518 1.00 0.00 N ATOM 169 CA PRO A 13 8.076 -7.826 -0.721 1.00 0.00 C ATOM 170 C PRO A 13 7.598 -9.250 -0.397 1.00 0.00 C ATOM 171 O PRO A 13 6.534 -9.464 0.188 1.00 0.00 O ATOM 172 CB PRO A 13 9.226 -7.417 0.206 1.00 0.00 C ATOM 173 CG PRO A 13 8.489 -6.783 1.385 1.00 0.00 C ATOM 174 CD PRO A 13 7.357 -6.031 0.688 1.00 0.00 C ATOM 0 HA PRO A 13 8.354 -7.881 -1.774 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.824 -8.275 0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.904 -6.712 -0.275 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.112 -7.533 2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.133 -6.113 1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.478 -5.964 1.329 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.655 -5.011 0.447 1.00 0.00 H new ATOM 182 N ASN A 14 8.456 -10.221 -0.732 1.00 0.00 N ATOM 183 CA ASN A 14 8.417 -11.643 -0.374 1.00 0.00 C ATOM 184 C ASN A 14 7.106 -12.366 -0.701 1.00 0.00 C ATOM 185 O ASN A 14 7.068 -13.203 -1.598 1.00 0.00 O ATOM 186 CB ASN A 14 8.822 -11.805 1.102 1.00 0.00 C ATOM 187 CG ASN A 14 10.255 -11.361 1.354 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.906 -10.754 0.518 1.00 0.00 O ATOM 189 ND2 ASN A 14 10.790 -11.661 2.520 1.00 0.00 N ATOM 0 H ASN A 14 9.268 -10.012 -1.313 1.00 0.00 H new ATOM 0 HA ASN A 14 9.141 -12.145 -1.016 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.147 -11.222 1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.709 -12.849 1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.750 -11.386 2.726 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.244 -12.168 3.216 1.00 0.00 H new ATOM 196 N ASN A 15 6.047 -12.076 0.049 1.00 0.00 N ATOM 197 CA ASN A 15 4.733 -12.691 -0.119 1.00 0.00 C ATOM 198 C ASN A 15 3.579 -11.707 0.119 1.00 0.00 C ATOM 199 O ASN A 15 2.433 -12.140 0.258 1.00 0.00 O ATOM 200 CB ASN A 15 4.634 -13.926 0.800 1.00 0.00 C ATOM 201 CG ASN A 15 4.361 -13.603 2.266 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.243 -13.656 3.107 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.123 -13.278 2.586 1.00 0.00 N ATOM 0 H ASN A 15 6.078 -11.393 0.806 1.00 0.00 H new ATOM 0 HA ASN A 15 4.632 -13.005 -1.158 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.841 -14.576 0.430 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.565 -14.489 0.732 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.886 -13.064 3.555 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.403 -13.241 1.865 1.00 0.00 H new ATOM 210 N LEU A 16 3.867 -10.414 0.286 1.00 0.00 N ATOM 211 CA LEU A 16 2.903 -9.480 0.835 1.00 0.00 C ATOM 212 C LEU A 16 2.083 -8.790 -0.259 1.00 0.00 C ATOM 213 O LEU A 16 2.490 -8.671 -1.412 1.00 0.00 O ATOM 214 CB LEU A 16 3.662 -8.461 1.695 1.00 0.00 C ATOM 215 CG LEU A 16 4.498 -9.064 2.837 1.00 0.00 C ATOM 216 CD1 LEU A 16 5.161 -7.936 3.625 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.663 -9.864 3.831 1.00 0.00 C ATOM 0 H LEU A 16 4.766 -9.997 0.045 1.00 0.00 H new ATOM 0 HA LEU A 16 2.184 -10.022 1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.322 -7.883 1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.943 -7.762 2.122 1.00 0.00 H new ATOM 0 HG LEU A 16 5.221 -9.731 2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.755 -8.359 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.808 -7.361 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.394 -7.282 4.040 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.310 -10.263 4.612 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.911 -9.215 4.280 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.170 -10.687 3.313 1.00 0.00 H new ATOM 229 N CYS A 17 0.932 -8.282 0.160 1.00 0.00 N ATOM 230 CA CYS A 17 -0.014 -7.490 -0.604 1.00 0.00 C ATOM 231 C CYS A 17 -0.093 -6.089 0.014 1.00 0.00 C ATOM 232 O CYS A 17 0.637 -5.779 0.956 1.00 0.00 O ATOM 233 CB CYS A 17 -1.364 -8.218 -0.608 1.00 0.00 C ATOM 234 SG CYS A 17 -2.332 -8.076 -2.128 1.00 0.00 S ATOM 0 H CYS A 17 0.614 -8.426 1.118 1.00 0.00 H new ATOM 0 HA CYS A 17 0.299 -7.371 -1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.186 -9.275 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.963 -7.836 0.219 1.00 0.00 H new ATOM 239 N CYS A 18 -0.960 -5.243 -0.536 1.00 0.00 N ATOM 240 CA CYS A 18 -1.077 -3.832 -0.193 1.00 0.00 C ATOM 241 C CYS A 18 -2.518 -3.472 0.175 1.00 0.00 C ATOM 242 O CYS A 18 -3.456 -3.867 -0.514 1.00 0.00 O ATOM 243 CB CYS A 18 -0.639 -2.995 -1.396 1.00 0.00 C ATOM 244 SG CYS A 18 -0.553 -1.223 -1.035 1.00 0.00 S ATOM 0 H CYS A 18 -1.622 -5.532 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.443 -3.627 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.339 -3.339 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.336 -3.159 -2.218 1.00 0.00 H new ATOM 249 N SER A 19 -2.688 -2.690 1.241 1.00 0.00 N ATOM 250 CA SER A 19 -3.997 -2.336 1.765 1.00 0.00 C ATOM 251 C SER A 19 -4.785 -1.416 0.844 1.00 0.00 C ATOM 252 O SER A 19 -4.255 -0.761 -0.052 1.00 0.00 O ATOM 253 CB SER A 19 -3.863 -1.666 3.138 1.00 0.00 C ATOM 254 OG SER A 19 -3.541 -0.289 3.045 1.00 0.00 O ATOM 0 H SER A 19 -1.913 -2.284 1.765 1.00 0.00 H new ATOM 0 HA SER A 19 -4.549 -3.273 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.798 -1.780 3.686 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.091 -2.177 3.714 1.00 0.00 H new ATOM 0 HG SER A 19 -3.469 0.092 3.945 1.00 0.00 H new ATOM 260 N GLN A 20 -6.058 -1.248 1.186 1.00 0.00 N ATOM 261 CA GLN A 20 -6.954 -0.284 0.562 1.00 0.00 C ATOM 262 C GLN A 20 -6.542 1.156 0.905 1.00 0.00 C ATOM 263 O GLN A 20 -7.102 2.106 0.353 1.00 0.00 O ATOM 264 CB GLN A 20 -8.413 -0.542 0.993 1.00 0.00 C ATOM 265 CG GLN A 20 -8.854 -2.021 0.979 1.00 0.00 C ATOM 266 CD GLN A 20 -8.340 -2.814 2.181 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.721 -2.267 3.085 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.497 -4.119 2.202 1.00 0.00 N ATOM 0 H GLN A 20 -6.505 -1.793 1.923 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.882 -0.409 -0.518 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.552 -0.148 2.000 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.074 0.023 0.336 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.943 -2.069 0.959 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.498 -2.491 0.062 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.011 -4.583 1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.105 -4.668 2.967 1.00 0.00 H new ATOM 277 N TRP A 21 -5.559 1.340 1.801 1.00 0.00 N ATOM 278 CA TRP A 21 -5.063 2.655 2.182 1.00 0.00 C ATOM 279 C TRP A 21 -3.607 2.915 1.799 1.00 0.00 C ATOM 280 O TRP A 21 -3.249 4.079 1.672 1.00 0.00 O ATOM 281 CB TRP A 21 -5.346 2.927 3.665 1.00 0.00 C ATOM 282 CG TRP A 21 -6.225 4.123 3.837 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.572 4.096 3.936 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.851 5.529 3.788 1.00 0.00 C ATOM 285 NE1 TRP A 21 -8.057 5.391 3.925 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.040 6.315 3.797 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.624 6.220 3.727 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -7.014 7.715 3.694 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.586 7.623 3.639 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.773 8.370 3.602 1.00 0.00 C ATOM 0 H TRP A 21 -5.089 0.571 2.279 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.621 3.380 1.589 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.822 2.055 4.113 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.406 3.084 4.194 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -8.175 3.203 4.012 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.045 5.633 4.002 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.699 5.663 3.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.934 8.281 3.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.634 8.131 3.600 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.734 9.445 3.503 1.00 0.00 H new ATOM 301 N GLY A 22 -2.794 1.888 1.534 1.00 0.00 N ATOM 302 CA GLY A 22 -1.400 2.077 1.113 1.00 0.00 C ATOM 303 C GLY A 22 -0.367 1.268 1.885 1.00 0.00 C ATOM 304 O GLY A 22 0.826 1.586 1.823 1.00 0.00 O ATOM 0 H GLY A 22 -3.078 0.911 1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.320 1.822 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.151 3.134 1.205 1.00 0.00 H new ATOM 308 N TRP A 23 -0.796 0.279 2.669 1.00 0.00 N ATOM 309 CA TRP A 23 0.084 -0.351 3.642 1.00 0.00 C ATOM 310 C TRP A 23 0.313 -1.822 3.327 1.00 0.00 C ATOM 311 O TRP A 23 -0.633 -2.538 3.019 1.00 0.00 O ATOM 312 CB TRP A 23 -0.547 -0.170 5.011 1.00 0.00 C ATOM 313 CG TRP A 23 -0.554 1.244 5.497 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.583 2.119 5.441 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.512 1.929 6.205 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.280 3.201 6.244 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.006 3.150 6.723 1.00 0.00 C ATOM 318 CE3 TRP A 23 1.852 1.621 6.482 1.00 0.00 C ATOM 319 CZ2 TRP A 23 0.769 3.991 7.544 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.630 2.440 7.323 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.074 3.600 7.894 1.00 0.00 C ATOM 0 H TRP A 23 -1.743 -0.099 2.647 1.00 0.00 H new ATOM 0 HA TRP A 23 1.068 0.118 3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.573 -0.537 4.978 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.011 -0.788 5.731 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.488 1.993 4.866 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.936 3.952 6.457 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.295 0.740 6.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.361 4.925 7.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.657 2.177 7.530 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.646 4.187 8.597 1.00 0.00 H new ATOM 332 N CYS A 24 1.556 -2.290 3.399 1.00 0.00 N ATOM 333 CA CYS A 24 1.837 -3.687 3.091 1.00 0.00 C ATOM 334 C CYS A 24 1.248 -4.632 4.147 1.00 0.00 C ATOM 335 O CYS A 24 1.147 -4.284 5.322 1.00 0.00 O ATOM 336 CB CYS A 24 3.347 -3.889 2.943 1.00 0.00 C ATOM 337 SG CYS A 24 4.061 -3.088 1.484 1.00 0.00 S ATOM 0 H CYS A 24 2.370 -1.734 3.663 1.00 0.00 H new ATOM 0 HA CYS A 24 1.354 -3.935 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.843 -3.505 3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.557 -4.958 2.897 1.00 0.00 H new ATOM 342 N GLY A 25 0.891 -5.853 3.743 1.00 0.00 N ATOM 343 CA GLY A 25 0.349 -6.858 4.654 1.00 0.00 C ATOM 344 C GLY A 25 0.437 -8.267 4.078 1.00 0.00 C ATOM 345 O GLY A 25 0.656 -8.427 2.886 1.00 0.00 O ATOM 0 H GLY A 25 0.970 -6.170 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.891 -6.819 5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.692 -6.622 4.874 1.00 0.00 H new ATOM 349 N SER A 26 0.266 -9.308 4.898 1.00 0.00 N ATOM 350 CA SER A 26 0.396 -10.700 4.432 1.00 0.00 C ATOM 351 C SER A 26 -0.955 -11.397 4.277 1.00 0.00 C ATOM 352 O SER A 26 -1.001 -12.628 4.261 1.00 0.00 O ATOM 353 CB SER A 26 1.274 -11.512 5.390 1.00 0.00 C ATOM 354 OG SER A 26 1.574 -12.756 4.787 1.00 0.00 O ATOM 0 H SER A 26 0.037 -9.218 5.888 1.00 0.00 H new ATOM 0 HA SER A 26 0.864 -10.651 3.449 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.192 -10.969 5.613 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.757 -11.666 6.337 1.00 0.00 H new ATOM 0 HG SER A 26 0.756 -13.142 4.409 1.00 0.00 H new ATOM 360 N THR A 27 -2.044 -10.633 4.281 1.00 0.00 N ATOM 361 CA THR A 27 -3.365 -11.106 4.675 1.00 0.00 C ATOM 362 C THR A 27 -4.440 -10.458 3.802 1.00 0.00 C ATOM 363 O THR A 27 -4.222 -9.391 3.229 1.00 0.00 O ATOM 364 CB THR A 27 -3.565 -10.717 6.142 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.312 -9.340 6.281 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.563 -11.420 7.060 1.00 0.00 C ATOM 0 H THR A 27 -2.031 -9.651 4.005 1.00 0.00 H new ATOM 0 HA THR A 27 -3.443 -12.186 4.549 1.00 0.00 H new ATOM 0 HB THR A 27 -4.582 -10.996 6.416 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.746 -9.008 7.094 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.740 -11.116 8.092 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.686 -12.500 6.974 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.549 -11.146 6.770 1.00 0.00 H new ATOM 374 N ASP A 28 -5.605 -11.093 3.654 1.00 0.00 N ATOM 375 CA ASP A 28 -6.547 -10.676 2.612 1.00 0.00 C ATOM 376 C ASP A 28 -7.189 -9.316 2.898 1.00 0.00 C ATOM 377 O ASP A 28 -7.400 -8.521 1.984 1.00 0.00 O ATOM 378 CB ASP A 28 -7.609 -11.754 2.387 1.00 0.00 C ATOM 379 CG ASP A 28 -8.506 -11.394 1.200 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.989 -10.773 0.240 1.00 0.00 O ATOM 381 OD2 ASP A 28 -9.705 -11.724 1.260 1.00 0.00 O ATOM 0 H ASP A 28 -5.914 -11.879 4.226 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.972 -10.553 1.694 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.126 -12.714 2.206 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.215 -11.867 3.286 1.00 0.00 H new ATOM 386 N GLU A 29 -7.390 -8.955 4.163 1.00 0.00 N ATOM 387 CA GLU A 29 -7.822 -7.605 4.508 1.00 0.00 C ATOM 388 C GLU A 29 -6.734 -6.554 4.231 1.00 0.00 C ATOM 389 O GLU A 29 -7.038 -5.365 4.193 1.00 0.00 O ATOM 390 CB GLU A 29 -8.380 -7.563 5.942 1.00 0.00 C ATOM 391 CG GLU A 29 -7.355 -7.559 7.087 1.00 0.00 C ATOM 392 CD GLU A 29 -6.428 -8.777 7.126 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.777 -9.829 6.540 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.328 -8.638 7.706 1.00 0.00 O ATOM 0 H GLU A 29 -7.261 -9.576 4.962 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.644 -7.330 3.848 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.000 -6.672 6.039 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.035 -8.424 6.076 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.745 -6.659 7.006 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.890 -7.498 8.034 1.00 0.00 H new ATOM 401 N TYR A 30 -5.502 -6.981 3.924 1.00 0.00 N ATOM 402 CA TYR A 30 -4.447 -6.148 3.348 1.00 0.00 C ATOM 403 C TYR A 30 -4.182 -6.497 1.873 1.00 0.00 C ATOM 404 O TYR A 30 -3.138 -6.126 1.342 1.00 0.00 O ATOM 405 CB TYR A 30 -3.164 -6.290 4.177 1.00 0.00 C ATOM 406 CG TYR A 30 -3.123 -5.429 5.421 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.905 -5.760 6.539 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.275 -4.307 5.470 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.886 -4.941 7.682 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.227 -3.510 6.626 1.00 0.00 C ATOM 411 CZ TYR A 30 -3.047 -3.819 7.723 1.00 0.00 C ATOM 412 OH TYR A 30 -3.067 -2.993 8.803 1.00 0.00 O ATOM 0 H TYR A 30 -5.207 -7.945 4.076 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.782 -5.111 3.376 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.049 -7.334 4.469 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.310 -6.039 3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.523 -6.646 6.521 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.660 -4.058 4.618 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -4.517 -5.176 8.527 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.561 -2.661 6.671 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.424 -2.265 8.670 1.00 0.00 H new ATOM 422 N CYS A 31 -5.086 -7.218 1.202 1.00 0.00 N ATOM 423 CA CYS A 31 -4.925 -7.583 -0.204 1.00 0.00 C ATOM 424 C CYS A 31 -6.173 -7.248 -1.028 1.00 0.00 C ATOM 425 O CYS A 31 -6.099 -6.492 -1.994 1.00 0.00 O ATOM 426 CB CYS A 31 -4.566 -9.066 -0.310 1.00 0.00 C ATOM 427 SG CYS A 31 -3.745 -9.527 -1.861 1.00 0.00 S ATOM 0 H CYS A 31 -5.949 -7.564 1.621 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.111 -6.991 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.916 -9.331 0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.476 -9.656 -0.205 1.00 0.00 H new ATOM 432 N SER A 32 -7.344 -7.766 -0.643 1.00 0.00 N ATOM 433 CA SER A 32 -8.604 -7.391 -1.281 1.00 0.00 C ATOM 434 C SER A 32 -8.884 -5.900 -1.097 1.00 0.00 C ATOM 435 O SER A 32 -9.374 -5.465 -0.051 1.00 0.00 O ATOM 436 CB SER A 32 -9.755 -8.236 -0.736 1.00 0.00 C ATOM 437 OG SER A 32 -9.671 -9.528 -1.294 1.00 0.00 O ATOM 0 H SER A 32 -7.442 -8.448 0.109 1.00 0.00 H new ATOM 0 HA SER A 32 -8.517 -7.585 -2.350 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.702 -8.290 0.351 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.712 -7.778 -0.986 1.00 0.00 H new ATOM 0 HG SER A 32 -9.023 -10.061 -0.788 1.00 0.00 H new