USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0325 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.167 USER MOD Single : A 21 ASN : amide:sc= -0.294 K(o=-0.29,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.0362 X(o=-0.036,f=-0.18) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 8.241 5.906 2.825 1.00 0.00 N ATOM 19 CA CYS A 2 7.508 4.706 2.314 1.00 0.00 C ATOM 20 C CYS A 2 6.374 4.327 3.273 1.00 0.00 C ATOM 21 O CYS A 2 6.496 4.462 4.477 1.00 0.00 O ATOM 22 CB CYS A 2 8.560 3.593 2.256 1.00 0.00 C ATOM 23 SG CYS A 2 7.841 2.117 1.495 1.00 0.00 S ATOM 0 HA CYS A 2 7.051 4.885 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.425 3.926 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.914 3.361 3.260 1.00 0.00 H new ATOM 28 N LEU A 3 5.272 3.855 2.746 1.00 0.00 N ATOM 29 CA LEU A 3 4.125 3.466 3.622 1.00 0.00 C ATOM 30 C LEU A 3 4.151 1.955 3.881 1.00 0.00 C ATOM 31 O LEU A 3 3.854 1.161 3.009 1.00 0.00 O ATOM 32 CB LEU A 3 2.865 3.866 2.844 1.00 0.00 C ATOM 33 CG LEU A 3 2.850 5.384 2.630 1.00 0.00 C ATOM 34 CD1 LEU A 3 1.702 5.758 1.687 1.00 0.00 C ATOM 35 CD2 LEU A 3 2.653 6.090 3.975 1.00 0.00 C ATOM 0 H LEU A 3 5.117 3.722 1.747 1.00 0.00 H new ATOM 0 HA LEU A 3 4.164 3.955 4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.842 3.353 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.974 3.557 3.392 1.00 0.00 H new ATOM 0 HG LEU A 3 3.798 5.695 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.692 6.837 1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.841 5.258 0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.754 5.445 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.643 7.169 3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.706 5.777 4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.470 5.827 4.647 1.00 0.00 H new ATOM 47 N GLY A 4 4.511 1.555 5.076 1.00 0.00 N ATOM 48 CA GLY A 4 4.567 0.097 5.401 1.00 0.00 C ATOM 49 C GLY A 4 3.159 -0.431 5.699 1.00 0.00 C ATOM 50 O GLY A 4 2.169 0.141 5.283 1.00 0.00 O ATOM 0 H GLY A 4 4.769 2.178 5.842 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.001 -0.453 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.215 -0.067 6.262 1.00 0.00 H new ATOM 54 N PHE A 5 3.067 -1.523 6.417 1.00 0.00 N ATOM 55 CA PHE A 5 1.727 -2.100 6.747 1.00 0.00 C ATOM 56 C PHE A 5 1.026 -1.242 7.808 1.00 0.00 C ATOM 57 O PHE A 5 1.566 -0.989 8.870 1.00 0.00 O ATOM 58 CB PHE A 5 2.018 -3.504 7.286 1.00 0.00 C ATOM 59 CG PHE A 5 0.729 -4.284 7.393 1.00 0.00 C ATOM 60 CD1 PHE A 5 0.104 -4.768 6.237 1.00 0.00 C ATOM 61 CD2 PHE A 5 0.159 -4.523 8.649 1.00 0.00 C ATOM 62 CE1 PHE A 5 -1.091 -5.490 6.338 1.00 0.00 C ATOM 63 CE2 PHE A 5 -1.036 -5.246 8.749 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.660 -5.729 7.594 1.00 0.00 C ATOM 0 H PHE A 5 3.863 -2.040 6.789 1.00 0.00 H new ATOM 0 HA PHE A 5 1.065 -2.130 5.881 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.714 -4.021 6.625 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.496 -3.437 8.263 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.544 -4.584 5.268 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.641 -4.150 9.541 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.574 -5.863 5.447 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.476 -5.431 9.718 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.582 -6.287 7.672 1.00 0.00 H new ATOM 74 N GLY A 6 -0.171 -0.794 7.523 1.00 0.00 N ATOM 75 CA GLY A 6 -0.918 0.052 8.501 1.00 0.00 C ATOM 76 C GLY A 6 -0.742 1.533 8.145 1.00 0.00 C ATOM 77 O GLY A 6 -0.549 2.365 9.011 1.00 0.00 O ATOM 0 H GLY A 6 -0.665 -0.979 6.650 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.976 -0.211 8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.553 -0.135 9.511 1.00 0.00 H new ATOM 81 N LYS A 7 -0.808 1.866 6.877 1.00 0.00 N ATOM 82 CA LYS A 7 -0.648 3.293 6.458 1.00 0.00 C ATOM 83 C LYS A 7 -1.587 3.601 5.285 1.00 0.00 C ATOM 84 O LYS A 7 -1.657 2.857 4.327 1.00 0.00 O ATOM 85 CB LYS A 7 0.816 3.422 6.027 1.00 0.00 C ATOM 86 CG LYS A 7 1.589 4.230 7.075 1.00 0.00 C ATOM 87 CD LYS A 7 3.075 3.874 6.999 1.00 0.00 C ATOM 88 CE LYS A 7 3.830 4.558 8.144 1.00 0.00 C ATOM 89 NZ LYS A 7 5.214 4.767 7.628 1.00 0.00 N ATOM 0 H LYS A 7 -0.966 1.208 6.114 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.895 3.991 7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.261 2.433 5.914 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.878 3.913 5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.450 5.297 6.902 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.203 4.016 8.072 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.203 2.793 7.060 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.486 4.190 6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.363 5.505 8.414 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.833 3.937 9.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.790 5.232 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.637 3.848 7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.181 5.367 6.779 1.00 0.00 H new ATOM 103 N GLY A 8 -2.313 4.689 5.361 1.00 0.00 N ATOM 104 CA GLY A 8 -3.260 5.047 4.260 1.00 0.00 C ATOM 105 C GLY A 8 -2.488 5.393 2.980 1.00 0.00 C ATOM 106 O GLY A 8 -1.464 6.049 3.019 1.00 0.00 O ATOM 0 H GLY A 8 -2.290 5.346 6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.937 4.214 4.070 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.874 5.895 4.562 1.00 0.00 H new ATOM 110 N CYS A 9 -2.984 4.960 1.846 1.00 0.00 N ATOM 111 CA CYS A 9 -2.299 5.260 0.547 1.00 0.00 C ATOM 112 C CYS A 9 -3.337 5.423 -0.576 1.00 0.00 C ATOM 113 O CYS A 9 -4.528 5.326 -0.347 1.00 0.00 O ATOM 114 CB CYS A 9 -1.396 4.051 0.277 1.00 0.00 C ATOM 115 SG CYS A 9 -2.373 2.526 0.324 1.00 0.00 S ATOM 0 H CYS A 9 -3.838 4.409 1.763 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.728 6.188 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.916 4.155 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.601 4.007 1.022 1.00 0.00 H new ATOM 120 N ASN A 10 -2.893 5.669 -1.786 1.00 0.00 N ATOM 121 CA ASN A 10 -3.854 5.837 -2.922 1.00 0.00 C ATOM 122 C ASN A 10 -3.781 4.633 -3.872 1.00 0.00 C ATOM 123 O ASN A 10 -2.723 4.067 -4.069 1.00 0.00 O ATOM 124 CB ASN A 10 -3.404 7.111 -3.642 1.00 0.00 C ATOM 125 CG ASN A 10 -4.245 8.295 -3.159 1.00 0.00 C ATOM 126 OD1 ASN A 10 -5.344 8.507 -3.631 1.00 0.00 O ATOM 127 ND2 ASN A 10 -3.772 9.080 -2.230 1.00 0.00 N ATOM 0 H ASN A 10 -1.908 5.761 -2.035 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.885 5.904 -2.575 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.348 7.298 -3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.513 6.990 -4.720 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.325 9.871 -1.901 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.849 8.902 -1.833 1.00 0.00 H new ATOM 134 N PRO A 11 -4.915 4.282 -4.438 1.00 0.00 N ATOM 135 CA PRO A 11 -4.975 3.135 -5.382 1.00 0.00 C ATOM 136 C PRO A 11 -4.275 3.487 -6.704 1.00 0.00 C ATOM 137 O PRO A 11 -3.497 2.708 -7.223 1.00 0.00 O ATOM 138 CB PRO A 11 -6.473 2.914 -5.587 1.00 0.00 C ATOM 139 CG PRO A 11 -7.104 4.235 -5.282 1.00 0.00 C ATOM 140 CD PRO A 11 -6.232 4.912 -4.257 1.00 0.00 C ATOM 0 HA PRO A 11 -4.471 2.244 -5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.690 2.599 -6.608 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.851 2.134 -4.926 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.182 4.842 -6.184 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.116 4.100 -4.899 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.185 5.989 -4.421 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.612 4.760 -3.247 1.00 0.00 H new ATOM 148 N SER A 12 -4.535 4.656 -7.243 1.00 0.00 N ATOM 149 CA SER A 12 -3.871 5.061 -8.523 1.00 0.00 C ATOM 150 C SER A 12 -2.370 5.270 -8.284 1.00 0.00 C ATOM 151 O SER A 12 -1.544 4.849 -9.071 1.00 0.00 O ATOM 152 CB SER A 12 -4.543 6.375 -8.938 1.00 0.00 C ATOM 153 OG SER A 12 -4.433 7.324 -7.882 1.00 0.00 O ATOM 0 H SER A 12 -5.177 5.345 -6.852 1.00 0.00 H new ATOM 0 HA SER A 12 -3.972 4.302 -9.299 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.074 6.765 -9.841 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.592 6.199 -9.174 1.00 0.00 H new ATOM 0 HG SER A 12 -4.862 8.163 -8.151 1.00 0.00 H new ATOM 159 N ASN A 13 -2.017 5.905 -7.192 1.00 0.00 N ATOM 160 CA ASN A 13 -0.577 6.132 -6.878 1.00 0.00 C ATOM 161 C ASN A 13 -0.204 5.350 -5.613 1.00 0.00 C ATOM 162 O ASN A 13 0.021 5.919 -4.559 1.00 0.00 O ATOM 163 CB ASN A 13 -0.448 7.643 -6.649 1.00 0.00 C ATOM 164 CG ASN A 13 1.015 8.064 -6.826 1.00 0.00 C ATOM 165 OD1 ASN A 13 1.821 7.887 -5.934 1.00 0.00 O ATOM 166 ND2 ASN A 13 1.394 8.620 -7.946 1.00 0.00 N ATOM 0 H ASN A 13 -2.671 6.277 -6.503 1.00 0.00 H new ATOM 0 HA ASN A 13 0.088 5.796 -7.674 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.081 8.184 -7.353 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.793 7.901 -5.648 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.365 8.905 -8.071 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.718 8.769 -8.696 1.00 0.00 H new ATOM 173 N ASP A 14 -0.153 4.043 -5.711 1.00 0.00 N ATOM 174 CA ASP A 14 0.192 3.208 -4.517 1.00 0.00 C ATOM 175 C ASP A 14 1.599 3.553 -4.008 1.00 0.00 C ATOM 176 O ASP A 14 2.537 3.678 -4.775 1.00 0.00 O ATOM 177 CB ASP A 14 0.115 1.747 -4.994 1.00 0.00 C ATOM 178 CG ASP A 14 1.222 1.452 -6.014 1.00 0.00 C ATOM 179 OD1 ASP A 14 1.052 1.812 -7.168 1.00 0.00 O ATOM 180 OD2 ASP A 14 2.218 0.867 -5.624 1.00 0.00 O ATOM 0 H ASP A 14 -0.335 3.518 -6.566 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.490 3.387 -3.685 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.211 1.075 -4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.860 1.556 -5.442 1.00 0.00 H new ATOM 185 N GLN A 15 1.742 3.710 -2.717 1.00 0.00 N ATOM 186 CA GLN A 15 3.077 4.049 -2.136 1.00 0.00 C ATOM 187 C GLN A 15 3.424 3.068 -1.008 1.00 0.00 C ATOM 188 O GLN A 15 4.057 3.428 -0.032 1.00 0.00 O ATOM 189 CB GLN A 15 2.916 5.472 -1.594 1.00 0.00 C ATOM 190 CG GLN A 15 4.280 6.168 -1.554 1.00 0.00 C ATOM 191 CD GLN A 15 4.162 7.481 -0.774 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.412 7.519 0.415 1.00 0.00 O ATOM 193 NE2 GLN A 15 3.787 8.567 -1.397 1.00 0.00 N ATOM 0 H GLN A 15 0.988 3.618 -2.037 1.00 0.00 H new ATOM 0 HA GLN A 15 3.883 3.983 -2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.228 6.036 -2.224 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.482 5.444 -0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.018 5.518 -1.083 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.629 6.365 -2.568 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.577 8.536 -2.395 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.704 9.446 -0.886 1.00 0.00 H new ATOM 202 N CYS A 16 3.016 1.828 -1.139 1.00 0.00 N ATOM 203 CA CYS A 16 3.319 0.818 -0.081 1.00 0.00 C ATOM 204 C CYS A 16 4.776 0.356 -0.190 1.00 0.00 C ATOM 205 O CYS A 16 5.386 0.440 -1.240 1.00 0.00 O ATOM 206 CB CYS A 16 2.362 -0.347 -0.349 1.00 0.00 C ATOM 207 SG CYS A 16 0.652 0.196 -0.092 1.00 0.00 S ATOM 0 H CYS A 16 2.486 1.473 -1.935 1.00 0.00 H new ATOM 0 HA CYS A 16 3.190 1.224 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.490 -0.708 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.593 -1.180 0.315 1.00 0.00 H new ATOM 212 N CYS A 17 5.338 -0.127 0.890 1.00 0.00 N ATOM 213 CA CYS A 17 6.758 -0.591 0.857 1.00 0.00 C ATOM 214 C CYS A 17 6.865 -1.937 0.132 1.00 0.00 C ATOM 215 O CYS A 17 6.056 -2.826 0.326 1.00 0.00 O ATOM 216 CB CYS A 17 7.175 -0.731 2.325 1.00 0.00 C ATOM 217 SG CYS A 17 7.402 0.912 3.058 1.00 0.00 S ATOM 0 H CYS A 17 4.874 -0.220 1.794 1.00 0.00 H new ATOM 0 HA CYS A 17 7.402 0.106 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.415 -1.284 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.100 -1.302 2.397 1.00 0.00 H new ATOM 222 N LYS A 18 7.864 -2.088 -0.702 1.00 0.00 N ATOM 223 CA LYS A 18 8.039 -3.374 -1.449 1.00 0.00 C ATOM 224 C LYS A 18 8.882 -4.377 -0.639 1.00 0.00 C ATOM 225 O LYS A 18 9.182 -5.457 -1.113 1.00 0.00 O ATOM 226 CB LYS A 18 8.753 -2.992 -2.754 1.00 0.00 C ATOM 227 CG LYS A 18 10.143 -2.415 -2.451 1.00 0.00 C ATOM 228 CD LYS A 18 11.095 -2.729 -3.609 1.00 0.00 C ATOM 229 CE LYS A 18 10.849 -1.747 -4.760 1.00 0.00 C ATOM 230 NZ LYS A 18 12.150 -1.661 -5.484 1.00 0.00 N ATOM 0 H LYS A 18 8.567 -1.376 -0.899 1.00 0.00 H new ATOM 0 HA LYS A 18 7.082 -3.862 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.847 -3.869 -3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.159 -2.260 -3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.076 -1.337 -2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.530 -2.839 -1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.129 -2.658 -3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.941 -3.752 -3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.055 -2.101 -5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.541 -0.771 -4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.058 -1.006 -6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.886 -1.314 -4.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.415 -2.603 -5.835 1.00 0.00 H new ATOM 244 N SER A 19 9.263 -4.036 0.573 1.00 0.00 N ATOM 245 CA SER A 19 10.080 -4.978 1.401 1.00 0.00 C ATOM 246 C SER A 19 9.280 -6.253 1.699 1.00 0.00 C ATOM 247 O SER A 19 9.776 -7.353 1.546 1.00 0.00 O ATOM 248 CB SER A 19 10.381 -4.221 2.695 1.00 0.00 C ATOM 249 OG SER A 19 11.372 -3.232 2.443 1.00 0.00 O ATOM 0 H SER A 19 9.042 -3.147 1.021 1.00 0.00 H new ATOM 0 HA SER A 19 10.992 -5.286 0.890 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.473 -3.753 3.076 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.729 -4.913 3.462 1.00 0.00 H new ATOM 0 HG SER A 19 11.565 -2.744 3.271 1.00 0.00 H new ATOM 255 N SER A 20 8.043 -6.111 2.114 1.00 0.00 N ATOM 256 CA SER A 20 7.205 -7.314 2.413 1.00 0.00 C ATOM 257 C SER A 20 6.074 -7.459 1.379 1.00 0.00 C ATOM 258 O SER A 20 5.052 -8.062 1.653 1.00 0.00 O ATOM 259 CB SER A 20 6.634 -7.064 3.814 1.00 0.00 C ATOM 260 OG SER A 20 5.811 -5.903 3.796 1.00 0.00 O ATOM 0 H SER A 20 7.579 -5.214 2.258 1.00 0.00 H new ATOM 0 HA SER A 20 7.783 -8.237 2.369 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.054 -7.927 4.140 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.445 -6.935 4.530 1.00 0.00 H new ATOM 0 HG SER A 20 5.446 -5.747 4.692 1.00 0.00 H new ATOM 266 N ASN A 21 6.255 -6.916 0.190 1.00 0.00 N ATOM 267 CA ASN A 21 5.203 -7.015 -0.876 1.00 0.00 C ATOM 268 C ASN A 21 3.868 -6.438 -0.375 1.00 0.00 C ATOM 269 O ASN A 21 2.930 -7.163 -0.095 1.00 0.00 O ATOM 270 CB ASN A 21 5.076 -8.516 -1.185 1.00 0.00 C ATOM 271 CG ASN A 21 5.056 -8.743 -2.703 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.821 -7.827 -3.469 1.00 0.00 O ATOM 273 ND2 ASN A 21 5.293 -9.938 -3.175 1.00 0.00 N ATOM 0 H ASN A 21 7.094 -6.406 -0.086 1.00 0.00 H new ATOM 0 HA ASN A 21 5.469 -6.445 -1.766 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.910 -9.059 -0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.164 -8.911 -0.738 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.281 -10.100 -4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.490 -10.709 -2.537 1.00 0.00 H new ATOM 280 N LEU A 22 3.781 -5.135 -0.261 1.00 0.00 N ATOM 281 CA LEU A 22 2.512 -4.505 0.220 1.00 0.00 C ATOM 282 C LEU A 22 1.788 -3.809 -0.940 1.00 0.00 C ATOM 283 O LEU A 22 2.408 -3.258 -1.832 1.00 0.00 O ATOM 284 CB LEU A 22 2.943 -3.478 1.275 1.00 0.00 C ATOM 285 CG LEU A 22 3.428 -4.195 2.540 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.013 -3.169 3.513 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.254 -4.915 3.212 1.00 0.00 C ATOM 0 H LEU A 22 4.533 -4.481 -0.480 1.00 0.00 H new ATOM 0 HA LEU A 22 1.822 -5.242 0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.738 -2.848 0.877 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.107 -2.821 1.517 1.00 0.00 H new ATOM 0 HG LEU A 22 4.192 -4.924 2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.358 -3.677 4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.851 -2.657 3.041 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.246 -2.441 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.605 -5.423 4.110 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.488 -4.188 3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.833 -5.647 2.522 1.00 0.00 H new ATOM 299 N VAL A 23 0.477 -3.829 -0.926 1.00 0.00 N ATOM 300 CA VAL A 23 -0.308 -3.168 -2.018 1.00 0.00 C ATOM 301 C VAL A 23 -1.361 -2.230 -1.419 1.00 0.00 C ATOM 302 O VAL A 23 -1.879 -2.471 -0.344 1.00 0.00 O ATOM 303 CB VAL A 23 -0.985 -4.305 -2.801 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.066 -5.063 -3.613 1.00 0.00 C ATOM 305 CG2 VAL A 23 -1.680 -5.276 -1.837 1.00 0.00 C ATOM 0 H VAL A 23 -0.086 -4.276 -0.203 1.00 0.00 H new ATOM 0 HA VAL A 23 0.331 -2.566 -2.664 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.730 -3.875 -3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.414 -5.869 -4.168 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.549 -4.379 -4.311 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.814 -5.482 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.155 -6.076 -2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.943 -5.703 -1.156 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.436 -4.740 -1.263 1.00 0.00 H new ATOM 315 N CYS A 24 -1.682 -1.162 -2.105 1.00 0.00 N ATOM 316 CA CYS A 24 -2.702 -0.208 -1.574 1.00 0.00 C ATOM 317 C CYS A 24 -4.116 -0.745 -1.827 1.00 0.00 C ATOM 318 O CYS A 24 -4.426 -1.225 -2.902 1.00 0.00 O ATOM 319 CB CYS A 24 -2.473 1.096 -2.341 1.00 0.00 C ATOM 320 SG CYS A 24 -3.293 2.456 -1.473 1.00 0.00 S ATOM 0 H CYS A 24 -1.282 -0.910 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.607 -0.064 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.405 1.297 -2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.864 1.008 -3.354 1.00 0.00 H new ATOM 325 N SER A 25 -4.972 -0.666 -0.838 1.00 0.00 N ATOM 326 CA SER A 25 -6.372 -1.169 -1.000 1.00 0.00 C ATOM 327 C SER A 25 -7.335 0.001 -1.244 1.00 0.00 C ATOM 328 O SER A 25 -7.006 1.147 -1.003 1.00 0.00 O ATOM 329 CB SER A 25 -6.694 -1.864 0.325 1.00 0.00 C ATOM 330 OG SER A 25 -7.863 -2.659 0.169 1.00 0.00 O ATOM 0 H SER A 25 -4.760 -0.273 0.079 1.00 0.00 H new ATOM 0 HA SER A 25 -6.474 -1.842 -1.851 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.855 -2.488 0.635 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.847 -1.123 1.110 1.00 0.00 H new ATOM 0 HG SER A 25 -8.070 -3.106 1.016 1.00 0.00 H new ATOM 336 N ARG A 26 -8.524 -0.284 -1.720 1.00 0.00 N ATOM 337 CA ARG A 26 -9.519 0.805 -1.978 1.00 0.00 C ATOM 338 C ARG A 26 -10.591 0.823 -0.878 1.00 0.00 C ATOM 339 O ARG A 26 -11.085 1.871 -0.506 1.00 0.00 O ATOM 340 CB ARG A 26 -10.144 0.466 -3.336 1.00 0.00 C ATOM 341 CG ARG A 26 -9.808 1.569 -4.346 1.00 0.00 C ATOM 342 CD ARG A 26 -11.104 2.160 -4.916 1.00 0.00 C ATOM 343 NE ARG A 26 -10.917 3.639 -4.863 1.00 0.00 N ATOM 344 CZ ARG A 26 -11.933 4.418 -4.591 1.00 0.00 C ATOM 345 NH1 ARG A 26 -12.349 4.544 -3.358 1.00 0.00 N ATOM 346 NH2 ARG A 26 -12.531 5.070 -5.554 1.00 0.00 N ATOM 0 H ARG A 26 -8.849 -1.225 -1.941 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.055 1.791 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.768 -0.493 -3.691 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.225 0.368 -3.236 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.222 2.351 -3.864 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.196 1.163 -5.152 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.275 1.821 -5.938 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.969 1.851 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.997 4.043 -5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.882 4.035 -2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.141 5.151 -3.146 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.206 4.971 -6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.323 5.677 -5.344 1.00 0.00 H new ATOM 360 N ALA A 27 -10.951 -0.330 -0.357 1.00 0.00 N ATOM 361 CA ALA A 27 -11.990 -0.389 0.723 1.00 0.00 C ATOM 362 C ALA A 27 -11.562 0.457 1.927 1.00 0.00 C ATOM 363 O ALA A 27 -12.323 1.261 2.432 1.00 0.00 O ATOM 364 CB ALA A 27 -12.079 -1.868 1.115 1.00 0.00 C ATOM 0 H ALA A 27 -10.568 -1.234 -0.635 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.949 0.003 0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.822 -1.991 1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.371 -2.458 0.246 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.108 -2.208 1.475 1.00 0.00 H new ATOM 370 N HIS A 28 -10.349 0.282 2.383 1.00 0.00 N ATOM 371 CA HIS A 28 -9.855 1.073 3.553 1.00 0.00 C ATOM 372 C HIS A 28 -8.815 2.118 3.114 1.00 0.00 C ATOM 373 O HIS A 28 -8.400 2.946 3.903 1.00 0.00 O ATOM 374 CB HIS A 28 -9.217 0.043 4.488 1.00 0.00 C ATOM 375 CG HIS A 28 -10.293 -0.663 5.269 1.00 0.00 C ATOM 376 ND1 HIS A 28 -11.205 0.021 6.058 1.00 0.00 N ATOM 377 CD2 HIS A 28 -10.616 -1.991 5.388 1.00 0.00 C ATOM 378 CE1 HIS A 28 -12.026 -0.890 6.611 1.00 0.00 C ATOM 379 NE2 HIS A 28 -11.711 -2.133 6.236 1.00 0.00 N ATOM 0 H HIS A 28 -9.675 -0.378 1.994 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.661 1.625 4.036 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.639 -0.679 3.911 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.523 0.535 5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.099 -2.803 4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -12.841 -0.646 7.277 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.173 -2.999 6.512 1.00 0.00 H new ATOM 387 N ARG A 29 -8.392 2.088 1.865 1.00 0.00 N ATOM 388 CA ARG A 29 -7.380 3.078 1.373 1.00 0.00 C ATOM 389 C ARG A 29 -6.100 3.009 2.220 1.00 0.00 C ATOM 390 O ARG A 29 -5.666 3.995 2.785 1.00 0.00 O ATOM 391 CB ARG A 29 -8.056 4.449 1.505 1.00 0.00 C ATOM 392 CG ARG A 29 -7.418 5.432 0.520 1.00 0.00 C ATOM 393 CD ARG A 29 -8.156 6.773 0.578 1.00 0.00 C ATOM 394 NE ARG A 29 -7.676 7.535 -0.612 1.00 0.00 N ATOM 395 CZ ARG A 29 -8.474 8.378 -1.213 1.00 0.00 C ATOM 396 NH1 ARG A 29 -9.341 7.945 -2.091 1.00 0.00 N ATOM 397 NH2 ARG A 29 -8.404 9.654 -0.935 1.00 0.00 N ATOM 0 H ARG A 29 -8.708 1.416 1.166 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.079 2.878 0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.124 4.360 1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.952 4.821 2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.365 5.574 0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.459 5.027 -0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.236 6.630 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.933 7.305 1.503 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.726 7.398 -0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.395 6.950 -2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.964 8.603 -2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.727 9.990 -0.250 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.026 10.313 -1.403 1.00 0.00 H new ATOM 411 N TRP A 30 -5.493 1.848 2.308 1.00 0.00 N ATOM 412 CA TRP A 30 -4.238 1.708 3.114 1.00 0.00 C ATOM 413 C TRP A 30 -3.340 0.602 2.539 1.00 0.00 C ATOM 414 O TRP A 30 -3.723 -0.113 1.631 1.00 0.00 O ATOM 415 CB TRP A 30 -4.704 1.359 4.537 1.00 0.00 C ATOM 416 CG TRP A 30 -5.121 -0.079 4.616 1.00 0.00 C ATOM 417 CD1 TRP A 30 -6.106 -0.643 3.881 1.00 0.00 C ATOM 418 CD2 TRP A 30 -4.585 -1.138 5.462 1.00 0.00 C ATOM 419 NE1 TRP A 30 -6.209 -1.979 4.221 1.00 0.00 N ATOM 420 CE2 TRP A 30 -5.293 -2.332 5.191 1.00 0.00 C ATOM 421 CE3 TRP A 30 -3.563 -1.178 6.428 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -4.999 -3.523 5.856 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -3.265 -2.375 7.098 1.00 0.00 C ATOM 424 CH2 TRP A 30 -3.982 -3.545 6.812 1.00 0.00 C ATOM 0 H TRP A 30 -5.813 0.991 1.856 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.643 2.621 3.100 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.899 1.550 5.247 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.538 2.001 4.821 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.713 -0.133 3.148 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.880 -2.625 3.806 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.004 -0.282 6.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.555 -4.422 5.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.479 -2.395 7.838 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.748 -4.463 7.331 1.00 0.00 H new ATOM 435 N CYS A 31 -2.148 0.460 3.064 1.00 0.00 N ATOM 436 CA CYS A 31 -1.219 -0.593 2.553 1.00 0.00 C ATOM 437 C CYS A 31 -1.495 -1.932 3.245 1.00 0.00 C ATOM 438 O CYS A 31 -1.443 -2.040 4.457 1.00 0.00 O ATOM 439 CB CYS A 31 0.188 -0.094 2.889 1.00 0.00 C ATOM 440 SG CYS A 31 0.691 1.161 1.684 1.00 0.00 S ATOM 0 H CYS A 31 -1.778 1.029 3.826 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.343 -0.759 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.206 0.325 3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.892 -0.926 2.878 1.00 0.00 H new ATOM 445 N LYS A 32 -1.784 -2.948 2.475 1.00 0.00 N ATOM 446 CA LYS A 32 -2.063 -4.296 3.059 1.00 0.00 C ATOM 447 C LYS A 32 -1.139 -5.343 2.422 1.00 0.00 C ATOM 448 O LYS A 32 -0.418 -5.056 1.484 1.00 0.00 O ATOM 449 CB LYS A 32 -3.536 -4.583 2.727 1.00 0.00 C ATOM 450 CG LYS A 32 -3.767 -4.486 1.213 1.00 0.00 C ATOM 451 CD LYS A 32 -5.037 -5.255 0.836 1.00 0.00 C ATOM 452 CE LYS A 32 -4.657 -6.539 0.091 1.00 0.00 C ATOM 453 NZ LYS A 32 -5.034 -6.295 -1.331 1.00 0.00 N ATOM 0 H LYS A 32 -1.839 -2.902 1.458 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.884 -4.330 4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.809 -5.577 3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.179 -3.872 3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.861 -3.442 0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.910 -4.894 0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.607 -5.498 1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.678 -4.635 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.591 -6.748 0.185 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.188 -7.401 0.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.802 -7.134 -1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.055 -6.107 -1.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.508 -5.474 -1.694 1.00 0.00 H new ATOM 467 N TYR A 33 -1.150 -6.553 2.926 1.00 0.00 N ATOM 468 CA TYR A 33 -0.265 -7.615 2.350 1.00 0.00 C ATOM 469 C TYR A 33 -0.850 -8.155 1.040 1.00 0.00 C ATOM 470 O TYR A 33 -2.052 -8.245 0.875 1.00 0.00 O ATOM 471 CB TYR A 33 -0.206 -8.718 3.412 1.00 0.00 C ATOM 472 CG TYR A 33 1.023 -8.523 4.270 1.00 0.00 C ATOM 473 CD1 TYR A 33 2.295 -8.759 3.733 1.00 0.00 C ATOM 474 CD2 TYR A 33 0.893 -8.097 5.597 1.00 0.00 C ATOM 475 CE1 TYR A 33 3.435 -8.572 4.523 1.00 0.00 C ATOM 476 CE2 TYR A 33 2.033 -7.908 6.387 1.00 0.00 C ATOM 477 CZ TYR A 33 3.304 -8.144 5.849 1.00 0.00 C ATOM 478 OH TYR A 33 4.429 -7.955 6.626 1.00 0.00 O ATOM 0 H TYR A 33 -1.732 -6.851 3.709 1.00 0.00 H new ATOM 0 HA TYR A 33 0.727 -7.230 2.113 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.103 -8.691 4.031 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.178 -9.697 2.934 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.396 -9.086 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.087 -7.914 6.012 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.415 -8.758 4.110 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.932 -7.580 7.411 1.00 0.00 H new ATOM 0 HH TYR A 33 4.162 -7.656 7.520 1.00 0.00 H new