USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -110:sc= -0.244 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0773 USER MOD Single : A 13 ASN : amide:sc= -0.195 K(o=-0.19,f=-2.4!) USER MOD Single : A 20 TYR OH : rot -8:sc= 0.97 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.890 -7.583 8.943 1.00 1.00 N ATOM 16 CA ASP A 2 0.616 -7.242 8.326 1.00 1.00 C ATOM 17 C ASP A 2 0.786 -6.101 7.327 1.00 1.00 C ATOM 18 O ASP A 2 0.727 -6.314 6.117 1.00 1.00 O ATOM 19 CB ASP A 2 -0.400 -6.857 9.404 1.00 1.00 C ATOM 20 CG ASP A 2 -1.723 -6.392 8.823 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.394 -7.204 8.151 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.086 -5.217 9.039 1.00 1.00 O ATOM 0 HA ASP A 2 0.248 -8.114 7.786 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.575 -7.714 10.055 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.018 -6.065 10.025 1.00 1.00 H new ATOM 27 N CYS A 3 0.998 -4.891 7.852 1.00 1.00 N ATOM 28 CA CYS A 3 1.182 -3.687 7.033 1.00 1.00 C ATOM 29 C CYS A 3 0.179 -3.601 5.883 1.00 1.00 C ATOM 30 O CYS A 3 -0.596 -4.526 5.643 1.00 1.00 O ATOM 31 CB CYS A 3 2.608 -3.590 6.502 1.00 1.00 C ATOM 32 SG CYS A 3 3.305 -5.148 5.864 1.00 1.00 S ATOM 0 H CYS A 3 1.047 -4.717 8.856 1.00 1.00 H new ATOM 0 HA CYS A 3 0.996 -2.838 7.691 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.632 -2.846 5.705 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.252 -3.223 7.301 1.00 1.00 H new ATOM 37 N GLY A 4 0.174 -2.458 5.195 1.00 1.00 N ATOM 38 CA GLY A 4 -0.742 -2.243 4.113 1.00 1.00 C ATOM 39 C GLY A 4 -0.872 -3.426 3.172 1.00 1.00 C ATOM 40 O GLY A 4 -0.095 -4.378 3.240 1.00 1.00 O ATOM 0 H GLY A 4 0.802 -1.676 5.381 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.724 -2.008 4.523 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.418 -1.372 3.543 1.00 1.00 H new ATOM 44 N LYS A 5 -1.853 -3.349 2.283 1.00 1.00 N ATOM 45 CA LYS A 5 -2.097 -4.399 1.303 1.00 1.00 C ATOM 46 C LYS A 5 -2.509 -3.796 -0.033 1.00 1.00 C ATOM 47 O LYS A 5 -2.723 -2.595 -0.137 1.00 1.00 O ATOM 48 CB LYS A 5 -3.181 -5.360 1.791 1.00 1.00 C ATOM 49 CG LYS A 5 -3.095 -5.688 3.260 1.00 1.00 C ATOM 50 CD LYS A 5 -4.412 -6.227 3.792 1.00 1.00 C ATOM 51 CE LYS A 5 -4.725 -7.600 3.219 1.00 1.00 C ATOM 52 NZ LYS A 5 -5.722 -8.334 4.047 1.00 1.00 N ATOM 0 H LYS A 5 -2.499 -2.562 2.221 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.169 -4.956 1.172 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.158 -4.924 1.583 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.116 -6.285 1.218 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.308 -6.424 3.423 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.816 -4.794 3.817 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.369 -6.287 4.880 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.217 -5.535 3.542 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.106 -7.491 2.204 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -3.807 -8.184 3.154 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -5.908 -9.265 3.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.348 -8.461 5.009 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.607 -7.790 4.088 1.00 1.00 H new ATOM 66 N LEU A 6 -2.622 -4.638 -1.052 1.00 1.00 N ATOM 67 CA LEU A 6 -3.007 -4.181 -2.389 1.00 1.00 C ATOM 68 C LEU A 6 -4.180 -3.199 -2.337 1.00 1.00 C ATOM 69 O LEU A 6 -5.337 -3.610 -2.249 1.00 1.00 O ATOM 70 CB LEU A 6 -3.374 -5.380 -3.267 1.00 1.00 C ATOM 71 CG LEU A 6 -2.215 -5.987 -4.060 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.832 -5.083 -5.221 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.016 -6.231 -3.154 1.00 1.00 C ATOM 0 H LEU A 6 -2.453 -5.642 -0.982 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.152 -3.659 -2.819 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.805 -6.155 -2.633 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.151 -5.073 -3.967 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.540 -6.946 -4.464 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.006 -5.531 -5.774 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.688 -4.960 -5.884 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.527 -4.109 -4.838 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.202 -6.663 -3.736 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.690 -5.286 -2.720 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.297 -6.919 -2.357 1.00 1.00 H new ATOM 85 N PHE A 7 -3.876 -1.898 -2.401 1.00 1.00 N ATOM 86 CA PHE A 7 -4.919 -0.861 -2.370 1.00 1.00 C ATOM 87 C PHE A 7 -5.513 -0.684 -0.972 1.00 1.00 C ATOM 88 O PHE A 7 -6.416 0.129 -0.777 1.00 1.00 O ATOM 89 CB PHE A 7 -6.037 -1.199 -3.362 1.00 1.00 C ATOM 90 CG PHE A 7 -5.537 -1.694 -4.689 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.612 -0.959 -5.413 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.992 -2.894 -5.211 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.150 -1.412 -6.634 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.534 -3.351 -6.432 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.611 -2.610 -7.144 1.00 1.00 C ATOM 0 H PHE A 7 -2.925 -1.538 -2.474 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.445 0.078 -2.655 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.684 -1.957 -2.922 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.649 -0.311 -3.522 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.248 -0.022 -5.019 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.712 -3.478 -4.658 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.429 -0.830 -7.189 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.898 -4.287 -6.829 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.251 -2.967 -8.098 1.00 1.00 H new ATOM 105 N SER A 8 -5.010 -1.440 -0.004 1.00 1.00 N ATOM 106 CA SER A 8 -5.503 -1.352 1.364 1.00 1.00 C ATOM 107 C SER A 8 -5.088 -0.042 2.019 1.00 1.00 C ATOM 108 O SER A 8 -4.247 -0.023 2.918 1.00 1.00 O ATOM 109 CB SER A 8 -4.998 -2.538 2.181 1.00 1.00 C ATOM 110 OG SER A 8 -6.005 -3.524 2.329 1.00 1.00 O ATOM 0 H SER A 8 -4.262 -2.120 -0.141 1.00 1.00 H new ATOM 0 HA SER A 8 -6.592 -1.379 1.333 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.127 -2.975 1.693 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.674 -2.195 3.164 1.00 1.00 H new ATOM 0 HG SER A 8 -6.308 -3.545 3.261 1.00 1.00 H new ATOM 116 N GLY A 9 -5.700 1.046 1.562 1.00 1.00 N ATOM 117 CA GLY A 9 -5.412 2.371 2.102 1.00 1.00 C ATOM 118 C GLY A 9 -3.973 2.542 2.558 1.00 1.00 C ATOM 119 O GLY A 9 -3.057 1.948 1.991 1.00 1.00 O ATOM 0 H GLY A 9 -6.399 1.037 0.819 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.635 3.120 1.342 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.077 2.563 2.944 1.00 1.00 H new ATOM 123 N CYS A 10 -3.785 3.355 3.590 1.00 1.00 N ATOM 124 CA CYS A 10 -2.462 3.610 4.140 1.00 1.00 C ATOM 125 C CYS A 10 -2.554 3.994 5.616 1.00 1.00 C ATOM 126 O CYS A 10 -2.552 5.175 5.963 1.00 1.00 O ATOM 127 CB CYS A 10 -1.757 4.715 3.347 1.00 1.00 C ATOM 128 SG CYS A 10 -0.189 4.194 2.578 1.00 1.00 S ATOM 0 H CYS A 10 -4.539 3.852 4.065 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.877 2.694 4.059 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.430 5.074 2.568 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.561 5.556 4.012 1.00 1.00 H new ATOM 133 N ASP A 11 -2.643 2.985 6.479 1.00 1.00 N ATOM 134 CA ASP A 11 -2.743 3.211 7.918 1.00 1.00 C ATOM 135 C ASP A 11 -1.431 3.743 8.489 1.00 1.00 C ATOM 136 O ASP A 11 -0.460 3.941 7.760 1.00 1.00 O ATOM 137 CB ASP A 11 -3.132 1.915 8.631 1.00 1.00 C ATOM 138 CG ASP A 11 -4.629 1.677 8.623 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.384 2.634 8.895 1.00 1.00 O ATOM 140 OD2 ASP A 11 -5.047 0.534 8.342 1.00 1.00 O ATOM 0 H ASP A 11 -2.648 2.002 6.206 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.516 3.961 8.085 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.631 1.075 8.150 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.778 1.950 9.661 1.00 1.00 H new ATOM 145 N THR A 12 -1.415 3.975 9.800 1.00 1.00 N ATOM 146 CA THR A 12 -0.229 4.486 10.475 1.00 1.00 C ATOM 147 C THR A 12 0.875 3.434 10.523 1.00 1.00 C ATOM 148 O THR A 12 1.750 3.398 9.659 1.00 1.00 O ATOM 149 CB THR A 12 -0.584 4.953 11.890 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.720 4.260 12.377 1.00 1.00 O ATOM 151 CG2 THR A 12 -0.879 6.435 11.975 1.00 1.00 C ATOM 0 H THR A 12 -2.213 3.816 10.415 1.00 1.00 H new ATOM 0 HA THR A 12 0.144 5.337 9.905 1.00 1.00 H new ATOM 0 HB THR A 12 0.298 4.739 12.494 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.930 4.571 13.282 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.123 6.699 13.004 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.004 6.999 11.653 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.723 6.676 11.329 1.00 1.00 H new ATOM 159 N ASN A 13 0.825 2.580 11.537 1.00 1.00 N ATOM 160 CA ASN A 13 1.818 1.522 11.702 1.00 1.00 C ATOM 161 C ASN A 13 1.920 0.679 10.436 1.00 1.00 C ATOM 162 O ASN A 13 2.995 0.539 9.852 1.00 1.00 O ATOM 163 CB ASN A 13 1.458 0.634 12.894 1.00 1.00 C ATOM 164 CG ASN A 13 2.683 0.112 13.618 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.793 0.606 13.419 1.00 1.00 O ATOM 166 ND2 ASN A 13 2.487 -0.894 14.463 1.00 1.00 N ATOM 0 H ASN A 13 0.106 2.598 12.260 1.00 1.00 H new ATOM 0 HA ASN A 13 2.785 1.988 11.889 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.841 1.200 13.592 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.858 -0.208 12.548 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.274 -1.288 14.978 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.549 -1.272 14.597 1.00 1.00 H new ATOM 173 N ALA A 14 0.787 0.132 10.010 1.00 1.00 N ATOM 174 CA ALA A 14 0.722 -0.687 8.805 1.00 1.00 C ATOM 175 C ALA A 14 0.891 0.159 7.541 1.00 1.00 C ATOM 176 O ALA A 14 0.368 -0.197 6.483 1.00 1.00 O ATOM 177 CB ALA A 14 -0.598 -1.442 8.761 1.00 1.00 C ATOM 0 H ALA A 14 -0.108 0.243 10.487 1.00 1.00 H new ATOM 0 HA ALA A 14 1.545 -1.401 8.838 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.639 -2.051 7.858 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.678 -2.086 9.637 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.424 -0.731 8.756 1.00 1.00 H new ATOM 183 N ASP A 15 1.608 1.281 7.679 1.00 1.00 N ATOM 184 CA ASP A 15 1.862 2.234 6.595 1.00 1.00 C ATOM 185 C ASP A 15 2.421 1.569 5.343 1.00 1.00 C ATOM 186 O ASP A 15 3.470 1.954 4.826 1.00 1.00 O ATOM 187 CB ASP A 15 2.821 3.328 7.080 1.00 1.00 C ATOM 188 CG ASP A 15 2.130 4.666 7.256 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.310 5.030 6.387 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.410 5.351 8.263 1.00 1.00 O ATOM 0 H ASP A 15 2.035 1.556 8.564 1.00 1.00 H new ATOM 0 HA ASP A 15 0.902 2.672 6.320 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.265 3.024 8.028 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.637 3.435 6.365 1.00 1.00 H new ATOM 195 N CYS A 16 1.691 0.593 4.852 1.00 1.00 N ATOM 196 CA CYS A 16 2.062 -0.124 3.643 1.00 1.00 C ATOM 197 C CYS A 16 3.416 -0.805 3.764 1.00 1.00 C ATOM 198 O CYS A 16 4.434 -0.170 4.039 1.00 1.00 O ATOM 199 CB CYS A 16 2.071 0.832 2.457 1.00 1.00 C ATOM 200 SG CYS A 16 1.246 0.191 0.967 1.00 1.00 S ATOM 0 H CYS A 16 0.822 0.270 5.277 1.00 1.00 H new ATOM 0 HA CYS A 16 1.318 -0.905 3.489 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.587 1.763 2.753 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.104 1.074 2.209 1.00 1.00 H new ATOM 205 N CYS A 17 3.406 -2.107 3.533 1.00 1.00 N ATOM 206 CA CYS A 17 4.625 -2.917 3.587 1.00 1.00 C ATOM 207 C CYS A 17 5.712 -2.322 2.696 1.00 1.00 C ATOM 208 O CYS A 17 5.438 -1.472 1.849 1.00 1.00 O ATOM 209 CB CYS A 17 4.342 -4.355 3.142 1.00 1.00 C ATOM 210 SG CYS A 17 2.857 -5.095 3.889 1.00 1.00 S ATOM 0 H CYS A 17 2.564 -2.635 3.304 1.00 1.00 H new ATOM 0 HA CYS A 17 4.971 -2.922 4.621 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.235 -4.372 2.057 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.204 -4.975 3.387 1.00 1.00 H new ATOM 215 N GLU A 18 6.946 -2.774 2.895 1.00 1.00 N ATOM 216 CA GLU A 18 8.079 -2.291 2.115 1.00 1.00 C ATOM 217 C GLU A 18 8.028 -2.784 0.665 1.00 1.00 C ATOM 218 O GLU A 18 8.968 -3.419 0.187 1.00 1.00 O ATOM 219 CB GLU A 18 9.390 -2.731 2.771 1.00 1.00 C ATOM 220 CG GLU A 18 9.622 -4.233 2.725 1.00 1.00 C ATOM 221 CD GLU A 18 9.465 -4.891 4.082 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.319 -4.981 4.570 1.00 1.00 O ATOM 223 OE2 GLU A 18 10.490 -5.315 4.658 1.00 1.00 O ATOM 0 H GLU A 18 7.187 -3.477 3.593 1.00 1.00 H new ATOM 0 HA GLU A 18 8.026 -1.202 2.095 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.221 -2.229 2.275 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.394 -2.403 3.811 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.920 -4.684 2.024 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.624 -4.430 2.344 1.00 1.00 H new ATOM 230 N GLY A 19 6.936 -2.483 -0.036 1.00 1.00 N ATOM 231 CA GLY A 19 6.807 -2.899 -1.419 1.00 1.00 C ATOM 232 C GLY A 19 5.988 -1.913 -2.222 1.00 1.00 C ATOM 233 O GLY A 19 6.509 -1.226 -3.101 1.00 1.00 O ATOM 0 H GLY A 19 6.141 -1.959 0.331 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.797 -2.998 -1.864 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.339 -3.882 -1.462 1.00 1.00 H new ATOM 237 N TYR A 20 4.703 -1.838 -1.906 1.00 1.00 N ATOM 238 CA TYR A 20 3.799 -0.928 -2.582 1.00 1.00 C ATOM 239 C TYR A 20 3.989 0.498 -2.068 1.00 1.00 C ATOM 240 O TYR A 20 4.609 0.713 -1.027 1.00 1.00 O ATOM 241 CB TYR A 20 2.337 -1.367 -2.411 1.00 1.00 C ATOM 242 CG TYR A 20 2.095 -2.535 -1.474 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.457 -2.486 -0.134 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.486 -3.692 -1.944 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.222 -3.557 0.707 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.245 -4.765 -1.109 1.00 1.00 C ATOM 247 CZ TYR A 20 1.615 -4.692 0.216 1.00 1.00 C ATOM 248 OH TYR A 20 1.378 -5.759 1.052 1.00 1.00 O ATOM 0 H TYR A 20 4.264 -2.403 -1.179 1.00 1.00 H new ATOM 0 HA TYR A 20 4.036 -0.951 -3.646 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.763 -0.514 -2.050 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.940 -1.627 -3.392 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.930 -1.597 0.257 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.196 -3.753 -2.982 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.513 -3.504 1.746 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.769 -5.656 -1.492 1.00 1.00 H new ATOM 0 HH TYR A 20 1.808 -5.598 1.918 1.00 1.00 H new ATOM 258 N VAL A 21 3.457 1.469 -2.805 1.00 1.00 N ATOM 259 CA VAL A 21 3.578 2.874 -2.418 1.00 1.00 C ATOM 260 C VAL A 21 2.504 3.252 -1.402 1.00 1.00 C ATOM 261 O VAL A 21 1.844 2.383 -0.834 1.00 1.00 O ATOM 262 CB VAL A 21 3.487 3.832 -3.631 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.502 4.957 -3.496 1.00 1.00 C ATOM 264 CG2 VAL A 21 3.690 3.088 -4.945 1.00 1.00 C ATOM 0 H VAL A 21 2.940 1.311 -3.670 1.00 1.00 H new ATOM 0 HA VAL A 21 4.566 2.984 -1.971 1.00 1.00 H new ATOM 0 HB VAL A 21 2.485 4.261 -3.642 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.425 5.622 -4.357 1.00 1.00 H new ATOM 0 HG12 VAL A 21 4.302 5.520 -2.584 1.00 1.00 H new ATOM 0 HG13 VAL A 21 5.507 4.537 -3.451 1.00 1.00 H new ATOM 0 HG21 VAL A 21 3.620 3.790 -5.775 1.00 1.00 H new ATOM 0 HG22 VAL A 21 4.674 2.618 -4.949 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.922 2.322 -5.052 1.00 1.00 H new ATOM 274 N CYS A 22 2.330 4.552 -1.175 1.00 1.00 N ATOM 275 CA CYS A 22 1.333 5.030 -0.224 1.00 1.00 C ATOM 276 C CYS A 22 0.430 6.081 -0.853 1.00 1.00 C ATOM 277 O CYS A 22 -0.039 6.999 -0.180 1.00 1.00 O ATOM 278 CB CYS A 22 2.010 5.598 1.025 1.00 1.00 C ATOM 279 SG CYS A 22 0.868 5.919 2.408 1.00 1.00 S ATOM 0 H CYS A 22 2.864 5.289 -1.635 1.00 1.00 H new ATOM 0 HA CYS A 22 0.716 4.179 0.065 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.779 4.901 1.357 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.515 6.527 0.761 1.00 1.00 H new ATOM 284 N ARG A 23 0.178 5.929 -2.145 1.00 1.00 N ATOM 285 CA ARG A 23 -0.686 6.852 -2.870 1.00 1.00 C ATOM 286 C ARG A 23 -2.134 6.666 -2.418 1.00 1.00 C ATOM 287 O ARG A 23 -2.377 6.181 -1.313 1.00 1.00 O ATOM 288 CB ARG A 23 -0.548 6.620 -4.376 1.00 1.00 C ATOM 289 CG ARG A 23 0.787 7.085 -4.928 1.00 1.00 C ATOM 290 CD ARG A 23 0.825 6.987 -6.442 1.00 1.00 C ATOM 291 NE ARG A 23 2.009 7.630 -7.005 1.00 1.00 N ATOM 292 CZ ARG A 23 2.118 8.000 -8.279 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.117 7.791 -9.125 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.231 8.580 -8.708 1.00 1.00 N ATOM 0 H ARG A 23 0.560 5.174 -2.715 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.387 7.878 -2.654 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.672 5.558 -4.587 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.351 7.144 -4.894 1.00 1.00 H new ATOM 0 HG2 ARG A 23 0.969 8.116 -4.624 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.589 6.481 -4.503 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.808 5.938 -6.737 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.070 7.450 -6.857 1.00 1.00 H new ATOM 0 HE ARG A 23 2.800 7.806 -6.385 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.259 7.345 -8.800 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.205 8.076 -10.100 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.003 8.742 -8.062 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.315 8.864 -9.684 1.00 1.00 H new ATOM 308 N LEU A 24 -3.098 7.034 -3.265 1.00 1.00 N ATOM 309 CA LEU A 24 -4.510 6.878 -2.922 1.00 1.00 C ATOM 310 C LEU A 24 -4.764 5.487 -2.341 1.00 1.00 C ATOM 311 O LEU A 24 -5.645 5.300 -1.502 1.00 1.00 O ATOM 312 CB LEU A 24 -5.387 7.100 -4.156 1.00 1.00 C ATOM 313 CG LEU A 24 -5.202 8.453 -4.846 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.431 8.324 -6.343 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.144 9.488 -4.248 1.00 1.00 C ATOM 0 H LEU A 24 -2.927 7.439 -4.186 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.768 7.625 -2.171 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.179 6.310 -4.878 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.432 6.998 -3.864 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.177 8.786 -4.684 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.295 9.296 -6.817 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.717 7.614 -6.760 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.445 7.969 -6.527 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.999 10.445 -4.750 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.175 9.161 -4.380 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.933 9.601 -3.185 1.00 1.00 H new ATOM 327 N TRP A 25 -3.964 4.523 -2.786 1.00 1.00 N ATOM 328 CA TRP A 25 -4.063 3.148 -2.314 1.00 1.00 C ATOM 329 C TRP A 25 -2.685 2.564 -2.097 1.00 1.00 C ATOM 330 O TRP A 25 -1.678 3.130 -2.523 1.00 1.00 O ATOM 331 CB TRP A 25 -4.787 2.246 -3.322 1.00 1.00 C ATOM 332 CG TRP A 25 -4.892 2.809 -4.707 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.110 2.471 -5.773 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.818 3.792 -5.182 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.486 3.182 -6.882 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.534 4.002 -6.548 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.857 4.515 -4.591 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.254 4.904 -7.327 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.571 5.410 -5.366 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.266 5.598 -6.721 1.00 1.00 C ATOM 0 H TRP A 25 -3.232 4.673 -3.481 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.627 3.182 -1.382 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.266 1.290 -3.372 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.791 2.043 -2.950 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.309 1.747 -5.746 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -4.057 3.113 -7.805 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.098 4.377 -3.547 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -6.022 5.051 -8.372 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.377 5.974 -4.920 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.842 6.306 -7.299 1.00 1.00 H new ATOM 351 N CYS A 26 -2.656 1.393 -1.488 1.00 1.00 N ATOM 352 CA CYS A 26 -1.413 0.688 -1.279 1.00 1.00 C ATOM 353 C CYS A 26 -1.079 -0.044 -2.570 1.00 1.00 C ATOM 354 O CYS A 26 -1.095 -1.276 -2.636 1.00 1.00 O ATOM 355 CB CYS A 26 -1.536 -0.282 -0.115 1.00 1.00 C ATOM 356 SG CYS A 26 -0.730 0.284 1.417 1.00 1.00 S ATOM 0 H CYS A 26 -3.482 0.913 -1.131 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.615 1.386 -1.027 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.593 -0.457 0.087 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.104 -1.239 -0.407 1.00 1.00 H new ATOM 361 N LYS A 27 -0.841 0.754 -3.603 1.00 1.00 N ATOM 362 CA LYS A 27 -0.545 0.266 -4.945 1.00 1.00 C ATOM 363 C LYS A 27 0.839 -0.358 -5.046 1.00 1.00 C ATOM 364 O LYS A 27 1.820 0.195 -4.549 1.00 1.00 O ATOM 365 CB LYS A 27 -0.660 1.413 -5.950 1.00 1.00 C ATOM 366 CG LYS A 27 -1.009 0.958 -7.357 1.00 1.00 C ATOM 367 CD LYS A 27 -0.084 1.584 -8.388 1.00 1.00 C ATOM 368 CE LYS A 27 -0.721 1.608 -9.768 1.00 1.00 C ATOM 369 NZ LYS A 27 0.137 2.308 -10.764 1.00 1.00 N ATOM 0 H LYS A 27 -0.848 1.772 -3.532 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.274 -0.512 -5.172 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.421 2.113 -5.604 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.284 1.957 -5.977 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.941 -0.128 -7.417 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.041 1.226 -7.582 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.166 2.600 -8.084 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.850 1.024 -8.427 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.904 0.586 -10.101 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -1.690 2.104 -9.712 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.333 2.303 -11.692 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.291 3.290 -10.460 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.053 1.820 -10.837 1.00 1.00 H new ATOM 383 N LEU A 28 0.912 -1.495 -5.726 1.00 1.00 N ATOM 384 CA LEU A 28 2.176 -2.186 -5.935 1.00 1.00 C ATOM 385 C LEU A 28 3.054 -1.400 -6.891 1.00 1.00 C ATOM 386 O LEU A 28 2.581 -0.529 -7.619 1.00 1.00 O ATOM 387 CB LEU A 28 1.928 -3.594 -6.483 1.00 1.00 C ATOM 388 CG LEU A 28 2.452 -4.732 -5.602 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.309 -5.394 -4.848 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.202 -5.756 -6.441 1.00 1.00 C ATOM 0 H LEU A 28 0.106 -1.959 -6.144 1.00 1.00 H new ATOM 0 HA LEU A 28 2.689 -2.269 -4.977 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.856 -3.729 -6.625 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.392 -3.672 -7.466 1.00 1.00 H new ATOM 0 HG LEU A 28 3.145 -4.311 -4.874 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.701 -6.200 -4.228 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.815 -4.656 -4.215 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.591 -5.801 -5.560 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.567 -6.557 -5.798 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.531 -6.172 -7.193 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.046 -5.274 -6.934 1.00 1.00 H new ATOM 402 N ASP A 29 4.334 -1.716 -6.868 1.00 1.00 N ATOM 403 CA ASP A 29 5.313 -1.052 -7.722 1.00 1.00 C ATOM 404 C ASP A 29 4.990 -1.278 -9.197 1.00 1.00 C ATOM 405 O ASP A 29 5.657 -2.058 -9.878 1.00 1.00 O ATOM 406 CB ASP A 29 6.722 -1.563 -7.411 1.00 1.00 C ATOM 407 CG ASP A 29 7.781 -0.497 -7.615 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.719 0.541 -6.923 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.672 -0.701 -8.466 1.00 1.00 O ATOM 0 H ASP A 29 4.728 -2.436 -6.262 1.00 1.00 H new ATOM 0 HA ASP A 29 5.270 0.018 -7.519 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.759 -1.915 -6.380 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.944 -2.419 -8.048 1.00 1.00 H new