USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.341 K(o=-0.34,f=-1.4) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= 1 (180deg=0.634) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.267 K(o=-0.27,f=-1.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.099 -3.946 3.659 1.00 0.00 N ATOM 2 CA CYS A 1 -8.453 -4.251 2.241 1.00 0.00 C ATOM 3 C CYS A 1 -8.652 -2.951 1.434 1.00 0.00 C ATOM 4 O CYS A 1 -9.661 -2.268 1.628 1.00 0.00 O ATOM 5 CB CYS A 1 -9.696 -5.180 2.170 1.00 0.00 C ATOM 6 SG CYS A 1 -9.980 -5.755 0.463 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.970 -4.835 4.183 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.216 -3.397 3.686 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.864 -3.394 4.097 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.623 -4.789 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.553 -6.037 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.576 -4.646 2.529 1.00 0.00 H new ATOM 0 HG CYS A 1 -11.023 -6.530 0.434 1.00 0.00 H new ATOM 13 N ARG A 2 -7.684 -2.600 0.560 1.00 0.00 N ATOM 14 CA ARG A 2 -7.648 -1.431 -0.359 1.00 0.00 C ATOM 15 C ARG A 2 -6.263 -1.282 -1.016 1.00 0.00 C ATOM 16 O ARG A 2 -6.141 -1.313 -2.242 1.00 0.00 O ATOM 17 CB ARG A 2 -8.080 -0.110 0.331 1.00 0.00 C ATOM 18 CG ARG A 2 -9.399 0.435 -0.254 1.00 0.00 C ATOM 19 CD ARG A 2 -10.198 1.274 0.750 1.00 0.00 C ATOM 20 NE ARG A 2 -10.841 0.405 1.752 1.00 0.00 N ATOM 21 CZ ARG A 2 -11.769 0.752 2.637 1.00 0.00 C ATOM 22 NH1 ARG A 2 -12.293 -0.168 3.417 1.00 0.00 N ATOM 23 NH2 ARG A 2 -12.190 1.994 2.761 1.00 0.00 N ATOM 0 H ARG A 2 -6.841 -3.167 0.468 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.381 -1.630 -1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.200 -0.281 1.401 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.294 0.636 0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.177 1.042 -1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.013 -0.400 -0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.537 1.985 1.247 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.955 1.856 0.225 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.540 -0.570 1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.986 -1.138 3.339 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -13.006 0.088 4.100 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.802 2.726 2.166 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.904 2.224 3.452 1.00 0.00 H new ATOM 34 N LYS A 3 -5.217 -1.179 -0.187 1.00 0.00 N ATOM 35 CA LYS A 3 -3.802 -1.138 -0.605 1.00 0.00 C ATOM 36 C LYS A 3 -3.319 -2.447 -1.281 1.00 0.00 C ATOM 37 O LYS A 3 -4.031 -3.454 -1.223 1.00 0.00 O ATOM 38 CB LYS A 3 -2.955 -0.756 0.627 1.00 0.00 C ATOM 39 CG LYS A 3 -2.853 -1.888 1.675 1.00 0.00 C ATOM 40 CD LYS A 3 -2.993 -1.409 3.127 1.00 0.00 C ATOM 41 CE LYS A 3 -1.904 -0.413 3.552 1.00 0.00 C ATOM 42 NZ LYS A 3 -2.065 -0.019 4.981 1.00 0.00 N ATOM 0 H LYS A 3 -5.331 -1.120 0.825 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.683 -0.385 -1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.952 -0.483 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.388 0.127 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.626 -2.629 1.471 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.893 -2.390 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.970 -0.943 3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.963 -2.273 3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.921 -0.859 3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.951 0.474 2.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.317 0.654 5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.995 0.428 5.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.996 -0.864 5.584 1.00 0.00 H new ATOM 52 N ALA A 4 -2.118 -2.421 -1.883 1.00 0.00 N ATOM 53 CA ALA A 4 -1.423 -3.489 -2.634 1.00 0.00 C ATOM 54 C ALA A 4 -2.075 -4.895 -2.551 1.00 0.00 C ATOM 55 O ALA A 4 -1.881 -5.622 -1.577 1.00 0.00 O ATOM 56 CB ALA A 4 0.052 -3.500 -2.206 1.00 0.00 C ATOM 0 H ALA A 4 -1.553 -1.572 -1.855 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.512 -3.248 -3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.583 -4.282 -2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.503 -2.533 -2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.119 -3.693 -1.135 1.00 0.00 H new ATOM 62 N GLY A 5 -2.845 -5.297 -3.576 1.00 0.00 N ATOM 63 CA GLY A 5 -3.696 -6.508 -3.531 1.00 0.00 C ATOM 64 C GLY A 5 -2.905 -7.820 -3.592 1.00 0.00 C ATOM 65 O GLY A 5 -3.308 -8.826 -3.008 1.00 0.00 O ATOM 0 H GLY A 5 -2.898 -4.794 -4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.287 -6.492 -2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.399 -6.479 -4.364 1.00 0.00 H new ATOM 69 N VAL A 6 -1.749 -7.773 -4.251 1.00 0.00 N ATOM 70 CA VAL A 6 -0.705 -8.821 -4.285 1.00 0.00 C ATOM 71 C VAL A 6 -0.148 -9.213 -2.903 1.00 0.00 C ATOM 72 O VAL A 6 0.303 -10.342 -2.711 1.00 0.00 O ATOM 73 CB VAL A 6 0.490 -8.354 -5.149 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.190 -8.540 -6.645 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.926 -6.898 -4.877 1.00 0.00 C ATOM 0 H VAL A 6 -1.491 -6.960 -4.811 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.201 -9.696 -4.704 1.00 0.00 H new ATOM 0 HB VAL A 6 1.327 -8.989 -4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.045 -8.205 -7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.000 -9.594 -6.850 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.688 -7.954 -6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.768 -6.644 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.095 -6.224 -5.085 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.223 -6.796 -3.833 1.00 0.00 H new ATOM 85 N GLY A 7 -0.159 -8.271 -1.956 1.00 0.00 N ATOM 86 CA GLY A 7 0.495 -8.322 -0.646 1.00 0.00 C ATOM 87 C GLY A 7 1.245 -7.008 -0.459 1.00 0.00 C ATOM 88 O GLY A 7 0.672 -6.030 0.010 1.00 0.00 O ATOM 0 H GLY A 7 -0.659 -7.393 -2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.242 -8.459 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.182 -9.167 -0.593 1.00 0.00 H new ATOM 92 N GLN A 8 2.503 -6.973 -0.902 1.00 0.00 N ATOM 93 CA GLN A 8 3.330 -5.767 -1.031 1.00 0.00 C ATOM 94 C GLN A 8 4.391 -5.995 -2.135 1.00 0.00 C ATOM 95 O GLN A 8 5.585 -6.117 -1.850 1.00 0.00 O ATOM 96 CB GLN A 8 3.969 -5.292 0.300 1.00 0.00 C ATOM 97 CG GLN A 8 3.063 -4.534 1.298 1.00 0.00 C ATOM 98 CD GLN A 8 2.354 -5.418 2.340 1.00 0.00 C ATOM 99 OE1 GLN A 8 2.633 -6.598 2.524 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.419 -4.870 3.093 1.00 0.00 N ATOM 0 H GLN A 8 2.996 -7.817 -1.193 1.00 0.00 H new ATOM 0 HA GLN A 8 2.670 -4.948 -1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.373 -6.167 0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.813 -4.647 0.056 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.667 -3.794 1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.307 -3.987 0.735 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.167 -3.890 2.961 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.948 -5.426 3.807 1.00 0.00 H new HETATM 107 N SEP A 9 3.946 -6.049 -3.404 1.00 0.00 N HETATM 108 CA SEP A 9 4.808 -6.037 -4.606 1.00 0.00 C HETATM 109 CB SEP A 9 4.904 -7.432 -5.246 1.00 0.00 C HETATM 110 OG SEP A 9 5.928 -7.447 -6.233 1.00 0.00 O HETATM 111 C SEP A 9 4.388 -4.918 -5.580 1.00 0.00 C HETATM 112 O SEP A 9 3.617 -5.099 -6.530 1.00 0.00 O HETATM 113 P SEP A 9 7.075 -8.598 -6.303 1.00 0.00 P HETATM 114 O1P SEP A 9 7.779 -8.285 -7.575 1.00 0.00 O HETATM 115 O2P SEP A 9 7.907 -8.380 -5.089 1.00 0.00 O HETATM 116 O3P SEP A 9 6.337 -9.888 -6.328 1.00 0.00 O HETATM 0 HB3 SEP A 9 5.115 -8.178 -4.480 1.00 0.00 H new HETATM 0 HB2 SEP A 9 3.949 -7.700 -5.698 1.00 0.00 H new HETATM 0 HA SEP A 9 5.827 -5.794 -4.304 1.00 0.00 H new ATOM 121 N TRP A 10 4.887 -3.722 -5.263 1.00 0.00 N ATOM 122 CA TRP A 10 4.534 -2.406 -5.823 1.00 0.00 C ATOM 123 C TRP A 10 5.573 -1.340 -5.391 1.00 0.00 C ATOM 124 O TRP A 10 6.723 -1.682 -5.100 1.00 0.00 O ATOM 125 CB TRP A 10 3.095 -2.047 -5.379 1.00 0.00 C ATOM 126 CG TRP A 10 2.938 -1.773 -3.912 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.243 -2.643 -2.927 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.470 -0.569 -3.232 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.066 -2.059 -1.695 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.574 -0.788 -1.827 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.993 0.693 -3.643 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.228 0.174 -0.885 1.00 0.00 C ATOM 133 CZ3 TRP A 10 1.635 1.674 -2.693 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.752 1.413 -1.321 1.00 0.00 C ATOM 0 H TRP A 10 5.610 -3.636 -4.548 1.00 0.00 H new ATOM 0 HA TRP A 10 4.557 -2.436 -6.912 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.767 -1.169 -5.935 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.430 -2.866 -5.654 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.579 -3.657 -3.084 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.273 -2.511 -0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.901 0.911 -4.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.326 -0.034 0.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.268 2.633 -3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.474 2.169 -0.601 1.00 0.00 H new ATOM 144 N LYS A 11 5.204 -0.049 -5.326 1.00 0.00 N ATOM 145 CA LYS A 11 6.147 1.042 -5.015 1.00 0.00 C ATOM 146 C LYS A 11 6.752 0.969 -3.588 1.00 0.00 C ATOM 147 O LYS A 11 7.958 1.177 -3.429 1.00 0.00 O ATOM 148 CB LYS A 11 5.505 2.410 -5.367 1.00 0.00 C ATOM 149 CG LYS A 11 4.457 2.937 -4.371 1.00 0.00 C ATOM 150 CD LYS A 11 5.042 3.872 -3.305 1.00 0.00 C ATOM 151 CE LYS A 11 4.231 3.896 -1.990 1.00 0.00 C ATOM 152 NZ LYS A 11 3.239 5.008 -1.971 1.00 0.00 N ATOM 0 H LYS A 11 4.248 0.268 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 11 7.023 0.916 -5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.300 3.151 -5.454 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.037 2.328 -6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.679 3.467 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.978 2.091 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.064 3.564 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.093 4.883 -3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.713 2.945 -1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.912 4.002 -1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.000 5.243 -0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.645 5.844 -2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.378 4.714 -2.475 1.00 0.00 H new ATOM 162 N GLU A 12 5.917 0.649 -2.584 1.00 0.00 N ATOM 163 CA GLU A 12 6.192 0.593 -1.130 1.00 0.00 C ATOM 164 C GLU A 12 6.697 1.898 -0.470 1.00 0.00 C ATOM 165 O GLU A 12 7.259 2.778 -1.118 1.00 0.00 O ATOM 166 CB GLU A 12 7.141 -0.571 -0.769 1.00 0.00 C ATOM 167 CG GLU A 12 6.405 -1.902 -0.616 1.00 0.00 C ATOM 168 CD GLU A 12 7.350 -2.967 -0.038 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.252 -3.449 -0.766 1.00 0.00 O ATOM 170 OE2 GLU A 12 7.219 -3.306 1.163 1.00 0.00 O ATOM 0 H GLU A 12 4.948 0.401 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 12 5.201 0.425 -0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.902 -0.668 -1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.659 -0.337 0.161 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.543 -1.776 0.039 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.025 -2.229 -1.584 1.00 0.00 H new ATOM 175 N ASN A 13 6.483 2.001 0.851 1.00 0.00 N ATOM 176 CA ASN A 13 6.849 3.107 1.759 1.00 0.00 C ATOM 177 C ASN A 13 5.812 4.251 1.694 1.00 0.00 C ATOM 178 O ASN A 13 5.796 5.035 0.742 1.00 0.00 O ATOM 179 CB ASN A 13 8.300 3.590 1.559 1.00 0.00 C ATOM 180 CG ASN A 13 8.753 4.496 2.700 1.00 0.00 C ATOM 181 OD1 ASN A 13 9.296 4.041 3.701 1.00 0.00 O ATOM 182 ND2 ASN A 13 8.536 5.796 2.594 1.00 0.00 N ATOM 0 H ASN A 13 6.010 1.252 1.357 1.00 0.00 H new ATOM 0 HA ASN A 13 6.821 2.713 2.775 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.965 2.729 1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.378 4.127 0.614 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.820 6.424 3.346 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.084 6.171 1.760 1.00 0.00 H new HETATM 188 N SEP A 14 4.930 4.291 2.705 1.00 0.00 N HETATM 189 CA SEP A 14 3.809 5.243 2.910 1.00 0.00 C HETATM 190 CB SEP A 14 4.267 6.717 2.946 1.00 0.00 C HETATM 191 OG SEP A 14 5.080 6.958 4.089 1.00 0.00 O HETATM 192 C SEP A 14 2.648 5.019 1.908 1.00 0.00 C HETATM 193 O SEP A 14 2.666 5.570 0.798 1.00 0.00 O HETATM 194 P SEP A 14 5.579 8.447 4.513 1.00 0.00 P HETATM 195 O1P SEP A 14 6.382 8.194 5.739 1.00 0.00 O HETATM 196 O2P SEP A 14 6.380 8.933 3.358 1.00 0.00 O HETATM 197 O3P SEP A 14 4.329 9.215 4.762 1.00 0.00 O HETATM 0 HB3 SEP A 14 4.824 6.953 2.040 1.00 0.00 H new HETATM 0 HB2 SEP A 14 3.397 7.374 2.966 1.00 0.00 H new HETATM 0 HA SEP A 14 3.415 5.023 3.902 1.00 0.00 H new ATOM 202 N PRO A 15 1.649 4.177 2.256 1.00 0.00 N ATOM 203 CA PRO A 15 0.479 3.898 1.420 1.00 0.00 C ATOM 204 C PRO A 15 -0.578 5.008 1.519 1.00 0.00 C ATOM 205 O PRO A 15 -0.469 5.918 2.344 1.00 0.00 O ATOM 206 CB PRO A 15 -0.052 2.552 1.931 1.00 0.00 C ATOM 207 CG PRO A 15 0.277 2.603 3.421 1.00 0.00 C ATOM 208 CD PRO A 15 1.605 3.355 3.460 1.00 0.00 C ATOM 0 HA PRO A 15 0.736 3.859 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.123 2.447 1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.435 1.711 1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.497 3.123 3.987 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.367 1.604 3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.675 3.973 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.444 2.660 3.486 1.00 0.00 H new ATOM 213 N LEU A 16 -1.613 4.916 0.671 1.00 0.00 N ATOM 214 CA LEU A 16 -2.685 5.917 0.564 1.00 0.00 C ATOM 215 C LEU A 16 -4.101 5.317 0.651 1.00 0.00 C ATOM 216 O LEU A 16 -4.894 5.820 1.445 1.00 0.00 O ATOM 217 CB LEU A 16 -2.497 6.797 -0.698 1.00 0.00 C ATOM 218 CG LEU A 16 -2.125 6.097 -2.030 1.00 0.00 C ATOM 219 CD1 LEU A 16 -2.710 6.876 -3.217 1.00 0.00 C ATOM 220 CD2 LEU A 16 -0.601 5.998 -2.219 1.00 0.00 C ATOM 0 H LEU A 16 -1.731 4.131 0.030 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.597 6.560 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.423 7.350 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.721 7.531 -0.480 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.541 5.090 -1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.443 6.376 -4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.795 6.917 -3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.308 7.889 -3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.383 5.501 -3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.170 6.999 -2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.169 5.424 -1.399 1.00 0.00 H new ATOM 231 N ASN A 17 -4.391 4.269 -0.140 1.00 0.00 N ATOM 232 CA ASN A 17 -5.613 3.427 -0.232 1.00 0.00 C ATOM 233 C ASN A 17 -5.928 3.023 -1.685 1.00 0.00 C ATOM 234 O ASN A 17 -6.298 1.875 -1.923 1.00 0.00 O ATOM 235 CB ASN A 17 -6.890 4.030 0.406 1.00 0.00 C ATOM 236 CG ASN A 17 -7.023 3.799 1.914 1.00 0.00 C ATOM 237 OD1 ASN A 17 -6.466 2.868 2.488 1.00 0.00 O ATOM 238 ND2 ASN A 17 -7.813 4.613 2.593 1.00 0.00 N ATOM 0 H ASN A 17 -3.695 3.948 -0.813 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.352 2.551 0.361 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.904 5.103 0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.763 3.606 -0.091 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.959 4.467 3.592 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.277 5.387 2.118 1.00 0.00 H new ATOM 244 N VAL A 18 -5.783 3.943 -2.653 1.00 0.00 N ATOM 245 CA VAL A 18 -5.993 3.638 -4.093 1.00 0.00 C ATOM 246 C VAL A 18 -4.961 2.598 -4.576 1.00 0.00 C ATOM 247 O VAL A 18 -5.292 1.708 -5.362 1.00 0.00 O ATOM 248 CB VAL A 18 -5.952 4.912 -4.975 1.00 0.00 C ATOM 249 CG1 VAL A 18 -6.145 4.598 -6.470 1.00 0.00 C ATOM 250 CG2 VAL A 18 -7.047 5.909 -4.554 1.00 0.00 C ATOM 0 H VAL A 18 -5.520 4.912 -2.471 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.993 3.216 -4.196 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.963 5.346 -4.828 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.108 5.524 -7.044 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.352 3.930 -6.807 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.112 4.117 -6.619 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.997 6.794 -5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.026 5.441 -4.661 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.895 6.199 -3.514 1.00 0.00 H new ATOM 260 N SER A 19 -3.735 2.681 -4.042 1.00 0.00 N ATOM 261 CA SER A 19 -2.644 1.702 -4.159 1.00 0.00 C ATOM 262 C SER A 19 -2.025 1.380 -2.788 1.00 0.00 C ATOM 263 O SER A 19 -1.542 0.234 -2.639 1.00 0.00 O ATOM 264 CB SER A 19 -1.583 2.176 -5.161 1.00 0.00 C ATOM 265 OG SER A 19 -1.137 3.494 -4.868 1.00 0.00 O ATOM 266 OXT SER A 19 -2.126 2.213 -1.850 1.00 0.00 O ATOM 0 H SER A 19 -3.460 3.486 -3.480 1.00 0.00 H new ATOM 0 HA SER A 19 -3.070 0.775 -4.544 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.734 1.492 -5.144 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.996 2.147 -6.169 1.00 0.00 H new ATOM 0 HG SER A 19 -0.461 3.764 -5.524 1.00 0.00 H new TER 271 SER A 19