USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.69 K(o=0.69,f=-7.3!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 170:sc= 0.558 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0215) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00545 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0412 K(o=-0.041,f=-0.83) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.753 9.879 -6.703 1.00 10.97 N ATOM 2 CA GLU A 1 12.848 8.891 -6.542 1.00 10.49 C ATOM 3 C GLU A 1 12.284 7.479 -6.460 1.00 9.37 C ATOM 4 O GLU A 1 11.323 7.230 -5.737 1.00 9.20 O ATOM 5 CB GLU A 1 13.647 9.195 -5.271 1.00 11.09 C ATOM 6 CG GLU A 1 14.765 8.199 -4.980 1.00 11.64 C ATOM 7 CD GLU A 1 15.557 8.573 -3.749 1.00 11.98 C ATOM 8 OE1 GLU A 1 16.512 9.369 -3.872 1.00 12.12 O ATOM 9 OE2 GLU A 1 15.223 8.090 -2.648 1.00 12.27 O ATOM 0 H1 GLU A 1 12.155 10.837 -6.757 1.00 10.97 H new ATOM 0 H2 GLU A 1 11.226 9.674 -7.576 1.00 10.97 H new ATOM 0 H3 GLU A 1 11.109 9.819 -5.888 1.00 10.97 H new ATOM 0 HA GLU A 1 13.505 8.961 -7.409 1.00 10.49 H new ATOM 0 HB2 GLU A 1 14.078 10.193 -5.357 1.00 11.09 H new ATOM 0 HB3 GLU A 1 12.964 9.215 -4.422 1.00 11.09 H new ATOM 0 HG2 GLU A 1 14.338 7.205 -4.847 1.00 11.64 H new ATOM 0 HG3 GLU A 1 15.435 8.146 -5.838 1.00 11.64 H new ATOM 18 N ASN A 2 12.881 6.556 -7.198 1.00 8.78 N ATOM 19 CA ASN A 2 12.458 5.166 -7.155 1.00 7.79 C ATOM 20 C ASN A 2 13.576 4.318 -6.569 1.00 7.65 C ATOM 21 O ASN A 2 14.599 4.091 -7.209 1.00 8.01 O ATOM 22 CB ASN A 2 12.087 4.655 -8.549 1.00 7.44 C ATOM 23 CG ASN A 2 11.304 3.353 -8.484 1.00 7.71 C ATOM 24 OD1 ASN A 2 11.466 2.561 -7.555 1.00 8.08 O ATOM 25 ND2 ASN A 2 10.447 3.124 -9.466 1.00 7.83 N ATOM 0 H ASN A 2 13.658 6.744 -7.832 1.00 8.78 H new ATOM 0 HA ASN A 2 11.571 5.093 -6.526 1.00 7.79 H new ATOM 0 HB2 ASN A 2 11.495 5.410 -9.067 1.00 7.44 H new ATOM 0 HB3 ASN A 2 12.994 4.505 -9.134 1.00 7.44 H new ATOM 0 HD21 ASN A 2 9.893 2.268 -9.470 1.00 7.83 H new ATOM 0 HD22 ASN A 2 10.340 3.804 -10.219 1.00 7.83 H new ATOM 32 N PHE A 3 13.373 3.877 -5.341 1.00 7.41 N ATOM 33 CA PHE A 3 14.386 3.129 -4.606 1.00 7.58 C ATOM 34 C PHE A 3 14.256 1.625 -4.832 1.00 7.13 C ATOM 35 O PHE A 3 15.138 0.858 -4.446 1.00 7.38 O ATOM 36 CB PHE A 3 14.277 3.449 -3.109 1.00 7.90 C ATOM 37 CG PHE A 3 12.909 3.193 -2.534 1.00 7.64 C ATOM 38 CD1 PHE A 3 11.920 4.162 -2.599 1.00 7.93 C ATOM 39 CD2 PHE A 3 12.612 1.980 -1.932 1.00 7.41 C ATOM 40 CE1 PHE A 3 10.664 3.927 -2.075 1.00 8.05 C ATOM 41 CE2 PHE A 3 11.358 1.742 -1.407 1.00 7.55 C ATOM 42 CZ PHE A 3 10.384 2.716 -1.480 1.00 7.90 C ATOM 0 H PHE A 3 12.506 4.024 -4.824 1.00 7.41 H new ATOM 0 HA PHE A 3 15.365 3.432 -4.978 1.00 7.58 H new ATOM 0 HB2 PHE A 3 15.008 2.851 -2.564 1.00 7.90 H new ATOM 0 HB3 PHE A 3 14.538 4.495 -2.950 1.00 7.90 H new ATOM 0 HD1 PHE A 3 12.134 5.112 -3.065 1.00 7.93 H new ATOM 0 HD2 PHE A 3 13.370 1.213 -1.873 1.00 7.41 H new ATOM 0 HE1 PHE A 3 9.903 4.691 -2.131 1.00 8.05 H new ATOM 0 HE2 PHE A 3 11.139 0.793 -0.939 1.00 7.55 H new ATOM 0 HZ PHE A 3 9.402 2.530 -1.071 1.00 7.90 H new ATOM 52 N SER A 4 13.161 1.203 -5.457 1.00 6.78 N ATOM 53 CA SER A 4 12.892 -0.219 -5.634 1.00 6.66 C ATOM 54 C SER A 4 11.776 -0.455 -6.653 1.00 5.87 C ATOM 55 O SER A 4 12.035 -0.822 -7.801 1.00 6.04 O ATOM 56 CB SER A 4 12.520 -0.851 -4.290 1.00 7.24 C ATOM 57 OG SER A 4 12.286 -2.240 -4.422 1.00 7.87 O ATOM 0 H SER A 4 12.450 1.822 -5.847 1.00 6.78 H new ATOM 0 HA SER A 4 13.798 -0.688 -6.017 1.00 6.66 H new ATOM 0 HB2 SER A 4 13.322 -0.682 -3.572 1.00 7.24 H new ATOM 0 HB3 SER A 4 11.629 -0.366 -3.892 1.00 7.24 H new ATOM 0 HG SER A 4 12.052 -2.617 -3.548 1.00 7.87 H new ATOM 63 N GLY A 5 10.540 -0.237 -6.226 1.00 5.33 N ATOM 64 CA GLY A 5 9.407 -0.455 -7.103 1.00 4.84 C ATOM 65 C GLY A 5 8.675 0.828 -7.414 1.00 4.13 C ATOM 66 O GLY A 5 8.514 1.191 -8.578 1.00 4.49 O ATOM 0 H GLY A 5 10.302 0.087 -5.289 1.00 5.33 H new ATOM 0 HA2 GLY A 5 9.750 -0.910 -8.032 1.00 4.84 H new ATOM 0 HA3 GLY A 5 8.719 -1.161 -6.637 1.00 4.84 H new ATOM 70 N GLY A 6 8.242 1.516 -6.372 1.00 3.56 N ATOM 71 CA GLY A 6 7.556 2.777 -6.559 1.00 3.26 C ATOM 72 C GLY A 6 6.133 2.726 -6.047 1.00 2.41 C ATOM 73 O GLY A 6 5.182 2.848 -6.816 1.00 2.70 O ATOM 0 H GLY A 6 8.352 1.226 -5.400 1.00 3.56 H new ATOM 0 HA2 GLY A 6 8.100 3.567 -6.041 1.00 3.26 H new ATOM 0 HA3 GLY A 6 7.552 3.035 -7.618 1.00 3.26 H new ATOM 77 N CYS A 7 5.984 2.535 -4.743 1.00 1.63 N ATOM 78 CA CYS A 7 4.665 2.470 -4.127 1.00 0.88 C ATOM 79 C CYS A 7 4.183 3.873 -3.790 1.00 0.58 C ATOM 80 O CYS A 7 4.438 4.393 -2.702 1.00 0.75 O ATOM 81 CB CYS A 7 4.703 1.588 -2.878 1.00 0.51 C ATOM 82 SG CYS A 7 5.531 -0.010 -3.156 1.00 1.33 S ATOM 0 H CYS A 7 6.760 2.422 -4.091 1.00 1.63 H new ATOM 0 HA CYS A 7 3.963 2.023 -4.831 1.00 0.88 H new ATOM 0 HB2 CYS A 7 5.217 2.122 -2.079 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.684 1.408 -2.537 1.00 0.51 H new ATOM 87 N VAL A 8 3.530 4.491 -4.762 1.00 0.59 N ATOM 88 CA VAL A 8 3.082 5.871 -4.644 1.00 0.57 C ATOM 89 C VAL A 8 1.797 5.988 -3.830 1.00 0.57 C ATOM 90 O VAL A 8 1.233 4.982 -3.403 1.00 0.65 O ATOM 91 CB VAL A 8 2.848 6.494 -6.034 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.151 6.577 -6.813 1.00 1.16 C ATOM 93 CG2 VAL A 8 1.810 5.701 -6.822 1.00 0.96 C ATOM 0 H VAL A 8 3.296 4.052 -5.653 1.00 0.59 H new ATOM 0 HA VAL A 8 3.874 6.410 -4.125 1.00 0.57 H new ATOM 0 HB VAL A 8 2.466 7.504 -5.886 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.963 7.020 -7.791 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.863 7.195 -6.266 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.563 5.576 -6.941 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.664 6.162 -7.799 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.158 4.676 -6.953 1.00 0.96 H new ATOM 0 HG23 VAL A 8 0.865 5.697 -6.278 1.00 0.96 H new ATOM 103 N ALA A 9 1.352 7.229 -3.620 1.00 0.73 N ATOM 104 CA ALA A 9 0.094 7.510 -2.931 1.00 0.90 C ATOM 105 C ALA A 9 -1.048 6.715 -3.549 1.00 0.93 C ATOM 106 O ALA A 9 -1.337 6.836 -4.743 1.00 1.91 O ATOM 107 CB ALA A 9 -0.210 9.004 -2.967 1.00 1.18 C ATOM 0 H ALA A 9 1.853 8.064 -3.923 1.00 0.73 H new ATOM 0 HA ALA A 9 0.196 7.204 -1.890 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -1.150 9.197 -2.450 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.594 9.551 -2.474 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.292 9.334 -4.003 1.00 1.18 H new ATOM 113 N GLY A 10 -1.681 5.892 -2.736 1.00 0.53 N ATOM 114 CA GLY A 10 -2.692 4.991 -3.229 1.00 0.42 C ATOM 115 C GLY A 10 -2.236 3.559 -3.093 1.00 0.35 C ATOM 116 O GLY A 10 -3.032 2.623 -3.154 1.00 0.46 O ATOM 0 H GLY A 10 -1.510 5.832 -1.732 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.619 5.138 -2.675 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.907 5.213 -4.274 1.00 0.42 H new ATOM 120 N TYR A 11 -0.936 3.390 -2.895 1.00 0.31 N ATOM 121 CA TYR A 11 -0.352 2.081 -2.696 1.00 0.30 C ATOM 122 C TYR A 11 0.220 1.954 -1.298 1.00 0.38 C ATOM 123 O TYR A 11 0.964 2.814 -0.831 1.00 0.60 O ATOM 124 CB TYR A 11 0.733 1.808 -3.736 1.00 0.31 C ATOM 125 CG TYR A 11 0.185 1.417 -5.085 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.174 0.107 -5.370 1.00 0.31 C ATOM 127 CD2 TYR A 11 0.034 2.369 -6.079 1.00 0.46 C ATOM 128 CE1 TYR A 11 -0.671 -0.240 -6.612 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.460 2.036 -7.321 1.00 0.51 C ATOM 130 CZ TYR A 11 -0.839 0.663 -7.556 1.00 0.38 C ATOM 131 OH TYR A 11 -1.298 0.394 -8.830 1.00 0.50 O ATOM 0 H TYR A 11 -0.263 4.156 -2.869 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.142 1.340 -2.816 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.351 2.699 -3.848 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.383 1.012 -3.372 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.063 -0.652 -4.610 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.309 3.394 -5.876 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -0.926 -1.270 -6.812 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.561 2.781 -8.097 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.338 1.226 -9.346 1.00 0.50 H new ATOM 141 N MET A 12 -0.154 0.880 -0.638 1.00 0.41 N ATOM 142 CA MET A 12 0.331 0.567 0.688 1.00 0.48 C ATOM 143 C MET A 12 1.527 -0.365 0.582 1.00 0.45 C ATOM 144 O MET A 12 1.664 -1.094 -0.404 1.00 0.59 O ATOM 145 CB MET A 12 -0.780 -0.085 1.515 1.00 0.57 C ATOM 146 CG MET A 12 -1.405 -1.311 0.858 1.00 0.63 C ATOM 147 SD MET A 12 -2.796 -1.967 1.806 1.00 1.00 S ATOM 148 CE MET A 12 -3.266 -3.379 0.811 1.00 1.75 C ATOM 0 H MET A 12 -0.810 0.193 -1.010 1.00 0.41 H new ATOM 0 HA MET A 12 0.638 1.486 1.187 1.00 0.48 H new ATOM 0 HB2 MET A 12 -0.375 -0.372 2.485 1.00 0.57 H new ATOM 0 HB3 MET A 12 -1.561 0.652 1.701 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.743 -1.050 -0.145 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.647 -2.086 0.747 1.00 0.63 H new ATOM 0 HE1 MET A 12 -4.114 -3.884 1.273 1.00 1.75 H new ATOM 0 HE2 MET A 12 -3.544 -3.044 -0.188 1.00 1.75 H new ATOM 0 HE3 MET A 12 -2.426 -4.071 0.741 1.00 1.75 H new ATOM 158 N ARG A 13 2.390 -0.328 1.583 1.00 0.52 N ATOM 159 CA ARG A 13 3.576 -1.169 1.594 1.00 0.53 C ATOM 160 C ARG A 13 3.288 -2.546 2.151 1.00 0.52 C ATOM 161 O ARG A 13 2.737 -2.690 3.242 1.00 0.83 O ATOM 162 CB ARG A 13 4.690 -0.521 2.408 1.00 0.72 C ATOM 163 CG ARG A 13 5.532 0.442 1.602 1.00 1.27 C ATOM 164 CD ARG A 13 6.257 -0.274 0.476 1.00 1.36 C ATOM 165 NE ARG A 13 7.229 -1.239 0.983 1.00 1.42 N ATOM 166 CZ ARG A 13 8.538 -1.164 0.724 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.006 -0.172 -0.023 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.381 -2.054 1.239 1.00 2.51 N ATOM 0 H ARG A 13 2.292 0.276 2.399 1.00 0.52 H new ATOM 0 HA ARG A 13 3.895 -1.277 0.557 1.00 0.53 H new ATOM 0 HB2 ARG A 13 4.252 0.009 3.254 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.332 -1.300 2.818 1.00 0.72 H new ATOM 0 HG2 ARG A 13 4.898 1.226 1.189 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.257 0.929 2.254 1.00 1.27 H new ATOM 0 HD2 ARG A 13 5.531 -0.787 -0.155 1.00 1.36 H new ATOM 0 HD3 ARG A 13 6.765 0.458 -0.152 1.00 1.36 H new ATOM 0 HE ARG A 13 6.892 -2.008 1.563 1.00 1.42 H new ATOM 0 HH11 ARG A 13 8.367 0.530 -0.397 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.004 -0.111 -0.223 1.00 2.38 H new ATOM 0 HH21 ARG A 13 9.030 -2.802 1.837 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.378 -1.989 1.036 1.00 2.51 H new ATOM 182 N THR A 14 3.666 -3.552 1.390 1.00 0.37 N ATOM 183 CA THR A 14 3.611 -4.915 1.862 1.00 0.48 C ATOM 184 C THR A 14 4.923 -5.261 2.562 1.00 0.43 C ATOM 185 O THR A 14 5.953 -4.627 2.305 1.00 0.39 O ATOM 186 CB THR A 14 3.366 -5.901 0.697 1.00 0.64 C ATOM 187 OG1 THR A 14 4.450 -5.849 -0.243 1.00 0.67 O ATOM 188 CG2 THR A 14 2.061 -5.577 -0.015 1.00 0.80 C ATOM 0 H THR A 14 4.016 -3.448 0.438 1.00 0.37 H new ATOM 0 HA THR A 14 2.780 -5.005 2.562 1.00 0.48 H new ATOM 0 HB THR A 14 3.303 -6.906 1.115 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.363 -6.585 -0.884 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.907 -6.282 -0.832 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.233 -5.652 0.690 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.106 -4.564 -0.414 1.00 0.80 H new ATOM 196 N PRO A 15 4.916 -6.261 3.454 1.00 0.58 N ATOM 197 CA PRO A 15 6.128 -6.685 4.167 1.00 0.62 C ATOM 198 C PRO A 15 7.186 -7.246 3.220 1.00 0.64 C ATOM 199 O PRO A 15 8.349 -7.395 3.595 1.00 0.83 O ATOM 200 CB PRO A 15 5.631 -7.766 5.126 1.00 0.81 C ATOM 201 CG PRO A 15 4.340 -8.238 4.546 1.00 1.15 C ATOM 202 CD PRO A 15 3.738 -7.058 3.843 1.00 0.81 C ATOM 0 HA PRO A 15 6.613 -5.851 4.674 1.00 0.62 H new ATOM 0 HB2 PRO A 15 6.349 -8.582 5.206 1.00 0.81 H new ATOM 0 HB3 PRO A 15 5.489 -7.367 6.130 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.504 -9.062 3.852 1.00 1.15 H new ATOM 0 HG3 PRO A 15 3.675 -8.606 5.327 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.153 -7.362 2.975 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.070 -6.497 4.497 1.00 0.81 H new ATOM 210 N ASP A 16 6.773 -7.542 1.992 1.00 0.61 N ATOM 211 CA ASP A 16 7.683 -8.064 0.977 1.00 0.75 C ATOM 212 C ASP A 16 8.482 -6.936 0.338 1.00 0.71 C ATOM 213 O ASP A 16 9.534 -7.168 -0.255 1.00 0.95 O ATOM 214 CB ASP A 16 6.912 -8.788 -0.129 1.00 0.90 C ATOM 215 CG ASP A 16 6.032 -9.906 0.381 1.00 1.42 C ATOM 216 OD1 ASP A 16 6.581 -10.902 0.901 1.00 1.81 O ATOM 217 OD2 ASP A 16 4.794 -9.791 0.279 1.00 2.10 O ATOM 0 H ASP A 16 5.810 -7.429 1.674 1.00 0.61 H new ATOM 0 HA ASP A 16 8.356 -8.762 1.476 1.00 0.75 H new ATOM 0 HB2 ASP A 16 6.295 -8.066 -0.663 1.00 0.90 H new ATOM 0 HB3 ASP A 16 7.622 -9.195 -0.849 1.00 0.90 H new ATOM 222 N GLY A 17 7.969 -5.714 0.445 1.00 0.52 N ATOM 223 CA GLY A 17 8.600 -4.595 -0.220 1.00 0.62 C ATOM 224 C GLY A 17 7.939 -4.287 -1.542 1.00 0.56 C ATOM 225 O GLY A 17 8.545 -3.692 -2.432 1.00 0.86 O ATOM 0 H GLY A 17 7.131 -5.482 0.979 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.554 -3.716 0.423 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.655 -4.816 -0.383 1.00 0.62 H new ATOM 229 N ARG A 18 6.686 -4.695 -1.669 1.00 0.45 N ATOM 230 CA ARG A 18 5.940 -4.489 -2.896 1.00 0.49 C ATOM 231 C ARG A 18 4.791 -3.521 -2.641 1.00 0.38 C ATOM 232 O ARG A 18 4.519 -3.147 -1.496 1.00 0.50 O ATOM 233 CB ARG A 18 5.405 -5.824 -3.428 1.00 0.72 C ATOM 234 CG ARG A 18 5.363 -5.914 -4.946 1.00 1.54 C ATOM 235 CD ARG A 18 6.765 -5.979 -5.531 1.00 2.10 C ATOM 236 NE ARG A 18 7.502 -7.162 -5.075 1.00 2.61 N ATOM 237 CZ ARG A 18 8.812 -7.332 -5.233 1.00 3.23 C ATOM 238 NH1 ARG A 18 9.538 -6.413 -5.863 1.00 3.54 N ATOM 239 NH2 ARG A 18 9.402 -8.430 -4.777 1.00 3.91 N ATOM 0 H ARG A 18 6.165 -5.172 -0.933 1.00 0.45 H new ATOM 0 HA ARG A 18 6.604 -4.063 -3.648 1.00 0.49 H new ATOM 0 HB2 ARG A 18 6.027 -6.632 -3.044 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.400 -5.982 -3.037 1.00 0.72 H new ATOM 0 HG2 ARG A 18 4.800 -6.798 -5.245 1.00 1.54 H new ATOM 0 HG3 ARG A 18 4.837 -5.049 -5.350 1.00 1.54 H new ATOM 0 HD2 ARG A 18 6.703 -5.989 -6.619 1.00 2.10 H new ATOM 0 HD3 ARG A 18 7.315 -5.080 -5.252 1.00 2.10 H new ATOM 0 HE ARG A 18 6.977 -7.901 -4.607 1.00 2.61 H new ATOM 0 HH11 ARG A 18 9.091 -5.572 -6.228 1.00 3.54 H new ATOM 0 HH12 ARG A 18 10.542 -6.549 -5.981 1.00 3.54 H new ATOM 0 HH21 ARG A 18 8.851 -9.146 -4.304 1.00 3.91 H new ATOM 0 HH22 ARG A 18 10.407 -8.558 -4.900 1.00 3.91 H new ATOM 253 N CYS A 19 4.137 -3.107 -3.708 1.00 0.33 N ATOM 254 CA CYS A 19 3.038 -2.175 -3.615 1.00 0.36 C ATOM 255 C CYS A 19 1.709 -2.900 -3.757 1.00 0.39 C ATOM 256 O CYS A 19 1.596 -3.849 -4.530 1.00 0.56 O ATOM 257 CB CYS A 19 3.168 -1.129 -4.716 1.00 0.51 C ATOM 258 SG CYS A 19 4.881 -0.569 -4.997 1.00 0.57 S ATOM 0 H CYS A 19 4.353 -3.407 -4.659 1.00 0.33 H new ATOM 0 HA CYS A 19 3.069 -1.691 -2.639 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.773 -1.541 -5.645 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.551 -0.268 -4.461 1.00 0.51 H new ATOM 263 N LYS A 20 0.720 -2.456 -3.002 1.00 0.36 N ATOM 264 CA LYS A 20 -0.643 -2.948 -3.135 1.00 0.44 C ATOM 265 C LYS A 20 -1.606 -1.790 -2.971 1.00 0.37 C ATOM 266 O LYS A 20 -1.365 -0.899 -2.175 1.00 0.34 O ATOM 267 CB LYS A 20 -0.949 -4.051 -2.114 1.00 0.58 C ATOM 268 CG LYS A 20 -0.694 -5.451 -2.647 1.00 1.13 C ATOM 269 CD LYS A 20 -1.451 -5.676 -3.948 1.00 1.45 C ATOM 270 CE LYS A 20 -1.389 -7.121 -4.421 1.00 2.03 C ATOM 271 NZ LYS A 20 0.006 -7.583 -4.631 1.00 2.73 N ATOM 0 H LYS A 20 0.837 -1.745 -2.280 1.00 0.36 H new ATOM 0 HA LYS A 20 -0.759 -3.387 -4.126 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.340 -3.892 -1.224 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.991 -3.972 -1.805 1.00 0.58 H new ATOM 0 HG2 LYS A 20 0.374 -5.594 -2.812 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -1.004 -6.189 -1.907 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.493 -5.387 -3.812 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -1.038 -5.027 -4.721 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -1.876 -7.763 -3.687 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -1.947 -7.221 -5.352 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -0.003 -8.535 -5.049 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 0.496 -6.928 -5.273 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 0.504 -7.610 -3.718 1.00 2.73 H new ATOM 285 N PRO A 21 -2.701 -1.765 -3.727 1.00 0.42 N ATOM 286 CA PRO A 21 -3.603 -0.619 -3.743 1.00 0.42 C ATOM 287 C PRO A 21 -4.487 -0.546 -2.502 1.00 0.36 C ATOM 288 O PRO A 21 -5.491 -1.249 -2.381 1.00 0.36 O ATOM 289 CB PRO A 21 -4.417 -0.860 -4.997 1.00 0.53 C ATOM 290 CG PRO A 21 -4.518 -2.339 -5.067 1.00 0.57 C ATOM 291 CD PRO A 21 -3.174 -2.844 -4.619 1.00 0.53 C ATOM 0 HA PRO A 21 -3.073 0.334 -3.739 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.400 -0.393 -4.933 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.926 -0.449 -5.879 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.314 -2.711 -4.422 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.747 -2.671 -6.080 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.254 -3.796 -4.095 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.499 -2.999 -5.461 1.00 0.53 H new ATOM 299 N THR A 22 -4.120 0.341 -1.597 1.00 0.42 N ATOM 300 CA THR A 22 -4.800 0.475 -0.317 1.00 0.47 C ATOM 301 C THR A 22 -6.153 1.176 -0.481 1.00 0.38 C ATOM 302 O THR A 22 -6.817 1.517 0.500 1.00 0.42 O ATOM 303 CB THR A 22 -3.912 1.260 0.679 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.488 1.268 1.994 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.696 2.687 0.199 1.00 1.11 C ATOM 0 H THR A 22 -3.343 0.990 -1.725 1.00 0.42 H new ATOM 0 HA THR A 22 -4.981 -0.525 0.076 1.00 0.47 H new ATOM 0 HB THR A 22 -2.948 0.754 0.729 1.00 0.70 H new ATOM 0 HG1 THR A 22 -3.906 1.769 2.603 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.069 3.220 0.914 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.205 2.673 -0.774 1.00 1.11 H new ATOM 0 HG23 THR A 22 -4.658 3.192 0.113 1.00 1.11 H new ATOM 313 N PHE A 23 -6.588 1.353 -1.726 1.00 0.36 N ATOM 314 CA PHE A 23 -7.823 2.073 -1.970 1.00 0.43 C ATOM 315 C PHE A 23 -9.005 1.240 -1.507 1.00 0.34 C ATOM 316 O PHE A 23 -10.024 1.780 -1.103 1.00 0.43 O ATOM 317 CB PHE A 23 -7.954 2.509 -3.441 1.00 0.58 C ATOM 318 CG PHE A 23 -8.327 1.433 -4.426 1.00 0.59 C ATOM 319 CD1 PHE A 23 -9.660 1.133 -4.671 1.00 0.73 C ATOM 320 CD2 PHE A 23 -7.353 0.750 -5.136 1.00 0.58 C ATOM 321 CE1 PHE A 23 -10.010 0.173 -5.600 1.00 0.83 C ATOM 322 CE2 PHE A 23 -7.700 -0.215 -6.064 1.00 0.70 C ATOM 323 CZ PHE A 23 -9.028 -0.501 -6.296 1.00 0.81 C ATOM 0 H PHE A 23 -6.112 1.014 -2.562 1.00 0.36 H new ATOM 0 HA PHE A 23 -7.809 2.994 -1.387 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -8.703 3.299 -3.498 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.005 2.945 -3.754 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -10.433 1.657 -4.128 1.00 0.73 H new ATOM 0 HD2 PHE A 23 -6.311 0.974 -4.963 1.00 0.58 H new ATOM 0 HE1 PHE A 23 -11.051 -0.050 -5.781 1.00 0.83 H new ATOM 0 HE2 PHE A 23 -6.931 -0.744 -6.607 1.00 0.70 H new ATOM 0 HZ PHE A 23 -9.300 -1.253 -7.022 1.00 0.81 H new ATOM 333 N TYR A 24 -8.845 -0.081 -1.510 1.00 0.32 N ATOM 334 CA TYR A 24 -9.860 -0.971 -0.955 1.00 0.47 C ATOM 335 C TYR A 24 -10.071 -0.653 0.515 1.00 0.45 C ATOM 336 O TYR A 24 -11.185 -0.696 1.026 1.00 0.65 O ATOM 337 CB TYR A 24 -9.439 -2.438 -1.070 1.00 0.90 C ATOM 338 CG TYR A 24 -9.121 -2.887 -2.471 1.00 0.58 C ATOM 339 CD1 TYR A 24 -10.114 -2.987 -3.433 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.825 -3.219 -2.828 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.820 -3.407 -4.715 1.00 2.25 C ATOM 342 CE2 TYR A 24 -7.522 -3.634 -4.104 1.00 1.56 C ATOM 343 CZ TYR A 24 -8.520 -3.728 -5.045 1.00 2.37 C ATOM 344 OH TYR A 24 -8.215 -4.149 -6.316 1.00 3.35 O ATOM 0 H TYR A 24 -8.026 -0.557 -1.889 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.779 -0.817 -1.521 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -8.564 -2.602 -0.442 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -10.238 -3.065 -0.674 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -11.132 -2.733 -3.176 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -7.038 -3.151 -2.092 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -10.603 -3.484 -5.455 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -6.505 -3.885 -4.366 1.00 1.56 H new ATOM 0 HH TYR A 24 -7.254 -4.332 -6.378 1.00 3.35 H new ATOM 354 N GLN A 25 -8.978 -0.296 1.170 1.00 0.43 N ATOM 355 CA GLN A 25 -8.975 -0.070 2.603 1.00 0.67 C ATOM 356 C GLN A 25 -9.548 1.302 2.933 1.00 0.70 C ATOM 357 O GLN A 25 -10.058 1.526 4.031 1.00 0.96 O ATOM 358 CB GLN A 25 -7.547 -0.195 3.141 1.00 0.79 C ATOM 359 CG GLN A 25 -6.878 -1.510 2.767 1.00 0.91 C ATOM 360 CD GLN A 25 -7.655 -2.712 3.266 1.00 1.32 C ATOM 361 OE1 GLN A 25 -8.332 -2.644 4.293 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.564 -3.818 2.544 1.00 2.12 N ATOM 0 H GLN A 25 -8.072 -0.156 0.724 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.604 -0.822 3.079 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -6.948 0.631 2.759 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.565 -0.100 4.227 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.778 -1.569 1.683 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.870 -1.534 3.182 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -6.992 -3.830 1.700 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -8.066 -4.658 2.832 1.00 2.12 H new ATOM 371 N LEU A 26 -9.440 2.231 1.991 1.00 0.59 N ATOM 372 CA LEU A 26 -10.057 3.542 2.152 1.00 0.83 C ATOM 373 C LEU A 26 -11.480 3.552 1.580 1.00 0.81 C ATOM 374 O LEU A 26 -12.203 4.547 1.693 1.00 1.07 O ATOM 375 CB LEU A 26 -9.183 4.639 1.524 1.00 1.04 C ATOM 376 CG LEU A 26 -8.847 4.477 0.040 1.00 0.91 C ATOM 377 CD1 LEU A 26 -9.887 5.162 -0.841 1.00 1.57 C ATOM 378 CD2 LEU A 26 -7.458 5.022 -0.245 1.00 1.17 C ATOM 0 H LEU A 26 -8.935 2.103 1.114 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.134 3.756 3.218 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -9.688 5.596 1.657 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -8.248 4.692 2.082 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.862 3.413 -0.198 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -9.620 5.029 -1.889 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -10.867 4.721 -0.657 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -9.918 6.226 -0.607 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -7.230 4.901 -1.304 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -7.422 6.080 0.016 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -6.724 4.477 0.349 1.00 1.17 H new ATOM 390 N ILE A 27 -11.874 2.445 0.961 1.00 0.57 N ATOM 391 CA ILE A 27 -13.247 2.273 0.492 1.00 0.65 C ATOM 392 C ILE A 27 -14.080 1.522 1.530 1.00 0.74 C ATOM 393 O ILE A 27 -15.045 2.059 2.069 1.00 1.01 O ATOM 394 CB ILE A 27 -13.314 1.518 -0.862 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.705 2.362 -1.988 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.750 1.135 -1.204 1.00 1.53 C ATOM 397 CD1 ILE A 27 -13.432 3.666 -2.241 1.00 1.59 C ATOM 0 H ILE A 27 -11.262 1.651 0.771 1.00 0.57 H new ATOM 0 HA ILE A 27 -13.655 3.273 0.344 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.730 0.603 -0.762 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.665 2.579 -1.744 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.701 1.776 -2.907 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.769 0.607 -2.158 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.150 0.488 -0.423 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.360 2.036 -1.276 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -12.941 4.205 -3.051 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -14.466 3.459 -2.517 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -13.413 4.274 -1.337 1.00 1.59 H new ATOM 409 N THR A 28 -13.693 0.290 1.824 1.00 0.76 N ATOM 410 CA THR A 28 -14.456 -0.547 2.731 1.00 1.06 C ATOM 411 C THR A 28 -13.691 -0.748 4.039 1.00 1.57 C ATOM 412 O THR A 28 -14.254 -0.426 5.108 1.00 2.06 O ATOM 413 CB THR A 28 -14.825 -1.907 2.080 1.00 1.31 C ATOM 414 OG1 THR A 28 -15.662 -2.676 2.957 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.592 -2.719 1.712 1.00 1.54 C ATOM 416 OXT THR A 28 -12.519 -1.181 3.995 1.00 2.21 O ATOM 0 H THR A 28 -12.854 -0.151 1.446 1.00 0.76 H new ATOM 0 HA THR A 28 -15.392 -0.036 2.955 1.00 1.06 H new ATOM 0 HB THR A 28 -15.367 -1.682 1.161 1.00 1.31 H new ATOM 0 HG1 THR A 28 -15.886 -3.529 2.530 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.899 -3.662 1.260 1.00 1.54 H new ATOM 0 HG22 THR A 28 -12.985 -2.157 1.002 1.00 1.54 H new ATOM 0 HG23 THR A 28 -13.008 -2.920 2.610 1.00 1.54 H new TER 424 THR A 28