USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 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= -0.653 K(o=-0.65,f=-4.9!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0341 USER MOD Single : A 12 LYS NZ :NH3+ -162:sc=-0.00459 (180deg=-0.113) USER MOD Single : A 14 THR OG1 : rot -69:sc= 0.113 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 20:sc= 0.802 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.438 0.255 11.387 1.00 0.00 N ATOM 2 CA GLU A 1 -4.788 -0.727 12.447 1.00 0.00 C ATOM 3 C GLU A 1 -3.857 -0.597 13.648 1.00 0.00 C ATOM 4 O GLU A 1 -4.267 -0.150 14.720 1.00 0.00 O ATOM 5 CB GLU A 1 -4.696 -2.134 11.857 1.00 0.00 C ATOM 6 CG GLU A 1 -6.050 -2.762 11.564 1.00 0.00 C ATOM 7 CD GLU A 1 -6.211 -4.126 12.204 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.167 -4.207 13.448 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.383 -5.114 11.458 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.088 0.144 10.582 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.520 1.220 11.767 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.462 0.089 11.069 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.802 -0.531 12.796 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.116 -2.095 10.935 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.150 -2.774 12.550 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.838 -2.101 11.924 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.178 -2.854 10.485 1.00 0.00 H new ATOM 18 N ASN A 2 -2.600 -0.993 13.462 1.00 0.00 N ATOM 19 CA ASN A 2 -1.608 -0.923 14.531 1.00 0.00 C ATOM 20 C ASN A 2 -0.656 0.248 14.312 1.00 0.00 C ATOM 21 O ASN A 2 0.078 0.642 15.218 1.00 0.00 O ATOM 22 CB ASN A 2 -0.818 -2.231 14.608 1.00 0.00 C ATOM 23 CG ASN A 2 -1.706 -3.430 14.876 1.00 0.00 C ATOM 24 OD1 ASN A 2 -2.675 -3.672 14.157 1.00 0.00 O ATOM 25 ND2 ASN A 2 -1.377 -4.189 15.915 1.00 0.00 N ATOM 0 H ASN A 2 -2.245 -1.365 12.581 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.134 -0.769 15.473 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.281 -2.383 13.672 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.069 -2.154 15.396 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.937 -5.010 16.144 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.565 -3.950 16.484 1.00 0.00 H new ATOM 32 N PHE A 3 -0.675 0.800 13.102 1.00 0.00 N ATOM 33 CA PHE A 3 0.184 1.926 12.760 1.00 0.00 C ATOM 34 C PHE A 3 -0.356 2.664 11.540 1.00 0.00 C ATOM 35 O PHE A 3 -0.778 2.046 10.563 1.00 0.00 O ATOM 36 CB PHE A 3 1.615 1.447 12.492 1.00 0.00 C ATOM 37 CG PHE A 3 1.693 0.051 11.939 1.00 0.00 C ATOM 38 CD1 PHE A 3 1.375 -0.201 10.615 1.00 0.00 C ATOM 39 CD2 PHE A 3 2.084 -1.006 12.745 1.00 0.00 C ATOM 40 CE1 PHE A 3 1.446 -1.483 10.103 1.00 0.00 C ATOM 41 CE2 PHE A 3 2.156 -2.291 12.238 1.00 0.00 C ATOM 42 CZ PHE A 3 1.837 -2.530 10.916 1.00 0.00 C ATOM 0 H PHE A 3 -1.277 0.484 12.342 1.00 0.00 H new ATOM 0 HA PHE A 3 0.196 2.613 13.606 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.093 2.132 11.792 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.184 1.492 13.421 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.068 0.613 9.975 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.335 -0.825 13.780 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.196 -1.666 9.068 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.462 -3.107 12.876 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.893 -3.533 10.518 1.00 0.00 H new ATOM 52 N VAL A 4 -0.337 3.990 11.605 1.00 0.00 N ATOM 53 CA VAL A 4 -0.825 4.818 10.507 1.00 0.00 C ATOM 54 C VAL A 4 0.298 5.120 9.517 1.00 0.00 C ATOM 55 O VAL A 4 0.381 6.218 8.968 1.00 0.00 O ATOM 56 CB VAL A 4 -1.424 6.146 11.019 1.00 0.00 C ATOM 57 CG1 VAL A 4 -2.349 6.754 9.975 1.00 0.00 C ATOM 58 CG2 VAL A 4 -2.166 5.933 12.331 1.00 0.00 C ATOM 0 H VAL A 4 0.011 4.516 12.407 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.610 4.253 10.005 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.604 6.842 11.200 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.761 7.689 10.354 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.788 6.949 9.061 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.162 6.060 9.760 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.580 6.882 12.673 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.975 5.218 12.180 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.476 5.547 13.081 1.00 0.00 H new ATOM 68 N GLY A 5 1.160 4.132 9.295 1.00 0.00 N ATOM 69 CA GLY A 5 2.267 4.306 8.372 1.00 0.00 C ATOM 70 C GLY A 5 1.946 3.801 6.980 1.00 0.00 C ATOM 71 O GLY A 5 0.963 4.224 6.371 1.00 0.00 O ATOM 0 H GLY A 5 1.112 3.214 9.738 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.530 5.363 8.320 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.141 3.778 8.754 1.00 0.00 H new ATOM 75 N GLY A 6 2.777 2.894 6.477 1.00 0.00 N ATOM 76 CA GLY A 6 2.562 2.343 5.151 1.00 0.00 C ATOM 77 C GLY A 6 1.726 1.079 5.175 1.00 0.00 C ATOM 78 O GLY A 6 1.270 0.648 6.236 1.00 0.00 O ATOM 0 H GLY A 6 3.596 2.530 6.964 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.069 3.089 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.526 2.128 4.690 1.00 0.00 H new ATOM 82 N CYS A 7 1.524 0.484 4.004 1.00 0.00 N ATOM 83 CA CYS A 7 0.739 -0.738 3.890 1.00 0.00 C ATOM 84 C CYS A 7 1.627 -1.970 4.022 1.00 0.00 C ATOM 85 O CYS A 7 2.849 -1.883 3.899 1.00 0.00 O ATOM 86 CB CYS A 7 0.002 -0.765 2.551 1.00 0.00 C ATOM 87 SG CYS A 7 -0.410 0.886 1.897 1.00 0.00 S ATOM 0 H CYS A 7 1.894 0.830 3.119 1.00 0.00 H new ATOM 0 HA CYS A 7 0.010 -0.753 4.701 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.617 -1.291 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.918 -1.339 2.666 1.00 0.00 H new ATOM 92 N ALA A 8 1.003 -3.115 4.274 1.00 0.00 N ATOM 93 CA ALA A 8 1.732 -4.370 4.426 1.00 0.00 C ATOM 94 C ALA A 8 1.967 -5.036 3.077 1.00 0.00 C ATOM 95 O ALA A 8 1.561 -4.520 2.037 1.00 0.00 O ATOM 96 CB ALA A 8 0.976 -5.308 5.355 1.00 0.00 C ATOM 0 H ALA A 8 -0.008 -3.201 4.378 1.00 0.00 H new ATOM 0 HA ALA A 8 2.705 -4.146 4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.530 -6.241 5.460 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.865 -4.840 6.333 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.009 -5.517 4.938 1.00 0.00 H new ATOM 102 N THR A 9 2.629 -6.187 3.109 1.00 0.00 N ATOM 103 CA THR A 9 2.929 -6.938 1.894 1.00 0.00 C ATOM 104 C THR A 9 1.667 -7.193 1.075 1.00 0.00 C ATOM 105 O THR A 9 1.612 -6.874 -0.113 1.00 0.00 O ATOM 106 CB THR A 9 3.594 -8.288 2.219 1.00 0.00 C ATOM 107 OG1 THR A 9 4.374 -8.175 3.415 1.00 0.00 O ATOM 108 CG2 THR A 9 4.480 -8.746 1.071 1.00 0.00 C ATOM 0 H THR A 9 2.970 -6.622 3.966 1.00 0.00 H new ATOM 0 HA THR A 9 3.620 -6.329 1.311 1.00 0.00 H new ATOM 0 HB THR A 9 2.808 -9.028 2.367 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.792 -9.038 3.616 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.939 -9.702 1.324 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.878 -8.860 0.170 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.260 -8.005 0.895 1.00 0.00 H new ATOM 116 N GLY A 10 0.655 -7.767 1.720 1.00 0.00 N ATOM 117 CA GLY A 10 -0.594 -8.053 1.037 1.00 0.00 C ATOM 118 C GLY A 10 -1.506 -6.845 0.972 1.00 0.00 C ATOM 119 O GLY A 10 -2.650 -6.947 0.527 1.00 0.00 O ATOM 0 H GLY A 10 0.678 -8.039 2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.381 -8.399 0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.108 -8.866 1.550 1.00 0.00 H new ATOM 123 N PHE A 11 -1.000 -5.699 1.418 1.00 0.00 N ATOM 124 CA PHE A 11 -1.777 -4.465 1.411 1.00 0.00 C ATOM 125 C PHE A 11 -1.197 -3.457 0.422 1.00 0.00 C ATOM 126 O PHE A 11 -0.050 -3.033 0.554 1.00 0.00 O ATOM 127 CB PHE A 11 -1.812 -3.855 2.812 1.00 0.00 C ATOM 128 CG PHE A 11 -2.736 -4.571 3.756 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.338 -5.744 4.378 1.00 0.00 C ATOM 130 CD2 PHE A 11 -4.001 -4.072 4.020 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.185 -6.405 5.246 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.853 -4.730 4.887 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.444 -5.897 5.501 1.00 0.00 C ATOM 0 H PHE A 11 -0.055 -5.600 1.789 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.793 -4.708 1.099 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.804 -3.862 3.228 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.119 -2.812 2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.355 -6.146 4.182 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.325 -3.159 3.543 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.863 -7.318 5.725 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.837 -4.332 5.084 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.108 -6.412 6.180 1.00 0.00 H new ATOM 143 N LYS A 12 -2.001 -3.076 -0.565 1.00 0.00 N ATOM 144 CA LYS A 12 -1.570 -2.112 -1.571 1.00 0.00 C ATOM 145 C LYS A 12 -2.243 -0.763 -1.340 1.00 0.00 C ATOM 146 O LYS A 12 -3.409 -0.698 -0.947 1.00 0.00 O ATOM 147 CB LYS A 12 -1.890 -2.629 -2.976 1.00 0.00 C ATOM 148 CG LYS A 12 -1.483 -1.675 -4.086 1.00 0.00 C ATOM 149 CD LYS A 12 -1.080 -2.426 -5.345 1.00 0.00 C ATOM 150 CE LYS A 12 0.423 -2.640 -5.410 1.00 0.00 C ATOM 151 NZ LYS A 12 1.154 -1.377 -5.706 1.00 0.00 N ATOM 0 H LYS A 12 -2.953 -3.419 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.491 -1.982 -1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.385 -3.583 -3.126 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.961 -2.820 -3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.311 -1.003 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.652 -1.056 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.587 -3.390 -5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.407 -1.869 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.773 -3.047 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.651 -3.379 -6.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.113 -1.601 -6.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.646 -0.846 -6.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.214 -0.800 -4.843 1.00 0.00 H new ATOM 165 N ARG A 13 -1.500 0.313 -1.578 1.00 0.00 N ATOM 166 CA ARG A 13 -2.023 1.660 -1.388 1.00 0.00 C ATOM 167 C ARG A 13 -2.929 2.069 -2.545 1.00 0.00 C ATOM 168 O ARG A 13 -2.490 2.149 -3.692 1.00 0.00 O ATOM 169 CB ARG A 13 -0.873 2.660 -1.248 1.00 0.00 C ATOM 170 CG ARG A 13 -1.142 3.755 -0.230 1.00 0.00 C ATOM 171 CD ARG A 13 -1.076 5.134 -0.866 1.00 0.00 C ATOM 172 NE ARG A 13 -0.846 6.182 0.124 1.00 0.00 N ATOM 173 CZ ARG A 13 -0.920 7.482 -0.146 1.00 0.00 C ATOM 174 NH1 ARG A 13 -1.208 7.893 -1.374 1.00 0.00 N ATOM 175 NH2 ARG A 13 -0.706 8.372 0.813 1.00 0.00 N ATOM 0 H ARG A 13 -0.534 0.278 -1.903 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.615 1.663 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.032 2.123 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.679 3.117 -2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.125 3.605 0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.413 3.690 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.277 5.154 -1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.007 5.334 -1.396 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.615 5.901 1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.373 7.211 -2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.264 8.891 -1.578 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.484 8.060 1.758 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.763 9.369 0.605 1.00 0.00 H new ATOM 189 N THR A 14 -4.195 2.329 -2.233 1.00 0.00 N ATOM 190 CA THR A 14 -5.167 2.733 -3.241 1.00 0.00 C ATOM 191 C THR A 14 -5.016 4.212 -3.576 1.00 0.00 C ATOM 192 O THR A 14 -4.943 5.057 -2.683 1.00 0.00 O ATOM 193 CB THR A 14 -6.610 2.472 -2.771 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.835 3.096 -1.502 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.883 0.980 -2.660 1.00 0.00 C ATOM 0 H THR A 14 -4.572 2.267 -1.287 1.00 0.00 H new ATOM 0 HA THR A 14 -4.971 2.134 -4.130 1.00 0.00 H new ATOM 0 HB THR A 14 -7.289 2.897 -3.510 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.319 2.629 -0.812 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.909 0.822 -2.326 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.742 0.511 -3.634 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.195 0.537 -1.940 1.00 0.00 H new ATOM 203 N ALA A 15 -4.969 4.518 -4.869 1.00 0.00 N ATOM 204 CA ALA A 15 -4.822 5.895 -5.326 1.00 0.00 C ATOM 205 C ALA A 15 -6.112 6.689 -5.139 1.00 0.00 C ATOM 206 O ALA A 15 -6.263 7.779 -5.694 1.00 0.00 O ATOM 207 CB ALA A 15 -4.394 5.921 -6.784 1.00 0.00 C ATOM 0 H ALA A 15 -5.031 3.830 -5.619 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.050 6.368 -4.718 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.288 6.955 -7.114 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.440 5.406 -6.892 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.147 5.422 -7.393 1.00 0.00 H new ATOM 213 N ASP A 16 -7.039 6.143 -4.359 1.00 0.00 N ATOM 214 CA ASP A 16 -8.311 6.813 -4.111 1.00 0.00 C ATOM 215 C ASP A 16 -8.792 6.578 -2.682 1.00 0.00 C ATOM 216 O ASP A 16 -9.843 7.080 -2.284 1.00 0.00 O ATOM 217 CB ASP A 16 -9.368 6.327 -5.102 1.00 0.00 C ATOM 218 CG ASP A 16 -10.482 7.337 -5.300 1.00 0.00 C ATOM 219 OD1 ASP A 16 -10.186 8.470 -5.734 1.00 0.00 O ATOM 220 OD2 ASP A 16 -11.650 6.996 -5.020 1.00 0.00 O ATOM 0 H ASP A 16 -6.935 5.243 -3.890 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.156 7.883 -4.247 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.894 6.120 -6.062 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.792 5.388 -4.746 1.00 0.00 H new ATOM 225 N GLY A 17 -8.023 5.811 -1.913 1.00 0.00 N ATOM 226 CA GLY A 17 -8.403 5.529 -0.540 1.00 0.00 C ATOM 227 C GLY A 17 -7.220 5.512 0.408 1.00 0.00 C ATOM 228 O GLY A 17 -6.638 6.555 0.707 1.00 0.00 O ATOM 0 H GLY A 17 -7.148 5.382 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.120 6.279 -0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.909 4.564 -0.499 1.00 0.00 H new ATOM 232 N ARG A 18 -6.870 4.322 0.885 1.00 0.00 N ATOM 233 CA ARG A 18 -5.754 4.162 1.810 1.00 0.00 C ATOM 234 C ARG A 18 -5.108 2.789 1.640 1.00 0.00 C ATOM 235 O ARG A 18 -5.167 2.197 0.563 1.00 0.00 O ATOM 236 CB ARG A 18 -6.235 4.351 3.251 1.00 0.00 C ATOM 237 CG ARG A 18 -5.879 5.707 3.837 1.00 0.00 C ATOM 238 CD ARG A 18 -5.435 5.591 5.286 1.00 0.00 C ATOM 239 NE ARG A 18 -4.136 4.936 5.407 1.00 0.00 N ATOM 240 CZ ARG A 18 -2.977 5.551 5.193 1.00 0.00 C ATOM 241 NH1 ARG A 18 -2.954 6.832 4.851 1.00 0.00 N ATOM 242 NH2 ARG A 18 -1.838 4.883 5.323 1.00 0.00 N ATOM 0 H ARG A 18 -7.345 3.452 0.645 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.005 4.922 1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.317 4.223 3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.802 3.569 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.083 6.161 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.742 6.370 3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.383 6.585 5.730 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.179 5.028 5.850 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.117 3.951 5.671 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.828 7.349 4.751 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.063 7.300 4.688 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.852 3.898 5.587 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.949 5.355 5.159 1.00 0.00 H new ATOM 256 N CYS A 19 -4.490 2.284 2.706 1.00 0.00 N ATOM 257 CA CYS A 19 -3.835 0.981 2.659 1.00 0.00 C ATOM 258 C CYS A 19 -4.857 -0.146 2.787 1.00 0.00 C ATOM 259 O CYS A 19 -5.273 -0.500 3.890 1.00 0.00 O ATOM 260 CB CYS A 19 -2.794 0.871 3.775 1.00 0.00 C ATOM 261 SG CYS A 19 -1.276 1.832 3.472 1.00 0.00 S ATOM 0 H CYS A 19 -4.430 2.756 3.608 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.336 0.886 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.243 1.206 4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.527 -0.178 3.907 1.00 0.00 H new ATOM 266 N LYS A 20 -5.253 -0.705 1.648 1.00 0.00 N ATOM 267 CA LYS A 20 -6.224 -1.793 1.623 1.00 0.00 C ATOM 268 C LYS A 20 -5.606 -3.056 1.024 1.00 0.00 C ATOM 269 O LYS A 20 -4.661 -2.975 0.239 1.00 0.00 O ATOM 270 CB LYS A 20 -7.457 -1.384 0.812 1.00 0.00 C ATOM 271 CG LYS A 20 -8.399 -0.454 1.560 1.00 0.00 C ATOM 272 CD LYS A 20 -9.699 -0.250 0.799 1.00 0.00 C ATOM 273 CE LYS A 20 -10.287 1.127 1.061 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.729 1.055 1.427 1.00 0.00 N ATOM 0 H LYS A 20 -4.915 -0.422 0.728 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.525 -2.005 2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.131 -0.895 -0.106 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.003 -2.281 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.614 -0.867 2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.913 0.509 1.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.520 -0.373 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.417 -1.015 1.092 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.732 1.612 1.864 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.169 1.747 0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.092 2.014 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.263 0.616 0.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.840 0.484 2.289 1.00 0.00 H new ATOM 288 N PRO A 21 -6.130 -4.243 1.384 1.00 0.00 N ATOM 289 CA PRO A 21 -5.618 -5.520 0.871 1.00 0.00 C ATOM 290 C PRO A 21 -5.570 -5.549 -0.654 1.00 0.00 C ATOM 291 O PRO A 21 -6.595 -5.730 -1.311 1.00 0.00 O ATOM 292 CB PRO A 21 -6.625 -6.548 1.394 1.00 0.00 C ATOM 293 CG PRO A 21 -7.226 -5.912 2.598 1.00 0.00 C ATOM 294 CD PRO A 21 -7.261 -4.437 2.313 1.00 0.00 C ATOM 0 HA PRO A 21 -4.594 -5.708 1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.384 -6.774 0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.135 -7.489 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.229 -6.297 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.633 -6.124 3.488 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.207 -4.137 1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.140 -3.849 3.223 1.00 0.00 H new ATOM 302 N THR A 22 -4.371 -5.369 -1.203 1.00 0.00 N ATOM 303 CA THR A 22 -4.171 -5.368 -2.651 1.00 0.00 C ATOM 304 C THR A 22 -5.208 -4.500 -3.359 1.00 0.00 C ATOM 305 O THR A 22 -6.110 -5.009 -4.025 1.00 0.00 O ATOM 306 CB THR A 22 -4.220 -6.796 -3.230 1.00 0.00 C ATOM 307 OG1 THR A 22 -5.453 -7.434 -2.877 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.050 -7.625 -2.723 1.00 0.00 C ATOM 0 H THR A 22 -3.518 -5.221 -0.663 1.00 0.00 H new ATOM 0 HA THR A 22 -3.180 -4.949 -2.828 1.00 0.00 H new ATOM 0 HB THR A 22 -4.152 -6.723 -4.315 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.114 -6.754 -2.630 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.105 -8.629 -3.145 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.114 -7.156 -3.025 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.091 -7.686 -1.635 1.00 0.00 H new ATOM 316 N PHE A 23 -5.068 -3.185 -3.206 1.00 0.00 N ATOM 317 CA PHE A 23 -5.985 -2.235 -3.827 1.00 0.00 C ATOM 318 C PHE A 23 -7.425 -2.502 -3.397 1.00 0.00 C ATOM 319 O PHE A 23 -7.621 -3.008 -2.273 1.00 0.00 O ATOM 320 CB PHE A 23 -5.871 -2.304 -5.351 1.00 0.00 C ATOM 321 CG PHE A 23 -5.749 -0.958 -6.007 1.00 0.00 C ATOM 322 CD1 PHE A 23 -4.518 -0.332 -6.112 1.00 0.00 C ATOM 323 CD2 PHE A 23 -6.868 -0.320 -6.520 1.00 0.00 C ATOM 324 CE1 PHE A 23 -4.403 0.907 -6.716 1.00 0.00 C ATOM 325 CE2 PHE A 23 -6.759 0.919 -7.125 1.00 0.00 C ATOM 326 CZ PHE A 23 -5.526 1.533 -7.222 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.344 -2.201 -4.188 1.00 0.00 O ATOM 0 H PHE A 23 -4.326 -2.753 -2.655 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.709 -1.234 -3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.003 -2.907 -5.615 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.747 -2.815 -5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.637 -0.817 -5.718 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.835 -0.795 -6.446 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.437 1.384 -6.792 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.638 1.406 -7.521 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.440 2.501 -7.693 1.00 0.00 H new TER 337 PHE A 23