USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.581 (180deg=-0.581) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -159:sc= 0.888 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.063 0.817 -0.759 1.00 0.00 N HETATM 2 CA PCA A 1 -1.006 0.433 0.304 1.00 0.00 C HETATM 3 CB PCA A 1 -0.161 -0.463 1.227 1.00 0.00 C HETATM 4 CG PCA A 1 1.253 0.081 0.958 1.00 0.00 C HETATM 5 CD PCA A 1 1.165 0.442 -0.522 1.00 0.00 C HETATM 6 OE PCA A 1 2.130 0.787 -1.178 1.00 0.00 O HETATM 7 C PCA A 1 -1.478 1.691 1.001 1.00 0.00 C HETATM 8 O PCA A 1 -0.798 2.700 1.032 1.00 0.00 O HETATM 0 H2 PCA A 1 0.273 -0.036 -1.250 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.900 -0.086 -0.040 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.448 -0.363 2.274 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.251 -1.519 0.971 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.484 0.947 1.578 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.023 -0.665 1.153 1.00 0.00 H new ATOM 15 N CYS A 2 -2.650 1.568 1.523 1.00 0.00 N ATOM 16 CA CYS A 2 -3.261 2.702 2.247 1.00 0.00 C ATOM 17 C CYS A 2 -2.746 2.781 3.694 1.00 0.00 C ATOM 18 O CYS A 2 -2.935 1.887 4.499 1.00 0.00 O ATOM 19 CB CYS A 2 -4.764 2.518 2.204 1.00 0.00 C ATOM 20 SG CYS A 2 -5.652 2.356 0.627 1.00 0.00 S ATOM 0 H CYS A 2 -3.220 0.723 1.481 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.987 3.644 1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.992 1.627 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.203 3.366 2.730 1.00 0.00 H new ATOM 25 N ARG A 3 -2.100 3.891 3.938 1.00 0.00 N ATOM 26 CA ARG A 3 -1.487 4.245 5.253 1.00 0.00 C ATOM 27 C ARG A 3 -1.889 5.707 5.501 1.00 0.00 C ATOM 28 O ARG A 3 -2.311 6.382 4.579 1.00 0.00 O ATOM 29 CB ARG A 3 0.055 4.066 5.126 1.00 0.00 C ATOM 30 CG ARG A 3 0.782 4.319 6.480 1.00 0.00 C ATOM 31 CD ARG A 3 1.278 5.791 6.643 1.00 0.00 C ATOM 32 NE ARG A 3 2.736 5.850 6.293 1.00 0.00 N ATOM 33 CZ ARG A 3 3.607 6.063 7.239 1.00 0.00 C ATOM 34 NH1 ARG A 3 4.070 5.021 7.863 1.00 0.00 N ATOM 35 NH2 ARG A 3 3.960 7.285 7.510 1.00 0.00 N ATOM 0 H ARG A 3 -1.966 4.612 3.229 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.817 3.622 6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.276 3.057 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.440 4.754 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.105 4.077 7.300 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.634 3.644 6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.707 6.456 5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.121 6.131 7.667 1.00 0.00 H new ATOM 0 HE ARG A 3 3.041 5.725 5.328 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.750 4.088 7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.754 5.137 8.611 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.556 8.061 6.985 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.641 7.468 8.248 1.00 0.00 H new ATOM 49 N ARG A 4 -1.745 6.179 6.715 1.00 0.00 N ATOM 50 CA ARG A 4 -2.127 7.595 7.009 1.00 0.00 C ATOM 51 C ARG A 4 -0.924 8.385 7.510 1.00 0.00 C ATOM 52 O ARG A 4 -0.074 7.856 8.196 1.00 0.00 O ATOM 53 CB ARG A 4 -3.253 7.554 8.050 1.00 0.00 C ATOM 54 CG ARG A 4 -3.900 8.952 8.147 1.00 0.00 C ATOM 55 CD ARG A 4 -5.258 8.883 8.826 1.00 0.00 C ATOM 56 NE ARG A 4 -6.065 7.871 8.068 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.614 6.901 8.737 1.00 0.00 C ATOM 58 NH1 ARG A 4 -5.827 6.108 9.397 1.00 0.00 N ATOM 59 NH2 ARG A 4 -7.905 6.787 8.717 1.00 0.00 N ATOM 0 H ARG A 4 -1.383 5.650 7.509 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.473 8.101 6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.000 6.812 7.767 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.858 7.254 9.020 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.245 9.621 8.705 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.011 9.374 7.148 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.154 8.592 9.871 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.747 9.857 8.814 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.180 7.942 7.057 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.818 6.258 9.378 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.217 5.334 9.935 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.467 7.450 8.184 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.359 6.034 9.234 1.00 0.00 H new ATOM 73 N LEU A 5 -0.919 9.634 7.138 1.00 0.00 N ATOM 74 CA LEU A 5 0.152 10.612 7.495 1.00 0.00 C ATOM 75 C LEU A 5 -0.496 11.960 7.745 1.00 0.00 C ATOM 76 O LEU A 5 -1.670 12.101 7.483 1.00 0.00 O ATOM 77 CB LEU A 5 1.152 10.719 6.328 1.00 0.00 C ATOM 78 CG LEU A 5 0.460 10.832 4.935 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.519 12.259 4.442 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.178 9.921 3.967 1.00 0.00 C ATOM 0 H LEU A 5 -1.659 10.040 6.566 1.00 0.00 H new ATOM 0 HA LEU A 5 0.684 10.286 8.389 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.789 11.590 6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.802 9.844 6.334 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.587 10.538 5.016 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.033 12.328 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.007 12.910 5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.560 12.570 4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.706 9.988 2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.222 10.224 3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.124 8.893 4.326 1.00 0.00 H new ATOM 92 N CYS A 6 0.247 12.918 8.233 1.00 0.00 N ATOM 93 CA CYS A 6 -0.356 14.258 8.483 1.00 0.00 C ATOM 94 C CYS A 6 0.474 15.381 7.855 1.00 0.00 C ATOM 95 O CYS A 6 1.689 15.328 7.843 1.00 0.00 O ATOM 96 CB CYS A 6 -0.487 14.392 10.006 1.00 0.00 C ATOM 97 SG CYS A 6 -1.650 13.257 10.828 1.00 0.00 S ATOM 0 H CYS A 6 1.236 12.832 8.467 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.335 14.347 8.012 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.499 14.247 10.447 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.790 15.414 10.233 1.00 0.00 H new ATOM 102 N TYR A 7 -0.195 16.393 7.358 1.00 0.00 N ATOM 103 CA TYR A 7 0.531 17.517 6.724 1.00 0.00 C ATOM 104 C TYR A 7 0.604 18.605 7.788 1.00 0.00 C ATOM 105 O TYR A 7 -0.190 19.522 7.803 1.00 0.00 O ATOM 106 CB TYR A 7 -0.274 17.942 5.464 1.00 0.00 C ATOM 107 CG TYR A 7 0.488 18.921 4.563 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.594 20.258 4.894 1.00 0.00 C ATOM 109 CD2 TYR A 7 1.075 18.474 3.395 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.270 21.130 4.069 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.751 19.349 2.571 1.00 0.00 C ATOM 112 CZ TYR A 7 1.851 20.680 2.906 1.00 0.00 C ATOM 113 OH TYR A 7 2.521 21.557 2.083 1.00 0.00 O ATOM 0 H TYR A 7 -1.211 16.482 7.368 1.00 0.00 H new ATOM 0 HA TYR A 7 1.541 17.277 6.392 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.531 17.053 4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.212 18.401 5.777 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.144 20.622 5.806 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.004 17.431 3.125 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.344 22.174 4.337 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.204 18.988 1.659 1.00 0.00 H new ATOM 0 HH TYR A 7 2.871 21.074 1.306 1.00 0.00 H new ATOM 123 N LYS A 8 1.573 18.403 8.648 1.00 0.00 N ATOM 124 CA LYS A 8 1.911 19.296 9.813 1.00 0.00 C ATOM 125 C LYS A 8 0.812 20.287 10.239 1.00 0.00 C ATOM 126 O LYS A 8 1.056 21.448 10.505 1.00 0.00 O ATOM 127 CB LYS A 8 3.152 20.059 9.423 1.00 0.00 C ATOM 128 CG LYS A 8 4.321 19.096 9.039 1.00 0.00 C ATOM 129 CD LYS A 8 5.548 19.355 9.940 1.00 0.00 C ATOM 130 CE LYS A 8 5.201 18.985 11.398 1.00 0.00 C ATOM 131 NZ LYS A 8 6.350 19.330 12.291 1.00 0.00 N ATOM 0 H LYS A 8 2.190 17.593 8.584 1.00 0.00 H new ATOM 0 HA LYS A 8 2.044 18.654 10.684 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.928 20.714 8.581 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.462 20.698 10.250 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.997 18.060 9.143 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.592 19.241 7.993 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.397 18.764 9.596 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.843 20.403 9.879 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.307 19.520 11.716 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.978 17.920 11.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.114 19.080 13.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.193 18.800 11.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.543 20.350 12.230 1.00 0.00 H new ATOM 145 N GLN A 9 -0.358 19.736 10.290 1.00 0.00 N ATOM 146 CA GLN A 9 -1.606 20.464 10.668 1.00 0.00 C ATOM 147 C GLN A 9 -2.759 19.507 10.365 1.00 0.00 C ATOM 148 O GLN A 9 -3.589 19.228 11.204 1.00 0.00 O ATOM 149 CB GLN A 9 -1.786 21.735 9.801 1.00 0.00 C ATOM 150 CG GLN A 9 -2.996 22.567 10.271 1.00 0.00 C ATOM 151 CD GLN A 9 -3.292 23.585 9.172 1.00 0.00 C ATOM 152 OE1 GLN A 9 -3.845 23.252 8.147 1.00 0.00 O ATOM 153 NE2 GLN A 9 -2.946 24.826 9.315 1.00 0.00 N ATOM 0 H GLN A 9 -0.515 18.752 10.073 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.570 20.767 11.714 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.883 22.343 9.851 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.921 21.450 8.758 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.860 21.926 10.446 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.776 23.069 11.213 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.479 25.130 10.169 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.141 25.498 8.573 1.00 0.00 H new ATOM 162 N ARG A 10 -2.765 19.029 9.152 1.00 0.00 N ATOM 163 CA ARG A 10 -3.812 18.098 8.696 1.00 0.00 C ATOM 164 C ARG A 10 -3.331 16.663 8.721 1.00 0.00 C ATOM 165 O ARG A 10 -2.164 16.412 8.898 1.00 0.00 O ATOM 166 CB ARG A 10 -4.163 18.549 7.285 1.00 0.00 C ATOM 167 CG ARG A 10 -3.662 17.616 6.147 1.00 0.00 C ATOM 168 CD ARG A 10 -3.795 18.359 4.805 1.00 0.00 C ATOM 169 NE ARG A 10 -3.360 17.438 3.703 1.00 0.00 N ATOM 170 CZ ARG A 10 -2.566 17.828 2.741 1.00 0.00 C ATOM 171 NH1 ARG A 10 -2.642 19.067 2.356 1.00 0.00 N ATOM 172 NH2 ARG A 10 -1.741 16.974 2.205 1.00 0.00 N ATOM 0 H ARG A 10 -2.065 19.256 8.446 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.683 18.120 9.352 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.247 18.639 7.209 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.749 19.545 7.126 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.624 17.332 6.321 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.245 16.695 6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.826 18.676 4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.182 19.260 4.809 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.695 16.475 3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.306 19.700 2.802 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.038 19.407 1.608 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.718 16.010 2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.118 17.270 1.454 1.00 0.00 H new ATOM 186 N CYS A 11 -4.258 15.779 8.525 1.00 0.00 N ATOM 187 CA CYS A 11 -4.018 14.328 8.491 1.00 0.00 C ATOM 188 C CYS A 11 -4.754 13.832 7.267 1.00 0.00 C ATOM 189 O CYS A 11 -5.907 14.152 7.044 1.00 0.00 O ATOM 190 CB CYS A 11 -4.507 13.735 9.764 1.00 0.00 C ATOM 191 SG CYS A 11 -3.432 14.167 11.159 1.00 0.00 S ATOM 0 H CYS A 11 -5.236 16.029 8.378 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.967 14.049 8.416 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.520 14.084 9.963 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.557 12.651 9.665 1.00 0.00 H new ATOM 196 N VAL A 12 -4.030 13.069 6.505 1.00 0.00 N ATOM 197 CA VAL A 12 -4.514 12.478 5.256 1.00 0.00 C ATOM 198 C VAL A 12 -4.078 11.052 5.114 1.00 0.00 C ATOM 199 O VAL A 12 -3.131 10.590 5.718 1.00 0.00 O ATOM 200 CB VAL A 12 -3.953 13.223 4.062 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.798 14.444 3.795 1.00 0.00 C ATOM 202 CG2 VAL A 12 -2.500 13.550 4.334 1.00 0.00 C ATOM 0 H VAL A 12 -3.064 12.824 6.723 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.602 12.540 5.289 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.987 12.614 3.159 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.398 14.983 2.936 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.823 14.138 3.586 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.785 15.094 4.670 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.082 14.087 3.482 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.428 14.172 5.226 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.942 12.627 4.490 1.00 0.00 H new ATOM 212 N THR A 13 -4.793 10.423 4.247 1.00 0.00 N ATOM 213 CA THR A 13 -4.527 9.007 3.956 1.00 0.00 C ATOM 214 C THR A 13 -3.879 9.018 2.574 1.00 0.00 C ATOM 215 O THR A 13 -4.191 9.841 1.731 1.00 0.00 O ATOM 216 CB THR A 13 -5.857 8.278 3.956 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.368 8.373 5.289 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.668 6.804 3.702 1.00 0.00 C ATOM 0 H THR A 13 -5.562 10.836 3.719 1.00 0.00 H new ATOM 0 HA THR A 13 -3.881 8.507 4.678 1.00 0.00 H new ATOM 0 HB THR A 13 -6.503 8.709 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.029 7.665 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.638 6.307 3.708 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.192 6.660 2.732 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.037 6.378 4.483 1.00 0.00 H new ATOM 226 N TYR A 14 -2.982 8.093 2.409 1.00 0.00 N ATOM 227 CA TYR A 14 -2.238 7.921 1.153 1.00 0.00 C ATOM 228 C TYR A 14 -2.322 6.445 0.848 1.00 0.00 C ATOM 229 O TYR A 14 -2.134 5.659 1.755 1.00 0.00 O ATOM 230 CB TYR A 14 -0.807 8.328 1.392 1.00 0.00 C ATOM 231 CG TYR A 14 -0.501 9.715 0.824 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.143 10.843 1.295 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.440 9.853 -0.173 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.846 12.081 0.774 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.734 11.093 -0.689 1.00 0.00 C ATOM 236 CZ TYR A 14 0.093 12.219 -0.222 1.00 0.00 C ATOM 237 OH TYR A 14 0.378 13.467 -0.734 1.00 0.00 O ATOM 0 H TYR A 14 -2.729 7.422 3.134 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.631 8.520 0.331 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.603 8.322 2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.141 7.595 0.936 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.883 10.753 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.951 8.980 -0.552 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.356 12.955 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.475 11.185 -1.469 1.00 0.00 H new ATOM 0 HH TYR A 14 1.064 13.387 -1.429 1.00 0.00 H new ATOM 247 N CYS A 15 -2.598 6.097 -0.373 1.00 0.00 N ATOM 248 CA CYS A 15 -2.669 4.656 -0.706 1.00 0.00 C ATOM 249 C CYS A 15 -1.683 4.553 -1.853 1.00 0.00 C ATOM 250 O CYS A 15 -1.928 5.091 -2.912 1.00 0.00 O ATOM 251 CB CYS A 15 -4.079 4.238 -1.164 1.00 0.00 C ATOM 252 SG CYS A 15 -4.362 2.465 -0.928 1.00 0.00 S ATOM 0 H CYS A 15 -2.775 6.740 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.447 4.008 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.825 4.803 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.210 4.490 -2.216 1.00 0.00 H new ATOM 257 N ARG A 16 -0.589 3.877 -1.633 1.00 0.00 N ATOM 258 CA ARG A 16 0.436 3.738 -2.732 1.00 0.00 C ATOM 259 C ARG A 16 0.278 2.379 -3.415 1.00 0.00 C ATOM 260 O ARG A 16 1.186 1.797 -3.978 1.00 0.00 O ATOM 261 CB ARG A 16 1.821 3.855 -2.113 1.00 0.00 C ATOM 262 CG ARG A 16 2.826 4.438 -3.147 1.00 0.00 C ATOM 263 CD ARG A 16 4.276 4.080 -2.752 1.00 0.00 C ATOM 264 NE ARG A 16 4.479 2.618 -3.043 1.00 0.00 N ATOM 265 CZ ARG A 16 5.413 2.253 -3.873 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.615 2.137 -3.401 1.00 0.00 N ATOM 267 NH2 ARG A 16 5.087 2.033 -5.113 1.00 0.00 N ATOM 0 H ARG A 16 -0.353 3.416 -0.754 1.00 0.00 H new ATOM 0 HA ARG A 16 0.297 4.519 -3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.781 4.497 -1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.161 2.875 -1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.605 4.045 -4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.714 5.521 -3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.987 4.685 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.448 4.288 -1.696 1.00 0.00 H new ATOM 0 HE ARG A 16 3.889 1.918 -2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.797 2.329 -2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.379 1.853 -4.015 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.119 2.148 -5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.799 1.746 -5.784 1.00 0.00 H new ATOM 281 N GLY A 17 -0.940 1.948 -3.305 1.00 0.00 N ATOM 282 CA GLY A 17 -1.421 0.650 -3.876 1.00 0.00 C ATOM 283 C GLY A 17 -2.756 0.917 -4.570 1.00 0.00 C ATOM 284 O GLY A 17 -3.716 0.208 -4.347 1.00 0.00 O ATOM 0 H GLY A 17 -1.668 2.468 -2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.695 0.250 -4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.541 -0.094 -3.088 1.00 0.00 H new ATOM 288 N ARG A 18 -2.759 1.936 -5.390 1.00 0.00 N ATOM 289 CA ARG A 18 -4.008 2.312 -6.133 1.00 0.00 C ATOM 290 C ARG A 18 -3.731 2.074 -7.621 1.00 0.00 C ATOM 291 O ARG A 18 -3.674 2.980 -8.428 1.00 0.00 O ATOM 292 CB ARG A 18 -4.331 3.817 -5.853 1.00 0.00 C ATOM 293 CG ARG A 18 -5.863 4.138 -5.983 1.00 0.00 C ATOM 294 CD ARG A 18 -6.470 3.888 -7.400 1.00 0.00 C ATOM 295 NE ARG A 18 -5.697 4.664 -8.420 1.00 0.00 N ATOM 296 CZ ARG A 18 -6.242 5.660 -9.054 1.00 0.00 C ATOM 297 NH1 ARG A 18 -6.255 6.813 -8.454 1.00 0.00 N ATOM 298 NH2 ARG A 18 -6.737 5.440 -10.234 1.00 0.00 N ATOM 0 H ARG A 18 -1.950 2.528 -5.580 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.867 1.720 -5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.992 4.077 -4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.772 4.441 -6.550 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.409 3.534 -5.258 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.025 5.182 -5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.440 2.825 -7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.518 4.189 -7.416 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.730 4.408 -8.620 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.848 6.908 -7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.672 7.622 -8.914 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.692 4.505 -10.640 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.171 6.202 -10.755 1.00 0.00 H new HETATM 312 N NH2 A 19 -3.546 0.859 -8.034 1.00 0.00 N TER 315 NH2 A 19