USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 198 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc=-0.000148 X(o=-0.00015,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0.138 USER MOD Single : A 13 HIS : no HD1:sc= -1.63 X(o=-1.6,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ -126:sc= 0.441 (180deg=-2.6!) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.144 (180deg=-0.678) USER MOD Single : A 20 GLN : amide:sc= -0.0118 X(o=-0.012,f=-0.012) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 0.484 -6.040 -8.879 1.00 0.00 N ATOM 60 CA CYS A 5 -0.404 -7.195 -8.827 1.00 0.00 C ATOM 61 C CYS A 5 -1.859 -6.770 -9.009 1.00 0.00 C ATOM 62 O CYS A 5 -2.578 -7.327 -9.838 1.00 0.00 O ATOM 63 CB CYS A 5 -0.239 -7.932 -7.497 1.00 0.00 C ATOM 64 SG CYS A 5 1.030 -9.239 -7.524 1.00 0.00 S ATOM 0 HA CYS A 5 -0.135 -7.867 -9.642 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.016 -7.209 -6.722 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.195 -8.374 -7.218 1.00 0.00 H new ATOM 69 N GLU A 6 -2.283 -5.781 -8.229 1.00 0.00 N ATOM 70 CA GLU A 6 -3.652 -5.283 -8.304 1.00 0.00 C ATOM 71 C GLU A 6 -3.990 -4.835 -9.723 1.00 0.00 C ATOM 72 O GLU A 6 -5.055 -5.157 -10.249 1.00 0.00 O ATOM 73 CB GLU A 6 -3.849 -4.121 -7.329 1.00 0.00 C ATOM 74 CG GLU A 6 -4.449 -4.538 -5.997 1.00 0.00 C ATOM 75 CD GLU A 6 -4.575 -3.380 -5.026 1.00 0.00 C ATOM 76 OE1 GLU A 6 -3.558 -2.698 -4.781 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.690 -3.157 -4.510 1.00 0.00 O ATOM 0 H GLU A 6 -1.699 -5.309 -7.538 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.324 -6.096 -8.029 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.887 -3.641 -7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.496 -3.376 -7.792 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.434 -4.974 -6.167 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.829 -5.316 -5.551 1.00 0.00 H new ATOM 84 N ARG A 7 -3.076 -4.090 -10.335 1.00 0.00 N ATOM 85 CA ARG A 7 -3.278 -3.595 -11.692 1.00 0.00 C ATOM 86 C ARG A 7 -3.496 -4.750 -12.665 1.00 0.00 C ATOM 87 O ARG A 7 -4.438 -4.739 -13.456 1.00 0.00 O ATOM 88 CB ARG A 7 -2.077 -2.759 -12.137 1.00 0.00 C ATOM 89 CG ARG A 7 -2.421 -1.309 -12.435 1.00 0.00 C ATOM 90 CD ARG A 7 -2.749 -1.106 -13.906 1.00 0.00 C ATOM 91 NE ARG A 7 -1.595 -1.359 -14.765 1.00 0.00 N ATOM 92 CZ ARG A 7 -1.486 -0.896 -16.005 1.00 0.00 C ATOM 93 NH1 ARG A 7 -2.456 -0.160 -16.529 1.00 0.00 N ATOM 94 NH2 ARG A 7 -0.404 -1.169 -16.724 1.00 0.00 N ATOM 0 H ARG A 7 -2.189 -3.816 -9.913 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.169 -2.968 -11.694 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.315 -2.790 -11.358 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.641 -3.211 -13.028 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.271 -1.003 -11.826 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.583 -0.670 -12.156 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.565 -1.770 -14.190 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.100 -0.086 -14.062 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.831 -1.922 -14.392 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.289 0.052 -15.980 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.370 0.194 -17.482 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.345 -1.735 -16.324 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.321 -0.813 -17.676 1.00 0.00 H new ATOM 108 N MET A 8 -2.618 -5.746 -12.600 1.00 0.00 N ATOM 109 CA MET A 8 -2.715 -6.909 -13.474 1.00 0.00 C ATOM 110 C MET A 8 -3.982 -7.706 -13.180 1.00 0.00 C ATOM 111 O MET A 8 -4.628 -8.223 -14.092 1.00 0.00 O ATOM 112 CB MET A 8 -1.485 -7.803 -13.307 1.00 0.00 C ATOM 113 CG MET A 8 -0.180 -7.116 -13.675 1.00 0.00 C ATOM 114 SD MET A 8 0.333 -7.458 -15.369 1.00 0.00 S ATOM 115 CE MET A 8 2.107 -7.592 -15.166 1.00 0.00 C ATOM 0 H MET A 8 -1.831 -5.771 -11.951 1.00 0.00 H new ATOM 0 HA MET A 8 -2.761 -6.556 -14.504 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.429 -8.141 -12.272 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.605 -8.692 -13.926 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.291 -6.040 -13.544 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.603 -7.441 -12.990 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.569 -7.803 -16.131 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.500 -6.654 -14.773 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.334 -8.400 -14.471 1.00 0.00 H new ATOM 125 N CYS A 9 -4.332 -7.802 -11.902 1.00 0.00 N ATOM 126 CA CYS A 9 -5.520 -8.536 -11.487 1.00 0.00 C ATOM 127 C CYS A 9 -6.774 -7.682 -11.654 1.00 0.00 C ATOM 128 O CYS A 9 -7.883 -8.128 -11.363 1.00 0.00 O ATOM 129 CB CYS A 9 -5.386 -8.984 -10.030 1.00 0.00 C ATOM 130 SG CYS A 9 -3.973 -10.092 -9.720 1.00 0.00 S ATOM 0 H CYS A 9 -3.809 -7.380 -11.135 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.613 -9.416 -12.124 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.288 -8.102 -9.397 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.304 -9.490 -9.731 1.00 0.00 H new ATOM 135 N GLN A 10 -6.587 -6.453 -12.124 1.00 0.00 N ATOM 136 CA GLN A 10 -7.702 -5.536 -12.329 1.00 0.00 C ATOM 137 C GLN A 10 -8.661 -6.073 -13.387 1.00 0.00 C ATOM 138 O GLN A 10 -9.824 -5.676 -13.443 1.00 0.00 O ATOM 139 CB GLN A 10 -7.187 -4.157 -12.744 1.00 0.00 C ATOM 140 CG GLN A 10 -8.165 -3.030 -12.455 1.00 0.00 C ATOM 141 CD GLN A 10 -7.502 -1.666 -12.459 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.630 -0.898 -11.505 1.00 0.00 O ATOM 143 NE2 GLN A 10 -6.787 -1.358 -13.535 1.00 0.00 N ATOM 0 H GLN A 10 -5.674 -6.069 -12.370 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.242 -5.445 -11.387 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.250 -3.956 -12.224 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.963 -4.168 -13.811 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.961 -3.045 -13.200 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.633 -3.200 -11.485 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.708 -2.025 -14.303 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.317 -0.455 -13.594 1.00 0.00 H new ATOM 152 N ARG A 11 -8.163 -6.978 -14.224 1.00 0.00 N ATOM 153 CA ARG A 11 -8.975 -7.568 -15.281 1.00 0.00 C ATOM 154 C ARG A 11 -10.188 -8.287 -14.698 1.00 0.00 C ATOM 155 O ARG A 11 -11.244 -8.357 -15.328 1.00 0.00 O ATOM 156 CB ARG A 11 -8.140 -8.545 -16.110 1.00 0.00 C ATOM 157 CG ARG A 11 -7.485 -9.640 -15.284 1.00 0.00 C ATOM 158 CD ARG A 11 -6.969 -10.768 -16.163 1.00 0.00 C ATOM 159 NE ARG A 11 -5.741 -11.356 -15.635 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.538 -10.815 -15.799 1.00 0.00 C ATOM 161 NH1 ARG A 11 -4.404 -9.681 -16.472 1.00 0.00 N ATOM 162 NH2 ARG A 11 -3.467 -11.410 -15.288 1.00 0.00 N ATOM 0 H ARG A 11 -7.202 -7.318 -14.190 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.327 -6.763 -15.926 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.777 -9.004 -16.866 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.366 -7.989 -16.640 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.660 -9.219 -14.709 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.204 -10.036 -14.567 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.733 -11.540 -16.247 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.786 -10.389 -17.169 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.810 -12.229 -15.112 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.225 -9.221 -16.865 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.480 -9.268 -16.596 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.567 -12.283 -14.769 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.544 -10.995 -15.414 1.00 0.00 H new ATOM 176 N TYR A 12 -10.029 -8.821 -13.492 1.00 0.00 N ATOM 177 CA TYR A 12 -11.110 -9.537 -12.825 1.00 0.00 C ATOM 178 C TYR A 12 -12.134 -8.565 -12.247 1.00 0.00 C ATOM 179 O TYR A 12 -13.338 -8.714 -12.459 1.00 0.00 O ATOM 180 CB TYR A 12 -10.550 -10.426 -11.712 1.00 0.00 C ATOM 181 CG TYR A 12 -9.320 -11.204 -12.120 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.367 -12.122 -13.161 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.108 -11.019 -11.465 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.246 -12.836 -13.536 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.981 -11.727 -11.834 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.055 -12.634 -12.870 1.00 0.00 C ATOM 187 OH TYR A 12 -5.935 -13.342 -13.242 1.00 0.00 O ATOM 0 H TYR A 12 -9.162 -8.772 -12.957 1.00 0.00 H new ATOM 0 HA TYR A 12 -11.608 -10.162 -13.566 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -10.307 -9.805 -10.850 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -11.323 -11.125 -11.394 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.297 -12.280 -13.687 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.047 -10.309 -10.653 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.301 -13.548 -14.346 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.047 -11.571 -11.314 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.180 -13.082 -12.674 1.00 0.00 H new ATOM 197 N HIS A 13 -11.646 -7.567 -11.517 1.00 0.00 N ATOM 198 CA HIS A 13 -12.518 -6.567 -10.909 1.00 0.00 C ATOM 199 C HIS A 13 -13.539 -7.226 -9.987 1.00 0.00 C ATOM 200 O HIS A 13 -14.600 -6.663 -9.717 1.00 0.00 O ATOM 201 CB HIS A 13 -13.236 -5.761 -11.992 1.00 0.00 C ATOM 202 CG HIS A 13 -12.491 -4.535 -12.420 1.00 0.00 C ATOM 203 ND1 HIS A 13 -11.921 -3.651 -11.528 1.00 0.00 N ATOM 204 CD2 HIS A 13 -12.221 -4.048 -13.654 1.00 0.00 C ATOM 205 CE1 HIS A 13 -11.335 -2.672 -12.194 1.00 0.00 C ATOM 206 NE2 HIS A 13 -11.502 -2.890 -13.486 1.00 0.00 N ATOM 0 H HIS A 13 -10.652 -7.429 -11.332 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.900 -5.894 -10.315 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.398 -6.399 -12.861 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -14.219 -5.468 -11.624 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.516 -4.488 -14.595 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.809 -1.836 -11.757 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.153 -2.295 -14.237 1.00 0.00 H new ATOM 214 N ASP A 14 -13.211 -8.420 -9.506 1.00 0.00 N ATOM 215 CA ASP A 14 -14.099 -9.155 -8.614 1.00 0.00 C ATOM 216 C ASP A 14 -13.345 -9.652 -7.384 1.00 0.00 C ATOM 217 O ASP A 14 -12.281 -10.260 -7.501 1.00 0.00 O ATOM 218 CB ASP A 14 -14.734 -10.337 -9.350 1.00 0.00 C ATOM 219 CG ASP A 14 -15.926 -9.922 -10.190 1.00 0.00 C ATOM 220 OD1 ASP A 14 -15.891 -8.814 -10.763 1.00 0.00 O ATOM 221 OD2 ASP A 14 -16.895 -10.707 -10.273 1.00 0.00 O ATOM 0 H ASP A 14 -12.336 -8.899 -9.719 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.886 -8.476 -8.286 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.987 -10.806 -9.991 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.048 -11.087 -8.624 1.00 0.00 H new ATOM 226 N ARG A 15 -13.903 -9.388 -6.207 1.00 0.00 N ATOM 227 CA ARG A 15 -13.282 -9.806 -4.957 1.00 0.00 C ATOM 228 C ARG A 15 -13.010 -11.308 -4.960 1.00 0.00 C ATOM 229 O ARG A 15 -12.098 -11.785 -4.284 1.00 0.00 O ATOM 230 CB ARG A 15 -14.177 -9.442 -3.771 1.00 0.00 C ATOM 231 CG ARG A 15 -15.363 -10.376 -3.593 1.00 0.00 C ATOM 232 CD ARG A 15 -16.210 -9.979 -2.395 1.00 0.00 C ATOM 233 NE ARG A 15 -17.460 -10.732 -2.335 1.00 0.00 N ATOM 234 CZ ARG A 15 -18.516 -10.465 -3.096 1.00 0.00 C ATOM 235 NH1 ARG A 15 -18.472 -9.469 -3.970 1.00 0.00 N ATOM 236 NH2 ARG A 15 -19.618 -11.195 -2.983 1.00 0.00 N ATOM 0 H ARG A 15 -14.784 -8.887 -6.093 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.331 -9.282 -4.860 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.579 -9.450 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.544 -8.424 -3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.976 -10.363 -4.494 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.007 -11.398 -3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -15.643 -10.145 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -16.431 -8.913 -2.445 1.00 0.00 H new ATOM 0 HE ARG A 15 -17.526 -11.505 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.626 -8.906 -4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -19.284 -9.266 -4.553 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.655 -11.962 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -20.428 -10.989 -3.568 1.00 0.00 H new ATOM 250 N ARG A 16 -13.807 -12.047 -5.724 1.00 0.00 N ATOM 251 CA ARG A 16 -13.654 -13.494 -5.814 1.00 0.00 C ATOM 252 C ARG A 16 -12.303 -13.860 -6.423 1.00 0.00 C ATOM 253 O ARG A 16 -11.450 -14.445 -5.756 1.00 0.00 O ATOM 254 CB ARG A 16 -14.783 -14.097 -6.652 1.00 0.00 C ATOM 255 CG ARG A 16 -15.971 -14.564 -5.826 1.00 0.00 C ATOM 256 CD ARG A 16 -16.465 -15.927 -6.283 1.00 0.00 C ATOM 257 NE ARG A 16 -17.126 -15.863 -7.583 1.00 0.00 N ATOM 258 CZ ARG A 16 -18.330 -15.335 -7.770 1.00 0.00 C ATOM 259 NH1 ARG A 16 -19.002 -14.828 -6.746 1.00 0.00 N ATOM 260 NH2 ARG A 16 -18.865 -15.313 -8.984 1.00 0.00 N ATOM 0 H ARG A 16 -14.566 -11.667 -6.290 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.702 -13.903 -4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -15.123 -13.356 -7.375 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -14.392 -14.941 -7.220 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -15.688 -14.612 -4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.779 -13.837 -5.906 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -15.623 -16.618 -6.338 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.158 -16.328 -5.543 1.00 0.00 H new ATOM 0 HE ARG A 16 -16.636 -16.245 -8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -18.594 -14.843 -5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -19.927 -14.423 -6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -18.351 -15.702 -9.775 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -19.790 -14.907 -9.126 1.00 0.00 H new ATOM 274 N GLU A 17 -12.118 -13.513 -7.692 1.00 0.00 N ATOM 275 CA GLU A 17 -10.872 -13.807 -8.390 1.00 0.00 C ATOM 276 C GLU A 17 -9.698 -13.084 -7.737 1.00 0.00 C ATOM 277 O GLU A 17 -8.552 -13.521 -7.834 1.00 0.00 O ATOM 278 CB GLU A 17 -10.978 -13.404 -9.862 1.00 0.00 C ATOM 279 CG GLU A 17 -11.743 -14.403 -10.714 1.00 0.00 C ATOM 280 CD GLU A 17 -10.878 -15.561 -11.172 1.00 0.00 C ATOM 281 OE1 GLU A 17 -9.698 -15.323 -11.507 1.00 0.00 O ATOM 282 OE2 GLU A 17 -11.379 -16.704 -11.197 1.00 0.00 O ATOM 0 H GLU A 17 -12.815 -13.028 -8.258 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.696 -14.881 -8.327 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.467 -12.432 -9.929 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.974 -13.285 -10.270 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.588 -14.789 -10.144 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.152 -13.893 -11.586 1.00 0.00 H new ATOM 289 N LYS A 18 -9.993 -11.973 -7.070 1.00 0.00 N ATOM 290 CA LYS A 18 -8.964 -11.187 -6.399 1.00 0.00 C ATOM 291 C LYS A 18 -8.311 -11.990 -5.279 1.00 0.00 C ATOM 292 O LYS A 18 -7.132 -11.806 -4.976 1.00 0.00 O ATOM 293 CB LYS A 18 -9.566 -9.898 -5.834 1.00 0.00 C ATOM 294 CG LYS A 18 -8.544 -8.798 -5.607 1.00 0.00 C ATOM 295 CD LYS A 18 -8.688 -7.683 -6.629 1.00 0.00 C ATOM 296 CE LYS A 18 -8.039 -8.054 -7.954 1.00 0.00 C ATOM 297 NZ LYS A 18 -7.909 -6.877 -8.856 1.00 0.00 N ATOM 0 H LYS A 18 -10.937 -11.597 -6.980 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.199 -10.932 -7.133 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.333 -9.535 -6.518 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.062 -10.122 -4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.664 -8.390 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.539 -9.217 -5.663 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.745 -7.468 -6.788 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.232 -6.772 -6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.053 -8.480 -7.769 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.632 -8.825 -8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.349 -7.092 -9.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.385 -6.057 -8.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.902 -6.658 -8.998 1.00 0.00 H new ATOM 311 N LYS A 19 -9.083 -12.881 -4.667 1.00 0.00 N ATOM 312 CA LYS A 19 -8.580 -13.715 -3.582 1.00 0.00 C ATOM 313 C LYS A 19 -7.322 -14.464 -4.011 1.00 0.00 C ATOM 314 O LYS A 19 -6.261 -14.310 -3.407 1.00 0.00 O ATOM 315 CB LYS A 19 -9.653 -14.710 -3.136 1.00 0.00 C ATOM 316 CG LYS A 19 -10.746 -14.085 -2.286 1.00 0.00 C ATOM 317 CD LYS A 19 -10.252 -13.771 -0.884 1.00 0.00 C ATOM 318 CE LYS A 19 -10.034 -12.278 -0.692 1.00 0.00 C ATOM 319 NZ LYS A 19 -11.293 -11.505 -0.882 1.00 0.00 N ATOM 0 H LYS A 19 -10.061 -13.044 -4.904 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.327 -13.065 -2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.105 -15.164 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.180 -15.513 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.099 -13.170 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.597 -14.764 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.976 -14.131 -0.153 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.319 -14.303 -0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.642 -12.094 0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.282 -11.927 -1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.240 -10.617 -0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.419 -11.290 -1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.100 -12.067 -0.544 1.00 0.00 H new ATOM 333 N GLN A 20 -7.450 -15.275 -5.057 1.00 0.00 N ATOM 334 CA GLN A 20 -6.323 -16.047 -5.566 1.00 0.00 C ATOM 335 C GLN A 20 -5.141 -15.139 -5.887 1.00 0.00 C ATOM 336 O GLN A 20 -3.984 -15.515 -5.694 1.00 0.00 O ATOM 337 CB GLN A 20 -6.735 -16.828 -6.814 1.00 0.00 C ATOM 338 CG GLN A 20 -7.794 -17.886 -6.548 1.00 0.00 C ATOM 339 CD GLN A 20 -7.244 -19.090 -5.808 1.00 0.00 C ATOM 340 OE1 GLN A 20 -6.587 -19.948 -6.398 1.00 0.00 O ATOM 341 NE2 GLN A 20 -7.509 -19.158 -4.509 1.00 0.00 N ATOM 0 H GLN A 20 -8.322 -15.414 -5.568 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.017 -16.750 -4.791 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.111 -16.130 -7.562 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.854 -17.307 -7.240 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.604 -17.446 -5.966 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.223 -18.212 -7.496 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.058 -18.424 -4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.164 -19.944 -3.959 1.00 0.00 H new ATOM 350 N CYS A 21 -5.438 -13.941 -6.379 1.00 0.00 N ATOM 351 CA CYS A 21 -4.401 -12.978 -6.729 1.00 0.00 C ATOM 352 C CYS A 21 -3.639 -12.524 -5.487 1.00 0.00 C ATOM 353 O CYS A 21 -2.411 -12.448 -5.493 1.00 0.00 O ATOM 354 CB CYS A 21 -5.016 -11.767 -7.433 1.00 0.00 C ATOM 355 SG CYS A 21 -3.839 -10.413 -7.749 1.00 0.00 S ATOM 0 H CYS A 21 -6.390 -13.614 -6.544 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.701 -13.467 -7.406 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.444 -12.091 -8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.837 -11.386 -6.826 1.00 0.00 H new ATOM 360 N MET A 22 -4.377 -12.225 -4.423 1.00 0.00 N ATOM 361 CA MET A 22 -3.771 -11.780 -3.173 1.00 0.00 C ATOM 362 C MET A 22 -2.865 -12.862 -2.594 1.00 0.00 C ATOM 363 O MET A 22 -1.729 -12.591 -2.203 1.00 0.00 O ATOM 364 CB MET A 22 -4.856 -11.410 -2.159 1.00 0.00 C ATOM 365 CG MET A 22 -5.618 -10.145 -2.519 1.00 0.00 C ATOM 366 SD MET A 22 -4.832 -8.655 -1.876 1.00 0.00 S ATOM 367 CE MET A 22 -6.245 -7.563 -1.731 1.00 0.00 C ATOM 0 H MET A 22 -5.395 -12.283 -4.401 1.00 0.00 H new ATOM 0 HA MET A 22 -3.166 -10.898 -3.384 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.561 -12.237 -2.075 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.397 -11.281 -1.179 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.698 -10.070 -3.603 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.633 -10.213 -2.128 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.920 -6.597 -1.344 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.702 -7.427 -2.711 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.974 -8.000 -1.049 1.00 0.00 H new ATOM 377 N LYS A 23 -3.374 -14.088 -2.541 1.00 0.00 N ATOM 378 CA LYS A 23 -2.610 -15.212 -2.011 1.00 0.00 C ATOM 379 C LYS A 23 -1.332 -15.429 -2.814 1.00 0.00 C ATOM 380 O LYS A 23 -0.271 -15.694 -2.252 1.00 0.00 O ATOM 381 CB LYS A 23 -3.459 -16.485 -2.028 1.00 0.00 C ATOM 382 CG LYS A 23 -4.370 -16.625 -0.820 1.00 0.00 C ATOM 383 CD LYS A 23 -3.611 -17.133 0.394 1.00 0.00 C ATOM 384 CE LYS A 23 -3.243 -15.998 1.337 1.00 0.00 C ATOM 385 NZ LYS A 23 -3.272 -16.429 2.762 1.00 0.00 N ATOM 0 H LYS A 23 -4.313 -14.329 -2.859 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.335 -14.979 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.066 -16.495 -2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.799 -17.351 -2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.822 -15.660 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.184 -17.311 -1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.220 -17.865 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.706 -17.646 0.070 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.248 -15.629 1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.936 -15.168 1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.015 -15.627 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.228 -16.758 3.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.593 -17.204 2.904 1.00 0.00 H new ATOM 399 N GLY A 24 -1.442 -15.314 -4.135 1.00 0.00 N ATOM 400 CA GLY A 24 -0.287 -15.500 -4.994 1.00 0.00 C ATOM 401 C GLY A 24 0.721 -14.376 -4.860 1.00 0.00 C ATOM 402 O GLY A 24 1.928 -14.599 -4.964 1.00 0.00 O ATOM 0 H GLY A 24 -2.310 -15.096 -4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.195 -16.447 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.616 -15.567 -6.031 1.00 0.00 H new ATOM 406 N CYS A 25 0.228 -13.164 -4.631 1.00 0.00 N ATOM 407 CA CYS A 25 1.093 -12.000 -4.486 1.00 0.00 C ATOM 408 C CYS A 25 1.600 -11.875 -3.052 1.00 0.00 C ATOM 409 O CYS A 25 2.351 -10.956 -2.726 1.00 0.00 O ATOM 410 CB CYS A 25 0.344 -10.728 -4.886 1.00 0.00 C ATOM 411 SG CYS A 25 1.424 -9.377 -5.457 1.00 0.00 S ATOM 0 H CYS A 25 -0.768 -12.962 -4.542 1.00 0.00 H new ATOM 0 HA CYS A 25 1.950 -12.131 -5.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.365 -10.971 -5.677 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.237 -10.378 -4.033 1.00 0.00 H new ATOM 416 N ARG A 26 1.183 -12.806 -2.199 1.00 0.00 N ATOM 417 CA ARG A 26 1.594 -12.800 -0.800 1.00 0.00 C ATOM 418 C ARG A 26 2.952 -13.474 -0.629 1.00 0.00 C ATOM 419 O ARG A 26 3.456 -13.603 0.486 1.00 0.00 O ATOM 420 CB ARG A 26 0.548 -13.508 0.063 1.00 0.00 C ATOM 421 CG ARG A 26 -0.070 -12.614 1.126 1.00 0.00 C ATOM 422 CD ARG A 26 0.064 -13.224 2.513 1.00 0.00 C ATOM 423 NE ARG A 26 -1.145 -13.037 3.311 1.00 0.00 N ATOM 424 CZ ARG A 26 -1.313 -13.557 4.522 1.00 0.00 C ATOM 425 NH1 ARG A 26 -0.356 -14.293 5.070 1.00 0.00 N ATOM 426 NH2 ARG A 26 -2.441 -13.342 5.187 1.00 0.00 N ATOM 0 H ARG A 26 0.561 -13.574 -2.453 1.00 0.00 H new ATOM 0 HA ARG A 26 1.680 -11.763 -0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.243 -13.892 -0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.010 -14.368 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.414 -11.638 1.108 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.124 -12.452 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.277 -14.289 2.422 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.912 -12.772 3.028 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.901 -12.477 2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.512 -14.461 4.562 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.488 -14.691 6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.180 -12.777 4.768 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.569 -13.742 6.117 1.00 0.00 H new ATOM 440 N TYR A 27 3.538 -13.903 -1.742 1.00 0.00 N ATOM 441 CA TYR A 27 4.836 -14.567 -1.715 1.00 0.00 C ATOM 442 C TYR A 27 5.970 -13.549 -1.779 1.00 0.00 C ATOM 443 O TYR A 27 6.863 -13.649 -2.619 1.00 0.00 O ATOM 444 CB TYR A 27 4.953 -15.551 -2.880 1.00 0.00 C ATOM 445 CG TYR A 27 4.231 -16.859 -2.642 1.00 0.00 C ATOM 446 CD1 TYR A 27 2.854 -16.892 -2.462 1.00 0.00 C ATOM 447 CD2 TYR A 27 4.927 -18.061 -2.597 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.190 -18.084 -2.244 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.271 -19.258 -2.382 1.00 0.00 C ATOM 450 CZ TYR A 27 2.903 -19.264 -2.205 1.00 0.00 C ATOM 451 OH TYR A 27 2.247 -20.454 -1.989 1.00 0.00 O ATOM 0 H TYR A 27 3.135 -13.803 -2.674 1.00 0.00 H new ATOM 0 HA TYR A 27 4.916 -15.115 -0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.554 -15.084 -3.781 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.007 -15.756 -3.067 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.293 -15.970 -2.493 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.998 -18.060 -2.732 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.119 -18.092 -2.105 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.826 -20.184 -2.353 1.00 0.00 H new ATOM 0 HH TYR A 27 2.894 -21.190 -1.992 1.00 0.00 H new