USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.0586 X(o=-0.059,f=0) USER MOD Single : A 14 MET CE :methyl -153:sc= -0.444 (180deg=-1.44!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -1.08 F(o=-1.7,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.694) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 53.092 7.957 0.763 1.00 0.00 N ATOM 110 CA ASP A 9 52.269 6.942 0.114 1.00 0.00 C ATOM 111 C ASP A 9 52.985 5.611 0.071 1.00 0.00 C ATOM 112 O ASP A 9 52.726 4.778 -0.795 1.00 0.00 O ATOM 113 CB ASP A 9 51.874 7.384 -1.297 1.00 0.00 C ATOM 114 CG ASP A 9 53.074 7.753 -2.145 1.00 0.00 C ATOM 115 OD1 ASP A 9 53.926 6.871 -2.385 1.00 0.00 O ATOM 116 OD2 ASP A 9 53.165 8.924 -2.570 1.00 0.00 O ATOM 0 HA ASP A 9 51.360 6.821 0.703 1.00 0.00 H new ATOM 0 HB2 ASP A 9 51.321 6.581 -1.785 1.00 0.00 H new ATOM 0 HB3 ASP A 9 51.202 8.240 -1.232 1.00 0.00 H new ATOM 121 N LEU A 10 53.851 5.397 1.045 1.00 0.00 N ATOM 122 CA LEU A 10 54.562 4.144 1.153 1.00 0.00 C ATOM 123 C LEU A 10 54.301 3.525 2.511 1.00 0.00 C ATOM 124 O LEU A 10 54.955 2.563 2.913 1.00 0.00 O ATOM 125 CB LEU A 10 56.055 4.315 0.919 1.00 0.00 C ATOM 126 CG LEU A 10 56.727 5.470 1.672 1.00 0.00 C ATOM 127 CD1 LEU A 10 56.291 6.811 1.100 1.00 0.00 C ATOM 128 CD2 LEU A 10 56.417 5.399 3.160 1.00 0.00 C ATOM 0 H LEU A 10 54.076 6.077 1.771 1.00 0.00 H new ATOM 0 HA LEU A 10 54.192 3.478 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.555 3.387 1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.221 4.459 -0.149 1.00 0.00 H new ATOM 0 HG LEU A 10 57.805 5.375 1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 10 56.779 7.617 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 10 56.571 6.866 0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 10 55.210 6.912 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 10 56.904 6.228 3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 10 55.339 5.462 3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 10 56.785 4.456 3.564 1.00 0.00 H new ATOM 140 N SER A 11 53.328 4.092 3.202 1.00 0.00 N ATOM 141 CA SER A 11 52.942 3.624 4.509 1.00 0.00 C ATOM 142 C SER A 11 51.476 3.227 4.506 1.00 0.00 C ATOM 143 O SER A 11 51.053 2.330 5.233 1.00 0.00 O ATOM 144 CB SER A 11 53.184 4.716 5.543 1.00 0.00 C ATOM 145 OG SER A 11 52.641 4.362 6.803 1.00 0.00 O ATOM 0 H SER A 11 52.787 4.889 2.867 1.00 0.00 H new ATOM 0 HA SER A 11 53.544 2.752 4.766 1.00 0.00 H new ATOM 0 HB2 SER A 11 54.255 4.894 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 11 52.736 5.649 5.201 1.00 0.00 H new ATOM 0 HG SER A 11 52.813 5.081 7.447 1.00 0.00 H new ATOM 150 N LYS A 12 50.709 3.924 3.683 1.00 0.00 N ATOM 151 CA LYS A 12 49.289 3.691 3.564 1.00 0.00 C ATOM 152 C LYS A 12 48.886 3.383 2.138 1.00 0.00 C ATOM 153 O LYS A 12 47.748 2.998 1.873 1.00 0.00 O ATOM 154 CB LYS A 12 48.565 4.936 4.003 1.00 0.00 C ATOM 155 CG LYS A 12 48.471 5.050 5.500 1.00 0.00 C ATOM 156 CD LYS A 12 48.694 6.480 5.968 1.00 0.00 C ATOM 157 CE LYS A 12 47.568 7.397 5.517 1.00 0.00 C ATOM 158 NZ LYS A 12 47.880 8.830 5.783 1.00 0.00 N ATOM 0 H LYS A 12 51.060 4.668 3.080 1.00 0.00 H new ATOM 0 HA LYS A 12 49.031 2.833 4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 12 49.080 5.811 3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 12 47.561 4.938 3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 12 47.491 4.707 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 12 49.210 4.396 5.962 1.00 0.00 H new ATOM 0 HD2 LYS A 12 48.768 6.501 7.055 1.00 0.00 H new ATOM 0 HD3 LYS A 12 49.643 6.848 5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 12 47.389 7.256 4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 12 46.648 7.124 6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 47.088 9.423 5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 48.026 8.970 6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 48.744 9.098 5.270 1.00 0.00 H new ATOM 172 N GLN A 13 49.807 3.597 1.225 1.00 0.00 N ATOM 173 CA GLN A 13 49.529 3.373 -0.182 1.00 0.00 C ATOM 174 C GLN A 13 50.473 2.357 -0.791 1.00 0.00 C ATOM 175 O GLN A 13 50.049 1.509 -1.578 1.00 0.00 O ATOM 176 CB GLN A 13 49.620 4.687 -0.937 1.00 0.00 C ATOM 177 CG GLN A 13 49.318 4.568 -2.422 1.00 0.00 C ATOM 178 CD GLN A 13 48.211 5.504 -2.871 1.00 0.00 C ATOM 179 OE1 GLN A 13 48.400 6.320 -3.772 1.00 0.00 O ATOM 180 NE2 GLN A 13 47.047 5.389 -2.240 1.00 0.00 N ATOM 0 H GLN A 13 50.752 3.924 1.427 1.00 0.00 H new ATOM 0 HA GLN A 13 48.519 2.970 -0.263 1.00 0.00 H new ATOM 0 HB2 GLN A 13 48.926 5.399 -0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 13 50.622 5.098 -0.812 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.223 4.782 -2.991 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.034 3.541 -2.650 1.00 0.00 H new ATOM 0 HE21 GLN A 13 46.935 4.698 -1.498 1.00 0.00 H new ATOM 0 HE22 GLN A 13 46.266 5.992 -2.498 1.00 0.00 H new ATOM 189 N MET A 14 51.741 2.396 -0.400 1.00 0.00 N ATOM 190 CA MET A 14 52.680 1.409 -0.911 1.00 0.00 C ATOM 191 C MET A 14 52.888 0.371 0.170 1.00 0.00 C ATOM 192 O MET A 14 53.279 -0.763 -0.099 1.00 0.00 O ATOM 193 CB MET A 14 54.005 2.029 -1.381 1.00 0.00 C ATOM 194 CG MET A 14 55.215 1.571 -0.590 1.00 0.00 C ATOM 195 SD MET A 14 56.772 2.132 -1.307 1.00 0.00 S ATOM 196 CE MET A 14 56.617 1.513 -2.980 1.00 0.00 C ATOM 0 H MET A 14 52.133 3.078 0.249 1.00 0.00 H new ATOM 0 HA MET A 14 52.263 0.944 -1.804 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.157 1.783 -2.432 1.00 0.00 H new ATOM 0 HB3 MET A 14 53.930 3.114 -1.315 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.137 1.941 0.432 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.217 0.482 -0.535 1.00 0.00 H new ATOM 0 HE1 MET A 14 57.609 1.339 -3.397 1.00 0.00 H new ATOM 0 HE2 MET A 14 56.057 0.578 -2.971 1.00 0.00 H new ATOM 0 HE3 MET A 14 56.090 2.245 -3.592 1.00 0.00 H new ATOM 206 N GLU A 15 52.559 0.757 1.396 1.00 0.00 N ATOM 207 CA GLU A 15 52.635 -0.151 2.503 1.00 0.00 C ATOM 208 C GLU A 15 51.302 -0.870 2.589 1.00 0.00 C ATOM 209 O GLU A 15 51.253 -2.061 2.885 1.00 0.00 O ATOM 210 CB GLU A 15 52.946 0.568 3.805 1.00 0.00 C ATOM 211 CG GLU A 15 54.194 0.043 4.495 1.00 0.00 C ATOM 212 CD GLU A 15 54.489 0.759 5.797 1.00 0.00 C ATOM 213 OE1 GLU A 15 53.836 0.440 6.812 1.00 0.00 O ATOM 214 OE2 GLU A 15 55.376 1.640 5.802 1.00 0.00 O ATOM 0 H GLU A 15 52.239 1.695 1.636 1.00 0.00 H new ATOM 0 HA GLU A 15 53.449 -0.859 2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.070 1.632 3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.096 0.468 4.480 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.075 -1.023 4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.047 0.151 3.825 1.00 0.00 H new ATOM 221 N GLU A 16 50.204 -0.149 2.274 1.00 0.00 N ATOM 222 CA GLU A 16 48.889 -0.780 2.277 1.00 0.00 C ATOM 223 C GLU A 16 48.972 -2.053 1.444 1.00 0.00 C ATOM 224 O GLU A 16 48.412 -3.092 1.798 1.00 0.00 O ATOM 225 CB GLU A 16 47.826 0.161 1.716 1.00 0.00 C ATOM 226 CG GLU A 16 46.731 0.484 2.719 1.00 0.00 C ATOM 227 CD GLU A 16 45.631 1.350 2.135 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.771 1.785 0.972 1.00 0.00 O ATOM 229 OE2 GLU A 16 44.631 1.595 2.842 1.00 0.00 O ATOM 0 H GLU A 16 50.210 0.840 2.023 1.00 0.00 H new ATOM 0 HA GLU A 16 48.599 -1.018 3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.302 1.088 1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.379 -0.291 0.831 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.297 -0.446 3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.170 0.993 3.577 1.00 0.00 H new ATOM 236 N GLU A 17 49.731 -1.956 0.356 1.00 0.00 N ATOM 237 CA GLU A 17 49.976 -3.077 -0.528 1.00 0.00 C ATOM 238 C GLU A 17 51.191 -3.840 -0.016 1.00 0.00 C ATOM 239 O GLU A 17 51.254 -5.065 -0.088 1.00 0.00 O ATOM 240 CB GLU A 17 50.221 -2.573 -1.950 1.00 0.00 C ATOM 241 CG GLU A 17 51.683 -2.304 -2.251 1.00 0.00 C ATOM 242 CD GLU A 17 51.890 -1.588 -3.571 1.00 0.00 C ATOM 243 OE1 GLU A 17 51.287 -2.012 -4.578 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.658 -0.603 -3.597 1.00 0.00 O ATOM 0 H GLU A 17 50.192 -1.093 0.067 1.00 0.00 H new ATOM 0 HA GLU A 17 49.110 -3.739 -0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.841 -3.309 -2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.651 -1.657 -2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.110 -1.705 -1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 17 52.226 -3.249 -2.267 1.00 0.00 H new ATOM 261 N VAL A 19 52.045 -4.464 2.925 1.00 0.00 N ATOM 262 CA VAL A 19 51.569 -5.421 3.908 1.00 0.00 C ATOM 263 C VAL A 19 50.854 -6.557 3.197 1.00 0.00 C ATOM 264 O VAL A 19 50.924 -7.710 3.609 1.00 0.00 O ATOM 265 CB VAL A 19 50.604 -4.760 4.909 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.195 -5.743 5.991 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.240 -3.525 5.520 1.00 0.00 C ATOM 0 HA VAL A 19 52.428 -5.801 4.460 1.00 0.00 H new ATOM 0 HB VAL A 19 49.706 -4.456 4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.513 -5.255 6.687 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.697 -6.599 5.536 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.081 -6.082 6.528 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.545 -3.069 6.225 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.154 -3.807 6.042 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.478 -2.811 4.732 1.00 0.00 H new ATOM 277 N ARG A 20 50.173 -6.223 2.104 1.00 0.00 N ATOM 278 CA ARG A 20 49.459 -7.219 1.325 1.00 0.00 C ATOM 279 C ARG A 20 50.442 -8.215 0.730 1.00 0.00 C ATOM 280 O ARG A 20 50.160 -9.410 0.661 1.00 0.00 O ATOM 281 CB ARG A 20 48.640 -6.554 0.214 1.00 0.00 C ATOM 282 CG ARG A 20 47.509 -5.680 0.735 1.00 0.00 C ATOM 283 CD ARG A 20 46.147 -6.263 0.397 1.00 0.00 C ATOM 284 NE ARG A 20 45.057 -5.476 0.968 1.00 0.00 N ATOM 285 CZ ARG A 20 44.742 -5.474 2.260 1.00 0.00 C ATOM 286 NH1 ARG A 20 45.430 -6.216 3.119 1.00 0.00 N ATOM 287 NH2 ARG A 20 43.735 -4.727 2.697 1.00 0.00 N ATOM 0 H ARG A 20 50.103 -5.272 1.742 1.00 0.00 H new ATOM 0 HA ARG A 20 48.772 -7.748 1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.303 -5.947 -0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 20 48.223 -7.327 -0.432 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.601 -5.572 1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.594 -4.681 0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 20 46.031 -6.310 -0.686 1.00 0.00 H new ATOM 0 HD3 ARG A 20 46.088 -7.286 0.768 1.00 0.00 H new ATOM 0 HE ARG A 20 44.505 -4.894 0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 20 46.205 -6.792 2.789 1.00 0.00 H new ATOM 0 HH12 ARG A 20 45.184 -6.211 4.109 1.00 0.00 H new ATOM 0 HH21 ARG A 20 43.203 -4.155 2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 20 43.494 -4.726 3.688 1.00 0.00 H new ATOM 301 N LEU A 21 51.606 -7.720 0.310 1.00 0.00 N ATOM 302 CA LEU A 21 52.627 -8.591 -0.265 1.00 0.00 C ATOM 303 C LEU A 21 53.603 -9.056 0.802 1.00 0.00 C ATOM 304 O LEU A 21 54.174 -10.139 0.707 1.00 0.00 O ATOM 305 CB LEU A 21 53.358 -7.884 -1.391 1.00 0.00 C ATOM 306 CG LEU A 21 52.436 -7.348 -2.471 1.00 0.00 C ATOM 307 CD1 LEU A 21 53.235 -6.668 -3.566 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.580 -8.467 -3.047 1.00 0.00 C ATOM 0 H LEU A 21 51.862 -6.734 0.356 1.00 0.00 H new ATOM 0 HA LEU A 21 52.133 -9.471 -0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.936 -7.058 -0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 21 54.069 -8.576 -1.842 1.00 0.00 H new ATOM 0 HG LEU A 21 51.774 -6.608 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.556 -6.291 -4.331 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.801 -5.839 -3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.923 -7.385 -4.014 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.926 -8.064 -3.820 1.00 0.00 H new ATOM 0 HD22 LEU A 21 52.224 -9.232 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.976 -8.908 -2.254 1.00 0.00 H new ATOM 320 N TYR A 22 53.760 -8.246 1.839 1.00 0.00 N ATOM 321 CA TYR A 22 54.621 -8.591 2.946 1.00 0.00 C ATOM 322 C TYR A 22 53.969 -9.725 3.686 1.00 0.00 C ATOM 323 O TYR A 22 54.584 -10.750 3.973 1.00 0.00 O ATOM 324 CB TYR A 22 54.793 -7.386 3.853 1.00 0.00 C ATOM 325 CG TYR A 22 55.241 -7.729 5.241 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.297 -8.598 5.457 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.598 -7.180 6.330 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.699 -8.912 6.737 1.00 0.00 C ATOM 329 CE2 TYR A 22 54.989 -7.482 7.610 1.00 0.00 C ATOM 330 CZ TYR A 22 56.042 -8.350 7.815 1.00 0.00 C ATOM 331 OH TYR A 22 56.441 -8.657 9.095 1.00 0.00 O ATOM 0 H TYR A 22 53.297 -7.342 1.931 1.00 0.00 H new ATOM 0 HA TYR A 22 55.609 -8.891 2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.519 -6.707 3.405 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.846 -6.848 3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.811 -9.034 4.613 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.773 -6.501 6.173 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.522 -9.593 6.897 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.475 -7.043 8.452 1.00 0.00 H new ATOM 0 HH TYR A 22 55.877 -8.178 9.737 1.00 0.00 H new ATOM 341 N ILE A 23 52.687 -9.544 3.941 1.00 0.00 N ATOM 342 CA ILE A 23 51.911 -10.564 4.587 1.00 0.00 C ATOM 343 C ILE A 23 51.821 -11.749 3.638 1.00 0.00 C ATOM 344 O ILE A 23 51.793 -12.898 4.066 1.00 0.00 O ATOM 345 CB ILE A 23 50.509 -10.058 4.958 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.610 -8.913 5.972 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.675 -11.192 5.512 1.00 0.00 C ATOM 348 CD1 ILE A 23 50.981 -9.362 7.369 1.00 0.00 C ATOM 0 H ILE A 23 52.169 -8.697 3.707 1.00 0.00 H new ATOM 0 HA ILE A 23 52.394 -10.856 5.519 1.00 0.00 H new ATOM 0 HB ILE A 23 50.021 -9.679 4.060 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.352 -8.196 5.622 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.655 -8.390 6.011 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.683 -10.821 5.771 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.584 -11.977 4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.156 -11.596 6.403 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.033 -8.495 8.028 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.227 -10.056 7.740 1.00 0.00 H new ATOM 0 HD13 ILE A 23 51.951 -9.859 7.346 1.00 0.00 H new ATOM 360 N GLN A 24 51.839 -11.454 2.328 1.00 0.00 N ATOM 361 CA GLN A 24 51.827 -12.506 1.321 1.00 0.00 C ATOM 362 C GLN A 24 53.128 -13.278 1.448 1.00 0.00 C ATOM 363 O GLN A 24 53.141 -14.508 1.525 1.00 0.00 O ATOM 364 CB GLN A 24 51.709 -11.917 -0.082 1.00 0.00 C ATOM 365 CG GLN A 24 51.703 -12.966 -1.182 1.00 0.00 C ATOM 366 CD GLN A 24 53.098 -13.323 -1.656 1.00 0.00 C ATOM 367 OE1 GLN A 24 53.617 -14.447 -1.175 1.00 0.00 O flip ATOM 368 NE2 GLN A 24 53.703 -12.596 -2.445 1.00 0.00 N flip ATOM 0 H GLN A 24 51.862 -10.506 1.953 1.00 0.00 H new ATOM 0 HA GLN A 24 50.969 -13.159 1.478 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.792 -11.331 -0.145 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.539 -11.231 -0.250 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.206 -13.865 -0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 24 51.120 -12.598 -2.026 1.00 0.00 H new ATOM 0 HE21 GLN A 24 53.265 -11.741 -2.789 1.00 0.00 H new ATOM 0 HE22 GLN A 24 54.642 -12.849 -2.754 1.00 0.00 H new ATOM 377 N TRP A 25 54.219 -12.521 1.529 1.00 0.00 N ATOM 378 CA TRP A 25 55.543 -13.090 1.718 1.00 0.00 C ATOM 379 C TRP A 25 55.510 -13.980 2.955 1.00 0.00 C ATOM 380 O TRP A 25 56.231 -14.972 3.052 1.00 0.00 O ATOM 381 CB TRP A 25 56.565 -11.965 1.909 1.00 0.00 C ATOM 382 CG TRP A 25 57.910 -12.464 2.309 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.883 -12.939 1.487 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.425 -12.543 3.637 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.974 -13.321 2.224 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.721 -13.080 3.548 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.915 -12.209 4.891 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.513 -13.293 4.672 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.701 -12.419 6.005 1.00 0.00 C ATOM 390 CH2 TRP A 25 59.989 -12.956 5.887 1.00 0.00 C ATOM 0 H TRP A 25 54.207 -11.503 1.466 1.00 0.00 H new ATOM 0 HA TRP A 25 55.830 -13.677 0.845 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.654 -11.401 0.981 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.199 -11.274 2.668 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.808 -13.006 0.412 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.834 -13.720 1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.923 -11.794 4.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.506 -13.710 4.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.318 -12.166 6.982 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.581 -13.107 6.777 1.00 0.00 H new ATOM 401 N LEU A 26 54.645 -13.598 3.891 1.00 0.00 N ATOM 402 CA LEU A 26 54.468 -14.329 5.134 1.00 0.00 C ATOM 403 C LEU A 26 53.448 -15.451 4.961 1.00 0.00 C ATOM 404 O LEU A 26 53.535 -16.484 5.623 1.00 0.00 O ATOM 405 CB LEU A 26 54.006 -13.374 6.239 1.00 0.00 C ATOM 406 CG LEU A 26 55.117 -12.674 7.030 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.565 -12.123 8.332 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.265 -13.627 7.313 1.00 0.00 C ATOM 0 H LEU A 26 54.050 -12.774 3.806 1.00 0.00 H new ATOM 0 HA LEU A 26 55.425 -14.771 5.413 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.371 -12.611 5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.386 -13.933 6.939 1.00 0.00 H new ATOM 0 HG LEU A 26 55.497 -11.850 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.363 -11.628 8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.774 -11.405 8.117 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.161 -12.940 8.930 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.040 -13.106 7.875 1.00 0.00 H new ATOM 0 HD22 LEU A 26 55.900 -14.473 7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.680 -13.987 6.371 1.00 0.00 H new ATOM 420 N LYS A 27 52.478 -15.242 4.071 1.00 0.00 N ATOM 421 CA LYS A 27 51.443 -16.244 3.823 1.00 0.00 C ATOM 422 C LYS A 27 52.063 -17.621 3.614 1.00 0.00 C ATOM 423 O LYS A 27 51.494 -18.639 4.008 1.00 0.00 O ATOM 424 CB LYS A 27 50.602 -15.856 2.602 1.00 0.00 C ATOM 425 CG LYS A 27 49.175 -15.456 2.949 1.00 0.00 C ATOM 426 CD LYS A 27 48.914 -13.989 2.643 1.00 0.00 C ATOM 427 CE LYS A 27 47.480 -13.602 2.961 1.00 0.00 C ATOM 428 NZ LYS A 27 47.238 -13.525 4.428 1.00 0.00 N ATOM 0 H LYS A 27 52.388 -14.393 3.513 1.00 0.00 H new ATOM 0 HA LYS A 27 50.795 -16.285 4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.087 -15.028 2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.577 -16.695 1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.476 -16.075 2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 27 48.990 -15.646 4.006 1.00 0.00 H new ATOM 0 HD2 LYS A 27 49.597 -13.368 3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 27 49.120 -13.793 1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 27 47.254 -12.638 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 27 46.801 -14.331 2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 46.368 -14.044 4.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 48.042 -13.947 4.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 47.134 -12.530 4.711 1.00 0.00 H new ATOM 442 N GLU A 28 53.239 -17.641 2.996 1.00 0.00 N ATOM 443 CA GLU A 28 53.946 -18.891 2.738 1.00 0.00 C ATOM 444 C GLU A 28 54.911 -19.214 3.877 1.00 0.00 C ATOM 445 O GLU A 28 55.234 -20.377 4.115 1.00 0.00 O ATOM 446 CB GLU A 28 54.718 -18.814 1.415 1.00 0.00 C ATOM 447 CG GLU A 28 54.115 -17.855 0.400 1.00 0.00 C ATOM 448 CD GLU A 28 54.180 -18.391 -1.017 1.00 0.00 C ATOM 449 OE1 GLU A 28 53.833 -19.574 -1.223 1.00 0.00 O ATOM 450 OE2 GLU A 28 54.577 -17.627 -1.922 1.00 0.00 O ATOM 0 H GLU A 28 53.723 -16.807 2.664 1.00 0.00 H new ATOM 0 HA GLU A 28 53.203 -19.685 2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.744 -18.509 1.622 1.00 0.00 H new ATOM 0 HB3 GLU A 28 54.764 -19.810 0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 28 53.076 -17.659 0.663 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.641 -16.902 0.449 1.00 0.00 H new ATOM 457 N GLY A 29 55.381 -18.177 4.568 1.00 0.00 N ATOM 458 CA GLY A 29 56.311 -18.372 5.657 1.00 0.00 C ATOM 459 C GLY A 29 57.592 -17.603 5.429 1.00 0.00 C ATOM 460 O GLY A 29 58.649 -17.992 5.924 1.00 0.00 O ATOM 0 H GLY A 29 55.130 -17.205 4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.852 -18.050 6.592 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.535 -19.434 5.761 1.00 0.00 H new ATOM 464 N GLY A 30 57.475 -16.505 4.673 1.00 0.00 N ATOM 465 CA GLY A 30 58.602 -15.638 4.355 1.00 0.00 C ATOM 466 C GLY A 30 59.955 -16.224 4.676 1.00 0.00 C ATOM 467 O GLY A 30 60.669 -16.699 3.792 1.00 0.00 O ATOM 0 H GLY A 30 56.592 -16.197 4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.568 -15.395 3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.488 -14.701 4.900 1.00 0.00 H new ATOM 471 N PRO A 31 60.325 -16.188 5.950 1.00 0.00 N ATOM 472 CA PRO A 31 61.603 -16.705 6.428 1.00 0.00 C ATOM 473 C PRO A 31 61.620 -18.230 6.491 1.00 0.00 C ATOM 474 O PRO A 31 61.704 -18.817 7.569 1.00 0.00 O ATOM 475 CB PRO A 31 61.708 -16.105 7.829 1.00 0.00 C ATOM 476 CG PRO A 31 60.293 -15.925 8.267 1.00 0.00 C ATOM 477 CD PRO A 31 59.500 -15.633 7.032 1.00 0.00 C ATOM 0 HA PRO A 31 62.432 -16.442 5.771 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.251 -16.766 8.504 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.243 -15.155 7.815 1.00 0.00 H new ATOM 0 HG2 PRO A 31 59.923 -16.823 8.762 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.210 -15.108 8.984 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.517 -16.102 7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.338 -14.563 6.904 1.00 0.00 H new ATOM 485 N SER A 32 61.539 -18.866 5.325 1.00 0.00 N ATOM 486 CA SER A 32 61.543 -20.325 5.248 1.00 0.00 C ATOM 487 C SER A 32 61.445 -20.804 3.801 1.00 0.00 C ATOM 488 O SER A 32 61.985 -21.854 3.451 1.00 0.00 O ATOM 489 CB SER A 32 60.383 -20.903 6.063 1.00 0.00 C ATOM 490 OG SER A 32 60.756 -22.119 6.688 1.00 0.00 O ATOM 0 H SER A 32 61.470 -18.396 4.422 1.00 0.00 H new ATOM 0 HA SER A 32 62.487 -20.677 5.663 1.00 0.00 H new ATOM 0 HB2 SER A 32 60.071 -20.183 6.819 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.526 -21.073 5.412 1.00 0.00 H new ATOM 0 HG SER A 32 59.999 -22.467 7.204 1.00 0.00 H new ATOM 496 N SER A 33 60.753 -20.034 2.965 1.00 0.00 N ATOM 497 CA SER A 33 60.586 -20.389 1.559 1.00 0.00 C ATOM 498 C SER A 33 61.709 -19.812 0.700 1.00 0.00 C ATOM 499 O SER A 33 61.543 -19.630 -0.507 1.00 0.00 O ATOM 500 CB SER A 33 59.231 -19.892 1.047 1.00 0.00 C ATOM 501 OG SER A 33 58.595 -20.878 0.252 1.00 0.00 O ATOM 0 H SER A 33 60.300 -19.162 3.237 1.00 0.00 H new ATOM 0 HA SER A 33 60.626 -21.476 1.483 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.592 -19.633 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.371 -18.983 0.462 1.00 0.00 H new ATOM 0 HG SER A 33 57.731 -20.538 -0.062 1.00 0.00 H new ATOM 507 N GLY A 34 62.852 -19.527 1.320 1.00 0.00 N ATOM 508 CA GLY A 34 63.978 -18.978 0.585 1.00 0.00 C ATOM 509 C GLY A 34 63.613 -17.734 -0.202 1.00 0.00 C ATOM 510 O GLY A 34 64.242 -17.423 -1.214 1.00 0.00 O ATOM 0 H GLY A 34 63.018 -19.666 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.780 -18.739 1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 34 64.364 -19.735 -0.098 1.00 0.00 H new ATOM 514 N ARG A 35 62.591 -17.021 0.262 1.00 0.00 N ATOM 515 CA ARG A 35 62.141 -15.805 -0.405 1.00 0.00 C ATOM 516 C ARG A 35 62.610 -14.565 0.353 1.00 0.00 C ATOM 517 O ARG A 35 62.484 -14.496 1.576 1.00 0.00 O ATOM 518 CB ARG A 35 60.615 -15.800 -0.521 1.00 0.00 C ATOM 519 CG ARG A 35 60.108 -15.411 -1.900 1.00 0.00 C ATOM 520 CD ARG A 35 60.417 -16.485 -2.929 1.00 0.00 C ATOM 521 NE ARG A 35 61.649 -16.206 -3.662 1.00 0.00 N ATOM 522 CZ ARG A 35 62.327 -17.123 -4.350 1.00 0.00 C ATOM 523 NH1 ARG A 35 61.895 -18.377 -4.402 1.00 0.00 N ATOM 524 NH2 ARG A 35 63.439 -16.784 -4.988 1.00 0.00 N ATOM 0 H ARG A 35 62.059 -17.265 1.097 1.00 0.00 H new ATOM 0 HA ARG A 35 62.575 -15.784 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 35 60.237 -16.791 -0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 35 60.206 -15.108 0.215 1.00 0.00 H new ATOM 0 HG2 ARG A 35 59.032 -15.243 -1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 35 60.566 -14.470 -2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 35 60.503 -17.450 -2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 35 59.587 -16.563 -3.632 1.00 0.00 H new ATOM 0 HE ARG A 35 62.012 -15.253 -3.646 1.00 0.00 H new ATOM 0 HH11 ARG A 35 61.040 -18.642 -3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 35 62.418 -19.075 -4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 35 63.775 -15.821 -4.952 1.00 0.00 H new ATOM 0 HH22 ARG A 35 63.959 -17.486 -5.515 1.00 0.00 H new ATOM 538 N PRO A 36 63.155 -13.562 -0.360 1.00 0.00 N ATOM 539 CA PRO A 36 63.637 -12.323 0.260 1.00 0.00 C ATOM 540 C PRO A 36 62.487 -11.402 0.663 1.00 0.00 C ATOM 541 O PRO A 36 61.850 -10.785 -0.189 1.00 0.00 O ATOM 542 CB PRO A 36 64.467 -11.683 -0.849 1.00 0.00 C ATOM 543 CG PRO A 36 63.818 -12.150 -2.102 1.00 0.00 C ATOM 544 CD PRO A 36 63.343 -13.550 -1.824 1.00 0.00 C ATOM 0 HA PRO A 36 64.194 -12.507 1.178 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.458 -10.595 -0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.510 -11.997 -0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 36 62.985 -11.502 -2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 36 64.521 -12.134 -2.935 1.00 0.00 H new ATOM 0 HD2 PRO A 36 62.415 -13.771 -2.350 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.074 -14.293 -2.141 1.00 0.00 H new