USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 196 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 13 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.33! K(o=-1.3!,f=-0.014) USER MOD Single : A 20 HIS : no HE2:sc= 1.22 K(o=1.2,f=-4.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 78:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.600 -9.372 9.122 1.00 0.00 N ATOM 108 CA ALA A 8 2.918 -9.807 9.572 1.00 0.00 C ATOM 109 C ALA A 8 3.995 -9.197 8.694 1.00 0.00 C ATOM 110 O ALA A 8 5.032 -8.741 9.184 1.00 0.00 O ATOM 111 CB ALA A 8 3.020 -11.327 9.544 1.00 0.00 C ATOM 0 HA ALA A 8 3.062 -9.470 10.599 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.010 -11.632 9.883 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.264 -11.755 10.202 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.859 -11.684 8.527 1.00 0.00 H new ATOM 117 N ASP A 9 3.732 -9.177 7.388 1.00 0.00 N ATOM 118 CA ASP A 9 4.664 -8.617 6.415 1.00 0.00 C ATOM 119 C ASP A 9 4.898 -7.147 6.712 1.00 0.00 C ATOM 120 O ASP A 9 6.017 -6.655 6.631 1.00 0.00 O ATOM 121 CB ASP A 9 4.125 -8.778 4.990 1.00 0.00 C ATOM 122 CG ASP A 9 3.775 -10.212 4.653 1.00 0.00 C ATOM 123 OD1 ASP A 9 4.652 -10.949 4.159 1.00 0.00 O ATOM 124 OD2 ASP A 9 2.609 -10.610 4.882 1.00 0.00 O ATOM 0 H ASP A 9 2.874 -9.546 6.979 1.00 0.00 H new ATOM 0 HA ASP A 9 5.607 -9.158 6.491 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.239 -8.155 4.869 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.870 -8.415 4.282 1.00 0.00 H new ATOM 129 N ALA A 10 3.823 -6.458 7.068 1.00 0.00 N ATOM 130 CA ALA A 10 3.885 -5.031 7.416 1.00 0.00 C ATOM 131 C ALA A 10 4.895 -4.756 8.531 1.00 0.00 C ATOM 132 O ALA A 10 5.621 -3.769 8.486 1.00 0.00 O ATOM 133 CB ALA A 10 2.505 -4.506 7.822 1.00 0.00 C ATOM 0 H ALA A 10 2.888 -6.861 7.126 1.00 0.00 H new ATOM 0 HA ALA A 10 4.219 -4.503 6.523 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.578 -3.448 8.075 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.809 -4.634 6.993 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.145 -5.062 8.688 1.00 0.00 H new ATOM 139 N GLU A 11 4.969 -5.652 9.509 1.00 0.00 N ATOM 140 CA GLU A 11 5.862 -5.456 10.650 1.00 0.00 C ATOM 141 C GLU A 11 7.307 -5.714 10.261 1.00 0.00 C ATOM 142 O GLU A 11 8.198 -4.927 10.584 1.00 0.00 O ATOM 143 CB GLU A 11 5.455 -6.343 11.830 1.00 0.00 C ATOM 144 CG GLU A 11 4.111 -5.970 12.430 1.00 0.00 C ATOM 145 CD GLU A 11 4.088 -4.546 12.944 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.531 -4.318 14.090 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.634 -3.646 12.209 1.00 0.00 O ATOM 0 H GLU A 11 4.427 -6.515 9.537 1.00 0.00 H new ATOM 0 HA GLU A 11 5.774 -4.416 10.963 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.421 -7.381 11.500 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.220 -6.279 12.604 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.332 -6.095 11.678 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.878 -6.653 13.247 1.00 0.00 H new ATOM 154 N LEU A 12 7.536 -6.810 9.549 1.00 0.00 N ATOM 155 CA LEU A 12 8.883 -7.136 9.085 1.00 0.00 C ATOM 156 C LEU A 12 9.390 -6.074 8.105 1.00 0.00 C ATOM 157 O LEU A 12 10.597 -5.848 7.988 1.00 0.00 O ATOM 158 CB LEU A 12 8.957 -8.569 8.480 1.00 0.00 C ATOM 159 CG LEU A 12 8.095 -8.879 7.235 1.00 0.00 C ATOM 160 CD1 LEU A 12 8.747 -8.374 5.959 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.824 -10.372 7.141 1.00 0.00 C ATOM 0 H LEU A 12 6.817 -7.483 9.281 1.00 0.00 H new ATOM 0 HA LEU A 12 9.545 -7.132 9.951 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.997 -8.769 8.224 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.680 -9.276 9.262 1.00 0.00 H new ATOM 0 HG LEU A 12 7.147 -8.353 7.348 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.110 -8.611 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.882 -7.294 6.022 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.717 -8.854 5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.216 -10.577 6.260 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.769 -10.909 7.062 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.292 -10.702 8.033 1.00 0.00 H new ATOM 173 N GLN A 13 8.455 -5.417 7.422 1.00 0.00 N ATOM 174 CA GLN A 13 8.792 -4.340 6.492 1.00 0.00 C ATOM 175 C GLN A 13 9.226 -3.102 7.273 1.00 0.00 C ATOM 176 O GLN A 13 10.177 -2.415 6.896 1.00 0.00 O ATOM 177 CB GLN A 13 7.598 -4.001 5.582 1.00 0.00 C ATOM 178 CG GLN A 13 7.907 -2.965 4.513 1.00 0.00 C ATOM 179 CD GLN A 13 6.693 -2.616 3.676 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.556 -2.661 4.154 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.920 -2.272 2.422 1.00 0.00 N ATOM 0 H GLN A 13 7.456 -5.612 7.495 1.00 0.00 H new ATOM 0 HA GLN A 13 9.614 -4.675 5.859 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.253 -4.915 5.098 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.777 -3.637 6.199 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.290 -2.061 4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.696 -3.342 3.863 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.875 -2.247 2.065 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.140 -2.031 1.810 1.00 0.00 H new ATOM 190 N ARG A 14 8.534 -2.841 8.380 1.00 0.00 N ATOM 191 CA ARG A 14 8.856 -1.704 9.241 1.00 0.00 C ATOM 192 C ARG A 14 10.230 -1.893 9.856 1.00 0.00 C ATOM 193 O ARG A 14 11.051 -0.973 9.866 1.00 0.00 O ATOM 194 CB ARG A 14 7.808 -1.541 10.349 1.00 0.00 C ATOM 195 CG ARG A 14 6.427 -1.162 9.845 1.00 0.00 C ATOM 196 CD ARG A 14 5.394 -1.237 10.957 1.00 0.00 C ATOM 197 NE ARG A 14 5.725 -0.362 12.083 1.00 0.00 N ATOM 198 CZ ARG A 14 5.114 -0.400 13.267 1.00 0.00 C ATOM 199 NH1 ARG A 14 4.174 -1.306 13.504 1.00 0.00 N ATOM 200 NH2 ARG A 14 5.464 0.452 14.225 1.00 0.00 N ATOM 0 H ARG A 14 7.746 -3.402 8.703 1.00 0.00 H new ATOM 0 HA ARG A 14 8.854 -0.801 8.630 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.736 -2.475 10.906 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.150 -0.778 11.048 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.451 -0.152 9.436 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.139 -1.828 9.032 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.417 -0.962 10.561 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.317 -2.266 11.309 1.00 0.00 H new ATOM 0 HE ARG A 14 6.471 0.321 11.953 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.917 -1.976 12.779 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.708 -1.332 14.411 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.201 1.136 14.055 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.996 0.422 15.131 1.00 0.00 H new ATOM 214 N LEU A 15 10.484 -3.104 10.344 1.00 0.00 N ATOM 215 CA LEU A 15 11.763 -3.445 10.954 1.00 0.00 C ATOM 216 C LEU A 15 12.888 -3.346 9.930 1.00 0.00 C ATOM 217 O LEU A 15 14.030 -3.041 10.270 1.00 0.00 O ATOM 218 CB LEU A 15 11.710 -4.861 11.543 1.00 0.00 C ATOM 219 CG LEU A 15 12.991 -5.354 12.221 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.327 -4.496 13.433 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.854 -6.816 12.620 1.00 0.00 C ATOM 0 H LEU A 15 9.813 -3.872 10.328 1.00 0.00 H new ATOM 0 HA LEU A 15 11.961 -2.735 11.757 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.899 -4.900 12.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.455 -5.556 10.743 1.00 0.00 H new ATOM 0 HG LEU A 15 13.810 -5.267 11.507 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.241 -4.865 13.898 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.472 -3.463 13.118 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.509 -4.545 14.151 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.774 -7.150 13.100 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.021 -6.927 13.314 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.669 -7.420 11.732 1.00 0.00 H new ATOM 233 N LYS A 16 12.552 -3.594 8.672 1.00 0.00 N ATOM 234 CA LYS A 16 13.531 -3.526 7.592 1.00 0.00 C ATOM 235 C LYS A 16 13.964 -2.078 7.371 1.00 0.00 C ATOM 236 O LYS A 16 15.143 -1.792 7.152 1.00 0.00 O ATOM 237 CB LYS A 16 12.963 -4.131 6.298 1.00 0.00 C ATOM 238 CG LYS A 16 13.978 -4.268 5.181 1.00 0.00 C ATOM 239 CD LYS A 16 13.391 -5.011 3.999 1.00 0.00 C ATOM 240 CE LYS A 16 14.422 -5.220 2.907 1.00 0.00 C ATOM 241 NZ LYS A 16 13.874 -6.005 1.777 1.00 0.00 N ATOM 0 H LYS A 16 11.610 -3.844 8.372 1.00 0.00 H new ATOM 0 HA LYS A 16 14.405 -4.112 7.876 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.549 -5.114 6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.138 -3.509 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.311 -3.279 4.864 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.857 -4.798 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.008 -5.977 4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.545 -4.452 3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.768 -4.252 2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.290 -5.734 3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.608 -6.127 1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.567 -6.938 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.061 -5.502 1.367 1.00 0.00 H new ATOM 255 N ASN A 17 13.004 -1.166 7.433 1.00 0.00 N ATOM 256 CA ASN A 17 13.305 0.257 7.310 1.00 0.00 C ATOM 257 C ASN A 17 14.118 0.724 8.503 1.00 0.00 C ATOM 258 O ASN A 17 15.122 1.415 8.346 1.00 0.00 O ATOM 259 CB ASN A 17 12.023 1.099 7.186 1.00 0.00 C ATOM 260 CG ASN A 17 11.273 0.864 5.883 1.00 0.00 C ATOM 261 OD1 ASN A 17 10.049 0.977 5.831 1.00 0.00 O ATOM 262 ND2 ASN A 17 11.997 0.543 4.821 1.00 0.00 N ATOM 0 H ASN A 17 12.016 -1.382 7.567 1.00 0.00 H new ATOM 0 HA ASN A 17 13.886 0.395 6.398 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.364 0.870 8.023 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.281 2.155 7.263 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.541 0.381 3.923 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.010 0.458 4.901 1.00 0.00 H new ATOM 269 N GLU A 18 13.695 0.315 9.696 1.00 0.00 N ATOM 270 CA GLU A 18 14.388 0.676 10.930 1.00 0.00 C ATOM 271 C GLU A 18 15.817 0.151 10.932 1.00 0.00 C ATOM 272 O GLU A 18 16.732 0.814 11.424 1.00 0.00 O ATOM 273 CB GLU A 18 13.644 0.126 12.136 1.00 0.00 C ATOM 274 CG GLU A 18 12.259 0.700 12.318 1.00 0.00 C ATOM 275 CD GLU A 18 11.524 0.048 13.456 1.00 0.00 C ATOM 276 OE1 GLU A 18 10.647 -0.796 13.197 1.00 0.00 O ATOM 277 OE2 GLU A 18 11.826 0.365 14.624 1.00 0.00 O ATOM 0 H GLU A 18 12.871 -0.270 9.835 1.00 0.00 H new ATOM 0 HA GLU A 18 14.417 1.764 10.987 1.00 0.00 H new ATOM 0 HB2 GLU A 18 13.567 -0.957 12.040 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.230 0.326 13.033 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.332 1.772 12.501 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.689 0.571 11.398 1.00 0.00 H new ATOM 284 N ARG A 19 16.003 -1.042 10.383 1.00 0.00 N ATOM 285 CA ARG A 19 17.328 -1.660 10.310 1.00 0.00 C ATOM 286 C ARG A 19 18.293 -0.763 9.541 1.00 0.00 C ATOM 287 O ARG A 19 19.395 -0.471 10.012 1.00 0.00 O ATOM 288 CB ARG A 19 17.259 -3.047 9.644 1.00 0.00 C ATOM 289 CG ARG A 19 18.599 -3.766 9.573 1.00 0.00 C ATOM 290 CD ARG A 19 19.117 -4.112 10.958 1.00 0.00 C ATOM 291 NE ARG A 19 20.433 -4.744 10.905 1.00 0.00 N ATOM 292 CZ ARG A 19 20.981 -5.431 11.911 1.00 0.00 C ATOM 293 NH1 ARG A 19 20.298 -5.632 13.040 1.00 0.00 N ATOM 294 NH2 ARG A 19 22.202 -5.928 11.783 1.00 0.00 N ATOM 0 H ARG A 19 15.254 -1.605 9.980 1.00 0.00 H new ATOM 0 HA ARG A 19 17.693 -1.786 11.329 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.553 -3.669 10.195 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.864 -2.935 8.634 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.494 -4.677 8.984 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.325 -3.136 9.058 1.00 0.00 H new ATOM 0 HD2 ARG A 19 19.173 -3.206 11.561 1.00 0.00 H new ATOM 0 HD3 ARG A 19 18.413 -4.781 11.452 1.00 0.00 H new ATOM 0 HE ARG A 19 20.969 -4.655 10.042 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.353 -5.260 13.137 1.00 0.00 H new ATOM 0 HH12 ARG A 19 20.721 -6.157 13.805 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.722 -5.786 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 19 22.622 -6.453 12.550 1.00 0.00 H new ATOM 308 N HIS A 20 17.865 -0.313 8.372 1.00 0.00 N ATOM 309 CA HIS A 20 18.704 0.544 7.537 1.00 0.00 C ATOM 310 C HIS A 20 18.804 1.938 8.133 1.00 0.00 C ATOM 311 O HIS A 20 19.841 2.580 8.042 1.00 0.00 O ATOM 312 CB HIS A 20 18.168 0.638 6.097 1.00 0.00 C ATOM 313 CG HIS A 20 19.164 1.199 5.118 1.00 0.00 C ATOM 314 ND1 HIS A 20 19.495 2.541 5.044 1.00 0.00 N ATOM 315 CD2 HIS A 20 19.913 0.583 4.177 1.00 0.00 C ATOM 316 CE1 HIS A 20 20.397 2.720 4.103 1.00 0.00 C ATOM 317 NE2 HIS A 20 20.671 1.549 3.558 1.00 0.00 N ATOM 0 H HIS A 20 16.948 -0.523 7.978 1.00 0.00 H new ATOM 0 HA HIS A 20 19.695 0.090 7.504 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.865 -0.355 5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.274 1.262 6.091 1.00 0.00 H new ATOM 0 HD1 HIS A 20 19.100 3.278 5.629 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.916 -0.473 3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 20 20.839 3.665 3.824 1.00 0.00 H new ATOM 325 N GLU A 21 17.730 2.376 8.776 1.00 0.00 N ATOM 326 CA GLU A 21 17.668 3.724 9.346 1.00 0.00 C ATOM 327 C GLU A 21 18.664 3.873 10.477 1.00 0.00 C ATOM 328 O GLU A 21 19.372 4.880 10.572 1.00 0.00 O ATOM 329 CB GLU A 21 16.251 4.055 9.841 1.00 0.00 C ATOM 330 CG GLU A 21 16.128 5.435 10.464 1.00 0.00 C ATOM 331 CD GLU A 21 14.697 5.817 10.739 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.145 5.387 11.771 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.108 6.550 9.916 1.00 0.00 O ATOM 0 H GLU A 21 16.887 1.820 8.918 1.00 0.00 H new ATOM 0 HA GLU A 21 17.926 4.429 8.556 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.557 3.981 9.004 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.948 3.307 10.574 1.00 0.00 H new ATOM 0 HG2 GLU A 21 16.693 5.462 11.396 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.576 6.172 9.798 1.00 0.00 H new ATOM 340 N GLU A 22 18.728 2.872 11.328 1.00 0.00 N ATOM 341 CA GLU A 22 19.650 2.903 12.442 1.00 0.00 C ATOM 342 C GLU A 22 21.092 2.848 11.947 1.00 0.00 C ATOM 343 O GLU A 22 21.900 3.714 12.284 1.00 0.00 O ATOM 344 CB GLU A 22 19.379 1.762 13.436 1.00 0.00 C ATOM 345 CG GLU A 22 20.306 1.779 14.639 1.00 0.00 C ATOM 346 CD GLU A 22 20.118 0.586 15.535 1.00 0.00 C ATOM 347 OE1 GLU A 22 20.681 -0.483 15.230 1.00 0.00 O ATOM 348 OE2 GLU A 22 19.417 0.707 16.557 1.00 0.00 O ATOM 0 H GLU A 22 18.155 2.030 11.270 1.00 0.00 H new ATOM 0 HA GLU A 22 19.495 3.844 12.969 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.347 1.827 13.781 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.483 0.808 12.920 1.00 0.00 H new ATOM 0 HG2 GLU A 22 21.340 1.810 14.295 1.00 0.00 H new ATOM 0 HG3 GLU A 22 20.133 2.690 15.213 1.00 0.00 H new ATOM 355 N ALA A 23 21.407 1.839 11.129 1.00 0.00 N ATOM 356 CA ALA A 23 22.773 1.646 10.621 1.00 0.00 C ATOM 357 C ALA A 23 23.304 2.849 9.839 1.00 0.00 C ATOM 358 O ALA A 23 24.502 3.150 9.907 1.00 0.00 O ATOM 359 CB ALA A 23 22.863 0.383 9.767 1.00 0.00 C ATOM 0 H ALA A 23 20.737 1.143 10.803 1.00 0.00 H new ATOM 0 HA ALA A 23 23.408 1.536 11.500 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.883 0.262 9.403 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.587 -0.483 10.368 1.00 0.00 H new ATOM 0 HB3 ALA A 23 22.183 0.468 8.919 1.00 0.00 H new ATOM 365 N GLU A 24 22.430 3.552 9.118 1.00 0.00 N ATOM 366 CA GLU A 24 22.884 4.684 8.317 1.00 0.00 C ATOM 367 C GLU A 24 23.186 5.876 9.215 1.00 0.00 C ATOM 368 O GLU A 24 24.148 6.610 8.988 1.00 0.00 O ATOM 369 CB GLU A 24 21.874 5.051 7.211 1.00 0.00 C ATOM 370 CG GLU A 24 20.515 5.517 7.710 1.00 0.00 C ATOM 371 CD GLU A 24 19.544 5.788 6.580 1.00 0.00 C ATOM 372 OE1 GLU A 24 18.784 4.867 6.199 1.00 0.00 O ATOM 373 OE2 GLU A 24 19.538 6.922 6.055 1.00 0.00 O ATOM 0 H GLU A 24 21.429 3.363 9.073 1.00 0.00 H new ATOM 0 HA GLU A 24 23.804 4.390 7.812 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.306 5.837 6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.730 4.182 6.569 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.095 4.759 8.372 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.640 6.423 8.302 1.00 0.00 H new ATOM 380 N LEU A 25 22.364 6.055 10.244 1.00 0.00 N ATOM 381 CA LEU A 25 22.579 7.108 11.220 1.00 0.00 C ATOM 382 C LEU A 25 23.867 6.838 11.994 1.00 0.00 C ATOM 383 O LEU A 25 24.697 7.723 12.174 1.00 0.00 O ATOM 384 CB LEU A 25 21.390 7.184 12.182 1.00 0.00 C ATOM 385 CG LEU A 25 21.437 8.307 13.216 1.00 0.00 C ATOM 386 CD1 LEU A 25 21.377 9.665 12.534 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.304 8.156 14.216 1.00 0.00 C ATOM 0 H LEU A 25 21.540 5.480 10.421 1.00 0.00 H new ATOM 0 HA LEU A 25 22.670 8.063 10.702 1.00 0.00 H new ATOM 0 HB2 LEU A 25 20.479 7.296 11.594 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.314 6.234 12.710 1.00 0.00 H new ATOM 0 HG LEU A 25 22.381 8.240 13.756 1.00 0.00 H new ATOM 0 HD11 LEU A 25 21.412 10.452 13.287 1.00 0.00 H new ATOM 0 HD12 LEU A 25 22.226 9.771 11.859 1.00 0.00 H new ATOM 0 HD13 LEU A 25 20.450 9.746 11.966 1.00 0.00 H new ATOM 0 HD21 LEU A 25 20.352 8.964 14.946 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.349 8.196 13.692 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.396 7.199 14.729 1.00 0.00 H new ATOM 399 N GLU A 26 24.001 5.603 12.458 1.00 0.00 N ATOM 400 CA GLU A 26 25.210 5.164 13.168 1.00 0.00 C ATOM 401 C GLU A 26 26.468 5.450 12.339 1.00 0.00 C ATOM 402 O GLU A 26 27.480 5.921 12.866 1.00 0.00 O ATOM 403 CB GLU A 26 25.145 3.676 13.536 1.00 0.00 C ATOM 404 CG GLU A 26 24.074 3.336 14.561 1.00 0.00 C ATOM 405 CD GLU A 26 24.258 1.961 15.157 1.00 0.00 C ATOM 406 OE1 GLU A 26 24.016 0.959 14.459 1.00 0.00 O ATOM 407 OE2 GLU A 26 24.639 1.878 16.342 1.00 0.00 O ATOM 0 H GLU A 26 23.288 4.880 12.358 1.00 0.00 H new ATOM 0 HA GLU A 26 25.263 5.736 14.094 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.963 3.096 12.631 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.115 3.366 13.924 1.00 0.00 H new ATOM 0 HG2 GLU A 26 24.090 4.079 15.358 1.00 0.00 H new ATOM 0 HG3 GLU A 26 23.093 3.396 14.090 1.00 0.00 H new ATOM 414 N ARG A 27 26.384 5.195 11.035 1.00 0.00 N ATOM 415 CA ARG A 27 27.508 5.444 10.118 1.00 0.00 C ATOM 416 C ARG A 27 27.761 6.948 9.985 1.00 0.00 C ATOM 417 O ARG A 27 28.884 7.385 9.729 1.00 0.00 O ATOM 418 CB ARG A 27 27.222 4.854 8.729 1.00 0.00 C ATOM 419 CG ARG A 27 28.402 4.934 7.771 1.00 0.00 C ATOM 420 CD ARG A 27 27.938 4.908 6.329 1.00 0.00 C ATOM 421 NE ARG A 27 27.201 6.128 5.981 1.00 0.00 N ATOM 422 CZ ARG A 27 26.145 6.176 5.169 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.693 5.070 4.586 1.00 0.00 N ATOM 424 NH2 ARG A 27 25.548 7.332 4.936 1.00 0.00 N ATOM 0 H ARG A 27 25.551 4.816 10.584 1.00 0.00 H new ATOM 0 HA ARG A 27 28.392 4.960 10.533 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.928 3.810 8.842 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.374 5.379 8.290 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.965 5.848 7.958 1.00 0.00 H new ATOM 0 HG3 ARG A 27 29.079 4.100 7.953 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.800 4.801 5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.302 4.038 6.166 1.00 0.00 H new ATOM 0 HE ARG A 27 27.521 7.005 6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.155 4.177 4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.884 5.114 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.896 8.184 5.377 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.740 7.373 4.315 1.00 0.00 H new ATOM 438 N LEU A 28 26.715 7.726 10.199 1.00 0.00 N ATOM 439 CA LEU A 28 26.789 9.179 10.076 1.00 0.00 C ATOM 440 C LEU A 28 27.422 9.769 11.331 1.00 0.00 C ATOM 441 O LEU A 28 28.110 10.794 11.280 1.00 0.00 O ATOM 442 CB LEU A 28 25.385 9.779 9.839 1.00 0.00 C ATOM 443 CG LEU A 28 25.320 11.297 9.658 1.00 0.00 C ATOM 444 CD1 LEU A 28 26.119 11.733 8.440 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.875 11.752 9.540 1.00 0.00 C ATOM 0 H LEU A 28 25.794 7.376 10.462 1.00 0.00 H new ATOM 0 HA LEU A 28 27.410 9.430 9.216 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.957 9.310 8.953 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.750 9.507 10.682 1.00 0.00 H new ATOM 0 HG LEU A 28 25.763 11.766 10.537 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.057 12.816 8.333 1.00 0.00 H new ATOM 0 HD12 LEU A 28 27.161 11.440 8.565 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.712 11.256 7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.844 12.834 9.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.411 11.271 8.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.332 11.478 10.445 1.00 0.00 H new ATOM 457 N LYS A 29 27.192 9.107 12.456 1.00 0.00 N ATOM 458 CA LYS A 29 27.767 9.522 13.727 1.00 0.00 C ATOM 459 C LYS A 29 29.276 9.342 13.690 1.00 0.00 C ATOM 460 O LYS A 29 30.031 10.222 14.113 1.00 0.00 O ATOM 461 CB LYS A 29 27.175 8.707 14.880 1.00 0.00 C ATOM 462 CG LYS A 29 25.662 8.804 15.005 1.00 0.00 C ATOM 463 CD LYS A 29 25.212 10.217 15.336 1.00 0.00 C ATOM 464 CE LYS A 29 23.705 10.283 15.514 1.00 0.00 C ATOM 465 NZ LYS A 29 23.245 11.646 15.861 1.00 0.00 N ATOM 0 H LYS A 29 26.606 8.274 12.514 1.00 0.00 H new ATOM 0 HA LYS A 29 27.530 10.573 13.889 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.450 7.661 14.748 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.627 9.040 15.814 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.199 8.485 14.071 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.317 8.121 15.782 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.704 10.555 16.248 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.517 10.895 14.539 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.217 9.959 14.595 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.402 9.588 16.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 22.211 11.645 15.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.690 11.946 16.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.511 12.306 15.102 1.00 0.00 H new ATOM 479 N SER A 30 29.708 8.199 13.169 1.00 0.00 N ATOM 480 CA SER A 30 31.121 7.901 13.034 1.00 0.00 C ATOM 481 C SER A 30 31.774 8.883 12.069 1.00 0.00 C ATOM 482 O SER A 30 32.901 9.319 12.281 1.00 0.00 O ATOM 483 CB SER A 30 31.299 6.469 12.537 1.00 0.00 C ATOM 484 OG SER A 30 30.611 5.556 13.381 1.00 0.00 O ATOM 0 H SER A 30 29.090 7.461 12.832 1.00 0.00 H new ATOM 0 HA SER A 30 31.603 8.000 14.007 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.924 6.383 11.517 1.00 0.00 H new ATOM 0 HB3 SER A 30 32.359 6.218 12.508 1.00 0.00 H new ATOM 0 HG SER A 30 29.653 5.580 13.176 1.00 0.00 H new ATOM 490 N GLU A 31 31.039 9.238 11.017 1.00 0.00 N ATOM 491 CA GLU A 31 31.515 10.196 10.026 1.00 0.00 C ATOM 492 C GLU A 31 31.861 11.523 10.704 1.00 0.00 C ATOM 493 O GLU A 31 32.894 12.132 10.415 1.00 0.00 O ATOM 494 CB GLU A 31 30.443 10.411 8.954 1.00 0.00 C ATOM 495 CG GLU A 31 30.888 11.279 7.791 1.00 0.00 C ATOM 496 CD GLU A 31 32.018 10.660 7.002 1.00 0.00 C ATOM 497 OE1 GLU A 31 31.756 9.721 6.219 1.00 0.00 O ATOM 498 OE2 GLU A 31 33.173 11.112 7.144 1.00 0.00 O ATOM 0 H GLU A 31 30.105 8.873 10.830 1.00 0.00 H new ATOM 0 HA GLU A 31 32.414 9.802 9.551 1.00 0.00 H new ATOM 0 HB2 GLU A 31 30.131 9.440 8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 31 29.568 10.866 9.418 1.00 0.00 H new ATOM 0 HG2 GLU A 31 30.041 11.454 7.128 1.00 0.00 H new ATOM 0 HG3 GLU A 31 31.204 12.252 8.168 1.00 0.00 H new