USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 121 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 Set 1.1: A 21 GLN : amide:sc= -0.583 X(o=-0.55,f=-0.088) USER MOD Set 1.2: A 25 ASN : amide:sc= 0.037 X(o=-0.55,f=-0.088) USER MOD Set 2.1: A 22 GLN : amide:sc= -2.11! K(o=-3.9!,f=1.3) USER MOD Set 2.2: A 26 ASN : amide:sc= -1.78! K(o=-3.9!,f=1.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 8 -6.646 10.334 0.636 1.00 0.00 N ATOM 118 CA ARG A 8 -5.598 11.238 0.192 1.00 0.00 C ATOM 119 C ARG A 8 -4.531 11.387 1.277 1.00 0.00 C ATOM 120 O ARG A 8 -3.421 10.876 1.138 1.00 0.00 O ATOM 121 CB ARG A 8 -6.167 12.617 -0.148 1.00 0.00 C ATOM 122 CG ARG A 8 -6.497 12.721 -1.639 1.00 0.00 C ATOM 123 CD ARG A 8 -5.670 13.822 -2.306 1.00 0.00 C ATOM 124 NE ARG A 8 -6.509 15.020 -2.531 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.125 16.082 -3.252 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.912 16.101 -3.822 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.952 17.125 -3.402 1.00 0.00 N ATOM 0 HA ARG A 8 -5.151 10.811 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.066 12.799 0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.447 13.389 0.124 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.299 11.766 -2.127 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.559 12.930 -1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.817 14.078 -1.678 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.271 13.464 -3.255 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.438 15.038 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.282 15.307 -3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.619 16.909 -4.371 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.875 17.111 -2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.659 17.933 -3.951 1.00 0.00 H new ATOM 138 N LYS A 9 -4.903 12.091 2.336 1.00 0.00 N ATOM 139 CA LYS A 9 -3.993 12.315 3.446 1.00 0.00 C ATOM 140 C LYS A 9 -3.208 11.031 3.722 1.00 0.00 C ATOM 141 O LYS A 9 -1.988 11.067 3.874 1.00 0.00 O ATOM 142 CB LYS A 9 -4.751 12.847 4.664 1.00 0.00 C ATOM 143 CG LYS A 9 -3.991 13.999 5.323 1.00 0.00 C ATOM 144 CD LYS A 9 -3.910 15.208 4.389 1.00 0.00 C ATOM 145 CE LYS A 9 -2.528 15.862 4.457 1.00 0.00 C ATOM 146 NZ LYS A 9 -2.646 17.284 4.849 1.00 0.00 N ATOM 0 H LYS A 9 -5.824 12.514 2.449 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.266 13.086 3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.741 13.187 4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.897 12.043 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.488 14.284 6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.986 13.672 5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.119 14.896 3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.674 15.935 4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.903 15.331 5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.035 15.786 3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.699 17.712 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.225 17.790 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.097 17.350 5.784 1.00 0.00 H new ATOM 175 N ILE A 11 -2.194 8.649 1.908 1.00 0.00 N ATOM 176 CA ILE A 11 -1.065 8.516 1.004 1.00 0.00 C ATOM 177 C ILE A 11 -0.076 9.656 1.260 1.00 0.00 C ATOM 178 O ILE A 11 0.478 9.767 2.353 1.00 0.00 O ATOM 179 CB ILE A 11 -1.546 8.434 -0.447 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.639 7.375 -0.602 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.373 8.193 -1.400 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.611 7.752 -1.721 1.00 0.00 C ATOM 0 HA ILE A 11 -0.534 7.583 1.193 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.987 9.393 -0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.185 6.408 -0.820 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.183 7.268 0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.742 8.139 -2.424 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.340 9.013 -1.314 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.119 7.255 -1.141 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.378 6.983 -1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.081 8.708 -1.488 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.068 7.834 -2.662 1.00 0.00 H new ATOM 193 N GLU A 12 0.117 10.471 0.234 1.00 0.00 N ATOM 194 CA GLU A 12 1.029 11.597 0.335 1.00 0.00 C ATOM 195 C GLU A 12 2.147 11.288 1.333 1.00 0.00 C ATOM 196 O GLU A 12 3.152 10.677 0.974 1.00 0.00 O ATOM 197 CB GLU A 12 0.283 12.875 0.726 1.00 0.00 C ATOM 198 CG GLU A 12 -0.570 13.390 -0.435 1.00 0.00 C ATOM 199 CD GLU A 12 -0.474 14.912 -0.552 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.560 15.570 0.507 1.00 0.00 O ATOM 201 OE2 GLU A 12 -0.317 15.384 -1.699 1.00 0.00 O ATOM 0 H GLU A 12 -0.343 10.374 -0.671 1.00 0.00 H new ATOM 0 HA GLU A 12 1.478 11.763 -0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.352 12.679 1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.999 13.641 1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.240 12.929 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.609 13.098 -0.285 1.00 0.00 H new ATOM 206 N ILE A 13 1.933 11.722 2.566 1.00 0.00 N ATOM 207 CA ILE A 13 2.910 11.499 3.619 1.00 0.00 C ATOM 208 C ILE A 13 3.530 10.110 3.446 1.00 0.00 C ATOM 209 O ILE A 13 4.733 9.987 3.229 1.00 0.00 O ATOM 210 CB ILE A 13 2.277 11.724 4.993 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.018 13.212 5.240 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.131 11.099 6.098 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.312 13.938 5.618 1.00 0.00 C ATOM 0 H ILE A 13 1.097 12.227 2.860 1.00 0.00 H new ATOM 0 HA ILE A 13 3.722 12.223 3.546 1.00 0.00 H new ATOM 0 HB ILE A 13 1.310 11.222 5.011 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.591 13.664 4.345 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.284 13.330 6.037 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.659 11.273 7.065 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.221 10.026 5.926 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.123 11.552 6.092 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.101 14.994 5.788 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.723 13.499 6.527 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.035 13.839 4.808 1.00 0.00 H new ATOM 224 N GLU A 14 2.678 9.101 3.551 1.00 0.00 N ATOM 225 CA GLU A 14 3.127 7.725 3.410 1.00 0.00 C ATOM 226 C GLU A 14 4.089 7.601 2.227 1.00 0.00 C ATOM 227 O GLU A 14 5.184 7.058 2.367 1.00 0.00 O ATOM 228 CB GLU A 14 1.940 6.774 3.253 1.00 0.00 C ATOM 229 CG GLU A 14 1.382 6.366 4.619 1.00 0.00 C ATOM 230 CD GLU A 14 0.495 5.124 4.499 1.00 0.00 C ATOM 231 OE1 GLU A 14 -0.249 5.052 3.497 1.00 0.00 O ATOM 232 OE2 GLU A 14 0.582 4.275 5.413 1.00 0.00 O ATOM 0 H GLU A 14 1.680 9.208 3.732 1.00 0.00 H new ATOM 0 HA GLU A 14 3.659 7.441 4.318 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.158 7.256 2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.251 5.886 2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.204 6.166 5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.806 7.189 5.042 1.00 0.00 H new ATOM 237 N LYS A 15 3.645 8.111 1.087 1.00 0.00 N ATOM 238 CA LYS A 15 4.453 8.063 -0.119 1.00 0.00 C ATOM 239 C LYS A 15 5.725 8.887 0.090 1.00 0.00 C ATOM 240 O LYS A 15 6.833 8.361 -0.011 1.00 0.00 O ATOM 241 CB LYS A 15 3.630 8.501 -1.333 1.00 0.00 C ATOM 242 CG LYS A 15 3.909 7.602 -2.539 1.00 0.00 C ATOM 243 CD LYS A 15 3.402 6.180 -2.291 1.00 0.00 C ATOM 244 CE LYS A 15 3.331 5.388 -3.598 1.00 0.00 C ATOM 245 NZ LYS A 15 2.568 4.134 -3.404 1.00 0.00 N ATOM 0 H LYS A 15 2.736 8.559 0.974 1.00 0.00 H new ATOM 0 HA LYS A 15 4.766 7.040 -0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.568 8.468 -1.088 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.867 9.535 -1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.426 8.015 -3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.980 7.580 -2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.063 5.672 -1.589 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.415 6.217 -1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.857 5.993 -4.371 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.338 5.158 -3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.530 3.609 -4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.036 3.551 -2.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.602 4.360 -3.094 1.00 0.00 H new ATOM 255 N GLN A 16 5.524 10.164 0.380 1.00 0.00 N ATOM 256 CA GLN A 16 6.642 11.065 0.604 1.00 0.00 C ATOM 257 C GLN A 16 7.751 10.352 1.380 1.00 0.00 C ATOM 258 O GLN A 16 8.895 10.303 0.930 1.00 0.00 O ATOM 259 CB GLN A 16 6.187 12.329 1.336 1.00 0.00 C ATOM 260 CG GLN A 16 6.764 13.583 0.676 1.00 0.00 C ATOM 261 CD GLN A 16 5.842 14.785 0.881 1.00 0.00 C ATOM 262 OE1 GLN A 16 5.969 15.544 1.827 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.908 14.917 -0.058 1.00 0.00 N ATOM 0 H GLN A 16 4.604 10.596 0.465 1.00 0.00 H new ATOM 0 HA GLN A 16 7.040 11.368 -0.365 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.098 12.382 1.336 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.503 12.284 2.378 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.747 13.799 1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.904 13.405 -0.390 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.857 14.246 -0.824 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.244 15.689 -0.011 1.00 0.00 H new ATOM 270 N GLU A 17 7.374 9.815 2.531 1.00 0.00 N ATOM 271 CA GLU A 17 8.323 9.107 3.373 1.00 0.00 C ATOM 272 C GLU A 17 8.696 7.765 2.739 1.00 0.00 C ATOM 273 O GLU A 17 9.875 7.435 2.622 1.00 0.00 O ATOM 274 CB GLU A 17 7.764 8.910 4.783 1.00 0.00 C ATOM 275 CG GLU A 17 8.672 9.561 5.829 1.00 0.00 C ATOM 276 CD GLU A 17 9.559 8.518 6.511 1.00 0.00 C ATOM 277 OE1 GLU A 17 8.980 7.586 7.111 1.00 0.00 O ATOM 278 OE2 GLU A 17 10.795 8.676 6.416 1.00 0.00 O ATOM 0 H GLU A 17 6.424 9.856 2.900 1.00 0.00 H new ATOM 0 HA GLU A 17 9.226 9.711 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.765 9.341 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.666 7.845 4.994 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.295 10.319 5.354 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.064 10.071 6.576 1.00 0.00 H new ATOM 283 N LYS A 18 7.668 7.026 2.348 1.00 0.00 N ATOM 284 CA LYS A 18 7.874 5.727 1.729 1.00 0.00 C ATOM 285 C LYS A 18 8.395 5.923 0.304 1.00 0.00 C ATOM 286 O LYS A 18 8.935 6.978 -0.024 1.00 0.00 O ATOM 287 CB LYS A 18 6.596 4.889 1.805 1.00 0.00 C ATOM 288 CG LYS A 18 6.085 4.798 3.245 1.00 0.00 C ATOM 289 CD LYS A 18 6.330 3.405 3.828 1.00 0.00 C ATOM 290 CE LYS A 18 5.436 3.154 5.044 1.00 0.00 C ATOM 291 NZ LYS A 18 6.257 2.841 6.234 1.00 0.00 N ATOM 0 H LYS A 18 6.691 7.301 2.448 1.00 0.00 H new ATOM 0 HA LYS A 18 8.632 5.162 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.828 5.331 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.790 3.888 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.585 5.546 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.019 5.025 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.136 2.649 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.377 3.306 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.822 4.033 5.239 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.754 2.329 4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.635 2.673 7.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.824 1.989 6.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.890 3.640 6.439 1.00 0.00 H new ATOM 301 N GLU A 19 8.216 4.889 -0.506 1.00 0.00 N ATOM 302 CA GLU A 19 8.662 4.933 -1.887 1.00 0.00 C ATOM 303 C GLU A 19 10.187 5.038 -1.949 1.00 0.00 C ATOM 304 O GLU A 19 10.860 4.103 -2.379 1.00 0.00 O ATOM 305 CB GLU A 19 8.002 6.091 -2.639 1.00 0.00 C ATOM 306 CG GLU A 19 6.632 5.679 -3.185 1.00 0.00 C ATOM 307 CD GLU A 19 6.274 6.490 -4.433 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.457 7.725 -4.380 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.825 5.855 -5.412 1.00 0.00 O ATOM 0 H GLU A 19 7.768 4.015 -0.231 1.00 0.00 H new ATOM 0 HA GLU A 19 8.361 4.006 -2.376 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.890 6.946 -1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.644 6.409 -3.460 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.637 4.616 -3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.871 5.828 -2.419 1.00 0.00 H new ATOM 314 N LYS A 20 10.688 6.186 -1.515 1.00 0.00 N ATOM 315 CA LYS A 20 12.121 6.425 -1.515 1.00 0.00 C ATOM 316 C LYS A 20 12.848 5.143 -1.108 1.00 0.00 C ATOM 317 O LYS A 20 13.592 4.567 -1.902 1.00 0.00 O ATOM 318 CB LYS A 20 12.463 7.632 -0.639 1.00 0.00 C ATOM 319 CG LYS A 20 13.826 8.214 -1.016 1.00 0.00 C ATOM 320 CD LYS A 20 14.961 7.430 -0.353 1.00 0.00 C ATOM 321 CE LYS A 20 15.490 6.338 -1.286 1.00 0.00 C ATOM 322 NZ LYS A 20 16.927 6.549 -1.567 1.00 0.00 N ATOM 0 H LYS A 20 10.127 6.961 -1.161 1.00 0.00 H new ATOM 0 HA LYS A 20 12.464 6.681 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.694 8.396 -0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.468 7.335 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.948 8.191 -2.099 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.876 9.259 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.770 8.110 -0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.605 6.980 0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.342 5.359 -0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.926 6.344 -2.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.270 5.800 -2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.060 7.475 -2.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.463 6.521 -0.676 1.00 0.00 H new ATOM 332 N GLN A 21 12.609 4.731 0.128 1.00 0.00 N ATOM 333 CA GLN A 21 13.232 3.528 0.651 1.00 0.00 C ATOM 334 C GLN A 21 12.725 2.297 -0.105 1.00 0.00 C ATOM 335 O GLN A 21 13.485 1.364 -0.358 1.00 0.00 O ATOM 336 CB GLN A 21 12.981 3.389 2.155 1.00 0.00 C ATOM 337 CG GLN A 21 14.065 4.109 2.959 1.00 0.00 C ATOM 338 CD GLN A 21 15.324 3.246 3.078 1.00 0.00 C ATOM 339 OE1 GLN A 21 15.482 2.456 3.995 1.00 0.00 O ATOM 340 NE2 GLN A 21 16.208 3.441 2.104 1.00 0.00 N ATOM 0 H GLN A 21 11.991 5.210 0.783 1.00 0.00 H new ATOM 0 HA GLN A 21 14.309 3.605 0.501 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.003 3.802 2.404 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.961 2.334 2.428 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.312 5.055 2.477 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.688 4.347 3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.013 4.118 1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 21 17.081 2.914 2.094 1.00 0.00 H new ATOM 347 N GLN A 22 11.445 2.336 -0.443 1.00 0.00 N ATOM 348 CA GLN A 22 10.828 1.235 -1.165 1.00 0.00 C ATOM 349 C GLN A 22 11.705 0.819 -2.348 1.00 0.00 C ATOM 350 O GLN A 22 12.716 1.460 -2.632 1.00 0.00 O ATOM 351 CB GLN A 22 9.419 1.607 -1.632 1.00 0.00 C ATOM 352 CG GLN A 22 8.440 0.458 -1.386 1.00 0.00 C ATOM 353 CD GLN A 22 8.455 0.030 0.083 1.00 0.00 C ATOM 354 OE1 GLN A 22 8.552 -1.141 0.415 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.352 1.040 0.943 1.00 0.00 N ATOM 0 H GLN A 22 10.818 3.112 -0.231 1.00 0.00 H new ATOM 0 HA GLN A 22 10.739 0.386 -0.487 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.080 2.498 -1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.437 1.854 -2.694 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.433 0.766 -1.668 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.703 -0.390 -2.018 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.274 1.997 0.599 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.351 0.857 1.947 1.00 0.00 H new ATOM 362 N ALA A 23 11.287 -0.252 -3.005 1.00 0.00 N ATOM 363 CA ALA A 23 12.022 -0.763 -4.150 1.00 0.00 C ATOM 364 C ALA A 23 13.322 -1.410 -3.669 1.00 0.00 C ATOM 365 O ALA A 23 13.512 -2.616 -3.821 1.00 0.00 O ATOM 366 CB ALA A 23 12.268 0.373 -5.146 1.00 0.00 C ATOM 0 H ALA A 23 10.448 -0.781 -2.767 1.00 0.00 H new ATOM 0 HA ALA A 23 11.445 -1.530 -4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.819 -0.009 -6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.312 0.778 -5.479 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.848 1.160 -4.664 1.00 0.00 H new ATOM 372 N GLU A 24 14.183 -0.580 -3.099 1.00 0.00 N ATOM 373 CA GLU A 24 15.460 -1.057 -2.596 1.00 0.00 C ATOM 374 C GLU A 24 15.267 -1.787 -1.265 1.00 0.00 C ATOM 375 O GLU A 24 16.209 -2.368 -0.729 1.00 0.00 O ATOM 376 CB GLU A 24 16.456 0.096 -2.449 1.00 0.00 C ATOM 377 CG GLU A 24 17.897 -0.409 -2.547 1.00 0.00 C ATOM 378 CD GLU A 24 18.182 -0.986 -3.935 1.00 0.00 C ATOM 379 OE1 GLU A 24 19.350 -1.220 -4.280 1.00 0.00 O ATOM 0 H GLU A 24 14.022 0.419 -2.974 1.00 0.00 H new ATOM 0 HA GLU A 24 15.873 -1.761 -3.318 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.274 0.840 -3.225 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.305 0.592 -1.490 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.588 0.409 -2.340 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.071 -1.173 -1.789 1.00 0.00 H new ATOM 386 N ASN A 25 14.039 -1.734 -0.771 1.00 0.00 N ATOM 387 CA ASN A 25 13.709 -2.384 0.487 1.00 0.00 C ATOM 388 C ASN A 25 12.751 -3.547 0.220 1.00 0.00 C ATOM 389 O ASN A 25 12.531 -4.386 1.091 1.00 0.00 O ATOM 390 CB ASN A 25 13.017 -1.411 1.444 1.00 0.00 C ATOM 391 CG ASN A 25 13.870 -1.169 2.691 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.942 -1.986 3.593 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.509 -0.003 2.691 1.00 0.00 N ATOM 0 H ASN A 25 13.260 -1.251 -1.219 1.00 0.00 H new ATOM 0 HA ASN A 25 14.637 -2.736 0.938 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.833 -0.465 0.936 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.046 -1.811 1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.103 0.253 3.479 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.405 0.636 1.903 1.00 0.00 H new ATOM 399 N ASN A 26 12.208 -3.558 -0.988 1.00 0.00 N ATOM 400 CA ASN A 26 11.278 -4.604 -1.381 1.00 0.00 C ATOM 401 C ASN A 26 12.049 -5.907 -1.603 1.00 0.00 C ATOM 402 O ASN A 26 11.694 -6.945 -1.046 1.00 0.00 O ATOM 403 CB ASN A 26 10.566 -4.247 -2.688 1.00 0.00 C ATOM 404 CG ASN A 26 9.192 -3.635 -2.413 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.226 -3.870 -3.120 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.156 -2.838 -1.348 1.00 0.00 N ATOM 0 H ASN A 26 12.394 -2.860 -1.708 1.00 0.00 H new ATOM 0 HA ASN A 26 10.539 -4.714 -0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.174 -3.544 -3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.454 -5.141 -3.301 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.283 -2.382 -1.082 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.001 -2.683 -0.798 1.00 0.00 H new