USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= -0.061 (180deg=-0.289) USER MOD Single : A 17 ASN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 20 HIS : no HE2:sc= 1.1 K(o=1.1,f=-5.2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 77:sc= 0.324 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 0.526 -7.343 7.990 1.00 0.00 N ATOM 108 CA ALA A 8 1.568 -7.568 9.024 1.00 0.00 C ATOM 109 C ALA A 8 2.966 -7.655 8.407 1.00 0.00 C ATOM 110 O ALA A 8 3.973 -7.456 9.086 1.00 0.00 O ATOM 111 CB ALA A 8 1.264 -8.791 9.891 1.00 0.00 C ATOM 0 HA ALA A 8 1.552 -6.698 9.681 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.053 -8.916 10.633 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.309 -8.650 10.397 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.213 -9.680 9.262 1.00 0.00 H new ATOM 117 N ASP A 9 3.013 -7.931 7.111 1.00 0.00 N ATOM 118 CA ASP A 9 4.266 -7.970 6.362 1.00 0.00 C ATOM 119 C ASP A 9 4.898 -6.580 6.365 1.00 0.00 C ATOM 120 O ASP A 9 6.101 -6.425 6.166 1.00 0.00 O ATOM 121 CB ASP A 9 4.029 -8.421 4.910 1.00 0.00 C ATOM 122 CG ASP A 9 3.412 -7.332 4.054 1.00 0.00 C ATOM 123 OD1 ASP A 9 2.203 -7.065 4.199 1.00 0.00 O ATOM 124 OD2 ASP A 9 4.142 -6.731 3.234 1.00 0.00 O ATOM 0 H ASP A 9 2.187 -8.134 6.548 1.00 0.00 H new ATOM 0 HA ASP A 9 4.933 -8.688 6.840 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.977 -8.730 4.470 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.376 -9.294 4.907 1.00 0.00 H new ATOM 129 N ALA A 10 4.065 -5.577 6.608 1.00 0.00 N ATOM 130 CA ALA A 10 4.518 -4.181 6.662 1.00 0.00 C ATOM 131 C ALA A 10 5.213 -3.901 7.984 1.00 0.00 C ATOM 132 O ALA A 10 5.974 -2.945 8.112 1.00 0.00 O ATOM 133 CB ALA A 10 3.356 -3.212 6.451 1.00 0.00 C ATOM 0 H ALA A 10 3.066 -5.699 6.772 1.00 0.00 H new ATOM 0 HA ALA A 10 5.231 -4.027 5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.724 -2.187 6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.904 -3.392 5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.609 -3.364 7.230 1.00 0.00 H new ATOM 139 N GLU A 11 4.982 -4.775 8.948 1.00 0.00 N ATOM 140 CA GLU A 11 5.603 -4.655 10.256 1.00 0.00 C ATOM 141 C GLU A 11 6.953 -5.333 10.180 1.00 0.00 C ATOM 142 O GLU A 11 7.879 -5.037 10.937 1.00 0.00 O ATOM 143 CB GLU A 11 4.739 -5.327 11.330 1.00 0.00 C ATOM 144 CG GLU A 11 3.320 -4.780 11.427 1.00 0.00 C ATOM 145 CD GLU A 11 3.285 -3.320 11.805 1.00 0.00 C ATOM 146 OE1 GLU A 11 3.397 -3.011 13.016 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.142 -2.474 10.904 1.00 0.00 O ATOM 0 H GLU A 11 4.365 -5.581 8.848 1.00 0.00 H new ATOM 0 HA GLU A 11 5.710 -3.605 10.527 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.690 -6.396 11.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.227 -5.211 12.298 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.816 -4.916 10.470 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.762 -5.356 12.165 1.00 0.00 H new ATOM 154 N LEU A 12 7.041 -6.246 9.230 1.00 0.00 N ATOM 155 CA LEU A 12 8.258 -6.985 8.957 1.00 0.00 C ATOM 156 C LEU A 12 9.160 -6.114 8.111 1.00 0.00 C ATOM 157 O LEU A 12 10.376 -6.056 8.311 1.00 0.00 O ATOM 158 CB LEU A 12 7.945 -8.287 8.195 1.00 0.00 C ATOM 159 CG LEU A 12 6.759 -9.124 8.706 1.00 0.00 C ATOM 160 CD1 LEU A 12 6.681 -10.445 7.973 1.00 0.00 C ATOM 161 CD2 LEU A 12 6.842 -9.335 10.202 1.00 0.00 C ATOM 0 H LEU A 12 6.262 -6.497 8.621 1.00 0.00 H new ATOM 0 HA LEU A 12 8.743 -7.246 9.898 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.757 -8.033 7.152 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.836 -8.914 8.214 1.00 0.00 H new ATOM 0 HG LEU A 12 5.843 -8.569 8.502 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.836 -11.021 8.350 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.549 -10.262 6.907 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.602 -11.005 8.134 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.991 -9.930 10.533 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.767 -9.858 10.445 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.829 -8.369 10.707 1.00 0.00 H new ATOM 173 N GLN A 13 8.535 -5.421 7.169 1.00 0.00 N ATOM 174 CA GLN A 13 9.229 -4.493 6.287 1.00 0.00 C ATOM 175 C GLN A 13 9.796 -3.338 7.094 1.00 0.00 C ATOM 176 O GLN A 13 10.899 -2.859 6.824 1.00 0.00 O ATOM 177 CB GLN A 13 8.277 -3.958 5.211 1.00 0.00 C ATOM 178 CG GLN A 13 8.934 -3.033 4.205 1.00 0.00 C ATOM 179 CD GLN A 13 7.935 -2.450 3.234 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.669 -3.022 2.179 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.373 -1.314 3.584 1.00 0.00 N ATOM 0 H GLN A 13 7.532 -5.486 6.995 1.00 0.00 H new ATOM 0 HA GLN A 13 10.045 -5.025 5.797 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.837 -4.801 4.679 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.459 -3.426 5.697 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.440 -2.225 4.733 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.698 -3.581 3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.623 -0.873 4.469 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.687 -0.874 2.970 1.00 0.00 H new ATOM 190 N ARG A 14 9.052 -2.920 8.117 1.00 0.00 N ATOM 191 CA ARG A 14 9.487 -1.816 8.959 1.00 0.00 C ATOM 192 C ARG A 14 10.635 -2.263 9.843 1.00 0.00 C ATOM 193 O ARG A 14 11.505 -1.480 10.172 1.00 0.00 O ATOM 194 CB ARG A 14 8.336 -1.257 9.822 1.00 0.00 C ATOM 195 CG ARG A 14 8.746 -0.062 10.683 1.00 0.00 C ATOM 196 CD ARG A 14 9.131 1.140 9.829 1.00 0.00 C ATOM 197 NE ARG A 14 9.946 2.108 10.571 1.00 0.00 N ATOM 198 CZ ARG A 14 10.249 3.337 10.141 1.00 0.00 C ATOM 199 NH1 ARG A 14 9.729 3.802 9.011 1.00 0.00 N ATOM 200 NH2 ARG A 14 11.057 4.099 10.853 1.00 0.00 N ATOM 0 H ARG A 14 8.154 -3.327 8.378 1.00 0.00 H new ATOM 0 HA ARG A 14 9.822 -1.012 8.304 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.514 -0.960 9.170 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.960 -2.049 10.469 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.923 0.210 11.344 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.587 -0.342 11.318 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.682 0.799 8.953 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.228 1.630 9.466 1.00 0.00 H new ATOM 0 HE ARG A 14 10.308 1.823 11.481 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.094 3.220 8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.965 4.741 8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.448 3.750 11.728 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.291 5.037 10.528 1.00 0.00 H new ATOM 214 N LEU A 15 10.634 -3.540 10.208 1.00 0.00 N ATOM 215 CA LEU A 15 11.695 -4.110 11.034 1.00 0.00 C ATOM 216 C LEU A 15 13.049 -3.986 10.326 1.00 0.00 C ATOM 217 O LEU A 15 14.066 -3.655 10.945 1.00 0.00 O ATOM 218 CB LEU A 15 11.388 -5.582 11.346 1.00 0.00 C ATOM 219 CG LEU A 15 12.424 -6.326 12.195 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.548 -5.697 13.570 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.060 -7.796 12.310 1.00 0.00 C ATOM 0 H LEU A 15 9.907 -4.204 9.944 1.00 0.00 H new ATOM 0 HA LEU A 15 11.744 -3.556 11.971 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.427 -5.630 11.859 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.273 -6.115 10.402 1.00 0.00 H new ATOM 0 HG LEU A 15 13.391 -6.247 11.699 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.289 -6.242 14.154 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.860 -4.658 13.468 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.584 -5.738 14.077 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.806 -8.309 12.916 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.081 -7.893 12.780 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.031 -8.242 11.316 1.00 0.00 H new ATOM 233 N LYS A 16 13.046 -4.236 9.024 1.00 0.00 N ATOM 234 CA LYS A 16 14.259 -4.139 8.219 1.00 0.00 C ATOM 235 C LYS A 16 14.566 -2.681 7.893 1.00 0.00 C ATOM 236 O LYS A 16 15.726 -2.273 7.827 1.00 0.00 O ATOM 237 CB LYS A 16 14.113 -4.953 6.931 1.00 0.00 C ATOM 238 CG LYS A 16 13.885 -6.434 7.173 1.00 0.00 C ATOM 239 CD LYS A 16 13.651 -7.184 5.874 1.00 0.00 C ATOM 240 CE LYS A 16 13.464 -8.676 6.120 1.00 0.00 C ATOM 241 NZ LYS A 16 12.336 -8.951 7.050 1.00 0.00 N ATOM 0 H LYS A 16 12.215 -4.509 8.500 1.00 0.00 H new ATOM 0 HA LYS A 16 15.089 -4.548 8.795 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.280 -4.555 6.352 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.011 -4.826 6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.749 -6.856 7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.026 -6.568 7.831 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.769 -6.783 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.496 -7.027 5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.282 -9.180 5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.383 -9.093 6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.112 -9.966 7.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.606 -8.672 8.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.501 -8.407 6.753 1.00 0.00 H new ATOM 255 N ASN A 17 13.511 -1.893 7.730 1.00 0.00 N ATOM 256 CA ASN A 17 13.660 -0.470 7.414 1.00 0.00 C ATOM 257 C ASN A 17 14.221 0.268 8.615 1.00 0.00 C ATOM 258 O ASN A 17 15.109 1.103 8.485 1.00 0.00 O ATOM 259 CB ASN A 17 12.318 0.159 6.992 1.00 0.00 C ATOM 260 CG ASN A 17 12.438 1.645 6.682 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.729 2.032 5.555 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.205 2.480 7.678 1.00 0.00 N ATOM 0 H ASN A 17 12.545 -2.209 7.810 1.00 0.00 H new ATOM 0 HA ASN A 17 14.350 -0.382 6.575 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.938 -0.362 6.113 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.588 0.016 7.788 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.264 3.487 7.524 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.966 2.118 8.601 1.00 0.00 H new ATOM 269 N GLU A 18 13.704 -0.068 9.787 1.00 0.00 N ATOM 270 CA GLU A 18 14.136 0.535 11.036 1.00 0.00 C ATOM 271 C GLU A 18 15.614 0.249 11.261 1.00 0.00 C ATOM 272 O GLU A 18 16.355 1.100 11.751 1.00 0.00 O ATOM 273 CB GLU A 18 13.306 -0.021 12.196 1.00 0.00 C ATOM 274 CG GLU A 18 13.389 0.794 13.472 1.00 0.00 C ATOM 275 CD GLU A 18 12.852 2.198 13.298 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.701 2.349 12.838 1.00 0.00 O ATOM 277 OE2 GLU A 18 13.571 3.160 13.639 1.00 0.00 O ATOM 0 H GLU A 18 12.971 -0.769 9.898 1.00 0.00 H new ATOM 0 HA GLU A 18 13.989 1.614 10.985 1.00 0.00 H new ATOM 0 HB2 GLU A 18 12.263 -0.081 11.885 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.635 -1.039 12.407 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.829 0.289 14.259 1.00 0.00 H new ATOM 0 HG3 GLU A 18 14.427 0.843 13.801 1.00 0.00 H new ATOM 284 N ARG A 19 16.043 -0.953 10.881 1.00 0.00 N ATOM 285 CA ARG A 19 17.447 -1.325 11.005 1.00 0.00 C ATOM 286 C ARG A 19 18.289 -0.468 10.068 1.00 0.00 C ATOM 287 O ARG A 19 19.384 -0.035 10.422 1.00 0.00 O ATOM 288 CB ARG A 19 17.672 -2.817 10.710 1.00 0.00 C ATOM 289 CG ARG A 19 19.098 -3.270 10.974 1.00 0.00 C ATOM 290 CD ARG A 19 19.280 -4.751 10.701 1.00 0.00 C ATOM 291 NE ARG A 19 20.636 -5.193 11.020 1.00 0.00 N ATOM 292 CZ ARG A 19 21.089 -6.435 10.852 1.00 0.00 C ATOM 293 NH1 ARG A 19 20.296 -7.379 10.361 1.00 0.00 N ATOM 294 NH2 ARG A 19 22.340 -6.731 11.180 1.00 0.00 N ATOM 0 H ARG A 19 15.443 -1.679 10.488 1.00 0.00 H new ATOM 0 HA ARG A 19 17.752 -1.148 12.036 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.990 -3.409 11.321 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.421 -3.017 9.668 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.783 -2.698 10.347 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.361 -3.057 12.010 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.562 -5.321 11.291 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.066 -4.957 9.652 1.00 0.00 H new ATOM 0 HE ARG A 19 21.282 -4.501 11.399 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.333 -7.156 10.109 1.00 0.00 H new ATOM 0 HH12 ARG A 19 20.650 -8.327 10.235 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.952 -6.009 11.560 1.00 0.00 H new ATOM 0 HH22 ARG A 19 22.690 -7.681 11.053 1.00 0.00 H new ATOM 308 N HIS A 20 17.762 -0.220 8.869 1.00 0.00 N ATOM 309 CA HIS A 20 18.437 0.650 7.895 1.00 0.00 C ATOM 310 C HIS A 20 18.626 2.044 8.478 1.00 0.00 C ATOM 311 O HIS A 20 19.684 2.642 8.335 1.00 0.00 O ATOM 312 CB HIS A 20 17.642 0.742 6.571 1.00 0.00 C ATOM 313 CG HIS A 20 18.244 1.697 5.570 1.00 0.00 C ATOM 314 ND1 HIS A 20 17.883 3.028 5.482 1.00 0.00 N ATOM 315 CD2 HIS A 20 19.192 1.505 4.622 1.00 0.00 C ATOM 316 CE1 HIS A 20 18.579 3.610 4.527 1.00 0.00 C ATOM 317 NE2 HIS A 20 19.382 2.709 3.989 1.00 0.00 N ATOM 0 H HIS A 20 16.874 -0.605 8.546 1.00 0.00 H new ATOM 0 HA HIS A 20 19.411 0.211 7.678 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.582 -0.250 6.123 1.00 0.00 H new ATOM 0 HB3 HIS A 20 16.621 1.055 6.791 1.00 0.00 H new ATOM 0 HD1 HIS A 20 17.185 3.489 6.066 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.703 0.579 4.405 1.00 0.00 H new ATOM 0 HE1 HIS A 20 18.506 4.647 4.234 1.00 0.00 H new ATOM 325 N GLU A 21 17.596 2.541 9.151 1.00 0.00 N ATOM 326 CA GLU A 21 17.639 3.870 9.749 1.00 0.00 C ATOM 327 C GLU A 21 18.609 3.879 10.927 1.00 0.00 C ATOM 328 O GLU A 21 19.335 4.850 11.145 1.00 0.00 O ATOM 329 CB GLU A 21 16.244 4.292 10.212 1.00 0.00 C ATOM 330 CG GLU A 21 15.167 4.141 9.146 1.00 0.00 C ATOM 331 CD GLU A 21 15.455 4.937 7.889 1.00 0.00 C ATOM 332 OE1 GLU A 21 16.158 4.416 6.988 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.965 6.083 7.782 1.00 0.00 O ATOM 0 H GLU A 21 16.718 2.042 9.297 1.00 0.00 H new ATOM 0 HA GLU A 21 17.985 4.581 8.999 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.966 3.698 11.082 1.00 0.00 H new ATOM 0 HB3 GLU A 21 16.278 5.333 10.535 1.00 0.00 H new ATOM 0 HG2 GLU A 21 15.068 3.087 8.886 1.00 0.00 H new ATOM 0 HG3 GLU A 21 14.210 4.459 9.558 1.00 0.00 H new ATOM 340 N GLU A 22 18.615 2.786 11.675 1.00 0.00 N ATOM 341 CA GLU A 22 19.528 2.634 12.804 1.00 0.00 C ATOM 342 C GLU A 22 20.972 2.632 12.307 1.00 0.00 C ATOM 343 O GLU A 22 21.848 3.278 12.893 1.00 0.00 O ATOM 344 CB GLU A 22 19.223 1.339 13.582 1.00 0.00 C ATOM 345 CG GLU A 22 20.055 1.166 14.836 1.00 0.00 C ATOM 346 CD GLU A 22 19.635 -0.037 15.646 1.00 0.00 C ATOM 347 OE1 GLU A 22 20.396 -1.028 15.700 1.00 0.00 O ATOM 348 OE2 GLU A 22 18.540 0.004 16.244 1.00 0.00 O ATOM 0 H GLU A 22 17.998 1.988 11.522 1.00 0.00 H new ATOM 0 HA GLU A 22 19.388 3.476 13.482 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.168 1.330 13.854 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.390 0.485 12.926 1.00 0.00 H new ATOM 0 HG2 GLU A 22 21.105 1.066 14.561 1.00 0.00 H new ATOM 0 HG3 GLU A 22 19.970 2.062 15.451 1.00 0.00 H new ATOM 355 N ALA A 23 21.208 1.921 11.209 1.00 0.00 N ATOM 356 CA ALA A 23 22.536 1.854 10.596 1.00 0.00 C ATOM 357 C ALA A 23 22.881 3.179 9.930 1.00 0.00 C ATOM 358 O ALA A 23 24.053 3.525 9.775 1.00 0.00 O ATOM 359 CB ALA A 23 22.616 0.713 9.581 1.00 0.00 C ATOM 0 H ALA A 23 20.495 1.379 10.721 1.00 0.00 H new ATOM 0 HA ALA A 23 23.262 1.658 11.385 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.613 0.686 9.141 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.415 -0.234 10.082 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.877 0.872 8.796 1.00 0.00 H new ATOM 365 N GLU A 24 21.849 3.911 9.543 1.00 0.00 N ATOM 366 CA GLU A 24 22.015 5.222 8.921 1.00 0.00 C ATOM 367 C GLU A 24 22.670 6.183 9.911 1.00 0.00 C ATOM 368 O GLU A 24 23.688 6.798 9.610 1.00 0.00 O ATOM 369 CB GLU A 24 20.657 5.772 8.426 1.00 0.00 C ATOM 370 CG GLU A 24 20.723 7.168 7.846 1.00 0.00 C ATOM 371 CD GLU A 24 19.347 7.729 7.565 1.00 0.00 C ATOM 372 OE1 GLU A 24 18.852 7.566 6.434 1.00 0.00 O ATOM 373 OE2 GLU A 24 18.758 8.345 8.475 1.00 0.00 O ATOM 0 H GLU A 24 20.877 3.619 9.648 1.00 0.00 H new ATOM 0 HA GLU A 24 22.664 5.121 8.051 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.259 5.096 7.670 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.953 5.770 9.258 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.248 7.825 8.540 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.303 7.150 6.923 1.00 0.00 H new ATOM 380 N LEU A 25 22.079 6.298 11.094 1.00 0.00 N ATOM 381 CA LEU A 25 22.646 7.125 12.162 1.00 0.00 C ATOM 382 C LEU A 25 24.037 6.621 12.537 1.00 0.00 C ATOM 383 O LEU A 25 24.960 7.405 12.751 1.00 0.00 O ATOM 384 CB LEU A 25 21.733 7.131 13.401 1.00 0.00 C ATOM 385 CG LEU A 25 20.645 8.222 13.453 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.648 8.084 12.311 1.00 0.00 C ATOM 387 CD2 LEU A 25 19.926 8.187 14.793 1.00 0.00 C ATOM 0 H LEU A 25 21.207 5.831 11.342 1.00 0.00 H new ATOM 0 HA LEU A 25 22.725 8.148 11.793 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.244 6.159 13.468 1.00 0.00 H new ATOM 0 HB3 LEU A 25 22.361 7.234 14.286 1.00 0.00 H new ATOM 0 HG LEU A 25 21.140 9.186 13.339 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.899 8.872 12.385 1.00 0.00 H new ATOM 0 HD12 LEU A 25 20.171 8.169 11.359 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.159 7.112 12.370 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.161 8.963 14.816 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.459 7.212 14.930 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.643 8.361 15.595 1.00 0.00 H new ATOM 399 N GLU A 26 24.165 5.305 12.603 1.00 0.00 N ATOM 400 CA GLU A 26 25.432 4.654 12.928 1.00 0.00 C ATOM 401 C GLU A 26 26.557 5.114 11.982 1.00 0.00 C ATOM 402 O GLU A 26 27.646 5.506 12.433 1.00 0.00 O ATOM 403 CB GLU A 26 25.283 3.137 12.861 1.00 0.00 C ATOM 404 CG GLU A 26 26.517 2.380 13.310 1.00 0.00 C ATOM 405 CD GLU A 26 26.378 0.894 13.121 1.00 0.00 C ATOM 406 OE1 GLU A 26 25.773 0.232 13.992 1.00 0.00 O ATOM 407 OE2 GLU A 26 26.863 0.376 12.094 1.00 0.00 O ATOM 0 H GLU A 26 23.397 4.656 12.434 1.00 0.00 H new ATOM 0 HA GLU A 26 25.702 4.942 13.944 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.438 2.837 13.481 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.045 2.850 11.837 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.382 2.735 12.750 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.708 2.594 14.362 1.00 0.00 H new ATOM 414 N ARG A 27 26.294 5.072 10.678 1.00 0.00 N ATOM 415 CA ARG A 27 27.287 5.491 9.694 1.00 0.00 C ATOM 416 C ARG A 27 27.407 7.011 9.652 1.00 0.00 C ATOM 417 O ARG A 27 28.484 7.548 9.389 1.00 0.00 O ATOM 418 CB ARG A 27 26.970 4.931 8.294 1.00 0.00 C ATOM 419 CG ARG A 27 25.652 5.406 7.706 1.00 0.00 C ATOM 420 CD ARG A 27 25.396 4.790 6.341 1.00 0.00 C ATOM 421 NE ARG A 27 25.312 3.327 6.398 1.00 0.00 N ATOM 422 CZ ARG A 27 25.214 2.537 5.322 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.181 3.067 4.102 1.00 0.00 N ATOM 424 NH2 ARG A 27 25.150 1.218 5.469 1.00 0.00 N ATOM 0 H ARG A 27 25.409 4.755 10.281 1.00 0.00 H new ATOM 0 HA ARG A 27 28.247 5.080 10.005 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.776 5.208 7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.958 3.842 8.347 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.837 5.147 8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.662 6.493 7.620 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.468 5.189 5.933 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.195 5.080 5.658 1.00 0.00 H new ATOM 0 HE ARG A 27 25.329 2.883 7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.230 4.079 3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.106 2.461 3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.176 0.807 6.402 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.075 0.616 4.649 1.00 0.00 H new ATOM 438 N LEU A 28 26.301 7.700 9.926 1.00 0.00 N ATOM 439 CA LEU A 28 26.292 9.165 9.937 1.00 0.00 C ATOM 440 C LEU A 28 27.224 9.690 11.021 1.00 0.00 C ATOM 441 O LEU A 28 28.005 10.605 10.782 1.00 0.00 O ATOM 442 CB LEU A 28 24.869 9.723 10.141 1.00 0.00 C ATOM 443 CG LEU A 28 24.735 11.248 10.072 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.148 11.767 8.701 1.00 0.00 C ATOM 445 CD2 LEU A 28 23.310 11.672 10.395 1.00 0.00 C ATOM 0 H LEU A 28 25.401 7.271 10.143 1.00 0.00 H new ATOM 0 HA LEU A 28 26.646 9.506 8.964 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.216 9.285 9.386 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.504 9.388 11.112 1.00 0.00 H new ATOM 0 HG LEU A 28 25.403 11.682 10.815 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.044 12.852 8.676 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.186 11.497 8.507 1.00 0.00 H new ATOM 0 HD13 LEU A 28 24.509 11.324 7.937 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.233 12.758 10.341 1.00 0.00 H new ATOM 0 HD22 LEU A 28 22.625 11.223 9.676 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.050 11.339 11.400 1.00 0.00 H new ATOM 457 N LYS A 29 27.146 9.092 12.211 1.00 0.00 N ATOM 458 CA LYS A 29 28.024 9.476 13.315 1.00 0.00 C ATOM 459 C LYS A 29 29.478 9.320 12.910 1.00 0.00 C ATOM 460 O LYS A 29 30.315 10.175 13.208 1.00 0.00 O ATOM 461 CB LYS A 29 27.751 8.636 14.566 1.00 0.00 C ATOM 462 CG LYS A 29 26.406 8.891 15.218 1.00 0.00 C ATOM 463 CD LYS A 29 26.249 8.054 16.475 1.00 0.00 C ATOM 464 CE LYS A 29 24.949 8.363 17.196 1.00 0.00 C ATOM 465 NZ LYS A 29 24.801 7.551 18.430 1.00 0.00 N ATOM 0 H LYS A 29 26.488 8.345 12.433 1.00 0.00 H new ATOM 0 HA LYS A 29 27.819 10.521 13.549 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.817 7.581 14.300 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.536 8.830 15.296 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.311 9.948 15.466 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.606 8.655 14.516 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.278 6.996 16.214 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.089 8.240 17.144 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.917 9.422 17.451 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.108 8.170 16.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 23.902 7.788 18.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.807 6.541 18.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.590 7.754 19.076 1.00 0.00 H new ATOM 479 N SER A 30 29.775 8.223 12.223 1.00 0.00 N ATOM 480 CA SER A 30 31.118 7.953 11.754 1.00 0.00 C ATOM 481 C SER A 30 31.592 9.062 10.811 1.00 0.00 C ATOM 482 O SER A 30 32.735 9.510 10.894 1.00 0.00 O ATOM 483 CB SER A 30 31.160 6.595 11.049 1.00 0.00 C ATOM 484 OG SER A 30 30.643 5.567 11.890 1.00 0.00 O ATOM 0 H SER A 30 29.094 7.504 11.980 1.00 0.00 H new ATOM 0 HA SER A 30 31.791 7.926 12.611 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.580 6.642 10.127 1.00 0.00 H new ATOM 0 HB3 SER A 30 32.186 6.358 10.768 1.00 0.00 H new ATOM 0 HG SER A 30 29.664 5.614 11.900 1.00 0.00 H new ATOM 490 N GLU A 31 30.693 9.509 9.933 1.00 0.00 N ATOM 491 CA GLU A 31 30.991 10.579 8.989 1.00 0.00 C ATOM 492 C GLU A 31 31.241 11.884 9.743 1.00 0.00 C ATOM 493 O GLU A 31 32.280 12.525 9.564 1.00 0.00 O ATOM 494 CB GLU A 31 29.827 10.726 7.981 1.00 0.00 C ATOM 495 CG GLU A 31 30.067 11.712 6.828 1.00 0.00 C ATOM 496 CD GLU A 31 29.880 13.167 7.226 1.00 0.00 C ATOM 497 OE1 GLU A 31 30.746 13.997 6.888 1.00 0.00 O ATOM 498 OE2 GLU A 31 28.877 13.481 7.885 1.00 0.00 O ATOM 0 H GLU A 31 29.745 9.140 9.859 1.00 0.00 H new ATOM 0 HA GLU A 31 31.895 10.334 8.431 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.611 9.745 7.557 1.00 0.00 H new ATOM 0 HB3 GLU A 31 28.937 11.041 8.525 1.00 0.00 H new ATOM 0 HG2 GLU A 31 31.079 11.575 6.448 1.00 0.00 H new ATOM 0 HG3 GLU A 31 29.385 11.476 6.011 1.00 0.00 H new