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= -0.514 K(o=-0.51,f=-2.2) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0154 (180deg=-0.218) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 29:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.952 -9.916 8.355 1.00 0.00 N ATOM 108 CA ALA A 8 3.176 -10.355 8.990 1.00 0.00 C ATOM 109 C ALA A 8 4.364 -9.722 8.296 1.00 0.00 C ATOM 110 O ALA A 8 5.246 -9.162 8.941 1.00 0.00 O ATOM 111 CB ALA A 8 3.285 -11.876 8.961 1.00 0.00 C ATOM 0 HA ALA A 8 3.165 -10.041 10.034 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.213 -12.184 9.444 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.438 -12.312 9.491 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.282 -12.221 7.927 1.00 0.00 H new ATOM 117 N ASP A 9 4.352 -9.769 6.963 1.00 0.00 N ATOM 118 CA ASP A 9 5.446 -9.211 6.160 1.00 0.00 C ATOM 119 C ASP A 9 5.573 -7.718 6.404 1.00 0.00 C ATOM 120 O ASP A 9 6.671 -7.178 6.474 1.00 0.00 O ATOM 121 CB ASP A 9 5.222 -9.471 4.666 1.00 0.00 C ATOM 122 CG ASP A 9 5.219 -10.943 4.320 1.00 0.00 C ATOM 123 OD1 ASP A 9 6.293 -11.490 3.996 1.00 0.00 O ATOM 124 OD2 ASP A 9 4.139 -11.566 4.359 1.00 0.00 O ATOM 0 H ASP A 9 3.599 -10.186 6.416 1.00 0.00 H new ATOM 0 HA ASP A 9 6.368 -9.706 6.464 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.272 -9.030 4.364 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.003 -8.970 4.094 1.00 0.00 H new ATOM 129 N ALA A 10 4.436 -7.064 6.532 1.00 0.00 N ATOM 130 CA ALA A 10 4.381 -5.610 6.792 1.00 0.00 C ATOM 131 C ALA A 10 5.093 -5.237 8.088 1.00 0.00 C ATOM 132 O ALA A 10 5.684 -4.160 8.198 1.00 0.00 O ATOM 133 CB ALA A 10 2.934 -5.114 6.827 1.00 0.00 C ATOM 0 H ALA A 10 3.520 -7.508 6.462 1.00 0.00 H new ATOM 0 HA ALA A 10 4.902 -5.120 5.970 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.922 -4.041 7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.457 -5.316 5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.391 -5.631 7.618 1.00 0.00 H new ATOM 139 N GLU A 11 5.045 -6.127 9.060 1.00 0.00 N ATOM 140 CA GLU A 11 5.710 -5.888 10.333 1.00 0.00 C ATOM 141 C GLU A 11 7.209 -6.047 10.158 1.00 0.00 C ATOM 142 O GLU A 11 8.006 -5.469 10.897 1.00 0.00 O ATOM 143 CB GLU A 11 5.193 -6.849 11.414 1.00 0.00 C ATOM 144 CG GLU A 11 3.716 -6.673 11.747 1.00 0.00 C ATOM 145 CD GLU A 11 3.394 -5.273 12.220 1.00 0.00 C ATOM 146 OE1 GLU A 11 3.516 -5.007 13.436 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.026 -4.427 11.382 1.00 0.00 O ATOM 0 H GLU A 11 4.556 -7.020 8.997 1.00 0.00 H new ATOM 0 HA GLU A 11 5.489 -4.871 10.658 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.361 -7.874 11.084 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.779 -6.707 12.322 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.118 -6.902 10.865 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.433 -7.388 12.519 1.00 0.00 H new ATOM 154 N LEU A 12 7.577 -6.806 9.143 1.00 0.00 N ATOM 155 CA LEU A 12 8.974 -7.068 8.839 1.00 0.00 C ATOM 156 C LEU A 12 9.544 -5.886 8.067 1.00 0.00 C ATOM 157 O LEU A 12 10.678 -5.469 8.294 1.00 0.00 O ATOM 158 CB LEU A 12 9.126 -8.354 7.994 1.00 0.00 C ATOM 159 CG LEU A 12 8.245 -9.558 8.390 1.00 0.00 C ATOM 160 CD1 LEU A 12 8.626 -10.788 7.600 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.304 -9.825 9.881 1.00 0.00 C ATOM 0 H LEU A 12 6.920 -7.258 8.507 1.00 0.00 H new ATOM 0 HA LEU A 12 9.515 -7.206 9.775 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.912 -8.104 6.955 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.169 -8.668 8.038 1.00 0.00 H new ATOM 0 HG LEU A 12 7.213 -9.306 8.146 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.991 -11.623 7.897 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.494 -10.592 6.536 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.669 -11.038 7.796 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.672 -10.679 10.123 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.332 -10.041 10.172 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.951 -8.947 10.422 1.00 0.00 H new ATOM 173 N GLN A 13 8.732 -5.350 7.156 1.00 0.00 N ATOM 174 CA GLN A 13 9.111 -4.194 6.343 1.00 0.00 C ATOM 175 C GLN A 13 9.459 -3.012 7.234 1.00 0.00 C ATOM 176 O GLN A 13 10.455 -2.323 7.012 1.00 0.00 O ATOM 177 CB GLN A 13 7.967 -3.813 5.402 1.00 0.00 C ATOM 178 CG GLN A 13 7.563 -4.921 4.443 1.00 0.00 C ATOM 179 CD GLN A 13 6.325 -4.576 3.638 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.459 -3.832 4.096 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.232 -5.114 2.440 1.00 0.00 N ATOM 0 H GLN A 13 7.795 -5.704 6.961 1.00 0.00 H new ATOM 0 HA GLN A 13 9.987 -4.460 5.751 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.100 -3.527 5.997 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.261 -2.936 4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.389 -5.125 3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.381 -5.836 5.007 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.972 -5.726 2.097 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.420 -4.919 1.855 1.00 0.00 H new ATOM 190 N ARG A 14 8.631 -2.790 8.249 1.00 0.00 N ATOM 191 CA ARG A 14 8.861 -1.707 9.206 1.00 0.00 C ATOM 192 C ARG A 14 10.210 -1.892 9.895 1.00 0.00 C ATOM 193 O ARG A 14 10.996 -0.951 10.005 1.00 0.00 O ATOM 194 CB ARG A 14 7.742 -1.663 10.257 1.00 0.00 C ATOM 195 CG ARG A 14 7.908 -0.562 11.288 1.00 0.00 C ATOM 196 CD ARG A 14 6.997 -0.791 12.474 1.00 0.00 C ATOM 197 NE ARG A 14 7.355 -2.012 13.205 1.00 0.00 N ATOM 198 CZ ARG A 14 6.482 -2.935 13.627 1.00 0.00 C ATOM 199 NH1 ARG A 14 5.179 -2.792 13.386 1.00 0.00 N ATOM 200 NH2 ARG A 14 6.917 -4.005 14.286 1.00 0.00 N ATOM 0 H ARG A 14 7.794 -3.344 8.433 1.00 0.00 H new ATOM 0 HA ARG A 14 8.863 -0.764 8.660 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.786 -1.531 9.750 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.701 -2.624 10.770 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.945 -0.525 11.623 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.685 0.403 10.834 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.052 0.065 13.146 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.965 -0.861 12.132 1.00 0.00 H new ATOM 0 HE ARG A 14 8.342 -2.169 13.407 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.841 -1.975 12.877 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.520 -3.499 13.711 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.914 -4.121 14.469 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.254 -4.710 14.609 1.00 0.00 H new ATOM 214 N LEU A 15 10.468 -3.121 10.341 1.00 0.00 N ATOM 215 CA LEU A 15 11.719 -3.459 11.013 1.00 0.00 C ATOM 216 C LEU A 15 12.916 -3.163 10.108 1.00 0.00 C ATOM 217 O LEU A 15 13.917 -2.594 10.554 1.00 0.00 O ATOM 218 CB LEU A 15 11.720 -4.935 11.428 1.00 0.00 C ATOM 219 CG LEU A 15 12.955 -5.412 12.202 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.061 -4.700 13.544 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.914 -6.921 12.395 1.00 0.00 C ATOM 0 H LEU A 15 9.821 -3.904 10.247 1.00 0.00 H new ATOM 0 HA LEU A 15 11.804 -2.843 11.908 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.837 -5.121 12.040 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.620 -5.545 10.530 1.00 0.00 H new ATOM 0 HG LEU A 15 13.841 -5.165 11.617 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.944 -5.054 14.075 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.143 -3.625 13.380 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.172 -4.910 14.138 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.798 -7.241 12.946 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.019 -7.192 12.955 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.895 -7.412 11.422 1.00 0.00 H new ATOM 233 N LYS A 16 12.803 -3.553 8.838 1.00 0.00 N ATOM 234 CA LYS A 16 13.860 -3.308 7.858 1.00 0.00 C ATOM 235 C LYS A 16 14.176 -1.821 7.756 1.00 0.00 C ATOM 236 O LYS A 16 15.333 -1.420 7.838 1.00 0.00 O ATOM 237 CB LYS A 16 13.468 -3.855 6.477 1.00 0.00 C ATOM 238 CG LYS A 16 13.189 -5.343 6.458 1.00 0.00 C ATOM 239 CD LYS A 16 12.858 -5.829 5.059 1.00 0.00 C ATOM 240 CE LYS A 16 12.511 -7.311 5.055 1.00 0.00 C ATOM 241 NZ LYS A 16 13.607 -8.142 5.612 1.00 0.00 N ATOM 0 H LYS A 16 11.989 -4.040 8.464 1.00 0.00 H new ATOM 0 HA LYS A 16 14.752 -3.832 8.200 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.582 -3.326 6.127 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.269 -3.637 5.771 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.058 -5.882 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.359 -5.567 7.128 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.020 -5.256 4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.707 -5.651 4.399 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.603 -7.472 5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.297 -7.630 4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.421 -9.145 5.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.510 -7.862 5.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.659 -8.003 6.641 1.00 0.00 H new ATOM 255 N ASN A 17 13.133 -1.007 7.602 1.00 0.00 N ATOM 256 CA ASN A 17 13.296 0.442 7.477 1.00 0.00 C ATOM 257 C ASN A 17 13.909 1.019 8.734 1.00 0.00 C ATOM 258 O ASN A 17 14.847 1.812 8.674 1.00 0.00 O ATOM 259 CB ASN A 17 11.946 1.126 7.223 1.00 0.00 C ATOM 260 CG ASN A 17 11.282 0.686 5.934 1.00 0.00 C ATOM 261 OD1 ASN A 17 11.949 0.339 4.958 1.00 0.00 O ATOM 262 ND2 ASN A 17 9.961 0.708 5.921 1.00 0.00 N ATOM 0 H ASN A 17 12.165 -1.326 7.561 1.00 0.00 H new ATOM 0 HA ASN A 17 13.957 0.626 6.630 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.278 0.915 8.058 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.093 2.206 7.197 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.455 0.431 5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 17 9.448 1.002 6.752 1.00 0.00 H new ATOM 269 N GLU A 18 13.384 0.598 9.869 1.00 0.00 N ATOM 270 CA GLU A 18 13.826 1.089 11.161 1.00 0.00 C ATOM 271 C GLU A 18 15.296 0.754 11.427 1.00 0.00 C ATOM 272 O GLU A 18 16.072 1.626 11.826 1.00 0.00 O ATOM 273 CB GLU A 18 12.933 0.525 12.266 1.00 0.00 C ATOM 274 CG GLU A 18 13.274 1.025 13.653 1.00 0.00 C ATOM 275 CD GLU A 18 12.245 0.622 14.677 1.00 0.00 C ATOM 276 OE1 GLU A 18 12.271 -0.538 15.132 1.00 0.00 O ATOM 277 OE2 GLU A 18 11.403 1.470 15.038 1.00 0.00 O ATOM 0 H GLU A 18 12.638 -0.095 9.922 1.00 0.00 H new ATOM 0 HA GLU A 18 13.742 2.176 11.154 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.896 0.779 12.045 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.004 -0.563 12.256 1.00 0.00 H new ATOM 0 HG2 GLU A 18 14.248 0.635 13.948 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.358 2.112 13.634 1.00 0.00 H new ATOM 284 N ARG A 19 15.682 -0.495 11.189 1.00 0.00 N ATOM 285 CA ARG A 19 17.065 -0.908 11.438 1.00 0.00 C ATOM 286 C ARG A 19 18.000 -0.323 10.385 1.00 0.00 C ATOM 287 O ARG A 19 19.173 -0.065 10.657 1.00 0.00 O ATOM 288 CB ARG A 19 17.207 -2.436 11.493 1.00 0.00 C ATOM 289 CG ARG A 19 18.526 -2.892 12.104 1.00 0.00 C ATOM 290 CD ARG A 19 18.640 -4.403 12.130 1.00 0.00 C ATOM 291 NE ARG A 19 18.829 -4.971 10.794 1.00 0.00 N ATOM 292 CZ ARG A 19 18.652 -6.262 10.495 1.00 0.00 C ATOM 293 NH1 ARG A 19 18.199 -7.113 11.420 1.00 0.00 N ATOM 294 NH2 ARG A 19 18.910 -6.702 9.268 1.00 0.00 N ATOM 0 H ARG A 19 15.072 -1.230 10.831 1.00 0.00 H new ATOM 0 HA ARG A 19 17.348 -0.517 12.416 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.382 -2.851 12.073 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.122 -2.839 10.484 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.355 -2.474 11.533 1.00 0.00 H new ATOM 0 HG3 ARG A 19 18.610 -2.503 13.119 1.00 0.00 H new ATOM 0 HD2 ARG A 19 19.477 -4.691 12.766 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.740 -4.825 12.577 1.00 0.00 H new ATOM 0 HE ARG A 19 19.114 -4.342 10.043 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.986 -6.779 12.360 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.066 -8.097 11.186 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.243 -6.055 8.554 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.775 -7.687 9.041 1.00 0.00 H new ATOM 308 N HIS A 20 17.472 -0.103 9.189 1.00 0.00 N ATOM 309 CA HIS A 20 18.260 0.513 8.124 1.00 0.00 C ATOM 310 C HIS A 20 18.528 1.964 8.479 1.00 0.00 C ATOM 311 O HIS A 20 19.638 2.467 8.292 1.00 0.00 O ATOM 312 CB HIS A 20 17.555 0.419 6.759 1.00 0.00 C ATOM 313 CG HIS A 20 18.342 1.041 5.645 1.00 0.00 C ATOM 314 ND1 HIS A 20 17.983 2.223 5.042 1.00 0.00 N ATOM 315 CD2 HIS A 20 19.483 0.641 5.033 1.00 0.00 C ATOM 316 CE1 HIS A 20 18.859 2.528 4.114 1.00 0.00 C ATOM 317 NE2 HIS A 20 19.786 1.587 4.084 1.00 0.00 N ATOM 0 H HIS A 20 16.513 -0.338 8.931 1.00 0.00 H new ATOM 0 HA HIS A 20 19.201 -0.030 8.037 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.370 -0.629 6.524 1.00 0.00 H new ATOM 0 HB3 HIS A 20 16.583 0.907 6.825 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.048 -0.253 5.250 1.00 0.00 H new ATOM 0 HE1 HIS A 20 18.828 3.402 3.481 1.00 0.00 H new ATOM 0 HE2 HIS A 20 20.593 1.566 3.460 1.00 0.00 H new ATOM 325 N GLU A 21 17.501 2.625 9.002 1.00 0.00 N ATOM 326 CA GLU A 21 17.623 4.005 9.458 1.00 0.00 C ATOM 327 C GLU A 21 18.628 4.083 10.597 1.00 0.00 C ATOM 328 O GLU A 21 19.311 5.093 10.778 1.00 0.00 O ATOM 329 CB GLU A 21 16.269 4.561 9.912 1.00 0.00 C ATOM 330 CG GLU A 21 16.325 6.006 10.365 1.00 0.00 C ATOM 331 CD GLU A 21 14.987 6.516 10.818 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.626 6.283 11.991 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.290 7.160 10.009 1.00 0.00 O ATOM 0 H GLU A 21 16.570 2.225 9.121 1.00 0.00 H new ATOM 0 HA GLU A 21 17.972 4.612 8.623 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.557 4.474 9.091 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.890 3.948 10.729 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.042 6.101 11.180 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.689 6.627 9.546 1.00 0.00 H new ATOM 340 N GLU A 22 18.724 3.009 11.356 1.00 0.00 N ATOM 341 CA GLU A 22 19.681 2.941 12.434 1.00 0.00 C ATOM 342 C GLU A 22 21.088 2.802 11.855 1.00 0.00 C ATOM 343 O GLU A 22 21.973 3.582 12.187 1.00 0.00 O ATOM 344 CB GLU A 22 19.349 1.795 13.413 1.00 0.00 C ATOM 345 CG GLU A 22 20.355 1.635 14.537 1.00 0.00 C ATOM 346 CD GLU A 22 19.898 0.639 15.577 1.00 0.00 C ATOM 347 OE1 GLU A 22 19.791 -0.566 15.254 1.00 0.00 O ATOM 348 OE2 GLU A 22 19.642 1.055 16.721 1.00 0.00 O ATOM 0 H GLU A 22 18.150 2.174 11.243 1.00 0.00 H new ATOM 0 HA GLU A 22 19.631 3.864 13.011 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.363 1.972 13.843 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.290 0.860 12.856 1.00 0.00 H new ATOM 0 HG2 GLU A 22 21.311 1.313 14.123 1.00 0.00 H new ATOM 0 HG3 GLU A 22 20.523 2.602 15.012 1.00 0.00 H new ATOM 355 N ALA A 23 21.285 1.796 10.988 1.00 0.00 N ATOM 356 CA ALA A 23 22.568 1.590 10.288 1.00 0.00 C ATOM 357 C ALA A 23 23.119 2.874 9.684 1.00 0.00 C ATOM 358 O ALA A 23 24.296 3.173 9.836 1.00 0.00 O ATOM 359 CB ALA A 23 22.433 0.531 9.191 1.00 0.00 C ATOM 0 H ALA A 23 20.570 1.108 10.753 1.00 0.00 H new ATOM 0 HA ALA A 23 23.273 1.245 11.045 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.393 0.400 8.692 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.122 -0.415 9.635 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.687 0.853 8.464 1.00 0.00 H new ATOM 365 N GLU A 24 22.270 3.641 9.005 1.00 0.00 N ATOM 366 CA GLU A 24 22.745 4.866 8.372 1.00 0.00 C ATOM 367 C GLU A 24 23.155 5.887 9.426 1.00 0.00 C ATOM 368 O GLU A 24 24.188 6.528 9.297 1.00 0.00 O ATOM 369 CB GLU A 24 21.720 5.450 7.385 1.00 0.00 C ATOM 370 CG GLU A 24 20.394 5.833 8.000 1.00 0.00 C ATOM 371 CD GLU A 24 19.452 6.448 6.998 1.00 0.00 C ATOM 372 OE1 GLU A 24 18.729 5.697 6.313 1.00 0.00 O ATOM 373 OE2 GLU A 24 19.426 7.695 6.885 1.00 0.00 O ATOM 0 H GLU A 24 21.277 3.444 8.881 1.00 0.00 H new ATOM 0 HA GLU A 24 23.625 4.610 7.782 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.153 6.331 6.912 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.541 4.720 6.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.930 4.948 8.436 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.564 6.537 8.814 1.00 0.00 H new ATOM 380 N LEU A 25 22.348 6.016 10.474 1.00 0.00 N ATOM 381 CA LEU A 25 22.671 6.898 11.595 1.00 0.00 C ATOM 382 C LEU A 25 24.002 6.476 12.228 1.00 0.00 C ATOM 383 O LEU A 25 24.850 7.312 12.549 1.00 0.00 O ATOM 384 CB LEU A 25 21.549 6.854 12.641 1.00 0.00 C ATOM 385 CG LEU A 25 21.747 7.738 13.871 1.00 0.00 C ATOM 386 CD1 LEU A 25 21.846 9.198 13.470 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.612 7.531 14.861 1.00 0.00 C ATOM 0 H LEU A 25 21.462 5.520 10.572 1.00 0.00 H new ATOM 0 HA LEU A 25 22.765 7.919 11.226 1.00 0.00 H new ATOM 0 HB2 LEU A 25 20.616 7.143 12.157 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.430 5.823 12.974 1.00 0.00 H new ATOM 0 HG LEU A 25 22.682 7.453 14.353 1.00 0.00 H new ATOM 0 HD11 LEU A 25 21.987 9.811 14.360 1.00 0.00 H new ATOM 0 HD12 LEU A 25 22.693 9.334 12.798 1.00 0.00 H new ATOM 0 HD13 LEU A 25 20.929 9.499 12.963 1.00 0.00 H new ATOM 0 HD21 LEU A 25 20.768 8.168 15.732 1.00 0.00 H new ATOM 0 HD22 LEU A 25 19.665 7.789 14.388 1.00 0.00 H new ATOM 0 HD23 LEU A 25 20.588 6.487 15.175 1.00 0.00 H new ATOM 399 N GLU A 26 24.165 5.172 12.383 1.00 0.00 N ATOM 400 CA GLU A 26 25.395 4.602 12.926 1.00 0.00 C ATOM 401 C GLU A 26 26.591 4.944 12.024 1.00 0.00 C ATOM 402 O GLU A 26 27.717 5.071 12.490 1.00 0.00 O ATOM 403 CB GLU A 26 25.266 3.087 13.105 1.00 0.00 C ATOM 404 CG GLU A 26 26.469 2.453 13.786 1.00 0.00 C ATOM 405 CD GLU A 26 26.318 0.966 13.977 1.00 0.00 C ATOM 406 OE1 GLU A 26 26.499 0.219 13.000 1.00 0.00 O ATOM 407 OE2 GLU A 26 26.039 0.531 15.115 1.00 0.00 O ATOM 0 H GLU A 26 23.456 4.480 12.139 1.00 0.00 H new ATOM 0 HA GLU A 26 25.568 5.041 13.908 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.372 2.873 13.691 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.125 2.624 12.128 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.362 2.649 13.192 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.622 2.925 14.756 1.00 0.00 H new ATOM 414 N ARG A 27 26.334 5.095 10.740 1.00 0.00 N ATOM 415 CA ARG A 27 27.379 5.482 9.801 1.00 0.00 C ATOM 416 C ARG A 27 27.603 6.991 9.859 1.00 0.00 C ATOM 417 O ARG A 27 28.728 7.471 9.711 1.00 0.00 O ATOM 418 CB ARG A 27 27.023 5.047 8.375 1.00 0.00 C ATOM 419 CG ARG A 27 26.896 3.544 8.221 1.00 0.00 C ATOM 420 CD ARG A 27 26.431 3.153 6.831 1.00 0.00 C ATOM 421 NE ARG A 27 26.289 1.702 6.707 1.00 0.00 N ATOM 422 CZ ARG A 27 25.868 1.064 5.613 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.508 1.745 4.531 1.00 0.00 N ATOM 424 NH2 ARG A 27 25.801 -0.261 5.609 1.00 0.00 N ATOM 0 H ARG A 27 25.415 4.957 10.320 1.00 0.00 H new ATOM 0 HA ARG A 27 28.302 4.977 10.086 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.083 5.516 8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 27 27.788 5.412 7.689 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.859 3.076 8.426 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.192 3.162 8.960 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.477 3.634 6.616 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.145 3.515 6.091 1.00 0.00 H new ATOM 0 HE ARG A 27 26.530 1.134 7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.552 2.764 4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 27 25.188 1.249 3.699 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.071 -0.788 6.440 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.480 -0.753 4.775 1.00 0.00 H new ATOM 438 N LEU A 28 26.528 7.730 10.100 1.00 0.00 N ATOM 439 CA LEU A 28 26.594 9.184 10.201 1.00 0.00 C ATOM 440 C LEU A 28 27.430 9.615 11.398 1.00 0.00 C ATOM 441 O LEU A 28 28.123 10.636 11.345 1.00 0.00 O ATOM 442 CB LEU A 28 25.189 9.794 10.308 1.00 0.00 C ATOM 443 CG LEU A 28 24.250 9.532 9.129 1.00 0.00 C ATOM 444 CD1 LEU A 28 22.907 10.202 9.359 1.00 0.00 C ATOM 445 CD2 LEU A 28 24.869 10.015 7.828 1.00 0.00 C ATOM 0 H LEU A 28 25.593 7.344 10.230 1.00 0.00 H new ATOM 0 HA LEU A 28 27.070 9.550 9.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.717 9.412 11.214 1.00 0.00 H new ATOM 0 HB3 LEU A 28 25.292 10.872 10.432 1.00 0.00 H new ATOM 0 HG LEU A 28 24.092 8.456 9.053 1.00 0.00 H new ATOM 0 HD11 LEU A 28 22.252 10.005 8.510 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.453 9.805 10.267 1.00 0.00 H new ATOM 0 HD13 LEU A 28 23.050 11.277 9.465 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.183 9.818 7.004 1.00 0.00 H new ATOM 0 HD22 LEU A 28 25.061 11.086 7.892 1.00 0.00 H new ATOM 0 HD23 LEU A 28 25.807 9.488 7.654 1.00 0.00 H new ATOM 457 N LYS A 29 27.381 8.834 12.479 1.00 0.00 N ATOM 458 CA LYS A 29 28.144 9.170 13.667 1.00 0.00 C ATOM 459 C LYS A 29 29.635 8.992 13.417 1.00 0.00 C ATOM 460 O LYS A 29 30.450 9.752 13.939 1.00 0.00 O ATOM 461 CB LYS A 29 27.660 8.389 14.923 1.00 0.00 C ATOM 462 CG LYS A 29 27.811 6.869 14.867 1.00 0.00 C ATOM 463 CD LYS A 29 29.210 6.405 15.277 1.00 0.00 C ATOM 464 CE LYS A 29 29.338 4.890 15.189 1.00 0.00 C ATOM 465 NZ LYS A 29 30.684 4.414 15.598 1.00 0.00 N ATOM 0 H LYS A 29 26.829 7.980 12.550 1.00 0.00 H new ATOM 0 HA LYS A 29 27.967 10.223 13.885 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.210 8.757 15.789 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.609 8.624 15.089 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.072 6.409 15.523 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.599 6.523 13.856 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.954 6.873 14.633 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.420 6.731 16.296 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.583 4.426 15.823 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.137 4.569 14.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.724 3.378 15.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.404 4.835 14.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.868 4.696 16.582 1.00 0.00 H new ATOM 479 N SER A 30 30.000 8.005 12.600 1.00 0.00 N ATOM 480 CA SER A 30 31.384 7.813 12.258 1.00 0.00 C ATOM 481 C SER A 30 31.851 8.883 11.275 1.00 0.00 C ATOM 482 O SER A 30 33.017 9.253 11.273 1.00 0.00 O ATOM 483 CB SER A 30 31.622 6.402 11.712 1.00 0.00 C ATOM 484 OG SER A 30 30.540 5.967 10.908 1.00 0.00 O ATOM 0 H SER A 30 29.355 7.340 12.173 1.00 0.00 H new ATOM 0 HA SER A 30 31.979 7.916 13.165 1.00 0.00 H new ATOM 0 HB2 SER A 30 32.541 6.388 11.126 1.00 0.00 H new ATOM 0 HB3 SER A 30 31.762 5.709 12.541 1.00 0.00 H new ATOM 0 HG SER A 30 30.108 6.743 10.494 1.00 0.00 H new ATOM 490 N GLU A 31 30.926 9.394 10.446 1.00 0.00 N ATOM 491 CA GLU A 31 31.258 10.482 9.527 1.00 0.00 C ATOM 492 C GLU A 31 31.591 11.723 10.332 1.00 0.00 C ATOM 493 O GLU A 31 32.531 12.448 10.020 1.00 0.00 O ATOM 494 CB GLU A 31 30.105 10.792 8.570 1.00 0.00 C ATOM 495 CG GLU A 31 29.659 9.614 7.732 1.00 0.00 C ATOM 496 CD GLU A 31 28.855 10.034 6.526 1.00 0.00 C ATOM 497 OE1 GLU A 31 27.838 10.726 6.695 1.00 0.00 O ATOM 498 OE2 GLU A 31 29.240 9.665 5.395 1.00 0.00 O ATOM 0 H GLU A 31 29.959 9.074 10.397 1.00 0.00 H new ATOM 0 HA GLU A 31 32.113 10.171 8.927 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.255 11.154 9.149 1.00 0.00 H new ATOM 0 HB3 GLU A 31 30.407 11.602 7.906 1.00 0.00 H new ATOM 0 HG2 GLU A 31 30.534 9.054 7.404 1.00 0.00 H new ATOM 0 HG3 GLU A 31 29.061 8.941 8.346 1.00 0.00 H new