USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 0.391 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -85:sc= 0.106 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0487 (180deg=-0.309) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.447 K(o=-0.45,f=-2.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 2.052 1.411 -3.102 1.00 61.31 N ATOM 9 CA ARG A 2 1.504 2.140 -4.239 1.00 44.34 C ATOM 10 C ARG A 2 0.495 1.285 -4.999 1.00 34.22 C ATOM 11 O ARG A 2 -0.371 1.805 -5.701 1.00 73.12 O ATOM 12 CB ARG A 2 2.628 2.578 -5.181 1.00 10.24 C ATOM 13 CG ARG A 2 3.380 1.418 -5.812 1.00 5.31 C ATOM 14 CD ARG A 2 4.743 1.220 -5.166 1.00 13.43 C ATOM 15 NE ARG A 2 5.572 2.419 -5.260 1.00 24.42 N ATOM 16 CZ ARG A 2 6.805 2.499 -4.771 1.00 11.41 C ATOM 17 NH1 ARG A 2 7.348 1.457 -4.157 1.00 52.12 N ATOM 18 NH2 ARG A 2 7.497 3.625 -4.896 1.00 21.51 N ATOM 0 HA ARG A 2 0.992 3.024 -3.858 1.00 44.34 H new ATOM 0 HB2 ARG A 2 2.207 3.200 -5.971 1.00 10.24 H new ATOM 0 HB3 ARG A 2 3.333 3.199 -4.628 1.00 10.24 H new ATOM 0 HG2 ARG A 2 2.793 0.505 -5.712 1.00 5.31 H new ATOM 0 HG3 ARG A 2 3.505 1.602 -6.879 1.00 5.31 H new ATOM 0 HD2 ARG A 2 4.612 0.951 -4.118 1.00 13.43 H new ATOM 0 HD3 ARG A 2 5.255 0.387 -5.647 1.00 13.43 H new ATOM 0 HE ARG A 2 5.184 3.239 -5.726 1.00 24.42 H new ATOM 0 HH11 ARG A 2 6.819 0.590 -4.059 1.00 52.12 H new ATOM 0 HH12 ARG A 2 8.295 1.522 -3.783 1.00 52.12 H new ATOM 0 HH21 ARG A 2 7.082 4.429 -5.367 1.00 21.51 H new ATOM 0 HH22 ARG A 2 8.443 3.686 -4.521 1.00 21.51 H new ATOM 32 N GLY A 3 0.613 -0.032 -4.853 1.00 10.54 N ATOM 33 CA GLY A 3 -0.295 -0.938 -5.531 1.00 11.11 C ATOM 34 C GLY A 3 -1.261 -1.613 -4.577 1.00 42.40 C ATOM 35 O GLY A 3 -2.386 -1.943 -4.953 1.00 25.33 O ATOM 0 H GLY A 3 1.321 -0.487 -4.277 1.00 10.54 H new ATOM 0 HA2 GLY A 3 -0.858 -0.387 -6.284 1.00 11.11 H new ATOM 0 HA3 GLY A 3 0.282 -1.698 -6.058 1.00 11.11 H new ATOM 39 N ARG A 4 -0.821 -1.819 -3.340 1.00 10.00 N ATOM 40 CA ARG A 4 -1.654 -2.462 -2.330 1.00 43.44 C ATOM 41 C ARG A 4 -2.781 -1.535 -1.885 1.00 2.52 C ATOM 42 O ARG A 4 -3.898 -1.981 -1.627 1.00 53.53 O ATOM 43 CB ARG A 4 -0.806 -2.868 -1.123 1.00 74.44 C ATOM 44 CG ARG A 4 0.349 -3.792 -1.474 1.00 11.12 C ATOM 45 CD ARG A 4 0.676 -4.735 -0.327 1.00 34.33 C ATOM 46 NE ARG A 4 1.924 -4.374 0.340 1.00 33.42 N ATOM 47 CZ ARG A 4 2.378 -4.984 1.429 1.00 31.14 C ATOM 48 NH1 ARG A 4 1.690 -5.980 1.971 1.00 2.24 N ATOM 49 NH2 ARG A 4 3.523 -4.599 1.979 1.00 53.54 N ATOM 0 H ARG A 4 0.107 -1.550 -3.013 1.00 10.00 H new ATOM 0 HA ARG A 4 -2.095 -3.355 -2.773 1.00 43.44 H new ATOM 0 HB2 ARG A 4 -0.411 -1.970 -0.649 1.00 74.44 H new ATOM 0 HB3 ARG A 4 -1.445 -3.361 -0.390 1.00 74.44 H new ATOM 0 HG2 ARG A 4 0.096 -4.371 -2.362 1.00 11.12 H new ATOM 0 HG3 ARG A 4 1.229 -3.198 -1.721 1.00 11.12 H new ATOM 0 HD2 ARG A 4 -0.139 -4.721 0.397 1.00 34.33 H new ATOM 0 HD3 ARG A 4 0.749 -5.755 -0.706 1.00 34.33 H new ATOM 0 HE ARG A 4 2.477 -3.612 -0.052 1.00 33.42 H new ATOM 0 HH11 ARG A 4 0.810 -6.279 1.551 1.00 2.24 H new ATOM 0 HH12 ARG A 4 2.041 -6.447 2.807 1.00 2.24 H new ATOM 0 HH21 ARG A 4 4.056 -3.834 1.565 1.00 53.54 H new ATOM 0 HH22 ARG A 4 3.870 -5.068 2.815 1.00 53.54 H new ATOM 63 N GLU A 5 -2.478 -0.243 -1.796 1.00 61.11 N ATOM 64 CA GLU A 5 -3.466 0.746 -1.380 1.00 63.32 C ATOM 65 C GLU A 5 -4.246 1.273 -2.581 1.00 11.33 C ATOM 66 O GLU A 5 -5.202 2.034 -2.428 1.00 42.33 O ATOM 67 CB GLU A 5 -2.784 1.905 -0.652 1.00 5.53 C ATOM 68 CG GLU A 5 -3.735 2.741 0.188 1.00 54.14 C ATOM 69 CD GLU A 5 -3.727 2.342 1.650 1.00 33.14 C ATOM 70 OE1 GLU A 5 -2.630 2.278 2.243 1.00 42.25 O ATOM 71 OE2 GLU A 5 -4.819 2.093 2.203 1.00 55.41 O ATOM 0 H GLU A 5 -1.557 0.143 -2.006 1.00 61.11 H new ATOM 0 HA GLU A 5 -4.165 0.260 -0.699 1.00 63.32 H new ATOM 0 HB2 GLU A 5 -1.999 1.507 -0.009 1.00 5.53 H new ATOM 0 HB3 GLU A 5 -2.299 2.549 -1.386 1.00 5.53 H new ATOM 0 HG2 GLU A 5 -3.462 3.793 0.101 1.00 54.14 H new ATOM 0 HG3 GLU A 5 -4.746 2.641 -0.207 1.00 54.14 H new ATOM 78 N PHE A 6 -3.831 0.864 -3.775 1.00 32.10 N ATOM 79 CA PHE A 6 -4.489 1.296 -5.002 1.00 74.25 C ATOM 80 C PHE A 6 -5.542 0.282 -5.441 1.00 64.43 C ATOM 81 O PHE A 6 -6.626 0.651 -5.890 1.00 11.50 O ATOM 82 CB PHE A 6 -3.459 1.493 -6.116 1.00 51.24 C ATOM 83 CG PHE A 6 -4.073 1.795 -7.454 1.00 23.12 C ATOM 84 CD1 PHE A 6 -4.360 3.100 -7.821 1.00 30.35 C ATOM 85 CD2 PHE A 6 -4.363 0.773 -8.344 1.00 4.40 C ATOM 86 CE1 PHE A 6 -4.924 3.381 -9.051 1.00 33.24 C ATOM 87 CE2 PHE A 6 -4.926 1.048 -9.575 1.00 54.44 C ATOM 88 CZ PHE A 6 -5.209 2.354 -9.929 1.00 22.53 C ATOM 0 H PHE A 6 -3.042 0.234 -3.919 1.00 32.10 H new ATOM 0 HA PHE A 6 -4.985 2.246 -4.803 1.00 74.25 H new ATOM 0 HB2 PHE A 6 -2.789 2.307 -5.841 1.00 51.24 H new ATOM 0 HB3 PHE A 6 -2.849 0.593 -6.200 1.00 51.24 H new ATOM 0 HD1 PHE A 6 -4.140 3.907 -7.138 1.00 30.35 H new ATOM 0 HD2 PHE A 6 -4.146 -0.250 -8.072 1.00 4.40 H new ATOM 0 HE1 PHE A 6 -5.142 4.403 -9.325 1.00 33.24 H new ATOM 0 HE2 PHE A 6 -5.145 0.243 -10.261 1.00 54.44 H new ATOM 0 HZ PHE A 6 -5.652 2.571 -10.890 1.00 22.53 H new ATOM 98 N MET A 7 -5.212 -0.999 -5.309 1.00 1.04 N ATOM 99 CA MET A 7 -6.128 -2.067 -5.691 1.00 33.13 C ATOM 100 C MET A 7 -7.449 -1.946 -4.937 1.00 21.02 C ATOM 101 O MET A 7 -8.524 -2.043 -5.529 1.00 64.30 O ATOM 102 CB MET A 7 -5.495 -3.433 -5.418 1.00 74.01 C ATOM 103 CG MET A 7 -5.000 -3.599 -3.991 1.00 22.13 C ATOM 104 SD MET A 7 -4.026 -5.099 -3.764 1.00 22.52 S ATOM 105 CE MET A 7 -5.289 -6.243 -3.211 1.00 2.45 C ATOM 0 H MET A 7 -4.317 -1.322 -4.941 1.00 1.04 H new ATOM 0 HA MET A 7 -6.329 -1.975 -6.758 1.00 33.13 H new ATOM 0 HB2 MET A 7 -6.226 -4.212 -5.633 1.00 74.01 H new ATOM 0 HB3 MET A 7 -4.660 -3.581 -6.103 1.00 74.01 H new ATOM 0 HG2 MET A 7 -4.397 -2.734 -3.717 1.00 22.13 H new ATOM 0 HG3 MET A 7 -5.854 -3.619 -3.314 1.00 22.13 H new ATOM 0 HE1 MET A 7 -4.841 -7.219 -3.028 1.00 2.45 H new ATOM 0 HE2 MET A 7 -5.738 -5.872 -2.290 1.00 2.45 H new ATOM 0 HE3 MET A 7 -6.058 -6.335 -3.978 1.00 2.45 H new ATOM 115 N SER A 8 -7.361 -1.734 -3.628 1.00 4.33 N ATOM 116 CA SER A 8 -8.549 -1.604 -2.793 1.00 1.44 C ATOM 117 C SER A 8 -9.305 -0.319 -3.119 1.00 65.13 C ATOM 118 O SER A 8 -10.512 -0.339 -3.353 1.00 71.04 O ATOM 119 CB SER A 8 -8.162 -1.619 -1.312 1.00 50.35 C ATOM 120 OG SER A 8 -9.312 -1.586 -0.485 1.00 4.55 O ATOM 0 H SER A 8 -6.479 -1.649 -3.123 1.00 4.33 H new ATOM 0 HA SER A 8 -9.202 -2.452 -3.000 1.00 1.44 H new ATOM 0 HB2 SER A 8 -7.579 -2.514 -1.094 1.00 50.35 H new ATOM 0 HB3 SER A 8 -7.526 -0.762 -1.090 1.00 50.35 H new ATOM 0 HG SER A 8 -9.691 -0.682 -0.488 1.00 4.55 H new ATOM 126 N ASN A 9 -8.583 0.797 -3.133 1.00 12.11 N ATOM 127 CA ASN A 9 -9.184 2.092 -3.430 1.00 55.12 C ATOM 128 C ASN A 9 -9.856 2.078 -4.800 1.00 13.40 C ATOM 129 O ASN A 9 -10.908 2.689 -4.994 1.00 51.30 O ATOM 130 CB ASN A 9 -8.124 3.194 -3.381 1.00 22.30 C ATOM 131 CG ASN A 9 -8.700 4.565 -3.677 1.00 60.21 C ATOM 132 OD1 ASN A 9 -9.658 4.999 -3.038 1.00 11.14 O ATOM 133 ND2 ASN A 9 -8.117 5.254 -4.651 1.00 62.32 N ATOM 0 H ASN A 9 -7.582 0.830 -2.942 1.00 12.11 H new ATOM 0 HA ASN A 9 -9.943 2.294 -2.674 1.00 55.12 H new ATOM 0 HB2 ASN A 9 -7.659 3.204 -2.395 1.00 22.30 H new ATOM 0 HB3 ASN A 9 -7.338 2.970 -4.102 1.00 22.30 H new ATOM 0 HD21 ASN A 9 -8.461 6.182 -4.896 1.00 62.32 H new ATOM 0 HD22 ASN A 9 -7.325 4.855 -5.155 1.00 62.32 H new ATOM 140 N LEU A 10 -9.242 1.377 -5.747 1.00 13.43 N ATOM 141 CA LEU A 10 -9.781 1.283 -7.099 1.00 64.23 C ATOM 142 C LEU A 10 -11.258 0.905 -7.072 1.00 52.20 C ATOM 143 O LEU A 10 -12.116 1.679 -7.498 1.00 71.20 O ATOM 144 CB LEU A 10 -8.994 0.252 -7.911 1.00 51.44 C ATOM 145 CG LEU A 10 -9.257 0.242 -9.418 1.00 13.33 C ATOM 146 CD1 LEU A 10 -8.177 1.020 -10.154 1.00 32.05 C ATOM 147 CD2 LEU A 10 -9.335 -1.186 -9.936 1.00 33.31 C ATOM 0 H LEU A 10 -8.371 0.866 -5.604 1.00 13.43 H new ATOM 0 HA LEU A 10 -9.684 2.261 -7.571 1.00 64.23 H new ATOM 0 HB2 LEU A 10 -7.930 0.427 -7.749 1.00 51.44 H new ATOM 0 HB3 LEU A 10 -9.218 -0.739 -7.517 1.00 51.44 H new ATOM 0 HG LEU A 10 -10.215 0.727 -9.603 1.00 13.33 H new ATOM 0 HD11 LEU A 10 -8.381 1.002 -11.225 1.00 32.05 H new ATOM 0 HD12 LEU A 10 -8.169 2.052 -9.804 1.00 32.05 H new ATOM 0 HD13 LEU A 10 -7.206 0.564 -9.962 1.00 32.05 H new ATOM 0 HD21 LEU A 10 -9.523 -1.174 -11.010 1.00 33.31 H new ATOM 0 HD22 LEU A 10 -8.393 -1.697 -9.738 1.00 33.31 H new ATOM 0 HD23 LEU A 10 -10.146 -1.712 -9.432 1.00 33.31 H new ATOM 159 N LYS A 11 -11.549 -0.289 -6.566 1.00 53.53 N ATOM 160 CA LYS A 11 -12.923 -0.769 -6.479 1.00 52.12 C ATOM 161 C LYS A 11 -13.791 0.205 -5.688 1.00 61.22 C ATOM 162 O LYS A 11 -14.975 0.371 -5.979 1.00 2.41 O ATOM 163 CB LYS A 11 -12.961 -2.151 -5.824 1.00 34.14 C ATOM 164 CG LYS A 11 -13.786 -3.167 -6.594 1.00 74.32 C ATOM 165 CD LYS A 11 -14.194 -4.337 -5.715 1.00 25.45 C ATOM 166 CE LYS A 11 -15.629 -4.199 -5.232 1.00 75.14 C ATOM 167 NZ LYS A 11 -15.913 -5.089 -4.073 1.00 13.25 N ATOM 0 H LYS A 11 -10.851 -0.942 -6.210 1.00 53.53 H new ATOM 0 HA LYS A 11 -13.321 -0.842 -7.491 1.00 52.12 H new ATOM 0 HB2 LYS A 11 -11.942 -2.524 -5.724 1.00 34.14 H new ATOM 0 HB3 LYS A 11 -13.366 -2.055 -4.817 1.00 34.14 H new ATOM 0 HG2 LYS A 11 -14.677 -2.684 -6.995 1.00 74.32 H new ATOM 0 HG3 LYS A 11 -13.212 -3.533 -7.445 1.00 74.32 H new ATOM 0 HD2 LYS A 11 -14.085 -5.267 -6.272 1.00 25.45 H new ATOM 0 HD3 LYS A 11 -13.525 -4.399 -4.857 1.00 25.45 H new ATOM 0 HE2 LYS A 11 -15.819 -3.163 -4.950 1.00 75.14 H new ATOM 0 HE3 LYS A 11 -16.311 -4.437 -6.048 1.00 75.14 H new ATOM 0 HZ1 LYS A 11 -16.901 -4.965 -3.774 1.00 13.25 H new ATOM 0 HZ2 LYS A 11 -15.757 -6.079 -4.349 1.00 13.25 H new ATOM 0 HZ3 LYS A 11 -15.280 -4.845 -3.285 1.00 13.25 H new ATOM 181 N GLU A 12 -13.193 0.846 -4.689 1.00 30.34 N ATOM 182 CA GLU A 12 -13.913 1.803 -3.857 1.00 43.20 C ATOM 183 C GLU A 12 -14.343 3.018 -4.674 1.00 73.22 C ATOM 184 O GLU A 12 -15.361 3.647 -4.384 1.00 74.44 O ATOM 185 CB GLU A 12 -13.040 2.249 -2.682 1.00 31.22 C ATOM 186 CG GLU A 12 -12.808 1.159 -1.648 1.00 51.25 C ATOM 187 CD GLU A 12 -11.932 1.621 -0.500 1.00 50.12 C ATOM 188 OE1 GLU A 12 -12.234 2.680 0.088 1.00 1.23 O ATOM 189 OE2 GLU A 12 -10.944 0.923 -0.190 1.00 73.52 O ATOM 0 H GLU A 12 -12.213 0.720 -4.436 1.00 30.34 H new ATOM 0 HA GLU A 12 -14.806 1.311 -3.471 1.00 43.20 H new ATOM 0 HB2 GLU A 12 -12.077 2.587 -3.064 1.00 31.22 H new ATOM 0 HB3 GLU A 12 -13.509 3.105 -2.196 1.00 31.22 H new ATOM 0 HG2 GLU A 12 -13.769 0.825 -1.256 1.00 51.25 H new ATOM 0 HG3 GLU A 12 -12.344 0.299 -2.130 1.00 51.25 H new ATOM 196 N LYS A 13 -13.560 3.343 -5.697 1.00 72.13 N ATOM 197 CA LYS A 13 -13.859 4.481 -6.558 1.00 44.23 C ATOM 198 C LYS A 13 -14.738 4.060 -7.731 1.00 41.25 C ATOM 199 O LYS A 13 -15.651 4.786 -8.128 1.00 65.04 O ATOM 200 CB LYS A 13 -12.563 5.108 -7.078 1.00 24.34 C ATOM 201 CG LYS A 13 -12.594 6.626 -7.118 1.00 33.30 C ATOM 202 CD LYS A 13 -13.338 7.136 -8.341 1.00 65.43 C ATOM 203 CE LYS A 13 -13.963 8.498 -8.085 1.00 54.04 C ATOM 204 NZ LYS A 13 -15.346 8.381 -7.544 1.00 24.42 N ATOM 0 H LYS A 13 -12.713 2.834 -5.950 1.00 72.13 H new ATOM 0 HA LYS A 13 -14.401 5.219 -5.967 1.00 44.23 H new ATOM 0 HB2 LYS A 13 -11.735 4.787 -6.446 1.00 24.34 H new ATOM 0 HB3 LYS A 13 -12.364 4.731 -8.081 1.00 24.34 H new ATOM 0 HG2 LYS A 13 -13.073 7.005 -6.215 1.00 33.30 H new ATOM 0 HG3 LYS A 13 -11.575 7.012 -7.124 1.00 33.30 H new ATOM 0 HD2 LYS A 13 -12.651 7.203 -9.185 1.00 65.43 H new ATOM 0 HD3 LYS A 13 -14.115 6.424 -8.618 1.00 65.43 H new ATOM 0 HE2 LYS A 13 -13.344 9.055 -7.382 1.00 54.04 H new ATOM 0 HE3 LYS A 13 -13.983 9.069 -9.014 1.00 54.04 H new ATOM 0 HZ1 LYS A 13 -15.737 9.331 -7.383 1.00 24.42 H new ATOM 0 HZ2 LYS A 13 -15.944 7.871 -8.226 1.00 24.42 H new ATOM 0 HZ3 LYS A 13 -15.324 7.859 -6.645 1.00 24.42 H new ATOM 218 N LEU A 14 -14.459 2.884 -8.282 1.00 23.34 N ATOM 219 CA LEU A 14 -15.226 2.365 -9.409 1.00 43.00 C ATOM 220 C LEU A 14 -16.719 2.368 -9.099 1.00 31.20 C ATOM 221 O LEU A 14 -17.548 2.558 -9.989 1.00 43.21 O ATOM 222 CB LEU A 14 -14.767 0.947 -9.754 1.00 34.24 C ATOM 223 CG LEU A 14 -13.328 0.809 -10.250 1.00 23.42 C ATOM 224 CD1 LEU A 14 -12.817 -0.605 -10.019 1.00 22.03 C ATOM 225 CD2 LEU A 14 -13.234 1.177 -11.723 1.00 43.52 C ATOM 0 H LEU A 14 -13.707 2.271 -7.966 1.00 23.34 H new ATOM 0 HA LEU A 14 -15.051 3.015 -10.266 1.00 43.00 H new ATOM 0 HB2 LEU A 14 -14.886 0.323 -8.869 1.00 34.24 H new ATOM 0 HB3 LEU A 14 -15.433 0.547 -10.518 1.00 34.24 H new ATOM 0 HG LEU A 14 -12.701 1.497 -9.683 1.00 23.42 H new ATOM 0 HD11 LEU A 14 -11.791 -0.684 -10.378 1.00 22.03 H new ATOM 0 HD12 LEU A 14 -12.847 -0.833 -8.954 1.00 22.03 H new ATOM 0 HD13 LEU A 14 -13.446 -1.312 -10.559 1.00 22.03 H new ATOM 0 HD21 LEU A 14 -12.202 1.073 -12.059 1.00 43.52 H new ATOM 0 HD22 LEU A 14 -13.874 0.514 -12.305 1.00 43.52 H new ATOM 0 HD23 LEU A 14 -13.558 2.208 -11.862 1.00 43.52 H new ATOM 237 N SER A 15 -17.055 2.158 -7.830 1.00 73.53 N ATOM 238 CA SER A 15 -18.449 2.134 -7.403 1.00 12.23 C ATOM 239 C SER A 15 -19.108 3.492 -7.625 1.00 55.01 C ATOM 240 O SER A 15 -20.324 3.585 -7.787 1.00 15.35 O ATOM 241 CB SER A 15 -18.545 1.744 -5.927 1.00 35.44 C ATOM 242 OG SER A 15 -18.384 2.875 -5.088 1.00 71.52 O ATOM 0 H SER A 15 -16.381 2.002 -7.080 1.00 73.53 H new ATOM 0 HA SER A 15 -18.975 1.391 -8.003 1.00 12.23 H new ATOM 0 HB2 SER A 15 -19.511 1.278 -5.733 1.00 35.44 H new ATOM 0 HB3 SER A 15 -17.781 1.002 -5.693 1.00 35.44 H new ATOM 0 HG SER A 15 -17.429 3.040 -4.942 1.00 71.52 H new ATOM 248 N GLY A 16 -18.295 4.544 -7.632 1.00 71.10 N ATOM 249 CA GLY A 16 -18.816 5.883 -7.835 1.00 50.10 C ATOM 250 C GLY A 16 -18.554 6.401 -9.235 1.00 44.22 C ATOM 251 O GLY A 16 -19.383 7.106 -9.810 1.00 75.20 O ATOM 0 H GLY A 16 -17.285 4.493 -7.501 1.00 71.10 H new ATOM 0 HA2 GLY A 16 -19.889 5.884 -7.645 1.00 50.10 H new ATOM 0 HA3 GLY A 16 -18.363 6.559 -7.110 1.00 50.10 H new ATOM 255 N VAL A 17 -17.395 6.053 -9.786 1.00 2.22 N ATOM 256 CA VAL A 17 -17.025 6.488 -11.127 1.00 43.33 C ATOM 257 C VAL A 17 -18.117 6.150 -12.136 1.00 10.44 C ATOM 258 O VAL A 17 -18.266 6.823 -13.156 1.00 2.42 O ATOM 259 CB VAL A 17 -15.703 5.841 -11.582 1.00 51.25 C ATOM 260 CG1 VAL A 17 -15.960 4.467 -12.182 1.00 21.13 C ATOM 261 CG2 VAL A 17 -14.985 6.740 -12.578 1.00 13.22 C ATOM 0 H VAL A 17 -16.696 5.471 -9.324 1.00 2.22 H new ATOM 0 HA VAL A 17 -16.896 7.570 -11.084 1.00 43.33 H new ATOM 0 HB VAL A 17 -15.061 5.717 -10.710 1.00 51.25 H new ATOM 0 HG11 VAL A 17 -15.015 4.025 -12.498 1.00 21.13 H new ATOM 0 HG12 VAL A 17 -16.429 3.826 -11.435 1.00 21.13 H new ATOM 0 HG13 VAL A 17 -16.621 4.564 -13.043 1.00 21.13 H new ATOM 0 HG21 VAL A 17 -14.053 6.267 -12.889 1.00 13.22 H new ATOM 0 HG22 VAL A 17 -15.620 6.898 -13.450 1.00 13.22 H new ATOM 0 HG23 VAL A 17 -14.767 7.700 -12.110 1.00 13.22 H new ATOM 271 N LYS A 18 -18.881 5.103 -11.843 1.00 43.05 N ATOM 272 CA LYS A 18 -19.962 4.675 -12.723 1.00 31.01 C ATOM 273 C LYS A 18 -21.077 5.715 -12.761 1.00 1.44 C ATOM 274 O LYS A 18 -21.727 5.904 -13.788 1.00 72.30 O ATOM 275 CB LYS A 18 -20.522 3.329 -12.258 1.00 71.44 C ATOM 276 CG LYS A 18 -19.681 2.139 -12.688 1.00 52.14 C ATOM 277 CD LYS A 18 -20.072 0.879 -11.935 1.00 62.42 C ATOM 278 CE LYS A 18 -19.067 -0.240 -12.162 1.00 24.22 C ATOM 279 NZ LYS A 18 -19.299 -1.389 -11.244 1.00 33.34 N ATOM 0 H LYS A 18 -18.771 4.535 -11.003 1.00 43.05 H new ATOM 0 HA LYS A 18 -19.557 4.566 -13.729 1.00 31.01 H new ATOM 0 HB2 LYS A 18 -20.601 3.334 -11.171 1.00 71.44 H new ATOM 0 HB3 LYS A 18 -21.532 3.210 -12.650 1.00 71.44 H new ATOM 0 HG2 LYS A 18 -19.801 1.976 -13.759 1.00 52.14 H new ATOM 0 HG3 LYS A 18 -18.627 2.355 -12.514 1.00 52.14 H new ATOM 0 HD2 LYS A 18 -20.141 1.097 -10.869 1.00 62.42 H new ATOM 0 HD3 LYS A 18 -21.061 0.553 -12.258 1.00 62.42 H new ATOM 0 HE2 LYS A 18 -19.131 -0.582 -13.195 1.00 24.22 H new ATOM 0 HE3 LYS A 18 -18.057 0.144 -12.016 1.00 24.22 H new ATOM 0 HZ1 LYS A 18 -18.594 -2.130 -11.430 1.00 33.34 H new ATOM 0 HZ2 LYS A 18 -19.212 -1.069 -10.258 1.00 33.34 H new ATOM 0 HZ3 LYS A 18 -20.253 -1.772 -11.401 1.00 33.34 H new ATOM 293 N GLU A 19 -21.290 6.389 -11.634 1.00 73.33 N ATOM 294 CA GLU A 19 -22.326 7.411 -11.541 1.00 34.53 C ATOM 295 C GLU A 19 -22.205 8.415 -12.683 1.00 5.12 C ATOM 296 O GLU A 19 -23.203 8.954 -13.160 1.00 51.41 O ATOM 297 CB GLU A 19 -22.238 8.136 -10.197 1.00 2.53 C ATOM 298 CG GLU A 19 -21.239 9.281 -10.188 1.00 2.30 C ATOM 299 CD GLU A 19 -20.787 9.651 -8.788 1.00 73.14 C ATOM 300 OE1 GLU A 19 -21.640 9.668 -7.876 1.00 1.12 O ATOM 301 OE2 GLU A 19 -19.582 9.923 -8.605 1.00 55.25 O ATOM 0 H GLU A 19 -20.760 6.246 -10.775 1.00 73.33 H new ATOM 0 HA GLU A 19 -23.295 6.918 -11.617 1.00 34.53 H new ATOM 0 HB2 GLU A 19 -23.223 8.523 -9.937 1.00 2.53 H new ATOM 0 HB3 GLU A 19 -21.963 7.419 -9.424 1.00 2.53 H new ATOM 0 HG2 GLU A 19 -20.370 9.005 -10.785 1.00 2.30 H new ATOM 0 HG3 GLU A 19 -21.688 10.153 -10.663 1.00 2.30 H new ATOM 308 N LYS A 20 -20.973 8.662 -13.116 1.00 52.54 N ATOM 309 CA LYS A 20 -20.718 9.601 -14.203 1.00 11.24 C ATOM 310 C LYS A 20 -20.350 8.862 -15.485 1.00 41.22 C ATOM 311 O LYS A 20 -20.789 9.232 -16.574 1.00 10.55 O ATOM 312 CB LYS A 20 -19.595 10.566 -13.817 1.00 4.10 C ATOM 313 CG LYS A 20 -19.085 11.402 -14.978 1.00 73.04 C ATOM 314 CD LYS A 20 -19.056 12.881 -14.631 1.00 34.23 C ATOM 315 CE LYS A 20 -20.437 13.508 -14.748 1.00 40.21 C ATOM 316 NZ LYS A 20 -20.891 13.590 -16.164 1.00 64.42 N ATOM 0 H LYS A 20 -20.136 8.225 -12.731 1.00 52.54 H new ATOM 0 HA LYS A 20 -21.631 10.169 -14.382 1.00 11.24 H new ATOM 0 HB2 LYS A 20 -19.953 11.231 -13.031 1.00 4.10 H new ATOM 0 HB3 LYS A 20 -18.765 9.996 -13.399 1.00 4.10 H new ATOM 0 HG2 LYS A 20 -18.083 11.072 -15.252 1.00 73.04 H new ATOM 0 HG3 LYS A 20 -19.722 11.244 -15.848 1.00 73.04 H new ATOM 0 HD2 LYS A 20 -18.681 13.010 -13.616 1.00 34.23 H new ATOM 0 HD3 LYS A 20 -18.363 13.398 -15.295 1.00 34.23 H new ATOM 0 HE2 LYS A 20 -21.152 12.922 -14.171 1.00 40.21 H new ATOM 0 HE3 LYS A 20 -20.420 14.508 -14.314 1.00 40.21 H new ATOM 0 HZ1 LYS A 20 -21.657 14.289 -16.243 1.00 64.42 H new ATOM 0 HZ2 LYS A 20 -20.095 13.879 -16.768 1.00 64.42 H new ATOM 0 HZ3 LYS A 20 -21.239 12.659 -16.471 1.00 64.42 H new ATOM 330 N MET A 21 -19.543 7.815 -15.349 1.00 2.24 N ATOM 331 CA MET A 21 -19.118 7.023 -16.497 1.00 75.01 C ATOM 332 C MET A 21 -20.319 6.395 -17.198 1.00 51.51 C ATOM 333 O MET A 21 -20.681 6.792 -18.306 1.00 35.10 O ATOM 334 CB MET A 21 -18.142 5.931 -16.057 1.00 64.24 C ATOM 335 CG MET A 21 -17.940 4.841 -17.098 1.00 31.12 C ATOM 336 SD MET A 21 -16.825 3.540 -16.534 1.00 54.54 S ATOM 337 CE MET A 21 -17.342 2.178 -17.576 1.00 24.43 C ATOM 0 H MET A 21 -19.170 7.495 -14.455 1.00 2.24 H new ATOM 0 HA MET A 21 -18.615 7.688 -17.200 1.00 75.01 H new ATOM 0 HB2 MET A 21 -17.179 6.387 -15.828 1.00 64.24 H new ATOM 0 HB3 MET A 21 -18.507 5.478 -15.135 1.00 64.24 H new ATOM 0 HG2 MET A 21 -18.905 4.402 -17.351 1.00 31.12 H new ATOM 0 HG3 MET A 21 -17.542 5.285 -18.011 1.00 31.12 H new ATOM 0 HE1 MET A 21 -16.744 1.296 -17.346 1.00 24.43 H new ATOM 0 HE2 MET A 21 -18.394 1.960 -17.394 1.00 24.43 H new ATOM 0 HE3 MET A 21 -17.203 2.448 -18.623 1.00 24.43 H new ATOM 347 N LYS A 22 -20.933 5.414 -16.546 1.00 22.20 N ATOM 348 CA LYS A 22 -22.093 4.731 -17.106 1.00 15.45 C ATOM 349 C LYS A 22 -23.162 5.734 -17.530 1.00 1.02 C ATOM 350 O LYS A 22 -23.959 5.463 -18.427 1.00 2.30 O ATOM 351 CB LYS A 22 -22.676 3.751 -16.085 1.00 4.02 C ATOM 352 CG LYS A 22 -23.854 2.952 -16.613 1.00 35.13 C ATOM 353 CD LYS A 22 -25.101 3.176 -15.773 1.00 22.22 C ATOM 354 CE LYS A 22 -26.171 2.139 -16.076 1.00 71.51 C ATOM 355 NZ LYS A 22 -27.534 2.738 -16.096 1.00 72.35 N ATOM 0 H LYS A 22 -20.646 5.074 -15.628 1.00 22.20 H new ATOM 0 HA LYS A 22 -21.767 4.178 -17.987 1.00 15.45 H new ATOM 0 HB2 LYS A 22 -21.893 3.062 -15.768 1.00 4.02 H new ATOM 0 HB3 LYS A 22 -22.991 4.305 -15.201 1.00 4.02 H new ATOM 0 HG2 LYS A 22 -24.054 3.236 -17.646 1.00 35.13 H new ATOM 0 HG3 LYS A 22 -23.603 1.891 -16.617 1.00 35.13 H new ATOM 0 HD2 LYS A 22 -24.841 3.134 -14.715 1.00 22.22 H new ATOM 0 HD3 LYS A 22 -25.495 4.174 -15.964 1.00 22.22 H new ATOM 0 HE2 LYS A 22 -25.964 1.675 -17.040 1.00 71.51 H new ATOM 0 HE3 LYS A 22 -26.133 1.348 -15.327 1.00 71.51 H new ATOM 0 HZ1 LYS A 22 -28.235 1.999 -16.306 1.00 72.35 H new ATOM 0 HZ2 LYS A 22 -27.742 3.159 -15.168 1.00 72.35 H new ATOM 0 HZ3 LYS A 22 -27.578 3.475 -16.828 1.00 72.35 H new ATOM 369 N ASN A 23 -23.171 6.893 -16.879 1.00 41.14 N ATOM 370 CA ASN A 23 -24.141 7.937 -17.191 1.00 32.55 C ATOM 371 C ASN A 23 -23.813 8.606 -18.522 1.00 25.43 C ATOM 372 O ASN A 23 -24.655 8.679 -19.416 1.00 70.31 O ATOM 373 CB ASN A 23 -24.171 8.983 -16.075 1.00 34.03 C ATOM 374 CG ASN A 23 -25.331 9.949 -16.219 1.00 53.14 C ATOM 375 OD1 ASN A 23 -25.887 10.111 -17.306 1.00 2.10 O ATOM 376 ND2 ASN A 23 -25.702 10.597 -15.121 1.00 31.20 N ATOM 0 H ASN A 23 -22.518 7.133 -16.133 1.00 41.14 H new ATOM 0 HA ASN A 23 -25.124 7.472 -17.272 1.00 32.55 H new ATOM 0 HB2 ASN A 23 -24.239 8.480 -15.111 1.00 34.03 H new ATOM 0 HB3 ASN A 23 -23.235 9.541 -16.078 1.00 34.03 H new ATOM 0 HD21 ASN A 23 -26.476 11.260 -15.157 1.00 31.20 H new ATOM 0 HD22 ASN A 23 -25.213 10.432 -14.241 1.00 31.20 H new ATOM 383 N SER A 24 -22.582 9.092 -18.645 1.00 63.14 N ATOM 384 CA SER A 24 -22.142 9.758 -19.866 1.00 21.22 C ATOM 385 C SER A 24 -20.653 9.524 -20.106 1.00 15.30 C ATOM 386 O SER A 24 -19.813 9.947 -19.313 1.00 72.44 O ATOM 387 CB SER A 24 -22.428 11.259 -19.784 1.00 63.44 C ATOM 388 OG SER A 24 -22.757 11.785 -21.058 1.00 64.13 O ATOM 0 H SER A 24 -21.872 9.037 -17.915 1.00 63.14 H new ATOM 0 HA SER A 24 -22.698 9.335 -20.703 1.00 21.22 H new ATOM 0 HB2 SER A 24 -23.249 11.439 -19.090 1.00 63.44 H new ATOM 0 HB3 SER A 24 -21.555 11.778 -19.387 1.00 63.44 H new ATOM 0 HG SER A 24 -22.937 12.745 -20.979 1.00 64.13 H new