USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 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 1 SER N :NH3+ -107:sc= 0.138 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= 0.93 (180deg=0.753) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= 1.07 (180deg=0.793) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.903 3.224 6.785 1.00 0.00 N ATOM 2 CA SER A 1 17.257 3.613 7.141 1.00 0.00 C ATOM 3 C SER A 1 17.227 4.613 8.299 1.00 0.00 C ATOM 4 O SER A 1 16.172 5.155 8.628 1.00 0.00 O ATOM 5 CB SER A 1 17.990 4.213 5.940 1.00 0.00 C ATOM 6 OG SER A 1 17.325 5.365 5.429 1.00 0.00 O ATOM 0 H1 SER A 1 15.725 2.251 7.108 1.00 0.00 H new ATOM 0 H2 SER A 1 15.226 3.869 7.240 1.00 0.00 H new ATOM 0 H3 SER A 1 15.788 3.273 5.753 1.00 0.00 H new ATOM 0 HA SER A 1 17.799 2.721 7.455 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.006 4.480 6.232 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.072 3.463 5.153 1.00 0.00 H new ATOM 0 HG SER A 1 17.825 5.719 4.664 1.00 0.00 H new ATOM 12 N MET A 2 18.395 4.826 8.885 1.00 0.00 N ATOM 13 CA MET A 2 18.533 5.815 9.941 1.00 0.00 C ATOM 14 C MET A 2 17.505 5.580 11.050 1.00 0.00 C ATOM 15 O MET A 2 16.544 6.336 11.180 1.00 0.00 O ATOM 16 CB MET A 2 18.344 7.217 9.358 1.00 0.00 C ATOM 17 CG MET A 2 19.462 7.554 8.369 1.00 0.00 C ATOM 18 SD MET A 2 19.233 9.205 7.730 1.00 0.00 S ATOM 19 CE MET A 2 20.664 9.328 6.670 1.00 0.00 C ATOM 0 H MET A 2 19.255 4.331 8.649 1.00 0.00 H new ATOM 0 HA MET A 2 19.531 5.723 10.370 1.00 0.00 H new ATOM 0 HB2 MET A 2 17.378 7.279 8.856 1.00 0.00 H new ATOM 0 HB3 MET A 2 18.332 7.951 10.163 1.00 0.00 H new ATOM 0 HG2 MET A 2 20.431 7.477 8.862 1.00 0.00 H new ATOM 0 HG3 MET A 2 19.463 6.835 7.550 1.00 0.00 H new ATOM 0 HE1 MET A 2 20.677 10.306 6.188 1.00 0.00 H new ATOM 0 HE2 MET A 2 21.569 9.205 7.265 1.00 0.00 H new ATOM 0 HE3 MET A 2 20.621 8.549 5.909 1.00 0.00 H new ATOM 29 N TRP A 3 17.741 4.528 11.819 1.00 0.00 N ATOM 30 CA TRP A 3 16.839 4.175 12.902 1.00 0.00 C ATOM 31 C TRP A 3 17.066 5.162 14.049 1.00 0.00 C ATOM 32 O TRP A 3 18.197 5.576 14.300 1.00 0.00 O ATOM 33 CB TRP A 3 17.031 2.716 13.322 1.00 0.00 C ATOM 34 CG TRP A 3 16.749 1.705 12.208 1.00 0.00 C ATOM 35 CD1 TRP A 3 15.574 1.157 11.870 1.00 0.00 C ATOM 36 CD2 TRP A 3 17.713 1.140 11.295 1.00 0.00 C ATOM 37 NE1 TRP A 3 15.709 0.284 10.810 1.00 0.00 N ATOM 38 CE2 TRP A 3 17.051 0.274 10.449 1.00 0.00 C ATOM 39 CE3 TRP A 3 19.098 1.356 11.187 1.00 0.00 C ATOM 40 CZ2 TRP A 3 17.694 -0.447 9.435 1.00 0.00 C ATOM 41 CZ3 TRP A 3 19.725 0.628 10.168 1.00 0.00 C ATOM 42 CH2 TRP A 3 19.073 -0.249 9.308 1.00 0.00 C ATOM 0 H TRP A 3 18.544 3.908 11.714 1.00 0.00 H new ATOM 0 HA TRP A 3 15.801 4.251 12.579 1.00 0.00 H new ATOM 0 HB2 TRP A 3 18.055 2.581 13.671 1.00 0.00 H new ATOM 0 HB3 TRP A 3 16.376 2.503 14.167 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.638 1.372 12.365 1.00 0.00 H new ATOM 0 HE1 TRP A 3 14.962 -0.255 10.372 1.00 0.00 H new ATOM 0 HE3 TRP A 3 19.636 2.030 11.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.154 -1.120 8.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 20.790 0.757 10.041 1.00 0.00 H new ATOM 0 HH2 TRP A 3 19.629 -0.775 8.546 1.00 0.00 H new ATOM 53 N SER A 4 15.974 5.508 14.714 1.00 0.00 N ATOM 54 CA SER A 4 16.038 6.450 15.819 1.00 0.00 C ATOM 55 C SER A 4 16.905 5.879 16.943 1.00 0.00 C ATOM 56 O SER A 4 16.824 4.691 17.251 1.00 0.00 O ATOM 57 CB SER A 4 14.639 6.781 16.342 1.00 0.00 C ATOM 58 OG SER A 4 13.869 5.606 16.587 1.00 0.00 O ATOM 0 H SER A 4 15.040 5.153 14.509 1.00 0.00 H new ATOM 0 HA SER A 4 16.488 7.374 15.456 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.723 7.358 17.263 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.121 7.410 15.618 1.00 0.00 H new ATOM 0 HG SER A 4 12.983 5.859 16.921 1.00 0.00 H new ATOM 64 N GLY A 5 17.714 6.752 17.525 1.00 0.00 N ATOM 65 CA GLY A 5 18.649 6.334 18.555 1.00 0.00 C ATOM 66 C GLY A 5 19.977 5.886 17.940 1.00 0.00 C ATOM 67 O GLY A 5 21.025 6.461 18.230 1.00 0.00 O ATOM 0 H GLY A 5 17.741 7.747 17.303 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.824 7.157 19.248 1.00 0.00 H new ATOM 0 HA3 GLY A 5 18.218 5.517 19.133 1.00 0.00 H new ATOM 71 N MET A 6 19.889 4.863 17.103 1.00 0.00 N ATOM 72 CA MET A 6 21.070 4.333 16.442 1.00 0.00 C ATOM 73 C MET A 6 21.745 5.406 15.584 1.00 0.00 C ATOM 74 O MET A 6 22.970 5.489 15.538 1.00 0.00 O ATOM 75 CB MET A 6 20.673 3.147 15.561 1.00 0.00 C ATOM 76 CG MET A 6 21.911 2.400 15.058 1.00 0.00 C ATOM 77 SD MET A 6 21.417 0.955 14.134 1.00 0.00 S ATOM 78 CE MET A 6 23.013 0.207 13.853 1.00 0.00 C ATOM 0 H MET A 6 19.018 4.387 16.867 1.00 0.00 H new ATOM 0 HA MET A 6 21.777 4.008 17.205 1.00 0.00 H new ATOM 0 HB2 MET A 6 20.037 2.466 16.127 1.00 0.00 H new ATOM 0 HB3 MET A 6 20.087 3.500 14.712 1.00 0.00 H new ATOM 0 HG2 MET A 6 22.512 3.057 14.429 1.00 0.00 H new ATOM 0 HG3 MET A 6 22.537 2.107 15.901 1.00 0.00 H new ATOM 0 HE1 MET A 6 22.888 -0.714 13.284 1.00 0.00 H new ATOM 0 HE2 MET A 6 23.644 0.897 13.293 1.00 0.00 H new ATOM 0 HE3 MET A 6 23.483 -0.019 14.810 1.00 0.00 H new ATOM 88 N TRP A 7 20.913 6.199 14.923 1.00 0.00 N ATOM 89 CA TRP A 7 21.414 7.238 14.040 1.00 0.00 C ATOM 90 C TRP A 7 22.161 8.264 14.893 1.00 0.00 C ATOM 91 O TRP A 7 23.230 8.736 14.509 1.00 0.00 O ATOM 92 CB TRP A 7 20.278 7.854 13.220 1.00 0.00 C ATOM 93 CG TRP A 7 20.742 8.891 12.195 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.964 9.037 11.664 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.937 9.927 11.595 1.00 0.00 C ATOM 96 NE1 TRP A 7 22.004 10.087 10.770 1.00 0.00 N ATOM 97 CE2 TRP A 7 20.732 10.645 10.727 1.00 0.00 C ATOM 98 CE3 TRP A 7 18.580 10.246 11.780 1.00 0.00 C ATOM 99 CZ2 TRP A 7 20.262 11.729 9.974 1.00 0.00 C ATOM 100 CZ3 TRP A 7 18.125 11.331 11.021 1.00 0.00 C ATOM 101 CH2 TRP A 7 18.914 12.065 10.142 1.00 0.00 C ATOM 0 H TRP A 7 19.896 6.142 14.982 1.00 0.00 H new ATOM 0 HA TRP A 7 22.108 6.823 13.310 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.745 7.057 12.700 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.566 8.323 13.899 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.811 8.411 11.906 1.00 0.00 H new ATOM 0 HE1 TRP A 7 22.818 10.397 10.238 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.939 9.697 12.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 20.905 12.276 9.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 17.089 11.618 11.125 1.00 0.00 H new ATOM 0 HH2 TRP A 7 18.488 12.891 9.591 1.00 0.00 H new ATOM 112 N ARG A 8 21.568 8.581 16.035 1.00 0.00 N ATOM 113 CA ARG A 8 22.124 9.599 16.910 1.00 0.00 C ATOM 114 C ARG A 8 23.447 9.117 17.510 1.00 0.00 C ATOM 115 O ARG A 8 24.374 9.905 17.692 1.00 0.00 O ATOM 116 CB ARG A 8 21.155 9.942 18.042 1.00 0.00 C ATOM 117 CG ARG A 8 19.934 10.696 17.508 1.00 0.00 C ATOM 118 CD ARG A 8 19.000 11.103 18.650 1.00 0.00 C ATOM 119 NE ARG A 8 17.863 11.887 18.117 1.00 0.00 N ATOM 120 CZ ARG A 8 16.883 12.399 18.874 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.891 12.207 20.200 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.895 13.103 18.306 1.00 0.00 N ATOM 0 H ARG A 8 20.708 8.151 16.374 1.00 0.00 H new ATOM 0 HA ARG A 8 22.296 10.493 16.311 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.833 9.027 18.540 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.664 10.550 18.790 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.259 11.583 16.965 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.395 10.068 16.799 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.631 10.215 19.164 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.547 11.693 19.386 1.00 0.00 H new ATOM 0 HE ARG A 8 17.823 12.048 17.110 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.643 11.671 20.633 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.145 12.597 20.776 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.888 13.250 17.297 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.149 13.492 18.883 1.00 0.00 H new ATOM 136 N ARG A 9 23.493 7.825 17.800 1.00 0.00 N ATOM 137 CA ARG A 9 24.708 7.216 18.314 1.00 0.00 C ATOM 138 C ARG A 9 25.798 7.218 17.241 1.00 0.00 C ATOM 139 O ARG A 9 26.975 7.397 17.549 1.00 0.00 O ATOM 140 CB ARG A 9 24.452 5.778 18.770 1.00 0.00 C ATOM 141 CG ARG A 9 23.715 5.749 20.110 1.00 0.00 C ATOM 142 CD ARG A 9 23.340 4.318 20.500 1.00 0.00 C ATOM 143 NE ARG A 9 22.656 4.313 21.813 1.00 0.00 N ATOM 144 CZ ARG A 9 22.189 3.210 22.412 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.337 2.014 21.825 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.575 3.301 23.599 1.00 0.00 N ATOM 0 H ARG A 9 22.708 7.183 17.689 1.00 0.00 H new ATOM 0 HA ARG A 9 25.037 7.804 19.171 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.864 5.253 18.017 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.400 5.248 18.861 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.344 6.187 20.884 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.815 6.360 20.047 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.690 3.884 19.740 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.235 3.698 20.545 1.00 0.00 H new ATOM 0 HE ARG A 9 22.533 5.205 22.291 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.806 1.944 20.922 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.981 1.174 22.282 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.463 4.211 24.047 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.219 2.461 24.055 1.00 0.00 H new ATOM 160 N LYS A 10 25.368 7.016 16.005 1.00 0.00 N ATOM 161 CA LYS A 10 26.290 7.020 14.882 1.00 0.00 C ATOM 162 C LYS A 10 26.859 8.428 14.699 1.00 0.00 C ATOM 163 O LYS A 10 28.048 8.590 14.425 1.00 0.00 O ATOM 164 CB LYS A 10 25.610 6.464 13.630 1.00 0.00 C ATOM 165 CG LYS A 10 25.687 4.937 13.596 1.00 0.00 C ATOM 166 CD LYS A 10 24.889 4.372 12.419 1.00 0.00 C ATOM 167 CE LYS A 10 25.636 4.578 11.100 1.00 0.00 C ATOM 168 NZ LYS A 10 24.901 3.945 9.982 1.00 0.00 N ATOM 0 H LYS A 10 24.393 6.848 15.756 1.00 0.00 H new ATOM 0 HA LYS A 10 27.134 6.359 15.079 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.567 6.780 13.608 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.086 6.875 12.740 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.728 4.624 13.517 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.301 4.529 14.530 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.707 3.309 12.576 1.00 0.00 H new ATOM 0 HD3 LYS A 10 23.915 4.858 12.369 1.00 0.00 H new ATOM 0 HE2 LYS A 10 25.756 5.644 10.906 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.637 4.152 11.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.422 4.095 9.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 24.808 2.925 10.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.955 4.370 9.904 1.00 0.00 H new ATOM 182 N LEU A 11 25.984 9.411 14.857 1.00 0.00 N ATOM 183 CA LEU A 11 26.381 10.799 14.697 1.00 0.00 C ATOM 184 C LEU A 11 27.318 11.193 15.841 1.00 0.00 C ATOM 185 O LEU A 11 28.254 11.966 15.643 1.00 0.00 O ATOM 186 CB LEU A 11 25.149 11.698 14.575 1.00 0.00 C ATOM 187 CG LEU A 11 24.367 11.589 13.264 1.00 0.00 C ATOM 188 CD1 LEU A 11 22.954 12.156 13.420 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.127 12.253 12.115 1.00 0.00 C ATOM 0 H LEU A 11 25.002 9.273 15.094 1.00 0.00 H new ATOM 0 HA LEU A 11 26.937 10.931 13.769 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.473 11.468 15.399 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.465 12.733 14.702 1.00 0.00 H new ATOM 0 HG LEU A 11 24.265 10.533 13.014 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.420 12.066 12.474 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.422 11.600 14.192 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.013 13.206 13.705 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.549 12.161 11.195 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.282 13.308 12.343 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.093 11.764 11.987 1.00 0.00 H new ATOM 201 N LYS A 12 27.035 10.642 17.012 1.00 0.00 N ATOM 202 CA LYS A 12 27.848 10.916 18.184 1.00 0.00 C ATOM 203 C LYS A 12 29.241 10.314 17.985 1.00 0.00 C ATOM 204 O LYS A 12 30.245 10.938 18.326 1.00 0.00 O ATOM 205 CB LYS A 12 27.143 10.426 19.451 1.00 0.00 C ATOM 206 CG LYS A 12 28.000 10.690 20.692 1.00 0.00 C ATOM 207 CD LYS A 12 27.228 10.362 21.971 1.00 0.00 C ATOM 208 CE LYS A 12 28.087 10.618 23.211 1.00 0.00 C ATOM 209 NZ LYS A 12 27.326 10.308 24.442 1.00 0.00 N ATOM 0 H LYS A 12 26.254 10.007 17.174 1.00 0.00 H new ATOM 0 HA LYS A 12 27.979 11.990 18.314 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.182 10.929 19.555 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.937 9.359 19.367 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.908 10.088 20.646 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.311 11.735 20.708 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.323 10.968 22.019 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.912 9.319 21.952 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.988 10.006 23.169 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.410 11.659 23.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.924 10.487 25.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.479 10.910 24.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.039 9.308 24.431 1.00 0.00 H new ATOM 223 N LYS A 13 29.257 9.111 17.432 1.00 0.00 N ATOM 224 CA LYS A 13 30.508 8.409 17.203 1.00 0.00 C ATOM 225 C LYS A 13 31.315 9.148 16.134 1.00 0.00 C ATOM 226 O LYS A 13 32.533 9.271 16.245 1.00 0.00 O ATOM 227 CB LYS A 13 30.245 6.939 16.869 1.00 0.00 C ATOM 228 CG LYS A 13 31.557 6.158 16.759 1.00 0.00 C ATOM 229 CD LYS A 13 31.291 4.665 16.557 1.00 0.00 C ATOM 230 CE LYS A 13 32.603 3.883 16.457 1.00 0.00 C ATOM 231 NZ LYS A 13 32.333 2.436 16.302 1.00 0.00 N ATOM 0 H LYS A 13 28.423 8.604 17.135 1.00 0.00 H new ATOM 0 HA LYS A 13 31.112 8.402 18.110 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.616 6.494 17.640 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.696 6.868 15.930 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.144 6.542 15.925 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.150 6.307 17.662 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.698 4.282 17.387 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.704 4.516 15.650 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.184 4.243 15.608 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.204 4.053 17.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.234 1.920 16.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.797 2.093 17.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.778 2.277 15.437 1.00 0.00 H new ATOM 245 N LEU A 14 30.601 9.620 15.122 1.00 0.00 N ATOM 246 CA LEU A 14 31.231 10.369 14.048 1.00 0.00 C ATOM 247 C LEU A 14 31.874 11.633 14.622 1.00 0.00 C ATOM 248 O LEU A 14 33.047 11.905 14.373 1.00 0.00 O ATOM 249 CB LEU A 14 30.227 10.645 12.926 1.00 0.00 C ATOM 250 CG LEU A 14 30.786 11.332 11.680 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.796 10.434 10.965 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.657 11.781 10.748 1.00 0.00 C ATOM 0 H LEU A 14 29.593 9.498 15.023 1.00 0.00 H new ATOM 0 HA LEU A 14 32.030 9.783 13.593 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.780 9.698 12.625 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.424 11.263 13.328 1.00 0.00 H new ATOM 0 HG LEU A 14 31.320 12.229 11.995 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.178 10.947 10.082 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.622 10.207 11.639 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.309 9.507 10.663 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.082 12.267 9.870 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.075 10.913 10.437 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.009 12.483 11.273 1.00 0.00 H new ATOM 264 N ARG A 15 31.077 12.371 15.380 1.00 0.00 N ATOM 265 CA ARG A 15 31.563 13.584 16.017 1.00 0.00 C ATOM 266 C ARG A 15 32.825 13.288 16.829 1.00 0.00 C ATOM 267 O ARG A 15 33.860 13.923 16.629 1.00 0.00 O ATOM 268 CB ARG A 15 30.500 14.185 16.938 1.00 0.00 C ATOM 269 CG ARG A 15 29.692 15.264 16.214 1.00 0.00 C ATOM 270 CD ARG A 15 28.594 15.826 17.118 1.00 0.00 C ATOM 271 NE ARG A 15 27.839 16.880 16.402 1.00 0.00 N ATOM 272 CZ ARG A 15 26.837 17.585 16.944 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.441 17.332 18.199 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.231 18.545 16.231 1.00 0.00 N ATOM 0 H ARG A 15 30.098 12.153 15.568 1.00 0.00 H new ATOM 0 HA ARG A 15 31.794 14.303 15.231 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.831 13.399 17.288 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.978 14.613 17.819 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.355 16.069 15.898 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.246 14.845 15.312 1.00 0.00 H new ATOM 0 HD2 ARG A 15 27.918 15.027 17.423 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.034 16.236 18.027 1.00 0.00 H new ATOM 0 HE ARG A 15 28.098 17.082 15.436 1.00 0.00 H new ATOM 0 HH11 ARG A 15 26.903 16.602 18.742 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.678 17.869 18.611 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.533 18.738 15.276 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.468 19.082 16.643 1.00 0.00 H new ATOM 288 N ASN A 16 32.698 12.324 17.730 1.00 0.00 N ATOM 289 CA ASN A 16 33.792 11.986 18.624 1.00 0.00 C ATOM 290 C ASN A 16 35.041 11.670 17.797 1.00 0.00 C ATOM 291 O ASN A 16 36.129 12.158 18.098 1.00 0.00 O ATOM 292 CB ASN A 16 33.457 10.754 19.464 1.00 0.00 C ATOM 293 CG ASN A 16 34.558 10.472 20.488 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.442 9.658 20.280 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.455 11.188 21.605 1.00 0.00 N ATOM 0 H ASN A 16 31.854 11.767 17.860 1.00 0.00 H new ATOM 0 HA ASN A 16 33.963 12.836 19.285 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.508 10.907 19.978 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.331 9.889 18.813 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.141 11.072 22.351 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.690 11.853 21.716 1.00 0.00 H new ATOM 302 N ALA A 17 34.842 10.855 16.772 1.00 0.00 N ATOM 303 CA ALA A 17 35.954 10.382 15.965 1.00 0.00 C ATOM 304 C ALA A 17 36.586 11.567 15.232 1.00 0.00 C ATOM 305 O ALA A 17 37.807 11.643 15.107 1.00 0.00 O ATOM 306 CB ALA A 17 35.463 9.297 15.005 1.00 0.00 C ATOM 0 H ALA A 17 33.927 10.510 16.482 1.00 0.00 H new ATOM 0 HA ALA A 17 36.723 9.935 16.595 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.297 8.942 14.400 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.050 8.466 15.576 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.692 9.709 14.354 1.00 0.00 H new ATOM 312 N LEU A 18 35.726 12.462 14.769 1.00 0.00 N ATOM 313 CA LEU A 18 36.181 13.609 14.003 1.00 0.00 C ATOM 314 C LEU A 18 37.024 14.516 14.902 1.00 0.00 C ATOM 315 O LEU A 18 38.052 15.037 14.474 1.00 0.00 O ATOM 316 CB LEU A 18 34.994 14.323 13.350 1.00 0.00 C ATOM 317 CG LEU A 18 35.332 15.557 12.512 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.240 15.191 11.336 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.061 16.273 12.052 1.00 0.00 C ATOM 0 H LEU A 18 34.717 12.416 14.910 1.00 0.00 H new ATOM 0 HA LEU A 18 36.822 13.288 13.182 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.471 13.609 12.714 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.298 14.621 14.134 1.00 0.00 H new ATOM 0 HG LEU A 18 35.885 16.254 13.141 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.464 16.087 10.757 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.168 14.761 11.713 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.735 14.464 10.699 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.330 17.147 11.458 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.460 15.594 11.447 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.486 16.589 12.922 1.00 0.00 H new ATOM 331 N LYS A 19 36.556 14.677 16.131 1.00 0.00 N ATOM 332 CA LYS A 19 37.248 15.519 17.091 1.00 0.00 C ATOM 333 C LYS A 19 38.597 14.887 17.439 1.00 0.00 C ATOM 334 O LYS A 19 39.582 15.593 17.648 1.00 0.00 O ATOM 335 CB LYS A 19 36.360 15.783 18.311 1.00 0.00 C ATOM 336 CG LYS A 19 37.016 16.790 19.257 1.00 0.00 C ATOM 337 CD LYS A 19 36.073 17.157 20.405 1.00 0.00 C ATOM 338 CE LYS A 19 36.726 18.168 21.350 1.00 0.00 C ATOM 339 NZ LYS A 19 35.801 18.524 22.448 1.00 0.00 N ATOM 0 H LYS A 19 35.705 14.238 16.484 1.00 0.00 H new ATOM 0 HA LYS A 19 37.456 16.498 16.658 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.391 16.162 17.985 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.175 14.848 18.840 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.938 16.370 19.659 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.290 17.689 18.705 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.150 17.574 20.003 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.802 16.258 20.959 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.644 17.749 21.762 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.005 19.065 20.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.260 19.211 23.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 34.936 18.943 22.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.556 17.669 22.986 1.00 0.00 H new ATOM 353 N LYS A 20 38.599 13.563 17.489 1.00 0.00 N ATOM 354 CA LYS A 20 39.814 12.827 17.794 1.00 0.00 C ATOM 355 C LYS A 20 40.822 13.021 16.659 1.00 0.00 C ATOM 356 O LYS A 20 42.023 13.131 16.902 1.00 0.00 O ATOM 357 CB LYS A 20 39.493 11.360 18.088 1.00 0.00 C ATOM 358 CG LYS A 20 40.679 10.662 18.758 1.00 0.00 C ATOM 359 CD LYS A 20 40.345 9.205 19.082 1.00 0.00 C ATOM 360 CE LYS A 20 40.297 8.358 17.809 1.00 0.00 C ATOM 361 NZ LYS A 20 40.357 6.917 18.143 1.00 0.00 N ATOM 0 H LYS A 20 37.778 12.981 17.323 1.00 0.00 H new ATOM 0 HA LYS A 20 40.277 13.216 18.701 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.618 11.298 18.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.241 10.846 17.160 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.548 10.702 18.101 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.947 11.190 19.673 1.00 0.00 H new ATOM 0 HD2 LYS A 20 41.092 8.800 19.765 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.384 9.154 19.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 39.382 8.572 17.257 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.131 8.622 17.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.072 6.356 17.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 41.328 6.664 18.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 39.713 6.717 18.935 1.00 0.00 H new ATOM 375 N LYS A 21 40.295 13.058 15.443 1.00 0.00 N ATOM 376 CA LYS A 21 41.133 13.243 14.270 1.00 0.00 C ATOM 377 C LYS A 21 41.723 14.654 14.288 1.00 0.00 C ATOM 378 O LYS A 21 42.901 14.842 13.989 1.00 0.00 O ATOM 379 CB LYS A 21 40.349 12.921 12.996 1.00 0.00 C ATOM 380 CG LYS A 21 40.188 11.409 12.821 1.00 0.00 C ATOM 381 CD LYS A 21 39.270 11.090 11.639 1.00 0.00 C ATOM 382 CE LYS A 21 39.152 9.579 11.428 1.00 0.00 C ATOM 383 NZ LYS A 21 38.306 9.284 10.251 1.00 0.00 N ATOM 0 H LYS A 21 39.299 12.963 15.245 1.00 0.00 H new ATOM 0 HA LYS A 21 41.971 12.546 14.286 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.367 13.393 13.039 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.865 13.338 12.131 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.164 10.951 12.662 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.777 10.975 13.733 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.282 11.514 11.817 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.660 11.558 10.735 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.143 9.147 11.288 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.724 9.114 12.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.237 8.254 10.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.355 9.679 10.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.730 9.711 9.403 1.00 0.00 H new ATOM 397 N LEU A 22 40.877 15.610 14.643 1.00 0.00 N ATOM 398 CA LEU A 22 41.283 17.006 14.645 1.00 0.00 C ATOM 399 C LEU A 22 42.285 17.239 15.777 1.00 0.00 C ATOM 400 O LEU A 22 43.185 18.069 15.653 1.00 0.00 O ATOM 401 CB LEU A 22 40.058 17.920 14.710 1.00 0.00 C ATOM 402 CG LEU A 22 39.169 17.941 13.464 1.00 0.00 C ATOM 403 CD1 LEU A 22 37.779 18.490 13.791 1.00 0.00 C ATOM 404 CD2 LEU A 22 39.838 18.715 12.327 1.00 0.00 C ATOM 0 H LEU A 22 39.912 15.446 14.931 1.00 0.00 H new ATOM 0 HA LEU A 22 41.790 17.257 13.713 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.449 17.618 15.562 1.00 0.00 H new ATOM 0 HB3 LEU A 22 40.398 18.937 14.906 1.00 0.00 H new ATOM 0 HG LEU A 22 39.037 16.915 13.121 1.00 0.00 H new ATOM 0 HD11 LEU A 22 37.168 18.494 12.888 1.00 0.00 H new ATOM 0 HD12 LEU A 22 37.308 17.861 14.546 1.00 0.00 H new ATOM 0 HD13 LEU A 22 37.870 19.507 14.172 1.00 0.00 H new ATOM 0 HD21 LEU A 22 39.186 18.715 11.454 1.00 0.00 H new ATOM 0 HD22 LEU A 22 40.020 19.742 12.644 1.00 0.00 H new ATOM 0 HD23 LEU A 22 40.786 18.241 12.072 1.00 0.00 H new ATOM 416 N LYS A 23 42.095 16.493 16.856 1.00 0.00 N ATOM 417 CA LYS A 23 42.997 16.578 17.992 1.00 0.00 C ATOM 418 C LYS A 23 44.344 15.955 17.616 1.00 0.00 C ATOM 419 O LYS A 23 45.396 16.515 17.919 1.00 0.00 O ATOM 420 CB LYS A 23 42.356 15.953 19.232 1.00 0.00 C ATOM 421 CG LYS A 23 43.248 16.136 20.462 1.00 0.00 C ATOM 422 CD LYS A 23 42.597 15.529 21.706 1.00 0.00 C ATOM 423 CE LYS A 23 43.462 15.763 22.947 1.00 0.00 C ATOM 424 NZ LYS A 23 42.841 15.138 24.137 1.00 0.00 N ATOM 0 H LYS A 23 41.330 15.827 16.967 1.00 0.00 H new ATOM 0 HA LYS A 23 43.188 17.620 18.250 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.383 16.410 19.413 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.182 14.891 19.060 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.216 15.666 20.287 1.00 0.00 H new ATOM 0 HG3 LYS A 23 43.434 17.197 20.626 1.00 0.00 H new ATOM 0 HD2 LYS A 23 41.611 15.970 21.857 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.449 14.459 21.558 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.457 15.347 22.788 1.00 0.00 H new ATOM 0 HE3 LYS A 23 43.587 16.833 23.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 43.229 15.571 24.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 41.812 15.285 24.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.045 14.118 24.140 1.00 0.00 H new ATOM 438 N GLY A 24 44.266 14.806 16.961 1.00 0.00 N ATOM 439 CA GLY A 24 45.461 14.038 16.652 1.00 0.00 C ATOM 440 C GLY A 24 45.945 13.262 17.879 1.00 0.00 C ATOM 441 O GLY A 24 47.058 13.479 18.356 1.00 0.00 O ATOM 0 H GLY A 24 43.394 14.388 16.636 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.252 13.344 15.838 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.249 14.707 16.306 1.00 0.00 H new ATOM 445 N GLU A 25 45.086 12.373 18.354 1.00 0.00 N ATOM 446 CA GLU A 25 45.375 11.625 19.566 1.00 0.00 C ATOM 447 C GLU A 25 44.788 10.214 19.472 1.00 0.00 C ATOM 448 O GLU A 25 43.579 10.032 19.610 1.00 0.00 O ATOM 449 CB GLU A 25 44.849 12.358 20.801 1.00 0.00 C ATOM 450 CG GLU A 25 45.232 11.615 22.083 1.00 0.00 C ATOM 451 CD GLU A 25 44.863 12.435 23.322 1.00 0.00 C ATOM 452 OE1 GLU A 25 43.655 12.469 23.639 1.00 0.00 O ATOM 453 OE2 GLU A 25 45.797 13.008 23.922 1.00 0.00 O ATOM 0 H GLU A 25 44.189 12.153 17.921 1.00 0.00 H new ATOM 0 HA GLU A 25 46.457 11.540 19.669 1.00 0.00 H new ATOM 0 HB2 GLU A 25 45.254 13.370 20.828 1.00 0.00 H new ATOM 0 HB3 GLU A 25 43.765 12.450 20.740 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.723 10.652 22.115 1.00 0.00 H new ATOM 0 HG3 GLU A 25 46.303 11.410 22.083 1.00 0.00 H new ATOM 460 N LYS A 26 45.670 9.254 19.239 1.00 0.00 N ATOM 461 CA LYS A 26 45.292 7.854 19.324 1.00 0.00 C ATOM 462 C LYS A 26 44.184 7.568 18.309 1.00 0.00 C ATOM 463 O LYS A 26 43.086 7.242 18.693 1.00 0.00 O ATOM 464 CB LYS A 26 44.919 7.485 20.761 1.00 0.00 C ATOM 465 CG LYS A 26 46.104 7.694 21.706 1.00 0.00 C ATOM 466 CD LYS A 26 45.709 7.398 23.155 1.00 0.00 C ATOM 467 CE LYS A 26 46.900 7.592 24.098 1.00 0.00 C ATOM 468 NZ LYS A 26 46.497 7.340 25.499 1.00 0.00 N ATOM 469 OXT LYS A 26 44.545 7.706 17.075 1.00 0.00 O ATOM 0 H LYS A 26 46.646 9.418 18.991 1.00 0.00 H new ATOM 0 HA LYS A 26 46.136 7.215 19.065 1.00 0.00 H new ATOM 0 HB2 LYS A 26 44.076 8.093 21.089 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.596 6.445 20.801 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.928 7.045 21.410 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.462 8.721 21.625 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.892 8.055 23.455 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.341 6.375 23.234 1.00 0.00 H new ATOM 0 HE2 LYS A 26 47.707 6.915 23.818 1.00 0.00 H new ATOM 0 HE3 LYS A 26 47.287 8.607 24.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.316 7.476 26.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.742 8.003 25.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.149 6.364 25.590 1.00 0.00 H new TER 483 LYS A 26