USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=4 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+ -145:sc= 0.00489 (180deg=0) USER MOD Single : A 1 SER OG : rot 111:sc= 0.128 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=-0.26) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= 1.16 (180deg=0.527) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 16.350 -6.391 10.773 1.00 0.00 N ATOM 2 CA SER A 1 17.334 -6.971 9.874 1.00 0.00 C ATOM 3 C SER A 1 18.419 -5.942 9.551 1.00 0.00 C ATOM 4 O SER A 1 19.512 -5.989 10.113 1.00 0.00 O ATOM 5 CB SER A 1 16.676 -7.470 8.587 1.00 0.00 C ATOM 6 OG SER A 1 15.937 -6.443 7.931 1.00 0.00 O ATOM 0 H1 SER A 1 16.006 -7.121 11.429 1.00 0.00 H new ATOM 0 H2 SER A 1 16.787 -5.618 11.314 1.00 0.00 H new ATOM 0 H3 SER A 1 15.552 -6.019 10.220 1.00 0.00 H new ATOM 0 HA SER A 1 17.791 -7.826 10.372 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.443 -7.852 7.913 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.012 -8.303 8.819 1.00 0.00 H new ATOM 0 HG SER A 1 16.388 -6.197 7.096 1.00 0.00 H new ATOM 12 N MET A 2 18.079 -5.035 8.646 1.00 0.00 N ATOM 13 CA MET A 2 19.057 -4.097 8.123 1.00 0.00 C ATOM 14 C MET A 2 18.991 -2.763 8.869 1.00 0.00 C ATOM 15 O MET A 2 19.998 -2.292 9.396 1.00 0.00 O ATOM 16 CB MET A 2 18.794 -3.863 6.633 1.00 0.00 C ATOM 17 CG MET A 2 19.069 -5.131 5.823 1.00 0.00 C ATOM 18 SD MET A 2 18.693 -4.847 4.101 1.00 0.00 S ATOM 19 CE MET A 2 19.114 -6.445 3.425 1.00 0.00 C ATOM 0 H MET A 2 17.140 -4.930 8.262 1.00 0.00 H new ATOM 0 HA MET A 2 20.051 -4.521 8.263 1.00 0.00 H new ATOM 0 HB2 MET A 2 17.760 -3.551 6.487 1.00 0.00 H new ATOM 0 HB3 MET A 2 19.426 -3.052 6.271 1.00 0.00 H new ATOM 0 HG2 MET A 2 20.113 -5.423 5.933 1.00 0.00 H new ATOM 0 HG3 MET A 2 18.466 -5.955 6.205 1.00 0.00 H new ATOM 0 HE1 MET A 2 18.937 -6.443 2.349 1.00 0.00 H new ATOM 0 HE2 MET A 2 20.165 -6.657 3.620 1.00 0.00 H new ATOM 0 HE3 MET A 2 18.497 -7.212 3.893 1.00 0.00 H new ATOM 29 N TRP A 3 17.796 -2.192 8.890 1.00 0.00 N ATOM 30 CA TRP A 3 17.633 -0.813 9.320 1.00 0.00 C ATOM 31 C TRP A 3 17.399 -0.814 10.832 1.00 0.00 C ATOM 32 O TRP A 3 16.261 -0.715 11.288 1.00 0.00 O ATOM 33 CB TRP A 3 16.510 -0.126 8.542 1.00 0.00 C ATOM 34 CG TRP A 3 16.678 -0.185 7.022 1.00 0.00 C ATOM 35 CD1 TRP A 3 17.353 0.662 6.233 1.00 0.00 C ATOM 36 CD2 TRP A 3 16.133 -1.184 6.135 1.00 0.00 C ATOM 37 NE1 TRP A 3 17.282 0.284 4.908 1.00 0.00 N ATOM 38 CE2 TRP A 3 16.517 -0.875 4.847 1.00 0.00 C ATOM 39 CE3 TRP A 3 15.341 -2.313 6.413 1.00 0.00 C ATOM 40 CZ2 TRP A 3 16.156 -1.643 3.734 1.00 0.00 C ATOM 41 CZ3 TRP A 3 14.989 -3.071 5.290 1.00 0.00 C ATOM 42 CH2 TRP A 3 15.367 -2.772 3.986 1.00 0.00 C ATOM 0 H TRP A 3 16.931 -2.659 8.616 1.00 0.00 H new ATOM 0 HA TRP A 3 18.531 -0.234 9.107 1.00 0.00 H new ATOM 0 HB2 TRP A 3 15.560 -0.589 8.810 1.00 0.00 H new ATOM 0 HB3 TRP A 3 16.454 0.918 8.851 1.00 0.00 H new ATOM 0 HD1 TRP A 3 17.886 1.531 6.589 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.712 0.766 4.119 1.00 0.00 H new ATOM 0 HE3 TRP A 3 15.029 -2.574 7.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.469 -1.379 2.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.381 -3.950 5.448 1.00 0.00 H new ATOM 0 HH2 TRP A 3 15.054 -3.408 3.171 1.00 0.00 H new ATOM 53 N SER A 4 18.495 -0.926 11.568 1.00 0.00 N ATOM 54 CA SER A 4 18.430 -0.884 13.019 1.00 0.00 C ATOM 55 C SER A 4 18.161 0.546 13.489 1.00 0.00 C ATOM 56 O SER A 4 18.470 1.505 12.782 1.00 0.00 O ATOM 57 CB SER A 4 19.720 -1.415 13.644 1.00 0.00 C ATOM 58 OG SER A 4 19.631 -1.499 15.064 1.00 0.00 O ATOM 0 H SER A 4 19.433 -1.046 11.186 1.00 0.00 H new ATOM 0 HA SER A 4 17.611 -1.526 13.343 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.941 -2.401 13.236 1.00 0.00 H new ATOM 0 HB3 SER A 4 20.550 -0.763 13.371 1.00 0.00 H new ATOM 0 HG SER A 4 20.474 -1.844 15.425 1.00 0.00 H new ATOM 64 N GLY A 5 17.589 0.647 14.680 1.00 0.00 N ATOM 65 CA GLY A 5 17.303 1.946 15.266 1.00 0.00 C ATOM 66 C GLY A 5 18.576 2.591 15.819 1.00 0.00 C ATOM 67 O GLY A 5 18.806 2.583 17.027 1.00 0.00 O ATOM 0 H GLY A 5 17.316 -0.150 15.255 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.858 2.598 14.514 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.571 1.835 16.066 1.00 0.00 H new ATOM 71 N MET A 6 19.369 3.133 14.906 1.00 0.00 N ATOM 72 CA MET A 6 20.634 3.742 15.282 1.00 0.00 C ATOM 73 C MET A 6 21.053 4.808 14.267 1.00 0.00 C ATOM 74 O MET A 6 21.178 4.522 13.077 1.00 0.00 O ATOM 75 CB MET A 6 21.715 2.663 15.365 1.00 0.00 C ATOM 76 CG MET A 6 22.914 3.150 16.182 1.00 0.00 C ATOM 77 SD MET A 6 24.202 1.914 16.172 1.00 0.00 S ATOM 78 CE MET A 6 25.366 2.670 17.294 1.00 0.00 C ATOM 0 H MET A 6 19.160 3.163 13.908 1.00 0.00 H new ATOM 0 HA MET A 6 20.511 4.221 16.253 1.00 0.00 H new ATOM 0 HB2 MET A 6 21.301 1.763 15.820 1.00 0.00 H new ATOM 0 HB3 MET A 6 22.041 2.391 14.361 1.00 0.00 H new ATOM 0 HG2 MET A 6 23.292 4.084 15.767 1.00 0.00 H new ATOM 0 HG3 MET A 6 22.606 3.358 17.207 1.00 0.00 H new ATOM 0 HE1 MET A 6 26.238 2.025 17.403 1.00 0.00 H new ATOM 0 HE2 MET A 6 25.677 3.637 16.899 1.00 0.00 H new ATOM 0 HE3 MET A 6 24.895 2.811 18.267 1.00 0.00 H new ATOM 88 N TRP A 7 21.258 6.014 14.775 1.00 0.00 N ATOM 89 CA TRP A 7 21.537 7.151 13.913 1.00 0.00 C ATOM 90 C TRP A 7 22.227 8.225 14.756 1.00 0.00 C ATOM 91 O TRP A 7 23.328 8.663 14.428 1.00 0.00 O ATOM 92 CB TRP A 7 20.260 7.652 13.235 1.00 0.00 C ATOM 93 CG TRP A 7 20.489 8.796 12.245 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.623 9.124 11.612 1.00 0.00 C ATOM 95 CD2 TRP A 7 19.507 9.754 11.797 1.00 0.00 C ATOM 96 NE1 TRP A 7 21.445 10.220 10.792 1.00 0.00 N ATOM 97 CE2 TRP A 7 20.118 10.615 10.909 1.00 0.00 C ATOM 98 CE3 TRP A 7 18.148 9.889 12.132 1.00 0.00 C ATOM 99 CZ2 TRP A 7 19.447 11.672 10.281 1.00 0.00 C ATOM 100 CZ3 TRP A 7 17.492 10.950 11.497 1.00 0.00 C ATOM 101 CH2 TRP A 7 18.093 11.826 10.600 1.00 0.00 C ATOM 0 H TRP A 7 21.237 6.229 15.772 1.00 0.00 H new ATOM 0 HA TRP A 7 22.204 6.864 13.100 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.789 6.820 12.711 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.560 7.983 14.002 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.559 8.597 11.729 1.00 0.00 H new ATOM 0 HE1 TRP A 7 22.157 10.659 10.208 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.650 9.227 12.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 19.947 12.332 9.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 16.446 11.099 11.719 1.00 0.00 H new ATOM 0 HH2 TRP A 7 17.517 12.622 10.151 1.00 0.00 H new ATOM 112 N ARG A 8 21.552 8.617 15.825 1.00 0.00 N ATOM 113 CA ARG A 8 22.075 9.648 16.706 1.00 0.00 C ATOM 114 C ARG A 8 23.391 9.188 17.337 1.00 0.00 C ATOM 115 O ARG A 8 24.291 9.996 17.562 1.00 0.00 O ATOM 116 CB ARG A 8 21.076 9.987 17.813 1.00 0.00 C ATOM 117 CG ARG A 8 19.865 10.732 17.250 1.00 0.00 C ATOM 118 CD ARG A 8 18.867 11.073 18.360 1.00 0.00 C ATOM 119 NE ARG A 8 17.706 11.793 17.791 1.00 0.00 N ATOM 120 CZ ARG A 8 16.660 12.221 18.513 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.626 12.006 19.835 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.650 12.863 17.911 1.00 0.00 N ATOM 0 H ARG A 8 20.646 8.239 16.102 1.00 0.00 H new ATOM 0 HA ARG A 8 22.248 10.541 16.105 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.748 9.071 18.304 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.563 10.599 18.572 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.193 11.647 16.757 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.377 10.119 16.492 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.533 10.160 18.854 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.351 11.688 19.119 1.00 0.00 H new ATOM 0 HE ARG A 8 17.701 11.975 16.787 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.396 11.517 20.292 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.831 12.331 20.384 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.677 13.026 16.904 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.854 13.189 18.459 1.00 0.00 H new ATOM 136 N ARG A 9 23.461 7.893 17.605 1.00 0.00 N ATOM 137 CA ARG A 9 24.648 7.317 18.212 1.00 0.00 C ATOM 138 C ARG A 9 25.779 7.224 17.185 1.00 0.00 C ATOM 139 O ARG A 9 26.954 7.316 17.539 1.00 0.00 O ATOM 140 CB ARG A 9 24.361 5.922 18.771 1.00 0.00 C ATOM 141 CG ARG A 9 23.406 5.995 19.965 1.00 0.00 C ATOM 142 CD ARG A 9 23.149 4.605 20.547 1.00 0.00 C ATOM 143 NE ARG A 9 22.206 4.698 21.684 1.00 0.00 N ATOM 144 CZ ARG A 9 21.768 3.644 22.386 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.197 2.411 22.081 1.00 0.00 N ATOM 146 NH2 ARG A 9 20.903 3.822 23.393 1.00 0.00 N ATOM 0 H ARG A 9 22.714 7.226 17.413 1.00 0.00 H new ATOM 0 HA ARG A 9 24.949 7.969 19.032 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.927 5.296 17.991 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.295 5.449 19.076 1.00 0.00 H new ATOM 0 HG2 ARG A 9 23.828 6.643 20.734 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.462 6.443 19.654 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.740 3.950 19.778 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.088 4.161 20.878 1.00 0.00 H new ATOM 0 HE ARG A 9 21.868 5.623 21.950 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.857 2.275 21.315 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.864 1.608 22.615 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.577 4.760 23.626 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.570 3.019 23.927 1.00 0.00 H new ATOM 160 N LYS A 10 25.384 7.043 15.933 1.00 0.00 N ATOM 161 CA LYS A 10 26.343 7.015 14.842 1.00 0.00 C ATOM 162 C LYS A 10 26.912 8.420 14.634 1.00 0.00 C ATOM 163 O LYS A 10 28.096 8.578 14.337 1.00 0.00 O ATOM 164 CB LYS A 10 25.709 6.416 13.587 1.00 0.00 C ATOM 165 CG LYS A 10 25.796 4.888 13.604 1.00 0.00 C ATOM 166 CD LYS A 10 25.112 4.286 12.375 1.00 0.00 C ATOM 167 CE LYS A 10 25.292 2.767 12.337 1.00 0.00 C ATOM 168 NZ LYS A 10 24.685 2.204 11.110 1.00 0.00 N ATOM 0 H LYS A 10 24.413 6.914 15.650 1.00 0.00 H new ATOM 0 HA LYS A 10 27.182 6.364 15.088 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.665 6.724 13.520 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.213 6.803 12.701 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.841 4.580 13.630 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.328 4.504 14.510 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.050 4.530 12.390 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.528 4.728 11.470 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.353 2.520 12.372 1.00 0.00 H new ATOM 0 HE3 LYS A 10 24.831 2.318 13.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.816 1.172 11.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.669 2.424 11.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.143 2.619 10.274 1.00 0.00 H new ATOM 182 N LEU A 11 26.042 9.407 14.797 1.00 0.00 N ATOM 183 CA LEU A 11 26.447 10.794 14.648 1.00 0.00 C ATOM 184 C LEU A 11 27.335 11.191 15.828 1.00 0.00 C ATOM 185 O LEU A 11 28.256 11.993 15.675 1.00 0.00 O ATOM 186 CB LEU A 11 25.222 11.693 14.469 1.00 0.00 C ATOM 187 CG LEU A 11 24.476 11.555 13.141 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.083 12.183 13.227 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.296 12.137 11.988 1.00 0.00 C ATOM 0 H LEU A 11 25.058 9.273 15.031 1.00 0.00 H new ATOM 0 HA LEU A 11 27.042 10.923 13.744 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.523 11.486 15.279 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.538 12.730 14.579 1.00 0.00 H new ATOM 0 HG LEU A 11 24.339 10.493 12.935 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.574 12.071 12.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.506 11.684 14.005 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.176 13.242 13.467 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.743 12.026 11.056 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.486 13.194 12.174 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.245 11.606 11.912 1.00 0.00 H new ATOM 201 N LYS A 12 27.028 10.612 16.979 1.00 0.00 N ATOM 202 CA LYS A 12 27.829 10.843 18.171 1.00 0.00 C ATOM 203 C LYS A 12 29.218 10.235 17.971 1.00 0.00 C ATOM 204 O LYS A 12 30.223 10.837 18.345 1.00 0.00 O ATOM 205 CB LYS A 12 27.102 10.324 19.413 1.00 0.00 C ATOM 206 CG LYS A 12 27.867 10.690 20.687 1.00 0.00 C ATOM 207 CD LYS A 12 27.106 10.231 21.934 1.00 0.00 C ATOM 208 CE LYS A 12 27.876 10.585 23.207 1.00 0.00 C ATOM 209 NZ LYS A 12 27.139 10.121 24.404 1.00 0.00 N ATOM 0 H LYS A 12 26.236 9.983 17.113 1.00 0.00 H new ATOM 0 HA LYS A 12 27.969 11.911 18.336 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.097 10.745 19.454 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.992 9.242 19.349 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.854 10.228 20.668 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.020 11.768 20.726 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.122 10.700 21.957 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.945 9.154 21.890 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.864 10.126 23.181 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.026 11.663 23.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.675 10.369 25.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.205 10.578 24.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.018 9.089 24.359 1.00 0.00 H new ATOM 223 N LYS A 13 29.231 9.047 17.383 1.00 0.00 N ATOM 224 CA LYS A 13 30.481 8.355 17.121 1.00 0.00 C ATOM 225 C LYS A 13 31.296 9.154 16.102 1.00 0.00 C ATOM 226 O LYS A 13 32.512 9.281 16.239 1.00 0.00 O ATOM 227 CB LYS A 13 30.214 6.909 16.697 1.00 0.00 C ATOM 228 CG LYS A 13 31.524 6.138 16.523 1.00 0.00 C ATOM 229 CD LYS A 13 31.256 4.671 16.181 1.00 0.00 C ATOM 230 CE LYS A 13 32.566 3.903 15.997 1.00 0.00 C ATOM 231 NZ LYS A 13 32.294 2.485 15.672 1.00 0.00 N ATOM 0 H LYS A 13 28.395 8.547 17.081 1.00 0.00 H new ATOM 0 HA LYS A 13 31.080 8.291 18.030 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.594 6.415 17.445 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.654 6.898 15.762 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.118 6.597 15.732 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.111 6.200 17.439 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.669 4.210 16.975 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.663 4.609 15.269 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.153 4.359 15.200 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.162 3.966 16.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.194 1.978 15.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.753 2.049 16.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.744 2.430 14.791 1.00 0.00 H new ATOM 245 N LEU A 14 30.594 9.670 15.105 1.00 0.00 N ATOM 246 CA LEU A 14 31.236 10.466 14.072 1.00 0.00 C ATOM 247 C LEU A 14 31.882 11.698 14.711 1.00 0.00 C ATOM 248 O LEU A 14 33.057 11.976 14.481 1.00 0.00 O ATOM 249 CB LEU A 14 30.242 10.801 12.958 1.00 0.00 C ATOM 250 CG LEU A 14 30.817 11.526 11.741 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.797 10.628 10.980 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.701 12.051 10.835 1.00 0.00 C ATOM 0 H LEU A 14 29.587 9.553 14.990 1.00 0.00 H new ATOM 0 HA LEU A 14 32.035 9.898 13.595 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.781 9.873 12.619 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.447 11.416 13.380 1.00 0.00 H new ATOM 0 HG LEU A 14 31.378 12.391 12.094 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.192 11.168 10.119 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.618 10.345 11.639 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.280 9.731 10.640 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.139 12.562 9.978 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.091 11.217 10.488 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.077 12.749 11.393 1.00 0.00 H new ATOM 264 N ARG A 15 31.085 12.402 15.501 1.00 0.00 N ATOM 265 CA ARG A 15 31.574 13.575 16.203 1.00 0.00 C ATOM 266 C ARG A 15 32.836 13.231 16.998 1.00 0.00 C ATOM 267 O ARG A 15 33.874 13.869 16.828 1.00 0.00 O ATOM 268 CB ARG A 15 30.514 14.128 17.157 1.00 0.00 C ATOM 269 CG ARG A 15 29.709 15.247 16.494 1.00 0.00 C ATOM 270 CD ARG A 15 28.612 15.763 17.428 1.00 0.00 C ATOM 271 NE ARG A 15 27.857 16.852 16.771 1.00 0.00 N ATOM 272 CZ ARG A 15 26.843 17.515 17.343 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.448 17.195 18.582 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.224 18.498 16.675 1.00 0.00 N ATOM 0 H ARG A 15 30.103 12.182 15.670 1.00 0.00 H new ATOM 0 HA ARG A 15 31.806 14.335 15.457 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.843 13.326 17.465 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.994 14.506 18.060 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.375 16.066 16.222 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.262 14.880 15.570 1.00 0.00 H new ATOM 0 HD2 ARG A 15 27.936 14.950 17.693 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.054 16.125 18.356 1.00 0.00 H new ATOM 0 HE ARG A 15 28.125 17.115 15.823 1.00 0.00 H new ATOM 0 HH11 ARG A 15 26.919 16.447 19.090 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.676 17.700 19.018 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.525 18.741 15.731 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.452 19.003 17.110 1.00 0.00 H new ATOM 288 N ASN A 16 32.704 12.223 17.847 1.00 0.00 N ATOM 289 CA ASN A 16 33.793 11.845 18.732 1.00 0.00 C ATOM 290 C ASN A 16 35.045 11.560 17.901 1.00 0.00 C ATOM 291 O ASN A 16 36.132 12.031 18.230 1.00 0.00 O ATOM 292 CB ASN A 16 33.449 10.577 19.517 1.00 0.00 C ATOM 293 CG ASN A 16 34.526 10.266 20.558 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.412 9.454 20.350 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.403 10.958 21.687 1.00 0.00 N ATOM 0 H ASN A 16 31.861 11.657 17.941 1.00 0.00 H new ATOM 0 HA ASN A 16 33.962 12.667 19.428 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.486 10.702 20.012 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.348 9.736 18.831 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.074 10.824 22.443 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.637 11.623 21.797 1.00 0.00 H new ATOM 302 N ALA A 17 34.851 10.791 16.840 1.00 0.00 N ATOM 303 CA ALA A 17 35.966 10.358 16.016 1.00 0.00 C ATOM 304 C ALA A 17 36.589 11.575 15.328 1.00 0.00 C ATOM 305 O ALA A 17 37.808 11.656 15.189 1.00 0.00 O ATOM 306 CB ALA A 17 35.482 9.307 15.014 1.00 0.00 C ATOM 0 H ALA A 17 33.938 10.457 16.532 1.00 0.00 H new ATOM 0 HA ALA A 17 36.739 9.894 16.629 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.318 8.982 14.395 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.075 8.451 15.552 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.708 9.738 14.380 1.00 0.00 H new ATOM 312 N LEU A 18 35.724 12.490 14.917 1.00 0.00 N ATOM 313 CA LEU A 18 36.167 13.662 14.183 1.00 0.00 C ATOM 314 C LEU A 18 37.017 14.543 15.101 1.00 0.00 C ATOM 315 O LEU A 18 38.027 15.100 14.674 1.00 0.00 O ATOM 316 CB LEU A 18 34.973 14.391 13.564 1.00 0.00 C ATOM 317 CG LEU A 18 35.296 15.663 12.777 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.196 15.351 11.579 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.017 16.390 12.360 1.00 0.00 C ATOM 0 H LEU A 18 34.718 12.443 15.079 1.00 0.00 H new ATOM 0 HA LEU A 18 36.800 13.369 13.346 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.455 13.699 12.900 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.277 14.649 14.362 1.00 0.00 H new ATOM 0 HG LEU A 18 35.850 16.338 13.430 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.411 16.271 11.036 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.129 14.910 11.930 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.690 14.649 10.917 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.275 17.290 11.802 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.414 15.734 11.732 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.448 16.664 13.248 1.00 0.00 H new ATOM 331 N LYS A 19 36.576 14.641 16.347 1.00 0.00 N ATOM 332 CA LYS A 19 37.261 15.476 17.320 1.00 0.00 C ATOM 333 C LYS A 19 38.635 14.876 17.622 1.00 0.00 C ATOM 334 O LYS A 19 39.620 15.602 17.746 1.00 0.00 O ATOM 335 CB LYS A 19 36.391 15.675 18.562 1.00 0.00 C ATOM 336 CG LYS A 19 37.044 16.655 19.538 1.00 0.00 C ATOM 337 CD LYS A 19 36.124 16.941 20.726 1.00 0.00 C ATOM 338 CE LYS A 19 36.826 17.819 21.764 1.00 0.00 C ATOM 339 NZ LYS A 19 36.923 19.214 21.282 1.00 0.00 N ATOM 0 H LYS A 19 35.753 14.156 16.705 1.00 0.00 H new ATOM 0 HA LYS A 19 37.430 16.474 16.914 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.410 16.049 18.267 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.231 14.716 19.056 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.988 16.243 19.895 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.278 17.586 19.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.218 17.437 20.378 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.816 16.002 21.187 1.00 0.00 H new ATOM 0 HE2 LYS A 19 36.276 17.790 22.705 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.823 17.427 21.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 37.402 19.796 21.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 37.467 19.238 20.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.968 19.590 21.112 1.00 0.00 H new ATOM 353 N LYS A 20 38.658 13.555 17.732 1.00 0.00 N ATOM 354 CA LYS A 20 39.904 12.846 17.972 1.00 0.00 C ATOM 355 C LYS A 20 40.869 13.112 16.815 1.00 0.00 C ATOM 356 O LYS A 20 42.047 13.386 17.036 1.00 0.00 O ATOM 357 CB LYS A 20 39.635 11.360 18.218 1.00 0.00 C ATOM 358 CG LYS A 20 39.066 11.131 19.619 1.00 0.00 C ATOM 359 CD LYS A 20 38.617 9.679 19.798 1.00 0.00 C ATOM 360 CE LYS A 20 39.820 8.734 19.830 1.00 0.00 C ATOM 361 NZ LYS A 20 39.399 7.373 20.233 1.00 0.00 N ATOM 0 H LYS A 20 37.834 12.958 17.659 1.00 0.00 H new ATOM 0 HA LYS A 20 40.384 13.215 18.879 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.935 10.985 17.471 1.00 0.00 H new ATOM 0 HB3 LYS A 20 40.560 10.795 18.100 1.00 0.00 H new ATOM 0 HG2 LYS A 20 39.820 11.377 20.366 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.222 11.800 19.786 1.00 0.00 H new ATOM 0 HD2 LYS A 20 38.049 9.582 20.723 1.00 0.00 H new ATOM 0 HD3 LYS A 20 37.950 9.397 18.983 1.00 0.00 H new ATOM 0 HE2 LYS A 20 40.289 8.700 18.847 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.568 9.111 20.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.227 6.744 20.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 38.972 7.408 21.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 38.702 7.009 19.552 1.00 0.00 H new ATOM 375 N LYS A 21 40.332 13.025 15.606 1.00 0.00 N ATOM 376 CA LYS A 21 41.154 13.131 14.413 1.00 0.00 C ATOM 377 C LYS A 21 41.588 14.586 14.226 1.00 0.00 C ATOM 378 O LYS A 21 42.651 14.853 13.668 1.00 0.00 O ATOM 379 CB LYS A 21 40.422 12.547 13.203 1.00 0.00 C ATOM 380 CG LYS A 21 40.348 11.021 13.292 1.00 0.00 C ATOM 381 CD LYS A 21 39.409 10.455 12.224 1.00 0.00 C ATOM 382 CE LYS A 21 39.247 8.941 12.383 1.00 0.00 C ATOM 383 NZ LYS A 21 40.507 8.247 12.035 1.00 0.00 N ATOM 0 H LYS A 21 39.338 12.882 15.428 1.00 0.00 H new ATOM 0 HA LYS A 21 42.062 12.538 14.523 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.415 12.961 13.148 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.937 12.837 12.287 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.344 10.597 13.167 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.998 10.727 14.282 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.435 10.938 12.298 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.802 10.680 11.233 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.966 8.705 13.409 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.440 8.586 11.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 40.290 7.303 11.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 41.021 8.799 11.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 41.097 8.151 12.886 1.00 0.00 H new ATOM 397 N LEU A 22 40.743 15.488 14.701 1.00 0.00 N ATOM 398 CA LEU A 22 41.046 16.908 14.634 1.00 0.00 C ATOM 399 C LEU A 22 42.195 17.225 15.594 1.00 0.00 C ATOM 400 O LEU A 22 43.046 18.060 15.295 1.00 0.00 O ATOM 401 CB LEU A 22 39.787 17.737 14.886 1.00 0.00 C ATOM 402 CG LEU A 22 39.959 19.256 14.816 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.341 19.700 13.403 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.706 19.974 15.324 1.00 0.00 C ATOM 0 H LEU A 22 39.847 15.263 15.134 1.00 0.00 H new ATOM 0 HA LEU A 22 41.382 17.179 13.633 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.031 17.443 14.158 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.398 17.480 15.871 1.00 0.00 H new ATOM 0 HG LEU A 22 40.781 19.537 15.475 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.457 20.784 13.381 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.281 19.229 13.115 1.00 0.00 H new ATOM 0 HD13 LEU A 22 39.558 19.405 12.705 1.00 0.00 H new ATOM 0 HD21 LEU A 22 38.855 21.052 15.264 1.00 0.00 H new ATOM 0 HD22 LEU A 22 37.851 19.691 14.711 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.519 19.691 16.360 1.00 0.00 H new ATOM 416 N LYS A 23 42.181 16.539 16.728 1.00 0.00 N ATOM 417 CA LYS A 23 43.251 16.682 17.701 1.00 0.00 C ATOM 418 C LYS A 23 44.529 16.053 17.144 1.00 0.00 C ATOM 419 O LYS A 23 45.606 16.642 17.232 1.00 0.00 O ATOM 420 CB LYS A 23 42.825 16.111 19.054 1.00 0.00 C ATOM 421 CG LYS A 23 43.898 16.357 20.117 1.00 0.00 C ATOM 422 CD LYS A 23 43.455 15.821 21.480 1.00 0.00 C ATOM 423 CE LYS A 23 44.540 16.038 22.535 1.00 0.00 C ATOM 424 NZ LYS A 23 44.107 15.502 23.844 1.00 0.00 N ATOM 0 H LYS A 23 41.446 15.883 16.994 1.00 0.00 H new ATOM 0 HA LYS A 23 43.465 17.736 17.879 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.887 16.569 19.367 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.641 15.041 18.959 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.828 15.874 19.818 1.00 0.00 H new ATOM 0 HG3 LYS A 23 44.103 17.425 20.192 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.537 16.320 21.790 1.00 0.00 H new ATOM 0 HD3 LYS A 23 43.228 14.758 21.400 1.00 0.00 H new ATOM 0 HE2 LYS A 23 45.462 15.548 22.222 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.759 17.102 22.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 44.856 15.658 24.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 43.239 15.988 24.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.921 14.483 23.757 1.00 0.00 H new ATOM 438 N GLY A 24 44.369 14.865 16.580 1.00 0.00 N ATOM 439 CA GLY A 24 45.506 14.122 16.063 1.00 0.00 C ATOM 440 C GLY A 24 45.195 12.625 15.989 1.00 0.00 C ATOM 441 O GLY A 24 45.490 11.976 14.987 1.00 0.00 O ATOM 0 H GLY A 24 43.469 14.398 16.470 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.767 14.492 15.072 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.373 14.286 16.703 1.00 0.00 H new ATOM 445 N GLU A 25 44.605 12.122 17.062 1.00 0.00 N ATOM 446 CA GLU A 25 44.368 10.694 17.186 1.00 0.00 C ATOM 447 C GLU A 25 45.670 9.920 16.974 1.00 0.00 C ATOM 448 O GLU A 25 45.847 9.264 15.949 1.00 0.00 O ATOM 449 CB GLU A 25 43.288 10.230 16.207 1.00 0.00 C ATOM 450 CG GLU A 25 42.781 8.834 16.571 1.00 0.00 C ATOM 451 CD GLU A 25 41.656 8.397 15.632 1.00 0.00 C ATOM 452 OE1 GLU A 25 41.974 8.110 14.458 1.00 0.00 O ATOM 453 OE2 GLU A 25 40.500 8.358 16.110 1.00 0.00 O ATOM 0 H GLU A 25 44.284 12.678 17.854 1.00 0.00 H new ATOM 0 HA GLU A 25 44.008 10.491 18.195 1.00 0.00 H new ATOM 0 HB2 GLU A 25 42.457 10.936 16.215 1.00 0.00 H new ATOM 0 HB3 GLU A 25 43.690 10.222 15.194 1.00 0.00 H new ATOM 0 HG2 GLU A 25 43.602 8.120 16.517 1.00 0.00 H new ATOM 0 HG3 GLU A 25 42.422 8.830 17.600 1.00 0.00 H new ATOM 460 N LYS A 26 46.550 10.023 17.959 1.00 0.00 N ATOM 461 CA LYS A 26 47.874 9.434 17.846 1.00 0.00 C ATOM 462 C LYS A 26 48.521 9.373 19.231 1.00 0.00 C ATOM 463 O LYS A 26 48.588 10.373 19.907 1.00 0.00 O ATOM 464 CB LYS A 26 48.708 10.190 16.810 1.00 0.00 C ATOM 465 CG LYS A 26 50.073 9.527 16.616 1.00 0.00 C ATOM 466 CD LYS A 26 50.875 10.232 15.520 1.00 0.00 C ATOM 467 CE LYS A 26 52.247 9.578 15.337 1.00 0.00 C ATOM 468 NZ LYS A 26 53.012 10.269 14.275 1.00 0.00 N ATOM 469 OXT LYS A 26 48.956 8.202 19.564 1.00 0.00 O ATOM 0 H LYS A 26 46.372 10.506 18.840 1.00 0.00 H new ATOM 0 HA LYS A 26 47.806 8.409 17.481 1.00 0.00 H new ATOM 0 HB2 LYS A 26 48.175 10.219 15.860 1.00 0.00 H new ATOM 0 HB3 LYS A 26 48.844 11.223 17.131 1.00 0.00 H new ATOM 0 HG2 LYS A 26 50.630 9.553 17.553 1.00 0.00 H new ATOM 0 HG3 LYS A 26 49.938 8.478 16.354 1.00 0.00 H new ATOM 0 HD2 LYS A 26 50.323 10.196 14.581 1.00 0.00 H new ATOM 0 HD3 LYS A 26 51.001 11.284 15.776 1.00 0.00 H new ATOM 0 HE2 LYS A 26 52.802 9.613 16.275 1.00 0.00 H new ATOM 0 HE3 LYS A 26 52.124 8.526 15.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 53.940 9.813 14.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 52.489 10.213 13.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 53.145 11.267 14.536 1.00 0.00 H new TER 483 LYS A 26