USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 182 LYS NZ :NH3+ 131:sc= -0.174 (180deg=-0.492) USER MOD Single : A 183 ASN : amide:sc= -0.068 K(o=-0.068,f=-1.9!) USER MOD Single : A 185 MET CE :methyl -170:sc= -3.76 (180deg=-3.99) USER MOD Single : A 186 THR OG1 : rot -105:sc= 0.912 USER MOD Single : A 188 THR OG1 : rot 174:sc= -1.68! USER MOD Single : A 192 GLN : amide:sc= -0.0815 K(o=-0.082,f=-1.7) USER MOD Single : B 182 LYS NZ :NH3+ 130:sc= -0.144 (180deg=-0.409) USER MOD Single : B 183 ASN : amide:sc= -0.0446 K(o=-0.045,f=-1.9!) USER MOD Single : B 185 MET CE :methyl -171:sc= -3.5 (180deg=-3.84) USER MOD Single : B 186 THR OG1 : rot -96:sc= 0.941 USER MOD Single : B 188 THR OG1 : rot 166:sc= -1.51! USER MOD Single : B 192 GLN : amide:sc= -0.0205 K(o=-0.02,f=-1.4) USER MOD Single : B 193 ASN : amide:sc= -1.22 K(o=-1.2,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.747 140.136 23.840 1.00 0.00 N ATOM 72 CA GLU A 180 114.101 138.949 24.610 1.00 0.00 C ATOM 73 C GLU A 180 112.875 138.069 24.834 1.00 0.00 C ATOM 74 O GLU A 180 112.954 136.845 24.743 1.00 0.00 O ATOM 75 CB GLU A 180 114.690 139.360 25.961 1.00 0.00 C ATOM 76 CG GLU A 180 116.049 140.028 25.743 1.00 0.00 C ATOM 77 CD GLU A 180 117.066 138.997 25.263 1.00 0.00 C ATOM 78 OE1 GLU A 180 116.799 137.817 25.414 1.00 0.00 O ATOM 79 OE2 GLU A 180 118.095 139.404 24.749 1.00 0.00 O ATOM 0 HA GLU A 180 114.843 138.382 24.047 1.00 0.00 H new ATOM 0 HB2 GLU A 180 114.013 140.046 26.471 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.801 138.486 26.602 1.00 0.00 H new ATOM 0 HG2 GLU A 180 115.956 140.829 25.009 1.00 0.00 H new ATOM 0 HG3 GLU A 180 116.392 140.485 26.671 1.00 0.00 H new ATOM 86 N VAL A 181 111.745 138.703 25.127 1.00 0.00 N ATOM 87 CA VAL A 181 110.509 137.966 25.368 1.00 0.00 C ATOM 88 C VAL A 181 110.143 137.122 24.151 1.00 0.00 C ATOM 89 O VAL A 181 109.768 135.957 24.282 1.00 0.00 O ATOM 90 CB VAL A 181 109.372 138.941 25.676 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.090 138.157 25.962 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.739 139.780 26.903 1.00 0.00 C ATOM 0 H VAL A 181 111.658 139.716 25.203 1.00 0.00 H new ATOM 0 HA VAL A 181 110.662 137.305 26.221 1.00 0.00 H new ATOM 0 HB VAL A 181 109.214 139.596 24.819 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.280 138.852 26.182 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.828 137.558 25.090 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.248 137.502 26.819 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.929 140.476 27.124 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.897 139.124 27.759 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.653 140.339 26.701 1.00 0.00 H new ATOM 102 N LYS A 182 110.254 137.718 22.969 1.00 0.00 N ATOM 103 CA LYS A 182 109.946 137.006 21.733 1.00 0.00 C ATOM 104 C LYS A 182 110.915 135.847 21.528 1.00 0.00 C ATOM 105 O LYS A 182 110.522 134.766 21.088 1.00 0.00 O ATOM 106 CB LYS A 182 110.033 137.963 20.544 1.00 0.00 C ATOM 107 CG LYS A 182 109.694 137.210 19.256 1.00 0.00 C ATOM 108 CD LYS A 182 109.702 138.184 18.076 1.00 0.00 C ATOM 109 CE LYS A 182 109.452 137.415 16.778 1.00 0.00 C ATOM 110 NZ LYS A 182 108.115 136.760 16.837 1.00 0.00 N ATOM 0 H LYS A 182 110.553 138.685 22.840 1.00 0.00 H new ATOM 0 HA LYS A 182 108.933 136.610 21.806 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.344 138.796 20.683 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.035 138.386 20.477 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.418 136.413 19.088 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.715 136.739 19.345 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.934 138.945 18.214 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.659 138.703 18.025 1.00 0.00 H new ATOM 0 HE2 LYS A 182 109.499 138.094 15.926 1.00 0.00 H new ATOM 0 HE3 LYS A 182 110.230 136.665 16.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 107.588 136.967 15.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 108.236 135.731 16.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 107.586 137.123 17.656 1.00 0.00 H new ATOM 124 N ASN A 183 112.185 136.079 21.849 1.00 0.00 N ATOM 125 CA ASN A 183 113.206 135.052 21.678 1.00 0.00 C ATOM 126 C ASN A 183 112.854 133.807 22.485 1.00 0.00 C ATOM 127 O ASN A 183 112.890 132.690 21.970 1.00 0.00 O ATOM 128 CB ASN A 183 114.566 135.588 22.127 1.00 0.00 C ATOM 129 CG ASN A 183 115.079 136.616 21.125 1.00 0.00 C ATOM 130 OD1 ASN A 183 114.621 136.653 19.983 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.006 137.460 21.486 1.00 0.00 N ATOM 0 H ASN A 183 112.529 136.962 22.226 1.00 0.00 H new ATOM 0 HA ASN A 183 113.253 134.784 20.622 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.479 136.042 23.114 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.278 134.768 22.215 1.00 0.00 H new ATOM 0 HD21 ASN A 183 116.352 138.152 20.822 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.384 137.428 22.433 1.00 0.00 H new ATOM 138 N TRP A 184 112.515 134.008 23.754 1.00 0.00 N ATOM 139 CA TRP A 184 112.138 132.895 24.619 1.00 0.00 C ATOM 140 C TRP A 184 110.791 132.318 24.192 1.00 0.00 C ATOM 141 O TRP A 184 110.651 131.107 24.021 1.00 0.00 O ATOM 142 CB TRP A 184 112.054 133.368 26.072 1.00 0.00 C ATOM 143 CG TRP A 184 111.332 132.345 26.888 1.00 0.00 C ATOM 144 CD1 TRP A 184 111.917 131.307 27.528 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.904 132.243 27.164 1.00 0.00 C ATOM 146 NE1 TRP A 184 110.940 130.575 28.178 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.684 131.112 27.984 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.792 133.016 26.784 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.404 130.758 28.413 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.502 132.663 27.214 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.309 131.537 28.028 1.00 0.00 C ATOM 0 H TRP A 184 112.493 134.923 24.204 1.00 0.00 H new ATOM 0 HA TRP A 184 112.898 132.118 24.533 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.055 133.527 26.472 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.534 134.324 26.125 1.00 0.00 H new ATOM 0 HD1 TRP A 184 112.974 131.086 27.531 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.125 129.740 28.733 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.931 133.885 26.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.261 129.889 29.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.654 133.262 26.916 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.315 131.272 28.357 1.00 0.00 H new ATOM 162 N MET A 185 109.806 133.193 24.022 1.00 0.00 N ATOM 163 CA MET A 185 108.461 132.754 23.666 1.00 0.00 C ATOM 164 C MET A 185 108.495 131.881 22.416 1.00 0.00 C ATOM 165 O MET A 185 107.919 130.794 22.390 1.00 0.00 O ATOM 166 CB MET A 185 107.563 133.967 23.420 1.00 0.00 C ATOM 167 CG MET A 185 106.110 133.509 23.285 1.00 0.00 C ATOM 168 SD MET A 185 105.007 134.924 23.527 1.00 0.00 S ATOM 169 CE MET A 185 105.086 134.968 25.334 1.00 0.00 C ATOM 0 H MET A 185 109.911 134.202 24.124 1.00 0.00 H new ATOM 0 HA MET A 185 108.060 132.168 24.493 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.657 134.675 24.243 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.877 134.487 22.515 1.00 0.00 H new ATOM 0 HG2 MET A 185 105.946 133.070 22.301 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.892 132.734 24.020 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.335 135.660 25.714 1.00 0.00 H new ATOM 0 HE2 MET A 185 104.895 133.971 25.731 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.076 135.299 25.647 1.00 0.00 H new ATOM 179 N THR A 186 109.175 132.364 21.381 1.00 0.00 N ATOM 180 CA THR A 186 109.251 131.635 20.122 1.00 0.00 C ATOM 181 C THR A 186 110.115 130.387 20.276 1.00 0.00 C ATOM 182 O THR A 186 109.646 129.266 20.077 1.00 0.00 O ATOM 183 CB THR A 186 109.838 132.533 19.031 1.00 0.00 C ATOM 184 OG1 THR A 186 111.115 133.000 19.443 1.00 0.00 O ATOM 185 CG2 THR A 186 108.909 133.725 18.793 1.00 0.00 C ATOM 0 H THR A 186 109.678 133.251 21.389 1.00 0.00 H new ATOM 0 HA THR A 186 108.243 131.333 19.839 1.00 0.00 H new ATOM 0 HB THR A 186 109.938 131.965 18.106 1.00 0.00 H new ATOM 0 HG1 THR A 186 111.050 133.942 19.705 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.328 134.364 18.016 1.00 0.00 H new ATOM 0 HG22 THR A 186 107.929 133.366 18.478 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.806 134.296 19.716 1.00 0.00 H new ATOM 193 N GLU A 187 111.379 130.590 20.631 1.00 0.00 N ATOM 194 CA GLU A 187 112.322 129.482 20.727 1.00 0.00 C ATOM 195 C GLU A 187 111.844 128.457 21.751 1.00 0.00 C ATOM 196 O GLU A 187 111.731 127.270 21.448 1.00 0.00 O ATOM 197 CB GLU A 187 113.703 130.004 21.132 1.00 0.00 C ATOM 198 CG GLU A 187 114.704 128.848 21.138 1.00 0.00 C ATOM 199 CD GLU A 187 116.102 129.371 21.455 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.237 130.570 21.639 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.015 128.565 21.511 1.00 0.00 O ATOM 0 H GLU A 187 111.772 131.504 20.855 1.00 0.00 H new ATOM 0 HA GLU A 187 112.387 129.001 19.751 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.029 130.778 20.437 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.655 130.462 22.120 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.409 128.104 21.878 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.704 128.351 20.168 1.00 0.00 H new ATOM 208 N THR A 188 111.564 128.926 22.962 1.00 0.00 N ATOM 209 CA THR A 188 111.168 128.031 24.044 1.00 0.00 C ATOM 210 C THR A 188 109.947 127.211 23.641 1.00 0.00 C ATOM 211 O THR A 188 109.938 125.988 23.771 1.00 0.00 O ATOM 212 CB THR A 188 110.849 128.842 25.302 1.00 0.00 C ATOM 213 OG1 THR A 188 111.888 129.783 25.532 1.00 0.00 O ATOM 214 CG2 THR A 188 110.736 127.900 26.502 1.00 0.00 C ATOM 0 H THR A 188 111.603 129.912 23.218 1.00 0.00 H new ATOM 0 HA THR A 188 111.995 127.352 24.250 1.00 0.00 H new ATOM 0 HB THR A 188 109.905 129.369 25.166 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.642 130.365 26.281 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.509 128.478 27.398 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.939 127.178 26.324 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.680 127.372 26.640 1.00 0.00 H new ATOM 222 N LEU A 189 108.916 127.895 23.152 1.00 0.00 N ATOM 223 CA LEU A 189 107.685 127.222 22.757 1.00 0.00 C ATOM 224 C LEU A 189 107.914 126.373 21.511 1.00 0.00 C ATOM 225 O LEU A 189 107.238 125.366 21.301 1.00 0.00 O ATOM 226 CB LEU A 189 106.592 128.256 22.477 1.00 0.00 C ATOM 227 CG LEU A 189 106.309 129.057 23.750 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.254 130.124 23.457 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.792 128.115 24.839 1.00 0.00 C ATOM 0 H LEU A 189 108.909 128.907 23.021 1.00 0.00 H new ATOM 0 HA LEU A 189 107.371 126.572 23.573 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.906 128.925 21.676 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.683 127.758 22.138 1.00 0.00 H new ATOM 0 HG LEU A 189 107.227 129.537 24.089 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.052 130.695 24.363 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.621 130.795 22.680 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.336 129.644 23.118 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.590 128.684 25.746 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.874 127.635 24.499 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.543 127.353 25.048 1.00 0.00 H new ATOM 241 N LEU A 190 108.871 126.786 20.687 1.00 0.00 N ATOM 242 CA LEU A 190 109.195 126.045 19.474 1.00 0.00 C ATOM 243 C LEU A 190 109.542 124.597 19.807 1.00 0.00 C ATOM 244 O LEU A 190 108.954 123.666 19.256 1.00 0.00 O ATOM 245 CB LEU A 190 110.377 126.702 18.758 1.00 0.00 C ATOM 246 CG LEU A 190 110.262 126.459 17.253 1.00 0.00 C ATOM 247 CD1 LEU A 190 110.132 124.959 16.986 1.00 0.00 C ATOM 248 CD2 LEU A 190 109.025 127.181 16.713 1.00 0.00 C ATOM 0 H LEU A 190 109.433 127.624 20.836 1.00 0.00 H new ATOM 0 HA LEU A 190 108.323 126.058 18.821 1.00 0.00 H new ATOM 0 HB2 LEU A 190 110.391 127.772 18.964 1.00 0.00 H new ATOM 0 HB3 LEU A 190 111.315 126.293 19.132 1.00 0.00 H new ATOM 0 HG LEU A 190 111.153 126.841 16.755 1.00 0.00 H new ATOM 0 HD11 LEU A 190 110.050 124.786 15.913 1.00 0.00 H new ATOM 0 HD12 LEU A 190 111.012 124.443 17.370 1.00 0.00 H new ATOM 0 HD13 LEU A 190 109.241 124.577 17.484 1.00 0.00 H new ATOM 0 HD21 LEU A 190 108.942 127.008 15.640 1.00 0.00 H new ATOM 0 HD22 LEU A 190 108.134 126.799 17.212 1.00 0.00 H new ATOM 0 HD23 LEU A 190 109.116 128.251 16.902 1.00 0.00 H new ATOM 260 N VAL A 191 110.497 124.416 20.712 1.00 0.00 N ATOM 261 CA VAL A 191 110.912 123.077 21.114 1.00 0.00 C ATOM 262 C VAL A 191 109.799 122.384 21.895 1.00 0.00 C ATOM 263 O VAL A 191 109.640 121.166 21.820 1.00 0.00 O ATOM 264 CB VAL A 191 112.170 123.156 21.980 1.00 0.00 C ATOM 265 CG1 VAL A 191 113.357 123.586 21.116 1.00 0.00 C ATOM 266 CG2 VAL A 191 111.956 124.182 23.095 1.00 0.00 C ATOM 0 H VAL A 191 110.996 125.174 21.179 1.00 0.00 H new ATOM 0 HA VAL A 191 111.126 122.499 20.215 1.00 0.00 H new ATOM 0 HB VAL A 191 112.373 122.178 22.417 1.00 0.00 H new ATOM 0 HG11 VAL A 191 114.254 123.643 21.732 1.00 0.00 H new ATOM 0 HG12 VAL A 191 113.510 122.858 20.319 1.00 0.00 H new ATOM 0 HG13 VAL A 191 113.154 124.564 20.680 1.00 0.00 H new ATOM 0 HG21 VAL A 191 112.852 124.240 23.713 1.00 0.00 H new ATOM 0 HG22 VAL A 191 111.754 125.159 22.656 1.00 0.00 H new ATOM 0 HG23 VAL A 191 111.109 123.879 23.711 1.00 0.00 H new ATOM 276 N GLN A 192 109.030 123.169 22.642 1.00 0.00 N ATOM 277 CA GLN A 192 107.929 122.621 23.426 1.00 0.00 C ATOM 278 C GLN A 192 106.903 121.954 22.515 1.00 0.00 C ATOM 279 O GLN A 192 106.371 120.891 22.836 1.00 0.00 O ATOM 280 CB GLN A 192 107.254 123.735 24.229 1.00 0.00 C ATOM 281 CG GLN A 192 106.255 123.122 25.212 1.00 0.00 C ATOM 282 CD GLN A 192 105.620 124.219 26.061 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.246 125.247 26.317 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.407 124.059 26.516 1.00 0.00 N ATOM 0 H GLN A 192 109.147 124.179 22.721 1.00 0.00 H new ATOM 0 HA GLN A 192 108.331 121.874 24.110 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.003 124.314 24.769 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.743 124.424 23.557 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.483 122.579 24.667 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.760 122.400 25.854 1.00 0.00 H new ATOM 0 HE21 GLN A 192 103.890 123.206 26.302 1.00 0.00 H new ATOM 0 HE22 GLN A 192 103.976 124.787 27.085 1.00 0.00 H new ATOM 378 N GLU B 180 111.232 142.068 32.472 1.00 0.00 N ATOM 379 CA GLU B 180 109.988 142.116 31.713 1.00 0.00 C ATOM 380 C GLU B 180 109.442 140.710 31.489 1.00 0.00 C ATOM 381 O GLU B 180 108.236 140.478 31.589 1.00 0.00 O ATOM 382 CB GLU B 180 110.225 142.795 30.363 1.00 0.00 C ATOM 383 CG GLU B 180 110.537 144.276 30.583 1.00 0.00 C ATOM 384 CD GLU B 180 109.288 145.006 31.067 1.00 0.00 C ATOM 385 OE1 GLU B 180 108.213 144.444 30.942 1.00 0.00 O ATOM 386 OE2 GLU B 180 109.426 146.116 31.554 1.00 0.00 O ATOM 0 HA GLU B 180 109.258 142.690 32.284 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.051 142.312 29.842 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.343 142.688 29.731 1.00 0.00 H new ATOM 0 HG2 GLU B 180 111.337 144.383 31.315 1.00 0.00 H new ATOM 0 HG3 GLU B 180 110.893 144.723 29.655 1.00 0.00 H new ATOM 393 N VAL B 181 110.336 139.775 31.187 1.00 0.00 N ATOM 394 CA VAL B 181 109.931 138.395 30.945 1.00 0.00 C ATOM 395 C VAL B 181 109.213 137.825 32.165 1.00 0.00 C ATOM 396 O VAL B 181 108.175 137.176 32.038 1.00 0.00 O ATOM 397 CB VAL B 181 111.158 137.538 30.628 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.718 136.104 30.335 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.875 138.112 29.404 1.00 0.00 C ATOM 0 H VAL B 181 111.338 139.945 31.104 1.00 0.00 H new ATOM 0 HA VAL B 181 109.248 138.381 30.095 1.00 0.00 H new ATOM 0 HB VAL B 181 111.835 137.541 31.482 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.593 135.494 30.109 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.206 135.695 31.206 1.00 0.00 H new ATOM 0 HG13 VAL B 181 110.041 136.098 29.480 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.750 137.503 29.176 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.197 138.108 28.550 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.189 139.135 29.613 1.00 0.00 H new ATOM 409 N LYS B 182 109.771 138.075 33.344 1.00 0.00 N ATOM 410 CA LYS B 182 109.167 137.595 34.581 1.00 0.00 C ATOM 411 C LYS B 182 107.802 138.240 34.796 1.00 0.00 C ATOM 412 O LYS B 182 106.851 137.579 35.217 1.00 0.00 O ATOM 413 CB LYS B 182 110.078 137.916 35.768 1.00 0.00 C ATOM 414 CG LYS B 182 109.449 137.380 37.055 1.00 0.00 C ATOM 415 CD LYS B 182 110.394 137.638 38.231 1.00 0.00 C ATOM 416 CE LYS B 182 109.714 137.216 39.534 1.00 0.00 C ATOM 417 NZ LYS B 182 109.425 135.755 39.494 1.00 0.00 N ATOM 0 H LYS B 182 110.634 138.603 33.469 1.00 0.00 H new ATOM 0 HA LYS B 182 109.039 136.515 34.505 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.060 137.468 35.617 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.227 138.993 35.845 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.489 137.865 37.233 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.253 136.312 36.959 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.321 137.081 38.095 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.660 138.694 38.273 1.00 0.00 H new ATOM 0 HE2 LYS B 182 110.357 137.447 40.383 1.00 0.00 H new ATOM 0 HE3 LYS B 182 108.789 137.777 39.672 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.775 135.308 40.365 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.399 135.606 39.417 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 109.899 135.330 38.672 1.00 0.00 H new ATOM 431 N ASN B 183 107.712 139.534 34.505 1.00 0.00 N ATOM 432 CA ASN B 183 106.460 140.261 34.680 1.00 0.00 C ATOM 433 C ASN B 183 105.343 139.608 33.870 1.00 0.00 C ATOM 434 O ASN B 183 104.251 139.366 34.383 1.00 0.00 O ATOM 435 CB ASN B 183 106.633 141.714 34.235 1.00 0.00 C ATOM 436 CG ASN B 183 107.517 142.461 35.227 1.00 0.00 C ATOM 437 OD1 ASN B 183 107.682 142.024 36.366 1.00 0.00 O ATOM 438 ND2 ASN B 183 108.101 143.569 34.860 1.00 0.00 N ATOM 0 H ASN B 183 108.485 140.097 34.150 1.00 0.00 H new ATOM 0 HA ASN B 183 106.191 140.234 35.736 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.079 141.748 33.241 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.660 142.200 34.165 1.00 0.00 H new ATOM 0 HD21 ASN B 183 108.695 144.074 35.517 1.00 0.00 H new ATOM 0 HD22 ASN B 183 107.963 143.930 33.916 1.00 0.00 H new ATOM 445 N TRP B 184 105.626 139.326 32.603 1.00 0.00 N ATOM 446 CA TRP B 184 104.642 138.691 31.734 1.00 0.00 C ATOM 447 C TRP B 184 104.419 137.240 32.147 1.00 0.00 C ATOM 448 O TRP B 184 103.280 136.794 32.292 1.00 0.00 O ATOM 449 CB TRP B 184 105.118 138.742 30.281 1.00 0.00 C ATOM 450 CG TRP B 184 104.305 137.795 29.456 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.155 138.111 28.820 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.560 136.391 29.170 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.686 136.989 28.160 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.518 135.903 28.346 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.583 135.499 29.541 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.492 134.580 27.906 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.560 134.167 29.100 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.517 133.707 28.283 1.00 0.00 C ATOM 0 H TRP B 184 106.522 139.525 32.157 1.00 0.00 H new ATOM 0 HA TRP B 184 103.700 139.232 31.827 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.022 139.755 29.891 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.174 138.477 30.224 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.680 139.081 28.826 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.831 136.967 27.604 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.392 135.842 30.170 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.685 134.232 27.278 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.351 133.492 29.392 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.506 132.681 27.946 1.00 0.00 H new ATOM 469 N MET B 185 105.512 136.508 32.336 1.00 0.00 N ATOM 470 CA MET B 185 105.423 135.097 32.692 1.00 0.00 C ATOM 471 C MET B 185 104.574 134.914 33.946 1.00 0.00 C ATOM 472 O MET B 185 103.670 134.079 33.979 1.00 0.00 O ATOM 473 CB MET B 185 106.823 134.531 32.935 1.00 0.00 C ATOM 474 CG MET B 185 106.743 133.009 33.067 1.00 0.00 C ATOM 475 SD MET B 185 108.386 132.293 32.813 1.00 0.00 S ATOM 476 CE MET B 185 108.398 132.391 31.005 1.00 0.00 C ATOM 0 H MET B 185 106.463 136.865 32.249 1.00 0.00 H new ATOM 0 HA MET B 185 104.953 134.562 31.867 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.484 134.801 32.111 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.249 134.963 33.840 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.365 132.738 34.053 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.042 132.606 32.336 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.263 131.852 30.617 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.485 131.944 30.610 1.00 0.00 H new ATOM 0 HE3 MET B 185 108.453 133.435 30.698 1.00 0.00 H new ATOM 486 N THR B 186 104.871 135.699 34.976 1.00 0.00 N ATOM 487 CA THR B 186 104.153 135.590 36.240 1.00 0.00 C ATOM 488 C THR B 186 102.730 136.119 36.096 1.00 0.00 C ATOM 489 O THR B 186 101.761 135.386 36.296 1.00 0.00 O ATOM 490 CB THR B 186 104.885 136.379 37.328 1.00 0.00 C ATOM 491 OG1 THR B 186 104.998 137.737 36.929 1.00 0.00 O ATOM 492 CG2 THR B 186 106.280 135.788 37.539 1.00 0.00 C ATOM 0 H THR B 186 105.599 136.413 34.961 1.00 0.00 H new ATOM 0 HA THR B 186 104.111 134.538 36.521 1.00 0.00 H new ATOM 0 HB THR B 186 104.324 136.319 38.261 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.873 137.884 36.513 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.800 136.351 38.314 1.00 0.00 H new ATOM 0 HG22 THR B 186 106.191 134.746 37.845 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.844 135.846 36.608 1.00 0.00 H new ATOM 500 N GLU B 187 102.611 137.395 35.746 1.00 0.00 N ATOM 501 CA GLU B 187 101.304 138.038 35.665 1.00 0.00 C ATOM 502 C GLU B 187 100.421 137.327 34.644 1.00 0.00 C ATOM 503 O GLU B 187 99.291 136.944 34.948 1.00 0.00 O ATOM 504 CB GLU B 187 101.467 139.506 35.268 1.00 0.00 C ATOM 505 CG GLU B 187 100.096 140.186 35.251 1.00 0.00 C ATOM 506 CD GLU B 187 100.254 141.668 34.930 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.380 142.097 34.745 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.245 142.352 34.874 1.00 0.00 O ATOM 0 H GLU B 187 103.398 138.002 35.515 1.00 0.00 H new ATOM 0 HA GLU B 187 100.829 137.979 36.644 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.127 140.013 35.972 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.933 139.578 34.285 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.454 139.711 34.509 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.609 140.065 36.218 1.00 0.00 H new ATOM 515 N THR B 188 100.943 137.155 33.435 1.00 0.00 N ATOM 516 CA THR B 188 100.171 136.545 32.359 1.00 0.00 C ATOM 517 C THR B 188 99.682 135.159 32.768 1.00 0.00 C ATOM 518 O THR B 188 98.497 134.847 32.647 1.00 0.00 O ATOM 519 CB THR B 188 101.029 136.435 31.097 1.00 0.00 C ATOM 520 OG1 THR B 188 101.684 137.673 30.862 1.00 0.00 O ATOM 521 CG2 THR B 188 100.139 136.090 29.902 1.00 0.00 C ATOM 0 H THR B 188 101.891 137.427 33.176 1.00 0.00 H new ATOM 0 HA THR B 188 99.306 137.176 32.155 1.00 0.00 H new ATOM 0 HB THR B 188 101.774 135.650 31.230 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.398 137.545 30.203 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.751 136.012 29.003 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.638 135.139 30.084 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.393 136.873 29.766 1.00 0.00 H new ATOM 529 N LEU B 189 100.603 134.333 33.253 1.00 0.00 N ATOM 530 CA LEU B 189 100.260 132.971 33.647 1.00 0.00 C ATOM 531 C LEU B 189 99.392 132.979 34.901 1.00 0.00 C ATOM 532 O LEU B 189 98.594 132.067 35.122 1.00 0.00 O ATOM 533 CB LEU B 189 101.535 132.167 33.912 1.00 0.00 C ATOM 534 CG LEU B 189 102.375 132.108 32.636 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.674 131.350 32.913 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.587 131.383 31.541 1.00 0.00 C ATOM 0 H LEU B 189 101.584 134.579 33.382 1.00 0.00 H new ATOM 0 HA LEU B 189 99.701 132.508 32.834 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.108 132.628 34.716 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.281 131.159 34.240 1.00 0.00 H new ATOM 0 HG LEU B 189 102.609 133.121 32.308 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.272 131.308 32.003 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.236 131.864 33.693 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.441 130.337 33.241 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.185 131.340 30.630 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.354 130.370 31.870 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.661 131.922 31.342 1.00 0.00 H new ATOM 548 N LEU B 190 99.554 134.014 35.721 1.00 0.00 N ATOM 549 CA LEU B 190 98.764 134.140 36.940 1.00 0.00 C ATOM 550 C LEU B 190 97.274 134.115 36.619 1.00 0.00 C ATOM 551 O LEU B 190 96.523 133.312 37.172 1.00 0.00 O ATOM 552 CB LEU B 190 99.113 135.447 37.654 1.00 0.00 C ATOM 553 CG LEU B 190 98.914 135.275 39.161 1.00 0.00 C ATOM 554 CD1 LEU B 190 97.495 134.778 39.436 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.923 134.256 39.693 1.00 0.00 C ATOM 0 H LEU B 190 100.219 134.771 35.565 1.00 0.00 H new ATOM 0 HA LEU B 190 98.997 133.297 37.590 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.146 135.725 37.442 1.00 0.00 H new ATOM 0 HB3 LEU B 190 98.483 136.256 37.283 1.00 0.00 H new ATOM 0 HG LEU B 190 99.065 136.233 39.659 1.00 0.00 H new ATOM 0 HD11 LEU B 190 97.354 134.656 40.510 1.00 0.00 H new ATOM 0 HD12 LEU B 190 96.775 135.503 39.056 1.00 0.00 H new ATOM 0 HD13 LEU B 190 97.342 133.820 38.939 1.00 0.00 H new ATOM 0 HD21 LEU B 190 99.783 134.132 40.767 1.00 0.00 H new ATOM 0 HD22 LEU B 190 99.771 133.299 39.194 1.00 0.00 H new ATOM 0 HD23 LEU B 190 100.935 134.610 39.498 1.00 0.00 H new ATOM 567 N VAL B 191 96.852 134.999 35.720 1.00 0.00 N ATOM 568 CA VAL B 191 95.449 135.066 35.330 1.00 0.00 C ATOM 569 C VAL B 191 95.048 133.817 34.552 1.00 0.00 C ATOM 570 O VAL B 191 93.911 133.354 34.646 1.00 0.00 O ATOM 571 CB VAL B 191 95.206 136.306 34.467 1.00 0.00 C ATOM 572 CG1 VAL B 191 95.341 137.562 35.328 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.237 136.349 33.337 1.00 0.00 C ATOM 0 H VAL B 191 97.457 135.674 35.251 1.00 0.00 H new ATOM 0 HA VAL B 191 94.843 135.127 36.234 1.00 0.00 H new ATOM 0 HB VAL B 191 94.203 136.263 34.043 1.00 0.00 H new ATOM 0 HG11 VAL B 191 95.168 138.445 34.713 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.607 137.531 36.134 1.00 0.00 H new ATOM 0 HG13 VAL B 191 96.344 137.606 35.752 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.065 137.232 32.721 1.00 0.00 H new ATOM 0 HG22 VAL B 191 97.240 136.392 33.761 1.00 0.00 H new ATOM 0 HG23 VAL B 191 96.141 135.454 32.723 1.00 0.00 H new ATOM 583 N GLN B 192 95.990 133.276 33.787 1.00 0.00 N ATOM 584 CA GLN B 192 95.722 132.080 32.995 1.00 0.00 C ATOM 585 C GLN B 192 95.346 130.912 33.899 1.00 0.00 C ATOM 586 O GLN B 192 94.452 130.128 33.578 1.00 0.00 O ATOM 587 CB GLN B 192 96.958 131.713 32.171 1.00 0.00 C ATOM 588 CG GLN B 192 96.603 130.594 31.189 1.00 0.00 C ATOM 589 CD GLN B 192 97.814 130.253 30.328 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.646 131.118 30.054 1.00 0.00 O ATOM 591 NE2 GLN B 192 97.964 129.036 29.881 1.00 0.00 N ATOM 0 H GLN B 192 96.938 133.642 33.698 1.00 0.00 H new ATOM 0 HA GLN B 192 94.888 132.289 32.326 1.00 0.00 H new ATOM 0 HB2 GLN B 192 97.319 132.587 31.628 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.765 131.391 32.829 1.00 0.00 H new ATOM 0 HG2 GLN B 192 96.274 129.710 31.735 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.772 130.905 30.556 1.00 0.00 H new ATOM 0 HE21 GLN B 192 97.274 128.320 30.109 1.00 0.00 H new ATOM 0 HE22 GLN B 192 98.771 128.801 29.304 1.00 0.00 H new ATOM 600 N ASN B 193 96.033 130.800 35.031 1.00 0.00 N ATOM 601 CA ASN B 193 95.759 129.725 35.977 1.00 0.00 C ATOM 602 C ASN B 193 94.513 130.038 36.799 1.00 0.00 C ATOM 603 O ASN B 193 93.678 129.158 36.930 1.00 0.00 O ATOM 604 CB ASN B 193 96.955 129.534 36.912 1.00 0.00 C ATOM 605 CG ASN B 193 96.676 128.399 37.890 1.00 0.00 C ATOM 606 OD1 ASN B 193 95.601 127.799 37.857 1.00 0.00 O ATOM 607 ND2 ASN B 193 97.585 128.065 38.765 1.00 0.00 N ATOM 0 H ASN B 193 96.779 131.436 35.314 1.00 0.00 H new ATOM 0 HA ASN B 193 95.588 128.807 35.414 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.850 129.312 36.331 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.151 130.456 37.459 1.00 0.00 H new ATOM 0 HD21 ASN B 193 97.405 127.306 39.423 1.00 0.00 H new ATOM 0 HD22 ASN B 193 98.475 128.563 38.791 1.00 0.00 H new