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+ -130:sc= -0.284 (180deg=-1.34!) USER MOD Single : A 183 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 185 MET CE :methyl -151:sc= -1.22 (180deg=-4.02!) USER MOD Single : A 186 THR OG1 : rot -103:sc= 0.878 USER MOD Single : A 188 THR OG1 : rot 174:sc= -1.15! USER MOD Single : A 192 GLN : amide:sc= -0.0106 K(o=-0.011,f=-1.2) USER MOD Single : B 182 LYS NZ :NH3+ -145:sc= -0.28 (180deg=-1.27!) USER MOD Single : B 183 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : B 185 MET CE :methyl -148:sc= -1.93 (180deg=-4.33!) USER MOD Single : B 186 THR OG1 : rot -85:sc= 0.933 USER MOD Single : B 188 THR OG1 : rot 170:sc= -1.17! USER MOD Single : B 192 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : B 193 ASN : amide:sc= -4.39! C(o=-4.4!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.443 140.330 23.574 1.00 0.00 N ATOM 72 CA GLU A 180 113.926 139.272 24.457 1.00 0.00 C ATOM 73 C GLU A 180 112.801 138.292 24.780 1.00 0.00 C ATOM 74 O GLU A 180 113.006 137.076 24.778 1.00 0.00 O ATOM 75 CB GLU A 180 114.460 139.883 25.754 1.00 0.00 C ATOM 76 CG GLU A 180 115.720 140.697 25.454 1.00 0.00 C ATOM 77 CD GLU A 180 116.859 139.768 25.050 1.00 0.00 C ATOM 78 OE1 GLU A 180 116.740 138.578 25.295 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.832 140.258 24.502 1.00 0.00 O ATOM 0 HA GLU A 180 114.727 138.735 23.950 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.701 140.521 26.207 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.686 139.096 26.473 1.00 0.00 H new ATOM 0 HG2 GLU A 180 115.520 141.410 24.654 1.00 0.00 H new ATOM 0 HG3 GLU A 180 116.006 141.276 26.332 1.00 0.00 H new ATOM 86 N VAL A 181 111.615 138.828 25.051 1.00 0.00 N ATOM 87 CA VAL A 181 110.462 137.989 25.364 1.00 0.00 C ATOM 88 C VAL A 181 110.111 137.102 24.173 1.00 0.00 C ATOM 89 O VAL A 181 109.857 135.909 24.330 1.00 0.00 O ATOM 90 CB VAL A 181 109.264 138.863 25.728 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.009 137.992 25.836 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.525 139.550 27.071 1.00 0.00 C ATOM 0 H VAL A 181 111.427 139.831 25.061 1.00 0.00 H new ATOM 0 HA VAL A 181 110.714 137.354 26.213 1.00 0.00 H new ATOM 0 HB VAL A 181 109.116 139.617 24.955 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.154 138.616 26.096 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.823 137.502 24.880 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.155 137.237 26.609 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.671 140.174 27.332 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.672 138.795 27.843 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.418 140.170 26.995 1.00 0.00 H new ATOM 102 N LYS A 182 110.095 137.696 22.985 1.00 0.00 N ATOM 103 CA LYS A 182 109.789 136.947 21.771 1.00 0.00 C ATOM 104 C LYS A 182 110.801 135.818 21.578 1.00 0.00 C ATOM 105 O LYS A 182 110.438 134.712 21.174 1.00 0.00 O ATOM 106 CB LYS A 182 109.824 137.878 20.561 1.00 0.00 C ATOM 107 CG LYS A 182 109.617 137.064 19.281 1.00 0.00 C ATOM 108 CD LYS A 182 109.425 138.009 18.094 1.00 0.00 C ATOM 109 CE LYS A 182 107.952 138.421 18.001 1.00 0.00 C ATOM 110 NZ LYS A 182 107.117 137.209 17.761 1.00 0.00 N ATOM 0 H LYS A 182 110.289 138.686 22.836 1.00 0.00 H new ATOM 0 HA LYS A 182 108.791 136.518 21.867 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.047 138.637 20.651 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.779 138.402 20.520 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.477 136.417 19.107 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.747 136.417 19.387 1.00 0.00 H new ATOM 0 HD2 LYS A 182 110.054 138.892 18.213 1.00 0.00 H new ATOM 0 HD3 LYS A 182 109.735 137.519 17.171 1.00 0.00 H new ATOM 0 HE2 LYS A 182 107.641 138.914 18.922 1.00 0.00 H new ATOM 0 HE3 LYS A 182 107.813 139.139 17.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 106.478 137.381 16.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 107.734 136.400 17.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 106.556 137.000 18.612 1.00 0.00 H new ATOM 124 N ASN A 183 112.068 136.108 21.862 1.00 0.00 N ATOM 125 CA ASN A 183 113.117 135.107 21.700 1.00 0.00 C ATOM 126 C ASN A 183 112.817 133.872 22.545 1.00 0.00 C ATOM 127 O ASN A 183 112.858 132.746 22.045 1.00 0.00 O ATOM 128 CB ASN A 183 114.464 135.698 22.132 1.00 0.00 C ATOM 129 CG ASN A 183 115.563 134.653 21.983 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.930 133.993 22.955 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.114 134.462 20.815 1.00 0.00 N ATOM 0 H ASN A 183 112.390 137.015 22.201 1.00 0.00 H new ATOM 0 HA ASN A 183 113.158 134.816 20.650 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.698 136.573 21.525 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.408 136.034 23.167 1.00 0.00 H new ATOM 0 HD21 ASN A 183 116.850 133.765 20.706 1.00 0.00 H new ATOM 0 HD22 ASN A 183 115.808 135.010 20.011 1.00 0.00 H new ATOM 138 N TRP A 184 112.504 134.089 23.817 1.00 0.00 N ATOM 139 CA TRP A 184 112.179 132.985 24.709 1.00 0.00 C ATOM 140 C TRP A 184 110.831 132.369 24.344 1.00 0.00 C ATOM 141 O TRP A 184 110.698 131.153 24.258 1.00 0.00 O ATOM 142 CB TRP A 184 112.140 133.480 26.158 1.00 0.00 C ATOM 143 CG TRP A 184 111.469 132.461 27.026 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.089 131.467 27.686 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.046 132.313 27.308 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.150 130.726 28.378 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.873 131.205 28.170 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.902 133.027 26.910 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.611 130.819 28.621 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.630 132.640 27.360 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.485 131.538 28.214 1.00 0.00 C ATOM 0 H TRP A 184 112.469 135.012 24.250 1.00 0.00 H new ATOM 0 HA TRP A 184 112.950 132.222 24.603 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.153 133.665 26.516 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.604 134.428 26.214 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.152 131.278 27.677 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.373 129.925 28.969 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.003 133.879 26.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.505 129.970 29.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.758 133.195 27.046 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.504 131.245 28.557 1.00 0.00 H new ATOM 162 N MET A 185 109.835 133.228 24.136 1.00 0.00 N ATOM 163 CA MET A 185 108.494 132.754 23.822 1.00 0.00 C ATOM 164 C MET A 185 108.516 131.862 22.589 1.00 0.00 C ATOM 165 O MET A 185 107.903 130.794 22.573 1.00 0.00 O ATOM 166 CB MET A 185 107.567 133.950 23.573 1.00 0.00 C ATOM 167 CG MET A 185 106.133 133.453 23.387 1.00 0.00 C ATOM 168 SD MET A 185 105.004 134.867 23.368 1.00 0.00 S ATOM 169 CE MET A 185 105.256 135.373 25.088 1.00 0.00 C ATOM 0 H MET A 185 109.931 134.243 24.179 1.00 0.00 H new ATOM 0 HA MET A 185 108.125 132.174 24.668 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.617 134.643 24.412 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.891 134.497 22.688 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.048 132.894 22.455 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.865 132.771 24.194 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.352 135.855 25.462 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.478 134.496 25.696 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.090 136.073 25.143 1.00 0.00 H new ATOM 179 N THR A 186 109.228 132.301 21.558 1.00 0.00 N ATOM 180 CA THR A 186 109.303 131.535 20.328 1.00 0.00 C ATOM 181 C THR A 186 110.184 130.305 20.491 1.00 0.00 C ATOM 182 O THR A 186 109.727 129.177 20.323 1.00 0.00 O ATOM 183 CB THR A 186 109.877 132.416 19.202 1.00 0.00 C ATOM 184 OG1 THR A 186 111.138 132.930 19.605 1.00 0.00 O ATOM 185 CG2 THR A 186 108.919 133.575 18.917 1.00 0.00 C ATOM 0 H THR A 186 109.755 133.174 21.552 1.00 0.00 H new ATOM 0 HA THR A 186 108.294 131.208 20.077 1.00 0.00 H new ATOM 0 HB THR A 186 109.998 131.819 18.298 1.00 0.00 H new ATOM 0 HG1 THR A 186 111.040 133.869 19.867 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.327 134.197 18.120 1.00 0.00 H new ATOM 0 HG22 THR A 186 107.951 133.180 18.609 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.796 134.175 19.818 1.00 0.00 H new ATOM 193 N GLU A 187 111.448 130.531 20.838 1.00 0.00 N ATOM 194 CA GLU A 187 112.386 129.431 20.966 1.00 0.00 C ATOM 195 C GLU A 187 111.929 128.425 22.006 1.00 0.00 C ATOM 196 O GLU A 187 111.893 127.219 21.744 1.00 0.00 O ATOM 197 CB GLU A 187 113.770 129.977 21.367 1.00 0.00 C ATOM 198 CG GLU A 187 114.328 130.849 20.239 1.00 0.00 C ATOM 199 CD GLU A 187 114.659 129.987 19.027 1.00 0.00 C ATOM 200 OE1 GLU A 187 114.761 128.783 19.192 1.00 0.00 O ATOM 201 OE2 GLU A 187 114.807 130.544 17.952 1.00 0.00 O ATOM 0 H GLU A 187 111.838 131.453 21.032 1.00 0.00 H new ATOM 0 HA GLU A 187 112.441 128.926 20.002 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.690 130.560 22.284 1.00 0.00 H new ATOM 0 HB3 GLU A 187 114.452 129.152 21.573 1.00 0.00 H new ATOM 0 HG2 GLU A 187 113.600 131.612 19.964 1.00 0.00 H new ATOM 0 HG3 GLU A 187 115.223 131.370 20.580 1.00 0.00 H new ATOM 208 N THR A 188 111.563 128.924 23.182 1.00 0.00 N ATOM 209 CA THR A 188 111.155 128.045 24.266 1.00 0.00 C ATOM 210 C THR A 188 109.927 127.234 23.887 1.00 0.00 C ATOM 211 O THR A 188 109.923 126.004 23.995 1.00 0.00 O ATOM 212 CB THR A 188 110.842 128.882 25.517 1.00 0.00 C ATOM 213 OG1 THR A 188 111.913 129.782 25.764 1.00 0.00 O ATOM 214 CG2 THR A 188 110.668 127.957 26.725 1.00 0.00 C ATOM 0 H THR A 188 111.541 129.919 23.405 1.00 0.00 H new ATOM 0 HA THR A 188 111.974 127.355 24.469 1.00 0.00 H new ATOM 0 HB THR A 188 109.922 129.443 25.355 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.676 130.377 26.506 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.446 128.553 27.610 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.847 127.265 26.538 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.587 127.394 26.887 1.00 0.00 H new ATOM 222 N LEU A 189 108.889 127.924 23.428 1.00 0.00 N ATOM 223 CA LEU A 189 107.642 127.258 23.059 1.00 0.00 C ATOM 224 C LEU A 189 107.821 126.454 21.779 1.00 0.00 C ATOM 225 O LEU A 189 107.205 125.402 21.601 1.00 0.00 O ATOM 226 CB LEU A 189 106.536 128.294 22.870 1.00 0.00 C ATOM 227 CG LEU A 189 106.374 129.109 24.161 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.255 130.139 23.967 1.00 0.00 C ATOM 229 CD2 LEU A 189 106.013 128.176 25.316 1.00 0.00 C ATOM 0 H LEU A 189 108.884 128.936 23.303 1.00 0.00 H new ATOM 0 HA LEU A 189 107.364 126.575 23.862 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.780 128.955 22.038 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.598 127.799 22.619 1.00 0.00 H new ATOM 0 HG LEU A 189 107.309 129.619 24.391 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.134 130.722 24.880 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.512 130.805 23.143 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.322 129.624 23.739 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.899 128.757 26.231 1.00 0.00 H new ATOM 0 HD22 LEU A 189 105.077 127.665 25.092 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.806 127.440 25.450 1.00 0.00 H new ATOM 241 N LEU A 190 108.671 126.958 20.886 1.00 0.00 N ATOM 242 CA LEU A 190 108.929 126.272 19.624 1.00 0.00 C ATOM 243 C LEU A 190 109.415 124.849 19.887 1.00 0.00 C ATOM 244 O LEU A 190 108.935 123.896 19.267 1.00 0.00 O ATOM 245 CB LEU A 190 109.984 127.038 18.824 1.00 0.00 C ATOM 246 CG LEU A 190 110.391 126.216 17.600 1.00 0.00 C ATOM 247 CD1 LEU A 190 109.162 125.945 16.731 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.428 126.996 16.789 1.00 0.00 C ATOM 0 H LEU A 190 109.187 127.829 21.011 1.00 0.00 H new ATOM 0 HA LEU A 190 108.003 126.229 19.051 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.588 128.004 18.511 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.855 127.237 19.448 1.00 0.00 H new ATOM 0 HG LEU A 190 110.818 125.267 17.925 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.455 125.359 15.860 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.423 125.391 17.309 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.732 126.892 16.404 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.720 126.413 15.916 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.999 127.944 16.465 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.305 127.187 17.408 1.00 0.00 H new ATOM 260 N VAL A 191 110.373 124.713 20.796 1.00 0.00 N ATOM 261 CA VAL A 191 110.903 123.399 21.141 1.00 0.00 C ATOM 262 C VAL A 191 109.829 122.560 21.838 1.00 0.00 C ATOM 263 O VAL A 191 109.673 121.373 21.550 1.00 0.00 O ATOM 264 CB VAL A 191 112.112 123.548 22.065 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.535 122.172 22.583 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.269 124.176 21.285 1.00 0.00 C ATOM 0 H VAL A 191 110.796 125.490 21.304 1.00 0.00 H new ATOM 0 HA VAL A 191 111.209 122.897 20.223 1.00 0.00 H new ATOM 0 HB VAL A 191 111.849 124.186 22.909 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.397 122.280 23.241 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.710 121.722 23.136 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.800 121.532 21.741 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.133 124.284 21.940 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.530 123.535 20.443 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.969 125.157 20.916 1.00 0.00 H new ATOM 276 N GLN A 192 109.099 123.186 22.756 1.00 0.00 N ATOM 277 CA GLN A 192 108.055 122.483 23.493 1.00 0.00 C ATOM 278 C GLN A 192 106.995 121.950 22.540 1.00 0.00 C ATOM 279 O GLN A 192 106.533 120.814 22.679 1.00 0.00 O ATOM 280 CB GLN A 192 107.404 123.429 24.504 1.00 0.00 C ATOM 281 CG GLN A 192 106.376 122.661 25.335 1.00 0.00 C ATOM 282 CD GLN A 192 105.815 123.560 26.432 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.505 124.459 26.913 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.597 123.370 26.859 1.00 0.00 N ATOM 0 H GLN A 192 109.209 124.169 23.006 1.00 0.00 H new ATOM 0 HA GLN A 192 108.509 121.644 24.020 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.164 123.861 25.155 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.922 124.257 23.985 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.568 122.308 24.694 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.840 121.779 25.778 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.027 122.625 26.459 1.00 0.00 H new ATOM 0 HE22 GLN A 192 104.215 123.967 27.593 1.00 0.00 H new ATOM 378 N GLU B 180 111.520 141.760 32.706 1.00 0.00 N ATOM 379 CA GLU B 180 110.378 141.954 31.818 1.00 0.00 C ATOM 380 C GLU B 180 109.698 140.621 31.522 1.00 0.00 C ATOM 381 O GLU B 180 108.469 140.522 31.537 1.00 0.00 O ATOM 382 CB GLU B 180 110.842 142.593 30.508 1.00 0.00 C ATOM 383 CG GLU B 180 111.322 144.020 30.776 1.00 0.00 C ATOM 384 CD GLU B 180 110.136 144.910 31.136 1.00 0.00 C ATOM 385 OE1 GLU B 180 109.018 144.521 30.840 1.00 0.00 O ATOM 386 OE2 GLU B 180 110.364 145.967 31.701 1.00 0.00 O ATOM 0 HA GLU B 180 109.663 142.612 32.312 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.647 142.004 30.069 1.00 0.00 H new ATOM 0 HB3 GLU B 180 110.025 142.603 29.787 1.00 0.00 H new ATOM 0 HG2 GLU B 180 112.048 144.022 31.589 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.829 144.414 29.895 1.00 0.00 H new ATOM 393 N VAL B 181 110.505 139.596 31.258 1.00 0.00 N ATOM 394 CA VAL B 181 109.969 138.269 30.965 1.00 0.00 C ATOM 395 C VAL B 181 109.194 137.730 32.164 1.00 0.00 C ATOM 396 O VAL B 181 108.100 137.191 32.014 1.00 0.00 O ATOM 397 CB VAL B 181 111.107 137.314 30.611 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.570 135.882 30.546 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.694 137.700 29.251 1.00 0.00 C ATOM 0 H VAL B 181 111.523 139.657 31.241 1.00 0.00 H new ATOM 0 HA VAL B 181 109.289 138.348 30.116 1.00 0.00 H new ATOM 0 HB VAL B 181 111.884 137.377 31.373 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.382 135.200 30.293 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.152 135.606 31.514 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.793 135.819 29.784 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.506 137.018 28.999 1.00 0.00 H new ATOM 0 HG22 VAL B 181 110.918 137.637 28.489 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.077 138.720 29.296 1.00 0.00 H new ATOM 409 N LYS B 182 109.775 137.878 33.350 1.00 0.00 N ATOM 410 CA LYS B 182 109.124 137.412 34.569 1.00 0.00 C ATOM 411 C LYS B 182 107.783 138.119 34.758 1.00 0.00 C ATOM 412 O LYS B 182 106.802 137.504 35.179 1.00 0.00 O ATOM 413 CB LYS B 182 110.022 137.685 35.775 1.00 0.00 C ATOM 414 CG LYS B 182 109.287 137.294 37.060 1.00 0.00 C ATOM 415 CD LYS B 182 110.251 137.361 38.245 1.00 0.00 C ATOM 416 CE LYS B 182 111.024 136.044 38.351 1.00 0.00 C ATOM 417 NZ LYS B 182 110.066 134.930 38.607 1.00 0.00 N ATOM 0 H LYS B 182 110.687 138.313 33.493 1.00 0.00 H new ATOM 0 HA LYS B 182 108.950 136.339 34.483 1.00 0.00 H new ATOM 0 HB2 LYS B 182 110.949 137.118 35.687 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.295 138.740 35.807 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.444 137.964 37.226 1.00 0.00 H new ATOM 0 HG3 LYS B 182 108.880 136.287 36.966 1.00 0.00 H new ATOM 0 HD2 LYS B 182 110.944 138.192 38.117 1.00 0.00 H new ATOM 0 HD3 LYS B 182 109.699 137.546 39.166 1.00 0.00 H new ATOM 0 HE2 LYS B 182 111.578 135.859 37.430 1.00 0.00 H new ATOM 0 HE3 LYS B 182 111.756 136.102 39.157 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 110.510 134.227 39.231 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 109.210 135.306 39.063 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 109.809 134.479 37.706 1.00 0.00 H new ATOM 431 N ASN B 183 107.753 139.414 34.452 1.00 0.00 N ATOM 432 CA ASN B 183 106.526 140.190 34.608 1.00 0.00 C ATOM 433 C ASN B 183 105.400 139.588 33.772 1.00 0.00 C ATOM 434 O ASN B 183 104.302 139.352 34.279 1.00 0.00 O ATOM 435 CB ASN B 183 106.771 141.635 34.161 1.00 0.00 C ATOM 436 CG ASN B 183 105.486 142.444 34.290 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.767 142.630 33.308 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.151 142.939 35.450 1.00 0.00 N ATOM 0 H ASN B 183 108.552 139.942 34.100 1.00 0.00 H new ATOM 0 HA ASN B 183 106.235 140.171 35.658 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.556 142.084 34.769 1.00 0.00 H new ATOM 0 HB3 ASN B 183 107.119 141.651 33.128 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.292 143.481 35.544 1.00 0.00 H new ATOM 0 HD22 ASN B 183 105.748 142.784 36.262 1.00 0.00 H new ATOM 445 N TRP B 184 105.683 139.330 32.501 1.00 0.00 N ATOM 446 CA TRP B 184 104.694 138.725 31.620 1.00 0.00 C ATOM 447 C TRP B 184 104.439 137.270 32.011 1.00 0.00 C ATOM 448 O TRP B 184 103.295 136.838 32.113 1.00 0.00 O ATOM 449 CB TRP B 184 105.181 138.783 30.170 1.00 0.00 C ATOM 450 CG TRP B 184 104.358 137.866 29.319 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.237 138.209 28.659 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.570 136.447 29.055 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.750 137.105 27.987 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.536 135.992 28.204 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.551 135.524 29.460 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.476 134.667 27.770 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.492 134.190 29.028 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.457 133.762 28.184 1.00 0.00 C ATOM 0 H TRP B 184 106.581 139.528 32.061 1.00 0.00 H new ATOM 0 HA TRP B 184 103.763 139.284 31.717 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.110 139.804 29.794 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.231 138.496 30.118 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.789 139.192 28.655 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.914 137.112 27.403 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.354 135.844 30.107 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.677 134.343 27.119 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.248 133.489 29.348 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.418 132.734 27.854 1.00 0.00 H new ATOM 469 N MET B 185 105.521 136.524 32.226 1.00 0.00 N ATOM 470 CA MET B 185 105.398 135.113 32.563 1.00 0.00 C ATOM 471 C MET B 185 104.523 134.928 33.796 1.00 0.00 C ATOM 472 O MET B 185 103.634 134.077 33.814 1.00 0.00 O ATOM 473 CB MET B 185 106.789 134.524 32.834 1.00 0.00 C ATOM 474 CG MET B 185 106.672 133.011 33.029 1.00 0.00 C ATOM 475 SD MET B 185 108.327 132.278 33.050 1.00 0.00 S ATOM 476 CE MET B 185 108.726 132.580 31.307 1.00 0.00 C ATOM 0 H MET B 185 106.479 136.870 32.173 1.00 0.00 H new ATOM 0 HA MET B 185 104.934 134.596 31.723 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.457 134.744 32.001 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.224 134.983 33.722 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.154 132.793 33.963 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.079 132.574 32.225 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.373 131.784 30.938 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.807 132.601 30.722 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.239 133.537 31.212 1.00 0.00 H new ATOM 486 N THR B 186 104.774 135.733 34.821 1.00 0.00 N ATOM 487 CA THR B 186 104.014 135.624 36.053 1.00 0.00 C ATOM 488 C THR B 186 102.606 136.173 35.891 1.00 0.00 C ATOM 489 O THR B 186 101.625 135.456 36.079 1.00 0.00 O ATOM 490 CB THR B 186 104.731 136.400 37.175 1.00 0.00 C ATOM 491 OG1 THR B 186 104.905 137.751 36.772 1.00 0.00 O ATOM 492 CG2 THR B 186 106.097 135.767 37.447 1.00 0.00 C ATOM 0 H THR B 186 105.490 136.459 34.822 1.00 0.00 H new ATOM 0 HA THR B 186 103.944 134.567 36.309 1.00 0.00 H new ATOM 0 HB THR B 186 104.131 136.363 38.084 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.725 137.831 36.242 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.602 136.318 38.241 1.00 0.00 H new ATOM 0 HG22 THR B 186 105.963 134.730 37.754 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.701 135.802 36.540 1.00 0.00 H new ATOM 500 N GLU B 187 102.513 137.447 35.523 1.00 0.00 N ATOM 501 CA GLU B 187 101.215 138.085 35.392 1.00 0.00 C ATOM 502 C GLU B 187 100.350 137.378 34.363 1.00 0.00 C ATOM 503 O GLU B 187 99.190 137.052 34.633 1.00 0.00 O ATOM 504 CB GLU B 187 101.402 139.554 34.969 1.00 0.00 C ATOM 505 CG GLU B 187 102.102 140.328 36.089 1.00 0.00 C ATOM 506 CD GLU B 187 101.179 140.450 37.296 1.00 0.00 C ATOM 507 OE1 GLU B 187 99.992 140.217 37.134 1.00 0.00 O ATOM 508 OE2 GLU B 187 101.672 140.773 38.364 1.00 0.00 O ATOM 0 H GLU B 187 103.310 138.048 35.314 1.00 0.00 H new ATOM 0 HA GLU B 187 100.715 138.030 36.359 1.00 0.00 H new ATOM 0 HB2 GLU B 187 101.992 139.607 34.054 1.00 0.00 H new ATOM 0 HB3 GLU B 187 100.434 140.006 34.751 1.00 0.00 H new ATOM 0 HG2 GLU B 187 103.022 139.818 36.375 1.00 0.00 H new ATOM 0 HG3 GLU B 187 102.384 141.320 35.735 1.00 0.00 H new ATOM 515 N THR B 188 100.921 137.130 33.190 1.00 0.00 N ATOM 516 CA THR B 188 100.167 136.499 32.117 1.00 0.00 C ATOM 517 C THR B 188 99.689 135.113 32.518 1.00 0.00 C ATOM 518 O THR B 188 98.499 134.801 32.421 1.00 0.00 O ATOM 519 CB THR B 188 101.051 136.386 30.864 1.00 0.00 C ATOM 520 OG1 THR B 188 101.654 137.645 30.598 1.00 0.00 O ATOM 521 CG2 THR B 188 100.194 135.971 29.665 1.00 0.00 C ATOM 0 H THR B 188 101.890 137.353 32.961 1.00 0.00 H new ATOM 0 HA THR B 188 99.294 137.118 31.908 1.00 0.00 H new ATOM 0 HB THR B 188 101.824 135.637 31.033 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.333 137.541 29.899 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.823 135.892 28.778 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.728 135.006 29.867 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.420 136.719 29.495 1.00 0.00 H new ATOM 529 N LEU B 189 100.619 134.285 32.983 1.00 0.00 N ATOM 530 CA LEU B 189 100.287 132.917 33.372 1.00 0.00 C ATOM 531 C LEU B 189 99.468 132.906 34.654 1.00 0.00 C ATOM 532 O LEU B 189 98.607 132.047 34.847 1.00 0.00 O ATOM 533 CB LEU B 189 101.566 132.108 33.566 1.00 0.00 C ATOM 534 CG LEU B 189 102.394 132.139 32.274 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.682 131.335 32.482 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.586 131.519 31.133 1.00 0.00 C ATOM 0 H LEU B 189 101.601 134.534 33.099 1.00 0.00 H new ATOM 0 HA LEU B 189 99.692 132.466 32.578 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.147 132.519 34.392 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.321 131.079 33.829 1.00 0.00 H new ATOM 0 HG LEU B 189 102.641 133.171 32.023 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.274 131.354 31.567 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.258 131.775 33.296 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.431 130.304 32.731 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.175 131.542 30.216 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.340 130.487 31.381 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.667 132.086 30.988 1.00 0.00 H new ATOM 548 N LEU B 190 99.741 133.871 35.529 1.00 0.00 N ATOM 549 CA LEU B 190 99.012 133.970 36.791 1.00 0.00 C ATOM 550 C LEU B 190 97.513 134.084 36.523 1.00 0.00 C ATOM 551 O LEU B 190 96.708 133.397 37.156 1.00 0.00 O ATOM 552 CB LEU B 190 99.492 135.194 37.572 1.00 0.00 C ATOM 553 CG LEU B 190 98.598 135.398 38.797 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.637 134.147 39.675 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.105 136.600 39.598 1.00 0.00 C ATOM 0 H LEU B 190 100.453 134.588 35.390 1.00 0.00 H new ATOM 0 HA LEU B 190 99.200 133.072 37.379 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.528 135.058 37.883 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.464 136.079 36.936 1.00 0.00 H new ATOM 0 HG LEU B 190 97.573 135.579 38.474 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.000 134.294 40.547 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.279 133.290 39.104 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.661 133.963 40.001 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.471 136.749 40.472 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.130 136.416 39.921 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.076 137.492 38.973 1.00 0.00 H new ATOM 567 N VAL B 191 97.145 134.963 35.598 1.00 0.00 N ATOM 568 CA VAL B 191 95.742 135.145 35.248 1.00 0.00 C ATOM 569 C VAL B 191 95.193 133.885 34.575 1.00 0.00 C ATOM 570 O VAL B 191 94.082 133.445 34.873 1.00 0.00 O ATOM 571 CB VAL B 191 95.588 136.337 34.302 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.150 136.399 33.783 1.00 0.00 C ATOM 573 CG2 VAL B 191 95.912 137.627 35.058 1.00 0.00 C ATOM 0 H VAL B 191 97.793 135.557 35.080 1.00 0.00 H new ATOM 0 HA VAL B 191 95.180 135.334 36.162 1.00 0.00 H new ATOM 0 HB VAL B 191 96.271 136.223 33.460 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.043 137.249 33.109 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.917 135.479 33.247 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.465 136.513 34.623 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.803 138.479 34.387 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.227 137.738 35.899 1.00 0.00 H new ATOM 0 HG23 VAL B 191 96.937 137.585 35.428 1.00 0.00 H new ATOM 583 N GLN B 192 95.979 133.317 33.665 1.00 0.00 N ATOM 584 CA GLN B 192 95.558 132.117 32.951 1.00 0.00 C ATOM 585 C GLN B 192 95.322 130.971 33.924 1.00 0.00 C ATOM 586 O GLN B 192 94.354 130.217 33.792 1.00 0.00 O ATOM 587 CB GLN B 192 96.625 131.714 31.932 1.00 0.00 C ATOM 588 CG GLN B 192 96.124 130.526 31.109 1.00 0.00 C ATOM 589 CD GLN B 192 97.150 130.161 30.042 1.00 0.00 C ATOM 590 OE1 GLN B 192 97.870 131.029 29.548 1.00 0.00 O ATOM 591 NE2 GLN B 192 97.263 128.920 29.657 1.00 0.00 N ATOM 0 H GLN B 192 96.902 133.665 33.407 1.00 0.00 H new ATOM 0 HA GLN B 192 94.625 132.335 32.432 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.852 132.554 31.276 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.550 131.451 32.444 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.945 129.671 31.761 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.172 130.774 30.640 1.00 0.00 H new ATOM 0 HE21 GLN B 192 96.666 128.202 30.067 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.949 128.667 28.946 1.00 0.00 H new ATOM 600 N ASN B 193 96.210 130.840 34.907 1.00 0.00 N ATOM 601 CA ASN B 193 96.087 129.779 35.900 1.00 0.00 C ATOM 602 C ASN B 193 95.848 130.370 37.286 1.00 0.00 C ATOM 603 O ASN B 193 95.909 129.620 38.246 1.00 0.00 O ATOM 604 CB ASN B 193 97.358 128.929 35.917 1.00 0.00 C ATOM 605 CG ASN B 193 98.570 129.810 36.203 1.00 0.00 C ATOM 606 OD1 ASN B 193 98.459 130.810 36.910 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.729 129.497 35.688 1.00 0.00 N ATOM 0 H ASN B 193 97.016 131.451 35.036 1.00 0.00 H new ATOM 0 HA ASN B 193 95.236 129.152 35.632 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.276 128.152 36.677 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.482 128.426 34.958 1.00 0.00 H new ATOM 0 HD21 ASN B 193 100.544 130.082 35.872 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.819 128.667 35.102 1.00 0.00 H new