USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=11 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+ 154:sc= -0.259 (180deg=-1.26!) USER MOD Single : A 183 ASN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 185 MET CE :methyl -152:sc= -0.332 (180deg=-2.52!) USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.242 USER MOD Single : A 188 THR OG1 : rot -167:sc= 0.397 USER MOD Single : A 192 GLN : amide:sc= -0.199 K(o=-0.2,f=-2.5!) USER MOD Single : B 182 LYS NZ :NH3+ 141:sc= -0.27 (180deg=-1.3!) USER MOD Single : B 183 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : B 185 MET CE :methyl -151:sc= -0.529 (180deg=-2.77!) USER MOD Single : B 186 THR OG1 : rot 86:sc= 0.294 USER MOD Single : B 188 THR OG1 : rot -167:sc= 0.464 USER MOD Single : B 192 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.7!) USER MOD Single : B 193 ASN :FLIP amide:sc= -0.904 F(o=-1.7!,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.520 140.279 23.488 1.00 0.00 N ATOM 72 CA GLU A 180 113.951 139.258 24.438 1.00 0.00 C ATOM 73 C GLU A 180 112.816 138.282 24.726 1.00 0.00 C ATOM 74 O GLU A 180 113.001 137.065 24.661 1.00 0.00 O ATOM 75 CB GLU A 180 114.398 139.920 25.744 1.00 0.00 C ATOM 76 CG GLU A 180 115.714 140.665 25.515 1.00 0.00 C ATOM 77 CD GLU A 180 116.114 141.418 26.780 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.298 141.494 27.683 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.231 141.906 26.827 1.00 0.00 O ATOM 0 HA GLU A 180 114.786 138.709 24.001 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.632 140.612 26.094 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.525 139.166 26.521 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.498 139.959 25.239 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.607 141.363 24.685 1.00 0.00 H new ATOM 86 N VAL A 181 111.641 138.819 25.034 1.00 0.00 N ATOM 87 CA VAL A 181 110.477 137.984 25.310 1.00 0.00 C ATOM 88 C VAL A 181 110.145 137.119 24.098 1.00 0.00 C ATOM 89 O VAL A 181 109.794 135.947 24.238 1.00 0.00 O ATOM 90 CB VAL A 181 109.275 138.862 25.660 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.031 137.985 25.817 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.548 139.599 26.971 1.00 0.00 C ATOM 0 H VAL A 181 111.469 139.822 25.099 1.00 0.00 H new ATOM 0 HA VAL A 181 110.707 137.335 26.155 1.00 0.00 H new ATOM 0 HB VAL A 181 109.110 139.587 24.863 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.174 138.611 26.067 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.836 137.459 24.882 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.195 137.260 26.614 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.692 140.225 27.221 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.713 138.874 27.768 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.434 140.224 26.859 1.00 0.00 H new ATOM 102 N LYS A 182 110.254 137.704 22.911 1.00 0.00 N ATOM 103 CA LYS A 182 109.973 136.973 21.680 1.00 0.00 C ATOM 104 C LYS A 182 110.946 135.810 21.513 1.00 0.00 C ATOM 105 O LYS A 182 110.562 134.722 21.084 1.00 0.00 O ATOM 106 CB LYS A 182 110.084 137.912 20.477 1.00 0.00 C ATOM 107 CG LYS A 182 109.718 137.153 19.200 1.00 0.00 C ATOM 108 CD LYS A 182 109.471 138.149 18.066 1.00 0.00 C ATOM 109 CE LYS A 182 110.805 138.735 17.600 1.00 0.00 C ATOM 110 NZ LYS A 182 111.705 137.630 17.161 1.00 0.00 N ATOM 0 H LYS A 182 110.533 138.676 22.774 1.00 0.00 H new ATOM 0 HA LYS A 182 108.959 136.577 21.738 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.420 138.767 20.607 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.098 138.304 20.401 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.522 136.469 18.928 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.827 136.548 19.367 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.970 137.653 17.235 1.00 0.00 H new ATOM 0 HD3 LYS A 182 108.811 138.947 18.406 1.00 0.00 H new ATOM 0 HE2 LYS A 182 110.641 139.433 16.779 1.00 0.00 H new ATOM 0 HE3 LYS A 182 111.270 139.298 18.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 112.388 137.994 16.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 112.217 137.252 17.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 111.139 136.873 16.727 1.00 0.00 H new ATOM 124 N ASN A 183 112.210 136.050 21.855 1.00 0.00 N ATOM 125 CA ASN A 183 113.231 135.019 21.720 1.00 0.00 C ATOM 126 C ASN A 183 112.875 133.795 22.556 1.00 0.00 C ATOM 127 O ASN A 183 112.909 132.666 22.066 1.00 0.00 O ATOM 128 CB ASN A 183 114.587 135.568 22.172 1.00 0.00 C ATOM 129 CG ASN A 183 115.126 136.548 21.136 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.095 137.829 21.384 1.00 0.00 O flip ATOM 131 ND2 ASN A 183 115.587 136.136 20.071 1.00 0.00 N flip ATOM 0 H ASN A 183 112.547 136.939 22.223 1.00 0.00 H new ATOM 0 HA ASN A 183 113.285 134.724 20.672 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.484 136.066 23.136 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.292 134.749 22.311 1.00 0.00 H new ATOM 0 HD21 ASN A 183 115.610 135.135 19.879 1.00 0.00 H new ATOM 0 HD22 ASN A 183 115.945 136.796 19.381 1.00 0.00 H new ATOM 138 N TRP A 184 112.528 134.026 23.818 1.00 0.00 N ATOM 139 CA TRP A 184 112.163 132.934 24.710 1.00 0.00 C ATOM 140 C TRP A 184 110.811 132.347 24.321 1.00 0.00 C ATOM 141 O TRP A 184 110.656 131.130 24.224 1.00 0.00 O ATOM 142 CB TRP A 184 112.105 133.437 26.154 1.00 0.00 C ATOM 143 CG TRP A 184 111.393 132.435 27.006 1.00 0.00 C ATOM 144 CD1 TRP A 184 111.986 131.432 27.688 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.964 132.321 27.271 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.017 130.710 28.360 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.754 131.219 28.133 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.842 133.059 26.854 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.476 130.861 28.565 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.555 132.703 27.286 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.372 131.606 28.140 1.00 0.00 C ATOM 0 H TRP A 184 112.492 134.953 24.243 1.00 0.00 H new ATOM 0 HA TRP A 184 112.921 132.155 24.625 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.114 133.601 26.533 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.589 134.396 26.195 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.046 131.227 27.706 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.211 129.901 28.950 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.972 133.906 26.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.341 130.015 29.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.701 133.277 26.959 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.379 131.337 28.469 1.00 0.00 H new ATOM 162 N MET A 185 109.835 133.223 24.095 1.00 0.00 N ATOM 163 CA MET A 185 108.491 132.777 23.753 1.00 0.00 C ATOM 164 C MET A 185 108.524 131.862 22.533 1.00 0.00 C ATOM 165 O MET A 185 107.925 130.787 22.538 1.00 0.00 O ATOM 166 CB MET A 185 107.600 133.989 23.459 1.00 0.00 C ATOM 167 CG MET A 185 106.162 133.522 23.233 1.00 0.00 C ATOM 168 SD MET A 185 105.059 134.956 23.210 1.00 0.00 S ATOM 169 CE MET A 185 105.201 135.376 24.965 1.00 0.00 C ATOM 0 H MET A 185 109.949 134.235 24.142 1.00 0.00 H new ATOM 0 HA MET A 185 108.086 132.222 24.599 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.639 134.692 24.291 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.965 134.517 22.578 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.089 132.978 22.291 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.864 132.833 24.023 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.288 135.872 25.295 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.350 134.466 25.546 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.050 136.044 25.112 1.00 0.00 H new ATOM 179 N THR A 186 109.228 132.295 21.493 1.00 0.00 N ATOM 180 CA THR A 186 109.313 131.513 20.268 1.00 0.00 C ATOM 181 C THR A 186 110.230 130.310 20.454 1.00 0.00 C ATOM 182 O THR A 186 109.834 129.171 20.205 1.00 0.00 O ATOM 183 CB THR A 186 109.847 132.388 19.127 1.00 0.00 C ATOM 184 OG1 THR A 186 108.966 133.483 18.920 1.00 0.00 O ATOM 185 CG2 THR A 186 109.944 131.559 17.845 1.00 0.00 C ATOM 0 H THR A 186 109.743 133.175 21.474 1.00 0.00 H new ATOM 0 HA THR A 186 108.313 131.156 20.022 1.00 0.00 H new ATOM 0 HB THR A 186 110.837 132.762 19.389 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.185 134.202 19.548 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.324 132.183 17.036 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.621 130.720 18.005 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.956 131.182 17.580 1.00 0.00 H new ATOM 193 N GLU A 187 111.454 130.570 20.903 1.00 0.00 N ATOM 194 CA GLU A 187 112.439 129.507 21.051 1.00 0.00 C ATOM 195 C GLU A 187 111.950 128.449 22.032 1.00 0.00 C ATOM 196 O GLU A 187 111.946 127.257 21.723 1.00 0.00 O ATOM 197 CB GLU A 187 113.766 130.092 21.551 1.00 0.00 C ATOM 198 CG GLU A 187 114.818 128.985 21.626 1.00 0.00 C ATOM 199 CD GLU A 187 116.161 129.570 22.047 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.230 130.774 22.230 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.102 128.805 22.182 1.00 0.00 O ATOM 0 H GLU A 187 111.784 131.498 21.168 1.00 0.00 H new ATOM 0 HA GLU A 187 112.587 129.040 20.077 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.102 130.883 20.880 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.629 130.544 22.533 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.505 128.222 22.339 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.913 128.496 20.657 1.00 0.00 H new ATOM 208 N THR A 188 111.534 128.893 23.213 1.00 0.00 N ATOM 209 CA THR A 188 111.106 127.968 24.255 1.00 0.00 C ATOM 210 C THR A 188 109.877 127.186 23.809 1.00 0.00 C ATOM 211 O THR A 188 109.835 125.959 23.918 1.00 0.00 O ATOM 212 CB THR A 188 110.782 128.741 25.537 1.00 0.00 C ATOM 213 OG1 THR A 188 111.919 129.497 25.933 1.00 0.00 O ATOM 214 CG2 THR A 188 110.412 127.758 26.649 1.00 0.00 C ATOM 0 H THR A 188 111.484 129.879 23.471 1.00 0.00 H new ATOM 0 HA THR A 188 111.918 127.266 24.446 1.00 0.00 H new ATOM 0 HB THR A 188 109.943 129.412 25.353 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.790 129.827 26.847 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.182 128.310 27.560 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.541 127.177 26.346 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.250 127.085 26.834 1.00 0.00 H new ATOM 222 N LEU A 189 108.878 127.902 23.303 1.00 0.00 N ATOM 223 CA LEU A 189 107.635 127.266 22.877 1.00 0.00 C ATOM 224 C LEU A 189 107.844 126.494 21.580 1.00 0.00 C ATOM 225 O LEU A 189 107.158 125.507 21.316 1.00 0.00 O ATOM 226 CB LEU A 189 106.551 128.326 22.676 1.00 0.00 C ATOM 227 CG LEU A 189 106.350 129.106 23.977 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.281 130.182 23.768 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.896 128.148 25.080 1.00 0.00 C ATOM 0 H LEU A 189 108.903 128.914 23.178 1.00 0.00 H new ATOM 0 HA LEU A 189 107.321 126.568 23.653 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.837 129.005 21.873 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.616 127.853 22.376 1.00 0.00 H new ATOM 0 HG LEU A 189 107.289 129.577 24.266 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.138 130.738 24.695 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.601 130.865 22.981 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.342 129.710 23.479 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.753 128.703 26.007 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.957 127.678 24.789 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.655 127.380 25.230 1.00 0.00 H new ATOM 241 N LEU A 190 108.796 126.953 20.772 1.00 0.00 N ATOM 242 CA LEU A 190 109.090 126.293 19.505 1.00 0.00 C ATOM 243 C LEU A 190 109.506 124.844 19.740 1.00 0.00 C ATOM 244 O LEU A 190 108.998 123.930 19.090 1.00 0.00 O ATOM 245 CB LEU A 190 110.211 127.038 18.778 1.00 0.00 C ATOM 246 CG LEU A 190 110.662 126.223 17.565 1.00 0.00 C ATOM 247 CD1 LEU A 190 109.462 125.952 16.656 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.722 127.010 16.789 1.00 0.00 C ATOM 0 H LEU A 190 109.372 127.771 20.970 1.00 0.00 H new ATOM 0 HA LEU A 190 108.189 126.304 18.891 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.862 128.021 18.460 1.00 0.00 H new ATOM 0 HB3 LEU A 190 111.051 127.201 19.453 1.00 0.00 H new ATOM 0 HG LEU A 190 111.084 125.276 17.900 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.784 125.371 15.792 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.706 125.393 17.208 1.00 0.00 H new ATOM 0 HD13 LEU A 190 109.039 126.899 16.320 1.00 0.00 H new ATOM 0 HD21 LEU A 190 112.045 126.431 15.924 1.00 0.00 H new ATOM 0 HD22 LEU A 190 111.299 127.957 16.454 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.578 127.203 17.436 1.00 0.00 H new ATOM 260 N VAL A 191 110.434 124.644 20.668 1.00 0.00 N ATOM 261 CA VAL A 191 110.910 123.300 20.981 1.00 0.00 C ATOM 262 C VAL A 191 109.850 122.523 21.755 1.00 0.00 C ATOM 263 O VAL A 191 109.754 121.302 21.637 1.00 0.00 O ATOM 264 CB VAL A 191 112.192 123.381 21.810 1.00 0.00 C ATOM 265 CG1 VAL A 191 113.300 124.026 20.976 1.00 0.00 C ATOM 266 CG2 VAL A 191 111.939 124.227 23.060 1.00 0.00 C ATOM 0 H VAL A 191 110.870 125.388 21.214 1.00 0.00 H new ATOM 0 HA VAL A 191 111.114 122.780 20.045 1.00 0.00 H new ATOM 0 HB VAL A 191 112.496 122.377 22.105 1.00 0.00 H new ATOM 0 HG11 VAL A 191 114.214 124.084 21.567 1.00 0.00 H new ATOM 0 HG12 VAL A 191 113.482 123.425 20.085 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.995 125.030 20.680 1.00 0.00 H new ATOM 0 HG21 VAL A 191 112.853 124.285 23.651 1.00 0.00 H new ATOM 0 HG22 VAL A 191 111.634 125.231 22.764 1.00 0.00 H new ATOM 0 HG23 VAL A 191 111.150 123.769 23.656 1.00 0.00 H new ATOM 276 N GLN A 192 109.056 123.240 22.544 1.00 0.00 N ATOM 277 CA GLN A 192 107.998 122.607 23.324 1.00 0.00 C ATOM 278 C GLN A 192 106.990 121.926 22.401 1.00 0.00 C ATOM 279 O GLN A 192 106.539 120.814 22.674 1.00 0.00 O ATOM 280 CB GLN A 192 107.282 123.655 24.178 1.00 0.00 C ATOM 281 CG GLN A 192 106.291 122.960 25.114 1.00 0.00 C ATOM 282 CD GLN A 192 105.608 123.990 26.008 1.00 0.00 C ATOM 283 OE1 GLN A 192 105.899 125.182 25.917 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.711 123.597 26.870 1.00 0.00 N ATOM 0 H GLN A 192 109.124 124.251 22.660 1.00 0.00 H new ATOM 0 HA GLN A 192 108.448 121.855 23.973 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.008 124.225 24.758 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.758 124.365 23.538 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.545 122.420 24.531 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.811 122.223 25.726 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.472 122.608 26.943 1.00 0.00 H new ATOM 0 HE22 GLN A 192 104.248 124.279 27.471 1.00 0.00 H new ATOM 378 N GLU B 180 111.440 141.851 32.809 1.00 0.00 N ATOM 379 CA GLU B 180 110.339 142.016 31.867 1.00 0.00 C ATOM 380 C GLU B 180 109.669 140.676 31.584 1.00 0.00 C ATOM 381 O GLU B 180 108.446 140.554 31.661 1.00 0.00 O ATOM 382 CB GLU B 180 110.860 142.613 30.557 1.00 0.00 C ATOM 383 CG GLU B 180 111.259 144.073 30.783 1.00 0.00 C ATOM 384 CD GLU B 180 111.890 144.643 29.518 1.00 0.00 C ATOM 385 OE1 GLU B 180 112.162 143.869 28.615 1.00 0.00 O ATOM 386 OE2 GLU B 180 112.091 145.845 29.470 1.00 0.00 O ATOM 0 HA GLU B 180 109.605 142.690 32.309 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.717 142.042 30.201 1.00 0.00 H new ATOM 0 HB3 GLU B 180 110.092 142.550 29.786 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.383 144.660 31.058 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.962 144.142 31.613 1.00 0.00 H new ATOM 393 N VAL B 181 110.477 139.671 31.265 1.00 0.00 N ATOM 394 CA VAL B 181 109.953 138.337 30.996 1.00 0.00 C ATOM 395 C VAL B 181 109.207 137.803 32.216 1.00 0.00 C ATOM 396 O VAL B 181 108.156 137.173 32.084 1.00 0.00 O ATOM 397 CB VAL B 181 111.098 137.388 30.640 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.556 135.965 30.491 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.734 137.831 29.321 1.00 0.00 C ATOM 0 H VAL B 181 111.491 139.753 31.187 1.00 0.00 H new ATOM 0 HA VAL B 181 109.261 138.399 30.157 1.00 0.00 H new ATOM 0 HB VAL B 181 111.847 137.410 31.432 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.373 135.289 30.237 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.102 135.649 31.430 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.807 135.942 29.700 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.550 137.155 29.066 1.00 0.00 H new ATOM 0 HG22 VAL B 181 110.984 137.809 28.530 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.121 138.845 29.426 1.00 0.00 H new ATOM 409 N LYS B 182 109.757 138.054 33.398 1.00 0.00 N ATOM 410 CA LYS B 182 109.127 137.604 34.633 1.00 0.00 C ATOM 411 C LYS B 182 107.758 138.255 34.806 1.00 0.00 C ATOM 412 O LYS B 182 106.804 137.610 35.241 1.00 0.00 O ATOM 413 CB LYS B 182 110.015 137.953 35.830 1.00 0.00 C ATOM 414 CG LYS B 182 109.385 137.403 37.111 1.00 0.00 C ATOM 415 CD LYS B 182 110.423 137.410 38.236 1.00 0.00 C ATOM 416 CE LYS B 182 110.670 138.849 38.694 1.00 0.00 C ATOM 417 NZ LYS B 182 109.381 139.460 39.123 1.00 0.00 N ATOM 0 H LYS B 182 110.631 138.563 33.527 1.00 0.00 H new ATOM 0 HA LYS B 182 108.998 136.523 34.579 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.011 137.532 35.692 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.133 139.034 35.905 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.523 138.008 37.393 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.022 136.389 36.944 1.00 0.00 H new ATOM 0 HD2 LYS B 182 110.072 136.806 39.073 1.00 0.00 H new ATOM 0 HD3 LYS B 182 111.354 136.963 37.889 1.00 0.00 H new ATOM 0 HE2 LYS B 182 111.384 138.863 39.518 1.00 0.00 H new ATOM 0 HE3 LYS B 182 111.108 139.430 37.883 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.540 140.052 39.963 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 109.002 140.047 38.353 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 108.700 138.708 39.353 1.00 0.00 H new ATOM 431 N ASN B 183 107.671 139.537 34.461 1.00 0.00 N ATOM 432 CA ASN B 183 106.418 140.268 34.603 1.00 0.00 C ATOM 433 C ASN B 183 105.317 139.616 33.773 1.00 0.00 C ATOM 434 O ASN B 183 104.218 139.370 34.269 1.00 0.00 O ATOM 435 CB ASN B 183 106.608 141.718 34.147 1.00 0.00 C ATOM 436 CG ASN B 183 107.432 142.485 35.177 1.00 0.00 C ATOM 437 OD1 ASN B 183 108.671 142.792 34.908 1.00 0.00 O flip ATOM 438 ND2 ASN B 183 106.933 142.812 36.254 1.00 0.00 N flip ATOM 0 H ASN B 183 108.445 140.085 34.085 1.00 0.00 H new ATOM 0 HA ASN B 183 106.125 140.248 35.653 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.108 141.741 33.179 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.638 142.197 34.016 1.00 0.00 H new ATOM 0 HD21 ASN B 183 105.964 142.570 36.461 1.00 0.00 H new ATOM 0 HD22 ASN B 183 107.489 143.324 36.939 1.00 0.00 H new ATOM 445 N TRP B 184 105.622 139.332 32.512 1.00 0.00 N ATOM 446 CA TRP B 184 104.652 138.700 31.626 1.00 0.00 C ATOM 447 C TRP B 184 104.423 137.246 32.030 1.00 0.00 C ATOM 448 O TRP B 184 103.284 136.794 32.134 1.00 0.00 O ATOM 449 CB TRP B 184 105.150 138.756 30.181 1.00 0.00 C ATOM 450 CG TRP B 184 104.352 137.813 29.339 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.231 138.138 28.656 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.590 136.398 29.085 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.768 137.015 27.994 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.571 135.917 28.229 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.581 135.494 29.509 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.536 134.586 27.809 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.548 134.155 29.088 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.528 133.702 28.240 1.00 0.00 C ATOM 0 H TRP B 184 106.526 139.528 32.083 1.00 0.00 H new ATOM 0 HA TRP B 184 103.709 139.241 31.707 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.060 139.771 29.794 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.207 138.492 30.139 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.772 139.115 28.631 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.936 137.000 27.405 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.372 135.832 30.162 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.748 134.242 27.156 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.314 133.469 29.420 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.509 132.671 27.920 1.00 0.00 H new ATOM 469 N MET B 185 105.515 136.522 32.259 1.00 0.00 N ATOM 470 CA MET B 185 105.420 135.110 32.607 1.00 0.00 C ATOM 471 C MET B 185 104.535 134.920 33.833 1.00 0.00 C ATOM 472 O MET B 185 103.641 134.072 33.839 1.00 0.00 O ATOM 473 CB MET B 185 106.817 134.551 32.893 1.00 0.00 C ATOM 474 CG MET B 185 106.721 133.045 33.148 1.00 0.00 C ATOM 475 SD MET B 185 108.385 132.332 33.178 1.00 0.00 S ATOM 476 CE MET B 185 108.761 132.565 31.422 1.00 0.00 C ATOM 0 H MET B 185 106.467 136.886 32.210 1.00 0.00 H new ATOM 0 HA MET B 185 104.977 134.575 31.767 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.478 134.746 32.049 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.250 135.051 33.760 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.216 132.857 34.095 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.124 132.571 32.369 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.455 131.792 31.093 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.841 132.499 30.841 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.214 133.545 31.274 1.00 0.00 H new ATOM 486 N THR B 186 104.786 135.713 34.869 1.00 0.00 N ATOM 487 CA THR B 186 104.015 135.606 36.099 1.00 0.00 C ATOM 488 C THR B 186 102.619 136.191 35.917 1.00 0.00 C ATOM 489 O THR B 186 101.618 135.524 36.170 1.00 0.00 O ATOM 490 CB THR B 186 104.733 136.351 37.232 1.00 0.00 C ATOM 491 OG1 THR B 186 106.025 135.788 37.420 1.00 0.00 O ATOM 492 CG2 THR B 186 103.926 136.224 38.525 1.00 0.00 C ATOM 0 H THR B 186 105.511 136.430 34.881 1.00 0.00 H new ATOM 0 HA THR B 186 103.923 134.550 36.352 1.00 0.00 H new ATOM 0 HB THR B 186 104.828 137.405 36.971 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.657 136.205 36.799 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.439 136.754 39.328 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.936 136.656 38.380 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.828 135.171 38.791 1.00 0.00 H new ATOM 500 N GLU B 187 102.562 137.441 35.466 1.00 0.00 N ATOM 501 CA GLU B 187 101.285 138.129 35.326 1.00 0.00 C ATOM 502 C GLU B 187 100.376 137.390 34.353 1.00 0.00 C ATOM 503 O GLU B 187 99.228 137.079 34.676 1.00 0.00 O ATOM 504 CB GLU B 187 101.518 139.559 34.821 1.00 0.00 C ATOM 505 CG GLU B 187 100.183 140.302 34.758 1.00 0.00 C ATOM 506 CD GLU B 187 100.412 141.752 34.344 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.557 142.112 34.132 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.438 142.480 34.246 1.00 0.00 O ATOM 0 H GLU B 187 103.376 137.992 35.194 1.00 0.00 H new ATOM 0 HA GLU B 187 100.802 138.157 36.303 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.207 140.082 35.484 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.981 139.537 33.834 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.518 139.813 34.046 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.691 140.266 35.730 1.00 0.00 H new ATOM 515 N THR B 188 100.896 137.104 33.165 1.00 0.00 N ATOM 516 CA THR B 188 100.102 136.446 32.135 1.00 0.00 C ATOM 517 C THR B 188 99.647 135.068 32.602 1.00 0.00 C ATOM 518 O THR B 188 98.467 134.730 32.515 1.00 0.00 O ATOM 519 CB THR B 188 100.927 136.305 30.851 1.00 0.00 C ATOM 520 OG1 THR B 188 101.370 137.587 30.431 1.00 0.00 O ATOM 521 CG2 THR B 188 100.066 135.675 29.756 1.00 0.00 C ATOM 0 H THR B 188 101.856 137.315 32.893 1.00 0.00 H new ATOM 0 HA THR B 188 99.221 137.057 31.938 1.00 0.00 H new ATOM 0 HB THR B 188 101.790 135.668 31.042 1.00 0.00 H new ATOM 0 HG1 THR B 188 101.721 137.529 29.518 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.654 135.575 28.843 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.729 134.690 30.080 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.201 136.310 29.563 1.00 0.00 H new ATOM 529 N LEU B 189 100.592 134.278 33.102 1.00 0.00 N ATOM 530 CA LEU B 189 100.286 132.919 33.536 1.00 0.00 C ATOM 531 C LEU B 189 99.502 132.938 34.843 1.00 0.00 C ATOM 532 O LEU B 189 98.723 132.028 35.124 1.00 0.00 O ATOM 533 CB LEU B 189 101.581 132.129 33.724 1.00 0.00 C ATOM 534 CG LEU B 189 102.376 132.131 32.416 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.690 131.372 32.618 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.557 131.445 31.321 1.00 0.00 C ATOM 0 H LEU B 189 101.568 134.552 33.216 1.00 0.00 H new ATOM 0 HA LEU B 189 99.677 132.440 32.769 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.176 132.570 34.524 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.355 131.105 34.023 1.00 0.00 H new ATOM 0 HG LEU B 189 102.589 133.159 32.122 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.257 131.373 31.687 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.274 131.858 33.399 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.475 130.344 32.911 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.122 131.446 30.389 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.345 130.417 31.615 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.620 131.982 31.177 1.00 0.00 H new ATOM 548 N LEU B 190 99.717 133.980 35.640 1.00 0.00 N ATOM 549 CA LEU B 190 99.019 134.110 36.915 1.00 0.00 C ATOM 550 C LEU B 190 97.510 134.154 36.698 1.00 0.00 C ATOM 551 O LEU B 190 96.757 133.440 37.359 1.00 0.00 O ATOM 552 CB LEU B 190 99.474 135.383 37.630 1.00 0.00 C ATOM 553 CG LEU B 190 98.583 135.629 38.850 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.627 134.408 39.770 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.088 136.858 39.609 1.00 0.00 C ATOM 0 H LEU B 190 100.363 134.741 35.429 1.00 0.00 H new ATOM 0 HA LEU B 190 99.259 133.243 37.531 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.515 135.287 37.940 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.421 136.233 36.950 1.00 0.00 H new ATOM 0 HG LEU B 190 97.557 135.799 38.522 1.00 0.00 H new ATOM 0 HD11 LEU B 190 97.992 134.584 40.639 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.268 133.532 39.230 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.652 134.237 40.098 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.454 137.035 40.478 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.114 136.688 39.936 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.056 137.729 38.954 1.00 0.00 H new ATOM 567 N VAL B 191 97.076 135.001 35.770 1.00 0.00 N ATOM 568 CA VAL B 191 95.654 135.125 35.469 1.00 0.00 C ATOM 569 C VAL B 191 95.159 133.899 34.707 1.00 0.00 C ATOM 570 O VAL B 191 94.005 133.494 34.846 1.00 0.00 O ATOM 571 CB VAL B 191 95.404 136.381 34.635 1.00 0.00 C ATOM 572 CG1 VAL B 191 95.775 137.620 35.453 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.265 136.332 33.370 1.00 0.00 C ATOM 0 H VAL B 191 97.683 135.607 35.218 1.00 0.00 H new ATOM 0 HA VAL B 191 95.108 135.200 36.409 1.00 0.00 H new ATOM 0 HB VAL B 191 94.351 136.429 34.359 1.00 0.00 H new ATOM 0 HG11 VAL B 191 95.597 138.516 34.858 1.00 0.00 H new ATOM 0 HG12 VAL B 191 95.165 137.656 36.355 1.00 0.00 H new ATOM 0 HG13 VAL B 191 96.828 137.572 35.729 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.088 137.227 32.774 1.00 0.00 H new ATOM 0 HG22 VAL B 191 97.318 136.284 33.648 1.00 0.00 H new ATOM 0 HG23 VAL B 191 96.003 135.450 32.786 1.00 0.00 H new ATOM 583 N GLN B 192 96.041 133.313 33.902 1.00 0.00 N ATOM 584 CA GLN B 192 95.683 132.131 33.126 1.00 0.00 C ATOM 585 C GLN B 192 95.279 130.987 34.052 1.00 0.00 C ATOM 586 O GLN B 192 94.322 130.263 33.777 1.00 0.00 O ATOM 587 CB GLN B 192 96.868 131.696 32.263 1.00 0.00 C ATOM 588 CG GLN B 192 96.429 130.569 31.325 1.00 0.00 C ATOM 589 CD GLN B 192 97.590 130.160 30.424 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.671 130.745 30.499 1.00 0.00 O ATOM 591 NE2 GLN B 192 97.431 129.184 29.573 1.00 0.00 N ATOM 0 H GLN B 192 97.000 133.634 33.771 1.00 0.00 H new ATOM 0 HA GLN B 192 94.838 132.381 32.484 1.00 0.00 H new ATOM 0 HB2 GLN B 192 97.240 132.541 31.684 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.688 131.358 32.896 1.00 0.00 H new ATOM 0 HG2 GLN B 192 96.089 129.712 31.907 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.585 130.897 30.718 1.00 0.00 H new ATOM 0 HE21 GLN B 192 96.535 128.701 29.513 1.00 0.00 H new ATOM 0 HE22 GLN B 192 98.203 128.904 28.968 1.00 0.00 H new ATOM 600 N ASN B 193 96.014 130.831 35.148 1.00 0.00 N ATOM 601 CA ASN B 193 95.723 129.770 36.105 1.00 0.00 C ATOM 602 C ASN B 193 94.564 130.172 37.014 1.00 0.00 C ATOM 603 O ASN B 193 94.830 130.651 38.103 1.00 0.00 O ATOM 604 CB ASN B 193 96.962 129.479 36.955 1.00 0.00 C ATOM 605 CG ASN B 193 98.168 129.239 36.053 1.00 0.00 C ATOM 606 OD1 ASN B 193 99.291 129.854 36.303 1.00 0.00 O flip ATOM 607 ND2 ASN B 193 98.083 128.472 35.093 1.00 0.00 N flip ATOM 0 H ASN B 193 96.809 131.420 35.394 1.00 0.00 H new ATOM 0 HA ASN B 193 95.443 128.874 35.552 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.159 130.316 37.624 1.00 0.00 H new ATOM 0 HB3 ASN B 193 96.786 128.605 37.582 1.00 0.00 H new ATOM 0 HD21 ASN B 193 97.204 127.992 34.900 1.00 0.00 H new ATOM 0 HD22 ASN B 193 98.892 128.316 34.491 1.00 0.00 H new