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+ -162:sc= -0.0456 (180deg=-0.404) USER MOD Single : A 183 ASN : amide:sc= -2.29! C(o=-2.3!,f=-6.5!) USER MOD Single : A 185 MET CE :methyl -165:sc= -1.19 (180deg=-1.81) USER MOD Single : A 186 THR OG1 : rot 180:sc= 0 USER MOD Single : A 188 THR OG1 : rot 156:sc= -0.0929! USER MOD Single : A 192 GLN : amide:sc= -2.87! C(o=-2.9!,f=-4.8!) USER MOD Single : B 182 LYS NZ :NH3+ -162:sc= -0.0526 (180deg=-0.437) USER MOD Single : B 183 ASN : amide:sc= -2.39! C(o=-2.4!,f=-6.7!) USER MOD Single : B 185 MET CE :methyl -166:sc= -2.68 (180deg=-3.3) USER MOD Single : B 186 THR OG1 : rot 180:sc= 0 USER MOD Single : B 188 THR OG1 : rot 149:sc= -0.277! USER MOD Single : B 192 GLN : amide:sc= -2.9! C(o=-2.9!,f=-5!) USER MOD Single : B 193 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.602 140.292 23.576 1.00 0.00 N ATOM 72 CA GLU A 180 114.033 139.241 24.494 1.00 0.00 C ATOM 73 C GLU A 180 112.873 138.304 24.815 1.00 0.00 C ATOM 74 O GLU A 180 113.040 137.082 24.839 1.00 0.00 O ATOM 75 CB GLU A 180 114.557 139.867 25.788 1.00 0.00 C ATOM 76 CG GLU A 180 115.897 140.553 25.518 1.00 0.00 C ATOM 77 CD GLU A 180 116.337 141.341 26.748 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.532 141.485 27.653 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.471 141.790 26.764 1.00 0.00 O ATOM 0 HA GLU A 180 114.828 138.667 24.017 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.837 140.590 26.172 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.677 139.100 26.553 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.651 139.808 25.264 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.807 141.221 24.661 1.00 0.00 H new ATOM 86 N VAL A 181 111.700 138.879 25.051 1.00 0.00 N ATOM 87 CA VAL A 181 110.514 138.083 25.352 1.00 0.00 C ATOM 88 C VAL A 181 110.151 137.202 24.156 1.00 0.00 C ATOM 89 O VAL A 181 109.845 136.020 24.314 1.00 0.00 O ATOM 90 CB VAL A 181 109.340 138.999 25.690 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.063 138.166 25.826 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.623 139.719 27.010 1.00 0.00 C ATOM 0 H VAL A 181 111.544 139.887 25.040 1.00 0.00 H new ATOM 0 HA VAL A 181 110.731 137.446 26.210 1.00 0.00 H new ATOM 0 HB VAL A 181 109.210 139.733 24.894 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.226 138.821 26.067 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.862 137.652 24.886 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.190 137.432 26.622 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.786 140.374 27.254 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.752 138.984 27.805 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.532 140.313 26.913 1.00 0.00 H new ATOM 102 N LYS A 182 110.185 137.789 22.964 1.00 0.00 N ATOM 103 CA LYS A 182 109.873 137.047 21.748 1.00 0.00 C ATOM 104 C LYS A 182 110.878 135.913 21.545 1.00 0.00 C ATOM 105 O LYS A 182 110.512 134.814 21.128 1.00 0.00 O ATOM 106 CB LYS A 182 109.904 137.981 20.541 1.00 0.00 C ATOM 107 CG LYS A 182 109.505 137.206 19.283 1.00 0.00 C ATOM 108 CD LYS A 182 109.452 138.162 18.089 1.00 0.00 C ATOM 109 CE LYS A 182 109.023 137.393 16.838 1.00 0.00 C ATOM 110 NZ LYS A 182 110.063 136.384 16.493 1.00 0.00 N ATOM 0 H LYS A 182 110.424 138.769 22.814 1.00 0.00 H new ATOM 0 HA LYS A 182 108.874 136.622 21.848 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.222 138.817 20.697 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.902 138.402 20.420 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.223 136.408 19.092 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.533 136.733 19.427 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.751 138.972 18.289 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.429 138.618 17.931 1.00 0.00 H new ATOM 0 HE2 LYS A 182 108.067 136.900 17.012 1.00 0.00 H new ATOM 0 HE3 LYS A 182 108.880 138.082 16.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 109.938 136.080 15.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 111.007 136.805 16.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 109.971 135.562 17.123 1.00 0.00 H new ATOM 124 N ASN A 183 112.146 136.194 21.842 1.00 0.00 N ATOM 125 CA ASN A 183 113.192 135.188 21.678 1.00 0.00 C ATOM 126 C ASN A 183 112.869 133.944 22.500 1.00 0.00 C ATOM 127 O ASN A 183 112.917 132.825 21.986 1.00 0.00 O ATOM 128 CB ASN A 183 114.535 135.764 22.139 1.00 0.00 C ATOM 129 CG ASN A 183 115.636 134.727 21.950 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.352 133.539 21.797 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.885 135.106 21.953 1.00 0.00 N ATOM 0 H ASN A 183 112.470 137.096 22.192 1.00 0.00 H new ATOM 0 HA ASN A 183 113.249 134.912 20.625 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.769 136.664 21.570 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.475 136.056 23.187 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.627 134.417 21.828 1.00 0.00 H new ATOM 0 HD22 ASN A 183 117.119 136.091 22.080 1.00 0.00 H new ATOM 138 N TRP A 184 112.534 134.143 23.768 1.00 0.00 N ATOM 139 CA TRP A 184 112.176 133.031 24.635 1.00 0.00 C ATOM 140 C TRP A 184 110.820 132.450 24.244 1.00 0.00 C ATOM 141 O TRP A 184 110.645 131.234 24.196 1.00 0.00 O ATOM 142 CB TRP A 184 112.126 133.499 26.093 1.00 0.00 C ATOM 143 CG TRP A 184 111.421 132.478 26.929 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.009 131.454 27.572 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.992 132.363 27.202 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.048 130.718 28.238 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.784 131.240 28.036 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.870 133.118 26.815 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.508 130.878 28.471 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.585 132.756 27.249 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.405 131.637 28.075 1.00 0.00 C ATOM 0 H TRP A 184 112.503 135.059 24.216 1.00 0.00 H new ATOM 0 HA TRP A 184 112.935 132.256 24.523 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.137 133.655 26.469 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.610 134.457 26.160 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.068 131.240 27.568 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.246 129.894 28.806 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.998 133.982 26.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.375 130.017 29.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.730 133.342 26.945 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.414 131.363 28.405 1.00 0.00 H new ATOM 162 N MET A 185 109.864 133.336 23.964 1.00 0.00 N ATOM 163 CA MET A 185 108.518 132.892 23.643 1.00 0.00 C ATOM 164 C MET A 185 108.528 131.912 22.479 1.00 0.00 C ATOM 165 O MET A 185 107.919 130.845 22.551 1.00 0.00 O ATOM 166 CB MET A 185 107.651 134.109 23.271 1.00 0.00 C ATOM 167 CG MET A 185 106.177 133.698 23.243 1.00 0.00 C ATOM 168 SD MET A 185 105.139 135.167 23.442 1.00 0.00 S ATOM 169 CE MET A 185 105.255 135.282 25.246 1.00 0.00 C ATOM 0 H MET A 185 109.998 134.347 23.954 1.00 0.00 H new ATOM 0 HA MET A 185 108.106 132.389 24.518 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.802 134.911 23.994 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.950 134.497 22.297 1.00 0.00 H new ATOM 0 HG2 MET A 185 105.945 133.200 22.302 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.972 132.984 24.040 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.482 135.954 25.618 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.117 134.293 25.683 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.236 135.668 25.524 1.00 0.00 H new ATOM 179 N THR A 186 109.234 132.271 21.412 1.00 0.00 N ATOM 180 CA THR A 186 109.281 131.427 20.230 1.00 0.00 C ATOM 181 C THR A 186 110.204 130.236 20.438 1.00 0.00 C ATOM 182 O THR A 186 109.834 129.098 20.169 1.00 0.00 O ATOM 183 CB THR A 186 109.771 132.249 19.025 1.00 0.00 C ATOM 184 OG1 THR A 186 109.559 131.511 17.830 1.00 0.00 O ATOM 185 CG2 THR A 186 111.263 132.546 19.185 1.00 0.00 C ATOM 0 H THR A 186 109.776 133.133 21.344 1.00 0.00 H new ATOM 0 HA THR A 186 108.275 131.053 20.042 1.00 0.00 H new ATOM 0 HB THR A 186 109.217 133.187 18.974 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.870 132.035 17.062 1.00 0.00 H new ATOM 0 HG21 THR A 186 111.612 133.128 18.332 1.00 0.00 H new ATOM 0 HG22 THR A 186 111.425 133.113 20.102 1.00 0.00 H new ATOM 0 HG23 THR A 186 111.817 131.609 19.235 1.00 0.00 H new ATOM 193 N GLU A 187 111.411 130.514 20.927 1.00 0.00 N ATOM 194 CA GLU A 187 112.390 129.458 21.115 1.00 0.00 C ATOM 195 C GLU A 187 111.900 128.415 22.105 1.00 0.00 C ATOM 196 O GLU A 187 111.921 127.216 21.820 1.00 0.00 O ATOM 197 CB GLU A 187 113.710 130.064 21.633 1.00 0.00 C ATOM 198 CG GLU A 187 114.378 130.869 20.516 1.00 0.00 C ATOM 199 CD GLU A 187 114.803 129.938 19.385 1.00 0.00 C ATOM 200 OE1 GLU A 187 115.915 129.443 19.436 1.00 0.00 O ATOM 201 OE2 GLU A 187 114.006 129.735 18.483 1.00 0.00 O ATOM 0 H GLU A 187 111.726 131.446 21.195 1.00 0.00 H new ATOM 0 HA GLU A 187 112.548 128.972 20.152 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.515 130.707 22.491 1.00 0.00 H new ATOM 0 HB3 GLU A 187 114.377 129.272 21.973 1.00 0.00 H new ATOM 0 HG2 GLU A 187 113.688 131.623 20.137 1.00 0.00 H new ATOM 0 HG3 GLU A 187 115.246 131.399 20.908 1.00 0.00 H new ATOM 208 N THR A 188 111.444 128.878 23.265 1.00 0.00 N ATOM 209 CA THR A 188 111.001 127.965 24.308 1.00 0.00 C ATOM 210 C THR A 188 109.760 127.202 23.885 1.00 0.00 C ATOM 211 O THR A 188 109.705 125.976 23.984 1.00 0.00 O ATOM 212 CB THR A 188 110.704 128.754 25.594 1.00 0.00 C ATOM 213 OG1 THR A 188 111.874 129.444 26.009 1.00 0.00 O ATOM 214 CG2 THR A 188 110.262 127.790 26.697 1.00 0.00 C ATOM 0 H THR A 188 111.373 129.867 23.503 1.00 0.00 H new ATOM 0 HA THR A 188 111.799 127.245 24.488 1.00 0.00 H new ATOM 0 HB THR A 188 109.908 129.473 25.401 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.621 130.214 26.560 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.052 128.351 27.608 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.362 127.262 26.380 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.056 127.069 26.890 1.00 0.00 H new ATOM 222 N LEU A 189 108.762 127.935 23.400 1.00 0.00 N ATOM 223 CA LEU A 189 107.500 127.320 22.996 1.00 0.00 C ATOM 224 C LEU A 189 107.694 126.451 21.762 1.00 0.00 C ATOM 225 O LEU A 189 107.099 125.381 21.642 1.00 0.00 O ATOM 226 CB LEU A 189 106.462 128.405 22.706 1.00 0.00 C ATOM 227 CG LEU A 189 106.239 129.248 23.967 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.231 130.361 23.657 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.684 128.360 25.083 1.00 0.00 C ATOM 0 H LEU A 189 108.801 128.947 23.278 1.00 0.00 H new ATOM 0 HA LEU A 189 107.148 126.689 23.812 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.802 129.039 21.887 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.524 127.950 22.389 1.00 0.00 H new ATOM 0 HG LEU A 189 107.185 129.685 24.287 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.068 130.964 24.550 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.621 130.993 22.859 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.286 129.919 23.341 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.525 128.959 25.980 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.737 127.925 24.765 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.394 127.562 25.301 1.00 0.00 H new ATOM 241 N LEU A 190 108.538 126.920 20.846 1.00 0.00 N ATOM 242 CA LEU A 190 108.810 126.171 19.622 1.00 0.00 C ATOM 243 C LEU A 190 109.340 124.780 19.961 1.00 0.00 C ATOM 244 O LEU A 190 108.887 123.781 19.398 1.00 0.00 O ATOM 245 CB LEU A 190 109.838 126.920 18.773 1.00 0.00 C ATOM 246 CG LEU A 190 110.226 126.061 17.568 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.978 125.740 16.745 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.226 126.830 16.699 1.00 0.00 C ATOM 0 H LEU A 190 109.040 127.804 20.926 1.00 0.00 H new ATOM 0 HA LEU A 190 107.882 126.069 19.060 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.425 127.871 18.437 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.721 127.149 19.370 1.00 0.00 H new ATOM 0 HG LEU A 190 110.680 125.132 17.914 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.256 125.128 15.887 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.264 125.195 17.363 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.523 126.667 16.397 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.505 126.221 15.839 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.770 127.758 16.354 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.116 127.059 17.285 1.00 0.00 H new ATOM 260 N VAL A 191 110.304 124.723 20.872 1.00 0.00 N ATOM 261 CA VAL A 191 110.882 123.447 21.280 1.00 0.00 C ATOM 262 C VAL A 191 109.821 122.575 21.951 1.00 0.00 C ATOM 263 O VAL A 191 109.716 121.381 21.667 1.00 0.00 O ATOM 264 CB VAL A 191 112.039 123.683 22.250 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.515 122.345 22.816 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.192 124.361 21.507 1.00 0.00 C ATOM 0 H VAL A 191 110.700 125.538 21.340 1.00 0.00 H new ATOM 0 HA VAL A 191 111.254 122.935 20.393 1.00 0.00 H new ATOM 0 HB VAL A 191 111.704 124.322 23.067 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.340 122.515 23.508 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.694 121.860 23.344 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.851 121.704 22.001 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.019 124.531 22.196 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.526 123.720 20.691 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.854 125.316 21.104 1.00 0.00 H new ATOM 276 N GLN A 192 109.045 123.179 22.846 1.00 0.00 N ATOM 277 CA GLN A 192 107.995 122.449 23.546 1.00 0.00 C ATOM 278 C GLN A 192 106.933 121.965 22.566 1.00 0.00 C ATOM 279 O GLN A 192 106.438 120.842 22.670 1.00 0.00 O ATOM 280 CB GLN A 192 107.348 123.347 24.602 1.00 0.00 C ATOM 281 CG GLN A 192 106.325 122.541 25.403 1.00 0.00 C ATOM 282 CD GLN A 192 105.018 122.434 24.621 1.00 0.00 C ATOM 283 OE1 GLN A 192 104.689 123.325 23.836 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.253 121.391 24.786 1.00 0.00 N ATOM 0 H GLN A 192 109.123 124.163 23.102 1.00 0.00 H new ATOM 0 HA GLN A 192 108.444 121.583 24.033 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.111 123.750 25.268 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.862 124.197 24.123 1.00 0.00 H new ATOM 0 HG2 GLN A 192 106.717 121.545 25.611 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.145 123.020 26.365 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.528 120.655 25.436 1.00 0.00 H new ATOM 0 HE22 GLN A 192 103.380 121.311 24.265 1.00 0.00 H new ATOM 378 N GLU B 180 111.410 141.865 32.671 1.00 0.00 N ATOM 379 CA GLU B 180 110.271 142.018 31.770 1.00 0.00 C ATOM 380 C GLU B 180 109.643 140.660 31.470 1.00 0.00 C ATOM 381 O GLU B 180 108.418 140.519 31.482 1.00 0.00 O ATOM 382 CB GLU B 180 110.730 142.667 30.462 1.00 0.00 C ATOM 383 CG GLU B 180 111.081 144.134 30.716 1.00 0.00 C ATOM 384 CD GLU B 180 111.715 144.743 29.471 1.00 0.00 C ATOM 385 OE1 GLU B 180 112.069 143.987 28.580 1.00 0.00 O ATOM 386 OE2 GLU B 180 111.839 145.956 29.425 1.00 0.00 O ATOM 0 HA GLU B 180 109.528 142.653 32.253 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.597 142.138 30.066 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.942 142.595 29.712 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.183 144.690 30.985 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.768 144.211 31.559 1.00 0.00 H new ATOM 393 N VAL B 181 110.484 139.665 31.213 1.00 0.00 N ATOM 394 CA VAL B 181 109.997 138.319 30.930 1.00 0.00 C ATOM 395 C VAL B 181 109.250 137.763 32.143 1.00 0.00 C ATOM 396 O VAL B 181 108.176 137.178 32.004 1.00 0.00 O ATOM 397 CB VAL B 181 111.170 137.401 30.586 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.672 135.960 30.465 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.785 137.843 29.257 1.00 0.00 C ATOM 0 H VAL B 181 111.499 139.763 31.195 1.00 0.00 H new ATOM 0 HA VAL B 181 109.315 138.365 30.081 1.00 0.00 H new ATOM 0 HB VAL B 181 111.922 137.458 31.373 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.508 135.305 30.220 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.231 135.647 31.411 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.921 135.900 29.677 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.622 137.190 29.009 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.033 137.784 28.470 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.139 138.870 29.344 1.00 0.00 H new ATOM 409 N LYS B 182 109.827 137.948 33.324 1.00 0.00 N ATOM 410 CA LYS B 182 109.202 137.473 34.554 1.00 0.00 C ATOM 411 C LYS B 182 107.861 138.173 34.772 1.00 0.00 C ATOM 412 O LYS B 182 106.895 137.558 35.222 1.00 0.00 O ATOM 413 CB LYS B 182 110.121 137.738 35.746 1.00 0.00 C ATOM 414 CG LYS B 182 109.482 137.175 37.017 1.00 0.00 C ATOM 415 CD LYS B 182 110.434 137.376 38.199 1.00 0.00 C ATOM 416 CE LYS B 182 109.807 136.790 39.465 1.00 0.00 C ATOM 417 NZ LYS B 182 108.568 137.547 39.800 1.00 0.00 N ATOM 0 H LYS B 182 110.721 138.420 33.457 1.00 0.00 H new ATOM 0 HA LYS B 182 109.031 136.400 34.465 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.094 137.275 35.579 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.292 138.809 35.856 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.533 137.674 37.212 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.264 136.115 36.888 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.390 136.892 37.996 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.638 138.438 38.339 1.00 0.00 H new ATOM 0 HE2 LYS B 182 109.573 135.736 39.314 1.00 0.00 H new ATOM 0 HE3 LYS B 182 110.514 136.844 40.293 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 108.310 137.369 40.792 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.735 138.564 39.663 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 107.793 137.237 39.180 1.00 0.00 H new ATOM 431 N ASN B 183 107.817 139.466 34.456 1.00 0.00 N ATOM 432 CA ASN B 183 106.590 140.239 34.633 1.00 0.00 C ATOM 433 C ASN B 183 105.450 139.622 33.828 1.00 0.00 C ATOM 434 O ASN B 183 104.359 139.404 34.355 1.00 0.00 O ATOM 435 CB ASN B 183 106.818 141.680 34.171 1.00 0.00 C ATOM 436 CG ASN B 183 105.545 142.496 34.370 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.467 141.931 34.551 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.606 143.799 34.346 1.00 0.00 N ATOM 0 H ASN B 183 108.605 139.994 34.081 1.00 0.00 H new ATOM 0 HA ASN B 183 106.321 140.230 35.689 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.638 142.126 34.734 1.00 0.00 H new ATOM 0 HB3 ASN B 183 107.108 141.693 33.120 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.759 144.352 34.477 1.00 0.00 H new ATOM 0 HD22 ASN B 183 106.501 144.265 34.196 1.00 0.00 H new ATOM 445 N TRP B 184 105.708 139.343 32.557 1.00 0.00 N ATOM 446 CA TRP B 184 104.709 138.718 31.706 1.00 0.00 C ATOM 447 C TRP B 184 104.486 137.262 32.101 1.00 0.00 C ATOM 448 O TRP B 184 103.352 136.793 32.173 1.00 0.00 O ATOM 449 CB TRP B 184 105.153 138.784 30.241 1.00 0.00 C ATOM 450 CG TRP B 184 104.333 137.839 29.420 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.182 138.143 28.797 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.584 136.428 29.145 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.705 137.026 28.138 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.538 135.939 28.329 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.609 135.539 29.516 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.508 134.612 27.896 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.581 134.203 29.084 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.532 133.741 28.275 1.00 0.00 C ATOM 0 H TRP B 184 106.597 139.539 32.096 1.00 0.00 H new ATOM 0 HA TRP B 184 103.772 139.261 31.832 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.041 139.800 29.863 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.209 138.528 30.160 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.703 139.111 28.809 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.850 137.006 27.583 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.422 135.886 30.137 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.699 134.262 27.272 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.371 133.527 29.376 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.516 132.713 27.946 1.00 0.00 H new ATOM 469 N MET B 185 105.585 136.554 32.362 1.00 0.00 N ATOM 470 CA MET B 185 105.494 135.140 32.685 1.00 0.00 C ATOM 471 C MET B 185 104.559 134.909 33.863 1.00 0.00 C ATOM 472 O MET B 185 103.681 134.047 33.810 1.00 0.00 O ATOM 473 CB MET B 185 106.893 134.601 33.036 1.00 0.00 C ATOM 474 CG MET B 185 106.853 133.073 33.090 1.00 0.00 C ATOM 475 SD MET B 185 108.529 132.420 32.880 1.00 0.00 S ATOM 476 CE MET B 185 108.599 132.561 31.078 1.00 0.00 C ATOM 0 H MET B 185 106.532 136.933 32.355 1.00 0.00 H new ATOM 0 HA MET B 185 105.097 134.615 31.816 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.618 134.930 32.292 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.218 135.001 33.997 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.439 132.742 34.042 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.200 132.687 32.307 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.446 131.988 30.701 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.677 132.172 30.647 1.00 0.00 H new ATOM 0 HE3 MET B 185 108.717 133.608 30.799 1.00 0.00 H new ATOM 486 N THR B 186 104.739 135.691 34.921 1.00 0.00 N ATOM 487 CA THR B 186 103.927 135.530 36.116 1.00 0.00 C ATOM 488 C THR B 186 102.544 136.134 35.926 1.00 0.00 C ATOM 489 O THR B 186 101.535 135.493 36.201 1.00 0.00 O ATOM 490 CB THR B 186 104.622 136.207 37.310 1.00 0.00 C ATOM 491 OG1 THR B 186 103.969 135.828 38.515 1.00 0.00 O ATOM 492 CG2 THR B 186 104.553 137.727 37.145 1.00 0.00 C ATOM 0 H THR B 186 105.434 136.436 34.974 1.00 0.00 H new ATOM 0 HA THR B 186 103.813 134.463 36.308 1.00 0.00 H new ATOM 0 HB THR B 186 105.665 135.894 37.350 1.00 0.00 H new ATOM 0 HG1 THR B 186 104.412 136.258 39.276 1.00 0.00 H new ATOM 0 HG21 THR B 186 105.045 138.207 37.991 1.00 0.00 H new ATOM 0 HG22 THR B 186 105.054 138.016 36.221 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.510 138.042 37.105 1.00 0.00 H new ATOM 500 N GLU B 187 102.511 137.377 35.448 1.00 0.00 N ATOM 501 CA GLU B 187 101.245 138.069 35.280 1.00 0.00 C ATOM 502 C GLU B 187 100.340 137.340 34.302 1.00 0.00 C ATOM 503 O GLU B 187 99.177 137.065 34.603 1.00 0.00 O ATOM 504 CB GLU B 187 101.503 139.496 34.762 1.00 0.00 C ATOM 505 CG GLU B 187 102.132 140.340 35.873 1.00 0.00 C ATOM 506 CD GLU B 187 101.141 140.521 37.018 1.00 0.00 C ATOM 507 OE1 GLU B 187 100.385 141.476 36.978 1.00 0.00 O ATOM 508 OE2 GLU B 187 101.153 139.696 37.919 1.00 0.00 O ATOM 0 H GLU B 187 103.334 137.914 35.176 1.00 0.00 H new ATOM 0 HA GLU B 187 100.748 138.102 36.250 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.164 139.465 33.896 1.00 0.00 H new ATOM 0 HB3 GLU B 187 100.568 139.949 34.433 1.00 0.00 H new ATOM 0 HG2 GLU B 187 103.038 139.857 36.239 1.00 0.00 H new ATOM 0 HG3 GLU B 187 102.426 141.313 35.479 1.00 0.00 H new ATOM 515 N THR B 188 100.885 137.011 33.133 1.00 0.00 N ATOM 516 CA THR B 188 100.096 136.351 32.107 1.00 0.00 C ATOM 517 C THR B 188 99.668 134.959 32.547 1.00 0.00 C ATOM 518 O THR B 188 98.489 134.611 32.481 1.00 0.00 O ATOM 519 CB THR B 188 100.921 136.241 30.811 1.00 0.00 C ATOM 520 OG1 THR B 188 101.306 137.539 30.386 1.00 0.00 O ATOM 521 CG2 THR B 188 100.080 135.574 29.721 1.00 0.00 C ATOM 0 H THR B 188 101.857 137.189 32.879 1.00 0.00 H new ATOM 0 HA THR B 188 99.201 136.948 31.934 1.00 0.00 H new ATOM 0 HB THR B 188 101.811 135.640 30.997 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.165 137.488 29.917 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.666 135.497 28.805 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.785 134.577 30.048 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.188 136.172 29.532 1.00 0.00 H new ATOM 529 N LEU B 189 100.632 134.172 33.013 1.00 0.00 N ATOM 530 CA LEU B 189 100.352 132.800 33.427 1.00 0.00 C ATOM 531 C LEU B 189 99.481 132.781 34.673 1.00 0.00 C ATOM 532 O LEU B 189 98.599 131.933 34.815 1.00 0.00 O ATOM 533 CB LEU B 189 101.662 132.061 33.697 1.00 0.00 C ATOM 534 CG LEU B 189 102.512 132.040 32.421 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.839 131.330 32.710 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.763 131.285 31.322 1.00 0.00 C ATOM 0 H LEU B 189 101.606 134.456 33.113 1.00 0.00 H new ATOM 0 HA LEU B 189 99.814 132.299 32.622 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.209 132.551 34.502 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.456 131.042 34.026 1.00 0.00 H new ATOM 0 HG LEU B 189 102.705 133.062 32.094 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.447 131.313 31.805 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.373 131.863 33.496 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.642 130.308 33.034 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.367 131.270 30.415 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.572 130.263 31.648 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.815 131.784 31.119 1.00 0.00 H new ATOM 548 N LEU B 190 99.734 133.724 35.577 1.00 0.00 N ATOM 549 CA LEU B 190 98.960 133.809 36.812 1.00 0.00 C ATOM 550 C LEU B 190 97.477 133.981 36.496 1.00 0.00 C ATOM 551 O LEU B 190 96.628 133.306 37.080 1.00 0.00 O ATOM 552 CB LEU B 190 99.449 134.991 37.650 1.00 0.00 C ATOM 553 CG LEU B 190 98.546 135.155 38.874 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.561 133.868 39.699 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.060 136.316 39.731 1.00 0.00 C ATOM 0 H LEU B 190 100.461 134.433 35.480 1.00 0.00 H new ATOM 0 HA LEU B 190 99.096 132.886 37.375 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.480 134.826 37.964 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.440 135.903 37.053 1.00 0.00 H new ATOM 0 HG LEU B 190 97.527 135.363 38.548 1.00 0.00 H new ATOM 0 HD11 LEU B 190 97.917 133.987 40.570 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.197 133.041 39.089 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.579 133.657 40.026 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.419 136.436 40.604 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.079 136.105 40.055 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.049 137.234 39.144 1.00 0.00 H new ATOM 567 N VAL B 191 97.173 134.893 35.579 1.00 0.00 N ATOM 568 CA VAL B 191 95.788 135.136 35.188 1.00 0.00 C ATOM 569 C VAL B 191 95.193 133.888 34.539 1.00 0.00 C ATOM 570 O VAL B 191 94.067 133.494 34.845 1.00 0.00 O ATOM 571 CB VAL B 191 95.720 136.306 34.208 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.296 136.438 33.665 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.111 137.597 34.931 1.00 0.00 C ATOM 0 H VAL B 191 97.860 135.472 35.096 1.00 0.00 H new ATOM 0 HA VAL B 191 95.212 135.380 36.081 1.00 0.00 H new ATOM 0 HB VAL B 191 96.407 136.127 33.381 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.249 137.273 32.966 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.016 135.518 33.151 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.607 136.617 34.490 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.063 138.433 34.234 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.423 137.774 35.757 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.126 137.504 35.318 1.00 0.00 H new ATOM 583 N GLN B 192 95.954 133.276 33.636 1.00 0.00 N ATOM 584 CA GLN B 192 95.495 132.070 32.955 1.00 0.00 C ATOM 585 C GLN B 192 95.307 130.931 33.950 1.00 0.00 C ATOM 586 O GLN B 192 94.347 130.165 33.861 1.00 0.00 O ATOM 587 CB GLN B 192 96.505 131.658 31.885 1.00 0.00 C ATOM 588 CG GLN B 192 95.958 130.463 31.099 1.00 0.00 C ATOM 589 CD GLN B 192 96.185 129.175 31.886 1.00 0.00 C ATOM 590 OE1 GLN B 192 97.145 129.074 32.650 1.00 0.00 O ATOM 591 NE2 GLN B 192 95.351 128.182 31.746 1.00 0.00 N ATOM 0 H GLN B 192 96.884 133.592 33.361 1.00 0.00 H new ATOM 0 HA GLN B 192 94.536 132.284 32.483 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.698 132.493 31.211 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.456 131.397 32.349 1.00 0.00 H new ATOM 0 HG2 GLN B 192 94.894 130.599 30.907 1.00 0.00 H new ATOM 0 HG3 GLN B 192 96.451 130.398 30.129 1.00 0.00 H new ATOM 0 HE21 GLN B 192 94.557 128.269 31.112 1.00 0.00 H new ATOM 0 HE22 GLN B 192 95.493 127.319 32.270 1.00 0.00 H new ATOM 600 N ASN B 193 96.234 130.821 34.898 1.00 0.00 N ATOM 601 CA ASN B 193 96.161 129.769 35.906 1.00 0.00 C ATOM 602 C ASN B 193 95.586 130.317 37.210 1.00 0.00 C ATOM 603 O ASN B 193 95.042 131.408 37.182 1.00 0.00 O ATOM 604 CB ASN B 193 97.555 129.195 36.163 1.00 0.00 C ATOM 605 CG ASN B 193 97.440 127.815 36.803 1.00 0.00 C ATOM 606 OD1 ASN B 193 96.508 127.067 36.505 1.00 0.00 O ATOM 607 ND2 ASN B 193 98.336 127.431 37.670 1.00 0.00 N ATOM 0 H ASN B 193 97.038 131.442 34.989 1.00 0.00 H new ATOM 0 HA ASN B 193 95.506 128.980 35.535 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.107 129.126 35.226 1.00 0.00 H new ATOM 0 HB3 ASN B 193 98.118 129.862 36.816 1.00 0.00 H new ATOM 0 HD21 ASN B 193 98.265 126.510 38.102 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.107 128.052 37.915 1.00 0.00 H new