USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 ASN : amide:sc= -0.122 K(o=-0.12,f=-2!) USER MOD Single : A 185 MET CE :methyl -151:sc= -0.484 (180deg=-2.86!) USER MOD Single : A 186 THR OG1 : rot -100:sc= 0.986 USER MOD Single : A 188 THR OG1 : rot 175:sc= -1.58! USER MOD Single : A 192 GLN : amide:sc= -2.75! C(o=-2.7!,f=-4.7!) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc= -0.0695 K(o=-0.07,f=-2!) USER MOD Single : B 185 MET CE :methyl -148:sc= -0.955 (180deg=-3.18!) USER MOD Single : B 186 THR OG1 : rot -100:sc= 0.968 USER MOD Single : B 188 THR OG1 : rot -179:sc= -1.37! USER MOD Single : B 192 GLN : amide:sc= -2.72! C(o=-2.7!,f=-5!) USER MOD Single : B 193 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.671 140.181 23.645 1.00 0.00 N ATOM 72 CA GLU A 180 114.027 139.140 24.603 1.00 0.00 C ATOM 73 C GLU A 180 112.844 138.213 24.854 1.00 0.00 C ATOM 74 O GLU A 180 112.983 136.990 24.812 1.00 0.00 O ATOM 75 CB GLU A 180 114.463 139.778 25.926 1.00 0.00 C ATOM 76 CG GLU A 180 115.813 140.474 25.737 1.00 0.00 C ATOM 77 CD GLU A 180 116.182 141.246 26.999 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.326 141.382 27.858 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.314 141.691 27.088 1.00 0.00 O ATOM 0 HA GLU A 180 114.849 138.557 24.188 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.715 140.497 26.259 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.540 139.016 26.701 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.584 139.736 25.513 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.765 141.153 24.886 1.00 0.00 H new ATOM 86 N VAL A 181 111.678 138.800 25.102 1.00 0.00 N ATOM 87 CA VAL A 181 110.476 138.014 25.355 1.00 0.00 C ATOM 88 C VAL A 181 110.145 137.145 24.146 1.00 0.00 C ATOM 89 O VAL A 181 109.785 135.976 24.291 1.00 0.00 O ATOM 90 CB VAL A 181 109.299 138.943 25.657 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.013 138.121 25.765 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.551 139.671 26.978 1.00 0.00 C ATOM 0 H VAL A 181 111.540 139.810 25.133 1.00 0.00 H new ATOM 0 HA VAL A 181 110.657 137.369 26.215 1.00 0.00 H new ATOM 0 HB VAL A 181 109.197 139.672 24.853 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.175 138.784 25.980 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.833 137.602 24.824 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.114 137.391 26.568 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.713 140.333 27.194 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.654 138.942 27.782 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.466 140.258 26.901 1.00 0.00 H new ATOM 102 N LYS A 182 110.265 137.722 22.956 1.00 0.00 N ATOM 103 CA LYS A 182 109.977 136.989 21.729 1.00 0.00 C ATOM 104 C LYS A 182 110.953 135.830 21.555 1.00 0.00 C ATOM 105 O LYS A 182 110.570 134.741 21.126 1.00 0.00 O ATOM 106 CB LYS A 182 110.075 137.927 20.524 1.00 0.00 C ATOM 107 CG LYS A 182 109.647 137.180 19.259 1.00 0.00 C ATOM 108 CD LYS A 182 109.649 138.145 18.071 1.00 0.00 C ATOM 109 CE LYS A 182 109.218 137.400 16.807 1.00 0.00 C ATOM 110 NZ LYS A 182 109.193 138.346 15.657 1.00 0.00 N ATOM 0 H LYS A 182 110.558 138.689 22.815 1.00 0.00 H new ATOM 0 HA LYS A 182 108.965 136.590 21.796 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.440 138.799 20.676 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.096 138.292 20.416 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.326 136.349 19.067 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.653 136.755 19.394 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.972 138.977 18.264 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.644 138.569 17.935 1.00 0.00 H new ATOM 0 HE2 LYS A 182 109.907 136.580 16.602 1.00 0.00 H new ATOM 0 HE3 LYS A 182 108.232 136.959 16.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 108.900 137.840 14.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 108.519 139.114 15.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.142 138.746 15.516 1.00 0.00 H new ATOM 124 N ASN A 183 112.218 136.073 21.890 1.00 0.00 N ATOM 125 CA ASN A 183 113.243 135.047 21.743 1.00 0.00 C ATOM 126 C ASN A 183 112.888 133.811 22.561 1.00 0.00 C ATOM 127 O ASN A 183 112.928 132.689 22.055 1.00 0.00 O ATOM 128 CB ASN A 183 114.595 135.595 22.210 1.00 0.00 C ATOM 129 CG ASN A 183 115.065 136.698 21.266 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.375 137.804 21.708 1.00 0.00 O ATOM 131 ND2 ASN A 183 115.136 136.460 19.985 1.00 0.00 N ATOM 0 H ASN A 183 112.554 136.962 22.261 1.00 0.00 H new ATOM 0 HA ASN A 183 113.303 134.767 20.691 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.508 135.985 23.224 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.332 134.792 22.240 1.00 0.00 H new ATOM 0 HD21 ASN A 183 115.449 137.192 19.347 1.00 0.00 H new ATOM 0 HD22 ASN A 183 114.878 135.542 19.622 1.00 0.00 H new ATOM 138 N TRP A 184 112.536 134.022 23.825 1.00 0.00 N ATOM 139 CA TRP A 184 112.170 132.917 24.700 1.00 0.00 C ATOM 140 C TRP A 184 110.806 132.354 24.317 1.00 0.00 C ATOM 141 O TRP A 184 110.628 131.141 24.218 1.00 0.00 O ATOM 142 CB TRP A 184 112.138 133.391 26.154 1.00 0.00 C ATOM 143 CG TRP A 184 111.429 132.379 26.997 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.024 131.361 27.657 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.001 132.265 27.271 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.056 130.633 28.326 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.794 131.150 28.117 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.880 133.016 26.875 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.518 130.792 28.553 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.594 132.657 27.311 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.414 131.547 28.150 1.00 0.00 C ATOM 0 H TRP A 184 112.497 134.942 24.263 1.00 0.00 H new ATOM 0 HA TRP A 184 112.917 132.131 24.589 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.154 133.538 26.522 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.632 134.354 26.222 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.083 131.150 27.662 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.251 129.815 28.903 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.009 133.874 26.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.385 129.936 29.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.739 133.239 26.999 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.423 131.277 28.484 1.00 0.00 H new ATOM 162 N MET A 185 109.843 133.248 24.100 1.00 0.00 N ATOM 163 CA MET A 185 108.489 132.825 23.767 1.00 0.00 C ATOM 164 C MET A 185 108.496 131.922 22.538 1.00 0.00 C ATOM 165 O MET A 185 107.861 130.869 22.528 1.00 0.00 O ATOM 166 CB MET A 185 107.615 134.053 23.494 1.00 0.00 C ATOM 167 CG MET A 185 106.161 133.613 23.306 1.00 0.00 C ATOM 168 SD MET A 185 105.085 135.069 23.318 1.00 0.00 S ATOM 169 CE MET A 185 105.271 135.470 25.073 1.00 0.00 C ATOM 0 H MET A 185 109.975 134.258 24.149 1.00 0.00 H new ATOM 0 HA MET A 185 108.083 132.267 24.611 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.689 134.757 24.323 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.967 134.572 22.603 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.051 133.074 22.365 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.871 132.927 24.102 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.368 135.964 25.431 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.432 134.553 25.641 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.125 136.134 25.206 1.00 0.00 H new ATOM 179 N THR A 186 109.221 132.342 21.506 1.00 0.00 N ATOM 180 CA THR A 186 109.283 131.570 20.273 1.00 0.00 C ATOM 181 C THR A 186 110.157 130.335 20.446 1.00 0.00 C ATOM 182 O THR A 186 109.696 129.208 20.276 1.00 0.00 O ATOM 183 CB THR A 186 109.850 132.441 19.142 1.00 0.00 C ATOM 184 OG1 THR A 186 111.134 132.919 19.517 1.00 0.00 O ATOM 185 CG2 THR A 186 108.915 133.624 18.889 1.00 0.00 C ATOM 0 H THR A 186 109.768 133.203 21.499 1.00 0.00 H new ATOM 0 HA THR A 186 108.272 131.249 20.021 1.00 0.00 H new ATOM 0 HB THR A 186 109.934 131.848 18.231 1.00 0.00 H new ATOM 0 HG1 THR A 186 111.058 133.840 19.843 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.318 134.241 18.086 1.00 0.00 H new ATOM 0 HG22 THR A 186 107.930 133.255 18.603 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.829 134.221 19.797 1.00 0.00 H new ATOM 193 N GLU A 187 111.421 130.555 20.794 1.00 0.00 N ATOM 194 CA GLU A 187 112.366 129.455 20.919 1.00 0.00 C ATOM 195 C GLU A 187 111.884 128.437 21.942 1.00 0.00 C ATOM 196 O GLU A 187 111.848 127.236 21.671 1.00 0.00 O ATOM 197 CB GLU A 187 113.740 129.992 21.340 1.00 0.00 C ATOM 198 CG GLU A 187 114.735 128.835 21.440 1.00 0.00 C ATOM 199 CD GLU A 187 116.131 129.371 21.736 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.304 130.577 21.682 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.007 128.567 22.011 1.00 0.00 O ATOM 0 H GLU A 187 111.810 131.477 20.992 1.00 0.00 H new ATOM 0 HA GLU A 187 112.445 128.963 19.949 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.092 130.726 20.615 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.663 130.503 22.300 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.427 128.147 22.227 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.744 128.270 20.508 1.00 0.00 H new ATOM 208 N THR A 188 111.507 128.925 23.121 1.00 0.00 N ATOM 209 CA THR A 188 111.083 128.039 24.196 1.00 0.00 C ATOM 210 C THR A 188 109.843 127.252 23.793 1.00 0.00 C ATOM 211 O THR A 188 109.822 126.023 23.875 1.00 0.00 O ATOM 212 CB THR A 188 110.776 128.861 25.455 1.00 0.00 C ATOM 213 OG1 THR A 188 111.842 129.769 25.696 1.00 0.00 O ATOM 214 CG2 THR A 188 110.622 127.924 26.654 1.00 0.00 C ATOM 0 H THR A 188 111.487 129.918 23.353 1.00 0.00 H new ATOM 0 HA THR A 188 111.892 127.337 24.400 1.00 0.00 H new ATOM 0 HB THR A 188 109.849 129.416 25.310 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.613 130.349 26.452 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.404 128.509 27.547 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.805 127.227 26.468 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.547 127.367 26.802 1.00 0.00 H new ATOM 222 N LEU A 189 108.813 127.965 23.350 1.00 0.00 N ATOM 223 CA LEU A 189 107.552 127.327 22.989 1.00 0.00 C ATOM 224 C LEU A 189 107.723 126.460 21.749 1.00 0.00 C ATOM 225 O LEU A 189 107.133 125.384 21.644 1.00 0.00 O ATOM 226 CB LEU A 189 106.483 128.390 22.732 1.00 0.00 C ATOM 227 CG LEU A 189 106.278 129.227 23.997 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.224 130.304 23.728 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.802 128.322 25.135 1.00 0.00 C ATOM 0 H LEU A 189 108.826 128.978 23.233 1.00 0.00 H new ATOM 0 HA LEU A 189 107.239 126.692 23.818 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.785 129.031 21.904 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.546 127.915 22.442 1.00 0.00 H new ATOM 0 HG LEU A 189 107.219 129.700 24.278 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.076 130.901 24.628 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.561 130.948 22.916 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.283 129.830 23.449 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.656 128.917 26.036 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.860 127.850 24.855 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.551 127.553 25.326 1.00 0.00 H new ATOM 241 N LEU A 190 108.537 126.935 20.811 1.00 0.00 N ATOM 242 CA LEU A 190 108.783 126.190 19.580 1.00 0.00 C ATOM 243 C LEU A 190 109.305 124.793 19.898 1.00 0.00 C ATOM 244 O LEU A 190 108.875 123.809 19.294 1.00 0.00 O ATOM 245 CB LEU A 190 109.804 126.935 18.717 1.00 0.00 C ATOM 246 CG LEU A 190 109.098 128.038 17.928 1.00 0.00 C ATOM 247 CD1 LEU A 190 110.136 129.020 17.381 1.00 0.00 C ATOM 248 CD2 LEU A 190 108.324 127.414 16.764 1.00 0.00 C ATOM 0 H LEU A 190 109.033 127.824 20.878 1.00 0.00 H new ATOM 0 HA LEU A 190 107.843 126.100 19.035 1.00 0.00 H new ATOM 0 HB2 LEU A 190 110.583 127.365 19.347 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.294 126.241 18.034 1.00 0.00 H new ATOM 0 HG LEU A 190 108.407 128.568 18.583 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.632 129.806 16.819 1.00 0.00 H new ATOM 0 HD12 LEU A 190 110.689 129.464 18.209 1.00 0.00 H new ATOM 0 HD13 LEU A 190 110.827 128.491 16.725 1.00 0.00 H new ATOM 0 HD21 LEU A 190 107.820 128.199 16.200 1.00 0.00 H new ATOM 0 HD22 LEU A 190 109.016 126.884 16.109 1.00 0.00 H new ATOM 0 HD23 LEU A 190 107.584 126.714 17.153 1.00 0.00 H new ATOM 260 N VAL A 191 110.232 124.713 20.846 1.00 0.00 N ATOM 261 CA VAL A 191 110.789 123.426 21.250 1.00 0.00 C ATOM 262 C VAL A 191 109.714 122.560 21.902 1.00 0.00 C ATOM 263 O VAL A 191 109.585 121.376 21.590 1.00 0.00 O ATOM 264 CB VAL A 191 111.940 123.641 22.233 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.397 122.290 22.788 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.107 124.316 21.510 1.00 0.00 C ATOM 0 H VAL A 191 110.612 125.517 21.346 1.00 0.00 H new ATOM 0 HA VAL A 191 111.162 122.916 20.362 1.00 0.00 H new ATOM 0 HB VAL A 191 111.604 124.275 23.053 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.218 122.443 23.489 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.566 121.808 23.302 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.734 121.655 21.968 1.00 0.00 H new ATOM 0 HG21 VAL A 191 113.928 124.470 22.210 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.443 123.681 20.690 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.782 125.278 21.114 1.00 0.00 H new ATOM 276 N GLN A 192 108.947 123.159 22.808 1.00 0.00 N ATOM 277 CA GLN A 192 107.881 122.435 23.489 1.00 0.00 C ATOM 278 C GLN A 192 106.835 121.955 22.487 1.00 0.00 C ATOM 279 O GLN A 192 106.335 120.833 22.586 1.00 0.00 O ATOM 280 CB GLN A 192 107.216 123.340 24.528 1.00 0.00 C ATOM 281 CG GLN A 192 106.229 122.522 25.362 1.00 0.00 C ATOM 282 CD GLN A 192 104.929 122.324 24.588 1.00 0.00 C ATOM 283 OE1 GLN A 192 104.554 123.172 23.777 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.216 121.251 24.790 1.00 0.00 N ATOM 0 H GLN A 192 109.043 124.136 23.085 1.00 0.00 H new ATOM 0 HA GLN A 192 108.316 121.569 23.987 1.00 0.00 H new ATOM 0 HB2 GLN A 192 107.972 123.786 25.174 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.697 124.160 24.032 1.00 0.00 H new ATOM 0 HG2 GLN A 192 106.665 121.554 25.610 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.027 123.032 26.304 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.528 120.550 25.462 1.00 0.00 H new ATOM 0 HE22 GLN A 192 103.346 121.113 24.276 1.00 0.00 H new ATOM 378 N GLU B 180 111.302 141.988 32.661 1.00 0.00 N ATOM 379 CA GLU B 180 110.197 142.074 31.713 1.00 0.00 C ATOM 380 C GLU B 180 109.591 140.697 31.468 1.00 0.00 C ATOM 381 O GLU B 180 108.372 140.526 31.523 1.00 0.00 O ATOM 382 CB GLU B 180 110.694 142.655 30.387 1.00 0.00 C ATOM 383 CG GLU B 180 111.006 144.143 30.566 1.00 0.00 C ATOM 384 CD GLU B 180 111.680 144.688 29.311 1.00 0.00 C ATOM 385 OE1 GLU B 180 112.098 143.888 28.491 1.00 0.00 O ATOM 386 OE2 GLU B 180 111.769 145.899 29.190 1.00 0.00 O ATOM 0 HA GLU B 180 109.431 142.725 32.134 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.586 142.123 30.056 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.938 142.522 29.613 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.087 144.695 30.764 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.656 144.286 31.429 1.00 0.00 H new ATOM 393 N VAL B 181 110.448 139.716 31.209 1.00 0.00 N ATOM 394 CA VAL B 181 109.983 138.354 30.961 1.00 0.00 C ATOM 395 C VAL B 181 109.232 137.820 32.178 1.00 0.00 C ATOM 396 O VAL B 181 108.194 137.174 32.043 1.00 0.00 O ATOM 397 CB VAL B 181 111.174 137.446 30.654 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.697 135.996 30.546 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.811 137.872 29.330 1.00 0.00 C ATOM 0 H VAL B 181 111.460 139.835 31.165 1.00 0.00 H new ATOM 0 HA VAL B 181 109.307 138.366 30.106 1.00 0.00 H new ATOM 0 HB VAL B 181 111.909 137.528 31.455 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.546 135.349 30.327 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.242 135.691 31.489 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.962 135.913 29.745 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.660 137.225 29.110 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.076 137.790 28.530 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.151 138.905 29.406 1.00 0.00 H new ATOM 409 N LYS B 182 109.768 138.090 33.364 1.00 0.00 N ATOM 410 CA LYS B 182 109.140 137.629 34.596 1.00 0.00 C ATOM 411 C LYS B 182 107.771 138.276 34.777 1.00 0.00 C ATOM 412 O LYS B 182 106.817 137.626 35.204 1.00 0.00 O ATOM 413 CB LYS B 182 110.030 137.967 35.794 1.00 0.00 C ATOM 414 CG LYS B 182 109.420 137.378 37.067 1.00 0.00 C ATOM 415 CD LYS B 182 110.370 137.608 38.244 1.00 0.00 C ATOM 416 CE LYS B 182 109.771 136.999 39.512 1.00 0.00 C ATOM 417 NZ LYS B 182 110.704 137.212 40.655 1.00 0.00 N ATOM 0 H LYS B 182 110.629 138.621 33.497 1.00 0.00 H new ATOM 0 HA LYS B 182 109.011 136.549 34.533 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.032 137.567 35.640 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.130 139.048 35.893 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.455 137.843 37.269 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.239 136.311 36.936 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.340 137.157 38.035 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.538 138.676 38.385 1.00 0.00 H new ATOM 0 HE2 LYS B 182 108.805 137.457 39.727 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.593 135.933 39.367 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 110.297 136.798 41.518 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 111.615 136.756 40.449 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 110.852 138.232 40.797 1.00 0.00 H new ATOM 431 N ASN B 183 107.684 139.563 34.449 1.00 0.00 N ATOM 432 CA ASN B 183 106.429 140.291 34.601 1.00 0.00 C ATOM 433 C ASN B 183 105.323 139.633 33.785 1.00 0.00 C ATOM 434 O ASN B 183 104.232 139.375 34.297 1.00 0.00 O ATOM 435 CB ASN B 183 106.612 141.740 34.137 1.00 0.00 C ATOM 436 CG ASN B 183 107.581 142.467 35.063 1.00 0.00 C ATOM 437 OD1 ASN B 183 108.574 143.032 34.604 1.00 0.00 O ATOM 438 ND2 ASN B 183 107.350 142.487 36.347 1.00 0.00 N ATOM 0 H ASN B 183 108.458 140.117 34.081 1.00 0.00 H new ATOM 0 HA ASN B 183 106.145 140.275 35.653 1.00 0.00 H new ATOM 0 HB2 ASN B 183 106.990 141.758 33.115 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.650 142.252 34.130 1.00 0.00 H new ATOM 0 HD21 ASN B 183 107.993 142.972 36.973 1.00 0.00 H new ATOM 0 HD22 ASN B 183 106.527 142.018 36.724 1.00 0.00 H new ATOM 445 N TRP B 184 105.611 139.358 32.518 1.00 0.00 N ATOM 446 CA TRP B 184 104.634 138.720 31.645 1.00 0.00 C ATOM 447 C TRP B 184 104.431 137.260 32.038 1.00 0.00 C ATOM 448 O TRP B 184 103.302 136.788 32.151 1.00 0.00 O ATOM 449 CB TRP B 184 105.104 138.797 30.191 1.00 0.00 C ATOM 450 CG TRP B 184 104.303 137.851 29.353 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.170 138.164 28.692 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.556 136.440 29.087 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.709 137.041 28.030 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.530 135.952 28.243 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.566 135.547 29.487 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.506 134.624 27.814 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.544 134.210 29.058 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.517 133.750 28.222 1.00 0.00 C ATOM 0 H TRP B 184 106.506 139.565 32.075 1.00 0.00 H new ATOM 0 HA TRP B 184 103.685 139.247 31.750 1.00 0.00 H new ATOM 0 HB2 TRP B 184 104.993 139.814 29.816 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.163 138.548 30.127 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.699 139.136 28.681 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.867 137.020 27.455 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.364 135.892 30.128 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.712 134.274 27.171 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.323 133.532 29.374 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.507 132.721 27.894 1.00 0.00 H new ATOM 469 N MET B 185 105.538 136.551 32.248 1.00 0.00 N ATOM 470 CA MET B 185 105.469 135.136 32.588 1.00 0.00 C ATOM 471 C MET B 185 104.601 134.924 33.824 1.00 0.00 C ATOM 472 O MET B 185 103.735 134.049 33.841 1.00 0.00 O ATOM 473 CB MET B 185 106.879 134.598 32.856 1.00 0.00 C ATOM 474 CG MET B 185 106.817 133.081 33.047 1.00 0.00 C ATOM 475 SD MET B 185 108.494 132.401 33.014 1.00 0.00 S ATOM 476 CE MET B 185 108.819 132.689 31.257 1.00 0.00 C ATOM 0 H MET B 185 106.483 136.930 32.189 1.00 0.00 H new ATOM 0 HA MET B 185 105.025 134.599 31.750 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.538 134.844 32.024 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.298 135.071 33.745 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.335 132.842 33.995 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.214 132.629 32.260 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.477 131.908 30.876 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.879 132.673 30.706 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.298 133.660 31.130 1.00 0.00 H new ATOM 486 N THR B 186 104.834 135.732 34.852 1.00 0.00 N ATOM 487 CA THR B 186 104.083 135.602 36.091 1.00 0.00 C ATOM 488 C THR B 186 102.666 136.136 35.927 1.00 0.00 C ATOM 489 O THR B 186 101.692 135.403 36.103 1.00 0.00 O ATOM 490 CB THR B 186 104.791 136.375 37.213 1.00 0.00 C ATOM 491 OG1 THR B 186 104.922 137.738 36.834 1.00 0.00 O ATOM 492 CG2 THR B 186 106.176 135.774 37.456 1.00 0.00 C ATOM 0 H THR B 186 105.531 136.477 34.851 1.00 0.00 H new ATOM 0 HA THR B 186 104.030 134.544 36.348 1.00 0.00 H new ATOM 0 HB THR B 186 104.205 136.306 38.129 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.828 137.898 36.498 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.677 136.324 38.253 1.00 0.00 H new ATOM 0 HG22 THR B 186 106.073 134.728 37.746 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.767 135.840 36.542 1.00 0.00 H new ATOM 500 N GLU B 187 102.557 137.414 35.579 1.00 0.00 N ATOM 501 CA GLU B 187 101.252 138.049 35.461 1.00 0.00 C ATOM 502 C GLU B 187 100.384 137.324 34.443 1.00 0.00 C ATOM 503 O GLU B 187 99.234 136.981 34.723 1.00 0.00 O ATOM 504 CB GLU B 187 101.422 139.514 35.037 1.00 0.00 C ATOM 505 CG GLU B 187 100.050 140.188 34.959 1.00 0.00 C ATOM 506 CD GLU B 187 100.215 141.673 34.658 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.341 142.143 34.693 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.214 142.319 34.396 1.00 0.00 O ATOM 0 H GLU B 187 103.349 138.024 35.376 1.00 0.00 H new ATOM 0 HA GLU B 187 100.761 138.002 36.433 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.056 140.039 35.752 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.920 139.568 34.069 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.447 139.716 34.183 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.517 140.056 35.901 1.00 0.00 H new ATOM 515 N THR B 188 100.944 137.085 33.261 1.00 0.00 N ATOM 516 CA THR B 188 100.187 136.453 32.188 1.00 0.00 C ATOM 517 C THR B 188 99.735 135.057 32.593 1.00 0.00 C ATOM 518 O THR B 188 98.552 134.726 32.503 1.00 0.00 O ATOM 519 CB THR B 188 101.053 136.362 30.925 1.00 0.00 C ATOM 520 OG1 THR B 188 101.662 137.622 30.679 1.00 0.00 O ATOM 521 CG2 THR B 188 100.180 135.976 29.730 1.00 0.00 C ATOM 0 H THR B 188 101.909 137.317 33.024 1.00 0.00 H new ATOM 0 HA THR B 188 99.305 137.061 31.987 1.00 0.00 H new ATOM 0 HB THR B 188 101.824 135.605 31.068 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.207 137.569 29.866 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.797 135.912 28.834 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.712 135.010 29.918 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.407 136.731 29.585 1.00 0.00 H new ATOM 529 N LEU B 189 100.683 134.242 33.046 1.00 0.00 N ATOM 530 CA LEU B 189 100.379 132.863 33.416 1.00 0.00 C ATOM 531 C LEU B 189 99.510 132.819 34.665 1.00 0.00 C ATOM 532 O LEU B 189 98.613 131.984 34.782 1.00 0.00 O ATOM 533 CB LEU B 189 101.676 132.092 33.662 1.00 0.00 C ATOM 534 CG LEU B 189 102.522 132.091 32.385 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.832 131.342 32.644 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.749 131.391 31.264 1.00 0.00 C ATOM 0 H LEU B 189 101.660 134.509 33.165 1.00 0.00 H new ATOM 0 HA LEU B 189 99.831 132.399 32.595 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.233 132.549 34.479 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.451 131.069 33.963 1.00 0.00 H new ATOM 0 HG LEU B 189 102.741 133.118 32.091 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.436 131.340 31.736 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.382 131.837 33.444 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.612 130.315 32.936 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.349 131.389 30.354 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.532 130.364 31.558 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.814 131.921 31.081 1.00 0.00 H new ATOM 548 N LEU B 190 99.782 133.726 35.599 1.00 0.00 N ATOM 549 CA LEU B 190 99.012 133.788 36.836 1.00 0.00 C ATOM 550 C LEU B 190 97.525 133.944 36.531 1.00 0.00 C ATOM 551 O LEU B 190 96.684 133.281 37.142 1.00 0.00 O ATOM 552 CB LEU B 190 99.486 134.966 37.689 1.00 0.00 C ATOM 553 CG LEU B 190 100.740 134.562 38.465 1.00 0.00 C ATOM 554 CD1 LEU B 190 101.433 135.814 39.005 1.00 0.00 C ATOM 555 CD2 LEU B 190 100.341 133.657 39.636 1.00 0.00 C ATOM 0 H LEU B 190 100.523 134.422 35.524 1.00 0.00 H new ATOM 0 HA LEU B 190 99.165 132.859 37.385 1.00 0.00 H new ATOM 0 HB2 LEU B 190 99.700 135.826 37.054 1.00 0.00 H new ATOM 0 HB3 LEU B 190 98.699 135.268 38.380 1.00 0.00 H new ATOM 0 HG LEU B 190 101.421 134.027 37.803 1.00 0.00 H new ATOM 0 HD11 LEU B 190 102.327 135.525 39.558 1.00 0.00 H new ATOM 0 HD12 LEU B 190 101.714 136.461 38.174 1.00 0.00 H new ATOM 0 HD13 LEU B 190 100.753 136.349 39.668 1.00 0.00 H new ATOM 0 HD21 LEU B 190 101.233 133.367 40.192 1.00 0.00 H new ATOM 0 HD22 LEU B 190 99.661 134.195 40.296 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.845 132.765 39.254 1.00 0.00 H new ATOM 567 N VAL B 191 97.208 134.822 35.587 1.00 0.00 N ATOM 568 CA VAL B 191 95.819 135.042 35.195 1.00 0.00 C ATOM 569 C VAL B 191 95.241 133.785 34.550 1.00 0.00 C ATOM 570 O VAL B 191 94.130 133.364 34.874 1.00 0.00 O ATOM 571 CB VAL B 191 95.732 136.209 34.213 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.306 136.314 33.669 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.099 137.508 34.933 1.00 0.00 C ATOM 0 H VAL B 191 97.888 135.390 35.081 1.00 0.00 H new ATOM 0 HA VAL B 191 95.241 135.278 36.088 1.00 0.00 H new ATOM 0 HB VAL B 191 96.424 136.041 33.388 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.244 137.147 32.968 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.043 135.389 33.157 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.613 136.482 34.494 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.037 138.342 34.233 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.407 137.675 35.758 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.115 137.434 35.321 1.00 0.00 H new ATOM 583 N GLN B 192 96.001 133.193 33.634 1.00 0.00 N ATOM 584 CA GLN B 192 95.556 131.983 32.952 1.00 0.00 C ATOM 585 C GLN B 192 95.365 130.846 33.951 1.00 0.00 C ATOM 586 O GLN B 192 94.406 130.079 33.857 1.00 0.00 O ATOM 587 CB GLN B 192 96.583 131.570 31.896 1.00 0.00 C ATOM 588 CG GLN B 192 96.022 130.416 31.063 1.00 0.00 C ATOM 589 CD GLN B 192 96.186 129.100 31.818 1.00 0.00 C ATOM 590 OE1 GLN B 192 97.106 128.956 32.624 1.00 0.00 O ATOM 591 NE2 GLN B 192 95.342 128.129 31.606 1.00 0.00 N ATOM 0 H GLN B 192 96.921 133.528 33.348 1.00 0.00 H new ATOM 0 HA GLN B 192 94.602 132.191 32.468 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.818 132.417 31.252 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.513 131.267 32.377 1.00 0.00 H new ATOM 0 HG2 GLN B 192 94.968 130.592 30.846 1.00 0.00 H new ATOM 0 HG3 GLN B 192 96.540 130.362 30.105 1.00 0.00 H new ATOM 0 HE21 GLN B 192 94.581 128.251 30.938 1.00 0.00 H new ATOM 0 HE22 GLN B 192 95.443 127.247 32.108 1.00 0.00 H new ATOM 600 N ASN B 193 96.284 130.743 34.906 1.00 0.00 N ATOM 601 CA ASN B 193 96.204 129.697 35.920 1.00 0.00 C ATOM 602 C ASN B 193 95.238 130.101 37.029 1.00 0.00 C ATOM 603 O ASN B 193 95.600 130.954 37.822 1.00 0.00 O ATOM 604 CB ASN B 193 97.589 129.441 36.516 1.00 0.00 C ATOM 605 CG ASN B 193 97.520 128.298 37.523 1.00 0.00 C ATOM 606 OD1 ASN B 193 97.119 127.187 37.176 1.00 0.00 O ATOM 607 ND2 ASN B 193 97.888 128.505 38.758 1.00 0.00 N ATOM 0 H ASN B 193 97.087 131.365 34.999 1.00 0.00 H new ATOM 0 HA ASN B 193 95.838 128.785 35.448 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.296 129.196 35.723 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.957 130.344 37.003 1.00 0.00 H new ATOM 0 HD21 ASN B 193 97.844 127.746 39.437 1.00 0.00 H new ATOM 0 HD22 ASN B 193 98.220 129.426 39.044 1.00 0.00 H new