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+ 133:sc= -0.0477 (180deg=-0.509) USER MOD Single : A 183 ASN : amide:sc= -1.49! C(o=-1.5!,f=-4.2!) USER MOD Single : A 185 MET CE :methyl -148:sc= -1.63 (180deg=-4.11!) USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.234 USER MOD Single : A 188 THR OG1 : rot 153:sc= -0.081! USER MOD Single : A 192 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.23) USER MOD Single : B 182 LYS NZ :NH3+ 160:sc= -0.0835 (180deg=-0.463) USER MOD Single : B 183 ASN : amide:sc= -1.65! C(o=-1.6!,f=-4.4!) USER MOD Single : B 185 MET CE :methyl -151:sc= -0.449 (180deg=-3!) USER MOD Single : B 186 THR OG1 : rot 86:sc= 0.195 USER MOD Single : B 188 THR OG1 : rot 154:sc= -0.0983! USER MOD Single : B 192 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.23) USER MOD Single : B 193 ASN : amide:sc= -0.0762 K(o=-0.076,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.421 140.259 23.693 1.00 0.00 N ATOM 72 CA GLU A 180 113.887 139.157 24.528 1.00 0.00 C ATOM 73 C GLU A 180 112.744 138.190 24.824 1.00 0.00 C ATOM 74 O GLU A 180 112.924 136.972 24.788 1.00 0.00 O ATOM 75 CB GLU A 180 114.451 139.701 25.841 1.00 0.00 C ATOM 76 CG GLU A 180 115.775 140.418 25.570 1.00 0.00 C ATOM 77 CD GLU A 180 116.251 141.128 26.834 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.462 141.245 27.756 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.397 141.545 26.858 1.00 0.00 O ATOM 0 HA GLU A 180 114.670 138.622 23.990 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.739 140.389 26.297 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.605 138.886 26.548 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.526 139.700 25.241 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.649 141.140 24.763 1.00 0.00 H new ATOM 86 N VAL A 181 111.570 138.740 25.115 1.00 0.00 N ATOM 87 CA VAL A 181 110.400 137.916 25.397 1.00 0.00 C ATOM 88 C VAL A 181 110.057 137.048 24.190 1.00 0.00 C ATOM 89 O VAL A 181 109.750 135.864 24.332 1.00 0.00 O ATOM 90 CB VAL A 181 109.206 138.806 25.744 1.00 0.00 C ATOM 91 CG1 VAL A 181 107.940 137.952 25.830 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.454 139.485 27.093 1.00 0.00 C ATOM 0 H VAL A 181 111.404 139.745 25.162 1.00 0.00 H new ATOM 0 HA VAL A 181 110.628 137.269 26.244 1.00 0.00 H new ATOM 0 HB VAL A 181 109.081 139.564 24.971 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.089 138.587 26.077 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.763 137.466 24.871 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.064 137.194 26.603 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.604 140.120 27.342 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.579 138.726 27.865 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.356 140.093 27.034 1.00 0.00 H new ATOM 102 N LYS A 182 110.107 137.644 23.003 1.00 0.00 N ATOM 103 CA LYS A 182 109.806 136.913 21.778 1.00 0.00 C ATOM 104 C LYS A 182 110.800 135.772 21.580 1.00 0.00 C ATOM 105 O LYS A 182 110.426 134.677 21.158 1.00 0.00 O ATOM 106 CB LYS A 182 109.865 137.858 20.578 1.00 0.00 C ATOM 107 CG LYS A 182 109.449 137.105 19.312 1.00 0.00 C ATOM 108 CD LYS A 182 109.478 138.059 18.117 1.00 0.00 C ATOM 109 CE LYS A 182 109.103 137.295 16.845 1.00 0.00 C ATOM 110 NZ LYS A 182 107.708 136.784 16.966 1.00 0.00 N ATOM 0 H LYS A 182 110.351 138.624 22.864 1.00 0.00 H new ATOM 0 HA LYS A 182 108.802 136.496 21.861 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.205 138.710 20.740 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.874 138.254 20.463 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.123 136.266 19.137 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.449 136.690 19.435 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.782 138.882 18.278 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.471 138.497 18.012 1.00 0.00 H new ATOM 0 HE2 LYS A 182 109.188 137.949 15.977 1.00 0.00 H new ATOM 0 HE3 LYS A 182 109.793 136.466 16.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 107.183 136.999 16.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 107.727 135.755 17.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 107.239 137.242 17.774 1.00 0.00 H new ATOM 124 N ASN A 183 112.066 136.036 21.885 1.00 0.00 N ATOM 125 CA ASN A 183 113.104 135.023 21.731 1.00 0.00 C ATOM 126 C ASN A 183 112.775 133.788 22.563 1.00 0.00 C ATOM 127 O ASN A 183 112.810 132.664 22.060 1.00 0.00 O ATOM 128 CB ASN A 183 114.455 135.592 22.174 1.00 0.00 C ATOM 129 CG ASN A 183 115.560 134.575 21.909 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.301 133.372 21.868 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.784 134.988 21.726 1.00 0.00 N ATOM 0 H ASN A 183 112.396 136.934 22.237 1.00 0.00 H new ATOM 0 HA ASN A 183 113.155 134.737 20.680 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.664 136.517 21.636 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.424 135.840 23.235 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.529 134.314 21.549 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.996 135.985 21.760 1.00 0.00 H new ATOM 138 N TRP A 184 112.453 134.003 23.834 1.00 0.00 N ATOM 139 CA TRP A 184 112.111 132.899 24.721 1.00 0.00 C ATOM 140 C TRP A 184 110.760 132.301 24.341 1.00 0.00 C ATOM 141 O TRP A 184 110.615 131.085 24.240 1.00 0.00 O ATOM 142 CB TRP A 184 112.063 133.389 26.170 1.00 0.00 C ATOM 143 CG TRP A 184 111.372 132.371 27.021 1.00 0.00 C ATOM 144 CD1 TRP A 184 111.985 131.370 27.689 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.948 132.236 27.298 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.032 130.632 28.365 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.760 131.126 28.154 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.813 132.964 26.898 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.491 130.749 28.595 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.534 132.588 27.340 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.374 131.482 28.187 1.00 0.00 C ATOM 0 H TRP A 184 112.422 134.925 24.270 1.00 0.00 H new ATOM 0 HA TRP A 184 112.876 132.129 24.621 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.074 133.561 26.540 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.536 134.342 26.225 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.048 131.177 27.694 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.242 129.822 28.948 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.926 133.818 26.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.373 129.896 29.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.669 133.154 27.026 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.388 131.197 28.524 1.00 0.00 H new ATOM 162 N MET A 185 109.774 133.170 24.128 1.00 0.00 N ATOM 163 CA MET A 185 108.430 132.713 23.799 1.00 0.00 C ATOM 164 C MET A 185 108.458 131.807 22.572 1.00 0.00 C ATOM 165 O MET A 185 107.873 130.723 22.578 1.00 0.00 O ATOM 166 CB MET A 185 107.525 133.917 23.524 1.00 0.00 C ATOM 167 CG MET A 185 106.088 133.437 23.307 1.00 0.00 C ATOM 168 SD MET A 185 104.973 134.863 23.289 1.00 0.00 S ATOM 169 CE MET A 185 105.135 135.297 25.038 1.00 0.00 C ATOM 0 H MET A 185 109.880 134.183 24.177 1.00 0.00 H new ATOM 0 HA MET A 185 108.040 132.148 24.645 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.564 134.614 24.361 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.876 134.456 22.644 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.013 132.891 22.366 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.800 132.746 24.100 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.198 135.724 25.395 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.370 134.402 25.615 1.00 0.00 H new ATOM 0 HE3 MET A 185 105.935 136.027 25.159 1.00 0.00 H new ATOM 179 N THR A 186 109.141 132.256 21.525 1.00 0.00 N ATOM 180 CA THR A 186 109.210 131.488 20.290 1.00 0.00 C ATOM 181 C THR A 186 110.146 130.295 20.445 1.00 0.00 C ATOM 182 O THR A 186 109.777 129.161 20.144 1.00 0.00 O ATOM 183 CB THR A 186 109.707 132.383 19.148 1.00 0.00 C ATOM 184 OG1 THR A 186 108.813 133.474 18.980 1.00 0.00 O ATOM 185 CG2 THR A 186 109.775 131.571 17.853 1.00 0.00 C ATOM 0 H THR A 186 109.650 133.140 21.507 1.00 0.00 H new ATOM 0 HA THR A 186 108.210 131.119 20.060 1.00 0.00 H new ATOM 0 HB THR A 186 110.701 132.761 19.389 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.043 134.186 19.613 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.128 132.208 17.042 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.462 130.735 17.983 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.783 131.191 17.610 1.00 0.00 H new ATOM 193 N GLU A 187 111.360 130.562 20.920 1.00 0.00 N ATOM 194 CA GLU A 187 112.360 129.511 21.048 1.00 0.00 C ATOM 195 C GLU A 187 111.902 128.442 22.032 1.00 0.00 C ATOM 196 O GLU A 187 111.906 127.252 21.718 1.00 0.00 O ATOM 197 CB GLU A 187 113.687 130.111 21.529 1.00 0.00 C ATOM 198 CG GLU A 187 114.757 129.019 21.575 1.00 0.00 C ATOM 199 CD GLU A 187 116.107 129.627 21.941 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.156 130.827 22.153 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.072 128.883 22.002 1.00 0.00 O ATOM 0 H GLU A 187 111.671 131.486 21.219 1.00 0.00 H new ATOM 0 HA GLU A 187 112.497 129.050 20.070 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.999 130.912 20.859 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.561 130.553 22.518 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.481 128.259 22.306 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.823 128.522 20.607 1.00 0.00 H new ATOM 208 N THR A 188 111.499 128.876 23.223 1.00 0.00 N ATOM 209 CA THR A 188 111.105 127.940 24.268 1.00 0.00 C ATOM 210 C THR A 188 109.881 127.137 23.842 1.00 0.00 C ATOM 211 O THR A 188 109.875 125.909 23.919 1.00 0.00 O ATOM 212 CB THR A 188 110.790 128.705 25.559 1.00 0.00 C ATOM 213 OG1 THR A 188 111.907 129.508 25.916 1.00 0.00 O ATOM 214 CG2 THR A 188 110.497 127.710 26.685 1.00 0.00 C ATOM 0 H THR A 188 111.437 129.860 23.486 1.00 0.00 H new ATOM 0 HA THR A 188 111.932 127.251 24.441 1.00 0.00 H new ATOM 0 HB THR A 188 109.919 129.341 25.401 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.601 130.282 26.433 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.273 128.254 27.602 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.641 127.093 26.411 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.368 127.074 26.844 1.00 0.00 H new ATOM 222 N LEU A 189 108.849 127.841 23.389 1.00 0.00 N ATOM 223 CA LEU A 189 107.602 127.187 23.005 1.00 0.00 C ATOM 224 C LEU A 189 107.793 126.367 21.735 1.00 0.00 C ATOM 225 O LEU A 189 107.210 125.295 21.582 1.00 0.00 O ATOM 226 CB LEU A 189 106.511 128.235 22.782 1.00 0.00 C ATOM 227 CG LEU A 189 106.303 129.039 24.067 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.231 130.106 23.831 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.848 128.101 25.187 1.00 0.00 C ATOM 0 H LEU A 189 108.850 128.855 23.279 1.00 0.00 H new ATOM 0 HA LEU A 189 107.302 126.517 23.811 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.793 128.900 21.966 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.580 127.749 22.490 1.00 0.00 H new ATOM 0 HG LEU A 189 107.239 129.519 24.352 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.081 130.680 24.746 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.552 130.774 23.032 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.295 129.625 23.547 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.700 128.673 26.103 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.911 127.622 24.902 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.609 127.339 25.355 1.00 0.00 H new ATOM 241 N LEU A 190 108.618 126.879 20.826 1.00 0.00 N ATOM 242 CA LEU A 190 108.892 126.178 19.578 1.00 0.00 C ATOM 243 C LEU A 190 109.444 124.783 19.859 1.00 0.00 C ATOM 244 O LEU A 190 109.018 123.803 19.248 1.00 0.00 O ATOM 245 CB LEU A 190 109.903 126.971 18.745 1.00 0.00 C ATOM 246 CG LEU A 190 110.339 126.136 17.540 1.00 0.00 C ATOM 247 CD1 LEU A 190 110.419 127.028 16.301 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.714 125.523 17.816 1.00 0.00 C ATOM 0 H LEU A 190 109.104 127.770 20.930 1.00 0.00 H new ATOM 0 HA LEU A 190 107.959 126.083 19.023 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.458 127.908 18.410 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.769 127.229 19.354 1.00 0.00 H new ATOM 0 HG LEU A 190 109.613 125.341 17.368 1.00 0.00 H new ATOM 0 HD11 LEU A 190 110.730 126.432 15.443 1.00 0.00 H new ATOM 0 HD12 LEU A 190 109.440 127.465 16.104 1.00 0.00 H new ATOM 0 HD13 LEU A 190 111.144 127.824 16.472 1.00 0.00 H new ATOM 0 HD21 LEU A 190 112.026 124.928 16.958 1.00 0.00 H new ATOM 0 HD22 LEU A 190 112.439 126.318 17.988 1.00 0.00 H new ATOM 0 HD23 LEU A 190 111.658 124.886 18.699 1.00 0.00 H new ATOM 260 N VAL A 191 110.393 124.704 20.785 1.00 0.00 N ATOM 261 CA VAL A 191 110.983 123.420 21.152 1.00 0.00 C ATOM 262 C VAL A 191 109.923 122.496 21.747 1.00 0.00 C ATOM 263 O VAL A 191 109.834 121.324 21.382 1.00 0.00 O ATOM 264 CB VAL A 191 112.105 123.632 22.167 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.584 122.277 22.691 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.271 124.358 21.492 1.00 0.00 C ATOM 0 H VAL A 191 110.768 125.506 21.292 1.00 0.00 H new ATOM 0 HA VAL A 191 111.391 122.957 20.253 1.00 0.00 H new ATOM 0 HB VAL A 191 111.734 124.231 22.998 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.384 122.429 23.415 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.754 121.759 23.171 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.955 121.676 21.861 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.072 124.510 22.215 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.641 123.758 20.661 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.931 125.324 21.119 1.00 0.00 H new ATOM 276 N GLN A 192 109.124 123.033 22.663 1.00 0.00 N ATOM 277 CA GLN A 192 108.071 122.248 23.297 1.00 0.00 C ATOM 278 C GLN A 192 107.049 121.790 22.261 1.00 0.00 C ATOM 279 O GLN A 192 106.585 120.649 22.296 1.00 0.00 O ATOM 280 CB GLN A 192 107.372 123.084 24.371 1.00 0.00 C ATOM 281 CG GLN A 192 106.398 122.199 25.153 1.00 0.00 C ATOM 282 CD GLN A 192 107.170 121.156 25.954 1.00 0.00 C ATOM 283 OE1 GLN A 192 107.068 119.960 25.678 1.00 0.00 O ATOM 284 NE2 GLN A 192 107.940 121.539 26.936 1.00 0.00 N ATOM 0 H GLN A 192 109.184 124.000 22.981 1.00 0.00 H new ATOM 0 HA GLN A 192 108.524 121.370 23.758 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.109 123.517 25.047 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.836 123.914 23.910 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.795 122.812 25.823 1.00 0.00 H new ATOM 0 HG3 GLN A 192 105.710 121.706 24.466 1.00 0.00 H new ATOM 0 HE21 GLN A 192 108.023 122.530 27.163 1.00 0.00 H new ATOM 0 HE22 GLN A 192 108.459 120.847 27.477 1.00 0.00 H new ATOM 378 N GLU B 180 111.458 141.954 32.760 1.00 0.00 N ATOM 379 CA GLU B 180 110.282 142.114 31.914 1.00 0.00 C ATOM 380 C GLU B 180 109.653 140.758 31.610 1.00 0.00 C ATOM 381 O GLU B 180 108.431 140.610 31.639 1.00 0.00 O ATOM 382 CB GLU B 180 110.672 142.802 30.604 1.00 0.00 C ATOM 383 CG GLU B 180 111.008 144.269 30.878 1.00 0.00 C ATOM 384 CD GLU B 180 111.566 144.920 29.617 1.00 0.00 C ATOM 385 OE1 GLU B 180 111.905 144.192 28.699 1.00 0.00 O ATOM 386 OE2 GLU B 180 111.645 146.137 29.588 1.00 0.00 O ATOM 0 HA GLU B 180 109.555 142.728 32.445 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.530 142.299 30.158 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.854 142.733 29.887 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.115 144.800 31.207 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.736 144.339 31.686 1.00 0.00 H new ATOM 393 N VAL B 181 110.494 139.771 31.321 1.00 0.00 N ATOM 394 CA VAL B 181 110.009 138.426 31.029 1.00 0.00 C ATOM 395 C VAL B 181 109.250 137.862 32.228 1.00 0.00 C ATOM 396 O VAL B 181 108.192 137.253 32.073 1.00 0.00 O ATOM 397 CB VAL B 181 111.185 137.510 30.688 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.694 136.065 30.592 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.787 137.934 29.347 1.00 0.00 C ATOM 0 H VAL B 181 111.508 139.875 31.283 1.00 0.00 H new ATOM 0 HA VAL B 181 109.333 138.478 30.176 1.00 0.00 H new ATOM 0 HB VAL B 181 111.943 137.585 31.468 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.532 135.411 30.349 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.263 135.763 31.547 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.936 135.989 29.812 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.626 137.282 29.102 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.029 137.858 28.568 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.136 138.964 29.414 1.00 0.00 H new ATOM 409 N LYS B 182 109.800 138.067 33.420 1.00 0.00 N ATOM 410 CA LYS B 182 109.162 137.580 34.637 1.00 0.00 C ATOM 411 C LYS B 182 107.799 138.239 34.828 1.00 0.00 C ATOM 412 O LYS B 182 106.839 137.591 35.244 1.00 0.00 O ATOM 413 CB LYS B 182 110.049 137.880 35.848 1.00 0.00 C ATOM 414 CG LYS B 182 109.417 137.280 37.106 1.00 0.00 C ATOM 415 CD LYS B 182 110.333 137.529 38.306 1.00 0.00 C ATOM 416 CE LYS B 182 109.683 136.964 39.570 1.00 0.00 C ATOM 417 NZ LYS B 182 109.538 135.487 39.437 1.00 0.00 N ATOM 0 H LYS B 182 110.679 138.563 33.569 1.00 0.00 H new ATOM 0 HA LYS B 182 109.023 136.503 34.546 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.045 137.464 35.695 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.168 138.957 35.967 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.439 137.727 37.283 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.259 136.210 36.971 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.302 137.058 38.141 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.514 138.597 38.424 1.00 0.00 H new ATOM 0 HE2 LYS B 182 110.291 137.203 40.442 1.00 0.00 H new ATOM 0 HE3 LYS B 182 108.707 137.423 39.726 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.424 135.063 40.380 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.702 135.271 38.857 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 110.387 135.094 38.982 1.00 0.00 H new ATOM 431 N ASN B 183 107.724 139.530 34.520 1.00 0.00 N ATOM 432 CA ASN B 183 106.475 140.268 34.676 1.00 0.00 C ATOM 433 C ASN B 183 105.370 139.635 33.837 1.00 0.00 C ATOM 434 O ASN B 183 104.271 139.384 34.332 1.00 0.00 O ATOM 435 CB ASN B 183 106.675 141.724 34.242 1.00 0.00 C ATOM 436 CG ASN B 183 105.404 142.524 34.511 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.311 141.961 34.549 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.485 143.814 34.699 1.00 0.00 N ATOM 0 H ASN B 183 108.504 140.082 34.165 1.00 0.00 H new ATOM 0 HA ASN B 183 106.183 140.235 35.726 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.513 142.163 34.784 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.924 141.766 33.182 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.640 144.357 34.878 1.00 0.00 H new ATOM 0 HD22 ASN B 183 106.393 144.278 34.667 1.00 0.00 H new ATOM 445 N TRP B 184 105.670 139.377 32.569 1.00 0.00 N ATOM 446 CA TRP B 184 104.695 138.764 31.674 1.00 0.00 C ATOM 447 C TRP B 184 104.469 137.302 32.045 1.00 0.00 C ATOM 448 O TRP B 184 103.330 136.846 32.145 1.00 0.00 O ATOM 449 CB TRP B 184 105.185 138.854 30.228 1.00 0.00 C ATOM 450 CG TRP B 184 104.382 137.931 29.368 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.262 138.272 28.693 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.615 136.520 29.087 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.793 137.165 28.011 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.594 136.059 28.223 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.604 135.605 29.490 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.554 134.737 27.776 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.568 134.274 29.044 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.544 133.841 28.188 1.00 0.00 C ATOM 0 H TRP B 184 106.573 139.581 32.140 1.00 0.00 H new ATOM 0 HA TRP B 184 103.752 139.302 31.773 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.093 139.878 29.865 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.241 138.591 30.174 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.807 139.251 28.687 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.959 137.164 27.424 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.397 135.929 30.148 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.764 134.409 27.117 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.332 133.580 29.361 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.521 132.816 27.848 1.00 0.00 H new ATOM 469 N MET B 185 105.562 136.574 32.252 1.00 0.00 N ATOM 470 CA MET B 185 105.469 135.155 32.576 1.00 0.00 C ATOM 471 C MET B 185 104.576 134.943 33.794 1.00 0.00 C ATOM 472 O MET B 185 103.671 134.107 33.773 1.00 0.00 O ATOM 473 CB MET B 185 106.866 134.596 32.865 1.00 0.00 C ATOM 474 CG MET B 185 106.775 133.085 33.082 1.00 0.00 C ATOM 475 SD MET B 185 108.440 132.376 33.099 1.00 0.00 S ATOM 476 CE MET B 185 108.823 132.660 31.352 1.00 0.00 C ATOM 0 H MET B 185 106.513 136.939 32.202 1.00 0.00 H new ATOM 0 HA MET B 185 105.035 134.632 31.724 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.536 134.815 32.034 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.286 135.077 33.749 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.268 132.872 34.023 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.182 132.628 32.290 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.520 131.898 31.004 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.906 132.608 30.765 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.274 133.645 31.234 1.00 0.00 H new ATOM 486 N THR B 186 104.833 135.704 34.853 1.00 0.00 N ATOM 487 CA THR B 186 104.058 135.570 36.079 1.00 0.00 C ATOM 488 C THR B 186 102.666 136.167 35.908 1.00 0.00 C ATOM 489 O THR B 186 101.662 135.512 36.184 1.00 0.00 O ATOM 490 CB THR B 186 104.780 136.280 37.231 1.00 0.00 C ATOM 491 OG1 THR B 186 106.061 135.695 37.418 1.00 0.00 O ATOM 492 CG2 THR B 186 103.960 136.139 38.514 1.00 0.00 C ATOM 0 H THR B 186 105.565 136.413 34.887 1.00 0.00 H new ATOM 0 HA THR B 186 103.958 134.509 36.306 1.00 0.00 H new ATOM 0 HB THR B 186 104.895 137.337 36.991 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.704 136.114 36.809 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.474 136.644 39.332 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.978 136.590 38.370 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.842 135.083 38.756 1.00 0.00 H new ATOM 500 N GLU B 187 102.616 137.414 35.448 1.00 0.00 N ATOM 501 CA GLU B 187 101.345 138.111 35.313 1.00 0.00 C ATOM 502 C GLU B 187 100.435 137.396 34.321 1.00 0.00 C ATOM 503 O GLU B 187 99.282 137.093 34.628 1.00 0.00 O ATOM 504 CB GLU B 187 101.586 139.548 34.838 1.00 0.00 C ATOM 505 CG GLU B 187 100.257 140.303 34.790 1.00 0.00 C ATOM 506 CD GLU B 187 100.501 141.768 34.439 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.650 142.125 34.239 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.534 142.510 34.377 1.00 0.00 O ATOM 0 H GLU B 187 103.433 137.956 35.166 1.00 0.00 H new ATOM 0 HA GLU B 187 100.858 138.122 36.288 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.278 140.053 35.512 1.00 0.00 H new ATOM 0 HB3 GLU B 187 102.048 139.543 33.851 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.598 139.848 34.051 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.753 140.231 35.754 1.00 0.00 H new ATOM 515 N THR B 188 100.966 137.122 33.134 1.00 0.00 N ATOM 516 CA THR B 188 100.169 136.505 32.081 1.00 0.00 C ATOM 517 C THR B 188 99.708 135.114 32.497 1.00 0.00 C ATOM 518 O THR B 188 98.522 134.791 32.419 1.00 0.00 O ATOM 519 CB THR B 188 100.995 136.406 30.794 1.00 0.00 C ATOM 520 OG1 THR B 188 101.490 137.692 30.451 1.00 0.00 O ATOM 521 CG2 THR B 188 100.115 135.877 29.660 1.00 0.00 C ATOM 0 H THR B 188 101.935 137.315 32.879 1.00 0.00 H new ATOM 0 HA THR B 188 99.291 137.127 31.906 1.00 0.00 H new ATOM 0 HB THR B 188 101.831 135.724 30.950 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.307 137.597 29.918 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.703 135.807 28.745 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.736 134.890 29.924 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.278 136.557 29.502 1.00 0.00 H new ATOM 529 N LEU B 189 100.653 134.293 32.945 1.00 0.00 N ATOM 530 CA LEU B 189 100.341 132.919 33.327 1.00 0.00 C ATOM 531 C LEU B 189 99.487 132.896 34.589 1.00 0.00 C ATOM 532 O LEU B 189 98.596 132.058 34.733 1.00 0.00 O ATOM 533 CB LEU B 189 101.633 132.138 33.566 1.00 0.00 C ATOM 534 CG LEU B 189 102.484 132.158 32.295 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.785 131.389 32.541 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.711 131.496 31.153 1.00 0.00 C ATOM 0 H LEU B 189 101.634 134.552 33.052 1.00 0.00 H new ATOM 0 HA LEU B 189 99.781 132.453 32.516 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.188 132.577 34.395 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.403 131.110 33.846 1.00 0.00 H new ATOM 0 HG LEU B 189 102.715 133.189 32.028 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.392 131.403 31.636 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.337 131.859 33.355 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.553 130.358 32.807 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.317 131.510 30.247 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.481 130.464 31.419 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.784 132.041 30.977 1.00 0.00 H new ATOM 548 N LEU B 190 99.764 133.821 35.502 1.00 0.00 N ATOM 549 CA LEU B 190 99.006 133.904 36.746 1.00 0.00 C ATOM 550 C LEU B 190 97.518 134.075 36.454 1.00 0.00 C ATOM 551 O LEU B 190 96.677 133.410 37.060 1.00 0.00 O ATOM 552 CB LEU B 190 99.503 135.084 37.583 1.00 0.00 C ATOM 553 CG LEU B 190 98.577 135.287 38.783 1.00 0.00 C ATOM 554 CD1 LEU B 190 99.410 135.609 40.024 1.00 0.00 C ATOM 555 CD2 LEU B 190 97.620 136.447 38.497 1.00 0.00 C ATOM 0 H LEU B 190 100.502 134.519 35.406 1.00 0.00 H new ATOM 0 HA LEU B 190 99.152 132.978 37.302 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.521 134.898 37.924 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.531 135.988 36.975 1.00 0.00 H new ATOM 0 HG LEU B 190 98.004 134.376 38.957 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.749 135.753 40.879 1.00 0.00 H new ATOM 0 HD12 LEU B 190 100.092 134.784 40.228 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.984 136.520 39.851 1.00 0.00 H new ATOM 0 HD21 LEU B 190 96.959 136.593 39.352 1.00 0.00 H new ATOM 0 HD22 LEU B 190 98.194 137.357 38.322 1.00 0.00 H new ATOM 0 HD23 LEU B 190 97.025 136.218 37.613 1.00 0.00 H new ATOM 567 N VAL B 191 97.201 134.972 35.527 1.00 0.00 N ATOM 568 CA VAL B 191 95.812 135.211 35.151 1.00 0.00 C ATOM 569 C VAL B 191 95.199 133.951 34.545 1.00 0.00 C ATOM 570 O VAL B 191 94.083 133.564 34.892 1.00 0.00 O ATOM 571 CB VAL B 191 95.733 136.356 34.142 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.306 136.462 33.600 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.114 137.668 34.831 1.00 0.00 C ATOM 0 H VAL B 191 97.881 135.542 35.025 1.00 0.00 H new ATOM 0 HA VAL B 191 95.253 135.480 36.047 1.00 0.00 H new ATOM 0 HB VAL B 191 96.421 136.163 33.319 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.250 137.279 32.880 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.032 135.527 33.110 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.618 136.655 34.423 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.058 138.486 34.113 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.425 137.860 35.654 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.130 137.594 35.218 1.00 0.00 H new ATOM 583 N GLN B 192 95.936 133.319 33.637 1.00 0.00 N ATOM 584 CA GLN B 192 95.458 132.100 32.993 1.00 0.00 C ATOM 585 C GLN B 192 95.281 130.987 34.022 1.00 0.00 C ATOM 586 O GLN B 192 94.325 130.215 33.957 1.00 0.00 O ATOM 587 CB GLN B 192 96.451 131.653 31.919 1.00 0.00 C ATOM 588 CG GLN B 192 95.851 130.493 31.122 1.00 0.00 C ATOM 589 CD GLN B 192 94.648 130.977 30.321 1.00 0.00 C ATOM 590 OE1 GLN B 192 93.515 130.588 30.606 1.00 0.00 O ATOM 591 NE2 GLN B 192 94.826 131.807 29.330 1.00 0.00 N ATOM 0 H GLN B 192 96.859 133.627 33.332 1.00 0.00 H new ATOM 0 HA GLN B 192 94.494 132.309 32.530 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.682 132.485 31.253 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.389 131.344 32.381 1.00 0.00 H new ATOM 0 HG2 GLN B 192 96.601 130.076 30.450 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.550 129.694 31.799 1.00 0.00 H new ATOM 0 HE21 GLN B 192 95.766 132.128 29.096 1.00 0.00 H new ATOM 0 HE22 GLN B 192 94.026 132.135 28.789 1.00 0.00 H new ATOM 600 N ASN B 193 96.211 130.910 34.969 1.00 0.00 N ATOM 601 CA ASN B 193 96.148 129.884 36.004 1.00 0.00 C ATOM 602 C ASN B 193 95.327 130.374 37.193 1.00 0.00 C ATOM 603 O ASN B 193 95.764 131.305 37.848 1.00 0.00 O ATOM 604 CB ASN B 193 97.561 129.527 36.471 1.00 0.00 C ATOM 605 CG ASN B 193 97.550 128.176 37.178 1.00 0.00 C ATOM 606 OD1 ASN B 193 96.839 127.262 36.760 1.00 0.00 O ATOM 607 ND2 ASN B 193 98.299 127.995 38.231 1.00 0.00 N ATOM 0 H ASN B 193 97.010 131.540 35.041 1.00 0.00 H new ATOM 0 HA ASN B 193 95.669 128.999 35.585 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.238 129.495 35.617 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.935 130.297 37.146 1.00 0.00 H new ATOM 0 HD21 ASN B 193 98.296 127.094 38.710 1.00 0.00 H new ATOM 0 HD22 ASN B 193 98.887 128.754 38.575 1.00 0.00 H new