USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 248 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 132 SER OG : rot 180:sc= -0.601 USER MOD Single : A 143 ASN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -65:sc= 0.0859 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -3.72 K(o=-3.7,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -2.798 -5.209 1.933 1.00 0.00 N ATOM 89 CA LEU A 131 -2.293 -4.855 0.613 1.00 0.00 C ATOM 90 C LEU A 131 -2.263 -6.071 -0.303 1.00 0.00 C ATOM 91 O LEU A 131 -2.413 -7.208 0.145 1.00 0.00 O ATOM 92 CB LEU A 131 -0.883 -4.265 0.687 1.00 0.00 C ATOM 93 CG LEU A 131 -0.534 -3.504 1.964 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.560 -2.414 2.241 1.00 0.00 C ATOM 95 CD2 LEU A 131 -0.419 -4.459 3.146 1.00 0.00 C ATOM 0 HA LEU A 131 -2.973 -4.105 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.166 -5.077 0.566 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.749 -3.592 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 131 0.435 -3.025 1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.291 -1.885 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -1.579 -1.712 1.408 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.546 -2.864 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.170 -3.896 4.046 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -1.369 -4.974 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 131 0.364 -5.191 2.947 1.00 0.00 H new ATOM 107 N SER A 132 -2.045 -5.821 -1.588 1.00 0.00 N ATOM 108 CA SER A 132 -1.968 -6.888 -2.573 1.00 0.00 C ATOM 109 C SER A 132 -0.542 -7.434 -2.639 1.00 0.00 C ATOM 110 O SER A 132 0.351 -6.931 -1.958 1.00 0.00 O ATOM 111 CB SER A 132 -2.401 -6.379 -3.949 1.00 0.00 C ATOM 112 OG SER A 132 -3.295 -5.286 -3.829 1.00 0.00 O ATOM 0 H SER A 132 -1.918 -4.884 -1.972 1.00 0.00 H new ATOM 0 HA SER A 132 -2.643 -7.690 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.524 -6.075 -4.520 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.880 -7.185 -4.505 1.00 0.00 H new ATOM 0 HG SER A 132 -3.556 -4.977 -4.722 1.00 0.00 H new ATOM 118 N PRO A 133 -0.306 -8.472 -3.456 1.00 0.00 N ATOM 119 CA PRO A 133 1.025 -9.074 -3.591 1.00 0.00 C ATOM 120 C PRO A 133 2.088 -8.053 -3.979 1.00 0.00 C ATOM 121 O PRO A 133 3.159 -8.000 -3.375 1.00 0.00 O ATOM 122 CB PRO A 133 0.842 -10.108 -4.705 1.00 0.00 C ATOM 123 CG PRO A 133 -0.616 -10.415 -4.707 1.00 0.00 C ATOM 124 CD PRO A 133 -1.306 -9.142 -4.304 1.00 0.00 C ATOM 0 HA PRO A 133 1.373 -9.502 -2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.164 -9.712 -5.668 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.434 -11.003 -4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.945 -10.742 -5.693 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.846 -11.221 -4.011 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.571 -8.536 -5.170 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -2.229 -9.339 -3.759 1.00 0.00 H new ATOM 132 N ALA A 134 1.788 -7.243 -4.987 1.00 0.00 N ATOM 133 CA ALA A 134 2.723 -6.224 -5.448 1.00 0.00 C ATOM 134 C ALA A 134 3.077 -5.258 -4.324 1.00 0.00 C ATOM 135 O ALA A 134 4.252 -4.997 -4.066 1.00 0.00 O ATOM 136 CB ALA A 134 2.142 -5.470 -6.636 1.00 0.00 C ATOM 0 H ALA A 134 0.907 -7.272 -5.500 1.00 0.00 H new ATOM 0 HA ALA A 134 3.639 -6.722 -5.765 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.852 -4.713 -6.969 1.00 0.00 H new ATOM 0 HB2 ALA A 134 1.948 -6.168 -7.450 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.210 -4.989 -6.341 1.00 0.00 H new ATOM 142 N ILE A 135 2.057 -4.734 -3.655 1.00 0.00 N ATOM 143 CA ILE A 135 2.269 -3.803 -2.554 1.00 0.00 C ATOM 144 C ILE A 135 3.057 -4.460 -1.436 1.00 0.00 C ATOM 145 O ILE A 135 3.805 -3.796 -0.731 1.00 0.00 O ATOM 146 CB ILE A 135 0.943 -3.280 -1.975 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.094 -2.635 -3.072 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.218 -2.286 -0.853 1.00 0.00 C ATOM 149 CD1 ILE A 135 -0.895 -3.584 -3.715 1.00 0.00 C ATOM 0 H ILE A 135 1.078 -4.937 -3.855 1.00 0.00 H new ATOM 0 HA ILE A 135 2.829 -2.963 -2.965 1.00 0.00 H new ATOM 0 HB ILE A 135 0.384 -4.122 -1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.449 -1.790 -2.649 1.00 0.00 H new ATOM 0 HG13 ILE A 135 0.754 -2.236 -3.842 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.273 -1.922 -0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.784 -2.778 -0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.794 -1.447 -1.243 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -1.460 -3.055 -4.482 1.00 0.00 H new ATOM 0 HD12 ILE A 135 -0.358 -4.417 -4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 135 -1.580 -3.964 -2.957 1.00 0.00 H new ATOM 161 N ARG A 136 2.885 -5.766 -1.269 1.00 0.00 N ATOM 162 CA ARG A 136 3.603 -6.482 -0.224 1.00 0.00 C ATOM 163 C ARG A 136 5.102 -6.427 -0.497 1.00 0.00 C ATOM 164 O ARG A 136 5.907 -6.188 0.408 1.00 0.00 O ATOM 165 CB ARG A 136 3.133 -7.935 -0.146 1.00 0.00 C ATOM 166 CG ARG A 136 3.380 -8.583 1.207 1.00 0.00 C ATOM 167 CD ARG A 136 2.892 -10.024 1.237 1.00 0.00 C ATOM 168 NE ARG A 136 4.000 -10.978 1.243 1.00 0.00 N ATOM 169 CZ ARG A 136 4.569 -11.469 0.143 1.00 0.00 C ATOM 170 NH1 ARG A 136 4.143 -11.101 -1.059 1.00 0.00 N ATOM 171 NH2 ARG A 136 5.571 -12.333 0.247 1.00 0.00 N ATOM 0 H ARG A 136 2.263 -6.343 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 136 3.396 -6.004 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.067 -7.976 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 136 3.643 -8.515 -0.916 1.00 0.00 H new ATOM 0 HG2 ARG A 136 4.445 -8.555 1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 136 2.872 -8.010 1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 136 2.275 -10.179 2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.258 -10.210 0.370 1.00 0.00 H new ATOM 0 HE ARG A 136 4.360 -11.287 2.146 1.00 0.00 H new ATOM 0 HH11 ARG A 136 3.374 -10.437 -1.146 1.00 0.00 H new ATOM 0 HH12 ARG A 136 4.585 -11.482 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 136 5.904 -12.620 1.168 1.00 0.00 H new ATOM 0 HH22 ARG A 136 6.008 -12.710 -0.594 1.00 0.00 H new ATOM 185 N ARG A 137 5.469 -6.618 -1.762 1.00 0.00 N ATOM 186 CA ARG A 137 6.866 -6.561 -2.159 1.00 0.00 C ATOM 187 C ARG A 137 7.385 -5.143 -1.989 1.00 0.00 C ATOM 188 O ARG A 137 8.445 -4.919 -1.408 1.00 0.00 O ATOM 189 CB ARG A 137 7.031 -7.018 -3.612 1.00 0.00 C ATOM 190 CG ARG A 137 7.819 -8.310 -3.757 1.00 0.00 C ATOM 191 CD ARG A 137 7.503 -9.010 -5.069 1.00 0.00 C ATOM 192 NE ARG A 137 7.519 -10.464 -4.932 1.00 0.00 N ATOM 193 CZ ARG A 137 8.632 -11.188 -4.846 1.00 0.00 C ATOM 194 NH1 ARG A 137 9.820 -10.599 -4.881 1.00 0.00 N ATOM 195 NH2 ARG A 137 8.556 -12.506 -4.722 1.00 0.00 N ATOM 0 H ARG A 137 4.819 -6.812 -2.524 1.00 0.00 H new ATOM 0 HA ARG A 137 7.443 -7.233 -1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.045 -7.152 -4.056 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.531 -6.232 -4.177 1.00 0.00 H new ATOM 0 HG2 ARG A 137 8.886 -8.094 -3.706 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.588 -8.974 -2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 137 6.523 -8.690 -5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 137 8.229 -8.709 -5.824 1.00 0.00 H new ATOM 0 HE ARG A 137 6.624 -10.953 -4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 137 9.884 -9.585 -4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 137 10.669 -11.160 -4.815 1.00 0.00 H new ATOM 0 HH21 ARG A 137 7.645 -12.964 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 137 9.409 -13.062 -4.656 1.00 0.00 H new ATOM 209 N LEU A 138 6.607 -4.188 -2.482 1.00 0.00 N ATOM 210 CA LEU A 138 6.959 -2.780 -2.374 1.00 0.00 C ATOM 211 C LEU A 138 7.087 -2.384 -0.910 1.00 0.00 C ATOM 212 O LEU A 138 7.966 -1.617 -0.535 1.00 0.00 O ATOM 213 CB LEU A 138 5.894 -1.914 -3.054 1.00 0.00 C ATOM 214 CG LEU A 138 6.200 -1.523 -4.503 1.00 0.00 C ATOM 215 CD1 LEU A 138 5.076 -1.966 -5.429 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.426 -0.023 -4.618 1.00 0.00 C ATOM 0 H LEU A 138 5.725 -4.365 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 138 7.916 -2.621 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.945 -2.449 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.761 -1.004 -2.469 1.00 0.00 H new ATOM 0 HG LEU A 138 7.115 -2.032 -4.807 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.314 -1.678 -6.453 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.964 -3.049 -5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 138 4.145 -1.488 -5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.642 0.234 -5.655 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.530 0.506 -4.292 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.268 0.267 -3.989 1.00 0.00 H new ATOM 228 N LEU A 139 6.196 -2.923 -0.091 1.00 0.00 N ATOM 229 CA LEU A 139 6.187 -2.642 1.336 1.00 0.00 C ATOM 230 C LEU A 139 7.505 -3.057 1.972 1.00 0.00 C ATOM 231 O LEU A 139 8.078 -2.319 2.775 1.00 0.00 O ATOM 232 CB LEU A 139 5.022 -3.377 2.009 1.00 0.00 C ATOM 233 CG LEU A 139 3.711 -2.592 2.094 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.687 -3.351 2.924 1.00 0.00 C ATOM 235 CD2 LEU A 139 3.948 -1.205 2.674 1.00 0.00 C ATOM 0 H LEU A 139 5.463 -3.564 -0.395 1.00 0.00 H new ATOM 0 HA LEU A 139 6.059 -1.569 1.477 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.836 -4.303 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.325 -3.655 3.018 1.00 0.00 H new ATOM 0 HG LEU A 139 3.318 -2.475 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.761 -2.777 2.973 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.490 -4.319 2.463 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.075 -3.501 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.002 -0.665 2.725 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.368 -1.296 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.644 -0.658 2.037 1.00 0.00 H new ATOM 247 N ALA A 140 7.980 -4.245 1.609 1.00 0.00 N ATOM 248 CA ALA A 140 9.233 -4.761 2.147 1.00 0.00 C ATOM 249 C ALA A 140 10.441 -4.011 1.590 1.00 0.00 C ATOM 250 O ALA A 140 11.349 -3.642 2.334 1.00 0.00 O ATOM 251 CB ALA A 140 9.356 -6.250 1.861 1.00 0.00 C ATOM 0 H ALA A 140 7.517 -4.867 0.946 1.00 0.00 H new ATOM 0 HA ALA A 140 9.218 -4.604 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.296 -6.622 2.268 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.524 -6.780 2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.336 -6.417 0.784 1.00 0.00 H new ATOM 257 N GLU A 141 10.449 -3.793 0.280 1.00 0.00 N ATOM 258 CA GLU A 141 11.553 -3.092 -0.369 1.00 0.00 C ATOM 259 C GLU A 141 11.533 -1.609 -0.024 1.00 0.00 C ATOM 260 O GLU A 141 12.568 -1.013 0.276 1.00 0.00 O ATOM 261 CB GLU A 141 11.488 -3.262 -1.890 1.00 0.00 C ATOM 262 CG GLU A 141 10.979 -4.622 -2.340 1.00 0.00 C ATOM 263 CD GLU A 141 11.952 -5.337 -3.259 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.173 -6.550 -3.061 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.491 -4.683 -4.177 1.00 0.00 O ATOM 0 H GLU A 141 9.706 -4.090 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 141 12.481 -3.530 -0.001 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.841 -2.488 -2.304 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.483 -3.102 -2.306 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.790 -5.243 -1.464 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.026 -4.497 -2.854 1.00 0.00 H new ATOM 272 N TRP A 142 10.346 -1.024 -0.070 1.00 0.00 N ATOM 273 CA TRP A 142 10.172 0.391 0.235 1.00 0.00 C ATOM 274 C TRP A 142 10.044 0.616 1.741 1.00 0.00 C ATOM 275 O TRP A 142 10.130 1.749 2.215 1.00 0.00 O ATOM 276 CB TRP A 142 8.939 0.942 -0.488 1.00 0.00 C ATOM 277 CG TRP A 142 9.049 0.869 -1.981 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.183 -0.257 -2.741 1.00 0.00 C ATOM 279 CD2 TRP A 142 9.037 1.971 -2.895 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.254 0.078 -4.071 1.00 0.00 N ATOM 281 CE2 TRP A 142 9.166 1.441 -4.192 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.927 3.357 -2.742 1.00 0.00 C ATOM 283 CZ2 TRP A 142 9.189 2.246 -5.328 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.951 4.155 -3.870 1.00 0.00 C ATOM 285 CH2 TRP A 142 9.080 3.598 -5.148 1.00 0.00 C ATOM 0 H TRP A 142 9.483 -1.509 -0.317 1.00 0.00 H new ATOM 0 HA TRP A 142 11.056 0.924 -0.115 1.00 0.00 H new ATOM 0 HB2 TRP A 142 8.059 0.385 -0.167 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.785 1.980 -0.192 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.227 -1.264 -2.353 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.356 -0.580 -4.843 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.825 3.795 -1.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 9.289 1.819 -6.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.869 5.227 -3.764 1.00 0.00 H new ATOM 0 HH2 TRP A 142 9.094 4.249 -6.010 1.00 0.00 H new ATOM 296 N ASN A 143 9.844 -0.467 2.492 1.00 0.00 N ATOM 297 CA ASN A 143 9.713 -0.382 3.942 1.00 0.00 C ATOM 298 C ASN A 143 8.629 0.615 4.342 1.00 0.00 C ATOM 299 O ASN A 143 8.904 1.615 5.006 1.00 0.00 O ATOM 300 CB ASN A 143 11.049 0.017 4.570 1.00 0.00 C ATOM 301 CG ASN A 143 12.076 -1.097 4.500 1.00 0.00 C ATOM 302 OD1 ASN A 143 13.169 -0.916 3.963 1.00 0.00 O ATOM 303 ND2 ASN A 143 11.728 -2.257 5.041 1.00 0.00 N ATOM 0 H ASN A 143 9.769 -1.413 2.118 1.00 0.00 H new ATOM 0 HA ASN A 143 9.422 -1.365 4.311 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.438 0.899 4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.889 0.295 5.612 1.00 0.00 H new ATOM 0 HD21 ASN A 143 12.377 -3.044 5.022 1.00 0.00 H new ATOM 0 HD22 ASN A 143 10.811 -2.362 5.476 1.00 0.00 H new ATOM 310 N LEU A 144 7.394 0.334 3.939 1.00 0.00 N ATOM 311 CA LEU A 144 6.269 1.207 4.265 1.00 0.00 C ATOM 312 C LEU A 144 5.269 0.485 5.162 1.00 0.00 C ATOM 313 O LEU A 144 5.254 -0.743 5.231 1.00 0.00 O ATOM 314 CB LEU A 144 5.573 1.687 2.989 1.00 0.00 C ATOM 315 CG LEU A 144 6.413 2.600 2.091 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.650 2.942 0.819 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.810 3.867 2.837 1.00 0.00 C ATOM 0 H LEU A 144 7.146 -0.488 3.388 1.00 0.00 H new ATOM 0 HA LEU A 144 6.658 2.073 4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.269 0.815 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.663 2.217 3.268 1.00 0.00 H new ATOM 0 HG LEU A 144 7.323 2.069 1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.261 3.591 0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.419 2.026 0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.723 3.454 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 144 7.406 4.503 2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.913 4.404 3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 144 7.395 3.602 3.718 1.00 0.00 H new ATOM 329 N ASP A 145 4.435 1.258 5.851 1.00 0.00 N ATOM 330 CA ASP A 145 3.432 0.693 6.745 1.00 0.00 C ATOM 331 C ASP A 145 2.031 0.867 6.169 1.00 0.00 C ATOM 332 O ASP A 145 1.571 1.989 5.962 1.00 0.00 O ATOM 333 CB ASP A 145 3.516 1.352 8.123 1.00 0.00 C ATOM 334 CG ASP A 145 3.267 0.369 9.250 1.00 0.00 C ATOM 335 OD1 ASP A 145 4.075 0.342 10.203 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.265 -0.373 9.180 1.00 0.00 O ATOM 0 H ASP A 145 4.435 2.277 5.807 1.00 0.00 H new ATOM 0 HA ASP A 145 3.633 -0.373 6.848 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.501 1.802 8.248 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.787 2.160 8.181 1.00 0.00 H new ATOM 341 N ALA A 146 1.356 -0.250 5.912 1.00 0.00 N ATOM 342 CA ALA A 146 0.008 -0.218 5.359 1.00 0.00 C ATOM 343 C ALA A 146 -0.932 0.587 6.247 1.00 0.00 C ATOM 344 O ALA A 146 -1.740 1.379 5.759 1.00 0.00 O ATOM 345 CB ALA A 146 -0.521 -1.632 5.173 1.00 0.00 C ATOM 0 H ALA A 146 1.721 -1.188 6.078 1.00 0.00 H new ATOM 0 HA ALA A 146 0.054 0.272 4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.529 -1.592 4.759 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.130 -2.177 4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.544 -2.141 6.136 1.00 0.00 H new ATOM 351 N SER A 147 -0.819 0.381 7.554 1.00 0.00 N ATOM 352 CA SER A 147 -1.657 1.088 8.518 1.00 0.00 C ATOM 353 C SER A 147 -1.511 2.597 8.362 1.00 0.00 C ATOM 354 O SER A 147 -2.477 3.344 8.514 1.00 0.00 O ATOM 355 CB SER A 147 -1.290 0.672 9.944 1.00 0.00 C ATOM 356 OG SER A 147 -1.980 -0.505 10.327 1.00 0.00 O ATOM 0 H SER A 147 -0.155 -0.270 7.972 1.00 0.00 H new ATOM 0 HA SER A 147 -2.696 0.821 8.325 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.215 0.505 10.012 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.531 1.480 10.635 1.00 0.00 H new ATOM 0 HG SER A 147 -1.726 -0.750 11.241 1.00 0.00 H new ATOM 362 N ALA A 148 -0.296 3.037 8.056 1.00 0.00 N ATOM 363 CA ALA A 148 -0.019 4.457 7.875 1.00 0.00 C ATOM 364 C ALA A 148 -0.600 4.966 6.560 1.00 0.00 C ATOM 365 O ALA A 148 -0.871 6.157 6.410 1.00 0.00 O ATOM 366 CB ALA A 148 1.479 4.713 7.927 1.00 0.00 C ATOM 0 H ALA A 148 0.514 2.430 7.928 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.498 5.002 8.688 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.671 5.777 7.790 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.869 4.395 8.894 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.972 4.151 7.134 1.00 0.00 H new ATOM 372 N ILE A 149 -0.792 4.056 5.607 1.00 0.00 N ATOM 373 CA ILE A 149 -1.341 4.417 4.306 1.00 0.00 C ATOM 374 C ILE A 149 -2.843 4.160 4.256 1.00 0.00 C ATOM 375 O ILE A 149 -3.303 3.056 4.552 1.00 0.00 O ATOM 376 CB ILE A 149 -0.661 3.633 3.167 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.859 3.644 3.339 1.00 0.00 C ATOM 378 CG2 ILE A 149 -1.047 4.218 1.818 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.565 2.585 2.521 1.00 0.00 C ATOM 0 H ILE A 149 -0.575 3.065 5.713 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.149 5.481 4.167 1.00 0.00 H new ATOM 0 HB ILE A 149 -1.004 2.599 3.208 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.242 4.625 3.057 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.099 3.499 4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.559 3.654 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.128 4.160 1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.731 5.260 1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.640 2.650 2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.210 1.598 2.819 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.355 2.742 1.463 1.00 0.00 H new ATOM 495 N LEU A 158 -4.645 -1.075 0.264 1.00 0.00 N ATOM 496 CA LEU A 158 -4.014 0.027 -0.448 1.00 0.00 C ATOM 497 C LEU A 158 -3.444 -0.473 -1.778 1.00 0.00 C ATOM 498 O LEU A 158 -2.806 -1.525 -1.832 1.00 0.00 O ATOM 499 CB LEU A 158 -2.939 0.668 0.454 1.00 0.00 C ATOM 500 CG LEU A 158 -1.512 0.736 -0.101 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.241 2.107 -0.699 1.00 0.00 C ATOM 502 CD2 LEU A 158 -0.499 0.430 0.994 1.00 0.00 C ATOM 0 HA LEU A 158 -4.747 0.798 -0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.258 1.683 0.692 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -2.911 0.114 1.393 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.412 -0.013 -0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.224 2.139 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.946 2.297 -1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.359 2.870 0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 158 0.509 0.483 0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -0.601 1.159 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -0.679 -0.571 1.387 1.00 0.00 H new ATOM 514 N THR A 159 -3.702 0.271 -2.851 1.00 0.00 N ATOM 515 CA THR A 159 -3.236 -0.119 -4.182 1.00 0.00 C ATOM 516 C THR A 159 -2.009 0.678 -4.607 1.00 0.00 C ATOM 517 O THR A 159 -1.571 1.581 -3.898 1.00 0.00 O ATOM 518 CB THR A 159 -4.357 0.068 -5.204 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.514 1.437 -5.533 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.694 -0.444 -4.717 1.00 0.00 C ATOM 0 H THR A 159 -4.229 1.144 -2.827 1.00 0.00 H new ATOM 0 HA THR A 159 -2.952 -1.170 -4.138 1.00 0.00 H new ATOM 0 HB THR A 159 -4.056 -0.513 -6.076 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.808 1.932 -4.740 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.448 -0.282 -5.487 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.619 -1.510 -4.501 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.980 0.091 -3.811 1.00 0.00 H new ATOM 528 N ARG A 160 -1.463 0.333 -5.775 1.00 0.00 N ATOM 529 CA ARG A 160 -0.278 1.006 -6.302 1.00 0.00 C ATOM 530 C ARG A 160 -0.512 2.506 -6.413 1.00 0.00 C ATOM 531 O ARG A 160 0.417 3.301 -6.272 1.00 0.00 O ATOM 532 CB ARG A 160 0.088 0.435 -7.673 1.00 0.00 C ATOM 533 CG ARG A 160 1.585 0.385 -7.931 1.00 0.00 C ATOM 534 CD ARG A 160 1.891 0.140 -9.400 1.00 0.00 C ATOM 535 NE ARG A 160 3.167 -0.545 -9.587 1.00 0.00 N ATOM 536 CZ ARG A 160 3.341 -1.852 -9.408 1.00 0.00 C ATOM 537 NH1 ARG A 160 2.323 -2.620 -9.034 1.00 0.00 N ATOM 538 NH2 ARG A 160 4.534 -2.396 -9.601 1.00 0.00 N ATOM 0 H ARG A 160 -1.825 -0.410 -6.373 1.00 0.00 H new ATOM 0 HA ARG A 160 0.547 0.834 -5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 160 -0.321 -0.572 -7.759 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.386 1.039 -8.447 1.00 0.00 H new ATOM 0 HG2 ARG A 160 2.041 1.323 -7.615 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.033 -0.405 -7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 160 1.092 -0.455 -9.842 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.910 1.092 -9.930 1.00 0.00 H new ATOM 0 HE ARG A 160 3.973 0.012 -9.872 1.00 0.00 H new ATOM 0 HH11 ARG A 160 1.402 -2.208 -8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 160 2.462 -3.621 -8.898 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.320 -1.813 -9.887 1.00 0.00 H new ATOM 0 HH22 ARG A 160 4.666 -3.398 -9.463 1.00 0.00 H new ATOM 552 N GLU A 161 -1.760 2.889 -6.648 1.00 0.00 N ATOM 553 CA GLU A 161 -2.111 4.296 -6.753 1.00 0.00 C ATOM 554 C GLU A 161 -2.103 4.941 -5.373 1.00 0.00 C ATOM 555 O GLU A 161 -1.753 6.112 -5.219 1.00 0.00 O ATOM 556 CB GLU A 161 -3.487 4.459 -7.404 1.00 0.00 C ATOM 557 CG GLU A 161 -3.558 3.910 -8.819 1.00 0.00 C ATOM 558 CD GLU A 161 -4.681 4.531 -9.629 1.00 0.00 C ATOM 559 OE1 GLU A 161 -4.619 4.467 -10.874 1.00 0.00 O ATOM 560 OE2 GLU A 161 -5.621 5.080 -9.018 1.00 0.00 O ATOM 0 H GLU A 161 -2.543 2.246 -6.769 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.371 4.793 -7.380 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -4.233 3.955 -6.789 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.749 5.517 -7.420 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.608 4.090 -9.323 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -3.698 2.830 -8.779 1.00 0.00 H new ATOM 567 N ASP A 162 -2.483 4.160 -4.369 1.00 0.00 N ATOM 568 CA ASP A 162 -2.512 4.645 -2.999 1.00 0.00 C ATOM 569 C ASP A 162 -1.097 4.729 -2.434 1.00 0.00 C ATOM 570 O ASP A 162 -0.785 5.621 -1.645 1.00 0.00 O ATOM 571 CB ASP A 162 -3.381 3.735 -2.129 1.00 0.00 C ATOM 572 CG ASP A 162 -4.853 3.840 -2.469 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.395 4.965 -2.425 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.466 2.797 -2.782 1.00 0.00 O ATOM 0 H ASP A 162 -2.775 3.189 -4.480 1.00 0.00 H new ATOM 0 HA ASP A 162 -2.946 5.645 -2.995 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.056 2.702 -2.252 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.234 3.993 -1.080 1.00 0.00 H new ATOM 579 N VAL A 163 -0.234 3.803 -2.850 1.00 0.00 N ATOM 580 CA VAL A 163 1.147 3.805 -2.378 1.00 0.00 C ATOM 581 C VAL A 163 1.921 4.930 -3.051 1.00 0.00 C ATOM 582 O VAL A 163 2.691 5.633 -2.405 1.00 0.00 O ATOM 583 CB VAL A 163 1.901 2.472 -2.636 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.666 2.050 -1.394 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.974 1.360 -3.082 1.00 0.00 C ATOM 0 H VAL A 163 -0.463 3.053 -3.503 1.00 0.00 H new ATOM 0 HA VAL A 163 1.092 3.945 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 163 2.602 2.653 -3.451 1.00 0.00 H new ATOM 0 HG11 VAL A 163 3.190 1.114 -1.590 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.389 2.822 -1.132 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.969 1.910 -0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.551 0.450 -3.249 1.00 0.00 H new ATOM 0 HG22 VAL A 163 0.226 1.179 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.477 1.650 -4.008 1.00 0.00 H new ATOM 595 N GLU A 164 1.707 5.099 -4.356 1.00 0.00 N ATOM 596 CA GLU A 164 2.391 6.147 -5.103 1.00 0.00 C ATOM 597 C GLU A 164 1.999 7.520 -4.572 1.00 0.00 C ATOM 598 O GLU A 164 2.856 8.373 -4.340 1.00 0.00 O ATOM 599 CB GLU A 164 2.082 6.042 -6.599 1.00 0.00 C ATOM 600 CG GLU A 164 0.665 6.446 -6.960 1.00 0.00 C ATOM 601 CD GLU A 164 0.383 6.325 -8.444 1.00 0.00 C ATOM 602 OE1 GLU A 164 1.104 5.566 -9.126 1.00 0.00 O ATOM 603 OE2 GLU A 164 -0.560 6.988 -8.926 1.00 0.00 O ATOM 0 H GLU A 164 1.070 4.527 -4.911 1.00 0.00 H new ATOM 0 HA GLU A 164 3.465 6.016 -4.969 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.781 6.671 -7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.252 5.016 -6.925 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.038 5.822 -6.409 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.493 7.475 -6.644 1.00 0.00 H new ATOM 610 N LYS A 165 0.702 7.723 -4.365 1.00 0.00 N ATOM 611 CA LYS A 165 0.215 8.992 -3.840 1.00 0.00 C ATOM 612 C LYS A 165 0.758 9.200 -2.430 1.00 0.00 C ATOM 613 O LYS A 165 1.131 10.310 -2.051 1.00 0.00 O ATOM 614 CB LYS A 165 -1.320 9.037 -3.856 1.00 0.00 C ATOM 615 CG LYS A 165 -1.983 8.372 -2.658 1.00 0.00 C ATOM 616 CD LYS A 165 -2.192 9.356 -1.518 1.00 0.00 C ATOM 617 CE LYS A 165 -2.202 8.655 -0.171 1.00 0.00 C ATOM 618 NZ LYS A 165 -2.998 9.404 0.840 1.00 0.00 N ATOM 0 H LYS A 165 -0.024 7.032 -4.551 1.00 0.00 H new ATOM 0 HA LYS A 165 0.570 9.802 -4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.640 10.078 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.676 8.555 -4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -2.943 7.953 -2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -1.366 7.541 -2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -1.400 10.105 -1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -3.134 9.885 -1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -2.614 7.652 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -1.178 8.540 0.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -2.979 8.892 1.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -2.590 10.352 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -3.981 9.492 0.512 1.00 0.00 H new ATOM 632 N HIS A 166 0.825 8.110 -1.671 1.00 0.00 N ATOM 633 CA HIS A 166 1.350 8.149 -0.312 1.00 0.00 C ATOM 634 C HIS A 166 2.864 8.326 -0.347 1.00 0.00 C ATOM 635 O HIS A 166 3.452 8.964 0.528 1.00 0.00 O ATOM 636 CB HIS A 166 0.997 6.857 0.429 1.00 0.00 C ATOM 637 CG HIS A 166 1.547 6.793 1.820 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.775 6.985 2.947 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.804 6.553 2.264 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.534 6.868 4.022 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.768 6.605 3.635 1.00 0.00 N ATOM 0 H HIS A 166 0.521 7.186 -1.977 1.00 0.00 H new ATOM 0 HA HIS A 166 0.901 8.991 0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.088 6.757 0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.373 6.007 -0.141 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.673 6.357 1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.201 6.970 5.044 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.566 6.463 4.255 1.00 0.00 H new ATOM 650 N LEU A 167 3.483 7.746 -1.370 1.00 0.00 N ATOM 651 CA LEU A 167 4.927 7.817 -1.546 1.00 0.00 C ATOM 652 C LEU A 167 5.378 9.253 -1.787 1.00 0.00 C ATOM 653 O LEU A 167 6.416 9.683 -1.283 1.00 0.00 O ATOM 654 CB LEU A 167 5.351 6.933 -2.724 1.00 0.00 C ATOM 655 CG LEU A 167 5.615 5.465 -2.378 1.00 0.00 C ATOM 656 CD1 LEU A 167 6.027 4.693 -3.620 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.685 5.357 -1.302 1.00 0.00 C ATOM 0 H LEU A 167 3.000 7.217 -2.096 1.00 0.00 H new ATOM 0 HA LEU A 167 5.402 7.458 -0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.574 6.975 -3.487 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.254 7.353 -3.166 1.00 0.00 H new ATOM 0 HG LEU A 167 4.694 5.029 -1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 167 6.211 3.651 -3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 167 5.230 4.744 -4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.936 5.129 -4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.861 4.307 -1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.610 5.808 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.352 5.878 -0.404 1.00 0.00 H new ATOM 669 N ALA A 168 4.590 9.989 -2.562 1.00 0.00 N ATOM 670 CA ALA A 168 4.904 11.377 -2.875 1.00 0.00 C ATOM 671 C ALA A 168 4.606 12.290 -1.692 1.00 0.00 C ATOM 672 O ALA A 168 5.308 13.275 -1.462 1.00 0.00 O ATOM 673 CB ALA A 168 4.127 11.830 -4.103 1.00 0.00 C ATOM 0 H ALA A 168 3.728 9.647 -2.986 1.00 0.00 H new ATOM 0 HA ALA A 168 5.971 11.442 -3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.371 12.869 -4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.395 11.204 -4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 168 3.058 11.742 -3.910 1.00 0.00 H new