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 USER MOD Single : A 143 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -63:sc= 0.22 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -3.5! K(o=-3.5!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.335 -5.784 1.484 1.00 0.00 N ATOM 89 CA LEU A 131 -2.313 -5.447 0.501 1.00 0.00 C ATOM 90 C LEU A 131 -2.281 -6.465 -0.632 1.00 0.00 C ATOM 91 O LEU A 131 -2.883 -7.534 -0.542 1.00 0.00 O ATOM 92 CB LEU A 131 -0.935 -5.390 1.159 1.00 0.00 C ATOM 93 CG LEU A 131 -0.738 -4.259 2.165 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.632 -4.460 3.382 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.721 -4.170 2.580 1.00 0.00 C ATOM 0 HA LEU A 131 -2.564 -4.469 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.752 -6.339 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.181 -5.294 0.377 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.020 -3.320 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.476 -3.643 4.087 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.676 -4.475 3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -1.384 -5.406 3.863 1.00 0.00 H new ATOM 0 HD21 LEU A 131 0.846 -3.359 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.027 -5.111 3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.338 -3.976 1.702 1.00 0.00 H new ATOM 107 N SER A 132 -1.556 -6.125 -1.690 1.00 0.00 N ATOM 108 CA SER A 132 -1.415 -7.005 -2.840 1.00 0.00 C ATOM 109 C SER A 132 0.029 -7.485 -2.955 1.00 0.00 C ATOM 110 O SER A 132 0.925 -6.919 -2.328 1.00 0.00 O ATOM 111 CB SER A 132 -1.832 -6.282 -4.123 1.00 0.00 C ATOM 112 OG SER A 132 -2.686 -5.188 -3.836 1.00 0.00 O ATOM 0 H SER A 132 -1.054 -5.241 -1.774 1.00 0.00 H new ATOM 0 HA SER A 132 -2.067 -7.867 -2.701 1.00 0.00 H new ATOM 0 HB2 SER A 132 -0.946 -5.928 -4.649 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.340 -6.980 -4.789 1.00 0.00 H new ATOM 0 HG SER A 132 -2.937 -4.741 -4.671 1.00 0.00 H new ATOM 118 N PRO A 133 0.281 -8.534 -3.752 1.00 0.00 N ATOM 119 CA PRO A 133 1.631 -9.074 -3.930 1.00 0.00 C ATOM 120 C PRO A 133 2.653 -7.984 -4.231 1.00 0.00 C ATOM 121 O PRO A 133 3.786 -8.032 -3.752 1.00 0.00 O ATOM 122 CB PRO A 133 1.480 -10.019 -5.121 1.00 0.00 C ATOM 123 CG PRO A 133 0.052 -10.447 -5.082 1.00 0.00 C ATOM 124 CD PRO A 133 -0.722 -9.274 -4.540 1.00 0.00 C ATOM 0 HA PRO A 133 2.000 -9.564 -3.029 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.718 -9.517 -6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.152 -10.873 -5.037 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.300 -10.720 -6.077 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.075 -11.324 -4.447 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.135 -8.661 -5.341 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.560 -9.597 -3.922 1.00 0.00 H new ATOM 132 N ALA A 134 2.245 -6.999 -5.022 1.00 0.00 N ATOM 133 CA ALA A 134 3.126 -5.895 -5.378 1.00 0.00 C ATOM 134 C ALA A 134 3.355 -4.979 -4.182 1.00 0.00 C ATOM 135 O ALA A 134 4.435 -4.411 -4.022 1.00 0.00 O ATOM 136 CB ALA A 134 2.550 -5.112 -6.547 1.00 0.00 C ATOM 0 H ALA A 134 1.311 -6.943 -5.428 1.00 0.00 H new ATOM 0 HA ALA A 134 4.089 -6.309 -5.679 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.220 -4.291 -6.800 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.442 -5.771 -7.408 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.574 -4.712 -6.271 1.00 0.00 H new ATOM 142 N ILE A 135 2.333 -4.842 -3.343 1.00 0.00 N ATOM 143 CA ILE A 135 2.433 -3.996 -2.160 1.00 0.00 C ATOM 144 C ILE A 135 3.326 -4.635 -1.110 1.00 0.00 C ATOM 145 O ILE A 135 4.001 -3.940 -0.359 1.00 0.00 O ATOM 146 CB ILE A 135 1.056 -3.722 -1.530 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.064 -3.253 -2.596 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.188 -2.685 -0.425 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.522 -2.026 -3.353 1.00 0.00 C ATOM 0 H ILE A 135 1.431 -5.303 -3.460 1.00 0.00 H new ATOM 0 HA ILE A 135 2.864 -3.051 -2.492 1.00 0.00 H new ATOM 0 HB ILE A 135 0.676 -4.647 -1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.106 -4.064 -3.304 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.893 -3.040 -2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.209 -2.497 0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.867 -3.056 0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.583 -1.758 -0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.231 -1.752 -4.092 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.664 -1.200 -2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.464 -2.241 -3.858 1.00 0.00 H new ATOM 161 N ARG A 136 3.332 -5.962 -1.062 1.00 0.00 N ATOM 162 CA ARG A 136 4.165 -6.666 -0.096 1.00 0.00 C ATOM 163 C ARG A 136 5.634 -6.452 -0.434 1.00 0.00 C ATOM 164 O ARG A 136 6.459 -6.189 0.446 1.00 0.00 O ATOM 165 CB ARG A 136 3.834 -8.160 -0.089 1.00 0.00 C ATOM 166 CG ARG A 136 4.103 -8.835 1.246 1.00 0.00 C ATOM 167 CD ARG A 136 3.158 -10.003 1.479 1.00 0.00 C ATOM 168 NE ARG A 136 3.158 -10.940 0.359 1.00 0.00 N ATOM 169 CZ ARG A 136 2.238 -11.887 0.185 1.00 0.00 C ATOM 170 NH1 ARG A 136 1.246 -12.026 1.054 1.00 0.00 N ATOM 171 NH2 ARG A 136 2.313 -12.697 -0.862 1.00 0.00 N ATOM 0 H ARG A 136 2.778 -6.564 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 136 3.965 -6.268 0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.784 -8.292 -0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.419 -8.657 -0.863 1.00 0.00 H new ATOM 0 HG2 ARG A 136 5.134 -9.188 1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.992 -8.109 2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 136 3.447 -10.527 2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.147 -9.626 1.636 1.00 0.00 H new ATOM 0 HE ARG A 136 3.906 -10.865 -0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 136 1.185 -11.406 1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 136 0.544 -12.753 0.915 1.00 0.00 H new ATOM 0 HH21 ARG A 136 3.075 -12.594 -1.533 1.00 0.00 H new ATOM 0 HH22 ARG A 136 1.609 -13.423 -0.997 1.00 0.00 H new ATOM 185 N ARG A 137 5.949 -6.532 -1.723 1.00 0.00 N ATOM 186 CA ARG A 137 7.311 -6.317 -2.181 1.00 0.00 C ATOM 187 C ARG A 137 7.684 -4.858 -1.985 1.00 0.00 C ATOM 188 O ARG A 137 8.738 -4.539 -1.439 1.00 0.00 O ATOM 189 CB ARG A 137 7.453 -6.712 -3.653 1.00 0.00 C ATOM 190 CG ARG A 137 8.334 -7.931 -3.873 1.00 0.00 C ATOM 191 CD ARG A 137 8.207 -8.461 -5.292 1.00 0.00 C ATOM 192 NE ARG A 137 9.052 -7.723 -6.229 1.00 0.00 N ATOM 193 CZ ARG A 137 10.382 -7.751 -6.209 1.00 0.00 C ATOM 194 NH1 ARG A 137 11.024 -8.478 -5.302 1.00 0.00 N ATOM 195 NH2 ARG A 137 11.073 -7.050 -7.098 1.00 0.00 N ATOM 0 H ARG A 137 5.280 -6.743 -2.464 1.00 0.00 H new ATOM 0 HA ARG A 137 7.987 -6.943 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.463 -6.910 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.866 -5.870 -4.208 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.373 -7.671 -3.672 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.058 -8.713 -3.165 1.00 0.00 H new ATOM 0 HD2 ARG A 137 8.480 -9.516 -5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.167 -8.395 -5.612 1.00 0.00 H new ATOM 0 HE ARG A 137 8.595 -7.153 -6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 137 10.497 -9.019 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 137 12.044 -8.496 -5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 137 10.585 -6.490 -7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 137 12.093 -7.071 -7.083 1.00 0.00 H new ATOM 209 N LEU A 138 6.791 -3.976 -2.416 1.00 0.00 N ATOM 210 CA LEU A 138 7.002 -2.543 -2.277 1.00 0.00 C ATOM 211 C LEU A 138 7.172 -2.178 -0.810 1.00 0.00 C ATOM 212 O LEU A 138 8.020 -1.368 -0.455 1.00 0.00 O ATOM 213 CB LEU A 138 5.822 -1.768 -2.867 1.00 0.00 C ATOM 214 CG LEU A 138 5.993 -1.342 -4.328 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.788 -1.765 -5.155 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.206 0.161 -4.427 1.00 0.00 C ATOM 0 H LEU A 138 5.912 -4.230 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 138 7.908 -2.275 -2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.926 -2.383 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.653 -0.877 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 138 6.876 -1.841 -4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.929 -1.453 -6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.681 -2.849 -5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.889 -1.296 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.325 0.443 -5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.344 0.679 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.102 0.439 -3.872 1.00 0.00 H new ATOM 228 N LEU A 139 6.358 -2.792 0.036 1.00 0.00 N ATOM 229 CA LEU A 139 6.410 -2.544 1.469 1.00 0.00 C ATOM 230 C LEU A 139 7.797 -2.856 2.014 1.00 0.00 C ATOM 231 O LEU A 139 8.367 -2.072 2.775 1.00 0.00 O ATOM 232 CB LEU A 139 5.364 -3.398 2.196 1.00 0.00 C ATOM 233 CG LEU A 139 4.013 -2.729 2.477 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.343 -3.379 3.677 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.167 -1.234 2.711 1.00 0.00 C ATOM 0 H LEU A 139 5.650 -3.469 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 139 6.192 -1.490 1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.184 -4.295 1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.789 -3.723 3.146 1.00 0.00 H new ATOM 0 HG LEU A 139 3.386 -2.867 1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.385 -2.895 3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 139 3.181 -4.438 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.982 -3.272 4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.189 -0.794 2.907 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.819 -1.065 3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.603 -0.770 1.826 1.00 0.00 H new ATOM 247 N ALA A 140 8.325 -4.009 1.623 1.00 0.00 N ATOM 248 CA ALA A 140 9.644 -4.439 2.075 1.00 0.00 C ATOM 249 C ALA A 140 10.760 -3.587 1.476 1.00 0.00 C ATOM 250 O ALA A 140 11.674 -3.163 2.183 1.00 0.00 O ATOM 251 CB ALA A 140 9.863 -5.907 1.741 1.00 0.00 C ATOM 0 H ALA A 140 7.861 -4.664 0.994 1.00 0.00 H new ATOM 0 HA ALA A 140 9.678 -4.307 3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.851 -6.215 2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 140 9.103 -6.510 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.793 -6.049 0.663 1.00 0.00 H new ATOM 257 N GLU A 141 10.686 -3.343 0.174 1.00 0.00 N ATOM 258 CA GLU A 141 11.701 -2.545 -0.511 1.00 0.00 C ATOM 259 C GLU A 141 11.589 -1.079 -0.124 1.00 0.00 C ATOM 260 O GLU A 141 12.590 -0.412 0.138 1.00 0.00 O ATOM 261 CB GLU A 141 11.567 -2.682 -2.031 1.00 0.00 C ATOM 262 CG GLU A 141 11.166 -4.072 -2.493 1.00 0.00 C ATOM 263 CD GLU A 141 12.177 -4.689 -3.441 1.00 0.00 C ATOM 264 OE1 GLU A 141 13.005 -5.501 -2.979 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.140 -4.360 -4.645 1.00 0.00 O ATOM 0 H GLU A 141 9.937 -3.684 -0.429 1.00 0.00 H new ATOM 0 HA GLU A 141 12.677 -2.920 -0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.827 -1.965 -2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.517 -2.416 -2.495 1.00 0.00 H new ATOM 0 HG2 GLU A 141 11.047 -4.719 -1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.196 -4.020 -2.987 1.00 0.00 H new ATOM 272 N TRP A 142 10.361 -0.588 -0.094 1.00 0.00 N ATOM 273 CA TRP A 142 10.094 0.802 0.257 1.00 0.00 C ATOM 274 C TRP A 142 10.031 0.985 1.773 1.00 0.00 C ATOM 275 O TRP A 142 10.020 2.111 2.270 1.00 0.00 O ATOM 276 CB TRP A 142 8.784 1.264 -0.386 1.00 0.00 C ATOM 277 CG TRP A 142 8.826 1.248 -1.883 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.002 0.160 -2.688 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.694 2.375 -2.754 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.984 0.543 -4.008 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.796 1.898 -4.074 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.497 3.743 -2.544 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.708 2.742 -5.178 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.409 4.578 -3.639 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.514 4.076 -4.943 1.00 0.00 C ATOM 0 H TRP A 142 9.527 -1.134 -0.310 1.00 0.00 H new ATOM 0 HA TRP A 142 10.913 1.412 -0.123 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.972 0.622 -0.044 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.556 2.274 -0.046 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.136 -0.853 -2.339 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.093 -0.080 -4.808 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.415 4.139 -1.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.790 2.357 -6.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.257 5.637 -3.488 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.440 4.755 -5.779 1.00 0.00 H new ATOM 296 N ASN A 143 9.998 -0.127 2.507 1.00 0.00 N ATOM 297 CA ASN A 143 9.947 -0.084 3.964 1.00 0.00 C ATOM 298 C ASN A 143 8.810 0.810 4.456 1.00 0.00 C ATOM 299 O ASN A 143 9.028 1.729 5.245 1.00 0.00 O ATOM 300 CB ASN A 143 11.281 0.412 4.525 1.00 0.00 C ATOM 301 CG ASN A 143 11.491 -0.001 5.969 1.00 0.00 C ATOM 302 OD1 ASN A 143 11.752 -1.168 6.261 1.00 0.00 O ATOM 303 ND2 ASN A 143 11.378 0.957 6.880 1.00 0.00 N ATOM 0 H ASN A 143 10.006 -1.068 2.114 1.00 0.00 H new ATOM 0 HA ASN A 143 9.760 -1.097 4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 143 12.096 0.021 3.916 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.321 1.499 4.451 1.00 0.00 H new ATOM 0 HD21 ASN A 143 11.509 0.739 7.868 1.00 0.00 H new ATOM 0 HD22 ASN A 143 11.160 1.911 6.592 1.00 0.00 H new ATOM 310 N LEU A 144 7.597 0.531 3.991 1.00 0.00 N ATOM 311 CA LEU A 144 6.432 1.311 4.398 1.00 0.00 C ATOM 312 C LEU A 144 5.521 0.486 5.302 1.00 0.00 C ATOM 313 O LEU A 144 5.635 -0.738 5.363 1.00 0.00 O ATOM 314 CB LEU A 144 5.646 1.801 3.178 1.00 0.00 C ATOM 315 CG LEU A 144 6.493 2.288 2.002 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.644 2.379 0.742 1.00 0.00 C ATOM 317 CD2 LEU A 144 7.119 3.636 2.321 1.00 0.00 C ATOM 0 H LEU A 144 7.395 -0.224 3.336 1.00 0.00 H new ATOM 0 HA LEU A 144 6.791 2.178 4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.005 0.990 2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.990 2.613 3.492 1.00 0.00 H new ATOM 0 HG LEU A 144 7.294 1.569 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.260 2.727 -0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.238 1.396 0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.825 3.080 0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 144 7.719 3.968 1.474 1.00 0.00 H new ATOM 0 HD22 LEU A 144 6.333 4.365 2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 144 7.755 3.543 3.201 1.00 0.00 H new ATOM 329 N ASP A 145 4.619 1.164 6.003 1.00 0.00 N ATOM 330 CA ASP A 145 3.690 0.492 6.904 1.00 0.00 C ATOM 331 C ASP A 145 2.259 0.599 6.387 1.00 0.00 C ATOM 332 O ASP A 145 1.681 1.686 6.351 1.00 0.00 O ATOM 333 CB ASP A 145 3.783 1.090 8.309 1.00 0.00 C ATOM 334 CG ASP A 145 3.682 0.038 9.394 1.00 0.00 C ATOM 335 OD1 ASP A 145 4.707 -0.236 10.054 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.578 -0.514 9.585 1.00 0.00 O ATOM 0 H ASP A 145 4.511 2.178 5.965 1.00 0.00 H new ATOM 0 HA ASP A 145 3.965 -0.562 6.948 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.728 1.624 8.412 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.987 1.823 8.442 1.00 0.00 H new ATOM 341 N ALA A 146 1.693 -0.534 5.985 1.00 0.00 N ATOM 342 CA ALA A 146 0.329 -0.566 5.468 1.00 0.00 C ATOM 343 C ALA A 146 -0.659 -0.004 6.485 1.00 0.00 C ATOM 344 O ALA A 146 -1.639 0.645 6.122 1.00 0.00 O ATOM 345 CB ALA A 146 -0.057 -1.986 5.083 1.00 0.00 C ATOM 0 H ALA A 146 2.157 -1.442 6.007 1.00 0.00 H new ATOM 0 HA ALA A 146 0.290 0.063 4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.077 -1.994 4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.623 -2.352 4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 146 0.006 -2.631 5.960 1.00 0.00 H new ATOM 351 N SER A 147 -0.391 -0.259 7.762 1.00 0.00 N ATOM 352 CA SER A 147 -1.255 0.220 8.835 1.00 0.00 C ATOM 353 C SER A 147 -1.282 1.744 8.874 1.00 0.00 C ATOM 354 O SER A 147 -2.281 2.347 9.268 1.00 0.00 O ATOM 355 CB SER A 147 -0.779 -0.328 10.181 1.00 0.00 C ATOM 356 OG SER A 147 -1.755 -0.123 11.189 1.00 0.00 O ATOM 0 H SER A 147 0.417 -0.794 8.079 1.00 0.00 H new ATOM 0 HA SER A 147 -2.266 -0.137 8.641 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.565 -1.393 10.089 1.00 0.00 H new ATOM 0 HB3 SER A 147 0.152 0.161 10.467 1.00 0.00 H new ATOM 0 HG SER A 147 -1.428 -0.483 12.039 1.00 0.00 H new ATOM 362 N ALA A 148 -0.179 2.363 8.463 1.00 0.00 N ATOM 363 CA ALA A 148 -0.079 3.817 8.453 1.00 0.00 C ATOM 364 C ALA A 148 -0.453 4.393 7.088 1.00 0.00 C ATOM 365 O ALA A 148 -0.147 5.547 6.789 1.00 0.00 O ATOM 366 CB ALA A 148 1.328 4.250 8.840 1.00 0.00 C ATOM 0 H ALA A 148 0.657 1.880 8.133 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.787 4.206 9.185 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.390 5.338 8.829 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.559 3.884 9.840 1.00 0.00 H new ATOM 0 HB3 ALA A 148 2.044 3.839 8.128 1.00 0.00 H new ATOM 372 N ILE A 149 -1.117 3.587 6.264 1.00 0.00 N ATOM 373 CA ILE A 149 -1.528 4.027 4.936 1.00 0.00 C ATOM 374 C ILE A 149 -3.000 3.716 4.686 1.00 0.00 C ATOM 375 O ILE A 149 -3.489 2.645 5.042 1.00 0.00 O ATOM 376 CB ILE A 149 -0.683 3.362 3.832 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.808 3.501 4.144 1.00 0.00 C ATOM 378 CG2 ILE A 149 -1.004 3.977 2.478 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.660 2.420 3.515 1.00 0.00 C ATOM 0 H ILE A 149 -1.381 2.629 6.492 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.373 5.105 4.901 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.930 2.301 3.797 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.155 4.474 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.948 3.480 5.225 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.400 3.497 1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.061 3.831 2.253 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.782 5.044 2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.705 2.581 3.778 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.340 1.445 3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.549 2.454 2.431 1.00 0.00 H new ATOM 495 N LEU A 158 -4.944 -1.179 0.183 1.00 0.00 N ATOM 496 CA LEU A 158 -4.324 -0.140 -0.629 1.00 0.00 C ATOM 497 C LEU A 158 -3.651 -0.747 -1.856 1.00 0.00 C ATOM 498 O LEU A 158 -3.069 -1.830 -1.787 1.00 0.00 O ATOM 499 CB LEU A 158 -3.319 0.671 0.202 1.00 0.00 C ATOM 500 CG LEU A 158 -1.883 0.134 0.230 1.00 0.00 C ATOM 501 CD1 LEU A 158 -0.916 1.225 0.668 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.786 -1.071 1.152 1.00 0.00 C ATOM 0 HA LEU A 158 -5.105 0.539 -0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.297 1.690 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.686 0.726 1.227 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.610 -0.181 -0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 158 0.099 0.827 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -0.969 2.060 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.185 1.570 1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.761 -1.441 1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -2.076 -0.781 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.452 -1.857 0.795 1.00 0.00 H new ATOM 514 N THR A 159 -3.745 -0.045 -2.977 1.00 0.00 N ATOM 515 CA THR A 159 -3.156 -0.510 -4.225 1.00 0.00 C ATOM 516 C THR A 159 -1.930 0.315 -4.589 1.00 0.00 C ATOM 517 O THR A 159 -1.581 1.262 -3.888 1.00 0.00 O ATOM 518 CB THR A 159 -4.196 -0.454 -5.341 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.609 0.880 -5.582 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.429 -1.265 -5.021 1.00 0.00 C ATOM 0 H THR A 159 -4.225 0.852 -3.047 1.00 0.00 H new ATOM 0 HA THR A 159 -2.834 -1.543 -4.095 1.00 0.00 H new ATOM 0 HB THR A 159 -3.710 -0.873 -6.222 1.00 0.00 H new ATOM 0 HG1 THR A 159 -5.042 1.238 -4.779 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.137 -1.192 -5.846 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.150 -2.308 -4.874 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.891 -0.881 -4.112 1.00 0.00 H new ATOM 528 N ARG A 160 -1.273 -0.052 -5.687 1.00 0.00 N ATOM 529 CA ARG A 160 -0.075 0.652 -6.127 1.00 0.00 C ATOM 530 C ARG A 160 -0.364 2.138 -6.310 1.00 0.00 C ATOM 531 O ARG A 160 0.512 2.979 -6.110 1.00 0.00 O ATOM 532 CB ARG A 160 0.439 0.055 -7.438 1.00 0.00 C ATOM 533 CG ARG A 160 1.922 0.296 -7.676 1.00 0.00 C ATOM 534 CD ARG A 160 2.613 -0.951 -8.203 1.00 0.00 C ATOM 535 NE ARG A 160 2.450 -1.099 -9.648 1.00 0.00 N ATOM 536 CZ ARG A 160 2.641 -2.243 -10.302 1.00 0.00 C ATOM 537 NH1 ARG A 160 2.999 -3.339 -9.645 1.00 0.00 N ATOM 538 NH2 ARG A 160 2.471 -2.290 -11.616 1.00 0.00 N ATOM 0 H ARG A 160 -1.550 -0.830 -6.285 1.00 0.00 H new ATOM 0 HA ARG A 160 0.692 0.537 -5.361 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.249 -1.018 -7.438 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.127 0.479 -8.267 1.00 0.00 H new ATOM 0 HG2 ARG A 160 2.049 1.112 -8.388 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.395 0.609 -6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 160 3.675 -0.907 -7.961 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.208 -1.829 -7.701 1.00 0.00 H new ATOM 0 HE ARG A 160 2.174 -0.278 -10.187 1.00 0.00 H new ATOM 0 HH11 ARG A 160 3.129 -3.308 -8.634 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.144 -4.213 -10.151 1.00 0.00 H new ATOM 0 HH21 ARG A 160 2.194 -1.450 -12.125 1.00 0.00 H new ATOM 0 HH22 ARG A 160 2.617 -3.166 -12.118 1.00 0.00 H new ATOM 552 N GLU A 161 -1.603 2.456 -6.667 1.00 0.00 N ATOM 553 CA GLU A 161 -2.006 3.843 -6.846 1.00 0.00 C ATOM 554 C GLU A 161 -2.154 4.525 -5.490 1.00 0.00 C ATOM 555 O GLU A 161 -1.867 5.713 -5.341 1.00 0.00 O ATOM 556 CB GLU A 161 -3.319 3.925 -7.626 1.00 0.00 C ATOM 557 CG GLU A 161 -3.379 5.096 -8.594 1.00 0.00 C ATOM 558 CD GLU A 161 -4.175 4.778 -9.844 1.00 0.00 C ATOM 559 OE1 GLU A 161 -4.894 5.674 -10.333 1.00 0.00 O ATOM 560 OE2 GLU A 161 -4.078 3.634 -10.335 1.00 0.00 O ATOM 0 H GLU A 161 -2.342 1.774 -6.837 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.234 4.358 -7.418 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.461 2.998 -8.181 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.147 4.004 -6.921 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -3.825 5.955 -8.092 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.366 5.382 -8.876 1.00 0.00 H new ATOM 567 N ASP A 162 -2.594 3.758 -4.498 1.00 0.00 N ATOM 568 CA ASP A 162 -2.768 4.283 -3.152 1.00 0.00 C ATOM 569 C ASP A 162 -1.410 4.515 -2.504 1.00 0.00 C ATOM 570 O ASP A 162 -1.184 5.538 -1.853 1.00 0.00 O ATOM 571 CB ASP A 162 -3.597 3.317 -2.303 1.00 0.00 C ATOM 572 CG ASP A 162 -5.023 3.189 -2.800 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.636 4.229 -3.122 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.529 2.049 -2.867 1.00 0.00 O ATOM 0 H ASP A 162 -2.836 2.773 -4.602 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.299 5.233 -3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.124 2.335 -2.308 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.605 3.661 -1.269 1.00 0.00 H new ATOM 579 N VAL A 163 -0.503 3.565 -2.700 1.00 0.00 N ATOM 580 CA VAL A 163 0.838 3.676 -2.142 1.00 0.00 C ATOM 581 C VAL A 163 1.611 4.770 -2.863 1.00 0.00 C ATOM 582 O VAL A 163 2.259 5.597 -2.228 1.00 0.00 O ATOM 583 CB VAL A 163 1.643 2.352 -2.218 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.346 2.081 -0.899 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.757 1.176 -2.584 1.00 0.00 C ATOM 0 H VAL A 163 -0.671 2.715 -3.238 1.00 0.00 H new ATOM 0 HA VAL A 163 0.714 3.921 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 163 2.388 2.468 -3.005 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.906 1.148 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.031 2.899 -0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.606 2.000 -0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.358 0.267 -2.627 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.023 1.060 -1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.299 1.355 -3.557 1.00 0.00 H new ATOM 595 N GLU A 164 1.530 4.788 -4.195 1.00 0.00 N ATOM 596 CA GLU A 164 2.224 5.809 -4.974 1.00 0.00 C ATOM 597 C GLU A 164 1.773 7.194 -4.527 1.00 0.00 C ATOM 598 O GLU A 164 2.588 8.098 -4.349 1.00 0.00 O ATOM 599 CB GLU A 164 1.986 5.612 -6.477 1.00 0.00 C ATOM 600 CG GLU A 164 0.680 6.202 -6.987 1.00 0.00 C ATOM 601 CD GLU A 164 0.533 6.081 -8.490 1.00 0.00 C ATOM 602 OE1 GLU A 164 -0.029 7.010 -9.108 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.979 5.058 -9.051 1.00 0.00 O ATOM 0 H GLU A 164 0.998 4.116 -4.748 1.00 0.00 H new ATOM 0 HA GLU A 164 3.296 5.715 -4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.813 6.062 -7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.000 4.545 -6.698 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.156 5.698 -6.502 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.626 7.253 -6.704 1.00 0.00 H new ATOM 610 N LYS A 165 0.467 7.342 -4.321 1.00 0.00 N ATOM 611 CA LYS A 165 -0.090 8.607 -3.863 1.00 0.00 C ATOM 612 C LYS A 165 0.491 8.954 -2.498 1.00 0.00 C ATOM 613 O LYS A 165 0.837 10.104 -2.225 1.00 0.00 O ATOM 614 CB LYS A 165 -1.615 8.525 -3.786 1.00 0.00 C ATOM 615 CG LYS A 165 -2.319 9.360 -4.844 1.00 0.00 C ATOM 616 CD LYS A 165 -3.291 8.527 -5.667 1.00 0.00 C ATOM 617 CE LYS A 165 -4.727 8.986 -5.470 1.00 0.00 C ATOM 618 NZ LYS A 165 -5.380 8.290 -4.326 1.00 0.00 N ATOM 0 H LYS A 165 -0.222 6.603 -4.464 1.00 0.00 H new ATOM 0 HA LYS A 165 0.173 9.390 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.921 7.484 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.940 8.854 -2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -2.857 10.177 -4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -1.578 9.811 -5.504 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.028 8.597 -6.722 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -3.202 7.478 -5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -4.744 10.062 -5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -5.296 8.800 -6.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -6.357 8.631 -4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -5.387 7.265 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.852 8.488 -3.452 1.00 0.00 H new ATOM 632 N HIS A 166 0.608 7.935 -1.652 1.00 0.00 N ATOM 633 CA HIS A 166 1.165 8.101 -0.315 1.00 0.00 C ATOM 634 C HIS A 166 2.669 8.341 -0.401 1.00 0.00 C ATOM 635 O HIS A 166 3.244 9.075 0.402 1.00 0.00 O ATOM 636 CB HIS A 166 0.878 6.854 0.530 1.00 0.00 C ATOM 637 CG HIS A 166 1.617 6.819 1.833 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.987 6.868 3.059 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.943 6.731 2.097 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.894 6.814 4.020 1.00 0.00 C ATOM 641 NE2 HIS A 166 3.087 6.729 3.462 1.00 0.00 N ATOM 0 H HIS A 166 0.322 6.981 -1.871 1.00 0.00 H new ATOM 0 HA HIS A 166 0.698 8.964 0.159 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.192 6.801 0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.139 5.968 -0.048 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.739 6.673 1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.693 6.836 5.081 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.973 6.671 3.964 1.00 0.00 H new ATOM 650 N LEU A 167 3.297 7.706 -1.386 1.00 0.00 N ATOM 651 CA LEU A 167 4.732 7.831 -1.596 1.00 0.00 C ATOM 652 C LEU A 167 5.090 9.235 -2.075 1.00 0.00 C ATOM 653 O LEU A 167 6.149 9.764 -1.742 1.00 0.00 O ATOM 654 CB LEU A 167 5.204 6.792 -2.617 1.00 0.00 C ATOM 655 CG LEU A 167 5.197 5.343 -2.120 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.453 4.384 -3.271 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.235 5.155 -1.024 1.00 0.00 C ATOM 0 H LEU A 167 2.828 7.095 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 167 5.235 7.654 -0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.570 6.860 -3.501 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.216 7.047 -2.931 1.00 0.00 H new ATOM 0 HG LEU A 167 4.214 5.123 -1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.445 3.359 -2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.674 4.503 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.424 4.601 -3.716 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.218 4.121 -0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.224 5.392 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.007 5.818 -0.189 1.00 0.00 H new ATOM 669 N ALA A 168 4.198 9.830 -2.859 1.00 0.00 N ATOM 670 CA ALA A 168 4.416 11.173 -3.383 1.00 0.00 C ATOM 671 C ALA A 168 4.180 12.225 -2.306 1.00 0.00 C ATOM 672 O ALA A 168 4.799 13.289 -2.317 1.00 0.00 O ATOM 673 CB ALA A 168 3.509 11.425 -4.580 1.00 0.00 C ATOM 0 H ALA A 168 3.317 9.403 -3.146 1.00 0.00 H new ATOM 0 HA ALA A 168 5.454 11.248 -3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 168 3.682 12.431 -4.962 1.00 0.00 H new ATOM 0 HB2 ALA A 168 3.728 10.698 -5.362 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.467 11.327 -4.274 1.00 0.00 H new