USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 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 :FLIP amide:sc= -0.303! F(o=-0.81,f=-0.3!) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -63:sc= 0.29 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -2.66 X(o=-2.7,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.463 -5.411 1.539 1.00 0.00 N ATOM 89 CA LEU A 131 -2.397 -5.188 0.568 1.00 0.00 C ATOM 90 C LEU A 131 -2.377 -6.282 -0.490 1.00 0.00 C ATOM 91 O LEU A 131 -2.775 -7.419 -0.234 1.00 0.00 O ATOM 92 CB LEU A 131 -1.038 -5.140 1.266 1.00 0.00 C ATOM 93 CG LEU A 131 -0.821 -3.942 2.186 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.505 -4.166 3.529 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.664 -3.684 2.377 1.00 0.00 C ATOM 0 HA LEU A 131 -2.592 -4.232 0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.915 -6.053 1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.257 -5.140 0.506 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.266 -3.063 1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.339 -3.301 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.575 -4.302 3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -1.091 -5.055 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 131 0.803 -2.827 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.132 -4.562 2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.125 -3.478 1.411 1.00 0.00 H new ATOM 107 N SER A 132 -1.886 -5.934 -1.673 1.00 0.00 N ATOM 108 CA SER A 132 -1.783 -6.886 -2.769 1.00 0.00 C ATOM 109 C SER A 132 -0.365 -7.440 -2.836 1.00 0.00 C ATOM 110 O SER A 132 0.543 -6.903 -2.203 1.00 0.00 O ATOM 111 CB SER A 132 -2.153 -6.217 -4.096 1.00 0.00 C ATOM 112 OG SER A 132 -3.495 -6.498 -4.452 1.00 0.00 O ATOM 0 H SER A 132 -1.552 -4.997 -1.897 1.00 0.00 H new ATOM 0 HA SER A 132 -2.479 -7.706 -2.592 1.00 0.00 H new ATOM 0 HB2 SER A 132 -2.013 -5.139 -4.015 1.00 0.00 H new ATOM 0 HB3 SER A 132 -1.484 -6.567 -4.882 1.00 0.00 H new ATOM 0 HG SER A 132 -3.707 -6.058 -5.302 1.00 0.00 H new ATOM 118 N PRO A 133 -0.144 -8.520 -3.601 1.00 0.00 N ATOM 119 CA PRO A 133 1.182 -9.126 -3.733 1.00 0.00 C ATOM 120 C PRO A 133 2.246 -8.091 -4.080 1.00 0.00 C ATOM 121 O PRO A 133 3.383 -8.178 -3.619 1.00 0.00 O ATOM 122 CB PRO A 133 1.017 -10.144 -4.872 1.00 0.00 C ATOM 123 CG PRO A 133 -0.320 -9.861 -5.480 1.00 0.00 C ATOM 124 CD PRO A 133 -1.149 -9.235 -4.397 1.00 0.00 C ATOM 0 HA PRO A 133 1.516 -9.582 -2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.812 -10.038 -5.610 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.067 -11.165 -4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.225 -9.190 -6.334 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.784 -10.778 -5.844 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.902 -8.559 -4.802 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.677 -9.983 -3.806 1.00 0.00 H new ATOM 132 N ALA A 134 1.865 -7.108 -4.888 1.00 0.00 N ATOM 133 CA ALA A 134 2.786 -6.052 -5.285 1.00 0.00 C ATOM 134 C ALA A 134 3.073 -5.117 -4.116 1.00 0.00 C ATOM 135 O ALA A 134 4.198 -4.647 -3.947 1.00 0.00 O ATOM 136 CB ALA A 134 2.227 -5.275 -6.467 1.00 0.00 C ATOM 0 H ALA A 134 0.927 -7.021 -5.280 1.00 0.00 H new ATOM 0 HA ALA A 134 3.725 -6.514 -5.589 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.928 -4.490 -6.751 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.079 -5.951 -7.309 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.273 -4.827 -6.189 1.00 0.00 H new ATOM 142 N ILE A 135 2.050 -4.854 -3.308 1.00 0.00 N ATOM 143 CA ILE A 135 2.204 -3.977 -2.155 1.00 0.00 C ATOM 144 C ILE A 135 3.060 -4.630 -1.084 1.00 0.00 C ATOM 145 O ILE A 135 3.776 -3.950 -0.357 1.00 0.00 O ATOM 146 CB ILE A 135 0.851 -3.595 -1.529 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.137 -3.148 -2.610 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.051 -2.496 -0.497 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.365 -1.999 -3.457 1.00 0.00 C ATOM 0 H ILE A 135 1.111 -5.234 -3.430 1.00 0.00 H new ATOM 0 HA ILE A 135 2.689 -3.074 -2.524 1.00 0.00 H new ATOM 0 HB ILE A 135 0.433 -4.471 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.360 -3.995 -3.259 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -1.073 -2.855 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.090 -2.230 -0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.722 -2.850 0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.485 -1.619 -0.978 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.389 -1.738 -4.200 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.561 -1.136 -2.820 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.285 -2.294 -3.961 1.00 0.00 H new ATOM 161 N ARG A 136 2.989 -5.953 -0.987 1.00 0.00 N ATOM 162 CA ARG A 136 3.782 -6.667 0.004 1.00 0.00 C ATOM 163 C ARG A 136 5.260 -6.545 -0.336 1.00 0.00 C ATOM 164 O ARG A 136 6.098 -6.296 0.537 1.00 0.00 O ATOM 165 CB ARG A 136 3.373 -8.140 0.064 1.00 0.00 C ATOM 166 CG ARG A 136 3.686 -8.804 1.396 1.00 0.00 C ATOM 167 CD ARG A 136 2.423 -9.053 2.208 1.00 0.00 C ATOM 168 NE ARG A 136 1.998 -7.860 2.936 1.00 0.00 N ATOM 169 CZ ARG A 136 0.906 -7.806 3.697 1.00 0.00 C ATOM 170 NH1 ARG A 136 0.129 -8.874 3.830 1.00 0.00 N ATOM 171 NH2 ARG A 136 0.592 -6.682 4.326 1.00 0.00 N ATOM 0 H ARG A 136 2.400 -6.544 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 136 3.601 -6.223 0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.303 -8.220 -0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 136 3.883 -8.683 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 136 4.199 -9.750 1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 136 4.368 -8.173 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 136 1.622 -9.377 1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.599 -9.865 2.914 1.00 0.00 H new ATOM 0 HE ARG A 136 2.571 -7.020 2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 136 0.367 -9.741 3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 136 -0.706 -8.828 4.414 1.00 0.00 H new ATOM 0 HH21 ARG A 136 1.186 -5.859 4.227 1.00 0.00 H new ATOM 0 HH22 ARG A 136 -0.244 -6.640 4.909 1.00 0.00 H new ATOM 185 N ARG A 137 5.572 -6.686 -1.621 1.00 0.00 N ATOM 186 CA ARG A 137 6.944 -6.561 -2.081 1.00 0.00 C ATOM 187 C ARG A 137 7.392 -5.117 -1.940 1.00 0.00 C ATOM 188 O ARG A 137 8.458 -4.832 -1.398 1.00 0.00 O ATOM 189 CB ARG A 137 7.069 -7.020 -3.537 1.00 0.00 C ATOM 190 CG ARG A 137 7.737 -8.377 -3.691 1.00 0.00 C ATOM 191 CD ARG A 137 7.660 -8.877 -5.125 1.00 0.00 C ATOM 192 NE ARG A 137 8.213 -10.222 -5.266 1.00 0.00 N ATOM 193 CZ ARG A 137 8.594 -10.749 -6.427 1.00 0.00 C ATOM 194 NH1 ARG A 137 8.483 -10.051 -7.550 1.00 0.00 N ATOM 195 NH2 ARG A 137 9.087 -11.980 -6.466 1.00 0.00 N ATOM 0 H ARG A 137 4.894 -6.886 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 137 7.584 -7.198 -1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.075 -7.061 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.639 -6.278 -4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 137 8.781 -8.307 -3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.258 -9.097 -3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 137 6.621 -8.876 -5.454 1.00 0.00 H new ATOM 0 HD3 ARG A 137 8.202 -8.192 -5.777 1.00 0.00 H new ATOM 0 HE ARG A 137 8.313 -10.790 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 137 8.104 -9.104 -7.527 1.00 0.00 H new ATOM 0 HH12 ARG A 137 8.777 -10.461 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 137 9.174 -12.522 -5.606 1.00 0.00 H new ATOM 0 HH22 ARG A 137 9.379 -12.384 -7.356 1.00 0.00 H new ATOM 209 N LEU A 138 6.550 -4.207 -2.415 1.00 0.00 N ATOM 210 CA LEU A 138 6.837 -2.783 -2.330 1.00 0.00 C ATOM 211 C LEU A 138 7.024 -2.369 -0.879 1.00 0.00 C ATOM 212 O LEU A 138 7.907 -1.582 -0.556 1.00 0.00 O ATOM 213 CB LEU A 138 5.702 -1.969 -2.958 1.00 0.00 C ATOM 214 CG LEU A 138 5.896 -1.621 -4.436 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.680 -2.037 -5.249 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.168 -0.134 -4.605 1.00 0.00 C ATOM 0 H LEU A 138 5.662 -4.432 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 138 7.758 -2.586 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.772 -2.528 -2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.584 -1.043 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 138 6.761 -2.172 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.838 -1.781 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.531 -3.113 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.798 -1.516 -4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.303 0.093 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.325 0.437 -4.216 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.071 0.135 -4.058 1.00 0.00 H new ATOM 228 N LEU A 139 6.188 -2.912 -0.008 1.00 0.00 N ATOM 229 CA LEU A 139 6.256 -2.608 1.413 1.00 0.00 C ATOM 230 C LEU A 139 7.622 -2.975 1.971 1.00 0.00 C ATOM 231 O LEU A 139 8.238 -2.199 2.702 1.00 0.00 O ATOM 232 CB LEU A 139 5.163 -3.371 2.174 1.00 0.00 C ATOM 233 CG LEU A 139 3.856 -2.615 2.439 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.219 -3.105 3.730 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.076 -1.112 2.506 1.00 0.00 C ATOM 0 H LEU A 139 5.450 -3.569 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 139 6.098 -1.537 1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.926 -4.275 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.573 -3.688 3.133 1.00 0.00 H new ATOM 0 HG LEU A 139 3.185 -2.816 1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.291 -2.561 3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 139 3.004 -4.171 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.904 -2.935 4.561 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.125 -0.613 2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.773 -0.882 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.487 -0.762 1.559 1.00 0.00 H new ATOM 247 N ALA A 140 8.082 -4.173 1.626 1.00 0.00 N ATOM 248 CA ALA A 140 9.374 -4.659 2.097 1.00 0.00 C ATOM 249 C ALA A 140 10.538 -3.908 1.455 1.00 0.00 C ATOM 250 O ALA A 140 11.484 -3.517 2.138 1.00 0.00 O ATOM 251 CB ALA A 140 9.501 -6.153 1.839 1.00 0.00 C ATOM 0 H ALA A 140 7.580 -4.825 1.023 1.00 0.00 H new ATOM 0 HA ALA A 140 9.421 -4.475 3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.470 -6.503 2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.708 -6.682 2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.416 -6.346 0.770 1.00 0.00 H new ATOM 257 N GLU A 141 10.470 -3.717 0.143 1.00 0.00 N ATOM 258 CA GLU A 141 11.531 -3.019 -0.580 1.00 0.00 C ATOM 259 C GLU A 141 11.508 -1.530 -0.271 1.00 0.00 C ATOM 260 O GLU A 141 12.547 -0.913 -0.038 1.00 0.00 O ATOM 261 CB GLU A 141 11.394 -3.231 -2.090 1.00 0.00 C ATOM 262 CG GLU A 141 10.904 -4.616 -2.477 1.00 0.00 C ATOM 263 CD GLU A 141 11.874 -5.351 -3.383 1.00 0.00 C ATOM 264 OE1 GLU A 141 11.871 -6.600 -3.367 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.636 -4.678 -4.107 1.00 0.00 O ATOM 0 H GLU A 141 9.696 -4.033 -0.441 1.00 0.00 H new ATOM 0 HA GLU A 141 12.483 -3.435 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.704 -2.488 -2.490 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.361 -3.054 -2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.741 -5.204 -1.574 1.00 0.00 H new ATOM 0 HG3 GLU A 141 9.940 -4.528 -2.979 1.00 0.00 H new ATOM 272 N TRP A 142 10.311 -0.962 -0.273 1.00 0.00 N ATOM 273 CA TRP A 142 10.134 0.458 0.005 1.00 0.00 C ATOM 274 C TRP A 142 10.079 0.721 1.509 1.00 0.00 C ATOM 275 O TRP A 142 10.158 1.868 1.949 1.00 0.00 O ATOM 276 CB TRP A 142 8.861 0.977 -0.671 1.00 0.00 C ATOM 277 CG TRP A 142 8.881 0.829 -2.162 1.00 0.00 C ATOM 278 CD1 TRP A 142 8.995 -0.333 -2.870 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.791 1.881 -3.128 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.978 -0.067 -4.217 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.854 1.286 -4.401 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.663 3.269 -3.039 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.792 2.030 -5.577 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.601 4.008 -4.206 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.664 3.387 -5.460 1.00 0.00 C ATOM 0 H TRP A 142 9.444 -1.464 -0.465 1.00 0.00 H new ATOM 0 HA TRP A 142 10.993 0.992 -0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 142 8.001 0.441 -0.271 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.727 2.029 -0.419 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.085 -1.317 -2.434 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.046 -0.763 -4.960 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.613 3.756 -2.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.843 1.553 -6.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.502 5.082 -4.150 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.610 3.992 -6.353 1.00 0.00 H new ATOM 296 N ASN A 143 9.952 -0.346 2.298 1.00 0.00 N ATOM 297 CA ASN A 143 9.897 -0.224 3.751 1.00 0.00 C ATOM 298 C ASN A 143 8.822 0.770 4.186 1.00 0.00 C ATOM 299 O ASN A 143 9.119 1.786 4.816 1.00 0.00 O ATOM 300 CB ASN A 143 11.260 0.208 4.298 1.00 0.00 C ATOM 301 CG ASN A 143 12.135 -0.972 4.671 1.00 0.00 C ATOM 302 OD1 ASN A 143 12.703 -0.933 5.870 1.00 0.00 O flip ATOM 303 ND2 ASN A 143 12.298 -1.910 3.889 1.00 0.00 N flip ATOM 0 H ASN A 143 9.885 -1.304 1.953 1.00 0.00 H new ATOM 0 HA ASN A 143 9.639 -1.202 4.158 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.772 0.815 3.551 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.113 0.839 5.175 1.00 0.00 H new ATOM 0 HD21 ASN A 143 11.842 -1.899 2.977 1.00 0.00 H new ATOM 0 HD22 ASN A 143 12.889 -2.698 4.154 1.00 0.00 H new ATOM 310 N LEU A 144 7.571 0.468 3.853 1.00 0.00 N ATOM 311 CA LEU A 144 6.455 1.336 4.220 1.00 0.00 C ATOM 312 C LEU A 144 5.492 0.610 5.153 1.00 0.00 C ATOM 313 O LEU A 144 5.492 -0.619 5.227 1.00 0.00 O ATOM 314 CB LEU A 144 5.710 1.817 2.972 1.00 0.00 C ATOM 315 CG LEU A 144 6.559 2.579 1.954 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.767 2.822 0.679 1.00 0.00 C ATOM 317 CD2 LEU A 144 7.042 3.896 2.542 1.00 0.00 C ATOM 0 H LEU A 144 7.304 -0.367 3.332 1.00 0.00 H new ATOM 0 HA LEU A 144 6.861 2.203 4.741 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.269 0.952 2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.887 2.459 3.286 1.00 0.00 H new ATOM 0 HG LEU A 144 7.431 1.973 1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.385 3.365 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.469 1.866 0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.878 3.409 0.909 1.00 0.00 H new ATOM 0 HD21 LEU A 144 7.645 4.425 1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 144 6.183 4.509 2.816 1.00 0.00 H new ATOM 0 HD23 LEU A 144 7.645 3.699 3.429 1.00 0.00 H new ATOM 329 N ASP A 145 4.671 1.377 5.863 1.00 0.00 N ATOM 330 CA ASP A 145 3.702 0.804 6.791 1.00 0.00 C ATOM 331 C ASP A 145 2.283 0.949 6.252 1.00 0.00 C ATOM 332 O ASP A 145 1.764 2.059 6.132 1.00 0.00 O ATOM 333 CB ASP A 145 3.813 1.482 8.158 1.00 0.00 C ATOM 334 CG ASP A 145 3.371 0.576 9.290 1.00 0.00 C ATOM 335 OD1 ASP A 145 4.008 0.613 10.364 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.386 -0.170 9.104 1.00 0.00 O ATOM 0 H ASP A 145 4.657 2.396 5.814 1.00 0.00 H new ATOM 0 HA ASP A 145 3.923 -0.258 6.901 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.845 1.790 8.325 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.205 2.387 8.162 1.00 0.00 H new ATOM 341 N ALA A 146 1.659 -0.180 5.930 1.00 0.00 N ATOM 342 CA ALA A 146 0.299 -0.176 5.404 1.00 0.00 C ATOM 343 C ALA A 146 -0.681 0.405 6.418 1.00 0.00 C ATOM 344 O ALA A 146 -1.676 1.029 6.047 1.00 0.00 O ATOM 345 CB ALA A 146 -0.118 -1.587 5.011 1.00 0.00 C ATOM 0 H ALA A 146 2.073 -1.107 6.024 1.00 0.00 H new ATOM 0 HA ALA A 146 0.280 0.458 4.517 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.135 -1.570 4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.559 -1.967 4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.076 -2.236 5.886 1.00 0.00 H new ATOM 351 N SER A 147 -0.394 0.195 7.698 1.00 0.00 N ATOM 352 CA SER A 147 -1.250 0.695 8.768 1.00 0.00 C ATOM 353 C SER A 147 -1.379 2.214 8.700 1.00 0.00 C ATOM 354 O SER A 147 -2.414 2.775 9.061 1.00 0.00 O ATOM 355 CB SER A 147 -0.691 0.282 10.131 1.00 0.00 C ATOM 356 OG SER A 147 -1.593 0.606 11.174 1.00 0.00 O ATOM 0 H SER A 147 0.426 -0.319 8.020 1.00 0.00 H new ATOM 0 HA SER A 147 -2.240 0.258 8.639 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.494 -0.790 10.137 1.00 0.00 H new ATOM 0 HB3 SER A 147 0.262 0.782 10.303 1.00 0.00 H new ATOM 0 HG SER A 147 -1.212 0.330 12.034 1.00 0.00 H new ATOM 362 N ALA A 148 -0.324 2.873 8.235 1.00 0.00 N ATOM 363 CA ALA A 148 -0.321 4.327 8.121 1.00 0.00 C ATOM 364 C ALA A 148 -0.755 4.779 6.727 1.00 0.00 C ATOM 365 O ALA A 148 -0.527 5.925 6.341 1.00 0.00 O ATOM 366 CB ALA A 148 1.058 4.879 8.449 1.00 0.00 C ATOM 0 H ALA A 148 0.540 2.424 7.931 1.00 0.00 H new ATOM 0 HA ALA A 148 -1.041 4.720 8.839 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.046 5.965 8.360 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.328 4.602 9.468 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.790 4.466 7.755 1.00 0.00 H new ATOM 372 N ILE A 149 -1.375 3.875 5.975 1.00 0.00 N ATOM 373 CA ILE A 149 -1.833 4.190 4.627 1.00 0.00 C ATOM 374 C ILE A 149 -3.276 3.741 4.417 1.00 0.00 C ATOM 375 O ILE A 149 -3.602 2.566 4.588 1.00 0.00 O ATOM 376 CB ILE A 149 -0.941 3.526 3.560 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.538 3.747 3.886 1.00 0.00 C ATOM 378 CG2 ILE A 149 -1.269 4.076 2.181 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.464 2.792 3.164 1.00 0.00 C ATOM 0 H ILE A 149 -1.571 2.920 6.276 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.772 5.273 4.518 1.00 0.00 H new ATOM 0 HB ILE A 149 -1.138 2.454 3.562 1.00 0.00 H new ATOM 0 HG12 ILE A 149 0.810 4.770 3.627 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.685 3.640 4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.631 3.598 1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.314 3.873 1.947 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -1.097 5.152 2.168 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.496 3.006 3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.218 1.767 3.442 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.345 2.914 2.087 1.00 0.00 H new ATOM 495 N LEU A 158 -4.837 -1.044 -0.010 1.00 0.00 N ATOM 496 CA LEU A 158 -4.285 0.038 -0.813 1.00 0.00 C ATOM 497 C LEU A 158 -3.611 -0.518 -2.063 1.00 0.00 C ATOM 498 O LEU A 158 -2.974 -1.571 -2.022 1.00 0.00 O ATOM 499 CB LEU A 158 -3.297 0.877 0.011 1.00 0.00 C ATOM 500 CG LEU A 158 -1.842 0.398 -0.001 1.00 0.00 C ATOM 501 CD1 LEU A 158 -0.914 1.508 0.468 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.683 -0.834 0.875 1.00 0.00 C ATOM 0 HA LEU A 158 -5.103 0.688 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.325 1.902 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.643 0.900 1.044 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.573 0.132 -1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 158 0.116 1.152 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.010 2.367 -0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.182 1.802 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.644 -1.162 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.968 -0.592 1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.323 -1.633 0.499 1.00 0.00 H new ATOM 514 N THR A 159 -3.762 0.191 -3.172 1.00 0.00 N ATOM 515 CA THR A 159 -3.176 -0.232 -4.436 1.00 0.00 C ATOM 516 C THR A 159 -1.924 0.573 -4.745 1.00 0.00 C ATOM 517 O THR A 159 -1.565 1.482 -3.998 1.00 0.00 O ATOM 518 CB THR A 159 -4.196 -0.082 -5.564 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.263 1.263 -6.005 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.590 -0.503 -5.157 1.00 0.00 C ATOM 0 H THR A 159 -4.287 1.064 -3.222 1.00 0.00 H new ATOM 0 HA THR A 159 -2.894 -1.282 -4.352 1.00 0.00 H new ATOM 0 HB THR A 159 -3.850 -0.739 -6.362 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.572 1.833 -5.270 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.270 -0.374 -5.999 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.580 -1.551 -4.856 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.926 0.111 -4.322 1.00 0.00 H new ATOM 528 N ARG A 160 -1.262 0.239 -5.848 1.00 0.00 N ATOM 529 CA ARG A 160 -0.044 0.935 -6.243 1.00 0.00 C ATOM 530 C ARG A 160 -0.301 2.432 -6.372 1.00 0.00 C ATOM 531 O ARG A 160 0.602 3.246 -6.171 1.00 0.00 O ATOM 532 CB ARG A 160 0.481 0.379 -7.569 1.00 0.00 C ATOM 533 CG ARG A 160 1.772 1.033 -8.032 1.00 0.00 C ATOM 534 CD ARG A 160 2.303 0.387 -9.302 1.00 0.00 C ATOM 535 NE ARG A 160 3.330 -0.614 -9.019 1.00 0.00 N ATOM 536 CZ ARG A 160 3.078 -1.908 -8.822 1.00 0.00 C ATOM 537 NH1 ARG A 160 1.835 -2.369 -8.873 1.00 0.00 N ATOM 538 NH2 ARG A 160 4.076 -2.744 -8.573 1.00 0.00 N ATOM 0 H ARG A 160 -1.548 -0.507 -6.482 1.00 0.00 H new ATOM 0 HA ARG A 160 0.708 0.774 -5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.643 -0.694 -7.465 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.281 0.513 -8.337 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.600 2.095 -8.208 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.521 0.958 -7.244 1.00 0.00 H new ATOM 0 HD2 ARG A 160 1.480 -0.081 -9.842 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.716 1.156 -9.954 1.00 0.00 H new ATOM 0 HE ARG A 160 4.300 -0.303 -8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 160 1.062 -1.732 -9.064 1.00 0.00 H new ATOM 0 HH12 ARG A 160 1.652 -3.361 -8.721 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.034 -2.397 -8.532 1.00 0.00 H new ATOM 0 HH22 ARG A 160 3.886 -3.735 -8.422 1.00 0.00 H new ATOM 552 N GLU A 161 -1.540 2.791 -6.691 1.00 0.00 N ATOM 553 CA GLU A 161 -1.915 4.192 -6.824 1.00 0.00 C ATOM 554 C GLU A 161 -2.019 4.846 -5.451 1.00 0.00 C ATOM 555 O GLU A 161 -1.688 6.021 -5.279 1.00 0.00 O ATOM 556 CB GLU A 161 -3.244 4.321 -7.571 1.00 0.00 C ATOM 557 CG GLU A 161 -3.093 4.333 -9.083 1.00 0.00 C ATOM 558 CD GLU A 161 -4.217 5.078 -9.775 1.00 0.00 C ATOM 559 OE1 GLU A 161 -3.963 6.185 -10.297 1.00 0.00 O ATOM 560 OE2 GLU A 161 -5.352 4.556 -9.794 1.00 0.00 O ATOM 0 H GLU A 161 -2.299 2.132 -6.862 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.142 4.703 -7.398 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.893 3.493 -7.286 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.740 5.239 -7.256 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.141 4.794 -9.346 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -3.062 3.307 -9.450 1.00 0.00 H new ATOM 567 N ASP A 162 -2.472 4.074 -4.470 1.00 0.00 N ATOM 568 CA ASP A 162 -2.608 4.576 -3.111 1.00 0.00 C ATOM 569 C ASP A 162 -1.236 4.747 -2.474 1.00 0.00 C ATOM 570 O ASP A 162 -0.982 5.722 -1.764 1.00 0.00 O ATOM 571 CB ASP A 162 -3.459 3.622 -2.271 1.00 0.00 C ATOM 572 CG ASP A 162 -4.916 3.622 -2.693 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.674 4.488 -2.210 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.297 2.755 -3.507 1.00 0.00 O ATOM 0 H ASP A 162 -2.750 3.100 -4.591 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.104 5.546 -3.149 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.059 2.612 -2.357 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.388 3.905 -1.221 1.00 0.00 H new ATOM 579 N VAL A 163 -0.348 3.796 -2.745 1.00 0.00 N ATOM 580 CA VAL A 163 1.004 3.849 -2.202 1.00 0.00 C ATOM 581 C VAL A 163 1.787 4.972 -2.863 1.00 0.00 C ATOM 582 O VAL A 163 2.460 5.745 -2.187 1.00 0.00 O ATOM 583 CB VAL A 163 1.783 2.520 -2.379 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.498 2.149 -1.092 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.872 1.388 -2.812 1.00 0.00 C ATOM 0 H VAL A 163 -0.538 2.985 -3.333 1.00 0.00 H new ATOM 0 HA VAL A 163 0.899 4.029 -1.132 1.00 0.00 H new ATOM 0 HB VAL A 163 2.520 2.676 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 163 3.040 1.214 -1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.200 2.939 -0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.768 2.028 -0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.456 0.474 -2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 163 0.099 1.234 -2.059 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.405 1.641 -3.764 1.00 0.00 H new ATOM 595 N GLU A 164 1.686 5.076 -4.191 1.00 0.00 N ATOM 596 CA GLU A 164 2.387 6.130 -4.914 1.00 0.00 C ATOM 597 C GLU A 164 1.937 7.491 -4.403 1.00 0.00 C ATOM 598 O GLU A 164 2.753 8.389 -4.194 1.00 0.00 O ATOM 599 CB GLU A 164 2.152 6.013 -6.426 1.00 0.00 C ATOM 600 CG GLU A 164 0.775 6.469 -6.877 1.00 0.00 C ATOM 601 CD GLU A 164 0.629 6.479 -8.386 1.00 0.00 C ATOM 602 OE1 GLU A 164 -0.494 6.241 -8.875 1.00 0.00 O ATOM 603 OE2 GLU A 164 1.639 6.726 -9.078 1.00 0.00 O ATOM 0 H GLU A 164 1.133 4.451 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 164 3.457 6.021 -4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.907 6.602 -6.947 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.295 4.975 -6.726 1.00 0.00 H new ATOM 0 HG2 GLU A 164 0.020 5.811 -6.447 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.583 7.470 -6.491 1.00 0.00 H new ATOM 610 N LYS A 165 0.633 7.626 -4.173 1.00 0.00 N ATOM 611 CA LYS A 165 0.080 8.867 -3.651 1.00 0.00 C ATOM 612 C LYS A 165 0.688 9.156 -2.285 1.00 0.00 C ATOM 613 O LYS A 165 1.036 10.293 -1.969 1.00 0.00 O ATOM 614 CB LYS A 165 -1.443 8.775 -3.546 1.00 0.00 C ATOM 615 CG LYS A 165 -2.172 9.643 -4.560 1.00 0.00 C ATOM 616 CD LYS A 165 -3.145 8.833 -5.404 1.00 0.00 C ATOM 617 CE LYS A 165 -4.584 9.262 -5.166 1.00 0.00 C ATOM 618 NZ LYS A 165 -5.535 8.533 -6.051 1.00 0.00 N ATOM 0 H LYS A 165 -0.056 6.893 -4.340 1.00 0.00 H new ATOM 0 HA LYS A 165 0.324 9.681 -4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.747 7.737 -3.682 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.749 9.068 -2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -2.713 10.433 -4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -1.445 10.130 -5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.899 8.952 -6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -3.037 7.774 -5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -4.848 9.083 -4.124 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -4.676 10.334 -5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -6.505 8.854 -5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -5.299 8.724 -7.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -5.466 7.512 -5.868 1.00 0.00 H new ATOM 632 N HIS A 166 0.826 8.101 -1.487 1.00 0.00 N ATOM 633 CA HIS A 166 1.411 8.208 -0.157 1.00 0.00 C ATOM 634 C HIS A 166 2.917 8.437 -0.260 1.00 0.00 C ATOM 635 O HIS A 166 3.509 9.147 0.553 1.00 0.00 O ATOM 636 CB HIS A 166 1.130 6.934 0.645 1.00 0.00 C ATOM 637 CG HIS A 166 1.823 6.890 1.973 1.00 0.00 C ATOM 638 ND1 HIS A 166 1.161 7.035 3.174 1.00 0.00 N ATOM 639 CD2 HIS A 166 3.129 6.712 2.284 1.00 0.00 C ATOM 640 CE1 HIS A 166 2.031 6.948 4.166 1.00 0.00 C ATOM 641 NE2 HIS A 166 3.231 6.752 3.653 1.00 0.00 N ATOM 0 H HIS A 166 0.538 7.156 -1.742 1.00 0.00 H new ATOM 0 HA HIS A 166 0.960 9.057 0.356 1.00 0.00 H new ATOM 0 HB2 HIS A 166 0.055 6.845 0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.438 6.070 0.056 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.940 6.566 1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.799 7.024 5.218 1.00 0.00 H new ATOM 0 HE2 HIS A 166 4.094 6.647 4.187 1.00 0.00 H new ATOM 650 N LEU A 167 3.523 7.822 -1.269 1.00 0.00 N ATOM 651 CA LEU A 167 4.957 7.942 -1.497 1.00 0.00 C ATOM 652 C LEU A 167 5.352 9.396 -1.725 1.00 0.00 C ATOM 653 O LEU A 167 6.432 9.828 -1.320 1.00 0.00 O ATOM 654 CB LEU A 167 5.370 7.092 -2.703 1.00 0.00 C ATOM 655 CG LEU A 167 5.473 5.587 -2.436 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.789 4.841 -3.723 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.532 5.306 -1.382 1.00 0.00 C ATOM 0 H LEU A 167 3.039 7.232 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 167 5.476 7.581 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.650 7.254 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.335 7.447 -3.064 1.00 0.00 H new ATOM 0 HG LEU A 167 4.512 5.235 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.859 3.773 -3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.997 5.019 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.738 5.196 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.592 4.232 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.498 5.671 -1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.266 5.813 -0.455 1.00 0.00 H new ATOM 669 N ALA A 168 4.470 10.147 -2.375 1.00 0.00 N ATOM 670 CA ALA A 168 4.724 11.555 -2.657 1.00 0.00 C ATOM 671 C ALA A 168 4.257 12.438 -1.506 1.00 0.00 C ATOM 672 O ALA A 168 4.855 13.477 -1.225 1.00 0.00 O ATOM 673 CB ALA A 168 4.039 11.965 -3.951 1.00 0.00 C ATOM 0 H ALA A 168 3.572 9.804 -2.717 1.00 0.00 H new ATOM 0 HA ALA A 168 5.800 11.690 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.237 13.018 -4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.424 11.362 -4.773 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.964 11.809 -3.859 1.00 0.00 H new