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 133:sc= -1.13 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -4.68 K(o=-4.7,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.057 -5.544 1.645 1.00 0.00 N ATOM 89 CA LEU A 131 -2.039 -5.307 0.629 1.00 0.00 C ATOM 90 C LEU A 131 -2.053 -6.398 -0.431 1.00 0.00 C ATOM 91 O LEU A 131 -2.462 -7.530 -0.172 1.00 0.00 O ATOM 92 CB LEU A 131 -0.645 -5.248 1.265 1.00 0.00 C ATOM 93 CG LEU A 131 -0.421 -4.153 2.313 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.294 -2.934 2.043 1.00 0.00 C ATOM 95 CD2 LEU A 131 -0.676 -4.698 3.712 1.00 0.00 C ATOM 0 HA LEU A 131 -2.268 -4.351 0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.440 -6.213 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 131 0.088 -5.115 0.470 1.00 0.00 H new ATOM 0 HG LEU A 131 0.619 -3.834 2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.109 -2.178 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -1.055 -2.525 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.344 -3.226 2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.513 -3.908 4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -1.704 -5.052 3.783 1.00 0.00 H new ATOM 0 HD23 LEU A 131 0.007 -5.524 3.911 1.00 0.00 H new ATOM 107 N SER A 132 -1.579 -6.051 -1.621 1.00 0.00 N ATOM 108 CA SER A 132 -1.509 -6.997 -2.723 1.00 0.00 C ATOM 109 C SER A 132 -0.080 -7.509 -2.868 1.00 0.00 C ATOM 110 O SER A 132 0.851 -6.923 -2.314 1.00 0.00 O ATOM 111 CB SER A 132 -1.967 -6.338 -4.026 1.00 0.00 C ATOM 112 OG SER A 132 -3.050 -5.452 -3.796 1.00 0.00 O ATOM 0 H SER A 132 -1.236 -5.117 -1.846 1.00 0.00 H new ATOM 0 HA SER A 132 -2.172 -7.836 -2.511 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.136 -5.793 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.266 -7.105 -4.740 1.00 0.00 H new ATOM 0 HG SER A 132 -3.323 -5.042 -4.643 1.00 0.00 H new ATOM 118 N PRO A 133 0.124 -8.609 -3.609 1.00 0.00 N ATOM 119 CA PRO A 133 1.457 -9.180 -3.807 1.00 0.00 C ATOM 120 C PRO A 133 2.492 -8.121 -4.164 1.00 0.00 C ATOM 121 O PRO A 133 3.626 -8.162 -3.689 1.00 0.00 O ATOM 122 CB PRO A 133 1.252 -10.155 -4.964 1.00 0.00 C ATOM 123 CG PRO A 133 -0.176 -10.572 -4.854 1.00 0.00 C ATOM 124 CD PRO A 133 -0.920 -9.380 -4.311 1.00 0.00 C ATOM 0 HA PRO A 133 1.843 -9.651 -2.903 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.454 -9.680 -5.924 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.922 -11.011 -4.885 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.571 -10.868 -5.826 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.281 -11.431 -4.192 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.380 -8.797 -5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.720 -9.681 -3.634 1.00 0.00 H new ATOM 132 N ALA A 134 2.093 -7.168 -4.998 1.00 0.00 N ATOM 133 CA ALA A 134 2.986 -6.094 -5.406 1.00 0.00 C ATOM 134 C ALA A 134 3.231 -5.128 -4.254 1.00 0.00 C ATOM 135 O ALA A 134 4.327 -4.588 -4.106 1.00 0.00 O ATOM 136 CB ALA A 134 2.418 -5.357 -6.610 1.00 0.00 C ATOM 0 H ALA A 134 1.158 -7.118 -5.404 1.00 0.00 H new ATOM 0 HA ALA A 134 3.942 -6.534 -5.690 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.099 -4.557 -6.901 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.300 -6.053 -7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.448 -4.932 -6.352 1.00 0.00 H new ATOM 142 N ILE A 135 2.204 -4.918 -3.436 1.00 0.00 N ATOM 143 CA ILE A 135 2.318 -4.023 -2.292 1.00 0.00 C ATOM 144 C ILE A 135 3.179 -4.642 -1.207 1.00 0.00 C ATOM 145 O ILE A 135 3.862 -3.934 -0.475 1.00 0.00 O ATOM 146 CB ILE A 135 0.947 -3.679 -1.685 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.025 -3.222 -2.774 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.104 -2.609 -0.616 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.436 -1.987 -3.515 1.00 0.00 C ATOM 0 H ILE A 135 1.288 -5.354 -3.544 1.00 0.00 H new ATOM 0 HA ILE A 135 2.779 -3.108 -2.664 1.00 0.00 H new ATOM 0 HB ILE A 135 0.534 -4.575 -1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.165 -4.033 -3.488 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.997 -3.023 -2.322 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.128 -2.372 -0.192 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.762 -2.975 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.534 -1.711 -1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.302 -1.720 -4.272 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.549 -1.162 -2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.393 -2.187 -3.996 1.00 0.00 H new ATOM 161 N ARG A 136 3.146 -5.963 -1.102 1.00 0.00 N ATOM 162 CA ARG A 136 3.943 -6.648 -0.096 1.00 0.00 C ATOM 163 C ARG A 136 5.423 -6.485 -0.418 1.00 0.00 C ATOM 164 O ARG A 136 6.241 -6.210 0.465 1.00 0.00 O ATOM 165 CB ARG A 136 3.572 -8.131 -0.035 1.00 0.00 C ATOM 166 CG ARG A 136 3.915 -8.792 1.290 1.00 0.00 C ATOM 167 CD ARG A 136 3.465 -10.245 1.319 1.00 0.00 C ATOM 168 NE ARG A 136 4.525 -11.155 0.891 1.00 0.00 N ATOM 169 CZ ARG A 136 5.629 -11.389 1.595 1.00 0.00 C ATOM 170 NH1 ARG A 136 5.824 -10.784 2.761 1.00 0.00 N ATOM 171 NH2 ARG A 136 6.544 -12.231 1.133 1.00 0.00 N ATOM 0 H ARG A 136 2.583 -6.575 -1.693 1.00 0.00 H new ATOM 0 HA ARG A 136 3.738 -6.206 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.503 -8.237 -0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.086 -8.659 -0.838 1.00 0.00 H new ATOM 0 HG2 ARG A 136 4.991 -8.739 1.457 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.439 -8.246 2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 136 3.149 -10.506 2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.597 -10.369 0.671 1.00 0.00 H new ATOM 0 HE ARG A 136 4.412 -11.639 0.000 1.00 0.00 H new ATOM 0 HH11 ARG A 136 5.125 -10.135 3.122 1.00 0.00 H new ATOM 0 HH12 ARG A 136 6.673 -10.968 3.295 1.00 0.00 H new ATOM 0 HH21 ARG A 136 6.401 -12.699 0.238 1.00 0.00 H new ATOM 0 HH22 ARG A 136 7.391 -12.411 1.673 1.00 0.00 H new ATOM 185 N ARG A 137 5.755 -6.624 -1.699 1.00 0.00 N ATOM 186 CA ARG A 137 7.130 -6.464 -2.144 1.00 0.00 C ATOM 187 C ARG A 137 7.550 -5.013 -1.977 1.00 0.00 C ATOM 188 O ARG A 137 8.620 -4.717 -1.449 1.00 0.00 O ATOM 189 CB ARG A 137 7.273 -6.893 -3.607 1.00 0.00 C ATOM 190 CG ARG A 137 8.076 -8.171 -3.791 1.00 0.00 C ATOM 191 CD ARG A 137 7.991 -8.684 -5.219 1.00 0.00 C ATOM 192 NE ARG A 137 9.312 -8.928 -5.792 1.00 0.00 N ATOM 193 CZ ARG A 137 9.549 -9.031 -7.098 1.00 0.00 C ATOM 194 NH1 ARG A 137 8.556 -8.909 -7.971 1.00 0.00 N ATOM 195 NH2 ARG A 137 10.781 -9.255 -7.534 1.00 0.00 N ATOM 0 H ARG A 137 5.092 -6.846 -2.441 1.00 0.00 H new ATOM 0 HA ARG A 137 7.777 -7.098 -1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.280 -7.033 -4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.751 -6.090 -4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.118 -7.987 -3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.707 -8.935 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.411 -9.607 -5.239 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.457 -7.959 -5.834 1.00 0.00 H new ATOM 0 HE ARG A 137 10.101 -9.025 -5.153 1.00 0.00 H new ATOM 0 HH11 ARG A 137 7.606 -8.735 -7.642 1.00 0.00 H new ATOM 0 HH12 ARG A 137 8.743 -8.989 -8.971 1.00 0.00 H new ATOM 0 HH21 ARG A 137 11.548 -9.349 -6.869 1.00 0.00 H new ATOM 0 HH22 ARG A 137 10.961 -9.334 -8.535 1.00 0.00 H new ATOM 209 N LEU A 138 6.679 -4.112 -2.414 1.00 0.00 N ATOM 210 CA LEU A 138 6.931 -2.684 -2.304 1.00 0.00 C ATOM 211 C LEU A 138 7.081 -2.287 -0.843 1.00 0.00 C ATOM 212 O LEU A 138 7.944 -1.493 -0.488 1.00 0.00 O ATOM 213 CB LEU A 138 5.785 -1.892 -2.940 1.00 0.00 C ATOM 214 CG LEU A 138 6.012 -1.481 -4.396 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.831 -1.899 -5.260 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.244 0.019 -4.500 1.00 0.00 C ATOM 0 H LEU A 138 5.788 -4.349 -2.850 1.00 0.00 H new ATOM 0 HA LEU A 138 7.857 -2.455 -2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.876 -2.490 -2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.612 -0.994 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 138 6.903 -1.992 -4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.011 -1.598 -6.292 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.711 -2.981 -5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.924 -1.417 -4.894 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.403 0.291 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.373 0.549 -4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.122 0.293 -3.915 1.00 0.00 H new ATOM 228 N LEU A 139 6.230 -2.853 -0.002 1.00 0.00 N ATOM 229 CA LEU A 139 6.254 -2.570 1.425 1.00 0.00 C ATOM 230 C LEU A 139 7.606 -2.935 2.022 1.00 0.00 C ATOM 231 O LEU A 139 8.158 -2.191 2.832 1.00 0.00 O ATOM 232 CB LEU A 139 5.137 -3.341 2.139 1.00 0.00 C ATOM 233 CG LEU A 139 3.788 -2.624 2.240 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.906 -3.296 3.282 1.00 0.00 C ATOM 235 CD2 LEU A 139 3.970 -1.149 2.570 1.00 0.00 C ATOM 0 H LEU A 139 5.509 -3.516 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 139 6.091 -1.501 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.986 -4.287 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.475 -3.582 3.147 1.00 0.00 H new ATOM 0 HG LEU A 139 3.299 -2.693 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.951 -2.774 3.341 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.735 -4.335 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.399 -3.261 4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 139 2.994 -0.668 2.635 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.487 -1.051 3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.559 -0.671 1.787 1.00 0.00 H new ATOM 247 N ALA A 140 8.130 -4.088 1.619 1.00 0.00 N ATOM 248 CA ALA A 140 9.418 -4.555 2.118 1.00 0.00 C ATOM 249 C ALA A 140 10.575 -3.732 1.557 1.00 0.00 C ATOM 250 O ALA A 140 11.469 -3.320 2.295 1.00 0.00 O ATOM 251 CB ALA A 140 9.607 -6.028 1.793 1.00 0.00 C ATOM 0 H ALA A 140 7.683 -4.715 0.950 1.00 0.00 H new ATOM 0 HA ALA A 140 9.419 -4.427 3.200 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.573 -6.363 2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.812 -6.609 2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.572 -6.170 0.713 1.00 0.00 H new ATOM 257 N GLU A 141 10.556 -3.500 0.251 1.00 0.00 N ATOM 258 CA GLU A 141 11.609 -2.731 -0.405 1.00 0.00 C ATOM 259 C GLU A 141 11.500 -1.255 -0.049 1.00 0.00 C ATOM 260 O GLU A 141 12.497 -0.597 0.246 1.00 0.00 O ATOM 261 CB GLU A 141 11.539 -2.897 -1.925 1.00 0.00 C ATOM 262 CG GLU A 141 11.134 -4.290 -2.375 1.00 0.00 C ATOM 263 CD GLU A 141 12.161 -4.933 -3.286 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.893 -5.831 -2.815 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.235 -4.540 -4.469 1.00 0.00 O ATOM 0 H GLU A 141 9.824 -3.833 -0.376 1.00 0.00 H new ATOM 0 HA GLU A 141 12.567 -3.113 -0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.828 -2.175 -2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.513 -2.657 -2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.986 -4.921 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.177 -4.236 -2.894 1.00 0.00 H new ATOM 272 N TRP A 142 10.277 -0.748 -0.080 1.00 0.00 N ATOM 273 CA TRP A 142 10.016 0.650 0.234 1.00 0.00 C ATOM 274 C TRP A 142 9.889 0.860 1.744 1.00 0.00 C ATOM 275 O TRP A 142 9.890 1.996 2.220 1.00 0.00 O ATOM 276 CB TRP A 142 8.739 1.124 -0.469 1.00 0.00 C ATOM 277 CG TRP A 142 8.820 1.045 -1.963 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.009 -0.076 -2.718 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.717 2.136 -2.884 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.032 0.252 -4.052 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.854 1.604 -4.180 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.522 3.512 -2.738 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.801 2.401 -5.321 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.469 4.301 -3.871 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.608 3.744 -5.148 1.00 0.00 C ATOM 0 H TRP A 142 9.445 -1.287 -0.321 1.00 0.00 H new ATOM 0 HA TRP A 142 10.861 1.238 -0.125 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.898 0.521 -0.125 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.533 2.154 -0.177 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.124 -1.075 -2.324 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.161 -0.405 -4.822 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.415 3.951 -1.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.908 1.974 -6.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.318 5.366 -3.770 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.562 4.388 -6.014 1.00 0.00 H new ATOM 296 N ASN A 143 9.785 -0.237 2.495 1.00 0.00 N ATOM 297 CA ASN A 143 9.664 -0.159 3.947 1.00 0.00 C ATOM 298 C ASN A 143 8.511 0.756 4.354 1.00 0.00 C ATOM 299 O ASN A 143 8.703 1.724 5.090 1.00 0.00 O ATOM 300 CB ASN A 143 10.973 0.340 4.561 1.00 0.00 C ATOM 301 CG ASN A 143 11.314 -0.376 5.853 1.00 0.00 C ATOM 302 OD1 ASN A 143 11.917 -1.449 5.843 1.00 0.00 O ATOM 303 ND2 ASN A 143 10.926 0.216 6.978 1.00 0.00 N ATOM 0 H ASN A 143 9.782 -1.186 2.121 1.00 0.00 H new ATOM 0 HA ASN A 143 9.453 -1.160 4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.784 0.200 3.846 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.897 1.411 4.751 1.00 0.00 H new ATOM 0 HD21 ASN A 143 11.126 -0.219 7.879 1.00 0.00 H new ATOM 0 HD22 ASN A 143 10.428 1.106 6.941 1.00 0.00 H new ATOM 310 N LEU A 144 7.314 0.442 3.871 1.00 0.00 N ATOM 311 CA LEU A 144 6.133 1.238 4.188 1.00 0.00 C ATOM 312 C LEU A 144 5.225 0.495 5.162 1.00 0.00 C ATOM 313 O LEU A 144 5.256 -0.733 5.244 1.00 0.00 O ATOM 314 CB LEU A 144 5.359 1.582 2.911 1.00 0.00 C ATOM 315 CG LEU A 144 5.769 2.892 2.237 1.00 0.00 C ATOM 316 CD1 LEU A 144 4.891 3.165 1.025 1.00 0.00 C ATOM 317 CD2 LEU A 144 5.690 4.047 3.224 1.00 0.00 C ATOM 0 H LEU A 144 7.136 -0.355 3.260 1.00 0.00 H new ATOM 0 HA LEU A 144 6.466 2.163 4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.487 0.768 2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.297 1.632 3.151 1.00 0.00 H new ATOM 0 HG LEU A 144 6.801 2.798 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.197 4.101 0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 144 4.996 2.350 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 144 3.850 3.239 1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 144 5.985 4.971 2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 144 4.668 4.143 3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.360 3.856 4.062 1.00 0.00 H new ATOM 329 N ASP A 145 4.414 1.247 5.899 1.00 0.00 N ATOM 330 CA ASP A 145 3.496 0.659 6.867 1.00 0.00 C ATOM 331 C ASP A 145 2.056 0.768 6.378 1.00 0.00 C ATOM 332 O ASP A 145 1.504 1.863 6.284 1.00 0.00 O ATOM 333 CB ASP A 145 3.642 1.349 8.225 1.00 0.00 C ATOM 334 CG ASP A 145 3.514 0.378 9.382 1.00 0.00 C ATOM 335 OD1 ASP A 145 2.516 0.471 10.129 1.00 0.00 O ATOM 336 OD2 ASP A 145 4.411 -0.475 9.543 1.00 0.00 O ATOM 0 H ASP A 145 4.374 2.265 5.844 1.00 0.00 H new ATOM 0 HA ASP A 145 3.746 -0.396 6.978 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.611 1.845 8.276 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.882 2.125 8.319 1.00 0.00 H new ATOM 341 N ALA A 146 1.453 -0.374 6.067 1.00 0.00 N ATOM 342 CA ALA A 146 0.078 -0.405 5.584 1.00 0.00 C ATOM 343 C ALA A 146 -0.874 0.225 6.594 1.00 0.00 C ATOM 344 O ALA A 146 -1.769 0.986 6.229 1.00 0.00 O ATOM 345 CB ALA A 146 -0.342 -1.834 5.279 1.00 0.00 C ATOM 0 H ALA A 146 1.895 -1.290 6.141 1.00 0.00 H new ATOM 0 HA ALA A 146 0.029 0.180 4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.371 -1.842 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.313 -2.250 4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.270 -2.436 6.185 1.00 0.00 H new ATOM 351 N SER A 147 -0.673 -0.100 7.865 1.00 0.00 N ATOM 352 CA SER A 147 -1.512 0.429 8.935 1.00 0.00 C ATOM 353 C SER A 147 -1.509 1.955 8.927 1.00 0.00 C ATOM 354 O SER A 147 -2.502 2.590 9.282 1.00 0.00 O ATOM 355 CB SER A 147 -1.028 -0.085 10.292 1.00 0.00 C ATOM 356 OG SER A 147 -1.923 0.285 11.326 1.00 0.00 O ATOM 0 H SER A 147 0.065 -0.729 8.181 1.00 0.00 H new ATOM 0 HA SER A 147 -2.532 0.085 8.765 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.933 -1.170 10.260 1.00 0.00 H new ATOM 0 HB3 SER A 147 -0.037 0.316 10.504 1.00 0.00 H new ATOM 0 HG SER A 147 -1.592 -0.057 12.183 1.00 0.00 H new ATOM 362 N ALA A 148 -0.386 2.536 8.520 1.00 0.00 N ATOM 363 CA ALA A 148 -0.252 3.986 8.464 1.00 0.00 C ATOM 364 C ALA A 148 -0.787 4.543 7.147 1.00 0.00 C ATOM 365 O ALA A 148 -1.102 5.729 7.047 1.00 0.00 O ATOM 366 CB ALA A 148 1.202 4.389 8.657 1.00 0.00 C ATOM 0 H ALA A 148 0.445 2.024 8.224 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.848 4.410 9.273 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.288 5.475 8.613 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.551 4.037 9.627 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.810 3.945 7.869 1.00 0.00 H new ATOM 372 N ILE A 149 -0.887 3.683 6.137 1.00 0.00 N ATOM 373 CA ILE A 149 -1.382 4.097 4.829 1.00 0.00 C ATOM 374 C ILE A 149 -2.852 3.729 4.659 1.00 0.00 C ATOM 375 O ILE A 149 -3.253 2.593 4.914 1.00 0.00 O ATOM 376 CB ILE A 149 -0.568 3.455 3.689 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.931 3.634 3.935 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.964 4.061 2.352 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.781 2.551 3.304 1.00 0.00 C ATOM 0 H ILE A 149 -0.632 2.697 6.200 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.271 5.180 4.777 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.787 2.388 3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.242 4.603 3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.115 3.650 5.009 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.381 3.598 1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.025 3.886 2.173 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.770 5.134 2.367 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.832 2.742 3.519 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.497 1.581 3.713 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.626 2.549 2.225 1.00 0.00 H new ATOM 495 N LEU A 158 -5.004 -1.151 -0.256 1.00 0.00 N ATOM 496 CA LEU A 158 -4.452 -0.087 -1.087 1.00 0.00 C ATOM 497 C LEU A 158 -3.699 -0.666 -2.283 1.00 0.00 C ATOM 498 O LEU A 158 -2.954 -1.637 -2.151 1.00 0.00 O ATOM 499 CB LEU A 158 -3.553 0.843 -0.251 1.00 0.00 C ATOM 500 CG LEU A 158 -2.039 0.607 -0.347 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.294 1.933 -0.329 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.567 -0.280 0.794 1.00 0.00 C ATOM 0 HA LEU A 158 -5.277 0.509 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.757 1.871 -0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.846 0.750 0.795 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.827 0.102 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.222 1.749 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.613 2.541 -1.176 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.513 2.461 0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.492 -0.438 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.791 0.202 1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.079 -1.241 0.744 1.00 0.00 H new ATOM 514 N THR A 159 -3.909 -0.065 -3.447 1.00 0.00 N ATOM 515 CA THR A 159 -3.263 -0.514 -4.675 1.00 0.00 C ATOM 516 C THR A 159 -2.010 0.304 -4.961 1.00 0.00 C ATOM 517 O THR A 159 -1.686 1.233 -4.223 1.00 0.00 O ATOM 518 CB THR A 159 -4.235 -0.423 -5.851 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.300 0.901 -6.349 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.642 -0.848 -5.490 1.00 0.00 C ATOM 0 H THR A 159 -4.525 0.739 -3.567 1.00 0.00 H new ATOM 0 HA THR A 159 -2.968 -1.555 -4.542 1.00 0.00 H new ATOM 0 HB THR A 159 -3.845 -1.106 -6.605 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.222 0.887 -7.326 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.284 -0.761 -6.366 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.633 -1.883 -5.148 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.023 -0.206 -4.696 1.00 0.00 H new ATOM 528 N ARG A 160 -1.306 -0.052 -6.033 1.00 0.00 N ATOM 529 CA ARG A 160 -0.078 0.642 -6.407 1.00 0.00 C ATOM 530 C ARG A 160 -0.327 2.136 -6.583 1.00 0.00 C ATOM 531 O ARG A 160 0.566 2.952 -6.357 1.00 0.00 O ATOM 532 CB ARG A 160 0.485 0.055 -7.703 1.00 0.00 C ATOM 533 CG ARG A 160 2.004 0.043 -7.756 1.00 0.00 C ATOM 534 CD ARG A 160 2.515 -0.812 -8.905 1.00 0.00 C ATOM 535 NE ARG A 160 3.626 -0.175 -9.608 1.00 0.00 N ATOM 536 CZ ARG A 160 4.022 -0.515 -10.833 1.00 0.00 C ATOM 537 NH1 ARG A 160 3.401 -1.486 -11.493 1.00 0.00 N ATOM 538 NH2 ARG A 160 5.040 0.117 -11.400 1.00 0.00 N ATOM 0 H ARG A 160 -1.565 -0.816 -6.657 1.00 0.00 H new ATOM 0 HA ARG A 160 0.646 0.505 -5.604 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.118 -0.965 -7.820 1.00 0.00 H new ATOM 0 HB3 ARG A 160 0.105 0.630 -8.548 1.00 0.00 H new ATOM 0 HG2 ARG A 160 2.373 1.062 -7.868 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.399 -0.338 -6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 160 2.836 -1.781 -8.522 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.702 -1.000 -9.606 1.00 0.00 H new ATOM 0 HE ARG A 160 4.128 0.575 -9.132 1.00 0.00 H new ATOM 0 HH11 ARG A 160 2.617 -1.975 -11.062 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.708 -1.742 -12.431 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.520 0.864 -10.898 1.00 0.00 H new ATOM 0 HH22 ARG A 160 5.343 -0.144 -12.338 1.00 0.00 H new ATOM 552 N GLU A 161 -1.548 2.492 -6.967 1.00 0.00 N ATOM 553 CA GLU A 161 -1.905 3.892 -7.148 1.00 0.00 C ATOM 554 C GLU A 161 -2.069 4.576 -5.792 1.00 0.00 C ATOM 555 O GLU A 161 -1.752 5.757 -5.633 1.00 0.00 O ATOM 556 CB GLU A 161 -3.191 4.022 -7.973 1.00 0.00 C ATOM 557 CG GLU A 161 -4.457 3.655 -7.213 1.00 0.00 C ATOM 558 CD GLU A 161 -5.410 2.812 -8.038 1.00 0.00 C ATOM 559 OE1 GLU A 161 -4.967 1.784 -8.591 1.00 0.00 O ATOM 560 OE2 GLU A 161 -6.600 3.182 -8.132 1.00 0.00 O ATOM 0 H GLU A 161 -2.303 1.833 -7.158 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.100 4.385 -7.693 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.279 5.048 -8.330 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.111 3.384 -8.853 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -4.188 3.111 -6.308 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -4.964 4.567 -6.898 1.00 0.00 H new ATOM 567 N ASP A 162 -2.557 3.819 -4.815 1.00 0.00 N ATOM 568 CA ASP A 162 -2.756 4.343 -3.471 1.00 0.00 C ATOM 569 C ASP A 162 -1.418 4.521 -2.768 1.00 0.00 C ATOM 570 O ASP A 162 -1.227 5.466 -2.001 1.00 0.00 O ATOM 571 CB ASP A 162 -3.654 3.406 -2.661 1.00 0.00 C ATOM 572 CG ASP A 162 -5.087 3.406 -3.155 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.570 4.479 -3.575 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.727 2.333 -3.122 1.00 0.00 O ATOM 0 H ASP A 162 -2.822 2.841 -4.930 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.243 5.315 -3.549 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.256 2.393 -2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.634 3.705 -1.613 1.00 0.00 H new ATOM 579 N VAL A 163 -0.490 3.612 -3.043 1.00 0.00 N ATOM 580 CA VAL A 163 0.836 3.679 -2.439 1.00 0.00 C ATOM 581 C VAL A 163 1.648 4.795 -3.079 1.00 0.00 C ATOM 582 O VAL A 163 2.278 5.585 -2.383 1.00 0.00 O ATOM 583 CB VAL A 163 1.628 2.351 -2.556 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.289 2.008 -1.233 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.739 1.207 -3.003 1.00 0.00 C ATOM 0 H VAL A 163 -0.629 2.824 -3.676 1.00 0.00 H new ATOM 0 HA VAL A 163 0.678 3.876 -1.379 1.00 0.00 H new ATOM 0 HB VAL A 163 2.398 2.495 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.840 1.073 -1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 163 2.976 2.806 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.526 1.898 -0.463 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.329 0.293 -3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.063 1.065 -2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.311 1.438 -3.978 1.00 0.00 H new ATOM 595 N GLU A 164 1.620 4.870 -4.409 1.00 0.00 N ATOM 596 CA GLU A 164 2.350 5.914 -5.116 1.00 0.00 C ATOM 597 C GLU A 164 1.859 7.284 -4.669 1.00 0.00 C ATOM 598 O GLU A 164 2.650 8.198 -4.441 1.00 0.00 O ATOM 599 CB GLU A 164 2.199 5.754 -6.632 1.00 0.00 C ATOM 600 CG GLU A 164 0.837 6.176 -7.160 1.00 0.00 C ATOM 601 CD GLU A 164 0.746 6.092 -8.672 1.00 0.00 C ATOM 602 OE1 GLU A 164 1.401 5.205 -9.258 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.018 6.914 -9.268 1.00 0.00 O ATOM 0 H GLU A 164 1.105 4.227 -5.010 1.00 0.00 H new ATOM 0 HA GLU A 164 3.409 5.823 -4.874 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.970 6.343 -7.129 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.374 4.711 -6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 164 0.068 5.543 -6.718 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.629 7.198 -6.843 1.00 0.00 H new ATOM 610 N LYS A 165 0.542 7.408 -4.524 1.00 0.00 N ATOM 611 CA LYS A 165 -0.058 8.658 -4.078 1.00 0.00 C ATOM 612 C LYS A 165 0.396 8.970 -2.657 1.00 0.00 C ATOM 613 O LYS A 165 0.715 10.112 -2.329 1.00 0.00 O ATOM 614 CB LYS A 165 -1.585 8.569 -4.136 1.00 0.00 C ATOM 615 CG LYS A 165 -2.157 8.817 -5.522 1.00 0.00 C ATOM 616 CD LYS A 165 -3.381 9.721 -5.471 1.00 0.00 C ATOM 617 CE LYS A 165 -4.582 9.080 -6.149 1.00 0.00 C ATOM 618 NZ LYS A 165 -5.612 8.650 -5.163 1.00 0.00 N ATOM 0 H LYS A 165 -0.126 6.660 -4.709 1.00 0.00 H new ATOM 0 HA LYS A 165 0.266 9.460 -4.741 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.896 7.582 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -2.009 9.294 -3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.395 9.272 -6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -2.426 7.865 -5.981 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.626 9.944 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -3.153 10.670 -5.956 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -5.024 9.788 -6.850 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -4.254 8.218 -6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -6.414 8.218 -5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -5.198 7.955 -4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -5.944 9.476 -4.625 1.00 0.00 H new ATOM 632 N HIS A 166 0.434 7.934 -1.824 1.00 0.00 N ATOM 633 CA HIS A 166 0.863 8.075 -0.438 1.00 0.00 C ATOM 634 C HIS A 166 2.370 8.296 -0.371 1.00 0.00 C ATOM 635 O HIS A 166 2.871 9.015 0.495 1.00 0.00 O ATOM 636 CB HIS A 166 0.491 6.823 0.359 1.00 0.00 C ATOM 637 CG HIS A 166 0.923 6.874 1.792 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.091 7.270 2.818 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.113 6.577 2.368 1.00 0.00 C ATOM 640 CE1 HIS A 166 0.749 7.216 3.961 1.00 0.00 C ATOM 641 NE2 HIS A 166 1.978 6.799 3.716 1.00 0.00 N ATOM 0 H HIS A 166 0.171 6.984 -2.087 1.00 0.00 H new ATOM 0 HA HIS A 166 0.357 8.938 -0.005 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.589 6.685 0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 166 0.942 5.952 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.002 6.230 1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 166 0.350 7.470 4.932 1.00 0.00 H new ATOM 0 HE2 HIS A 166 2.708 6.664 4.415 1.00 0.00 H new ATOM 650 N LEU A 167 3.085 7.664 -1.296 1.00 0.00 N ATOM 651 CA LEU A 167 4.535 7.770 -1.362 1.00 0.00 C ATOM 652 C LEU A 167 4.967 9.223 -1.541 1.00 0.00 C ATOM 653 O LEU A 167 6.018 9.634 -1.048 1.00 0.00 O ATOM 654 CB LEU A 167 5.065 6.918 -2.518 1.00 0.00 C ATOM 655 CG LEU A 167 5.204 5.422 -2.217 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.541 4.654 -3.484 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.267 5.191 -1.153 1.00 0.00 C ATOM 0 H LEU A 167 2.677 7.068 -2.016 1.00 0.00 H new ATOM 0 HA LEU A 167 4.951 7.404 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.399 7.040 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.040 7.304 -2.816 1.00 0.00 H new ATOM 0 HG LEU A 167 4.251 5.055 -1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.636 3.593 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.747 4.795 -4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.482 5.022 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.353 4.123 -0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.225 5.572 -1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 167 5.985 5.712 -0.238 1.00 0.00 H new ATOM 669 N ALA A 168 4.150 9.995 -2.249 1.00 0.00 N ATOM 670 CA ALA A 168 4.446 11.402 -2.493 1.00 0.00 C ATOM 671 C ALA A 168 3.902 12.278 -1.370 1.00 0.00 C ATOM 672 O ALA A 168 4.499 13.297 -1.020 1.00 0.00 O ATOM 673 CB ALA A 168 3.868 11.836 -3.832 1.00 0.00 C ATOM 0 H ALA A 168 3.277 9.670 -2.664 1.00 0.00 H new ATOM 0 HA ALA A 168 5.529 11.523 -2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.096 12.888 -4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.307 11.236 -4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.787 11.695 -3.825 1.00 0.00 H new