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= -1.4 USER MOD Single : A 143 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.141 -5.464 1.862 1.00 0.00 N ATOM 89 CA LEU A 131 -2.137 -5.274 0.823 1.00 0.00 C ATOM 90 C LEU A 131 -2.210 -6.373 -0.228 1.00 0.00 C ATOM 91 O LEU A 131 -2.774 -7.442 0.007 1.00 0.00 O ATOM 92 CB LEU A 131 -0.731 -5.260 1.429 1.00 0.00 C ATOM 93 CG LEU A 131 -0.471 -4.210 2.513 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.263 -2.938 2.254 1.00 0.00 C ATOM 95 CD2 LEU A 131 -0.794 -4.776 3.889 1.00 0.00 C ATOM 0 HA LEU A 131 -2.343 -4.315 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.530 -6.245 1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.013 -5.106 0.624 1.00 0.00 H new ATOM 0 HG LEU A 131 0.587 -3.951 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.056 -2.214 3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -0.974 -2.519 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.328 -3.168 2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.604 -4.017 4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -1.843 -5.070 3.924 1.00 0.00 H new ATOM 0 HD23 LEU A 131 -0.167 -5.646 4.081 1.00 0.00 H new ATOM 107 N SER A 132 -1.610 -6.103 -1.381 1.00 0.00 N ATOM 108 CA SER A 132 -1.571 -7.064 -2.472 1.00 0.00 C ATOM 109 C SER A 132 -0.141 -7.559 -2.668 1.00 0.00 C ATOM 110 O SER A 132 0.792 -7.023 -2.069 1.00 0.00 O ATOM 111 CB SER A 132 -2.093 -6.430 -3.764 1.00 0.00 C ATOM 112 OG SER A 132 -3.001 -7.294 -4.425 1.00 0.00 O ATOM 0 H SER A 132 -1.141 -5.220 -1.583 1.00 0.00 H new ATOM 0 HA SER A 132 -2.212 -7.909 -2.222 1.00 0.00 H new ATOM 0 HB2 SER A 132 -2.586 -5.485 -3.536 1.00 0.00 H new ATOM 0 HB3 SER A 132 -1.257 -6.202 -4.425 1.00 0.00 H new ATOM 0 HG SER A 132 -3.321 -6.866 -5.246 1.00 0.00 H new ATOM 118 N PRO A 133 0.061 -8.588 -3.504 1.00 0.00 N ATOM 119 CA PRO A 133 1.395 -9.137 -3.756 1.00 0.00 C ATOM 120 C PRO A 133 2.401 -8.057 -4.134 1.00 0.00 C ATOM 121 O PRO A 133 3.557 -8.095 -3.711 1.00 0.00 O ATOM 122 CB PRO A 133 1.170 -10.100 -4.923 1.00 0.00 C ATOM 123 CG PRO A 133 -0.263 -10.495 -4.816 1.00 0.00 C ATOM 124 CD PRO A 133 -0.985 -9.297 -4.264 1.00 0.00 C ATOM 0 HA PRO A 133 1.814 -9.616 -2.871 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.378 -9.619 -5.879 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.826 -10.967 -4.853 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.663 -10.777 -5.790 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.382 -11.358 -4.161 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.396 -8.674 -5.059 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.818 -9.589 -3.625 1.00 0.00 H new ATOM 132 N ALA A 134 1.954 -7.088 -4.926 1.00 0.00 N ATOM 133 CA ALA A 134 2.818 -5.996 -5.350 1.00 0.00 C ATOM 134 C ALA A 134 3.107 -5.053 -4.190 1.00 0.00 C ATOM 135 O ALA A 134 4.213 -4.526 -4.066 1.00 0.00 O ATOM 136 CB ALA A 134 2.188 -5.238 -6.508 1.00 0.00 C ATOM 0 H ALA A 134 1.001 -7.038 -5.286 1.00 0.00 H new ATOM 0 HA ALA A 134 3.764 -6.421 -5.687 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.847 -4.425 -6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.037 -5.916 -7.348 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.228 -4.828 -6.195 1.00 0.00 H new ATOM 142 N ILE A 135 2.110 -4.850 -3.334 1.00 0.00 N ATOM 143 CA ILE A 135 2.269 -3.976 -2.179 1.00 0.00 C ATOM 144 C ILE A 135 3.173 -4.614 -1.143 1.00 0.00 C ATOM 145 O ILE A 135 3.880 -3.920 -0.422 1.00 0.00 O ATOM 146 CB ILE A 135 0.926 -3.647 -1.510 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.105 -3.214 -2.554 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.122 -2.565 -0.460 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.292 -1.966 -3.313 1.00 0.00 C ATOM 0 H ILE A 135 1.188 -5.277 -3.419 1.00 0.00 H new ATOM 0 HA ILE A 135 2.712 -3.053 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 135 0.548 -4.544 -1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.256 -4.028 -3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -1.061 -3.040 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.165 -2.337 0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.824 -2.915 0.297 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.517 -1.666 -0.933 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.485 -1.717 -4.036 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.415 -1.139 -2.614 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.232 -2.142 -3.836 1.00 0.00 H new ATOM 161 N ARG A 136 3.149 -5.938 -1.065 1.00 0.00 N ATOM 162 CA ARG A 136 3.987 -6.639 -0.104 1.00 0.00 C ATOM 163 C ARG A 136 5.453 -6.458 -0.474 1.00 0.00 C ATOM 164 O ARG A 136 6.300 -6.198 0.386 1.00 0.00 O ATOM 165 CB ARG A 136 3.630 -8.126 -0.061 1.00 0.00 C ATOM 166 CG ARG A 136 3.975 -8.797 1.258 1.00 0.00 C ATOM 167 CD ARG A 136 5.355 -9.435 1.217 1.00 0.00 C ATOM 168 NE ARG A 136 6.298 -8.755 2.102 1.00 0.00 N ATOM 169 CZ ARG A 136 6.346 -8.942 3.419 1.00 0.00 C ATOM 170 NH1 ARG A 136 5.506 -9.785 4.008 1.00 0.00 N ATOM 171 NH2 ARG A 136 7.237 -8.285 4.150 1.00 0.00 N ATOM 0 H ARG A 136 2.567 -6.540 -1.647 1.00 0.00 H new ATOM 0 HA ARG A 136 3.813 -6.219 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.562 -8.240 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.152 -8.640 -0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 136 3.937 -8.062 2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.228 -9.558 1.486 1.00 0.00 H new ATOM 0 HD2 ARG A 136 5.279 -10.483 1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 136 5.735 -9.412 0.196 1.00 0.00 H new ATOM 0 HE ARG A 136 6.958 -8.098 1.686 1.00 0.00 H new ATOM 0 HH11 ARG A 136 4.819 -10.293 3.451 1.00 0.00 H new ATOM 0 HH12 ARG A 136 5.547 -9.924 5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 136 7.885 -7.637 3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 136 7.274 -8.428 5.159 1.00 0.00 H new ATOM 185 N ARG A 137 5.744 -6.564 -1.768 1.00 0.00 N ATOM 186 CA ARG A 137 7.103 -6.383 -2.254 1.00 0.00 C ATOM 187 C ARG A 137 7.517 -4.933 -2.067 1.00 0.00 C ATOM 188 O ARG A 137 8.598 -4.641 -1.558 1.00 0.00 O ATOM 189 CB ARG A 137 7.203 -6.779 -3.729 1.00 0.00 C ATOM 190 CG ARG A 137 8.020 -8.039 -3.964 1.00 0.00 C ATOM 191 CD ARG A 137 7.974 -8.468 -5.422 1.00 0.00 C ATOM 192 NE ARG A 137 9.091 -7.919 -6.189 1.00 0.00 N ATOM 193 CZ ARG A 137 9.106 -7.834 -7.517 1.00 0.00 C ATOM 194 NH1 ARG A 137 8.071 -8.260 -8.229 1.00 0.00 N ATOM 195 NH2 ARG A 137 10.161 -7.320 -8.135 1.00 0.00 N ATOM 0 H ARG A 137 5.058 -6.773 -2.494 1.00 0.00 H new ATOM 0 HA ARG A 137 7.774 -7.026 -1.684 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.199 -6.927 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.649 -5.957 -4.288 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.054 -7.864 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.640 -8.843 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.994 -9.556 -5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.034 -8.142 -5.867 1.00 0.00 H new ATOM 0 HE ARG A 137 9.906 -7.582 -5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 137 7.257 -8.656 -7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 137 8.089 -8.192 -9.247 1.00 0.00 H new ATOM 0 HH21 ARG A 137 10.959 -6.991 -7.592 1.00 0.00 H new ATOM 0 HH22 ARG A 137 10.174 -7.254 -9.153 1.00 0.00 H new ATOM 209 N LEU A 138 6.630 -4.030 -2.464 1.00 0.00 N ATOM 210 CA LEU A 138 6.875 -2.602 -2.328 1.00 0.00 C ATOM 211 C LEU A 138 7.069 -2.239 -0.864 1.00 0.00 C ATOM 212 O LEU A 138 7.933 -1.444 -0.518 1.00 0.00 O ATOM 213 CB LEU A 138 5.704 -1.805 -2.908 1.00 0.00 C ATOM 214 CG LEU A 138 5.873 -1.366 -4.364 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.661 -1.769 -5.190 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.099 0.137 -4.447 1.00 0.00 C ATOM 0 H LEU A 138 5.731 -4.264 -2.885 1.00 0.00 H new ATOM 0 HA LEU A 138 7.781 -2.352 -2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.800 -2.409 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.549 -0.918 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 138 6.749 -1.869 -4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.801 -1.448 -6.222 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.544 -2.852 -5.160 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.768 -1.296 -4.781 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.217 0.430 -5.490 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.243 0.658 -4.018 1.00 0.00 H new ATOM 0 HD23 LEU A 138 6.999 0.401 -3.892 1.00 0.00 H new ATOM 228 N LEU A 139 6.251 -2.837 -0.012 1.00 0.00 N ATOM 229 CA LEU A 139 6.315 -2.590 1.421 1.00 0.00 C ATOM 230 C LEU A 139 7.689 -2.953 1.967 1.00 0.00 C ATOM 231 O LEU A 139 8.259 -2.221 2.776 1.00 0.00 O ATOM 232 CB LEU A 139 5.231 -3.398 2.145 1.00 0.00 C ATOM 233 CG LEU A 139 3.884 -2.694 2.330 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.040 -3.422 3.366 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.073 -1.237 2.729 1.00 0.00 C ATOM 0 H LEU A 139 5.529 -3.502 -0.291 1.00 0.00 H new ATOM 0 HA LEU A 139 6.143 -1.528 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.063 -4.322 1.592 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.610 -3.679 3.127 1.00 0.00 H new ATOM 0 HG LEU A 139 3.361 -2.716 1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.086 -2.908 3.485 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.862 -4.446 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.566 -3.435 4.320 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.099 -0.764 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.623 -1.185 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.633 -0.717 1.952 1.00 0.00 H new ATOM 247 N ALA A 140 8.211 -4.091 1.523 1.00 0.00 N ATOM 248 CA ALA A 140 9.519 -4.556 1.969 1.00 0.00 C ATOM 249 C ALA A 140 10.649 -3.709 1.390 1.00 0.00 C ATOM 250 O ALA A 140 11.565 -3.309 2.108 1.00 0.00 O ATOM 251 CB ALA A 140 9.712 -6.020 1.604 1.00 0.00 C ATOM 0 H ALA A 140 7.749 -4.708 0.855 1.00 0.00 H new ATOM 0 HA ALA A 140 9.554 -4.452 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.693 -6.353 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.939 -6.620 2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.643 -6.138 0.523 1.00 0.00 H new ATOM 257 N GLU A 141 10.582 -3.445 0.092 1.00 0.00 N ATOM 258 CA GLU A 141 11.606 -2.649 -0.580 1.00 0.00 C ATOM 259 C GLU A 141 11.500 -1.185 -0.180 1.00 0.00 C ATOM 260 O GLU A 141 12.502 -0.527 0.097 1.00 0.00 O ATOM 261 CB GLU A 141 11.484 -2.774 -2.101 1.00 0.00 C ATOM 262 CG GLU A 141 11.060 -4.154 -2.576 1.00 0.00 C ATOM 263 CD GLU A 141 12.054 -4.773 -3.539 1.00 0.00 C ATOM 264 OE1 GLU A 141 13.269 -4.718 -3.255 1.00 0.00 O ATOM 265 OE2 GLU A 141 11.618 -5.314 -4.576 1.00 0.00 O ATOM 0 H GLU A 141 9.831 -3.769 -0.518 1.00 0.00 H new ATOM 0 HA GLU A 141 12.578 -3.033 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.762 -2.040 -2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.443 -2.524 -2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.940 -4.809 -1.713 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.086 -4.083 -3.061 1.00 0.00 H new ATOM 272 N TRP A 142 10.272 -0.687 -0.154 1.00 0.00 N ATOM 273 CA TRP A 142 10.012 0.701 0.209 1.00 0.00 C ATOM 274 C TRP A 142 9.937 0.869 1.726 1.00 0.00 C ATOM 275 O TRP A 142 9.947 1.990 2.234 1.00 0.00 O ATOM 276 CB TRP A 142 8.707 1.181 -0.437 1.00 0.00 C ATOM 277 CG TRP A 142 8.743 1.158 -1.935 1.00 0.00 C ATOM 278 CD1 TRP A 142 8.907 0.065 -2.736 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.612 2.282 -2.811 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.888 0.442 -4.057 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.707 1.797 -4.129 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.423 3.651 -2.608 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.619 2.635 -5.238 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.336 4.482 -3.709 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.433 3.971 -5.010 1.00 0.00 C ATOM 0 H TRP A 142 9.436 -1.225 -0.381 1.00 0.00 H new ATOM 0 HA TRP A 142 10.839 1.307 -0.160 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.886 0.553 -0.091 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.496 2.196 -0.101 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.033 -0.948 -2.383 1.00 0.00 H new ATOM 0 HE1 TRP A 142 8.992 -0.186 -4.854 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.346 4.053 -1.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.695 2.244 -6.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.191 5.542 -3.564 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.359 4.646 -5.850 1.00 0.00 H new ATOM 296 N ASN A 143 9.864 -0.249 2.449 1.00 0.00 N ATOM 297 CA ASN A 143 9.791 -0.213 3.906 1.00 0.00 C ATOM 298 C ASN A 143 8.636 0.668 4.374 1.00 0.00 C ATOM 299 O ASN A 143 8.824 1.585 5.174 1.00 0.00 O ATOM 300 CB ASN A 143 11.110 0.299 4.489 1.00 0.00 C ATOM 301 CG ASN A 143 11.424 -0.320 5.838 1.00 0.00 C ATOM 302 OD1 ASN A 143 10.563 -0.400 6.713 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.665 -0.760 6.011 1.00 0.00 N ATOM 0 H ASN A 143 9.854 -1.187 2.049 1.00 0.00 H new ATOM 0 HA ASN A 143 9.613 -1.228 4.262 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.921 0.080 3.794 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.062 1.383 4.592 1.00 0.00 H new ATOM 0 HD21 ASN A 143 12.936 -1.185 6.898 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.347 -0.673 5.257 1.00 0.00 H new ATOM 310 N LEU A 144 7.441 0.386 3.867 1.00 0.00 N ATOM 311 CA LEU A 144 6.257 1.154 4.232 1.00 0.00 C ATOM 312 C LEU A 144 5.396 0.386 5.229 1.00 0.00 C ATOM 313 O LEU A 144 5.496 -0.837 5.338 1.00 0.00 O ATOM 314 CB LEU A 144 5.434 1.493 2.986 1.00 0.00 C ATOM 315 CG LEU A 144 5.792 2.818 2.310 1.00 0.00 C ATOM 316 CD1 LEU A 144 4.863 3.083 1.135 1.00 0.00 C ATOM 317 CD2 LEU A 144 5.727 3.962 3.310 1.00 0.00 C ATOM 0 H LEU A 144 7.267 -0.368 3.203 1.00 0.00 H new ATOM 0 HA LEU A 144 6.589 2.080 4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.555 0.689 2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.380 1.517 3.262 1.00 0.00 H new ATOM 0 HG LEU A 144 6.813 2.749 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.131 4.029 0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 144 4.958 2.277 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 144 3.833 3.133 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 144 5.985 4.896 2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 144 4.718 4.034 3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.432 3.777 4.121 1.00 0.00 H new ATOM 329 N ASP A 145 4.550 1.109 5.955 1.00 0.00 N ATOM 330 CA ASP A 145 3.670 0.495 6.942 1.00 0.00 C ATOM 331 C ASP A 145 2.213 0.604 6.506 1.00 0.00 C ATOM 332 O ASP A 145 1.651 1.697 6.455 1.00 0.00 O ATOM 333 CB ASP A 145 3.857 1.157 8.308 1.00 0.00 C ATOM 334 CG ASP A 145 3.176 0.388 9.422 1.00 0.00 C ATOM 335 OD1 ASP A 145 2.449 1.018 10.220 1.00 0.00 O ATOM 336 OD2 ASP A 145 3.367 -0.843 9.498 1.00 0.00 O ATOM 0 H ASP A 145 4.455 2.122 5.878 1.00 0.00 H new ATOM 0 HA ASP A 145 3.932 -0.560 7.022 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.922 1.240 8.526 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.459 2.171 8.275 1.00 0.00 H new ATOM 341 N ALA A 146 1.607 -0.537 6.192 1.00 0.00 N ATOM 342 CA ALA A 146 0.215 -0.568 5.757 1.00 0.00 C ATOM 343 C ALA A 146 -0.701 0.079 6.789 1.00 0.00 C ATOM 344 O ALA A 146 -1.668 0.757 6.439 1.00 0.00 O ATOM 345 CB ALA A 146 -0.221 -2.000 5.488 1.00 0.00 C ATOM 0 H ALA A 146 2.058 -1.451 6.231 1.00 0.00 H new ATOM 0 HA ALA A 146 0.138 0.006 4.833 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.262 -2.009 5.164 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.406 -2.431 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.120 -2.589 6.400 1.00 0.00 H new ATOM 351 N SER A 147 -0.390 -0.135 8.062 1.00 0.00 N ATOM 352 CA SER A 147 -1.184 0.426 9.149 1.00 0.00 C ATOM 353 C SER A 147 -1.142 1.951 9.126 1.00 0.00 C ATOM 354 O SER A 147 -2.090 2.614 9.545 1.00 0.00 O ATOM 355 CB SER A 147 -0.677 -0.090 10.497 1.00 0.00 C ATOM 356 OG SER A 147 -1.102 -1.421 10.726 1.00 0.00 O ATOM 0 H SER A 147 0.407 -0.693 8.367 1.00 0.00 H new ATOM 0 HA SER A 147 -2.218 0.108 9.011 1.00 0.00 H new ATOM 0 HB2 SER A 147 0.412 -0.043 10.522 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.042 0.554 11.297 1.00 0.00 H new ATOM 0 HG SER A 147 -0.764 -1.728 11.593 1.00 0.00 H new ATOM 362 N ALA A 148 -0.036 2.502 8.636 1.00 0.00 N ATOM 363 CA ALA A 148 0.129 3.948 8.560 1.00 0.00 C ATOM 364 C ALA A 148 -0.261 4.486 7.185 1.00 0.00 C ATOM 365 O ALA A 148 0.088 5.612 6.829 1.00 0.00 O ATOM 366 CB ALA A 148 1.564 4.332 8.890 1.00 0.00 C ATOM 0 H ALA A 148 0.759 1.968 8.286 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.539 4.399 9.294 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.674 5.415 8.830 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.807 3.998 9.899 1.00 0.00 H new ATOM 0 HB3 ALA A 148 2.240 3.858 8.178 1.00 0.00 H new ATOM 372 N ILE A 149 -0.985 3.679 6.414 1.00 0.00 N ATOM 373 CA ILE A 149 -1.418 4.085 5.081 1.00 0.00 C ATOM 374 C ILE A 149 -2.886 3.740 4.852 1.00 0.00 C ATOM 375 O ILE A 149 -3.324 2.625 5.135 1.00 0.00 O ATOM 376 CB ILE A 149 -0.567 3.415 3.985 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.922 3.624 4.263 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.935 3.967 2.615 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.815 2.632 3.551 1.00 0.00 C ATOM 0 H ILE A 149 -1.283 2.743 6.689 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.288 5.166 5.021 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.773 2.345 3.993 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.201 4.634 3.961 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.096 3.552 5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.325 3.483 1.852 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.988 3.771 2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.755 5.042 2.596 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.857 2.840 3.794 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.563 1.621 3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.670 2.719 2.474 1.00 0.00 H new ATOM 495 N LEU A 158 -5.018 -1.124 -0.106 1.00 0.00 N ATOM 496 CA LEU A 158 -4.515 -0.069 -0.979 1.00 0.00 C ATOM 497 C LEU A 158 -3.779 -0.661 -2.177 1.00 0.00 C ATOM 498 O LEU A 158 -3.086 -1.672 -2.059 1.00 0.00 O ATOM 499 CB LEU A 158 -3.611 0.897 -0.194 1.00 0.00 C ATOM 500 CG LEU A 158 -2.106 0.604 -0.231 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.312 1.888 -0.045 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.738 -0.407 0.841 1.00 0.00 C ATOM 0 HA LEU A 158 -5.365 0.498 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.773 1.904 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.934 0.897 0.847 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.858 0.182 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.246 1.664 -0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.557 2.587 -0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.563 2.335 0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.667 -0.605 0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.998 -0.009 1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.285 -1.334 0.670 1.00 0.00 H new ATOM 514 N THR A 159 -3.943 -0.026 -3.332 1.00 0.00 N ATOM 515 CA THR A 159 -3.305 -0.485 -4.561 1.00 0.00 C ATOM 516 C THR A 159 -2.041 0.317 -4.847 1.00 0.00 C ATOM 517 O THR A 159 -1.708 1.246 -4.112 1.00 0.00 O ATOM 518 CB THR A 159 -4.276 -0.371 -5.735 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.335 0.960 -6.214 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.685 -0.796 -5.382 1.00 0.00 C ATOM 0 H THR A 159 -4.515 0.811 -3.443 1.00 0.00 H new ATOM 0 HA THR A 159 -3.027 -1.531 -4.431 1.00 0.00 H new ATOM 0 HB THR A 159 -3.888 -1.044 -6.499 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.961 1.009 -6.966 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.326 -0.692 -6.257 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.681 -1.836 -5.057 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.064 -0.166 -4.577 1.00 0.00 H new ATOM 528 N ARG A 160 -1.339 -0.048 -5.916 1.00 0.00 N ATOM 529 CA ARG A 160 -0.106 0.637 -6.290 1.00 0.00 C ATOM 530 C ARG A 160 -0.357 2.130 -6.472 1.00 0.00 C ATOM 531 O ARG A 160 0.532 2.950 -6.243 1.00 0.00 O ATOM 532 CB ARG A 160 0.460 0.041 -7.581 1.00 0.00 C ATOM 533 CG ARG A 160 1.780 0.661 -8.009 1.00 0.00 C ATOM 534 CD ARG A 160 2.634 -0.327 -8.788 1.00 0.00 C ATOM 535 NE ARG A 160 2.576 -0.085 -10.229 1.00 0.00 N ATOM 536 CZ ARG A 160 3.479 -0.542 -11.095 1.00 0.00 C ATOM 537 NH1 ARG A 160 4.507 -1.266 -10.671 1.00 0.00 N ATOM 538 NH2 ARG A 160 3.350 -0.276 -12.387 1.00 0.00 N ATOM 0 H ARG A 160 -1.602 -0.813 -6.537 1.00 0.00 H new ATOM 0 HA ARG A 160 0.620 0.501 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.599 -1.032 -7.446 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.269 0.170 -8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.588 1.541 -8.623 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.326 1.000 -7.129 1.00 0.00 H new ATOM 0 HD2 ARG A 160 3.668 -0.257 -8.450 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.297 -1.342 -8.577 1.00 0.00 H new ATOM 0 HE ARG A 160 1.798 0.466 -10.592 1.00 0.00 H new ATOM 0 HH11 ARG A 160 4.608 -1.475 -9.678 1.00 0.00 H new ATOM 0 HH12 ARG A 160 5.196 -1.614 -11.338 1.00 0.00 H new ATOM 0 HH21 ARG A 160 2.560 0.278 -12.717 1.00 0.00 H new ATOM 0 HH22 ARG A 160 4.041 -0.625 -13.051 1.00 0.00 H new ATOM 552 N GLU A 161 -1.578 2.478 -6.864 1.00 0.00 N ATOM 553 CA GLU A 161 -1.946 3.875 -7.052 1.00 0.00 C ATOM 554 C GLU A 161 -2.121 4.560 -5.700 1.00 0.00 C ATOM 555 O GLU A 161 -1.815 5.744 -5.542 1.00 0.00 O ATOM 556 CB GLU A 161 -3.235 3.982 -7.868 1.00 0.00 C ATOM 557 CG GLU A 161 -3.219 5.112 -8.885 1.00 0.00 C ATOM 558 CD GLU A 161 -4.460 5.131 -9.756 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.478 5.715 -9.326 1.00 0.00 O ATOM 560 OE2 GLU A 161 -4.415 4.561 -10.866 1.00 0.00 O ATOM 0 H GLU A 161 -2.327 1.813 -7.057 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.146 4.374 -7.599 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.406 3.039 -8.388 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.075 4.128 -7.188 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -3.132 6.065 -8.363 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.337 5.014 -9.518 1.00 0.00 H new ATOM 567 N ASP A 162 -2.609 3.801 -4.725 1.00 0.00 N ATOM 568 CA ASP A 162 -2.818 4.327 -3.383 1.00 0.00 C ATOM 569 C ASP A 162 -1.484 4.522 -2.677 1.00 0.00 C ATOM 570 O ASP A 162 -1.292 5.490 -1.939 1.00 0.00 O ATOM 571 CB ASP A 162 -3.710 3.383 -2.574 1.00 0.00 C ATOM 572 CG ASP A 162 -5.077 3.199 -3.203 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.475 4.054 -4.022 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.750 2.198 -2.878 1.00 0.00 O ATOM 0 H ASP A 162 -2.867 2.821 -4.840 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.315 5.294 -3.464 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.221 2.413 -2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.828 3.775 -1.564 1.00 0.00 H new ATOM 579 N VAL A 163 -0.557 3.600 -2.916 1.00 0.00 N ATOM 580 CA VAL A 163 0.765 3.684 -2.307 1.00 0.00 C ATOM 581 C VAL A 163 1.586 4.775 -2.976 1.00 0.00 C ATOM 582 O VAL A 163 2.241 5.563 -2.302 1.00 0.00 O ATOM 583 CB VAL A 163 1.552 2.351 -2.374 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.222 2.064 -1.041 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.655 1.191 -2.764 1.00 0.00 C ATOM 0 H VAL A 163 -0.695 2.792 -3.523 1.00 0.00 H new ATOM 0 HA VAL A 163 0.600 3.918 -1.255 1.00 0.00 H new ATOM 0 HB VAL A 163 2.316 2.459 -3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.771 1.124 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 163 2.913 2.872 -0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.464 1.990 -0.261 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.242 0.273 -2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.141 1.083 -2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.219 1.382 -3.744 1.00 0.00 H new ATOM 595 N GLU A 164 1.538 4.831 -4.305 1.00 0.00 N ATOM 596 CA GLU A 164 2.278 5.849 -5.039 1.00 0.00 C ATOM 597 C GLU A 164 1.806 7.237 -4.619 1.00 0.00 C ATOM 598 O GLU A 164 2.610 8.147 -4.426 1.00 0.00 O ATOM 599 CB GLU A 164 2.118 5.655 -6.553 1.00 0.00 C ATOM 600 CG GLU A 164 0.807 6.184 -7.109 1.00 0.00 C ATOM 601 CD GLU A 164 0.720 6.057 -8.618 1.00 0.00 C ATOM 602 OE1 GLU A 164 0.844 7.090 -9.309 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.528 4.924 -9.107 1.00 0.00 O ATOM 0 H GLU A 164 1.000 4.190 -4.888 1.00 0.00 H new ATOM 0 HA GLU A 164 3.337 5.751 -4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.944 6.153 -7.062 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.196 4.592 -6.783 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.022 5.641 -6.654 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.694 7.231 -6.829 1.00 0.00 H new ATOM 610 N LYS A 165 0.494 7.380 -4.459 1.00 0.00 N ATOM 611 CA LYS A 165 -0.086 8.647 -4.035 1.00 0.00 C ATOM 612 C LYS A 165 0.369 8.976 -2.620 1.00 0.00 C ATOM 613 O LYS A 165 0.707 10.118 -2.311 1.00 0.00 O ATOM 614 CB LYS A 165 -1.615 8.584 -4.097 1.00 0.00 C ATOM 615 CG LYS A 165 -2.195 9.138 -5.388 1.00 0.00 C ATOM 616 CD LYS A 165 -2.731 10.550 -5.201 1.00 0.00 C ATOM 617 CE LYS A 165 -4.248 10.598 -5.321 1.00 0.00 C ATOM 618 NZ LYS A 165 -4.887 11.134 -4.088 1.00 0.00 N ATOM 0 H LYS A 165 -0.185 6.635 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 165 0.254 9.432 -4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.933 7.548 -3.981 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -2.028 9.140 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.427 9.139 -6.161 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -2.997 8.487 -5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.431 10.926 -4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -2.286 11.210 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -4.525 11.219 -6.173 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -4.628 9.596 -5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.920 11.150 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.644 10.527 -3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.544 12.100 -3.911 1.00 0.00 H new ATOM 632 N HIS A 166 0.392 7.954 -1.770 1.00 0.00 N ATOM 633 CA HIS A 166 0.823 8.109 -0.387 1.00 0.00 C ATOM 634 C HIS A 166 2.330 8.327 -0.329 1.00 0.00 C ATOM 635 O HIS A 166 2.834 9.082 0.503 1.00 0.00 O ATOM 636 CB HIS A 166 0.447 6.866 0.425 1.00 0.00 C ATOM 637 CG HIS A 166 0.921 6.910 1.846 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.152 7.401 2.881 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.093 6.523 2.401 1.00 0.00 C ATOM 640 CE1 HIS A 166 0.832 7.315 4.010 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.012 6.785 3.747 1.00 0.00 N ATOM 0 H HIS A 166 0.115 7.004 -2.018 1.00 0.00 H new ATOM 0 HA HIS A 166 0.321 8.977 0.040 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.637 6.751 0.416 1.00 0.00 H new ATOM 0 HB3 HIS A 166 0.865 5.985 -0.061 1.00 0.00 H new ATOM 0 HD2 HIS A 166 2.935 6.089 1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 166 0.482 7.626 4.983 1.00 0.00 H new ATOM 0 HE2 HIS A 166 2.745 6.600 4.432 1.00 0.00 H new ATOM 650 N LEU A 167 3.039 7.653 -1.226 1.00 0.00 N ATOM 651 CA LEU A 167 4.488 7.753 -1.303 1.00 0.00 C ATOM 652 C LEU A 167 4.917 9.191 -1.573 1.00 0.00 C ATOM 653 O LEU A 167 5.992 9.620 -1.153 1.00 0.00 O ATOM 654 CB LEU A 167 5.017 6.830 -2.404 1.00 0.00 C ATOM 655 CG LEU A 167 5.116 5.349 -2.023 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.382 4.499 -3.255 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.207 5.141 -0.983 1.00 0.00 C ATOM 0 H LEU A 167 2.627 7.025 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 167 4.907 7.445 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.369 6.922 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.005 7.178 -2.704 1.00 0.00 H new ATOM 0 HG LEU A 167 4.165 5.038 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.449 3.450 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.568 4.627 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.320 4.809 -3.716 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.265 4.084 -0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.164 5.468 -1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 167 5.975 5.722 -0.091 1.00 0.00 H new ATOM 669 N ALA A 168 4.065 9.933 -2.274 1.00 0.00 N ATOM 670 CA ALA A 168 4.351 11.325 -2.598 1.00 0.00 C ATOM 671 C ALA A 168 4.007 12.238 -1.427 1.00 0.00 C ATOM 672 O ALA A 168 4.659 13.260 -1.213 1.00 0.00 O ATOM 673 CB ALA A 168 3.583 11.746 -3.841 1.00 0.00 C ATOM 0 H ALA A 168 3.171 9.593 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 168 5.419 11.416 -2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 168 3.806 12.788 -4.071 1.00 0.00 H new ATOM 0 HB2 ALA A 168 3.878 11.117 -4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.513 11.635 -3.663 1.00 0.00 H new