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= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -64:sc= -2.58 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -3.47 X(o=-3.5,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.139 -5.704 1.564 1.00 0.00 N ATOM 89 CA LEU A 131 -2.193 -5.442 0.484 1.00 0.00 C ATOM 90 C LEU A 131 -2.147 -6.599 -0.506 1.00 0.00 C ATOM 91 O LEU A 131 -2.669 -7.682 -0.242 1.00 0.00 O ATOM 92 CB LEU A 131 -0.790 -5.209 1.047 1.00 0.00 C ATOM 93 CG LEU A 131 -0.647 -4.027 2.007 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.424 -2.819 1.503 1.00 0.00 C ATOM 95 CD2 LEU A 131 -1.105 -4.419 3.405 1.00 0.00 C ATOM 0 HA LEU A 131 -2.533 -4.547 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.472 -6.114 1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.104 -5.061 0.213 1.00 0.00 H new ATOM 0 HG LEU A 131 0.407 -3.751 2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.306 -1.992 2.204 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -1.043 -2.523 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.480 -3.075 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.997 -3.567 4.076 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -2.151 -4.725 3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 131 -0.496 -5.247 3.769 1.00 0.00 H new ATOM 107 N SER A 132 -1.501 -6.360 -1.641 1.00 0.00 N ATOM 108 CA SER A 132 -1.358 -7.377 -2.674 1.00 0.00 C ATOM 109 C SER A 132 0.096 -7.832 -2.759 1.00 0.00 C ATOM 110 O SER A 132 0.980 -7.213 -2.167 1.00 0.00 O ATOM 111 CB SER A 132 -1.820 -6.832 -4.027 1.00 0.00 C ATOM 112 OG SER A 132 -2.881 -5.906 -3.870 1.00 0.00 O ATOM 0 H SER A 132 -1.066 -5.466 -1.869 1.00 0.00 H new ATOM 0 HA SER A 132 -1.983 -8.231 -2.413 1.00 0.00 H new ATOM 0 HB2 SER A 132 -0.984 -6.349 -4.532 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.144 -7.656 -4.663 1.00 0.00 H new ATOM 0 HG SER A 132 -3.156 -5.572 -4.749 1.00 0.00 H new ATOM 118 N PRO A 133 0.369 -8.921 -3.494 1.00 0.00 N ATOM 119 CA PRO A 133 1.730 -9.444 -3.640 1.00 0.00 C ATOM 120 C PRO A 133 2.721 -8.368 -4.066 1.00 0.00 C ATOM 121 O PRO A 133 3.869 -8.359 -3.624 1.00 0.00 O ATOM 122 CB PRO A 133 1.587 -10.511 -4.728 1.00 0.00 C ATOM 123 CG PRO A 133 0.164 -10.944 -4.649 1.00 0.00 C ATOM 124 CD PRO A 133 -0.619 -9.728 -4.235 1.00 0.00 C ATOM 0 HA PRO A 133 2.123 -9.830 -2.699 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.824 -10.107 -5.712 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.265 -11.346 -4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.182 -11.322 -5.611 1.00 0.00 H new ATOM 0 HG3 PRO A 133 0.042 -11.751 -3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.011 -9.190 -5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.472 -9.993 -3.610 1.00 0.00 H new ATOM 132 N ALA A 134 2.269 -7.457 -4.921 1.00 0.00 N ATOM 133 CA ALA A 134 3.120 -6.376 -5.395 1.00 0.00 C ATOM 134 C ALA A 134 3.371 -5.363 -4.284 1.00 0.00 C ATOM 135 O ALA A 134 4.491 -4.884 -4.109 1.00 0.00 O ATOM 136 CB ALA A 134 2.496 -5.698 -6.605 1.00 0.00 C ATOM 0 H ALA A 134 1.321 -7.447 -5.298 1.00 0.00 H new ATOM 0 HA ALA A 134 4.079 -6.800 -5.694 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.146 -4.892 -6.946 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.371 -6.427 -7.406 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.524 -5.289 -6.331 1.00 0.00 H new ATOM 142 N ILE A 135 2.322 -5.048 -3.531 1.00 0.00 N ATOM 143 CA ILE A 135 2.437 -4.101 -2.431 1.00 0.00 C ATOM 144 C ILE A 135 3.273 -4.684 -1.307 1.00 0.00 C ATOM 145 O ILE A 135 3.957 -3.956 -0.597 1.00 0.00 O ATOM 146 CB ILE A 135 1.065 -3.706 -1.862 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.131 -3.248 -2.984 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.228 -2.615 -0.814 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.599 -1.992 -3.686 1.00 0.00 C ATOM 0 H ILE A 135 1.387 -5.434 -3.663 1.00 0.00 H new ATOM 0 HA ILE A 135 2.918 -3.212 -2.838 1.00 0.00 H new ATOM 0 HB ILE A 135 0.618 -4.578 -1.386 1.00 0.00 H new ATOM 0 HG12 ILE A 135 0.036 -4.050 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.862 -3.075 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.250 -2.342 -0.417 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.859 -2.980 -0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.692 -1.740 -1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.111 -1.727 -4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.667 -1.177 -2.966 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.579 -2.167 -4.130 1.00 0.00 H new ATOM 161 N ARG A 136 3.217 -6.000 -1.143 1.00 0.00 N ATOM 162 CA ARG A 136 3.987 -6.651 -0.095 1.00 0.00 C ATOM 163 C ARG A 136 5.476 -6.518 -0.396 1.00 0.00 C ATOM 164 O ARG A 136 6.280 -6.218 0.491 1.00 0.00 O ATOM 165 CB ARG A 136 3.597 -8.127 0.025 1.00 0.00 C ATOM 166 CG ARG A 136 3.242 -8.547 1.442 1.00 0.00 C ATOM 167 CD ARG A 136 2.991 -10.046 1.537 1.00 0.00 C ATOM 168 NE ARG A 136 4.144 -10.825 1.093 1.00 0.00 N ATOM 169 CZ ARG A 136 4.345 -11.208 -0.167 1.00 0.00 C ATOM 170 NH1 ARG A 136 3.480 -10.877 -1.118 1.00 0.00 N ATOM 171 NH2 ARG A 136 5.419 -11.921 -0.478 1.00 0.00 N ATOM 0 H ARG A 136 2.654 -6.629 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 136 3.769 -6.165 0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.747 -8.324 -0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.422 -8.743 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 136 4.051 -8.270 2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 136 2.354 -8.007 1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 136 2.752 -10.309 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.123 -10.307 0.932 1.00 0.00 H new ATOM 0 HE ARG A 136 4.838 -11.092 1.791 1.00 0.00 H new ATOM 0 HH11 ARG A 136 2.654 -10.325 -0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 136 3.641 -11.174 -2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 136 6.090 -12.175 0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 136 5.574 -12.215 -1.442 1.00 0.00 H new ATOM 185 N ARG A 137 5.833 -6.713 -1.663 1.00 0.00 N ATOM 186 CA ARG A 137 7.219 -6.586 -2.085 1.00 0.00 C ATOM 187 C ARG A 137 7.654 -5.135 -1.961 1.00 0.00 C ATOM 188 O ARG A 137 8.718 -4.834 -1.421 1.00 0.00 O ATOM 189 CB ARG A 137 7.390 -7.074 -3.526 1.00 0.00 C ATOM 190 CG ARG A 137 8.248 -8.322 -3.646 1.00 0.00 C ATOM 191 CD ARG A 137 7.755 -9.235 -4.757 1.00 0.00 C ATOM 192 NE ARG A 137 8.851 -9.959 -5.397 1.00 0.00 N ATOM 193 CZ ARG A 137 8.692 -11.078 -6.100 1.00 0.00 C ATOM 194 NH1 ARG A 137 7.484 -11.604 -6.258 1.00 0.00 N ATOM 195 NH2 ARG A 137 9.743 -11.672 -6.646 1.00 0.00 N ATOM 0 H ARG A 137 5.183 -6.958 -2.410 1.00 0.00 H new ATOM 0 HA ARG A 137 7.845 -7.205 -1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.407 -7.276 -3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.837 -6.277 -4.120 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.282 -8.036 -3.841 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.240 -8.862 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.039 -9.948 -4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.226 -8.644 -5.504 1.00 0.00 H new ATOM 0 HE ARG A 137 9.795 -9.584 -5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 137 6.672 -11.151 -5.840 1.00 0.00 H new ATOM 0 HH12 ARG A 137 7.368 -12.462 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 137 10.674 -11.272 -6.528 1.00 0.00 H new ATOM 0 HH22 ARG A 137 9.621 -12.530 -7.185 1.00 0.00 H new ATOM 209 N LEU A 138 6.803 -4.239 -2.448 1.00 0.00 N ATOM 210 CA LEU A 138 7.072 -2.811 -2.380 1.00 0.00 C ATOM 211 C LEU A 138 7.205 -2.375 -0.928 1.00 0.00 C ATOM 212 O LEU A 138 8.071 -1.582 -0.583 1.00 0.00 O ATOM 213 CB LEU A 138 5.943 -2.025 -3.053 1.00 0.00 C ATOM 214 CG LEU A 138 6.195 -1.648 -4.516 1.00 0.00 C ATOM 215 CD1 LEU A 138 5.033 -2.096 -5.391 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.420 -0.150 -4.653 1.00 0.00 C ATOM 0 H LEU A 138 5.918 -4.479 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 138 8.006 -2.607 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 138 5.028 -2.615 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.768 -1.112 -2.484 1.00 0.00 H new ATOM 0 HG LEU A 138 7.096 -2.161 -4.851 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.230 -1.820 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.920 -3.178 -5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 138 4.116 -1.612 -5.054 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.597 0.097 -5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.539 0.384 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.286 0.144 -4.059 1.00 0.00 H new ATOM 228 N LEU A 139 6.334 -2.912 -0.087 1.00 0.00 N ATOM 229 CA LEU A 139 6.335 -2.592 1.333 1.00 0.00 C ATOM 230 C LEU A 139 7.674 -2.953 1.963 1.00 0.00 C ATOM 231 O LEU A 139 8.219 -2.194 2.765 1.00 0.00 O ATOM 232 CB LEU A 139 5.199 -3.340 2.042 1.00 0.00 C ATOM 233 CG LEU A 139 3.857 -2.608 2.101 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.908 -3.309 3.061 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.046 -1.153 2.507 1.00 0.00 C ATOM 0 H LEU A 139 5.612 -3.576 -0.366 1.00 0.00 H new ATOM 0 HA LEU A 139 6.179 -1.519 1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.049 -4.295 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.516 -3.562 3.061 1.00 0.00 H new ATOM 0 HG LEU A 139 3.419 -2.627 1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.959 -2.774 3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.738 -4.331 2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.346 -3.325 4.059 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.077 -0.656 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.512 -1.108 3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.685 -0.652 1.780 1.00 0.00 H new ATOM 247 N ALA A 140 8.198 -4.118 1.597 1.00 0.00 N ATOM 248 CA ALA A 140 9.474 -4.581 2.129 1.00 0.00 C ATOM 249 C ALA A 140 10.646 -3.779 1.568 1.00 0.00 C ATOM 250 O ALA A 140 11.532 -3.357 2.311 1.00 0.00 O ATOM 251 CB ALA A 140 9.661 -6.063 1.840 1.00 0.00 C ATOM 0 H ALA A 140 7.759 -4.758 0.935 1.00 0.00 H new ATOM 0 HA ALA A 140 9.456 -4.427 3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.618 -6.394 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.855 -6.629 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.644 -6.229 0.763 1.00 0.00 H new ATOM 257 N GLU A 141 10.649 -3.578 0.256 1.00 0.00 N ATOM 258 CA GLU A 141 11.718 -2.830 -0.399 1.00 0.00 C ATOM 259 C GLU A 141 11.616 -1.348 -0.075 1.00 0.00 C ATOM 260 O GLU A 141 12.616 -0.688 0.210 1.00 0.00 O ATOM 261 CB GLU A 141 11.670 -3.025 -1.917 1.00 0.00 C ATOM 262 CG GLU A 141 11.242 -4.418 -2.347 1.00 0.00 C ATOM 263 CD GLU A 141 12.263 -5.092 -3.244 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.616 -4.505 -4.289 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.708 -6.208 -2.902 1.00 0.00 O ATOM 0 H GLU A 141 9.925 -3.921 -0.375 1.00 0.00 H new ATOM 0 HA GLU A 141 12.667 -3.213 -0.023 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.982 -2.296 -2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.656 -2.815 -2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 141 11.079 -5.033 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.289 -4.355 -2.871 1.00 0.00 H new ATOM 272 N TRP A 142 10.397 -0.834 -0.125 1.00 0.00 N ATOM 273 CA TRP A 142 10.142 0.573 0.157 1.00 0.00 C ATOM 274 C TRP A 142 10.009 0.817 1.661 1.00 0.00 C ATOM 275 O TRP A 142 10.011 1.963 2.112 1.00 0.00 O ATOM 276 CB TRP A 142 8.874 1.037 -0.569 1.00 0.00 C ATOM 277 CG TRP A 142 8.987 0.965 -2.061 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.174 -0.155 -2.818 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.925 2.064 -2.978 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.228 0.180 -4.150 1.00 0.00 N ATOM 281 CE2 TRP A 142 9.078 1.536 -4.273 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.753 3.443 -2.828 1.00 0.00 C ATOM 283 CZ2 TRP A 142 9.064 2.339 -5.411 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.739 4.238 -3.959 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.893 3.685 -5.236 1.00 0.00 C ATOM 0 H TRP A 142 9.563 -1.373 -0.360 1.00 0.00 H new ATOM 0 HA TRP A 142 10.991 1.151 -0.207 1.00 0.00 H new ATOM 0 HB2 TRP A 142 8.033 0.424 -0.245 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.651 2.063 -0.277 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.266 -1.158 -2.428 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.359 -0.475 -4.921 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.633 3.879 -1.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 9.184 1.914 -6.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.607 5.305 -3.856 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.876 4.333 -6.099 1.00 0.00 H new ATOM 296 N ASN A 143 9.901 -0.262 2.435 1.00 0.00 N ATOM 297 CA ASN A 143 9.778 -0.154 3.886 1.00 0.00 C ATOM 298 C ASN A 143 8.646 0.794 4.274 1.00 0.00 C ATOM 299 O ASN A 143 8.873 1.815 4.924 1.00 0.00 O ATOM 300 CB ASN A 143 11.096 0.329 4.493 1.00 0.00 C ATOM 301 CG ASN A 143 12.025 -0.817 4.844 1.00 0.00 C ATOM 302 OD1 ASN A 143 13.068 -1.001 4.215 1.00 0.00 O ATOM 303 ND2 ASN A 143 11.651 -1.594 5.853 1.00 0.00 N ATOM 0 H ASN A 143 9.896 -1.219 2.081 1.00 0.00 H new ATOM 0 HA ASN A 143 9.543 -1.143 4.279 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.595 0.995 3.789 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.888 0.912 5.390 1.00 0.00 H new ATOM 0 HD21 ASN A 143 12.236 -2.380 6.135 1.00 0.00 H new ATOM 0 HD22 ASN A 143 10.779 -1.405 6.346 1.00 0.00 H new ATOM 310 N LEU A 144 7.427 0.447 3.877 1.00 0.00 N ATOM 311 CA LEU A 144 6.262 1.268 4.187 1.00 0.00 C ATOM 312 C LEU A 144 5.291 0.512 5.088 1.00 0.00 C ATOM 313 O LEU A 144 5.315 -0.718 5.150 1.00 0.00 O ATOM 314 CB LEU A 144 5.550 1.698 2.903 1.00 0.00 C ATOM 315 CG LEU A 144 6.234 2.825 2.126 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.528 3.061 0.798 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.261 4.100 2.955 1.00 0.00 C ATOM 0 H LEU A 144 7.220 -0.396 3.341 1.00 0.00 H new ATOM 0 HA LEU A 144 6.609 2.157 4.714 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.459 0.831 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.538 2.015 3.156 1.00 0.00 H new ATOM 0 HG LEU A 144 7.262 2.529 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.027 3.866 0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.561 2.149 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.490 3.337 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 144 6.751 4.892 2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.241 4.401 3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.811 3.922 3.879 1.00 0.00 H new ATOM 329 N ASP A 145 4.439 1.254 5.786 1.00 0.00 N ATOM 330 CA ASP A 145 3.459 0.651 6.682 1.00 0.00 C ATOM 331 C ASP A 145 2.050 0.799 6.120 1.00 0.00 C ATOM 332 O ASP A 145 1.520 1.907 6.030 1.00 0.00 O ATOM 333 CB ASP A 145 3.538 1.295 8.068 1.00 0.00 C ATOM 334 CG ASP A 145 2.921 0.425 9.145 1.00 0.00 C ATOM 335 OD1 ASP A 145 2.224 0.973 10.024 1.00 0.00 O ATOM 336 OD2 ASP A 145 3.135 -0.805 9.109 1.00 0.00 O ATOM 0 H ASP A 145 4.407 2.273 5.749 1.00 0.00 H new ATOM 0 HA ASP A 145 3.688 -0.411 6.770 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.581 1.490 8.316 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.029 2.259 8.047 1.00 0.00 H new ATOM 341 N ALA A 146 1.448 -0.322 5.739 1.00 0.00 N ATOM 342 CA ALA A 146 0.100 -0.315 5.184 1.00 0.00 C ATOM 343 C ALA A 146 -0.892 0.310 6.156 1.00 0.00 C ATOM 344 O ALA A 146 -1.750 1.101 5.763 1.00 0.00 O ATOM 345 CB ALA A 146 -0.331 -1.729 4.825 1.00 0.00 C ATOM 0 H ALA A 146 1.872 -1.247 5.804 1.00 0.00 H new ATOM 0 HA ALA A 146 0.112 0.291 4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.339 -1.708 4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.355 -2.142 4.086 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.318 -2.351 5.720 1.00 0.00 H new ATOM 351 N SER A 147 -0.766 -0.049 7.427 1.00 0.00 N ATOM 352 CA SER A 147 -1.648 0.474 8.465 1.00 0.00 C ATOM 353 C SER A 147 -1.642 2.000 8.470 1.00 0.00 C ATOM 354 O SER A 147 -2.635 2.634 8.826 1.00 0.00 O ATOM 355 CB SER A 147 -1.223 -0.056 9.837 1.00 0.00 C ATOM 356 OG SER A 147 -2.164 -0.990 10.336 1.00 0.00 O ATOM 0 H SER A 147 -0.060 -0.702 7.766 1.00 0.00 H new ATOM 0 HA SER A 147 -2.662 0.136 8.250 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.243 -0.527 9.761 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.124 0.774 10.536 1.00 0.00 H new ATOM 0 HG SER A 147 -1.869 -1.315 11.212 1.00 0.00 H new ATOM 362 N ALA A 148 -0.516 2.583 8.071 1.00 0.00 N ATOM 363 CA ALA A 148 -0.381 4.034 8.025 1.00 0.00 C ATOM 364 C ALA A 148 -0.908 4.595 6.709 1.00 0.00 C ATOM 365 O ALA A 148 -1.308 5.758 6.636 1.00 0.00 O ATOM 366 CB ALA A 148 1.073 4.434 8.228 1.00 0.00 C ATOM 0 H ALA A 148 0.316 2.073 7.775 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.979 4.455 8.833 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.160 5.520 8.191 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.417 4.075 9.198 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.685 3.994 7.440 1.00 0.00 H new ATOM 372 N ILE A 149 -0.904 3.765 5.671 1.00 0.00 N ATOM 373 CA ILE A 149 -1.382 4.181 4.359 1.00 0.00 C ATOM 374 C ILE A 149 -2.872 3.895 4.201 1.00 0.00 C ATOM 375 O ILE A 149 -3.323 2.768 4.402 1.00 0.00 O ATOM 376 CB ILE A 149 -0.610 3.469 3.231 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.898 3.603 3.452 1.00 0.00 C ATOM 378 CG2 ILE A 149 -1.004 4.036 1.876 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.713 2.571 2.701 1.00 0.00 C ATOM 0 H ILE A 149 -0.575 2.801 5.714 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.212 5.255 4.284 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.869 2.410 3.248 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.215 4.599 3.144 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.110 3.516 4.518 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.449 3.522 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.073 3.893 1.718 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.772 5.101 1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.773 2.726 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.424 1.572 3.026 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.530 2.671 1.631 1.00 0.00 H new ATOM 495 N LEU A 158 -4.854 -1.082 0.074 1.00 0.00 N ATOM 496 CA LEU A 158 -4.213 0.017 -0.633 1.00 0.00 C ATOM 497 C LEU A 158 -3.585 -0.494 -1.931 1.00 0.00 C ATOM 498 O LEU A 158 -2.922 -1.532 -1.942 1.00 0.00 O ATOM 499 CB LEU A 158 -3.182 0.694 0.292 1.00 0.00 C ATOM 500 CG LEU A 158 -1.725 0.739 -0.194 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.406 2.107 -0.775 1.00 0.00 C ATOM 502 CD2 LEU A 158 -0.771 0.415 0.948 1.00 0.00 C ATOM 0 HA LEU A 158 -4.952 0.769 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.510 1.718 0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.202 0.180 1.253 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.597 -0.011 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.371 2.125 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -2.068 2.308 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.550 2.870 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 158 0.256 0.452 0.585 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -0.900 1.144 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -0.986 -0.583 1.329 1.00 0.00 H new ATOM 514 N THR A 159 -3.815 0.228 -3.024 1.00 0.00 N ATOM 515 CA THR A 159 -3.288 -0.170 -4.327 1.00 0.00 C ATOM 516 C THR A 159 -2.053 0.639 -4.700 1.00 0.00 C ATOM 517 O THR A 159 -1.651 1.542 -3.970 1.00 0.00 O ATOM 518 CB THR A 159 -4.365 -0.009 -5.399 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.550 1.356 -5.723 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.707 -0.569 -4.979 1.00 0.00 C ATOM 0 H THR A 159 -4.361 1.089 -3.034 1.00 0.00 H new ATOM 0 HA THR A 159 -2.995 -1.218 -4.264 1.00 0.00 H new ATOM 0 HB THR A 159 -4.006 -0.571 -6.261 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.883 1.837 -4.936 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.429 -0.424 -5.782 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.607 -1.634 -4.768 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.052 -0.053 -4.083 1.00 0.00 H new ATOM 528 N ARG A 160 -1.458 0.306 -5.847 1.00 0.00 N ATOM 529 CA ARG A 160 -0.256 0.988 -6.321 1.00 0.00 C ATOM 530 C ARG A 160 -0.483 2.491 -6.429 1.00 0.00 C ATOM 531 O ARG A 160 0.440 3.281 -6.234 1.00 0.00 O ATOM 532 CB ARG A 160 0.166 0.429 -7.681 1.00 0.00 C ATOM 533 CG ARG A 160 1.544 0.889 -8.126 1.00 0.00 C ATOM 534 CD ARG A 160 1.989 0.178 -9.395 1.00 0.00 C ATOM 535 NE ARG A 160 2.058 1.088 -10.536 1.00 0.00 N ATOM 536 CZ ARG A 160 2.780 0.854 -11.630 1.00 0.00 C ATOM 537 NH1 ARG A 160 3.491 -0.261 -11.740 1.00 0.00 N ATOM 538 NH2 ARG A 160 2.790 1.737 -12.619 1.00 0.00 N ATOM 0 H ARG A 160 -1.791 -0.434 -6.465 1.00 0.00 H new ATOM 0 HA ARG A 160 0.538 0.812 -5.596 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.152 -0.660 -7.637 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.567 0.727 -8.430 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.531 1.965 -8.297 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.265 0.701 -7.331 1.00 0.00 H new ATOM 0 HD2 ARG A 160 2.967 -0.275 -9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.295 -0.632 -9.619 1.00 0.00 H new ATOM 0 HE ARG A 160 1.521 1.954 -10.492 1.00 0.00 H new ATOM 0 HH11 ARG A 160 3.487 -0.945 -10.984 1.00 0.00 H new ATOM 0 HH12 ARG A 160 4.042 -0.434 -12.581 1.00 0.00 H new ATOM 0 HH21 ARG A 160 2.245 2.595 -12.542 1.00 0.00 H new ATOM 0 HH22 ARG A 160 3.343 1.558 -13.457 1.00 0.00 H new ATOM 552 N GLU A 161 -1.716 2.884 -6.723 1.00 0.00 N ATOM 553 CA GLU A 161 -2.050 4.295 -6.833 1.00 0.00 C ATOM 554 C GLU A 161 -2.107 4.928 -5.447 1.00 0.00 C ATOM 555 O GLU A 161 -1.756 6.096 -5.266 1.00 0.00 O ATOM 556 CB GLU A 161 -3.382 4.486 -7.564 1.00 0.00 C ATOM 557 CG GLU A 161 -4.559 3.801 -6.889 1.00 0.00 C ATOM 558 CD GLU A 161 -5.833 4.622 -6.965 1.00 0.00 C ATOM 559 OE1 GLU A 161 -6.513 4.568 -8.011 1.00 0.00 O ATOM 560 OE2 GLU A 161 -6.149 5.318 -5.977 1.00 0.00 O ATOM 0 H GLU A 161 -2.496 2.248 -6.888 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.272 4.789 -7.415 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.592 5.553 -7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.286 4.104 -8.580 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -4.728 2.831 -7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -4.314 3.612 -5.844 1.00 0.00 H new ATOM 567 N ASP A 162 -2.542 4.144 -4.466 1.00 0.00 N ATOM 568 CA ASP A 162 -2.636 4.624 -3.096 1.00 0.00 C ATOM 569 C ASP A 162 -1.248 4.721 -2.474 1.00 0.00 C ATOM 570 O ASP A 162 -0.979 5.613 -1.666 1.00 0.00 O ATOM 571 CB ASP A 162 -3.526 3.697 -2.267 1.00 0.00 C ATOM 572 CG ASP A 162 -4.988 3.798 -2.655 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.536 4.920 -2.618 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.584 2.755 -2.997 1.00 0.00 O ATOM 0 H ASP A 162 -2.834 3.175 -4.596 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.084 5.618 -3.106 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.190 2.668 -2.393 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.416 3.942 -1.211 1.00 0.00 H new ATOM 579 N VAL A 163 -0.362 3.809 -2.866 1.00 0.00 N ATOM 580 CA VAL A 163 1.001 3.814 -2.345 1.00 0.00 C ATOM 581 C VAL A 163 1.778 4.969 -2.957 1.00 0.00 C ATOM 582 O VAL A 163 2.454 5.712 -2.251 1.00 0.00 O ATOM 583 CB VAL A 163 1.780 2.497 -2.612 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.508 2.048 -1.357 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.879 1.388 -3.116 1.00 0.00 C ATOM 0 H VAL A 163 -0.560 3.065 -3.535 1.00 0.00 H new ATOM 0 HA VAL A 163 0.910 3.920 -1.264 1.00 0.00 H new ATOM 0 HB VAL A 163 2.507 2.709 -3.396 1.00 0.00 H new ATOM 0 HG11 VAL A 163 3.049 1.124 -1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.213 2.820 -1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.786 1.877 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.470 0.489 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 163 0.109 1.180 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.409 1.697 -4.050 1.00 0.00 H new ATOM 595 N GLU A 164 1.667 5.127 -4.277 1.00 0.00 N ATOM 596 CA GLU A 164 2.357 6.209 -4.966 1.00 0.00 C ATOM 597 C GLU A 164 1.905 7.550 -4.405 1.00 0.00 C ATOM 598 O GLU A 164 2.717 8.444 -4.166 1.00 0.00 O ATOM 599 CB GLU A 164 2.104 6.144 -6.474 1.00 0.00 C ATOM 600 CG GLU A 164 0.681 6.490 -6.873 1.00 0.00 C ATOM 601 CD GLU A 164 0.478 6.485 -8.376 1.00 0.00 C ATOM 602 OE1 GLU A 164 0.676 5.420 -8.997 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.120 7.545 -8.930 1.00 0.00 O ATOM 0 H GLU A 164 1.110 4.524 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 164 3.429 6.100 -4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.789 6.827 -6.977 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.337 5.140 -6.829 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.004 5.776 -6.415 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.426 7.474 -6.479 1.00 0.00 H new ATOM 610 N LYS A 165 0.601 7.672 -4.171 1.00 0.00 N ATOM 611 CA LYS A 165 0.043 8.894 -3.608 1.00 0.00 C ATOM 612 C LYS A 165 0.632 9.131 -2.224 1.00 0.00 C ATOM 613 O LYS A 165 0.987 10.255 -1.867 1.00 0.00 O ATOM 614 CB LYS A 165 -1.483 8.799 -3.526 1.00 0.00 C ATOM 615 CG LYS A 165 -2.201 9.565 -4.626 1.00 0.00 C ATOM 616 CD LYS A 165 -2.804 10.859 -4.102 1.00 0.00 C ATOM 617 CE LYS A 165 -4.294 10.714 -3.837 1.00 0.00 C ATOM 618 NZ LYS A 165 -4.660 11.152 -2.462 1.00 0.00 N ATOM 0 H LYS A 165 -0.085 6.942 -4.362 1.00 0.00 H new ATOM 0 HA LYS A 165 0.298 9.733 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.776 7.750 -3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.811 9.178 -2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.501 9.788 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -2.988 8.942 -5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.297 11.151 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -2.638 11.658 -4.825 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -4.851 11.303 -4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -4.588 9.674 -3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.684 11.037 -2.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.148 10.573 -1.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.404 12.152 -2.336 1.00 0.00 H new ATOM 632 N HIS A 166 0.745 8.052 -1.457 1.00 0.00 N ATOM 633 CA HIS A 166 1.307 8.115 -0.114 1.00 0.00 C ATOM 634 C HIS A 166 2.817 8.330 -0.181 1.00 0.00 C ATOM 635 O HIS A 166 3.404 8.987 0.679 1.00 0.00 O ATOM 636 CB HIS A 166 1.000 6.823 0.646 1.00 0.00 C ATOM 637 CG HIS A 166 1.552 6.798 2.037 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.763 6.906 3.163 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.825 6.672 2.483 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.526 6.848 4.240 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.781 6.705 3.855 1.00 0.00 N ATOM 0 H HIS A 166 0.453 7.118 -1.745 1.00 0.00 H new ATOM 0 HA HIS A 166 0.854 8.955 0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.080 6.686 0.691 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.405 5.979 0.088 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.710 6.565 1.873 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.182 6.907 5.262 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.587 6.631 4.476 1.00 0.00 H new ATOM 650 N LEU A 167 3.435 7.762 -1.211 1.00 0.00 N ATOM 651 CA LEU A 167 4.874 7.874 -1.409 1.00 0.00 C ATOM 652 C LEU A 167 5.300 9.334 -1.517 1.00 0.00 C ATOM 653 O LEU A 167 6.344 9.727 -0.997 1.00 0.00 O ATOM 654 CB LEU A 167 5.291 7.113 -2.671 1.00 0.00 C ATOM 655 CG LEU A 167 5.469 5.603 -2.496 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.846 4.956 -3.819 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.524 5.311 -1.440 1.00 0.00 C ATOM 0 H LEU A 167 2.956 7.215 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 167 5.371 7.436 -0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.542 7.287 -3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.229 7.533 -3.035 1.00 0.00 H new ATOM 0 HG LEU A 167 4.522 5.179 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.969 3.882 -3.677 1.00 0.00 H new ATOM 0 HD12 LEU A 167 5.058 5.138 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.782 5.384 -4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.638 4.233 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.475 5.747 -1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.216 5.744 -0.488 1.00 0.00 H new ATOM 669 N ALA A 168 4.485 10.131 -2.196 1.00 0.00 N ATOM 670 CA ALA A 168 4.774 11.549 -2.376 1.00 0.00 C ATOM 671 C ALA A 168 4.314 12.359 -1.169 1.00 0.00 C ATOM 672 O ALA A 168 4.938 13.355 -0.804 1.00 0.00 O ATOM 673 CB ALA A 168 4.113 12.065 -3.645 1.00 0.00 C ATOM 0 H ALA A 168 3.617 9.820 -2.632 1.00 0.00 H new ATOM 0 HA ALA A 168 5.854 11.667 -2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.337 13.125 -3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.494 11.513 -4.504 1.00 0.00 H new ATOM 0 HB3 ALA A 168 3.034 11.928 -3.575 1.00 0.00 H new