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= -1.23 USER MOD Single : A 143 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 147 SER OG : rot 180:sc= -0.731 USER MOD Single : A 159 THR OG1 : rot 180:sc= 0 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -3.35 K(o=-3.4,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.427 -5.399 1.769 1.00 0.00 N ATOM 89 CA LEU A 131 -2.435 -5.169 0.727 1.00 0.00 C ATOM 90 C LEU A 131 -2.477 -6.260 -0.334 1.00 0.00 C ATOM 91 O LEU A 131 -3.088 -7.311 -0.142 1.00 0.00 O ATOM 92 CB LEU A 131 -1.032 -5.111 1.331 1.00 0.00 C ATOM 93 CG LEU A 131 -0.767 -3.921 2.247 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.381 -4.154 3.621 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.727 -3.665 2.362 1.00 0.00 C ATOM 0 HA LEU A 131 -2.674 -4.216 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.858 -6.028 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.305 -5.093 0.519 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.235 -3.038 1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.181 -3.294 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.458 -4.288 3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -0.944 -5.047 4.068 1.00 0.00 H new ATOM 0 HD21 LEU A 131 0.901 -2.813 3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.217 -4.547 2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.137 -3.451 1.375 1.00 0.00 H new ATOM 107 N SER A 132 -1.803 -6.001 -1.447 1.00 0.00 N ATOM 108 CA SER A 132 -1.729 -6.953 -2.545 1.00 0.00 C ATOM 109 C SER A 132 -0.293 -7.441 -2.704 1.00 0.00 C ATOM 110 O SER A 132 0.640 -6.807 -2.210 1.00 0.00 O ATOM 111 CB SER A 132 -2.226 -6.305 -3.843 1.00 0.00 C ATOM 112 OG SER A 132 -1.460 -6.725 -4.960 1.00 0.00 O ATOM 0 H SER A 132 -1.296 -5.132 -1.613 1.00 0.00 H new ATOM 0 HA SER A 132 -2.369 -7.807 -2.324 1.00 0.00 H new ATOM 0 HB2 SER A 132 -3.273 -6.562 -4.001 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.174 -5.220 -3.752 1.00 0.00 H new ATOM 0 HG SER A 132 -1.803 -6.296 -5.772 1.00 0.00 H new ATOM 118 N PRO A 133 -0.085 -8.573 -3.395 1.00 0.00 N ATOM 119 CA PRO A 133 1.251 -9.128 -3.608 1.00 0.00 C ATOM 120 C PRO A 133 2.256 -8.060 -4.025 1.00 0.00 C ATOM 121 O PRO A 133 3.421 -8.102 -3.631 1.00 0.00 O ATOM 122 CB PRO A 133 1.051 -10.160 -4.733 1.00 0.00 C ATOM 123 CG PRO A 133 -0.374 -10.018 -5.174 1.00 0.00 C ATOM 124 CD PRO A 133 -1.116 -9.400 -4.024 1.00 0.00 C ATOM 0 HA PRO A 133 1.659 -9.563 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.736 -9.973 -5.560 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.250 -11.170 -4.376 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.444 -9.391 -6.063 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.798 -10.988 -5.433 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.965 -8.805 -4.361 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.506 -10.154 -3.340 1.00 0.00 H new ATOM 132 N ALA A 134 1.792 -7.096 -4.812 1.00 0.00 N ATOM 133 CA ALA A 134 2.647 -6.010 -5.266 1.00 0.00 C ATOM 134 C ALA A 134 2.968 -5.059 -4.120 1.00 0.00 C ATOM 135 O ALA A 134 4.095 -4.583 -3.992 1.00 0.00 O ATOM 136 CB ALA A 134 1.989 -5.260 -6.414 1.00 0.00 C ATOM 0 H ALA A 134 0.830 -7.046 -5.147 1.00 0.00 H new ATOM 0 HA ALA A 134 3.583 -6.439 -5.624 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.642 -4.451 -6.742 1.00 0.00 H new ATOM 0 HB2 ALA A 134 1.815 -5.945 -7.244 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.038 -4.846 -6.080 1.00 0.00 H new ATOM 142 N ILE A 135 1.970 -4.791 -3.281 1.00 0.00 N ATOM 143 CA ILE A 135 2.155 -3.903 -2.142 1.00 0.00 C ATOM 144 C ILE A 135 3.054 -4.542 -1.099 1.00 0.00 C ATOM 145 O ILE A 135 3.791 -3.852 -0.403 1.00 0.00 O ATOM 146 CB ILE A 135 0.821 -3.528 -1.474 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.189 -3.053 -2.520 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.050 -2.455 -0.421 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.244 -1.802 -3.254 1.00 0.00 C ATOM 0 H ILE A 135 1.029 -5.176 -3.370 1.00 0.00 H new ATOM 0 HA ILE A 135 2.618 -2.997 -2.532 1.00 0.00 H new ATOM 0 HB ILE A 135 0.411 -4.413 -0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.353 -3.851 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -1.145 -2.865 -2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.100 -2.196 0.047 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.737 -2.830 0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.477 -1.569 -0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.520 -1.523 -3.980 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.380 -0.990 -2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.184 -1.991 -3.772 1.00 0.00 H new ATOM 161 N ARG A 136 2.994 -5.864 -0.993 1.00 0.00 N ATOM 162 CA ARG A 136 3.824 -6.571 -0.029 1.00 0.00 C ATOM 163 C ARG A 136 5.289 -6.437 -0.420 1.00 0.00 C ATOM 164 O ARG A 136 6.154 -6.183 0.423 1.00 0.00 O ATOM 165 CB ARG A 136 3.428 -8.047 0.044 1.00 0.00 C ATOM 166 CG ARG A 136 2.061 -8.280 0.668 1.00 0.00 C ATOM 167 CD ARG A 136 1.441 -9.581 0.186 1.00 0.00 C ATOM 168 NE ARG A 136 1.358 -10.576 1.253 1.00 0.00 N ATOM 169 CZ ARG A 136 2.387 -11.318 1.657 1.00 0.00 C ATOM 170 NH1 ARG A 136 3.578 -11.179 1.088 1.00 0.00 N ATOM 171 NH2 ARG A 136 2.225 -12.200 2.634 1.00 0.00 N ATOM 0 H ARG A 136 2.387 -6.461 -1.555 1.00 0.00 H new ATOM 0 HA ARG A 136 3.673 -6.129 0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 136 3.435 -8.467 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.178 -8.588 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 136 2.155 -8.301 1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 136 1.401 -7.448 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 136 0.443 -9.384 -0.205 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.032 -9.981 -0.638 1.00 0.00 H new ATOM 0 HE ARG A 136 0.459 -10.710 1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 136 3.709 -10.501 0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 136 4.363 -11.750 1.402 1.00 0.00 H new ATOM 0 HH21 ARG A 136 1.312 -12.310 3.076 1.00 0.00 H new ATOM 0 HH22 ARG A 136 3.013 -12.769 2.944 1.00 0.00 H new ATOM 185 N ARG A 137 5.557 -6.575 -1.716 1.00 0.00 N ATOM 186 CA ARG A 137 6.912 -6.441 -2.225 1.00 0.00 C ATOM 187 C ARG A 137 7.366 -4.999 -2.082 1.00 0.00 C ATOM 188 O ARG A 137 8.469 -4.723 -1.613 1.00 0.00 O ATOM 189 CB ARG A 137 6.980 -6.879 -3.691 1.00 0.00 C ATOM 190 CG ARG A 137 7.723 -8.187 -3.900 1.00 0.00 C ATOM 191 CD ARG A 137 7.474 -8.753 -5.288 1.00 0.00 C ATOM 192 NE ARG A 137 8.393 -9.844 -5.608 1.00 0.00 N ATOM 193 CZ ARG A 137 8.244 -11.092 -5.168 1.00 0.00 C ATOM 194 NH1 ARG A 137 7.218 -11.412 -4.392 1.00 0.00 N ATOM 195 NH2 ARG A 137 9.126 -12.022 -5.508 1.00 0.00 N ATOM 0 H ARG A 137 4.855 -6.779 -2.427 1.00 0.00 H new ATOM 0 HA ARG A 137 7.575 -7.085 -1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 137 5.966 -6.980 -4.079 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.467 -6.097 -4.273 1.00 0.00 H new ATOM 0 HG2 ARG A 137 8.792 -8.026 -3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.407 -8.911 -3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 137 6.447 -9.113 -5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.582 -7.960 -6.028 1.00 0.00 H new ATOM 0 HE ARG A 137 9.195 -9.637 -6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 137 6.537 -10.700 -4.128 1.00 0.00 H new ATOM 0 HH12 ARG A 137 7.110 -12.370 -4.059 1.00 0.00 H new ATOM 0 HH21 ARG A 137 9.917 -11.781 -6.105 1.00 0.00 H new ATOM 0 HH22 ARG A 137 9.014 -12.979 -5.172 1.00 0.00 H new ATOM 209 N LEU A 138 6.491 -4.080 -2.474 1.00 0.00 N ATOM 210 CA LEU A 138 6.779 -2.658 -2.378 1.00 0.00 C ATOM 211 C LEU A 138 7.026 -2.266 -0.930 1.00 0.00 C ATOM 212 O LEU A 138 7.937 -1.507 -0.627 1.00 0.00 O ATOM 213 CB LEU A 138 5.619 -1.838 -2.947 1.00 0.00 C ATOM 214 CG LEU A 138 5.774 -1.424 -4.413 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.555 -1.842 -5.221 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.001 0.076 -4.526 1.00 0.00 C ATOM 0 H LEU A 138 5.573 -4.298 -2.862 1.00 0.00 H new ATOM 0 HA LEU A 138 7.677 -2.450 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.701 -2.416 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.499 -0.939 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 138 6.647 -1.935 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.685 -1.538 -6.260 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.439 -2.925 -5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.666 -1.363 -4.812 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.109 0.350 -5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.150 0.606 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 138 6.907 0.349 -3.985 1.00 0.00 H new ATOM 228 N LEU A 139 6.204 -2.799 -0.038 1.00 0.00 N ATOM 229 CA LEU A 139 6.328 -2.512 1.384 1.00 0.00 C ATOM 230 C LEU A 139 7.702 -2.922 1.894 1.00 0.00 C ATOM 231 O LEU A 139 8.333 -2.197 2.661 1.00 0.00 O ATOM 232 CB LEU A 139 5.239 -3.250 2.174 1.00 0.00 C ATOM 233 CG LEU A 139 3.935 -2.482 2.415 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.267 -2.969 3.691 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.171 -0.980 2.486 1.00 0.00 C ATOM 0 H LEU A 139 5.442 -3.434 -0.274 1.00 0.00 H new ATOM 0 HA LEU A 139 6.206 -1.438 1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.000 -4.173 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.652 -3.535 3.142 1.00 0.00 H new ATOM 0 HG LEU A 139 3.276 -2.674 1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.342 -2.416 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 139 3.043 -4.032 3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.936 -2.809 4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.223 -0.470 2.658 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.856 -0.758 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.603 -0.635 1.547 1.00 0.00 H new ATOM 247 N ALA A 140 8.153 -4.094 1.467 1.00 0.00 N ATOM 248 CA ALA A 140 9.453 -4.606 1.885 1.00 0.00 C ATOM 249 C ALA A 140 10.602 -3.817 1.262 1.00 0.00 C ATOM 250 O ALA A 140 11.548 -3.436 1.951 1.00 0.00 O ATOM 251 CB ALA A 140 9.575 -6.083 1.540 1.00 0.00 C ATOM 0 H ALA A 140 7.640 -4.707 0.833 1.00 0.00 H new ATOM 0 HA ALA A 140 9.522 -4.485 2.966 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.550 -6.452 1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.792 -6.642 2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.471 -6.215 0.463 1.00 0.00 H new ATOM 257 N GLU A 141 10.518 -3.578 -0.040 1.00 0.00 N ATOM 258 CA GLU A 141 11.557 -2.838 -0.750 1.00 0.00 C ATOM 259 C GLU A 141 11.509 -1.360 -0.389 1.00 0.00 C ATOM 260 O GLU A 141 12.540 -0.728 -0.159 1.00 0.00 O ATOM 261 CB GLU A 141 11.406 -3.001 -2.265 1.00 0.00 C ATOM 262 CG GLU A 141 10.924 -4.376 -2.694 1.00 0.00 C ATOM 263 CD GLU A 141 11.879 -5.060 -3.653 1.00 0.00 C ATOM 264 OE1 GLU A 141 13.104 -4.995 -3.419 1.00 0.00 O ATOM 265 OE2 GLU A 141 11.401 -5.661 -4.639 1.00 0.00 O ATOM 0 H GLU A 141 9.742 -3.885 -0.627 1.00 0.00 H new ATOM 0 HA GLU A 141 12.520 -3.247 -0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.706 -2.251 -2.633 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.367 -2.800 -2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.792 -5.002 -1.811 1.00 0.00 H new ATOM 0 HG3 GLU A 141 9.946 -4.282 -3.167 1.00 0.00 H new ATOM 272 N TRP A 142 10.300 -0.821 -0.343 1.00 0.00 N ATOM 273 CA TRP A 142 10.096 0.585 -0.013 1.00 0.00 C ATOM 274 C TRP A 142 10.070 0.796 1.501 1.00 0.00 C ATOM 275 O TRP A 142 10.146 1.929 1.976 1.00 0.00 O ATOM 276 CB TRP A 142 8.789 1.089 -0.637 1.00 0.00 C ATOM 277 CG TRP A 142 8.770 1.002 -2.133 1.00 0.00 C ATOM 278 CD1 TRP A 142 8.885 -0.126 -2.893 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.627 2.091 -3.051 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.823 0.194 -4.227 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.663 1.550 -4.351 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.470 3.470 -2.901 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.548 2.341 -5.491 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.356 4.255 -4.033 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.394 3.689 -5.313 1.00 0.00 C ATOM 0 H TRP A 142 9.441 -1.337 -0.531 1.00 0.00 H new ATOM 0 HA TRP A 142 10.931 1.154 -0.422 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.957 0.510 -0.236 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.629 2.125 -0.339 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.007 -1.125 -2.502 1.00 0.00 H new ATOM 0 HE1 TRP A 142 8.886 -0.469 -5.000 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.438 3.916 -1.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.579 1.907 -6.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.236 5.323 -3.928 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.300 4.329 -6.178 1.00 0.00 H new ATOM 296 N ASN A 143 9.969 -0.297 2.256 1.00 0.00 N ATOM 297 CA ASN A 143 9.942 -0.222 3.713 1.00 0.00 C ATOM 298 C ASN A 143 8.824 0.697 4.200 1.00 0.00 C ATOM 299 O ASN A 143 9.064 1.627 4.972 1.00 0.00 O ATOM 300 CB ASN A 143 11.292 0.268 4.242 1.00 0.00 C ATOM 301 CG ASN A 143 11.573 -0.219 5.650 1.00 0.00 C ATOM 302 OD1 ASN A 143 10.656 -0.556 6.398 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.849 -0.259 6.018 1.00 0.00 N ATOM 0 H ASN A 143 9.905 -1.244 1.882 1.00 0.00 H new ATOM 0 HA ASN A 143 9.748 -1.224 4.097 1.00 0.00 H new ATOM 0 HB2 ASN A 143 12.085 -0.074 3.577 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.311 1.358 4.227 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.100 -0.579 6.953 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.577 0.030 5.365 1.00 0.00 H new ATOM 310 N LEU A 144 7.604 0.431 3.749 1.00 0.00 N ATOM 311 CA LEU A 144 6.453 1.235 4.146 1.00 0.00 C ATOM 312 C LEU A 144 5.561 0.468 5.117 1.00 0.00 C ATOM 313 O LEU A 144 5.632 -0.757 5.205 1.00 0.00 O ATOM 314 CB LEU A 144 5.641 1.652 2.916 1.00 0.00 C ATOM 315 CG LEU A 144 6.027 2.999 2.303 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.057 3.374 1.194 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.061 4.085 3.368 1.00 0.00 C ATOM 0 H LEU A 144 7.386 -0.333 3.110 1.00 0.00 H new ATOM 0 HA LEU A 144 6.826 2.128 4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.747 0.881 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.587 1.686 3.191 1.00 0.00 H new ATOM 0 HG LEU A 144 7.026 2.907 1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.345 4.335 0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.081 2.611 0.416 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.049 3.446 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 144 6.338 5.035 2.910 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.076 4.176 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.794 3.823 4.131 1.00 0.00 H new ATOM 329 N ASP A 145 4.722 1.199 5.844 1.00 0.00 N ATOM 330 CA ASP A 145 3.813 0.589 6.807 1.00 0.00 C ATOM 331 C ASP A 145 2.363 0.796 6.386 1.00 0.00 C ATOM 332 O ASP A 145 1.861 1.920 6.387 1.00 0.00 O ATOM 333 CB ASP A 145 4.042 1.179 8.200 1.00 0.00 C ATOM 334 CG ASP A 145 3.264 0.445 9.274 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.655 0.536 10.456 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.264 -0.221 8.933 1.00 0.00 O ATOM 0 H ASP A 145 4.653 2.215 5.784 1.00 0.00 H new ATOM 0 HA ASP A 145 4.016 -0.481 6.837 1.00 0.00 H new ATOM 0 HB2 ASP A 145 5.105 1.143 8.437 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.752 2.230 8.199 1.00 0.00 H new ATOM 341 N ALA A 146 1.695 -0.294 6.023 1.00 0.00 N ATOM 342 CA ALA A 146 0.303 -0.230 5.596 1.00 0.00 C ATOM 343 C ALA A 146 -0.589 0.332 6.698 1.00 0.00 C ATOM 344 O ALA A 146 -1.611 0.961 6.423 1.00 0.00 O ATOM 345 CB ALA A 146 -0.181 -1.610 5.174 1.00 0.00 C ATOM 0 H ALA A 146 2.096 -1.232 6.016 1.00 0.00 H new ATOM 0 HA ALA A 146 0.243 0.444 4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.222 -1.549 4.857 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.429 -1.972 4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.097 -2.298 6.015 1.00 0.00 H new ATOM 351 N SER A 147 -0.196 0.101 7.947 1.00 0.00 N ATOM 352 CA SER A 147 -0.961 0.584 9.091 1.00 0.00 C ATOM 353 C SER A 147 -1.118 2.101 9.045 1.00 0.00 C ATOM 354 O SER A 147 -2.093 2.649 9.559 1.00 0.00 O ATOM 355 CB SER A 147 -0.279 0.170 10.397 1.00 0.00 C ATOM 356 OG SER A 147 0.808 1.028 10.701 1.00 0.00 O ATOM 0 H SER A 147 0.647 -0.417 8.192 1.00 0.00 H new ATOM 0 HA SER A 147 -1.953 0.135 9.047 1.00 0.00 H new ATOM 0 HB2 SER A 147 -1.003 0.193 11.212 1.00 0.00 H new ATOM 0 HB3 SER A 147 0.077 -0.857 10.315 1.00 0.00 H new ATOM 0 HG SER A 147 1.225 0.742 11.540 1.00 0.00 H new ATOM 362 N ALA A 148 -0.151 2.776 8.430 1.00 0.00 N ATOM 363 CA ALA A 148 -0.185 4.230 8.321 1.00 0.00 C ATOM 364 C ALA A 148 -0.565 4.677 6.911 1.00 0.00 C ATOM 365 O ALA A 148 -0.356 5.833 6.543 1.00 0.00 O ATOM 366 CB ALA A 148 1.160 4.818 8.716 1.00 0.00 C ATOM 0 H ALA A 148 0.665 2.339 8.000 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.950 4.598 9.004 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.122 5.904 8.630 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.389 4.543 9.746 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.935 4.429 8.056 1.00 0.00 H new ATOM 372 N ILE A 149 -1.125 3.761 6.126 1.00 0.00 N ATOM 373 CA ILE A 149 -1.529 4.074 4.759 1.00 0.00 C ATOM 374 C ILE A 149 -2.948 3.589 4.482 1.00 0.00 C ATOM 375 O ILE A 149 -3.275 2.426 4.717 1.00 0.00 O ATOM 376 CB ILE A 149 -0.573 3.445 3.726 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.883 3.682 4.128 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.844 4.016 2.343 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.853 2.713 3.485 1.00 0.00 C ATOM 0 H ILE A 149 -1.309 2.799 6.412 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.490 5.159 4.661 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.749 2.370 3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.165 4.699 3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.970 3.605 5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.162 3.564 1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.873 3.799 2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.692 5.095 2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.867 2.940 3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.596 1.694 3.776 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.795 2.806 2.401 1.00 0.00 H new ATOM 495 N LEU A 158 -4.905 -1.132 0.108 1.00 0.00 N ATOM 496 CA LEU A 158 -4.390 -0.060 -0.735 1.00 0.00 C ATOM 497 C LEU A 158 -3.727 -0.629 -1.985 1.00 0.00 C ATOM 498 O LEU A 158 -3.209 -1.746 -1.973 1.00 0.00 O ATOM 499 CB LEU A 158 -3.411 0.826 0.049 1.00 0.00 C ATOM 500 CG LEU A 158 -1.948 0.370 0.055 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.039 1.513 0.478 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.768 -0.823 0.979 1.00 0.00 C ATOM 0 HA LEU A 158 -5.229 0.560 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.455 1.834 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.755 0.888 1.081 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.675 0.067 -0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.003 1.173 0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.149 2.343 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.312 1.843 1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.723 -1.134 0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -2.057 -0.545 1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.394 -1.646 0.636 1.00 0.00 H new ATOM 514 N THR A 159 -3.755 0.143 -3.064 1.00 0.00 N ATOM 515 CA THR A 159 -3.168 -0.283 -4.328 1.00 0.00 C ATOM 516 C THR A 159 -1.924 0.532 -4.655 1.00 0.00 C ATOM 517 O THR A 159 -1.564 1.451 -3.921 1.00 0.00 O ATOM 518 CB THR A 159 -4.197 -0.158 -5.448 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.591 1.193 -5.623 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.444 -0.969 -5.186 1.00 0.00 C ATOM 0 H THR A 159 -4.179 1.070 -3.089 1.00 0.00 H new ATOM 0 HA THR A 159 -2.869 -1.327 -4.235 1.00 0.00 H new ATOM 0 HB THR A 159 -3.707 -0.539 -6.344 1.00 0.00 H new ATOM 0 HG1 THR A 159 -5.250 1.251 -6.346 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.141 -0.843 -6.015 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.180 -2.022 -5.091 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.912 -0.628 -4.263 1.00 0.00 H new ATOM 528 N ARG A 160 -1.269 0.191 -5.763 1.00 0.00 N ATOM 529 CA ARG A 160 -0.057 0.889 -6.179 1.00 0.00 C ATOM 530 C ARG A 160 -0.320 2.383 -6.321 1.00 0.00 C ATOM 531 O ARG A 160 0.570 3.205 -6.100 1.00 0.00 O ATOM 532 CB ARG A 160 0.449 0.324 -7.506 1.00 0.00 C ATOM 533 CG ARG A 160 -0.547 0.462 -8.646 1.00 0.00 C ATOM 534 CD ARG A 160 0.065 0.051 -9.976 1.00 0.00 C ATOM 535 NE ARG A 160 -0.147 1.059 -11.012 1.00 0.00 N ATOM 536 CZ ARG A 160 0.298 0.944 -12.261 1.00 0.00 C ATOM 537 NH1 ARG A 160 0.979 -0.132 -12.634 1.00 0.00 N ATOM 538 NH2 ARG A 160 0.062 1.908 -13.140 1.00 0.00 N ATOM 0 H ARG A 160 -1.557 -0.563 -6.387 1.00 0.00 H new ATOM 0 HA ARG A 160 0.704 0.739 -5.413 1.00 0.00 H new ATOM 0 HB2 ARG A 160 1.374 0.833 -7.779 1.00 0.00 H new ATOM 0 HB3 ARG A 160 0.693 -0.730 -7.373 1.00 0.00 H new ATOM 0 HG2 ARG A 160 -1.423 -0.154 -8.442 1.00 0.00 H new ATOM 0 HG3 ARG A 160 -0.891 1.495 -8.707 1.00 0.00 H new ATOM 0 HD2 ARG A 160 1.134 -0.116 -9.847 1.00 0.00 H new ATOM 0 HD3 ARG A 160 -0.369 -0.896 -10.297 1.00 0.00 H new ATOM 0 HE ARG A 160 -0.667 1.901 -10.763 1.00 0.00 H new ATOM 0 HH11 ARG A 160 1.164 -0.877 -11.962 1.00 0.00 H new ATOM 0 HH12 ARG A 160 1.317 -0.214 -13.593 1.00 0.00 H new ATOM 0 HH21 ARG A 160 -0.461 2.738 -12.859 1.00 0.00 H new ATOM 0 HH22 ARG A 160 0.403 1.820 -14.097 1.00 0.00 H new ATOM 552 N GLU A 161 -1.551 2.728 -6.673 1.00 0.00 N ATOM 553 CA GLU A 161 -1.937 4.125 -6.821 1.00 0.00 C ATOM 554 C GLU A 161 -2.065 4.781 -5.450 1.00 0.00 C ATOM 555 O GLU A 161 -1.765 5.965 -5.281 1.00 0.00 O ATOM 556 CB GLU A 161 -3.258 4.236 -7.587 1.00 0.00 C ATOM 557 CG GLU A 161 -3.263 5.337 -8.635 1.00 0.00 C ATOM 558 CD GLU A 161 -4.659 5.670 -9.124 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.155 6.771 -8.803 1.00 0.00 O ATOM 560 OE2 GLU A 161 -5.257 4.830 -9.829 1.00 0.00 O ATOM 0 H GLU A 161 -2.299 2.061 -6.861 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.164 4.643 -7.388 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.468 3.283 -8.072 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.066 4.417 -6.878 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.805 6.233 -8.217 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.649 5.030 -9.482 1.00 0.00 H new ATOM 567 N ASP A 162 -2.509 3.999 -4.471 1.00 0.00 N ATOM 568 CA ASP A 162 -2.670 4.496 -3.112 1.00 0.00 C ATOM 569 C ASP A 162 -1.312 4.660 -2.442 1.00 0.00 C ATOM 570 O ASP A 162 -1.079 5.621 -1.709 1.00 0.00 O ATOM 571 CB ASP A 162 -3.546 3.544 -2.297 1.00 0.00 C ATOM 572 CG ASP A 162 -4.940 3.398 -2.876 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.461 4.393 -3.423 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.509 2.291 -2.784 1.00 0.00 O ATOM 0 H ASP A 162 -2.763 3.019 -4.595 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.158 5.470 -3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.070 2.565 -2.254 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.618 3.909 -1.272 1.00 0.00 H new ATOM 579 N VAL A 163 -0.410 3.720 -2.706 1.00 0.00 N ATOM 580 CA VAL A 163 0.928 3.780 -2.131 1.00 0.00 C ATOM 581 C VAL A 163 1.753 4.854 -2.825 1.00 0.00 C ATOM 582 O VAL A 163 2.494 5.587 -2.178 1.00 0.00 O ATOM 583 CB VAL A 163 1.690 2.431 -2.214 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.369 2.120 -0.891 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.768 1.291 -2.606 1.00 0.00 C ATOM 0 H VAL A 163 -0.579 2.915 -3.309 1.00 0.00 H new ATOM 0 HA VAL A 163 0.793 4.019 -1.076 1.00 0.00 H new ATOM 0 HB VAL A 163 2.449 2.532 -2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.898 1.170 -0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.078 2.912 -0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.618 2.054 -0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.337 0.363 -2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.025 1.193 -1.864 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.328 1.498 -3.582 1.00 0.00 H new ATOM 595 N GLU A 164 1.617 4.951 -4.145 1.00 0.00 N ATOM 596 CA GLU A 164 2.356 5.951 -4.905 1.00 0.00 C ATOM 597 C GLU A 164 1.948 7.352 -4.470 1.00 0.00 C ATOM 598 O GLU A 164 2.796 8.220 -4.260 1.00 0.00 O ATOM 599 CB GLU A 164 2.134 5.764 -6.412 1.00 0.00 C ATOM 600 CG GLU A 164 0.830 6.353 -6.925 1.00 0.00 C ATOM 601 CD GLU A 164 0.675 6.208 -8.425 1.00 0.00 C ATOM 602 OE1 GLU A 164 1.706 6.152 -9.126 1.00 0.00 O ATOM 603 OE2 GLU A 164 -0.480 6.150 -8.898 1.00 0.00 O ATOM 0 H GLU A 164 1.008 4.355 -4.705 1.00 0.00 H new ATOM 0 HA GLU A 164 3.419 5.821 -4.703 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.964 6.222 -6.950 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.154 4.699 -6.642 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.007 5.862 -6.428 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.783 7.409 -6.659 1.00 0.00 H new ATOM 610 N LYS A 165 0.644 7.563 -4.319 1.00 0.00 N ATOM 611 CA LYS A 165 0.133 8.858 -3.890 1.00 0.00 C ATOM 612 C LYS A 165 0.573 9.140 -2.456 1.00 0.00 C ATOM 613 O LYS A 165 0.925 10.267 -2.110 1.00 0.00 O ATOM 614 CB LYS A 165 -1.399 8.906 -4.019 1.00 0.00 C ATOM 615 CG LYS A 165 -2.153 8.420 -2.789 1.00 0.00 C ATOM 616 CD LYS A 165 -2.337 9.535 -1.770 1.00 0.00 C ATOM 617 CE LYS A 165 -3.749 9.546 -1.206 1.00 0.00 C ATOM 618 NZ LYS A 165 -4.706 10.231 -2.118 1.00 0.00 N ATOM 0 H LYS A 165 -0.073 6.858 -4.487 1.00 0.00 H new ATOM 0 HA LYS A 165 0.544 9.633 -4.537 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.701 9.931 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.698 8.301 -4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -3.128 8.034 -3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -1.610 7.593 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -1.621 9.409 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -2.123 10.496 -2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -4.080 8.521 -1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -3.749 10.046 -0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.657 10.217 -1.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.405 11.216 -2.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.725 9.739 -3.034 1.00 0.00 H new ATOM 632 N HIS A 166 0.566 8.094 -1.633 1.00 0.00 N ATOM 633 CA HIS A 166 0.983 8.207 -0.241 1.00 0.00 C ATOM 634 C HIS A 166 2.496 8.372 -0.162 1.00 0.00 C ATOM 635 O HIS A 166 3.014 9.091 0.693 1.00 0.00 O ATOM 636 CB HIS A 166 0.554 6.964 0.542 1.00 0.00 C ATOM 637 CG HIS A 166 0.975 6.987 1.979 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.154 7.423 2.998 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.141 6.627 2.567 1.00 0.00 C ATOM 640 CE1 HIS A 166 0.798 7.330 4.149 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.005 6.851 3.914 1.00 0.00 N ATOM 0 H HIS A 166 0.275 7.156 -1.909 1.00 0.00 H new ATOM 0 HA HIS A 166 0.505 9.083 0.198 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.531 6.869 0.491 1.00 0.00 H new ATOM 0 HB3 HIS A 166 0.974 6.080 0.063 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.016 6.236 2.068 1.00 0.00 H new ATOM 0 HE1 HIS A 166 0.403 7.600 5.117 1.00 0.00 H new ATOM 0 HE2 HIS A 166 2.721 6.676 4.619 1.00 0.00 H new ATOM 650 N LEU A 167 3.192 7.693 -1.066 1.00 0.00 N ATOM 651 CA LEU A 167 4.646 7.743 -1.124 1.00 0.00 C ATOM 652 C LEU A 167 5.131 9.178 -1.287 1.00 0.00 C ATOM 653 O LEU A 167 6.182 9.554 -0.768 1.00 0.00 O ATOM 654 CB LEU A 167 5.151 6.885 -2.288 1.00 0.00 C ATOM 655 CG LEU A 167 5.307 5.393 -1.981 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.477 4.601 -3.268 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.488 5.164 -1.051 1.00 0.00 C ATOM 0 H LEU A 167 2.767 7.096 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 167 5.043 7.350 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.463 6.997 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.115 7.275 -2.614 1.00 0.00 H new ATOM 0 HG LEU A 167 4.403 5.045 -1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.587 3.543 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.601 4.743 -3.901 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.365 4.949 -3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.586 4.099 -0.842 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.400 5.526 -1.525 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.326 5.703 -0.118 1.00 0.00 H new ATOM 669 N ALA A 168 4.355 9.976 -2.012 1.00 0.00 N ATOM 670 CA ALA A 168 4.699 11.373 -2.245 1.00 0.00 C ATOM 671 C ALA A 168 4.340 12.232 -1.038 1.00 0.00 C ATOM 672 O ALA A 168 5.001 13.233 -0.757 1.00 0.00 O ATOM 673 CB ALA A 168 3.996 11.889 -3.491 1.00 0.00 C ATOM 0 H ALA A 168 3.483 9.679 -2.449 1.00 0.00 H new ATOM 0 HA ALA A 168 5.776 11.437 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.262 12.934 -3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.304 11.298 -4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.917 11.805 -3.361 1.00 0.00 H new