USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 220 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 15 SER OG : rot 15:sc= -0.642 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PRO A 8 18.658 5.288 -18.024 1.00 0.00 N ATOM 99 CA PRO A 8 17.728 6.429 -18.287 1.00 0.00 C ATOM 100 C PRO A 8 16.742 6.676 -17.145 1.00 0.00 C ATOM 101 O PRO A 8 16.331 5.750 -16.445 1.00 0.00 O ATOM 102 CB PRO A 8 16.989 6.025 -19.564 1.00 0.00 C ATOM 103 CG PRO A 8 17.053 4.539 -19.604 1.00 0.00 C ATOM 104 CD PRO A 8 18.348 4.138 -18.902 1.00 0.00 C ATOM 0 HA PRO A 8 18.276 7.366 -18.382 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.956 6.373 -19.547 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.459 6.462 -20.445 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.190 4.101 -19.104 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.042 4.178 -20.633 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.221 3.221 -18.327 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.149 3.957 -19.618 1.00 0.00 H new ATOM 109 N LEU A 9 16.361 7.938 -16.984 1.00 0.00 N ATOM 110 CA LEU A 9 15.410 8.338 -15.951 1.00 0.00 C ATOM 111 C LEU A 9 14.114 7.545 -16.077 1.00 0.00 C ATOM 112 O LEU A 9 13.392 7.353 -15.098 1.00 0.00 O ATOM 113 CB LEU A 9 15.099 9.827 -16.080 1.00 0.00 C ATOM 114 CG LEU A 9 16.234 10.648 -15.466 1.00 0.00 C ATOM 115 CD1 LEU A 9 17.552 10.299 -16.157 1.00 0.00 C ATOM 116 CD2 LEU A 9 15.941 12.138 -15.655 1.00 0.00 C ATOM 0 H LEU A 9 16.699 8.708 -17.561 1.00 0.00 H new ATOM 0 HA LEU A 9 15.858 8.136 -14.978 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.973 10.092 -17.130 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.159 10.056 -15.578 1.00 0.00 H new ATOM 0 HG LEU A 9 16.312 10.421 -14.403 1.00 0.00 H new ATOM 0 HD11 LEU A 9 18.359 10.885 -15.718 1.00 0.00 H new ATOM 0 HD12 LEU A 9 17.762 9.237 -16.026 1.00 0.00 H new ATOM 0 HD13 LEU A 9 17.476 10.525 -17.221 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.748 12.726 -15.218 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.864 12.362 -16.719 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.002 12.389 -15.162 1.00 0.00 H new ATOM 127 N TRP A 10 13.815 7.114 -17.297 1.00 0.00 N ATOM 128 CA TRP A 10 12.587 6.370 -17.558 1.00 0.00 C ATOM 129 C TRP A 10 12.454 5.212 -16.579 1.00 0.00 C ATOM 130 O TRP A 10 11.355 4.892 -16.127 1.00 0.00 O ATOM 131 CB TRP A 10 12.630 5.804 -18.975 1.00 0.00 C ATOM 132 CG TRP A 10 11.783 6.628 -19.894 1.00 0.00 C ATOM 133 CD1 TRP A 10 10.435 6.565 -19.974 1.00 0.00 C ATOM 134 CD2 TRP A 10 12.207 7.620 -20.873 1.00 0.00 C ATOM 135 NE1 TRP A 10 10.002 7.455 -20.940 1.00 0.00 N ATOM 136 CE2 TRP A 10 11.057 8.129 -21.522 1.00 0.00 C ATOM 137 CE3 TRP A 10 13.462 8.122 -21.257 1.00 0.00 C ATOM 138 CZ2 TRP A 10 11.150 9.102 -22.518 1.00 0.00 C ATOM 139 CZ3 TRP A 10 13.560 9.103 -22.258 1.00 0.00 C ATOM 140 CH2 TRP A 10 12.406 9.591 -22.888 1.00 0.00 C ATOM 0 H TRP A 10 14.402 7.265 -18.117 1.00 0.00 H new ATOM 0 HA TRP A 10 11.738 7.044 -17.443 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.659 5.788 -19.335 1.00 0.00 H new ATOM 0 HB3 TRP A 10 12.277 4.773 -18.972 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.800 5.924 -19.380 1.00 0.00 H new ATOM 0 HE1 TRP A 10 9.024 7.596 -21.191 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.357 7.751 -20.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.258 9.474 -22.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 14.529 9.483 -22.544 1.00 0.00 H new ATOM 0 HH2 TRP A 10 12.488 10.344 -23.658 1.00 0.00 H new ATOM 150 N VAL A 11 13.578 4.592 -16.250 1.00 0.00 N ATOM 151 CA VAL A 11 13.566 3.473 -15.317 1.00 0.00 C ATOM 152 C VAL A 11 12.980 3.914 -13.980 1.00 0.00 C ATOM 153 O VAL A 11 12.241 3.169 -13.336 1.00 0.00 O ATOM 154 CB VAL A 11 14.983 2.942 -15.108 1.00 0.00 C ATOM 155 CG1 VAL A 11 14.999 1.988 -13.910 1.00 0.00 C ATOM 156 CG2 VAL A 11 15.429 2.186 -16.361 1.00 0.00 C ATOM 0 H VAL A 11 14.500 4.840 -16.610 1.00 0.00 H new ATOM 0 HA VAL A 11 12.948 2.678 -15.735 1.00 0.00 H new ATOM 0 HB VAL A 11 15.660 3.775 -14.920 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.010 1.609 -13.760 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.675 2.521 -13.016 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.323 1.154 -14.100 1.00 0.00 H new ATOM 0 HG21 VAL A 11 16.440 1.805 -16.216 1.00 0.00 H new ATOM 0 HG22 VAL A 11 14.750 1.353 -16.544 1.00 0.00 H new ATOM 0 HG23 VAL A 11 15.415 2.860 -17.217 1.00 0.00 H new ATOM 166 N ILE A 12 13.313 5.136 -13.576 1.00 0.00 N ATOM 167 CA ILE A 12 12.812 5.677 -12.315 1.00 0.00 C ATOM 168 C ILE A 12 11.311 5.930 -12.402 1.00 0.00 C ATOM 169 O ILE A 12 10.568 5.667 -11.457 1.00 0.00 O ATOM 170 CB ILE A 12 13.532 6.982 -11.976 1.00 0.00 C ATOM 171 CG1 ILE A 12 15.045 6.800 -12.164 1.00 0.00 C ATOM 172 CG2 ILE A 12 13.237 7.362 -10.525 1.00 0.00 C ATOM 173 CD1 ILE A 12 15.520 5.547 -11.425 1.00 0.00 C ATOM 0 H ILE A 12 13.922 5.766 -14.097 1.00 0.00 H new ATOM 0 HA ILE A 12 13.004 4.946 -11.529 1.00 0.00 H new ATOM 0 HB ILE A 12 13.181 7.774 -12.638 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.280 6.717 -13.225 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.574 7.676 -11.788 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.750 8.293 -10.281 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.163 7.494 -10.395 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.588 6.570 -9.863 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.594 5.427 -11.565 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.301 5.647 -10.362 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.003 4.673 -11.821 1.00 0.00 H new ATOM 184 N LEU A 13 10.873 6.449 -13.540 1.00 0.00 N ATOM 185 CA LEU A 13 9.460 6.736 -13.741 1.00 0.00 C ATOM 186 C LEU A 13 8.645 5.482 -13.474 1.00 0.00 C ATOM 187 O LEU A 13 7.622 5.523 -12.790 1.00 0.00 O ATOM 188 CB LEU A 13 9.219 7.226 -15.172 1.00 0.00 C ATOM 189 CG LEU A 13 8.102 8.270 -15.173 1.00 0.00 C ATOM 190 CD1 LEU A 13 7.852 8.751 -16.601 1.00 0.00 C ATOM 191 CD2 LEU A 13 6.824 7.643 -14.615 1.00 0.00 C ATOM 0 H LEU A 13 11.471 6.679 -14.334 1.00 0.00 H new ATOM 0 HA LEU A 13 9.151 7.520 -13.049 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.134 7.657 -15.579 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.948 6.388 -15.814 1.00 0.00 H new ATOM 0 HG LEU A 13 8.395 9.117 -14.553 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.056 9.495 -16.600 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.764 9.196 -17.000 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.558 7.906 -17.223 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.025 8.385 -14.614 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.533 6.796 -15.237 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.002 7.300 -13.596 1.00 0.00 H new ATOM 202 N LEU A 14 9.128 4.360 -13.995 1.00 0.00 N ATOM 203 CA LEU A 14 8.459 3.088 -13.787 1.00 0.00 C ATOM 204 C LEU A 14 8.643 2.658 -12.337 1.00 0.00 C ATOM 205 O LEU A 14 7.766 2.036 -11.740 1.00 0.00 O ATOM 206 CB LEU A 14 9.060 2.025 -14.712 1.00 0.00 C ATOM 207 CG LEU A 14 8.128 1.763 -15.901 1.00 0.00 C ATOM 208 CD1 LEU A 14 6.848 1.078 -15.420 1.00 0.00 C ATOM 209 CD2 LEU A 14 7.769 3.090 -16.577 1.00 0.00 C ATOM 0 H LEU A 14 9.975 4.308 -14.561 1.00 0.00 H new ATOM 0 HA LEU A 14 7.398 3.197 -14.010 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.035 2.355 -15.071 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.221 1.101 -14.158 1.00 0.00 H new ATOM 0 HG LEU A 14 8.638 1.115 -16.614 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.191 0.895 -16.271 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.099 0.129 -14.945 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.340 1.720 -14.701 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.107 2.901 -17.422 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.266 3.739 -15.860 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.678 3.576 -16.931 1.00 0.00 H new ATOM 220 N SER A 15 9.809 2.984 -11.787 1.00 0.00 N ATOM 221 CA SER A 15 10.120 2.613 -10.406 1.00 0.00 C ATOM 222 C SER A 15 9.065 3.171 -9.470 1.00 0.00 C ATOM 223 O SER A 15 8.498 2.446 -8.652 1.00 0.00 O ATOM 224 CB SER A 15 11.501 3.130 -10.002 1.00 0.00 C ATOM 225 OG SER A 15 12.442 2.782 -11.009 1.00 0.00 O ATOM 0 H SER A 15 10.547 3.498 -12.267 1.00 0.00 H new ATOM 0 HA SER A 15 10.126 1.525 -10.335 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.474 4.212 -9.871 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.798 2.700 -9.045 1.00 0.00 H new ATOM 0 HG SER A 15 11.966 2.508 -11.821 1.00 0.00 H new ATOM 230 N ALA A 16 8.784 4.459 -9.611 1.00 0.00 N ATOM 231 CA ALA A 16 7.768 5.084 -8.784 1.00 0.00 C ATOM 232 C ALA A 16 6.418 4.479 -9.128 1.00 0.00 C ATOM 233 O ALA A 16 5.563 4.302 -8.262 1.00 0.00 O ATOM 234 CB ALA A 16 7.742 6.595 -9.018 1.00 0.00 C ATOM 0 H ALA A 16 9.238 5.081 -10.280 1.00 0.00 H new ATOM 0 HA ALA A 16 7.996 4.908 -7.733 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.975 7.047 -8.390 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.714 7.019 -8.766 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.519 6.797 -10.066 1.00 0.00 H new ATOM 240 N PHE A 17 6.239 4.148 -10.403 1.00 0.00 N ATOM 241 CA PHE A 17 4.984 3.547 -10.837 1.00 0.00 C ATOM 242 C PHE A 17 4.785 2.221 -10.112 1.00 0.00 C ATOM 243 O PHE A 17 3.678 1.899 -9.680 1.00 0.00 O ATOM 244 CB PHE A 17 4.957 3.318 -12.353 1.00 0.00 C ATOM 245 CG PHE A 17 3.560 2.900 -12.751 1.00 0.00 C ATOM 246 CD1 PHE A 17 2.525 3.843 -12.769 1.00 0.00 C ATOM 247 CD2 PHE A 17 3.296 1.564 -13.077 1.00 0.00 C ATOM 248 CE1 PHE A 17 1.226 3.449 -13.111 1.00 0.00 C ATOM 249 CE2 PHE A 17 1.997 1.170 -13.419 1.00 0.00 C ATOM 250 CZ PHE A 17 0.962 2.113 -13.437 1.00 0.00 C ATOM 0 H PHE A 17 6.931 4.282 -11.140 1.00 0.00 H new ATOM 0 HA PHE A 17 4.175 4.236 -10.593 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.244 4.229 -12.879 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.677 2.548 -12.633 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.729 4.874 -12.519 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.095 0.837 -13.065 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.427 4.176 -13.123 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.793 0.139 -13.669 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.040 1.810 -13.702 1.00 0.00 H new ATOM 259 N ALA A 18 5.870 1.463 -9.967 1.00 0.00 N ATOM 260 CA ALA A 18 5.804 0.180 -9.276 1.00 0.00 C ATOM 261 C ALA A 18 5.695 0.393 -7.769 1.00 0.00 C ATOM 262 O ALA A 18 4.837 -0.195 -7.111 1.00 0.00 O ATOM 263 CB ALA A 18 7.047 -0.656 -9.587 1.00 0.00 C ATOM 0 H ALA A 18 6.796 1.713 -10.315 1.00 0.00 H new ATOM 0 HA ALA A 18 4.919 -0.352 -9.626 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.984 -1.610 -9.064 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.107 -0.833 -10.661 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.937 -0.120 -9.258 1.00 0.00 H new ATOM 269 N GLY A 19 6.570 1.237 -7.229 1.00 0.00 N ATOM 270 CA GLY A 19 6.561 1.519 -5.797 1.00 0.00 C ATOM 271 C GLY A 19 5.184 1.996 -5.355 1.00 0.00 C ATOM 272 O GLY A 19 4.621 1.491 -4.389 1.00 0.00 O ATOM 0 H GLY A 19 7.288 1.734 -7.756 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.837 0.622 -5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.307 2.279 -5.566 1.00 0.00 H new ATOM 276 N LEU A 20 4.643 2.957 -6.094 1.00 0.00 N ATOM 277 CA LEU A 20 3.315 3.500 -5.807 1.00 0.00 C ATOM 278 C LEU A 20 2.276 2.382 -5.785 1.00 0.00 C ATOM 279 O LEU A 20 1.253 2.469 -5.104 1.00 0.00 O ATOM 280 CB LEU A 20 2.935 4.549 -6.857 1.00 0.00 C ATOM 281 CG LEU A 20 1.767 5.388 -6.340 1.00 0.00 C ATOM 282 CD1 LEU A 20 2.298 6.557 -5.505 1.00 0.00 C ATOM 283 CD2 LEU A 20 0.973 5.938 -7.524 1.00 0.00 C ATOM 0 H LEU A 20 5.103 3.380 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 20 3.339 3.974 -4.826 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.790 5.190 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.660 4.060 -7.792 1.00 0.00 H new ATOM 0 HG LEU A 20 1.123 4.763 -5.722 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.461 7.152 -5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.867 6.171 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.944 7.181 -6.122 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.140 6.537 -7.157 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.622 6.560 -8.140 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.590 5.110 -8.121 1.00 0.00 H new ATOM 294 N LEU A 21 2.565 1.335 -6.542 1.00 0.00 N ATOM 295 CA LEU A 21 1.670 0.184 -6.626 1.00 0.00 C ATOM 296 C LEU A 21 1.693 -0.605 -5.318 1.00 0.00 C ATOM 297 O LEU A 21 0.645 -0.944 -4.766 1.00 0.00 O ATOM 298 CB LEU A 21 2.087 -0.727 -7.783 1.00 0.00 C ATOM 299 CG LEU A 21 0.845 -1.158 -8.569 1.00 0.00 C ATOM 300 CD1 LEU A 21 1.254 -2.082 -9.717 1.00 0.00 C ATOM 301 CD2 LEU A 21 -0.117 -1.902 -7.638 1.00 0.00 C ATOM 0 H LEU A 21 3.410 1.255 -7.107 1.00 0.00 H new ATOM 0 HA LEU A 21 0.658 0.548 -6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.782 -0.203 -8.439 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.610 -1.603 -7.399 1.00 0.00 H new ATOM 0 HG LEU A 21 0.353 -0.274 -8.974 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.367 -2.386 -10.273 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.937 -1.555 -10.383 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.750 -2.965 -9.314 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.001 -2.209 -8.198 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.379 -2.783 -7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.415 -1.244 -6.821 1.00 0.00 H new ATOM 312 N LEU A 22 2.894 -0.885 -4.827 1.00 0.00 N ATOM 313 CA LEU A 22 3.056 -1.624 -3.577 1.00 0.00 C ATOM 314 C LEU A 22 2.780 -0.726 -2.371 1.00 0.00 C ATOM 315 O LEU A 22 2.257 -1.174 -1.352 1.00 0.00 O ATOM 316 CB LEU A 22 4.476 -2.184 -3.480 1.00 0.00 C ATOM 317 CG LEU A 22 4.860 -2.839 -4.810 1.00 0.00 C ATOM 318 CD1 LEU A 22 6.222 -3.523 -4.667 1.00 0.00 C ATOM 319 CD2 LEU A 22 3.806 -3.882 -5.191 1.00 0.00 C ATOM 0 H LEU A 22 3.770 -0.613 -5.273 1.00 0.00 H new ATOM 0 HA LEU A 22 2.338 -2.444 -3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.178 -1.385 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.536 -2.914 -2.673 1.00 0.00 H new ATOM 0 HG LEU A 22 4.914 -2.076 -5.587 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.496 -3.989 -5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.974 -2.782 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.167 -4.285 -3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.080 -4.347 -6.138 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.751 -4.645 -4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.835 -3.398 -5.293 1.00 0.00 H new ATOM 330 N LEU A 23 3.183 0.531 -2.487 1.00 0.00 N ATOM 331 CA LEU A 23 3.010 1.449 -1.363 1.00 0.00 C ATOM 332 C LEU A 23 1.574 1.347 -0.858 1.00 0.00 C ATOM 333 O LEU A 23 1.342 1.117 0.329 1.00 0.00 O ATOM 334 CB LEU A 23 3.319 2.891 -1.772 1.00 0.00 C ATOM 335 CG LEU A 23 4.377 3.469 -0.827 1.00 0.00 C ATOM 336 CD1 LEU A 23 5.702 2.733 -1.030 1.00 0.00 C ATOM 337 CD2 LEU A 23 4.574 4.956 -1.128 1.00 0.00 C ATOM 0 H LEU A 23 3.618 0.932 -3.317 1.00 0.00 H new ATOM 0 HA LEU A 23 3.707 1.172 -0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.678 2.920 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.412 3.494 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 23 4.045 3.346 0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.454 3.145 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.566 1.673 -0.816 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.032 2.856 -2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.327 5.367 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.904 5.078 -2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.632 5.484 -0.984 1.00 0.00 H new ATOM 348 N MET A 24 0.612 1.522 -1.756 1.00 0.00 N ATOM 349 CA MET A 24 -0.797 1.450 -1.378 1.00 0.00 C ATOM 350 C MET A 24 -1.088 0.172 -0.591 1.00 0.00 C ATOM 351 O MET A 24 -1.872 0.184 0.357 1.00 0.00 O ATOM 352 CB MET A 24 -1.675 1.488 -2.630 1.00 0.00 C ATOM 353 CG MET A 24 -3.018 2.136 -2.290 1.00 0.00 C ATOM 354 SD MET A 24 -4.280 1.557 -3.450 1.00 0.00 S ATOM 355 CE MET A 24 -4.470 3.104 -4.368 1.00 0.00 C ATOM 0 H MET A 24 0.778 1.713 -2.744 1.00 0.00 H new ATOM 0 HA MET A 24 -1.023 2.308 -0.745 1.00 0.00 H new ATOM 0 HB2 MET A 24 -1.177 2.051 -3.420 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.832 0.478 -3.008 1.00 0.00 H new ATOM 0 HG2 MET A 24 -3.306 1.886 -1.269 1.00 0.00 H new ATOM 0 HG3 MET A 24 -2.933 3.221 -2.341 1.00 0.00 H new ATOM 0 HE1 MET A 24 -5.217 2.973 -5.151 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.791 3.893 -3.688 1.00 0.00 H new ATOM 0 HE3 MET A 24 -3.516 3.379 -4.819 1.00 0.00 H new ATOM 363 N LEU A 25 -0.444 -0.922 -0.979 1.00 0.00 N ATOM 364 CA LEU A 25 -0.638 -2.189 -0.285 1.00 0.00 C ATOM 365 C LEU A 25 -0.053 -2.096 1.120 1.00 0.00 C ATOM 366 O LEU A 25 -0.668 -2.539 2.090 1.00 0.00 O ATOM 367 CB LEU A 25 0.018 -3.334 -1.062 1.00 0.00 C ATOM 368 CG LEU A 25 -1.041 -4.058 -1.897 1.00 0.00 C ATOM 369 CD1 LEU A 25 -0.356 -4.859 -3.003 1.00 0.00 C ATOM 370 CD2 LEU A 25 -1.841 -5.007 -0.999 1.00 0.00 C ATOM 0 H LEU A 25 0.210 -0.958 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.706 -2.395 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.803 -2.945 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.491 -4.032 -0.371 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.715 -3.326 -2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.109 -5.375 -3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.212 -4.184 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.319 -5.591 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.595 -5.522 -1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.168 -5.739 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.330 -4.436 -0.210 1.00 0.00 H new ATOM 381 N LEU A 26 1.136 -1.507 1.224 1.00 0.00 N ATOM 382 CA LEU A 26 1.790 -1.349 2.519 1.00 0.00 C ATOM 383 C LEU A 26 0.873 -0.573 3.460 1.00 0.00 C ATOM 384 O LEU A 26 0.844 -0.824 4.665 1.00 0.00 O ATOM 385 CB LEU A 26 3.116 -0.599 2.351 1.00 0.00 C ATOM 386 CG LEU A 26 4.085 -0.999 3.468 1.00 0.00 C ATOM 387 CD1 LEU A 26 4.883 -2.229 3.037 1.00 0.00 C ATOM 388 CD2 LEU A 26 5.048 0.160 3.744 1.00 0.00 C ATOM 0 H LEU A 26 1.662 -1.134 0.434 1.00 0.00 H new ATOM 0 HA LEU A 26 1.994 -2.334 2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.553 -0.828 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.941 0.477 2.377 1.00 0.00 H new ATOM 0 HG LEU A 26 3.521 -1.230 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.572 -2.513 3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.200 -3.054 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.447 -1.998 2.133 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.739 -0.122 4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.610 0.389 2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.481 1.039 4.051 1.00 0.00 H new ATOM 399 N ILE A 27 0.087 0.337 2.886 1.00 0.00 N ATOM 400 CA ILE A 27 -0.868 1.093 3.690 1.00 0.00 C ATOM 401 C ILE A 27 -2.076 0.207 3.970 1.00 0.00 C ATOM 402 O ILE A 27 -2.399 -0.091 5.121 1.00 0.00 O ATOM 403 CB ILE A 27 -1.309 2.350 2.940 1.00 0.00 C ATOM 404 CG1 ILE A 27 -0.186 3.390 2.987 1.00 0.00 C ATOM 405 CG2 ILE A 27 -2.565 2.923 3.601 1.00 0.00 C ATOM 406 CD1 ILE A 27 -0.216 4.237 1.713 1.00 0.00 C ATOM 0 H ILE A 27 0.091 0.564 1.892 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.402 1.396 4.627 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.528 2.098 1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.304 4.028 3.863 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.779 2.893 3.083 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.880 3.819 3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.363 2.182 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.347 3.177 4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.584 4.976 1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.077 3.593 0.845 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.177 4.746 1.637 1.00 0.00 H new ATOM 417 N LEU A 28 -2.743 -0.198 2.892 1.00 0.00 N ATOM 418 CA LEU A 28 -3.927 -1.041 2.995 1.00 0.00 C ATOM 419 C LEU A 28 -3.665 -2.206 3.945 1.00 0.00 C ATOM 420 O LEU A 28 -4.556 -2.629 4.683 1.00 0.00 O ATOM 421 CB LEU A 28 -4.325 -1.571 1.614 1.00 0.00 C ATOM 422 CG LEU A 28 -5.570 -0.830 1.117 1.00 0.00 C ATOM 423 CD1 LEU A 28 -5.763 -1.094 -0.378 1.00 0.00 C ATOM 424 CD2 LEU A 28 -6.800 -1.322 1.884 1.00 0.00 C ATOM 0 H LEU A 28 -2.482 0.045 1.937 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.746 -0.441 3.390 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.504 -1.435 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.524 -2.641 1.668 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.442 0.240 1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.649 -0.566 -0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.889 -0.741 -0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.888 -2.164 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.685 -0.794 1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.926 -2.392 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.666 -1.131 2.949 1.00 0.00 H new ATOM 435 N ALA A 29 -2.434 -2.705 3.938 1.00 0.00 N ATOM 436 CA ALA A 29 -2.067 -3.805 4.824 1.00 0.00 C ATOM 437 C ALA A 29 -1.992 -3.308 6.267 1.00 0.00 C ATOM 438 O ALA A 29 -2.463 -3.966 7.193 1.00 0.00 O ATOM 439 CB ALA A 29 -0.711 -4.382 4.412 1.00 0.00 C ATOM 0 H ALA A 29 -1.681 -2.371 3.337 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.826 -4.584 4.749 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.447 -5.202 5.080 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.769 -4.752 3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.050 -3.604 4.474 1.00 0.00 H new ATOM 445 N LEU A 30 -1.367 -2.148 6.438 1.00 0.00 N ATOM 446 CA LEU A 30 -1.193 -1.565 7.764 1.00 0.00 C ATOM 447 C LEU A 30 -2.506 -1.574 8.547 1.00 0.00 C ATOM 448 O LEU A 30 -2.508 -1.783 9.760 1.00 0.00 O ATOM 449 CB LEU A 30 -0.684 -0.127 7.641 1.00 0.00 C ATOM 450 CG LEU A 30 0.449 0.102 8.643 1.00 0.00 C ATOM 451 CD1 LEU A 30 1.727 -0.581 8.147 1.00 0.00 C ATOM 452 CD2 LEU A 30 0.702 1.605 8.787 1.00 0.00 C ATOM 0 H LEU A 30 -0.973 -1.594 5.677 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.463 -2.169 8.303 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.330 0.059 6.627 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.497 0.575 7.829 1.00 0.00 H new ATOM 0 HG LEU A 30 0.167 -0.319 9.608 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.530 -0.415 8.865 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.550 -1.651 8.042 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.011 -0.164 7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.509 1.771 9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.982 2.021 7.819 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.204 2.094 9.144 1.00 0.00 H new ATOM 463 N TRP A 31 -3.624 -1.363 7.855 1.00 0.00 N ATOM 464 CA TRP A 31 -4.925 -1.371 8.521 1.00 0.00 C ATOM 465 C TRP A 31 -5.312 -2.802 8.880 1.00 0.00 C ATOM 466 O TRP A 31 -5.734 -3.091 9.998 1.00 0.00 O ATOM 467 CB TRP A 31 -5.986 -0.770 7.595 1.00 0.00 C ATOM 468 CG TRP A 31 -5.949 0.725 7.693 1.00 0.00 C ATOM 469 CD1 TRP A 31 -4.834 1.481 7.584 1.00 0.00 C ATOM 470 CD2 TRP A 31 -7.053 1.651 7.910 1.00 0.00 C ATOM 471 NE1 TRP A 31 -5.182 2.812 7.723 1.00 0.00 N ATOM 472 CE2 TRP A 31 -6.538 2.969 7.926 1.00 0.00 C ATOM 473 CE3 TRP A 31 -8.436 1.477 8.096 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -7.366 4.075 8.120 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -9.273 2.588 8.290 1.00 0.00 C ATOM 476 CH2 TRP A 31 -8.739 3.885 8.301 1.00 0.00 C ATOM 0 H TRP A 31 -3.657 -1.187 6.851 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.863 -0.775 9.431 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.804 -1.082 6.566 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.974 -1.138 7.870 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.835 1.107 7.416 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.517 3.584 7.681 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -8.857 0.483 8.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.949 5.071 8.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -10.334 2.443 8.432 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -9.388 4.736 8.449 1.00 0.00 H new ATOM 486 N LYS A 32 -5.181 -3.688 7.908 1.00 0.00 N ATOM 487 CA LYS A 32 -5.549 -5.076 8.145 1.00 0.00 C ATOM 488 C LYS A 32 -4.865 -5.534 9.429 1.00 0.00 C ATOM 489 O LYS A 32 -5.508 -6.078 10.325 1.00 0.00 O ATOM 490 CB LYS A 32 -5.109 -5.960 6.974 1.00 0.00 C ATOM 491 CG LYS A 32 -5.830 -5.517 5.698 1.00 0.00 C ATOM 492 CD LYS A 32 -6.425 -6.740 4.996 1.00 0.00 C ATOM 493 CE LYS A 32 -7.600 -7.283 5.814 1.00 0.00 C ATOM 494 NZ LYS A 32 -8.866 -7.087 5.052 1.00 0.00 N ATOM 0 H LYS A 32 -4.833 -3.482 6.972 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.632 -5.160 8.239 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.030 -5.890 6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -5.336 -7.004 7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.619 -4.805 5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.134 -5.006 5.033 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.760 -6.469 3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.663 -7.511 4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.451 -8.342 6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.657 -6.770 6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.665 -7.455 5.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.009 -6.073 4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.809 -7.596 4.147 1.00 0.00 H new ATOM 504 N ILE A 33 -3.559 -5.323 9.506 1.00 0.00 N ATOM 505 CA ILE A 33 -2.793 -5.727 10.682 1.00 0.00 C ATOM 506 C ILE A 33 -2.974 -4.745 11.844 1.00 0.00 C ATOM 507 O ILE A 33 -2.301 -4.868 12.868 1.00 0.00 O ATOM 508 CB ILE A 33 -1.309 -5.812 10.320 1.00 0.00 C ATOM 509 CG1 ILE A 33 -1.114 -6.832 9.196 1.00 0.00 C ATOM 510 CG2 ILE A 33 -0.501 -6.243 11.545 1.00 0.00 C ATOM 511 CD1 ILE A 33 0.277 -6.655 8.582 1.00 0.00 C ATOM 0 H ILE A 33 -3.007 -4.877 8.773 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.163 -6.701 11.002 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.964 -4.833 9.988 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.225 -7.844 9.585 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.880 -6.698 8.432 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.555 -6.302 11.282 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.636 -5.514 12.344 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.846 -7.220 11.883 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.416 -7.381 7.781 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.371 -5.647 8.178 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.036 -6.810 9.349 1.00 0.00 H new ATOM 522 N GLY A 34 -3.872 -3.771 11.687 1.00 0.00 N ATOM 523 CA GLY A 34 -4.100 -2.785 12.747 1.00 0.00 C ATOM 524 C GLY A 34 -5.584 -2.469 12.926 1.00 0.00 C ATOM 525 O GLY A 34 -6.186 -2.823 13.937 1.00 0.00 O ATOM 0 H GLY A 34 -4.444 -3.643 10.852 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.694 -3.162 13.686 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.560 -1.868 12.511 1.00 0.00 H new