USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 Set 1.1: A 26 ASN : amide:sc= 0.374 K(o=2.9,f=-6.6!) USER MOD Set 1.2: A 29 THR OG1 : rot -67:sc= 1.77 USER MOD Set 1.3: A 31 THR OG1 : rot 102:sc= 0.735 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -69:sc= 0.859 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0.0599 (180deg=0.0599) USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00205 USER MOD Single : A 27 HIS : no HE2:sc= -1.32 K(o=-1.3,f=-4.5!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 32 THR OG1 : rot 38:sc= 0.601 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0493 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.168 0.058 -9.919 1.00 0.00 N ATOM 86 CA PRO A 9 6.466 -0.231 -10.536 1.00 0.00 C ATOM 87 C PRO A 9 7.625 -0.033 -9.566 1.00 0.00 C ATOM 88 O PRO A 9 7.606 0.879 -8.738 1.00 0.00 O ATOM 89 CB PRO A 9 6.547 0.781 -11.681 1.00 0.00 C ATOM 90 CG PRO A 9 5.669 1.907 -11.255 1.00 0.00 C ATOM 91 CD PRO A 9 4.557 1.285 -10.457 1.00 0.00 C ATOM 0 HA PRO A 9 6.542 -1.269 -10.860 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.572 1.117 -11.841 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.204 0.345 -12.619 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.223 2.629 -10.655 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.277 2.444 -12.118 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.215 1.946 -9.661 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.691 1.063 -11.080 1.00 0.00 H new ATOM 99 N TYR A 10 8.634 -0.890 -9.673 1.00 0.00 N ATOM 100 CA TYR A 10 9.802 -0.810 -8.804 1.00 0.00 C ATOM 101 C TYR A 10 10.145 0.642 -8.485 1.00 0.00 C ATOM 102 O TYR A 10 10.210 1.486 -9.377 1.00 0.00 O ATOM 103 CB TYR A 10 11.001 -1.497 -9.461 1.00 0.00 C ATOM 104 CG TYR A 10 12.251 -1.475 -8.611 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.909 -0.282 -8.340 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.774 -2.647 -8.080 1.00 0.00 C ATOM 107 CE1 TYR A 10 14.052 -0.257 -7.565 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.916 -2.632 -7.303 1.00 0.00 C ATOM 109 CZ TYR A 10 14.552 -1.435 -7.048 1.00 0.00 C ATOM 110 OH TYR A 10 15.690 -1.414 -6.275 1.00 0.00 O ATOM 0 H TYR A 10 8.667 -1.649 -10.354 1.00 0.00 H new ATOM 0 HA TYR A 10 9.565 -1.322 -7.871 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.740 -2.532 -9.682 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.211 -1.011 -10.414 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.520 0.642 -8.742 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.279 -3.586 -8.278 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.552 0.679 -7.365 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.309 -3.553 -6.897 1.00 0.00 H new ATOM 0 HH TYR A 10 15.908 -2.326 -5.989 1.00 0.00 H new ATOM 120 N GLY A 11 10.364 0.924 -7.205 1.00 0.00 N ATOM 121 CA GLY A 11 10.699 2.273 -6.789 1.00 0.00 C ATOM 122 C GLY A 11 9.520 2.998 -6.171 1.00 0.00 C ATOM 123 O GLY A 11 9.680 3.748 -5.207 1.00 0.00 O ATOM 0 H GLY A 11 10.315 0.242 -6.448 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.517 2.236 -6.069 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.058 2.837 -7.650 1.00 0.00 H new ATOM 127 N TRP A 12 8.334 2.778 -6.726 1.00 0.00 N ATOM 128 CA TRP A 12 7.124 3.418 -6.224 1.00 0.00 C ATOM 129 C TRP A 12 6.470 2.569 -5.139 1.00 0.00 C ATOM 130 O TRP A 12 6.702 1.364 -5.058 1.00 0.00 O ATOM 131 CB TRP A 12 6.136 3.656 -7.368 1.00 0.00 C ATOM 132 CG TRP A 12 6.610 4.675 -8.359 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.395 4.450 -9.454 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.329 6.079 -8.345 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.620 5.630 -10.121 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.976 6.644 -9.462 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.593 6.913 -7.500 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.909 8.004 -9.751 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.528 8.263 -7.789 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.182 8.797 -8.907 1.00 0.00 C ATOM 0 H TRP A 12 8.184 2.161 -7.524 1.00 0.00 H new ATOM 0 HA TRP A 12 7.403 4.378 -5.789 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.956 2.713 -7.885 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.182 3.980 -6.953 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.782 3.487 -9.752 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.176 5.734 -10.969 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.084 6.510 -6.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.413 8.418 -10.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.963 8.918 -7.142 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.111 9.856 -9.106 1.00 0.00 H new ATOM 151 N GLU A 13 5.651 3.207 -4.308 1.00 0.00 N ATOM 152 CA GLU A 13 4.965 2.509 -3.227 1.00 0.00 C ATOM 153 C GLU A 13 3.713 3.269 -2.798 1.00 0.00 C ATOM 154 O GLU A 13 3.772 4.458 -2.490 1.00 0.00 O ATOM 155 CB GLU A 13 5.901 2.329 -2.031 1.00 0.00 C ATOM 156 CG GLU A 13 5.251 1.628 -0.850 1.00 0.00 C ATOM 157 CD GLU A 13 5.380 0.119 -0.925 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.525 -0.380 -0.906 1.00 0.00 O ATOM 159 OE2 GLU A 13 4.337 -0.563 -1.004 1.00 0.00 O ATOM 0 H GLU A 13 5.447 4.205 -4.363 1.00 0.00 H new ATOM 0 HA GLU A 13 4.666 1.528 -3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.774 1.758 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.259 3.307 -1.710 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.707 1.983 0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.196 1.897 -0.808 1.00 0.00 H new ATOM 166 N GLU A 14 2.581 2.571 -2.782 1.00 0.00 N ATOM 167 CA GLU A 14 1.315 3.180 -2.392 1.00 0.00 C ATOM 168 C GLU A 14 1.245 3.370 -0.879 1.00 0.00 C ATOM 169 O GLU A 14 1.198 2.400 -0.123 1.00 0.00 O ATOM 170 CB GLU A 14 0.142 2.318 -2.863 1.00 0.00 C ATOM 171 CG GLU A 14 -0.357 2.675 -4.253 1.00 0.00 C ATOM 172 CD GLU A 14 -1.837 2.399 -4.431 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.578 2.466 -3.428 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.254 2.116 -5.574 1.00 0.00 O ATOM 0 H GLU A 14 2.515 1.585 -3.034 1.00 0.00 H new ATOM 0 HA GLU A 14 1.251 4.159 -2.867 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.445 1.271 -2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.680 2.419 -2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.163 3.730 -4.445 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.206 2.107 -4.994 1.00 0.00 H new ATOM 181 N ALA A 15 1.240 4.626 -0.446 1.00 0.00 N ATOM 182 CA ALA A 15 1.175 4.944 0.975 1.00 0.00 C ATOM 183 C ALA A 15 -0.049 5.797 1.291 1.00 0.00 C ATOM 184 O ALA A 15 -0.380 6.723 0.551 1.00 0.00 O ATOM 185 CB ALA A 15 2.445 5.656 1.415 1.00 0.00 C ATOM 0 H ALA A 15 1.280 5.440 -1.059 1.00 0.00 H new ATOM 0 HA ALA A 15 1.086 4.009 1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.383 5.887 2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.305 5.011 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.559 6.580 0.849 1.00 0.00 H new ATOM 191 N TYR A 16 -0.717 5.479 2.394 1.00 0.00 N ATOM 192 CA TYR A 16 -1.906 6.214 2.807 1.00 0.00 C ATOM 193 C TYR A 16 -1.618 7.070 4.036 1.00 0.00 C ATOM 194 O TYR A 16 -0.660 6.824 4.769 1.00 0.00 O ATOM 195 CB TYR A 16 -3.053 5.246 3.103 1.00 0.00 C ATOM 196 CG TYR A 16 -3.382 4.326 1.949 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.479 3.358 1.527 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.596 4.425 1.280 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.775 2.516 0.473 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.901 3.586 0.226 1.00 0.00 C ATOM 201 CZ TYR A 16 -3.987 2.634 -0.174 1.00 0.00 C ATOM 202 OH TYR A 16 -4.286 1.796 -1.224 1.00 0.00 O ATOM 0 H TYR A 16 -0.455 4.716 3.019 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.197 6.872 1.988 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.794 4.644 3.974 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.942 5.819 3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.529 3.262 2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.313 5.171 1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.061 1.769 0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.850 3.675 -0.282 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.711 2.011 -1.988 1.00 0.00 H new ATOM 212 N THR A 17 -2.457 8.078 4.257 1.00 0.00 N ATOM 213 CA THR A 17 -2.294 8.972 5.396 1.00 0.00 C ATOM 214 C THR A 17 -3.217 8.576 6.543 1.00 0.00 C ATOM 215 O THR A 17 -4.225 7.902 6.335 1.00 0.00 O ATOM 216 CB THR A 17 -2.577 10.436 5.008 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.942 10.579 4.599 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.656 10.884 3.883 1.00 0.00 C ATOM 0 H THR A 17 -3.256 8.295 3.662 1.00 0.00 H new ATOM 0 HA THR A 17 -1.257 8.883 5.720 1.00 0.00 H new ATOM 0 HB THR A 17 -2.392 11.063 5.880 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.115 11.513 4.356 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.874 11.921 3.626 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.619 10.801 4.207 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.815 10.252 3.009 1.00 0.00 H new ATOM 226 N ALA A 18 -2.866 8.999 7.753 1.00 0.00 N ATOM 227 CA ALA A 18 -3.665 8.689 8.932 1.00 0.00 C ATOM 228 C ALA A 18 -5.150 8.896 8.658 1.00 0.00 C ATOM 229 O ALA A 18 -6.001 8.273 9.294 1.00 0.00 O ATOM 230 CB ALA A 18 -3.220 9.543 10.110 1.00 0.00 C ATOM 0 H ALA A 18 -2.034 9.557 7.942 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.511 7.639 9.180 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.825 9.301 10.984 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.171 9.343 10.328 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.345 10.597 9.863 1.00 0.00 H new ATOM 236 N ASP A 19 -5.456 9.773 7.708 1.00 0.00 N ATOM 237 CA ASP A 19 -6.840 10.061 7.350 1.00 0.00 C ATOM 238 C ASP A 19 -7.431 8.931 6.513 1.00 0.00 C ATOM 239 O ASP A 19 -8.559 8.499 6.744 1.00 0.00 O ATOM 240 CB ASP A 19 -6.926 11.381 6.581 1.00 0.00 C ATOM 241 CG ASP A 19 -8.343 11.715 6.161 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.255 11.603 7.007 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.542 12.087 4.985 1.00 0.00 O ATOM 0 H ASP A 19 -4.764 10.297 7.172 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.417 10.147 8.270 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.535 12.186 7.203 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.292 11.325 5.696 1.00 0.00 H new ATOM 248 N GLY A 20 -6.660 8.458 5.538 1.00 0.00 N ATOM 249 CA GLY A 20 -7.125 7.384 4.680 1.00 0.00 C ATOM 250 C GLY A 20 -6.762 7.605 3.225 1.00 0.00 C ATOM 251 O GLY A 20 -6.706 6.657 2.441 1.00 0.00 O ATOM 0 H GLY A 20 -5.722 8.799 5.327 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.696 6.441 5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.207 7.293 4.771 1.00 0.00 H new ATOM 255 N ILE A 21 -6.515 8.860 2.863 1.00 0.00 N ATOM 256 CA ILE A 21 -6.157 9.202 1.492 1.00 0.00 C ATOM 257 C ILE A 21 -5.020 8.320 0.985 1.00 0.00 C ATOM 258 O ILE A 21 -4.274 7.737 1.771 1.00 0.00 O ATOM 259 CB ILE A 21 -5.738 10.679 1.372 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.905 11.594 1.751 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.259 10.980 -0.040 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.468 12.959 2.235 1.00 0.00 C ATOM 0 H ILE A 21 -6.556 9.656 3.500 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.045 9.034 0.882 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.915 10.866 2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.557 11.715 0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.496 11.113 2.530 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.966 12.028 -0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.403 10.348 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.064 10.781 -0.748 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.346 13.554 2.486 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.840 12.848 3.119 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.903 13.460 1.449 1.00 0.00 H new ATOM 274 N LYS A 22 -4.893 8.229 -0.335 1.00 0.00 N ATOM 275 CA LYS A 22 -3.846 7.422 -0.949 1.00 0.00 C ATOM 276 C LYS A 22 -2.967 8.273 -1.861 1.00 0.00 C ATOM 277 O LYS A 22 -3.469 9.057 -2.667 1.00 0.00 O ATOM 278 CB LYS A 22 -4.463 6.271 -1.747 1.00 0.00 C ATOM 279 CG LYS A 22 -3.469 5.549 -2.640 1.00 0.00 C ATOM 280 CD LYS A 22 -3.408 6.172 -4.024 1.00 0.00 C ATOM 281 CE LYS A 22 -4.597 5.755 -4.877 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.964 6.804 -5.868 1.00 0.00 N ATOM 0 H LYS A 22 -5.503 8.705 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.224 7.012 -0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.903 5.554 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.275 6.660 -2.361 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.480 5.578 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.750 4.499 -2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.386 7.258 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.483 5.874 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.361 4.828 -5.400 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.452 5.549 -4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.778 6.482 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.213 7.681 -5.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.157 6.983 -6.499 1.00 0.00 H new ATOM 296 N TYR A 23 -1.656 8.113 -1.728 1.00 0.00 N ATOM 297 CA TYR A 23 -0.707 8.867 -2.539 1.00 0.00 C ATOM 298 C TYR A 23 0.420 7.967 -3.037 1.00 0.00 C ATOM 299 O TYR A 23 0.660 6.892 -2.489 1.00 0.00 O ATOM 300 CB TYR A 23 -0.128 10.031 -1.734 1.00 0.00 C ATOM 301 CG TYR A 23 0.701 9.593 -0.547 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.099 9.259 0.660 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.085 9.513 -0.632 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.851 8.859 1.747 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.845 9.113 0.449 1.00 0.00 C ATOM 306 CZ TYR A 23 2.224 8.787 1.637 1.00 0.00 C ATOM 307 OH TYR A 23 2.978 8.389 2.716 1.00 0.00 O ATOM 0 H TYR A 23 -1.225 7.468 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.240 9.262 -3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.489 10.645 -2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.945 10.661 -1.383 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.976 9.313 0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.575 9.768 -1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.367 8.604 2.678 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.920 9.056 0.365 1.00 0.00 H new ATOM 0 HH TYR A 23 3.927 8.391 2.471 1.00 0.00 H new ATOM 317 N PHE A 24 1.109 8.417 -4.081 1.00 0.00 N ATOM 318 CA PHE A 24 2.211 7.654 -4.655 1.00 0.00 C ATOM 319 C PHE A 24 3.553 8.292 -4.308 1.00 0.00 C ATOM 320 O PHE A 24 3.742 9.496 -4.478 1.00 0.00 O ATOM 321 CB PHE A 24 2.056 7.559 -6.175 1.00 0.00 C ATOM 322 CG PHE A 24 0.737 6.985 -6.609 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.411 7.760 -6.584 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.646 5.672 -7.041 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.626 7.235 -6.982 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.566 5.142 -7.441 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.703 5.924 -7.412 1.00 0.00 C ATOM 0 H PHE A 24 0.924 9.306 -4.546 1.00 0.00 H new ATOM 0 HA PHE A 24 2.185 6.650 -4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.170 8.553 -6.607 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.861 6.943 -6.576 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.356 8.786 -6.250 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.532 5.055 -7.065 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.514 7.849 -6.957 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.623 4.117 -7.776 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.651 5.512 -7.725 1.00 0.00 H new ATOM 337 N ILE A 25 4.480 7.475 -3.821 1.00 0.00 N ATOM 338 CA ILE A 25 5.805 7.959 -3.450 1.00 0.00 C ATOM 339 C ILE A 25 6.899 7.127 -4.111 1.00 0.00 C ATOM 340 O ILE A 25 6.831 5.899 -4.132 1.00 0.00 O ATOM 341 CB ILE A 25 6.007 7.932 -1.923 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.328 8.608 -1.550 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.973 6.501 -1.409 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.444 8.935 -0.078 1.00 0.00 C ATOM 0 H ILE A 25 4.339 6.476 -3.674 1.00 0.00 H new ATOM 0 HA ILE A 25 5.874 8.989 -3.799 1.00 0.00 H new ATOM 0 HB ILE A 25 5.193 8.484 -1.453 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.154 7.956 -1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.433 9.527 -2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.117 6.499 -0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.009 6.052 -1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.769 5.925 -1.882 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.405 9.412 0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.639 9.612 0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.372 8.017 0.505 1.00 0.00 H new ATOM 356 N ASN A 26 7.908 7.805 -4.647 1.00 0.00 N ATOM 357 CA ASN A 26 9.018 7.129 -5.308 1.00 0.00 C ATOM 358 C ASN A 26 10.271 7.165 -4.439 1.00 0.00 C ATOM 359 O ASN A 26 10.997 8.159 -4.418 1.00 0.00 O ATOM 360 CB ASN A 26 9.305 7.778 -6.663 1.00 0.00 C ATOM 361 CG ASN A 26 10.418 7.076 -7.417 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.586 7.452 -7.314 1.00 0.00 O ATOM 363 ND2 ASN A 26 10.060 6.050 -8.180 1.00 0.00 N ATOM 0 H ASN A 26 7.980 8.822 -4.637 1.00 0.00 H new ATOM 0 HA ASN A 26 8.735 6.088 -5.465 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.398 7.767 -7.267 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.575 8.823 -6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.765 5.539 -8.711 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.080 5.773 -8.235 1.00 0.00 H new ATOM 370 N HIS A 27 10.520 6.073 -3.722 1.00 0.00 N ATOM 371 CA HIS A 27 11.686 5.978 -2.852 1.00 0.00 C ATOM 372 C HIS A 27 12.968 6.267 -3.628 1.00 0.00 C ATOM 373 O HIS A 27 13.831 7.014 -3.166 1.00 0.00 O ATOM 374 CB HIS A 27 11.763 4.590 -2.215 1.00 0.00 C ATOM 375 CG HIS A 27 10.469 4.135 -1.614 1.00 0.00 C ATOM 376 ND1 HIS A 27 9.820 4.826 -0.613 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.703 3.051 -1.880 1.00 0.00 C ATOM 378 CE1 HIS A 27 8.711 4.186 -0.288 1.00 0.00 C ATOM 379 NE2 HIS A 27 8.616 3.106 -1.042 1.00 0.00 N ATOM 0 H HIS A 27 9.929 5.242 -3.727 1.00 0.00 H new ATOM 0 HA HIS A 27 11.582 6.725 -2.065 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.077 3.869 -2.970 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.531 4.596 -1.442 1.00 0.00 H new ATOM 0 HD1 HIS A 27 10.145 5.695 -0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.908 2.286 -2.614 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.002 4.494 0.466 1.00 0.00 H new ATOM 387 N VAL A 28 13.086 5.668 -4.809 1.00 0.00 N ATOM 388 CA VAL A 28 14.262 5.861 -5.649 1.00 0.00 C ATOM 389 C VAL A 28 14.682 7.326 -5.679 1.00 0.00 C ATOM 390 O VAL A 28 15.871 7.643 -5.721 1.00 0.00 O ATOM 391 CB VAL A 28 14.007 5.382 -7.091 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.242 5.596 -7.952 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.588 3.920 -7.099 1.00 0.00 C ATOM 0 H VAL A 28 12.382 5.045 -5.205 1.00 0.00 H new ATOM 0 HA VAL A 28 15.063 5.265 -5.212 1.00 0.00 H new ATOM 0 HB VAL A 28 13.194 5.972 -7.513 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.042 5.252 -8.967 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.493 6.657 -7.972 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.078 5.033 -7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.412 3.598 -8.125 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.379 3.313 -6.658 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.673 3.801 -6.519 1.00 0.00 H new ATOM 403 N THR A 29 13.697 8.219 -5.658 1.00 0.00 N ATOM 404 CA THR A 29 13.964 9.652 -5.683 1.00 0.00 C ATOM 405 C THR A 29 13.177 10.377 -4.597 1.00 0.00 C ATOM 406 O THR A 29 12.950 11.583 -4.683 1.00 0.00 O ATOM 407 CB THR A 29 13.612 10.265 -7.051 1.00 0.00 C ATOM 408 OG1 THR A 29 12.309 9.833 -7.461 1.00 0.00 O ATOM 409 CG2 THR A 29 14.637 9.867 -8.102 1.00 0.00 C ATOM 0 H THR A 29 12.707 7.975 -5.624 1.00 0.00 H new ATOM 0 HA THR A 29 15.031 9.778 -5.500 1.00 0.00 H new ATOM 0 HB THR A 29 13.620 11.350 -6.951 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.326 8.871 -7.645 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.367 10.312 -9.060 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.623 10.222 -7.802 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.656 8.781 -8.199 1.00 0.00 H new ATOM 417 N GLN A 30 12.765 9.633 -3.575 1.00 0.00 N ATOM 418 CA GLN A 30 12.003 10.207 -2.472 1.00 0.00 C ATOM 419 C GLN A 30 11.084 11.319 -2.965 1.00 0.00 C ATOM 420 O GLN A 30 11.061 12.415 -2.404 1.00 0.00 O ATOM 421 CB GLN A 30 12.949 10.749 -1.399 1.00 0.00 C ATOM 422 CG GLN A 30 13.322 9.722 -0.342 1.00 0.00 C ATOM 423 CD GLN A 30 14.287 10.272 0.691 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.960 11.275 0.456 1.00 0.00 O ATOM 425 NE2 GLN A 30 14.358 9.615 1.843 1.00 0.00 N ATOM 0 H GLN A 30 12.946 8.633 -3.488 1.00 0.00 H new ATOM 0 HA GLN A 30 11.388 9.418 -2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.858 11.112 -1.878 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.481 11.605 -0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.418 9.377 0.159 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.770 8.854 -0.826 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.781 8.788 1.995 1.00 0.00 H new ATOM 0 HE22 GLN A 30 14.989 9.938 2.576 1.00 0.00 H new ATOM 434 N THR A 31 10.327 11.031 -4.019 1.00 0.00 N ATOM 435 CA THR A 31 9.407 12.007 -4.589 1.00 0.00 C ATOM 436 C THR A 31 7.962 11.674 -4.234 1.00 0.00 C ATOM 437 O THR A 31 7.528 10.529 -4.361 1.00 0.00 O ATOM 438 CB THR A 31 9.543 12.078 -6.122 1.00 0.00 C ATOM 439 OG1 THR A 31 10.925 12.152 -6.489 1.00 0.00 O ATOM 440 CG2 THR A 31 8.801 13.286 -6.676 1.00 0.00 C ATOM 0 H THR A 31 10.333 10.129 -4.495 1.00 0.00 H new ATOM 0 HA THR A 31 9.669 12.975 -4.162 1.00 0.00 H new ATOM 0 HB THR A 31 9.103 11.175 -6.545 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.230 11.272 -6.794 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.911 13.315 -7.760 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.744 13.212 -6.421 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.216 14.197 -6.245 1.00 0.00 H new ATOM 448 N THR A 32 7.220 12.683 -3.787 1.00 0.00 N ATOM 449 CA THR A 32 5.824 12.497 -3.412 1.00 0.00 C ATOM 450 C THR A 32 4.890 13.109 -4.450 1.00 0.00 C ATOM 451 O THR A 32 4.903 14.319 -4.674 1.00 0.00 O ATOM 452 CB THR A 32 5.524 13.121 -2.037 1.00 0.00 C ATOM 453 OG1 THR A 32 5.788 14.529 -2.069 1.00 0.00 O ATOM 454 CG2 THR A 32 6.364 12.468 -0.950 1.00 0.00 C ATOM 0 H THR A 32 7.563 13.637 -3.676 1.00 0.00 H new ATOM 0 HA THR A 32 5.651 11.422 -3.360 1.00 0.00 H new ATOM 0 HB THR A 32 4.471 12.954 -1.810 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.511 14.894 -2.935 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.134 12.926 0.012 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.139 11.402 -0.907 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.422 12.607 -1.174 1.00 0.00 H new ATOM 462 N SER A 33 4.080 12.264 -5.082 1.00 0.00 N ATOM 463 CA SER A 33 3.141 12.722 -6.099 1.00 0.00 C ATOM 464 C SER A 33 1.875 11.872 -6.091 1.00 0.00 C ATOM 465 O SER A 33 1.891 10.719 -5.661 1.00 0.00 O ATOM 466 CB SER A 33 3.793 12.675 -7.482 1.00 0.00 C ATOM 467 OG SER A 33 5.065 13.299 -7.469 1.00 0.00 O ATOM 0 H SER A 33 4.056 11.259 -4.907 1.00 0.00 H new ATOM 0 HA SER A 33 2.867 13.752 -5.869 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.896 11.639 -7.803 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.149 13.171 -8.208 1.00 0.00 H new ATOM 0 HG SER A 33 5.461 13.254 -8.364 1.00 0.00 H new ATOM 473 N TRP A 34 0.779 12.450 -6.569 1.00 0.00 N ATOM 474 CA TRP A 34 -0.498 11.746 -6.618 1.00 0.00 C ATOM 475 C TRP A 34 -0.902 11.451 -8.058 1.00 0.00 C ATOM 476 O TRP A 34 -1.499 12.292 -8.730 1.00 0.00 O ATOM 477 CB TRP A 34 -1.585 12.572 -5.929 1.00 0.00 C ATOM 478 CG TRP A 34 -1.076 13.382 -4.776 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.182 14.413 -4.829 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.428 13.226 -3.397 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.043 14.907 -3.567 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.711 14.196 -2.671 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.282 12.362 -2.705 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.822 14.324 -1.289 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.391 12.490 -1.334 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.665 13.465 -0.637 1.00 0.00 C ATOM 0 H TRP A 34 0.749 13.404 -6.928 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.383 10.798 -6.092 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.041 13.240 -6.660 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.370 11.903 -5.575 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.280 14.786 -5.731 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.669 15.678 -3.335 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.847 11.608 -3.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.263 15.075 -0.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.047 11.827 -0.790 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.773 13.540 0.435 1.00 0.00 H new ATOM 497 N ILE A 35 -0.573 10.251 -8.526 1.00 0.00 N ATOM 498 CA ILE A 35 -0.903 9.845 -9.886 1.00 0.00 C ATOM 499 C ILE A 35 -0.851 8.329 -10.035 1.00 0.00 C ATOM 500 O ILE A 35 -0.353 7.624 -9.156 1.00 0.00 O ATOM 501 CB ILE A 35 0.051 10.484 -10.912 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.492 10.440 -10.397 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.368 11.916 -11.206 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.528 10.468 -11.498 1.00 0.00 C ATOM 0 H ILE A 35 -0.078 9.543 -7.983 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.918 10.192 -10.081 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.002 9.914 -11.839 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.658 11.287 -9.732 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.629 9.537 -9.803 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.316 12.353 -11.933 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.380 11.923 -11.611 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.341 12.499 -10.286 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.526 10.434 -11.060 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.389 9.606 -12.151 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.417 11.384 -12.078 1.00 0.00 H new ATOM 516 N HIS A 36 -1.367 7.831 -11.155 1.00 0.00 N ATOM 517 CA HIS A 36 -1.378 6.397 -11.421 1.00 0.00 C ATOM 518 C HIS A 36 -0.389 6.043 -12.528 1.00 0.00 C ATOM 519 O HIS A 36 -0.733 6.000 -13.710 1.00 0.00 O ATOM 520 CB HIS A 36 -2.783 5.939 -11.810 1.00 0.00 C ATOM 521 CG HIS A 36 -3.081 4.523 -11.424 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.441 3.439 -11.986 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.955 4.017 -10.523 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.910 2.327 -11.450 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.829 2.650 -10.558 1.00 0.00 N ATOM 0 H HIS A 36 -1.783 8.400 -11.893 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.076 5.881 -10.509 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.514 6.597 -11.339 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.906 6.046 -12.888 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.626 4.583 -9.894 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.596 1.324 -11.699 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.359 1.991 -9.988 1.00 0.00 H new ATOM 533 N PRO A 37 0.868 5.785 -12.139 1.00 0.00 N ATOM 534 CA PRO A 37 1.931 5.430 -13.084 1.00 0.00 C ATOM 535 C PRO A 37 1.730 4.046 -13.691 1.00 0.00 C ATOM 536 O PRO A 37 2.532 3.593 -14.508 1.00 0.00 O ATOM 537 CB PRO A 37 3.196 5.458 -12.221 1.00 0.00 C ATOM 538 CG PRO A 37 2.715 5.196 -10.836 1.00 0.00 C ATOM 539 CD PRO A 37 1.348 5.818 -10.748 1.00 0.00 C ATOM 0 HA PRO A 37 1.964 6.110 -13.935 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.911 4.700 -12.542 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.701 6.422 -12.289 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.671 4.126 -10.634 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.390 5.632 -10.099 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.693 5.255 -10.083 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.394 6.837 -10.363 1.00 0.00 H new