USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 7 TYR OH : rot 166:sc= 0.254 USER MOD Set 1.2: A 11 ASN : amide:sc= 0.248 X(o=0.5,f=0.29) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-0.79) USER MOD Single : A 19 GLN : amide:sc= 0.518 K(o=0.52,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.472 X(o=-0.47,f=-0.054) USER MOD Single : A 23 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 30 MET CE :methyl -161:sc= -0.0307 (180deg=-0.258) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.932 3.455 2.781 1.00 0.00 N ATOM 91 CA TYR A 7 -5.802 3.188 1.642 1.00 0.00 C ATOM 92 C TYR A 7 -6.066 4.464 0.847 1.00 0.00 C ATOM 93 O TYR A 7 -6.215 5.543 1.422 1.00 0.00 O ATOM 94 CB TYR A 7 -7.126 2.582 2.111 1.00 0.00 C ATOM 95 CG TYR A 7 -7.933 1.958 0.995 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.548 0.753 0.422 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.080 2.576 0.515 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.283 0.181 -0.599 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.822 2.011 -0.505 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.419 0.813 -1.059 1.00 0.00 C ATOM 101 OH TYR A 7 -10.154 0.247 -2.075 1.00 0.00 O ATOM 0 HA TYR A 7 -5.296 2.474 0.992 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.922 1.825 2.868 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.723 3.359 2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.659 0.255 0.780 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.398 3.514 0.946 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.969 -0.756 -1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.712 2.504 -0.866 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.028 0.686 -2.130 1.00 0.00 H new ATOM 111 N PRO A 8 -6.123 4.360 -0.493 1.00 0.00 N ATOM 112 CA PRO A 8 -6.363 5.502 -1.364 1.00 0.00 C ATOM 113 C PRO A 8 -7.846 5.729 -1.638 1.00 0.00 C ATOM 114 O PRO A 8 -8.450 5.032 -2.453 1.00 0.00 O ATOM 115 CB PRO A 8 -5.638 5.092 -2.641 1.00 0.00 C ATOM 116 CG PRO A 8 -5.763 3.602 -2.692 1.00 0.00 C ATOM 117 CD PRO A 8 -5.951 3.119 -1.270 1.00 0.00 C ATOM 0 HA PRO A 8 -6.018 6.440 -0.929 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.089 5.557 -3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.593 5.400 -2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.609 3.308 -3.313 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.872 3.156 -3.135 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.821 2.468 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.089 2.548 -0.925 1.00 0.00 H new ATOM 125 N GLY A 9 -8.427 6.710 -0.954 1.00 0.00 N ATOM 126 CA GLY A 9 -9.834 7.010 -1.143 1.00 0.00 C ATOM 127 C GLY A 9 -10.726 5.827 -0.840 1.00 0.00 C ATOM 128 O GLY A 9 -10.252 4.697 -0.742 1.00 0.00 O ATOM 0 H GLY A 9 -7.949 7.301 -0.274 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.113 7.845 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.999 7.330 -2.172 1.00 0.00 H new ATOM 132 N ASP A 10 -12.026 6.082 -0.710 1.00 0.00 N ATOM 133 CA ASP A 10 -12.983 5.017 -0.437 1.00 0.00 C ATOM 134 C ASP A 10 -12.771 3.864 -1.412 1.00 0.00 C ATOM 135 O ASP A 10 -13.036 2.705 -1.094 1.00 0.00 O ATOM 136 CB ASP A 10 -14.416 5.545 -0.547 1.00 0.00 C ATOM 137 CG ASP A 10 -14.997 5.924 0.800 1.00 0.00 C ATOM 138 OD1 ASP A 10 -15.363 5.010 1.568 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.088 7.137 1.088 1.00 0.00 O ATOM 0 H ASP A 10 -12.437 7.012 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.824 4.656 0.579 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.430 6.415 -1.204 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.046 4.785 -1.010 1.00 0.00 H new ATOM 144 N ASN A 11 -12.275 4.199 -2.601 1.00 0.00 N ATOM 145 CA ASN A 11 -12.003 3.206 -3.629 1.00 0.00 C ATOM 146 C ASN A 11 -11.413 3.862 -4.873 1.00 0.00 C ATOM 147 O ASN A 11 -12.099 4.043 -5.879 1.00 0.00 O ATOM 148 CB ASN A 11 -13.278 2.442 -3.991 1.00 0.00 C ATOM 149 CG ASN A 11 -12.994 1.022 -4.437 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.352 0.251 -3.723 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.472 0.668 -5.624 1.00 0.00 N ATOM 0 H ASN A 11 -12.053 5.157 -2.874 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.274 2.500 -3.231 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.944 2.423 -3.128 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.802 2.972 -4.786 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.312 -0.275 -5.977 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.999 1.339 -6.183 1.00 0.00 H new ATOM 158 N ALA A 12 -10.134 4.214 -4.793 1.00 0.00 N ATOM 159 CA ALA A 12 -9.443 4.850 -5.908 1.00 0.00 C ATOM 160 C ALA A 12 -9.418 3.937 -7.130 1.00 0.00 C ATOM 161 O ALA A 12 -9.800 2.769 -7.053 1.00 0.00 O ATOM 162 CB ALA A 12 -8.028 5.231 -5.499 1.00 0.00 C ATOM 0 H ALA A 12 -9.555 4.069 -3.966 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.988 5.755 -6.176 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.521 5.705 -6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.066 5.926 -4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.481 4.336 -5.204 1.00 0.00 H new ATOM 168 N THR A 13 -8.965 4.477 -8.257 1.00 0.00 N ATOM 169 CA THR A 13 -8.889 3.711 -9.495 1.00 0.00 C ATOM 170 C THR A 13 -7.765 2.679 -9.428 1.00 0.00 C ATOM 171 O THR A 13 -6.928 2.720 -8.526 1.00 0.00 O ATOM 172 CB THR A 13 -8.670 4.647 -10.685 1.00 0.00 C ATOM 173 OG1 THR A 13 -8.037 5.845 -10.271 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.954 5.026 -11.391 1.00 0.00 C ATOM 0 H THR A 13 -8.645 5.442 -8.338 1.00 0.00 H new ATOM 0 HA THR A 13 -9.834 3.184 -9.627 1.00 0.00 H new ATOM 0 HB THR A 13 -8.043 4.089 -11.380 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.904 6.430 -11.046 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.728 5.691 -12.225 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.442 4.126 -11.766 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.618 5.534 -10.691 1.00 0.00 H new ATOM 182 N PRO A 14 -7.731 1.737 -10.387 1.00 0.00 N ATOM 183 CA PRO A 14 -6.702 0.692 -10.431 1.00 0.00 C ATOM 184 C PRO A 14 -5.292 1.256 -10.289 1.00 0.00 C ATOM 185 O PRO A 14 -4.382 0.569 -9.828 1.00 0.00 O ATOM 186 CB PRO A 14 -6.893 0.070 -11.815 1.00 0.00 C ATOM 187 CG PRO A 14 -8.329 0.299 -12.134 1.00 0.00 C ATOM 188 CD PRO A 14 -8.690 1.616 -11.501 1.00 0.00 C ATOM 0 HA PRO A 14 -6.805 -0.017 -9.610 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.243 0.539 -12.554 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.653 -0.993 -11.808 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.490 0.327 -13.212 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.949 -0.506 -11.740 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.592 2.441 -12.207 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.721 1.622 -11.146 1.00 0.00 H new ATOM 196 N GLU A 15 -5.119 2.512 -10.688 1.00 0.00 N ATOM 197 CA GLU A 15 -3.820 3.167 -10.603 1.00 0.00 C ATOM 198 C GLU A 15 -3.418 3.389 -9.148 1.00 0.00 C ATOM 199 O GLU A 15 -2.429 2.830 -8.674 1.00 0.00 O ATOM 200 CB GLU A 15 -3.849 4.504 -11.346 1.00 0.00 C ATOM 201 CG GLU A 15 -3.674 4.367 -12.850 1.00 0.00 C ATOM 202 CD GLU A 15 -2.591 5.275 -13.398 1.00 0.00 C ATOM 203 OE1 GLU A 15 -2.303 6.309 -12.759 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.029 4.953 -14.467 1.00 0.00 O ATOM 0 H GLU A 15 -5.862 3.096 -11.073 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.081 2.516 -11.071 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.797 5.003 -11.143 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.060 5.146 -10.954 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.431 3.332 -13.091 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.618 4.596 -13.344 1.00 0.00 H new ATOM 211 N GLN A 16 -4.193 4.208 -8.445 1.00 0.00 N ATOM 212 CA GLN A 16 -3.920 4.504 -7.043 1.00 0.00 C ATOM 213 C GLN A 16 -4.031 3.243 -6.191 1.00 0.00 C ATOM 214 O GLN A 16 -3.235 3.029 -5.276 1.00 0.00 O ATOM 215 CB GLN A 16 -4.887 5.573 -6.529 1.00 0.00 C ATOM 216 CG GLN A 16 -4.258 6.951 -6.400 1.00 0.00 C ATOM 217 CD GLN A 16 -4.001 7.342 -4.957 1.00 0.00 C ATOM 218 OE1 GLN A 16 -4.714 8.168 -4.389 1.00 0.00 O ATOM 219 NE2 GLN A 16 -2.975 6.748 -4.358 1.00 0.00 N ATOM 0 H GLN A 16 -5.015 4.679 -8.823 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.901 4.882 -6.967 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.740 5.634 -7.204 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.272 5.266 -5.556 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.318 6.970 -6.951 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.913 7.690 -6.862 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.410 6.069 -4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.752 6.971 -3.388 1.00 0.00 H new ATOM 228 N MET A 17 -5.022 2.411 -6.497 1.00 0.00 N ATOM 229 CA MET A 17 -5.233 1.172 -5.758 1.00 0.00 C ATOM 230 C MET A 17 -4.010 0.266 -5.859 1.00 0.00 C ATOM 231 O MET A 17 -3.537 -0.270 -4.856 1.00 0.00 O ATOM 232 CB MET A 17 -6.472 0.442 -6.284 1.00 0.00 C ATOM 233 CG MET A 17 -7.608 0.366 -5.275 1.00 0.00 C ATOM 234 SD MET A 17 -8.174 -1.322 -4.986 1.00 0.00 S ATOM 235 CE MET A 17 -6.961 -1.885 -3.795 1.00 0.00 C ATOM 0 H MET A 17 -5.690 2.572 -7.250 1.00 0.00 H new ATOM 0 HA MET A 17 -5.390 1.425 -4.709 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.828 0.948 -7.182 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.190 -0.569 -6.578 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.279 0.801 -4.331 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.444 0.969 -5.630 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.176 -2.917 -3.516 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.965 -1.828 -4.235 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.002 -1.253 -2.908 1.00 0.00 H new ATOM 245 N HIS A 18 -3.501 0.101 -7.076 1.00 0.00 N ATOM 246 CA HIS A 18 -2.331 -0.738 -7.307 1.00 0.00 C ATOM 247 C HIS A 18 -1.102 -0.157 -6.616 1.00 0.00 C ATOM 248 O HIS A 18 -0.267 -0.893 -6.090 1.00 0.00 O ATOM 249 CB HIS A 18 -2.068 -0.882 -8.807 1.00 0.00 C ATOM 250 CG HIS A 18 -2.930 -1.912 -9.470 1.00 0.00 C ATOM 251 ND1 HIS A 18 -2.434 -2.867 -10.333 1.00 0.00 N ATOM 252 CD2 HIS A 18 -4.263 -2.135 -9.391 1.00 0.00 C ATOM 253 CE1 HIS A 18 -3.425 -3.631 -10.756 1.00 0.00 C ATOM 254 NE2 HIS A 18 -4.545 -3.208 -10.199 1.00 0.00 N ATOM 0 H HIS A 18 -3.880 0.537 -7.917 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.531 -1.723 -6.885 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.231 0.081 -9.290 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.021 -1.143 -8.961 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.973 -1.573 -8.802 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.335 -4.461 -11.441 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.470 -3.613 -10.345 1.00 0.00 H new ATOM 263 N GLN A 19 -0.998 1.168 -6.620 1.00 0.00 N ATOM 264 CA GLN A 19 0.129 1.847 -5.991 1.00 0.00 C ATOM 265 C GLN A 19 0.189 1.528 -4.500 1.00 0.00 C ATOM 266 O GLN A 19 1.196 1.022 -4.004 1.00 0.00 O ATOM 267 CB GLN A 19 0.022 3.359 -6.203 1.00 0.00 C ATOM 268 CG GLN A 19 0.901 3.878 -7.330 1.00 0.00 C ATOM 269 CD GLN A 19 0.390 5.180 -7.915 1.00 0.00 C ATOM 270 OE1 GLN A 19 0.952 6.248 -7.669 1.00 0.00 O ATOM 271 NE2 GLN A 19 -0.681 5.098 -8.695 1.00 0.00 N ATOM 0 H GLN A 19 -1.680 1.792 -7.051 1.00 0.00 H new ATOM 0 HA GLN A 19 1.047 1.489 -6.457 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.016 3.615 -6.415 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.293 3.868 -5.278 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.915 4.024 -6.957 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.957 3.127 -8.118 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.115 4.192 -8.872 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.070 5.941 -9.117 1.00 0.00 H new ATOM 280 N TYR A 20 -0.897 1.823 -3.792 1.00 0.00 N ATOM 281 CA TYR A 20 -0.967 1.563 -2.360 1.00 0.00 C ATOM 282 C TYR A 20 -0.808 0.072 -2.074 1.00 0.00 C ATOM 283 O TYR A 20 0.114 -0.340 -1.372 1.00 0.00 O ATOM 284 CB TYR A 20 -2.297 2.070 -1.796 1.00 0.00 C ATOM 285 CG TYR A 20 -2.583 1.601 -0.386 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.733 1.926 0.663 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.705 0.833 -0.107 1.00 0.00 C ATOM 288 CE1 TYR A 20 -1.994 1.498 1.951 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.973 0.403 1.176 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.116 0.737 2.202 1.00 0.00 C ATOM 291 OH TYR A 20 -3.380 0.309 3.483 1.00 0.00 O ATOM 0 H TYR A 20 -1.739 2.242 -4.187 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.150 2.096 -1.873 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.296 3.160 -1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.106 1.742 -2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.854 2.523 0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.379 0.568 -0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.323 1.758 2.756 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.851 -0.193 1.376 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.208 -0.215 3.489 1.00 0.00 H new ATOM 301 N ALA A 21 -1.714 -0.732 -2.625 1.00 0.00 N ATOM 302 CA ALA A 21 -1.675 -2.178 -2.430 1.00 0.00 C ATOM 303 C ALA A 21 -0.272 -2.725 -2.679 1.00 0.00 C ATOM 304 O ALA A 21 0.180 -3.640 -1.990 1.00 0.00 O ATOM 305 CB ALA A 21 -2.683 -2.861 -3.343 1.00 0.00 C ATOM 0 H ALA A 21 -2.484 -0.406 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.941 -2.390 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.643 -3.939 -3.187 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.685 -2.498 -3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.444 -2.636 -4.382 1.00 0.00 H new ATOM 311 N HIS A 22 0.416 -2.147 -3.659 1.00 0.00 N ATOM 312 CA HIS A 22 1.771 -2.566 -3.986 1.00 0.00 C ATOM 313 C HIS A 22 2.697 -2.299 -2.804 1.00 0.00 C ATOM 314 O HIS A 22 3.398 -3.195 -2.333 1.00 0.00 O ATOM 315 CB HIS A 22 2.265 -1.829 -5.237 1.00 0.00 C ATOM 316 CG HIS A 22 3.743 -1.930 -5.459 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.314 -2.810 -6.354 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.767 -1.252 -4.894 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.628 -2.669 -6.329 1.00 0.00 C ATOM 320 NE2 HIS A 22 5.928 -1.729 -5.451 1.00 0.00 N ATOM 0 H HIS A 22 0.057 -1.389 -4.239 1.00 0.00 H new ATOM 0 HA HIS A 22 1.773 -3.636 -4.195 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.749 -2.229 -6.110 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.991 -0.777 -5.159 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.687 -0.479 -4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.335 -3.227 -6.925 1.00 0.00 H new ATOM 0 HE2 HIS A 22 6.869 -1.409 -5.224 1.00 0.00 H new ATOM 329 N GLN A 23 2.681 -1.061 -2.319 1.00 0.00 N ATOM 330 CA GLN A 23 3.505 -0.679 -1.180 1.00 0.00 C ATOM 331 C GLN A 23 3.109 -1.489 0.048 1.00 0.00 C ATOM 332 O GLN A 23 3.949 -1.824 0.883 1.00 0.00 O ATOM 333 CB GLN A 23 3.358 0.816 -0.892 1.00 0.00 C ATOM 334 CG GLN A 23 3.789 1.703 -2.049 1.00 0.00 C ATOM 335 CD GLN A 23 3.603 3.178 -1.753 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.566 3.945 -1.730 1.00 0.00 O ATOM 337 NE2 GLN A 23 2.360 3.583 -1.523 1.00 0.00 N ATOM 0 H GLN A 23 2.107 -0.307 -2.697 1.00 0.00 H new ATOM 0 HA GLN A 23 4.548 -0.887 -1.420 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.317 1.030 -0.649 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.949 1.068 -0.012 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.837 1.511 -2.278 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.215 1.439 -2.938 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.592 2.913 -1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.173 4.564 -1.317 1.00 0.00 H new ATOM 346 N LEU A 24 1.821 -1.810 0.143 1.00 0.00 N ATOM 347 CA LEU A 24 1.305 -2.591 1.260 1.00 0.00 C ATOM 348 C LEU A 24 2.016 -3.937 1.341 1.00 0.00 C ATOM 349 O LEU A 24 2.533 -4.317 2.391 1.00 0.00 O ATOM 350 CB LEU A 24 -0.202 -2.805 1.107 1.00 0.00 C ATOM 351 CG LEU A 24 -0.938 -3.164 2.398 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.443 -3.056 2.202 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.558 -4.564 2.856 1.00 0.00 C ATOM 0 H LEU A 24 1.116 -1.540 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 24 1.492 -2.039 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.643 -1.897 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.369 -3.599 0.379 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.641 -2.456 3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.950 -3.315 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.701 -2.035 1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.757 -3.740 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.091 -4.803 3.776 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.826 -5.285 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.516 -4.609 3.037 1.00 0.00 H new ATOM 365 N ARG A 25 2.044 -4.650 0.219 1.00 0.00 N ATOM 366 CA ARG A 25 2.701 -5.950 0.159 1.00 0.00 C ATOM 367 C ARG A 25 4.187 -5.807 0.469 1.00 0.00 C ATOM 368 O ARG A 25 4.755 -6.597 1.223 1.00 0.00 O ATOM 369 CB ARG A 25 2.510 -6.580 -1.222 1.00 0.00 C ATOM 370 CG ARG A 25 1.379 -7.594 -1.277 1.00 0.00 C ATOM 371 CD ARG A 25 1.751 -8.882 -0.562 1.00 0.00 C ATOM 372 NE ARG A 25 0.703 -9.893 -0.676 1.00 0.00 N ATOM 373 CZ ARG A 25 0.664 -11.006 0.053 1.00 0.00 C ATOM 374 NH1 ARG A 25 1.611 -11.255 0.949 1.00 0.00 N ATOM 375 NH2 ARG A 25 -0.325 -11.874 -0.115 1.00 0.00 N ATOM 0 H ARG A 25 1.620 -4.350 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 25 2.248 -6.601 0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.315 -5.791 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.438 -7.067 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.485 -7.169 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.134 -7.811 -2.317 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.679 -9.273 -0.979 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.938 -8.671 0.491 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.043 -9.737 -1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.374 -10.592 1.082 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.575 -12.110 1.505 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.055 -11.688 -0.803 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.355 -12.727 0.443 1.00 0.00 H new ATOM 389 N ARG A 26 4.810 -4.787 -0.114 1.00 0.00 N ATOM 390 CA ARG A 26 6.229 -4.535 0.108 1.00 0.00 C ATOM 391 C ARG A 26 6.492 -4.222 1.577 1.00 0.00 C ATOM 392 O ARG A 26 7.563 -4.520 2.106 1.00 0.00 O ATOM 393 CB ARG A 26 6.706 -3.375 -0.768 1.00 0.00 C ATOM 394 CG ARG A 26 8.157 -3.500 -1.205 1.00 0.00 C ATOM 395 CD ARG A 26 8.754 -2.146 -1.554 1.00 0.00 C ATOM 396 NE ARG A 26 9.663 -1.664 -0.517 1.00 0.00 N ATOM 397 CZ ARG A 26 10.879 -2.164 -0.307 1.00 0.00 C ATOM 398 NH1 ARG A 26 11.333 -3.159 -1.058 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.642 -1.667 0.656 1.00 0.00 N ATOM 0 H ARG A 26 4.356 -4.124 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 26 6.784 -5.433 -0.163 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.073 -3.314 -1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.579 -2.441 -0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.740 -3.961 -0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.222 -4.161 -2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.290 -2.219 -2.500 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.952 -1.422 -1.698 1.00 0.00 H new ATOM 0 HE ARG A 26 9.348 -0.900 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.750 -3.545 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.265 -3.538 -0.893 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.298 -0.902 1.236 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.574 -2.050 0.817 1.00 0.00 H new ATOM 413 N TYR A 27 5.502 -3.620 2.231 1.00 0.00 N ATOM 414 CA TYR A 27 5.617 -3.267 3.641 1.00 0.00 C ATOM 415 C TYR A 27 5.647 -4.521 4.510 1.00 0.00 C ATOM 416 O TYR A 27 6.584 -4.734 5.280 1.00 0.00 O ATOM 417 CB TYR A 27 4.449 -2.363 4.053 1.00 0.00 C ATOM 418 CG TYR A 27 4.303 -2.189 5.549 1.00 0.00 C ATOM 419 CD1 TYR A 27 5.220 -1.438 6.275 1.00 0.00 C ATOM 420 CD2 TYR A 27 3.249 -2.779 6.235 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.090 -1.280 7.641 1.00 0.00 C ATOM 422 CE2 TYR A 27 3.112 -2.625 7.601 1.00 0.00 C ATOM 423 CZ TYR A 27 4.034 -1.876 8.300 1.00 0.00 C ATOM 424 OH TYR A 27 3.902 -1.721 9.661 1.00 0.00 O ATOM 0 H TYR A 27 4.610 -3.367 1.805 1.00 0.00 H new ATOM 0 HA TYR A 27 6.552 -2.727 3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.582 -1.383 3.595 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.524 -2.778 3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.048 -0.970 5.763 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.525 -3.368 5.692 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.811 -0.693 8.191 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.286 -3.090 8.119 1.00 0.00 H new ATOM 0 HH TYR A 27 3.106 -2.203 9.969 1.00 0.00 H new ATOM 434 N ILE A 28 4.613 -5.348 4.381 1.00 0.00 N ATOM 435 CA ILE A 28 4.516 -6.581 5.153 1.00 0.00 C ATOM 436 C ILE A 28 5.766 -7.440 4.973 1.00 0.00 C ATOM 437 O ILE A 28 6.293 -8.001 5.934 1.00 0.00 O ATOM 438 CB ILE A 28 3.253 -7.386 4.761 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.660 -8.075 5.991 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.551 -8.404 3.666 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.440 -7.372 6.543 1.00 0.00 C ATOM 0 H ILE A 28 3.830 -5.185 3.748 1.00 0.00 H new ATOM 0 HA ILE A 28 4.435 -6.305 6.204 1.00 0.00 H new ATOM 0 HB ILE A 28 2.521 -6.684 4.363 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.393 -9.100 5.731 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.421 -8.131 6.769 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.640 -8.949 3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.917 -7.887 2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.309 -9.104 4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.071 -7.914 7.414 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.706 -6.356 6.834 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.663 -7.339 5.780 1.00 0.00 H new ATOM 453 N ASN A 29 6.232 -7.532 3.733 1.00 0.00 N ATOM 454 CA ASN A 29 7.420 -8.317 3.419 1.00 0.00 C ATOM 455 C ASN A 29 8.680 -7.630 3.940 1.00 0.00 C ATOM 456 O ASN A 29 9.664 -8.290 4.275 1.00 0.00 O ATOM 457 CB ASN A 29 7.530 -8.529 1.908 1.00 0.00 C ATOM 458 CG ASN A 29 8.520 -9.620 1.548 1.00 0.00 C ATOM 459 OD1 ASN A 29 9.478 -9.387 0.811 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.292 -10.821 2.068 1.00 0.00 N ATOM 0 H ASN A 29 5.805 -7.073 2.928 1.00 0.00 H new ATOM 0 HA ASN A 29 7.326 -9.285 3.910 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.549 -8.785 1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.834 -7.596 1.434 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.924 -11.595 1.861 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.485 -10.969 2.674 1.00 0.00 H new ATOM 467 N MET A 30 8.642 -6.303 4.005 1.00 0.00 N ATOM 468 CA MET A 30 9.782 -5.528 4.483 1.00 0.00 C ATOM 469 C MET A 30 9.940 -5.664 5.995 1.00 0.00 C ATOM 470 O MET A 30 10.994 -6.070 6.483 1.00 0.00 O ATOM 471 CB MET A 30 9.619 -4.054 4.107 1.00 0.00 C ATOM 472 CG MET A 30 10.780 -3.180 4.553 1.00 0.00 C ATOM 473 SD MET A 30 10.432 -2.289 6.081 1.00 0.00 S ATOM 474 CE MET A 30 9.241 -1.082 5.506 1.00 0.00 C ATOM 0 H MET A 30 7.835 -5.742 3.733 1.00 0.00 H new ATOM 0 HA MET A 30 10.680 -5.921 4.005 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.509 -3.974 3.026 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.698 -3.674 4.550 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.665 -3.801 4.693 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.014 -2.464 3.765 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.181 -0.261 6.220 1.00 0.00 H new ATOM 0 HE2 MET A 30 9.553 -0.697 4.535 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.262 -1.553 5.412 1.00 0.00 H new ATOM 484 N LEU A 31 8.887 -5.319 6.732 1.00 0.00 N ATOM 485 CA LEU A 31 8.914 -5.402 8.189 1.00 0.00 C ATOM 486 C LEU A 31 9.289 -6.806 8.652 1.00 0.00 C ATOM 487 O LEU A 31 9.335 -7.717 7.799 1.00 0.00 O ATOM 488 CB LEU A 31 7.557 -5.009 8.771 1.00 0.00 C ATOM 489 CG LEU A 31 6.363 -5.702 8.121 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.945 -6.920 8.930 1.00 0.00 C ATOM 491 CD2 LEU A 31 5.200 -4.734 7.967 1.00 0.00 C ATOM 492 OXT LEU A 31 9.535 -6.983 9.864 1.00 0.00 O ATOM 0 H LEU A 31 8.006 -4.980 6.345 1.00 0.00 H new ATOM 0 HA LEU A 31 9.672 -4.706 8.549 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.555 -5.234 9.838 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.433 -3.931 8.672 1.00 0.00 H new ATOM 0 HG LEU A 31 6.661 -6.038 7.128 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.092 -7.400 8.450 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.775 -7.624 8.983 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.667 -6.610 9.937 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.359 -5.247 7.502 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.902 -4.364 8.948 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.505 -3.896 7.341 1.00 0.00 H new