USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 21 ASN : amide:sc= 1.15 K(o=1.2,f=-8!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 168:sc= -0.0114 (180deg=-0.135) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.158 K(o=0.16,f=-11!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.055 X(o=-0.055,f=-0.25) USER MOD Single : A 25 ASN : amide:sc= 0.383 X(o=0.38,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.778 K(o=0.78,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.702 -4.008 1.765 1.00 0.00 N ATOM 80 CA TRP A 6 -4.467 -3.256 1.540 1.00 0.00 C ATOM 81 C TRP A 6 -3.725 -2.954 2.857 1.00 0.00 C ATOM 82 O TRP A 6 -4.352 -2.660 3.874 1.00 0.00 O ATOM 83 CB TRP A 6 -4.850 -1.979 0.838 1.00 0.00 C ATOM 84 CG TRP A 6 -5.332 -2.171 -0.572 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.596 -2.117 -1.043 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.504 -2.193 -1.759 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.601 -2.203 -2.413 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.326 -2.223 -2.921 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.122 -2.099 -1.949 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -4.803 -2.213 -4.221 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.588 -2.076 -3.237 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.409 -2.148 -4.378 1.00 0.00 C ATOM 0 HA TRP A 6 -3.779 -3.847 0.935 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.632 -1.482 1.413 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.989 -1.311 0.828 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.479 -2.020 -0.429 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.446 -2.247 -2.982 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.465 -2.044 -1.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.456 -2.254 -5.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.518 -2.001 -3.362 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.971 -2.153 -5.365 1.00 0.00 H new ATOM 103 N GLU A 7 -2.387 -2.957 2.820 1.00 0.00 N ATOM 104 CA GLU A 7 -1.509 -2.514 3.918 1.00 0.00 C ATOM 105 C GLU A 7 -0.267 -1.774 3.388 1.00 0.00 C ATOM 106 O GLU A 7 0.032 -1.858 2.197 1.00 0.00 O ATOM 107 CB GLU A 7 -1.179 -3.690 4.868 1.00 0.00 C ATOM 108 CG GLU A 7 0.265 -4.224 4.941 1.00 0.00 C ATOM 109 CD GLU A 7 0.805 -4.855 3.651 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.372 -5.973 3.296 1.00 0.00 O ATOM 111 OE2 GLU A 7 1.760 -4.311 3.056 1.00 0.00 O ATOM 0 H GLU A 7 -1.867 -3.276 2.003 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.046 -1.780 4.519 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.467 -3.387 5.875 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.822 -4.525 4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.923 -3.403 5.225 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.319 -4.966 5.737 1.00 0.00 H new ATOM 118 N LYS A 8 0.434 -1.019 4.252 1.00 0.00 N ATOM 119 CA LYS A 8 1.601 -0.213 3.862 1.00 0.00 C ATOM 120 C LYS A 8 2.828 -1.087 3.621 1.00 0.00 C ATOM 121 O LYS A 8 3.246 -1.849 4.491 1.00 0.00 O ATOM 122 CB LYS A 8 1.897 0.849 4.927 1.00 0.00 C ATOM 123 CG LYS A 8 2.916 1.920 4.485 1.00 0.00 C ATOM 124 CD LYS A 8 4.215 1.964 5.308 1.00 0.00 C ATOM 125 CE LYS A 8 5.111 0.743 5.072 1.00 0.00 C ATOM 126 NZ LYS A 8 6.385 0.849 5.823 1.00 0.00 N ATOM 0 H LYS A 8 0.205 -0.951 5.244 1.00 0.00 H new ATOM 0 HA LYS A 8 1.362 0.288 2.924 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.964 1.342 5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.272 0.354 5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.172 1.746 3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.438 2.898 4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.768 2.869 5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.966 2.027 6.367 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.583 -0.161 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.322 0.646 4.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.967 0.006 5.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.900 1.699 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.183 0.916 6.841 1.00 0.00 H new ATOM 140 N ARG A 9 3.485 -0.851 2.486 1.00 0.00 N ATOM 141 CA ARG A 9 4.604 -1.647 1.974 1.00 0.00 C ATOM 142 C ARG A 9 5.793 -0.739 1.636 1.00 0.00 C ATOM 143 O ARG A 9 5.629 0.466 1.453 1.00 0.00 O ATOM 144 CB ARG A 9 4.073 -2.467 0.780 1.00 0.00 C ATOM 145 CG ARG A 9 4.939 -3.670 0.366 1.00 0.00 C ATOM 146 CD ARG A 9 5.106 -4.752 1.444 1.00 0.00 C ATOM 147 NE ARG A 9 3.837 -5.427 1.774 1.00 0.00 N ATOM 148 CZ ARG A 9 3.466 -6.667 1.488 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.181 -7.450 0.714 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.355 -7.162 1.969 1.00 0.00 N ATOM 0 H ARG A 9 3.245 -0.071 1.874 1.00 0.00 H new ATOM 0 HA ARG A 9 4.988 -2.344 2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.074 -2.828 1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.971 -1.803 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.499 -4.127 -0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.926 -3.307 0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.828 -5.493 1.101 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.518 -4.300 2.346 1.00 0.00 H new ATOM 0 HE ARG A 9 3.157 -4.867 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.054 -7.109 0.311 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.864 -8.399 0.516 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.762 -6.592 2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.082 -8.118 1.741 1.00 0.00 H new ATOM 164 N MET A 10 7.008 -1.295 1.633 1.00 0.00 N ATOM 165 CA MET A 10 8.243 -0.519 1.483 1.00 0.00 C ATOM 166 C MET A 10 9.206 -1.184 0.496 1.00 0.00 C ATOM 167 O MET A 10 9.293 -2.411 0.433 1.00 0.00 O ATOM 168 CB MET A 10 8.865 -0.323 2.873 1.00 0.00 C ATOM 169 CG MET A 10 9.824 0.867 2.950 1.00 0.00 C ATOM 170 SD MET A 10 10.417 1.143 4.641 1.00 0.00 S ATOM 171 CE MET A 10 11.273 2.724 4.429 1.00 0.00 C ATOM 0 H MET A 10 7.163 -2.298 1.735 1.00 0.00 H new ATOM 0 HA MET A 10 8.018 0.459 1.058 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.067 -0.185 3.603 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.400 -1.230 3.154 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.674 0.692 2.290 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.320 1.764 2.590 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.512 3.142 5.407 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.193 2.567 3.866 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.630 3.416 3.886 1.00 0.00 H new ATOM 181 N PHE A 11 9.921 -0.371 -0.281 1.00 0.00 N ATOM 182 CA PHE A 11 10.866 -0.825 -1.292 1.00 0.00 C ATOM 183 C PHE A 11 12.297 -0.999 -0.767 1.00 0.00 C ATOM 184 O PHE A 11 13.027 -0.031 -0.524 1.00 0.00 O ATOM 185 CB PHE A 11 10.839 0.159 -2.456 1.00 0.00 C ATOM 186 CG PHE A 11 9.582 0.080 -3.286 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.361 -1.044 -4.106 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.653 1.136 -3.269 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.234 -1.089 -4.944 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.561 1.115 -4.150 1.00 0.00 C ATOM 191 CZ PHE A 11 7.350 -0.001 -4.978 1.00 0.00 C ATOM 0 H PHE A 11 9.855 0.645 -0.221 1.00 0.00 H new ATOM 0 HA PHE A 11 10.553 -1.818 -1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.944 1.172 -2.067 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.700 -0.027 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.057 -1.870 -4.091 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.780 1.959 -2.581 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.049 -1.957 -5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.884 1.955 -4.192 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.501 -0.021 -5.645 1.00 0.00 H new ATOM 201 N ARG A 12 12.712 -2.269 -0.654 1.00 0.00 N ATOM 202 CA ARG A 12 14.100 -2.670 -0.384 1.00 0.00 C ATOM 203 C ARG A 12 15.078 -1.891 -1.273 1.00 0.00 C ATOM 204 O ARG A 12 14.754 -1.557 -2.413 1.00 0.00 O ATOM 205 CB ARG A 12 14.244 -4.204 -0.540 1.00 0.00 C ATOM 206 CG ARG A 12 13.767 -4.811 -1.880 1.00 0.00 C ATOM 207 CD ARG A 12 14.784 -4.736 -3.034 1.00 0.00 C ATOM 208 NE ARG A 12 14.123 -4.808 -4.353 1.00 0.00 N ATOM 209 CZ ARG A 12 13.505 -3.813 -4.984 1.00 0.00 C ATOM 210 NH1 ARG A 12 13.394 -2.608 -4.490 1.00 0.00 N ATOM 211 NH2 ARG A 12 12.961 -3.972 -6.165 1.00 0.00 N ATOM 0 H ARG A 12 12.079 -3.063 -0.750 1.00 0.00 H new ATOM 0 HA ARG A 12 14.355 -2.420 0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.294 -4.463 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.689 -4.682 0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.506 -5.856 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.855 -4.300 -2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.349 -3.807 -2.961 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.500 -5.553 -2.941 1.00 0.00 H new ATOM 0 HE ARG A 12 14.142 -5.711 -4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.793 -2.393 -3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.909 -1.883 -5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.004 -4.880 -6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.495 -3.188 -6.621 1.00 0.00 H new ATOM 225 N SER A 13 16.274 -1.611 -0.762 1.00 0.00 N ATOM 226 CA SER A 13 17.361 -0.920 -1.475 1.00 0.00 C ATOM 227 C SER A 13 17.109 0.547 -1.878 1.00 0.00 C ATOM 228 O SER A 13 18.056 1.172 -2.348 1.00 0.00 O ATOM 229 CB SER A 13 17.845 -1.737 -2.686 1.00 0.00 C ATOM 230 OG SER A 13 18.053 -3.093 -2.335 1.00 0.00 O ATOM 0 H SER A 13 16.528 -1.865 0.193 1.00 0.00 H new ATOM 0 HA SER A 13 18.146 -0.855 -0.721 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.110 -1.674 -3.488 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.772 -1.311 -3.069 1.00 0.00 H new ATOM 0 HG SER A 13 18.358 -3.591 -3.122 1.00 0.00 H new ATOM 236 N ASN A 14 15.907 1.128 -1.695 1.00 0.00 N ATOM 237 CA ASN A 14 15.719 2.583 -1.870 1.00 0.00 C ATOM 238 C ASN A 14 14.869 3.261 -0.775 1.00 0.00 C ATOM 239 O ASN A 14 14.925 4.480 -0.640 1.00 0.00 O ATOM 240 CB ASN A 14 15.258 2.920 -3.307 1.00 0.00 C ATOM 241 CG ASN A 14 13.782 2.686 -3.621 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.982 2.430 -2.727 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.430 2.807 -4.903 1.00 0.00 N ATOM 0 H ASN A 14 15.062 0.621 -1.430 1.00 0.00 H new ATOM 0 HA ASN A 14 16.704 3.030 -1.732 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.486 3.968 -3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.853 2.329 -4.004 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.455 2.685 -5.178 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.136 3.021 -5.608 1.00 0.00 H new ATOM 249 N GLY A 15 14.099 2.496 0.006 1.00 0.00 N ATOM 250 CA GLY A 15 13.327 2.982 1.151 1.00 0.00 C ATOM 251 C GLY A 15 12.062 3.756 0.779 1.00 0.00 C ATOM 252 O GLY A 15 11.444 4.357 1.654 1.00 0.00 O ATOM 0 H GLY A 15 13.994 1.493 -0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 15 13.048 2.131 1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.966 3.624 1.758 1.00 0.00 H new ATOM 256 N THR A 16 11.664 3.744 -0.500 1.00 0.00 N ATOM 257 CA THR A 16 10.359 4.268 -0.926 1.00 0.00 C ATOM 258 C THR A 16 9.236 3.452 -0.272 1.00 0.00 C ATOM 259 O THR A 16 9.441 2.325 0.172 1.00 0.00 O ATOM 260 CB THR A 16 10.290 4.263 -2.460 1.00 0.00 C ATOM 261 OG1 THR A 16 11.288 5.146 -2.911 1.00 0.00 O ATOM 262 CG2 THR A 16 8.957 4.701 -3.083 1.00 0.00 C ATOM 0 H THR A 16 12.232 3.374 -1.263 1.00 0.00 H new ATOM 0 HA THR A 16 10.230 5.300 -0.599 1.00 0.00 H new ATOM 0 HB THR A 16 10.419 3.226 -2.769 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.282 5.174 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.031 4.656 -4.170 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.162 4.036 -2.746 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.730 5.722 -2.777 1.00 0.00 H new ATOM 270 N VAL A 17 8.025 3.999 -0.251 1.00 0.00 N ATOM 271 CA VAL A 17 6.841 3.420 0.384 1.00 0.00 C ATOM 272 C VAL A 17 5.708 3.406 -0.636 1.00 0.00 C ATOM 273 O VAL A 17 5.629 4.255 -1.521 1.00 0.00 O ATOM 274 CB VAL A 17 6.462 4.195 1.669 1.00 0.00 C ATOM 275 CG1 VAL A 17 5.006 4.029 2.133 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.342 3.718 2.830 1.00 0.00 C ATOM 0 H VAL A 17 7.831 4.897 -0.695 1.00 0.00 H new ATOM 0 HA VAL A 17 7.047 2.397 0.699 1.00 0.00 H new ATOM 0 HB VAL A 17 6.608 5.243 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.844 4.612 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.333 4.380 1.351 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.807 2.977 2.337 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.076 4.263 3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.187 2.651 2.990 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.390 3.900 2.591 1.00 0.00 H new ATOM 286 N TYR A 18 4.849 2.406 -0.487 1.00 0.00 N ATOM 287 CA TYR A 18 3.652 2.155 -1.271 1.00 0.00 C ATOM 288 C TYR A 18 2.683 1.332 -0.414 1.00 0.00 C ATOM 289 O TYR A 18 2.826 1.277 0.809 1.00 0.00 O ATOM 290 CB TYR A 18 4.039 1.490 -2.603 1.00 0.00 C ATOM 291 CG TYR A 18 4.586 0.075 -2.549 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.825 -0.194 -1.931 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.892 -0.957 -3.211 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.390 -1.478 -2.003 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.445 -2.251 -3.263 1.00 0.00 C ATOM 296 CZ TYR A 18 5.703 -2.508 -2.679 1.00 0.00 C ATOM 297 OH TYR A 18 6.254 -3.749 -2.768 1.00 0.00 O ATOM 0 H TYR A 18 4.982 1.700 0.237 1.00 0.00 H new ATOM 0 HA TYR A 18 3.138 3.078 -1.541 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.158 1.485 -3.245 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.784 2.120 -3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.342 0.591 -1.400 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.939 -0.756 -3.677 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.347 -1.676 -1.543 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.905 -3.049 -3.751 1.00 0.00 H new ATOM 0 HH TYR A 18 5.650 -4.340 -3.265 1.00 0.00 H new ATOM 307 N TYR A 19 1.686 0.707 -1.028 1.00 0.00 N ATOM 308 CA TYR A 19 0.721 -0.155 -0.371 1.00 0.00 C ATOM 309 C TYR A 19 0.549 -1.430 -1.196 1.00 0.00 C ATOM 310 O TYR A 19 0.715 -1.435 -2.420 1.00 0.00 O ATOM 311 CB TYR A 19 -0.602 0.606 -0.169 1.00 0.00 C ATOM 312 CG TYR A 19 -0.694 1.357 1.150 1.00 0.00 C ATOM 313 CD1 TYR A 19 0.006 2.564 1.355 1.00 0.00 C ATOM 314 CD2 TYR A 19 -1.493 0.837 2.185 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.070 3.225 2.595 1.00 0.00 C ATOM 316 CE2 TYR A 19 -1.620 1.521 3.406 1.00 0.00 C ATOM 317 CZ TYR A 19 -0.898 2.713 3.618 1.00 0.00 C ATOM 318 OH TYR A 19 -0.991 3.358 4.812 1.00 0.00 O ATOM 0 H TYR A 19 1.525 0.792 -2.032 1.00 0.00 H new ATOM 0 HA TYR A 19 1.073 -0.447 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.729 1.315 -0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.428 -0.102 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.602 2.982 0.558 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.014 -0.098 2.039 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.505 4.124 2.764 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.268 1.135 4.179 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.604 2.870 5.400 1.00 0.00 H new ATOM 328 N PHE A 20 0.199 -2.514 -0.507 1.00 0.00 N ATOM 329 CA PHE A 20 0.059 -3.853 -1.062 1.00 0.00 C ATOM 330 C PHE A 20 -1.223 -4.492 -0.551 1.00 0.00 C ATOM 331 O PHE A 20 -1.507 -4.445 0.644 1.00 0.00 O ATOM 332 CB PHE A 20 1.271 -4.679 -0.640 1.00 0.00 C ATOM 333 CG PHE A 20 1.327 -6.072 -1.237 1.00 0.00 C ATOM 334 CD1 PHE A 20 0.700 -7.154 -0.586 1.00 0.00 C ATOM 335 CD2 PHE A 20 2.024 -6.292 -2.440 1.00 0.00 C ATOM 336 CE1 PHE A 20 0.795 -8.449 -1.126 1.00 0.00 C ATOM 337 CE2 PHE A 20 2.079 -7.582 -2.999 1.00 0.00 C ATOM 338 CZ PHE A 20 1.467 -8.660 -2.336 1.00 0.00 C ATOM 0 H PHE A 20 -0.002 -2.479 0.492 1.00 0.00 H new ATOM 0 HA PHE A 20 0.007 -3.807 -2.150 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.176 -4.141 -0.922 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.276 -4.764 0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.147 -6.988 0.327 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.518 -5.469 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.348 -9.283 -0.606 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.591 -7.744 -3.936 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.515 -9.652 -2.760 1.00 0.00 H new ATOM 348 N ASN A 21 -2.006 -5.080 -1.452 1.00 0.00 N ATOM 349 CA ASN A 21 -3.191 -5.833 -1.088 1.00 0.00 C ATOM 350 C ASN A 21 -2.814 -7.279 -0.766 1.00 0.00 C ATOM 351 O ASN A 21 -2.668 -8.094 -1.669 1.00 0.00 O ATOM 352 CB ASN A 21 -4.253 -5.713 -2.182 1.00 0.00 C ATOM 353 CG ASN A 21 -5.599 -6.148 -1.637 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.775 -7.287 -1.246 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.565 -5.259 -1.525 1.00 0.00 N ATOM 0 H ASN A 21 -1.831 -5.044 -2.456 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.633 -5.416 -0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.309 -4.684 -2.537 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.979 -6.331 -3.037 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.458 -5.526 -1.111 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.420 -4.304 -1.852 1.00 0.00 H new ATOM 362 N HIS A 22 -2.655 -7.616 0.516 1.00 0.00 N ATOM 363 CA HIS A 22 -2.300 -8.984 0.917 1.00 0.00 C ATOM 364 C HIS A 22 -3.443 -9.997 0.740 1.00 0.00 C ATOM 365 O HIS A 22 -3.198 -11.199 0.812 1.00 0.00 O ATOM 366 CB HIS A 22 -1.741 -8.974 2.344 1.00 0.00 C ATOM 367 CG HIS A 22 -2.713 -8.490 3.389 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.802 -9.203 3.888 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.672 -7.263 3.978 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.397 -8.384 4.769 1.00 0.00 C ATOM 371 NE2 HIS A 22 -3.741 -7.210 4.845 1.00 0.00 N ATOM 0 H HIS A 22 -2.765 -6.965 1.293 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.523 -9.333 0.237 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.420 -9.983 2.603 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.854 -8.341 2.369 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.945 -6.485 3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.280 -8.632 5.339 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.992 -6.420 5.440 1.00 0.00 H new ATOM 379 N ILE A 23 -4.662 -9.527 0.440 1.00 0.00 N ATOM 380 CA ILE A 23 -5.813 -10.367 0.097 1.00 0.00 C ATOM 381 C ILE A 23 -5.824 -10.739 -1.403 1.00 0.00 C ATOM 382 O ILE A 23 -6.207 -11.859 -1.732 1.00 0.00 O ATOM 383 CB ILE A 23 -7.103 -9.669 0.605 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.173 -9.789 2.148 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.377 -10.206 -0.057 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.427 -9.190 2.805 1.00 0.00 C ATOM 0 H ILE A 23 -4.878 -8.530 0.429 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.748 -11.331 0.601 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.049 -8.618 0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.113 -10.844 2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.295 -9.302 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.244 -9.678 0.340 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.320 -10.051 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.474 -11.271 0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.373 -9.328 3.885 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.483 -8.125 2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.315 -9.691 2.419 1.00 0.00 H new ATOM 398 N THR A 24 -5.388 -9.851 -2.314 1.00 0.00 N ATOM 399 CA THR A 24 -5.412 -10.092 -3.777 1.00 0.00 C ATOM 400 C THR A 24 -4.040 -10.228 -4.444 1.00 0.00 C ATOM 401 O THR A 24 -3.954 -10.806 -5.526 1.00 0.00 O ATOM 402 CB THR A 24 -6.168 -8.990 -4.532 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.457 -7.772 -4.504 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.580 -8.738 -4.001 1.00 0.00 C ATOM 0 H THR A 24 -5.006 -8.940 -2.060 1.00 0.00 H new ATOM 0 HA THR A 24 -5.921 -11.053 -3.849 1.00 0.00 H new ATOM 0 HB THR A 24 -6.255 -9.359 -5.554 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.960 -7.088 -4.993 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.052 -7.947 -4.583 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.169 -9.651 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.527 -8.436 -2.955 1.00 0.00 H new ATOM 412 N ASN A 25 -2.986 -9.728 -3.794 1.00 0.00 N ATOM 413 CA ASN A 25 -1.578 -9.567 -4.209 1.00 0.00 C ATOM 414 C ASN A 25 -1.288 -8.267 -5.000 1.00 0.00 C ATOM 415 O ASN A 25 -0.175 -8.104 -5.500 1.00 0.00 O ATOM 416 CB ASN A 25 -1.015 -10.812 -4.931 1.00 0.00 C ATOM 417 CG ASN A 25 -1.202 -12.108 -4.159 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.378 -12.496 -3.348 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.288 -12.811 -4.409 1.00 0.00 N ATOM 0 H ASN A 25 -3.109 -9.381 -2.843 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.036 -9.465 -3.269 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.499 -10.906 -5.903 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.048 -10.662 -5.118 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.448 -13.692 -3.921 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.968 -12.474 -5.090 1.00 0.00 H new ATOM 426 N ALA A 26 -2.254 -7.345 -5.141 1.00 0.00 N ATOM 427 CA ALA A 26 -2.036 -6.075 -5.852 1.00 0.00 C ATOM 428 C ALA A 26 -1.056 -5.111 -5.137 1.00 0.00 C ATOM 429 O ALA A 26 -0.794 -5.244 -3.944 1.00 0.00 O ATOM 430 CB ALA A 26 -3.398 -5.403 -6.061 1.00 0.00 C ATOM 0 H ALA A 26 -3.198 -7.456 -4.770 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.560 -6.308 -6.804 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.261 -4.458 -6.587 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.040 -6.057 -6.651 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.863 -5.215 -5.093 1.00 0.00 H new ATOM 436 N SER A 27 -0.581 -4.076 -5.847 1.00 0.00 N ATOM 437 CA SER A 27 0.244 -2.975 -5.314 1.00 0.00 C ATOM 438 C SER A 27 -0.170 -1.628 -5.909 1.00 0.00 C ATOM 439 O SER A 27 -0.430 -1.546 -7.108 1.00 0.00 O ATOM 440 CB SER A 27 1.728 -3.184 -5.610 1.00 0.00 C ATOM 441 OG SER A 27 1.944 -3.470 -6.979 1.00 0.00 O ATOM 0 H SER A 27 -0.766 -3.977 -6.845 1.00 0.00 H new ATOM 0 HA SER A 27 0.082 -2.972 -4.236 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.286 -2.290 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.111 -4.003 -5.000 1.00 0.00 H new ATOM 0 HG SER A 27 2.902 -3.597 -7.139 1.00 0.00 H new ATOM 447 N GLN A 28 -0.176 -0.576 -5.086 1.00 0.00 N ATOM 448 CA GLN A 28 -0.513 0.805 -5.458 1.00 0.00 C ATOM 449 C GLN A 28 0.267 1.748 -4.531 1.00 0.00 C ATOM 450 O GLN A 28 0.576 1.365 -3.409 1.00 0.00 O ATOM 451 CB GLN A 28 -2.042 0.976 -5.341 1.00 0.00 C ATOM 452 CG GLN A 28 -2.601 2.397 -5.523 1.00 0.00 C ATOM 453 CD GLN A 28 -2.064 3.136 -6.743 1.00 0.00 C ATOM 454 OE1 GLN A 28 -1.295 4.080 -6.620 1.00 0.00 O ATOM 455 NE2 GLN A 28 -2.414 2.727 -7.945 1.00 0.00 N ATOM 0 H GLN A 28 0.064 -0.665 -4.099 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.234 1.041 -6.485 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.513 0.329 -6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.349 0.614 -4.360 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.687 2.340 -5.598 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.373 2.981 -4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.055 1.940 -8.050 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.044 3.197 -8.771 1.00 0.00 H new ATOM 464 N PHE A 29 0.632 2.951 -4.983 1.00 0.00 N ATOM 465 CA PHE A 29 1.383 3.904 -4.159 1.00 0.00 C ATOM 466 C PHE A 29 0.440 4.827 -3.367 1.00 0.00 C ATOM 467 O PHE A 29 0.777 5.190 -2.240 1.00 0.00 O ATOM 468 CB PHE A 29 2.403 4.674 -5.011 1.00 0.00 C ATOM 469 CG PHE A 29 3.641 3.921 -5.513 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.628 2.541 -5.835 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.835 4.646 -5.716 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.749 1.937 -6.427 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.966 4.034 -6.286 1.00 0.00 C ATOM 474 CZ PHE A 29 5.915 2.684 -6.665 1.00 0.00 C ATOM 0 H PHE A 29 0.418 3.290 -5.921 1.00 0.00 H new ATOM 0 HA PHE A 29 1.952 3.346 -3.415 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.879 5.071 -5.881 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.746 5.529 -4.428 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.749 1.949 -5.624 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.881 5.686 -5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.715 0.893 -6.701 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.873 4.603 -6.432 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.769 2.221 -7.138 1.00 0.00 H new ATOM 484 N GLU A 30 -0.741 5.176 -3.909 1.00 0.00 N ATOM 485 CA GLU A 30 -1.775 5.863 -3.120 1.00 0.00 C ATOM 486 C GLU A 30 -2.295 4.937 -2.003 1.00 0.00 C ATOM 487 O GLU A 30 -2.406 3.722 -2.179 1.00 0.00 O ATOM 488 CB GLU A 30 -2.899 6.400 -4.028 1.00 0.00 C ATOM 489 CG GLU A 30 -4.178 6.918 -3.330 1.00 0.00 C ATOM 490 CD GLU A 30 -3.995 8.033 -2.282 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.934 8.123 -1.624 1.00 0.00 O ATOM 492 OE2 GLU A 30 -4.983 8.739 -1.980 1.00 0.00 O ATOM 0 H GLU A 30 -1.000 4.995 -4.879 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.335 6.734 -2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.490 7.211 -4.630 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.187 5.606 -4.717 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.860 7.282 -4.098 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.666 6.073 -2.845 1.00 0.00 H new ATOM 499 N ARG A 31 -2.629 5.528 -0.852 1.00 0.00 N ATOM 500 CA ARG A 31 -2.934 4.830 0.399 1.00 0.00 C ATOM 501 C ARG A 31 -4.427 4.484 0.550 1.00 0.00 C ATOM 502 O ARG A 31 -5.306 5.343 0.399 1.00 0.00 O ATOM 503 CB ARG A 31 -2.460 5.636 1.627 1.00 0.00 C ATOM 504 CG ARG A 31 -1.146 6.446 1.461 1.00 0.00 C ATOM 505 CD ARG A 31 -1.300 7.955 1.723 1.00 0.00 C ATOM 506 NE ARG A 31 -2.438 8.545 0.987 1.00 0.00 N ATOM 507 CZ ARG A 31 -3.640 8.826 1.474 1.00 0.00 C ATOM 508 NH1 ARG A 31 -3.914 8.854 2.755 1.00 0.00 N ATOM 509 NH2 ARG A 31 -4.658 9.031 0.685 1.00 0.00 N ATOM 0 H ARG A 31 -2.697 6.542 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.383 3.891 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.254 6.328 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.331 4.944 2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.396 6.045 2.142 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.768 6.301 0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.436 8.123 2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.381 8.466 1.435 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.283 8.758 0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.183 8.653 3.437 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.858 9.077 3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.538 8.977 -0.326 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.574 9.246 1.079 1.00 0.00 H new