USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 184 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 20 ASN : amide:sc= 2.33 K(o=3.4,f=-4.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 1.06 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.841 K(o=2.7,f=-3.3!) USER MOD Set 2.2: A 15 THR OG1 : rot 4:sc= 1.83 USER MOD Single : A 8 LYS NZ :NH3+ 139:sc= 2.03 (180deg=-1.08) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.207 K(o=-0.21,f=-0.94) USER MOD Single : A 24 ASN : amide:sc= 0.274 X(o=0.27,f=-0.15) USER MOD Single : A 26 SER OG : rot 20:sc= 0.624 USER MOD Single : A 27 GLN : amide:sc= 0.677 K(o=0.68,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.511 -8.181 -7.358 1.00 0.00 N ATOM 73 CA GLY A 5 -5.154 -8.721 -7.231 1.00 0.00 C ATOM 74 C GLY A 5 -4.154 -7.837 -6.480 1.00 0.00 C ATOM 75 O GLY A 5 -3.004 -8.242 -6.339 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.212 -9.684 -6.723 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.763 -8.911 -8.231 1.00 0.00 H new ATOM 79 N TRP A 6 -4.543 -6.647 -6.009 1.00 0.00 N ATOM 80 CA TRP A 6 -3.658 -5.767 -5.236 1.00 0.00 C ATOM 81 C TRP A 6 -3.721 -6.080 -3.729 1.00 0.00 C ATOM 82 O TRP A 6 -4.804 -6.281 -3.181 1.00 0.00 O ATOM 83 CB TRP A 6 -4.014 -4.310 -5.542 1.00 0.00 C ATOM 84 CG TRP A 6 -3.759 -3.860 -6.953 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.565 -4.088 -8.014 1.00 0.00 C ATOM 86 CD2 TRP A 6 -2.620 -3.122 -7.486 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.040 -3.500 -9.145 1.00 0.00 N ATOM 88 CE2 TRP A 6 -2.832 -2.897 -8.880 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.405 -2.664 -6.942 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -1.895 -2.240 -9.692 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.447 -2.034 -7.753 1.00 0.00 C ATOM 92 CH2 TRP A 6 -0.689 -1.805 -9.118 1.00 0.00 C ATOM 0 H TRP A 6 -5.479 -6.267 -6.152 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.624 -5.943 -5.533 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.070 -4.158 -5.317 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.448 -3.667 -4.867 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.487 -4.650 -7.980 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.489 -3.511 -10.061 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.207 -2.799 -5.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.097 -2.072 -10.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.491 -1.720 -7.320 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.048 -1.297 -9.722 1.00 0.00 H new ATOM 103 N GLU A 7 -2.563 -6.118 -3.055 1.00 0.00 N ATOM 104 CA GLU A 7 -2.433 -6.469 -1.629 1.00 0.00 C ATOM 105 C GLU A 7 -1.360 -5.600 -0.930 1.00 0.00 C ATOM 106 O GLU A 7 -0.398 -5.173 -1.560 1.00 0.00 O ATOM 107 CB GLU A 7 -2.105 -7.977 -1.547 1.00 0.00 C ATOM 108 CG GLU A 7 -2.622 -8.694 -0.291 1.00 0.00 C ATOM 109 CD GLU A 7 -1.833 -8.347 0.969 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.690 -8.847 1.106 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.341 -7.541 1.783 1.00 0.00 O ATOM 0 H GLU A 7 -1.668 -5.901 -3.494 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.365 -6.268 -1.101 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.522 -8.471 -2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.023 -8.100 -1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.670 -8.435 -0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.580 -9.771 -0.453 1.00 0.00 H new ATOM 118 N LYS A 8 -1.501 -5.351 0.378 1.00 0.00 N ATOM 119 CA LYS A 8 -0.619 -4.539 1.230 1.00 0.00 C ATOM 120 C LYS A 8 0.775 -5.164 1.370 1.00 0.00 C ATOM 121 O LYS A 8 0.900 -6.337 1.724 1.00 0.00 O ATOM 122 CB LYS A 8 -1.351 -4.358 2.581 1.00 0.00 C ATOM 123 CG LYS A 8 -0.532 -3.958 3.821 1.00 0.00 C ATOM 124 CD LYS A 8 0.247 -5.070 4.558 1.00 0.00 C ATOM 125 CE LYS A 8 -0.520 -6.369 4.883 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.579 -7.327 3.749 1.00 0.00 N ATOM 0 H LYS A 8 -2.285 -5.736 0.905 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.429 -3.563 0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.124 -3.603 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.859 -5.295 2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.183 -3.193 3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.212 -3.494 4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.115 -5.332 3.954 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.623 -4.656 5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.046 -6.857 5.735 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.536 -6.115 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.435 -8.294 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.509 -7.262 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.165 -7.096 3.060 1.00 0.00 H new ATOM 140 N ARG A 9 1.831 -4.366 1.166 1.00 0.00 N ATOM 141 CA ARG A 9 3.244 -4.754 1.348 1.00 0.00 C ATOM 142 C ARG A 9 4.088 -3.608 1.930 1.00 0.00 C ATOM 143 O ARG A 9 3.652 -2.460 1.967 1.00 0.00 O ATOM 144 CB ARG A 9 3.828 -5.238 0.000 1.00 0.00 C ATOM 145 CG ARG A 9 3.113 -6.443 -0.638 1.00 0.00 C ATOM 146 CD ARG A 9 3.156 -7.728 0.204 1.00 0.00 C ATOM 147 NE ARG A 9 1.946 -8.550 0.014 1.00 0.00 N ATOM 148 CZ ARG A 9 1.781 -9.607 -0.764 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.687 -10.003 -1.629 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.671 -10.288 -0.655 1.00 0.00 N ATOM 0 H ARG A 9 1.726 -3.399 0.859 1.00 0.00 H new ATOM 0 HA ARG A 9 3.280 -5.569 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.803 -4.408 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.876 -5.497 0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.072 -6.177 -0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.564 -6.645 -1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.037 -8.310 -0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.257 -7.468 1.258 1.00 0.00 H new ATOM 0 HE ARG A 9 1.129 -8.266 0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.563 -9.489 -1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.515 -10.825 -2.208 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.040 -10.000 0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.516 -11.108 -1.242 1.00 0.00 H new ATOM 164 N MET A 10 5.307 -3.935 2.374 1.00 0.00 N ATOM 165 CA MET A 10 6.277 -3.003 2.963 1.00 0.00 C ATOM 166 C MET A 10 7.397 -2.684 1.969 1.00 0.00 C ATOM 167 O MET A 10 8.013 -3.595 1.416 1.00 0.00 O ATOM 168 CB MET A 10 6.883 -3.611 4.239 1.00 0.00 C ATOM 169 CG MET A 10 5.901 -3.625 5.414 1.00 0.00 C ATOM 170 SD MET A 10 5.522 -1.980 6.076 1.00 0.00 S ATOM 171 CE MET A 10 4.404 -2.447 7.422 1.00 0.00 C ATOM 0 H MET A 10 5.659 -4.892 2.332 1.00 0.00 H new ATOM 0 HA MET A 10 5.754 -2.079 3.211 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.208 -4.630 4.031 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.771 -3.044 4.520 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.973 -4.099 5.094 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.314 -4.241 6.213 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.069 -1.551 7.944 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.541 -2.973 7.013 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.928 -3.099 8.121 1.00 0.00 H new ATOM 181 N PHE A 11 7.655 -1.394 1.735 1.00 0.00 N ATOM 182 CA PHE A 11 8.744 -0.909 0.888 1.00 0.00 C ATOM 183 C PHE A 11 10.053 -0.766 1.685 1.00 0.00 C ATOM 184 O PHE A 11 10.044 -0.548 2.899 1.00 0.00 O ATOM 185 CB PHE A 11 8.333 0.420 0.234 1.00 0.00 C ATOM 186 CG PHE A 11 9.038 0.677 -1.086 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.558 0.067 -2.261 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.179 1.500 -1.148 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.216 0.272 -3.486 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.838 1.703 -2.373 1.00 0.00 C ATOM 191 CZ PHE A 11 10.358 1.090 -3.542 1.00 0.00 C ATOM 0 H PHE A 11 7.098 -0.642 2.140 1.00 0.00 H new ATOM 0 HA PHE A 11 8.933 -1.641 0.103 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.255 0.419 0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.550 1.238 0.920 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.680 -0.561 -2.221 1.00 0.00 H new ATOM 0 HD2 PHE A 11 10.549 1.976 -0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.844 -0.199 -4.384 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.715 2.332 -2.415 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.865 1.247 -4.482 1.00 0.00 H new ATOM 201 N ALA A 12 11.188 -0.846 0.979 1.00 0.00 N ATOM 202 CA ALA A 12 12.536 -0.949 1.549 1.00 0.00 C ATOM 203 C ALA A 12 12.994 0.219 2.448 1.00 0.00 C ATOM 204 O ALA A 12 13.974 0.068 3.174 1.00 0.00 O ATOM 205 CB ALA A 12 13.517 -1.154 0.388 1.00 0.00 C ATOM 0 H ALA A 12 11.192 -0.841 -0.041 1.00 0.00 H new ATOM 0 HA ALA A 12 12.515 -1.795 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.531 -1.235 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.261 -2.068 -0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.457 -0.305 -0.293 1.00 0.00 H new ATOM 211 N ASN A 13 12.303 1.365 2.429 1.00 0.00 N ATOM 212 CA ASN A 13 12.584 2.502 3.310 1.00 0.00 C ATOM 213 C ASN A 13 11.819 2.447 4.650 1.00 0.00 C ATOM 214 O ASN A 13 12.031 3.320 5.488 1.00 0.00 O ATOM 215 CB ASN A 13 12.232 3.797 2.557 1.00 0.00 C ATOM 216 CG ASN A 13 10.724 3.977 2.449 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.038 3.169 1.841 1.00 0.00 O ATOM 218 ND2 ASN A 13 10.173 4.983 3.095 1.00 0.00 N ATOM 0 H ASN A 13 11.523 1.530 1.793 1.00 0.00 H new ATOM 0 HA ASN A 13 13.643 2.467 3.567 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.667 4.652 3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.670 3.772 1.559 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.159 5.097 3.093 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.760 5.649 3.598 1.00 0.00 H new ATOM 225 N GLY A 14 10.906 1.483 4.834 1.00 0.00 N ATOM 226 CA GLY A 14 9.976 1.462 5.966 1.00 0.00 C ATOM 227 C GLY A 14 8.732 2.295 5.652 1.00 0.00 C ATOM 228 O GLY A 14 8.582 3.428 6.106 1.00 0.00 O ATOM 0 H GLY A 14 10.793 0.694 4.198 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.687 0.435 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.468 1.854 6.856 1.00 0.00 H new ATOM 232 N THR A 15 7.849 1.773 4.800 1.00 0.00 N ATOM 233 CA THR A 15 6.596 2.422 4.373 1.00 0.00 C ATOM 234 C THR A 15 5.673 1.355 3.785 1.00 0.00 C ATOM 235 O THR A 15 6.166 0.341 3.296 1.00 0.00 O ATOM 236 CB THR A 15 6.929 3.510 3.332 1.00 0.00 C ATOM 237 OG1 THR A 15 7.545 4.589 4.004 1.00 0.00 O ATOM 238 CG2 THR A 15 5.747 4.091 2.555 1.00 0.00 C ATOM 0 H THR A 15 7.985 0.858 4.371 1.00 0.00 H new ATOM 0 HA THR A 15 6.091 2.895 5.215 1.00 0.00 H new ATOM 0 HB THR A 15 7.560 3.009 2.598 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.673 4.357 4.947 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.107 4.845 1.855 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.246 3.294 2.005 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.044 4.549 3.251 1.00 0.00 H new ATOM 246 N VAL A 16 4.353 1.580 3.780 1.00 0.00 N ATOM 247 CA VAL A 16 3.399 0.654 3.153 1.00 0.00 C ATOM 248 C VAL A 16 3.083 1.090 1.726 1.00 0.00 C ATOM 249 O VAL A 16 2.892 2.270 1.436 1.00 0.00 O ATOM 250 CB VAL A 16 2.112 0.508 3.998 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.891 -0.030 3.234 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.397 -0.489 5.124 1.00 0.00 C ATOM 0 H VAL A 16 3.919 2.399 4.205 1.00 0.00 H new ATOM 0 HA VAL A 16 3.866 -0.330 3.108 1.00 0.00 H new ATOM 0 HB VAL A 16 1.863 1.513 4.339 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.039 -0.097 3.911 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.650 0.644 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.117 -1.020 2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.504 -0.611 5.737 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.677 -1.451 4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.213 -0.116 5.743 1.00 0.00 H new ATOM 262 N TYR A 17 2.986 0.090 0.853 1.00 0.00 N ATOM 263 CA TYR A 17 2.489 0.218 -0.512 1.00 0.00 C ATOM 264 C TYR A 17 1.583 -0.973 -0.843 1.00 0.00 C ATOM 265 O TYR A 17 1.384 -1.866 -0.013 1.00 0.00 O ATOM 266 CB TYR A 17 3.662 0.350 -1.496 1.00 0.00 C ATOM 267 CG TYR A 17 4.354 -0.957 -1.851 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.287 -1.519 -0.962 1.00 0.00 C ATOM 269 CD2 TYR A 17 4.053 -1.619 -3.059 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.949 -2.716 -1.296 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.715 -2.811 -3.398 1.00 0.00 C ATOM 272 CZ TYR A 17 5.668 -3.363 -2.519 1.00 0.00 C ATOM 273 OH TYR A 17 6.281 -4.534 -2.837 1.00 0.00 O ATOM 0 H TYR A 17 3.261 -0.864 1.086 1.00 0.00 H new ATOM 0 HA TYR A 17 1.892 1.125 -0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.297 0.811 -2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.400 1.030 -1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.496 -1.032 -0.021 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.310 -1.208 -3.727 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.673 -3.140 -0.616 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.493 -3.304 -4.333 1.00 0.00 H new ATOM 0 HH TYR A 17 5.969 -4.839 -3.714 1.00 0.00 H new ATOM 283 N TYR A 18 1.047 -1.000 -2.063 1.00 0.00 N ATOM 284 CA TYR A 18 0.120 -2.028 -2.510 1.00 0.00 C ATOM 285 C TYR A 18 0.661 -2.665 -3.797 1.00 0.00 C ATOM 286 O TYR A 18 1.058 -1.986 -4.745 1.00 0.00 O ATOM 287 CB TYR A 18 -1.289 -1.431 -2.590 1.00 0.00 C ATOM 288 CG TYR A 18 -1.702 -0.841 -1.247 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.345 0.484 -0.923 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.341 -1.643 -0.281 1.00 0.00 C ATOM 291 CE1 TYR A 18 -1.605 1.010 0.352 1.00 0.00 C ATOM 292 CE2 TYR A 18 -2.599 -1.123 0.999 1.00 0.00 C ATOM 293 CZ TYR A 18 -2.234 0.200 1.321 1.00 0.00 C ATOM 294 OH TYR A 18 -2.509 0.693 2.558 1.00 0.00 O ATOM 0 H TYR A 18 1.250 -0.298 -2.774 1.00 0.00 H new ATOM 0 HA TYR A 18 0.035 -2.853 -1.803 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.318 -0.657 -3.357 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.000 -2.202 -2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.865 1.103 -1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.632 -2.654 -0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.326 2.026 0.589 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.081 -1.742 1.742 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.944 -0.000 3.097 1.00 0.00 H new ATOM 304 N PHE A 19 0.728 -3.994 -3.792 1.00 0.00 N ATOM 305 CA PHE A 19 1.383 -4.846 -4.775 1.00 0.00 C ATOM 306 C PHE A 19 0.358 -5.735 -5.476 1.00 0.00 C ATOM 307 O PHE A 19 -0.380 -6.474 -4.820 1.00 0.00 O ATOM 308 CB PHE A 19 2.409 -5.701 -4.024 1.00 0.00 C ATOM 309 CG PHE A 19 3.083 -6.788 -4.838 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.194 -6.477 -5.643 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.616 -8.116 -4.773 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.844 -7.490 -6.369 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.269 -9.129 -5.497 1.00 0.00 C ATOM 314 CZ PHE A 19 4.380 -8.815 -6.298 1.00 0.00 C ATOM 0 H PHE A 19 0.295 -4.540 -3.047 1.00 0.00 H new ATOM 0 HA PHE A 19 1.872 -4.244 -5.541 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.180 -5.042 -3.624 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.913 -6.166 -3.172 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.548 -5.458 -5.703 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.755 -8.356 -4.166 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.700 -7.250 -6.982 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.917 -10.148 -5.438 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.878 -9.592 -6.859 1.00 0.00 H new ATOM 324 N ASN A 20 0.314 -5.668 -6.806 1.00 0.00 N ATOM 325 CA ASN A 20 -0.515 -6.533 -7.624 1.00 0.00 C ATOM 326 C ASN A 20 0.114 -7.926 -7.763 1.00 0.00 C ATOM 327 O ASN A 20 0.972 -8.149 -8.616 1.00 0.00 O ATOM 328 CB ASN A 20 -0.760 -5.889 -8.986 1.00 0.00 C ATOM 329 CG ASN A 20 -1.799 -6.698 -9.734 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.457 -7.634 -10.446 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.071 -6.410 -9.543 1.00 0.00 N ATOM 0 H ASN A 20 0.863 -5.000 -7.347 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.479 -6.663 -7.132 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.101 -4.861 -8.861 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.168 -5.849 -9.556 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.794 -6.972 -9.993 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.332 -5.626 -8.946 1.00 0.00 H new ATOM 338 N HIS A 21 -0.340 -8.889 -6.962 1.00 0.00 N ATOM 339 CA HIS A 21 0.192 -10.252 -6.971 1.00 0.00 C ATOM 340 C HIS A 21 -0.216 -11.091 -8.201 1.00 0.00 C ATOM 341 O HIS A 21 0.120 -12.271 -8.257 1.00 0.00 O ATOM 342 CB HIS A 21 -0.134 -10.925 -5.629 1.00 0.00 C ATOM 343 CG HIS A 21 -1.607 -11.095 -5.345 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.327 -10.406 -4.395 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.468 -11.947 -5.983 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.601 -10.829 -4.467 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.735 -11.764 -5.421 1.00 0.00 N ATOM 0 H HIS A 21 -1.090 -8.746 -6.286 1.00 0.00 H new ATOM 0 HA HIS A 21 1.275 -10.188 -7.078 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.341 -11.906 -5.606 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.310 -10.336 -4.826 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.215 -12.635 -6.776 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.405 -10.467 -3.844 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.594 -12.247 -5.685 1.00 0.00 H new ATOM 355 N ILE A 22 -0.911 -10.502 -9.190 1.00 0.00 N ATOM 356 CA ILE A 22 -1.213 -11.141 -10.481 1.00 0.00 C ATOM 357 C ILE A 22 -0.184 -10.720 -11.557 1.00 0.00 C ATOM 358 O ILE A 22 -0.005 -11.428 -12.545 1.00 0.00 O ATOM 359 CB ILE A 22 -2.686 -10.840 -10.882 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.656 -11.336 -9.776 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.054 -11.475 -12.237 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.141 -11.042 -10.034 1.00 0.00 C ATOM 0 H ILE A 22 -1.283 -9.556 -9.113 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.121 -12.223 -10.390 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.783 -9.760 -10.988 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.529 -12.412 -9.659 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.369 -10.877 -8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.091 -11.241 -12.479 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.401 -11.078 -13.014 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.931 -12.556 -12.177 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.737 -11.427 -9.207 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.289 -9.965 -10.119 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.452 -11.525 -10.960 1.00 0.00 H new ATOM 374 N THR A 23 0.529 -9.600 -11.358 1.00 0.00 N ATOM 375 CA THR A 23 1.420 -8.990 -12.367 1.00 0.00 C ATOM 376 C THR A 23 2.795 -8.568 -11.843 1.00 0.00 C ATOM 377 O THR A 23 3.719 -8.440 -12.644 1.00 0.00 O ATOM 378 CB THR A 23 0.777 -7.731 -12.969 1.00 0.00 C ATOM 379 OG1 THR A 23 0.520 -6.806 -11.937 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.529 -8.006 -13.717 1.00 0.00 C ATOM 0 H THR A 23 0.505 -9.082 -10.479 1.00 0.00 H new ATOM 0 HA THR A 23 1.563 -9.782 -13.102 1.00 0.00 H new ATOM 0 HB THR A 23 1.486 -7.338 -13.698 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.035 -7.252 -11.211 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.925 -7.071 -14.114 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.339 -8.698 -14.538 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.255 -8.445 -13.033 1.00 0.00 H new ATOM 388 N ASN A 24 2.941 -8.379 -10.526 1.00 0.00 N ATOM 389 CA ASN A 24 4.072 -7.788 -9.802 1.00 0.00 C ATOM 390 C ASN A 24 4.083 -6.244 -9.825 1.00 0.00 C ATOM 391 O ASN A 24 5.053 -5.649 -9.355 1.00 0.00 O ATOM 392 CB ASN A 24 5.438 -8.392 -10.195 1.00 0.00 C ATOM 393 CG ASN A 24 5.461 -9.911 -10.192 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.719 -10.550 -9.185 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.193 -10.519 -11.330 1.00 0.00 N ATOM 0 H ASN A 24 2.203 -8.662 -9.882 1.00 0.00 H new ATOM 0 HA ASN A 24 3.907 -8.069 -8.762 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.710 -8.036 -11.189 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.199 -8.025 -9.506 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.199 -11.538 -11.378 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.979 -9.971 -12.163 1.00 0.00 H new ATOM 402 N ALA A 25 3.038 -5.578 -10.349 1.00 0.00 N ATOM 403 CA ALA A 25 2.965 -4.113 -10.299 1.00 0.00 C ATOM 404 C ALA A 25 2.884 -3.577 -8.850 1.00 0.00 C ATOM 405 O ALA A 25 2.430 -4.274 -7.944 1.00 0.00 O ATOM 406 CB ALA A 25 1.775 -3.642 -11.145 1.00 0.00 C ATOM 0 H ALA A 25 2.244 -6.027 -10.805 1.00 0.00 H new ATOM 0 HA ALA A 25 3.886 -3.705 -10.715 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.714 -2.554 -11.113 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.910 -3.968 -12.176 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.854 -4.069 -10.747 1.00 0.00 H new ATOM 412 N SER A 26 3.287 -2.319 -8.634 1.00 0.00 N ATOM 413 CA SER A 26 3.383 -1.691 -7.307 1.00 0.00 C ATOM 414 C SER A 26 2.900 -0.242 -7.333 1.00 0.00 C ATOM 415 O SER A 26 3.369 0.531 -8.173 1.00 0.00 O ATOM 416 CB SER A 26 4.838 -1.694 -6.833 1.00 0.00 C ATOM 417 OG SER A 26 5.633 -0.922 -7.712 1.00 0.00 O ATOM 0 H SER A 26 3.562 -1.694 -9.392 1.00 0.00 H new ATOM 0 HA SER A 26 2.751 -2.268 -6.631 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.901 -1.290 -5.822 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.214 -2.716 -6.792 1.00 0.00 H new ATOM 0 HG SER A 26 5.060 -0.311 -8.220 1.00 0.00 H new ATOM 423 N GLN A 27 2.014 0.134 -6.406 1.00 0.00 N ATOM 424 CA GLN A 27 1.414 1.467 -6.342 1.00 0.00 C ATOM 425 C GLN A 27 1.015 1.832 -4.900 1.00 0.00 C ATOM 426 O GLN A 27 0.850 0.962 -4.047 1.00 0.00 O ATOM 427 CB GLN A 27 0.210 1.489 -7.313 1.00 0.00 C ATOM 428 CG GLN A 27 -0.435 2.859 -7.575 1.00 0.00 C ATOM 429 CD GLN A 27 0.582 3.949 -7.899 1.00 0.00 C ATOM 430 OE1 GLN A 27 1.121 4.591 -7.009 1.00 0.00 O ATOM 431 NE2 GLN A 27 0.896 4.175 -9.159 1.00 0.00 N ATOM 0 H GLN A 27 1.689 -0.490 -5.668 1.00 0.00 H new ATOM 0 HA GLN A 27 2.135 2.225 -6.647 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.535 1.077 -8.268 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.557 0.820 -6.921 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.139 2.770 -8.403 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.010 3.156 -6.698 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.446 3.639 -9.901 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.589 4.886 -9.392 1.00 0.00 H new ATOM 440 N PHE A 28 0.868 3.130 -4.622 1.00 0.00 N ATOM 441 CA PHE A 28 0.454 3.659 -3.318 1.00 0.00 C ATOM 442 C PHE A 28 -1.069 3.829 -3.149 1.00 0.00 C ATOM 443 O PHE A 28 -1.511 4.247 -2.079 1.00 0.00 O ATOM 444 CB PHE A 28 1.227 4.955 -3.049 1.00 0.00 C ATOM 445 CG PHE A 28 2.730 4.742 -3.046 1.00 0.00 C ATOM 446 CD1 PHE A 28 3.340 4.051 -1.981 1.00 0.00 C ATOM 447 CD2 PHE A 28 3.512 5.181 -4.132 1.00 0.00 C ATOM 448 CE1 PHE A 28 4.727 3.824 -1.989 1.00 0.00 C ATOM 449 CE2 PHE A 28 4.898 4.946 -4.143 1.00 0.00 C ATOM 450 CZ PHE A 28 5.507 4.271 -3.069 1.00 0.00 C ATOM 0 H PHE A 28 1.037 3.860 -5.313 1.00 0.00 H new ATOM 0 HA PHE A 28 0.706 2.915 -2.563 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.969 5.693 -3.808 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.919 5.366 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.741 3.695 -1.156 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.046 5.699 -4.957 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.194 3.306 -1.164 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.496 5.284 -4.977 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.573 4.097 -3.075 1.00 0.00 H new