USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 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= 2.34 K(o=3.4,f=-4.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 1.1 USER MOD Single : A 8 LYS NZ :NH3+ 146:sc= 1.28 (180deg=1.07) USER MOD Single : A 10 MET CE :methyl 175:sc= 0 (180deg=-0.0199) USER MOD Single : A 13 ASN : amide:sc= 1.03 K(o=1,f=-0.05) USER MOD Single : A 15 THR OG1 : rot 65:sc= 1.28 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= -0.246 K(o=-0.25,f=-1.4!) USER MOD Single : A 24 ASN : amide:sc= 0.304 X(o=0.3,f=-0.081) USER MOD Single : A 26 SER OG : rot 33:sc= 0.396 USER MOD Single : A 27 GLN : amide:sc= -0.119 K(o=-0.12,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.585 -8.562 -7.192 1.00 0.00 N ATOM 73 CA GLY A 5 -5.201 -9.037 -7.136 1.00 0.00 C ATOM 74 C GLY A 5 -4.208 -8.113 -6.424 1.00 0.00 C ATOM 75 O GLY A 5 -3.042 -8.482 -6.312 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.189 -10.006 -6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.851 -9.199 -8.155 1.00 0.00 H new ATOM 79 N TRP A 6 -4.619 -6.928 -5.953 1.00 0.00 N ATOM 80 CA TRP A 6 -3.723 -6.027 -5.217 1.00 0.00 C ATOM 81 C TRP A 6 -3.698 -6.334 -3.708 1.00 0.00 C ATOM 82 O TRP A 6 -4.736 -6.591 -3.104 1.00 0.00 O ATOM 83 CB TRP A 6 -4.120 -4.579 -5.501 1.00 0.00 C ATOM 84 CG TRP A 6 -3.924 -4.111 -6.915 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.757 -4.344 -7.954 1.00 0.00 C ATOM 86 CD2 TRP A 6 -2.817 -3.347 -7.474 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.282 -3.726 -9.092 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.080 -3.099 -8.855 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.589 -2.885 -6.965 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.186 -2.405 -9.685 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.668 -2.227 -7.797 1.00 0.00 C ATOM 92 CH2 TRP A 6 -0.966 -1.967 -9.145 1.00 0.00 C ATOM 0 H TRP A 6 -5.567 -6.571 -6.069 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.703 -6.188 -5.567 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.170 -4.452 -5.239 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.546 -3.929 -4.841 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.663 -4.929 -7.901 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.760 -3.733 -9.993 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.352 -3.038 -5.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.432 -2.212 -10.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.284 -1.916 -7.394 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.260 -1.433 -9.763 1.00 0.00 H new ATOM 103 N GLU A 7 -2.505 -6.298 -3.095 1.00 0.00 N ATOM 104 CA GLU A 7 -2.263 -6.713 -1.703 1.00 0.00 C ATOM 105 C GLU A 7 -1.218 -5.827 -0.988 1.00 0.00 C ATOM 106 O GLU A 7 -0.325 -5.280 -1.628 1.00 0.00 O ATOM 107 CB GLU A 7 -1.833 -8.194 -1.717 1.00 0.00 C ATOM 108 CG GLU A 7 -2.755 -9.084 -0.877 1.00 0.00 C ATOM 109 CD GLU A 7 -2.439 -8.945 0.611 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.772 -7.889 1.205 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.756 -9.853 1.141 1.00 0.00 O ATOM 0 H GLU A 7 -1.660 -5.972 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.183 -6.591 -1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.823 -8.556 -2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.813 -8.276 -1.340 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.795 -8.812 -1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.640 -10.124 -1.182 1.00 0.00 H new ATOM 118 N LYS A 8 -1.309 -5.699 0.345 1.00 0.00 N ATOM 119 CA LYS A 8 -0.551 -4.743 1.178 1.00 0.00 C ATOM 120 C LYS A 8 0.849 -5.240 1.593 1.00 0.00 C ATOM 121 O LYS A 8 0.995 -6.197 2.353 1.00 0.00 O ATOM 122 CB LYS A 8 -1.438 -4.339 2.372 1.00 0.00 C ATOM 123 CG LYS A 8 -1.521 -5.397 3.482 1.00 0.00 C ATOM 124 CD LYS A 8 -2.755 -5.267 4.386 1.00 0.00 C ATOM 125 CE LYS A 8 -4.076 -5.661 3.703 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.129 -7.101 3.346 1.00 0.00 N ATOM 0 H LYS A 8 -1.938 -6.281 0.898 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.325 -3.861 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.054 -3.412 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.444 -4.131 2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.522 -6.387 3.025 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.625 -5.331 4.099 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.614 -5.892 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.831 -4.237 4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.908 -5.424 4.366 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.207 -5.062 2.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.105 -7.447 3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.813 -7.227 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.506 -7.639 3.982 1.00 0.00 H new ATOM 140 N ARG A 9 1.910 -4.606 1.097 1.00 0.00 N ATOM 141 CA ARG A 9 3.317 -5.038 1.236 1.00 0.00 C ATOM 142 C ARG A 9 4.193 -3.901 1.776 1.00 0.00 C ATOM 143 O ARG A 9 3.805 -2.736 1.743 1.00 0.00 O ATOM 144 CB ARG A 9 3.858 -5.533 -0.124 1.00 0.00 C ATOM 145 CG ARG A 9 3.126 -6.696 -0.823 1.00 0.00 C ATOM 146 CD ARG A 9 3.203 -8.082 -0.155 1.00 0.00 C ATOM 147 NE ARG A 9 2.276 -8.210 0.979 1.00 0.00 N ATOM 148 CZ ARG A 9 1.214 -8.990 1.129 1.00 0.00 C ATOM 149 NH1 ARG A 9 0.842 -9.935 0.303 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.416 -8.779 2.137 1.00 0.00 N ATOM 0 H ARG A 9 1.819 -3.741 0.564 1.00 0.00 H new ATOM 0 HA ARG A 9 3.352 -5.859 1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.863 -4.685 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.896 -5.833 0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.074 -6.425 -0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.524 -6.786 -1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.978 -8.851 -0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.222 -8.260 0.190 1.00 0.00 H new ATOM 0 HE ARG A 9 2.482 -7.605 1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.387 -10.120 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.007 -10.486 0.502 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.613 -8.024 2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.406 -9.369 2.269 1.00 0.00 H new ATOM 164 N MET A 10 5.389 -4.244 2.260 1.00 0.00 N ATOM 165 CA MET A 10 6.300 -3.311 2.929 1.00 0.00 C ATOM 166 C MET A 10 7.422 -2.863 1.985 1.00 0.00 C ATOM 167 O MET A 10 7.968 -3.660 1.223 1.00 0.00 O ATOM 168 CB MET A 10 6.880 -3.950 4.202 1.00 0.00 C ATOM 169 CG MET A 10 5.847 -4.101 5.332 1.00 0.00 C ATOM 170 SD MET A 10 4.516 -5.321 5.101 1.00 0.00 S ATOM 171 CE MET A 10 5.453 -6.867 5.226 1.00 0.00 C ATOM 0 H MET A 10 5.758 -5.193 2.197 1.00 0.00 H new ATOM 0 HA MET A 10 5.732 -2.425 3.214 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.285 -4.932 3.955 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.712 -3.343 4.558 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.384 -4.358 6.245 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.385 -3.128 5.497 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.766 -7.713 5.194 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.153 -6.937 4.393 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.005 -6.883 6.166 1.00 0.00 H new ATOM 181 N PHE A 11 7.763 -1.574 2.052 1.00 0.00 N ATOM 182 CA PHE A 11 8.767 -0.901 1.233 1.00 0.00 C ATOM 183 C PHE A 11 10.005 -0.510 2.055 1.00 0.00 C ATOM 184 O PHE A 11 9.899 -0.125 3.223 1.00 0.00 O ATOM 185 CB PHE A 11 8.120 0.337 0.597 1.00 0.00 C ATOM 186 CG PHE A 11 9.008 1.078 -0.386 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.486 0.421 -1.537 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.356 2.422 -0.157 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.327 1.097 -2.437 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.190 3.101 -1.062 1.00 0.00 C ATOM 191 CZ PHE A 11 10.682 2.436 -2.198 1.00 0.00 C ATOM 0 H PHE A 11 7.320 -0.939 2.716 1.00 0.00 H new ATOM 0 HA PHE A 11 9.113 -1.584 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.208 0.031 0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.825 1.024 1.390 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.205 -0.604 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.981 2.934 0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.701 0.588 -3.313 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.453 4.133 -0.884 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.333 2.954 -2.887 1.00 0.00 H new ATOM 201 N ALA A 12 11.178 -0.546 1.406 1.00 0.00 N ATOM 202 CA ALA A 12 12.488 -0.332 2.025 1.00 0.00 C ATOM 203 C ALA A 12 12.611 0.992 2.799 1.00 0.00 C ATOM 204 O ALA A 12 13.282 1.032 3.826 1.00 0.00 O ATOM 205 CB ALA A 12 13.559 -0.433 0.932 1.00 0.00 C ATOM 0 H ALA A 12 11.240 -0.731 0.405 1.00 0.00 H new ATOM 0 HA ALA A 12 12.627 -1.106 2.780 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.544 -0.276 1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.519 -1.421 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.376 0.327 0.172 1.00 0.00 H new ATOM 211 N ASN A 13 11.903 2.047 2.377 1.00 0.00 N ATOM 212 CA ASN A 13 11.785 3.312 3.112 1.00 0.00 C ATOM 213 C ASN A 13 10.827 3.206 4.332 1.00 0.00 C ATOM 214 O ASN A 13 10.070 4.143 4.606 1.00 0.00 O ATOM 215 CB ASN A 13 11.413 4.425 2.110 1.00 0.00 C ATOM 216 CG ASN A 13 11.884 5.810 2.539 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.724 6.421 1.901 1.00 0.00 O ATOM 218 ND2 ASN A 13 11.369 6.338 3.629 1.00 0.00 N ATOM 0 H ASN A 13 11.386 2.045 1.498 1.00 0.00 H new ATOM 0 HA ASN A 13 12.743 3.570 3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.845 4.188 1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.331 4.441 1.982 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.673 7.260 3.941 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.666 5.825 4.161 1.00 0.00 H new ATOM 225 N GLY A 14 10.790 2.053 5.019 1.00 0.00 N ATOM 226 CA GLY A 14 9.990 1.799 6.227 1.00 0.00 C ATOM 227 C GLY A 14 8.521 2.177 6.045 1.00 0.00 C ATOM 228 O GLY A 14 7.923 2.799 6.919 1.00 0.00 O ATOM 0 H GLY A 14 11.338 1.241 4.737 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.060 0.744 6.490 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.407 2.364 7.061 1.00 0.00 H new ATOM 232 N THR A 15 7.972 1.840 4.876 1.00 0.00 N ATOM 233 CA THR A 15 6.660 2.290 4.398 1.00 0.00 C ATOM 234 C THR A 15 5.815 1.080 3.977 1.00 0.00 C ATOM 235 O THR A 15 6.340 -0.026 3.856 1.00 0.00 O ATOM 236 CB THR A 15 6.933 3.298 3.258 1.00 0.00 C ATOM 237 OG1 THR A 15 7.524 4.466 3.789 1.00 0.00 O ATOM 238 CG2 THR A 15 5.723 3.760 2.447 1.00 0.00 C ATOM 0 H THR A 15 8.444 1.225 4.212 1.00 0.00 H new ATOM 0 HA THR A 15 6.074 2.789 5.170 1.00 0.00 H new ATOM 0 HB THR A 15 7.576 2.740 2.577 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.408 4.249 4.152 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.046 4.464 1.680 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.252 2.899 1.974 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.007 4.248 3.108 1.00 0.00 H new ATOM 246 N VAL A 16 4.515 1.270 3.727 1.00 0.00 N ATOM 247 CA VAL A 16 3.641 0.258 3.115 1.00 0.00 C ATOM 248 C VAL A 16 3.154 0.747 1.753 1.00 0.00 C ATOM 249 O VAL A 16 2.884 1.931 1.554 1.00 0.00 O ATOM 250 CB VAL A 16 2.492 -0.144 4.070 1.00 0.00 C ATOM 251 CG1 VAL A 16 1.245 -0.730 3.384 1.00 0.00 C ATOM 252 CG2 VAL A 16 3.010 -1.214 5.038 1.00 0.00 C ATOM 0 H VAL A 16 4.032 2.141 3.946 1.00 0.00 H new ATOM 0 HA VAL A 16 4.211 -0.655 2.943 1.00 0.00 H new ATOM 0 HB VAL A 16 2.186 0.782 4.558 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.498 -0.980 4.138 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.831 0.004 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.521 -1.630 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.210 -1.507 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.344 -2.085 4.473 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.845 -0.812 5.612 1.00 0.00 H new ATOM 262 N TYR A 17 3.043 -0.199 0.823 1.00 0.00 N ATOM 263 CA TYR A 17 2.529 -0.024 -0.528 1.00 0.00 C ATOM 264 C TYR A 17 1.609 -1.197 -0.893 1.00 0.00 C ATOM 265 O TYR A 17 1.400 -2.116 -0.096 1.00 0.00 O ATOM 266 CB TYR A 17 3.705 0.121 -1.510 1.00 0.00 C ATOM 267 CG TYR A 17 4.362 -1.180 -1.943 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.296 -1.816 -1.103 1.00 0.00 C ATOM 269 CD2 TYR A 17 4.041 -1.756 -3.190 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.945 -2.993 -1.524 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.689 -2.927 -3.617 1.00 0.00 C ATOM 272 CZ TYR A 17 5.645 -3.548 -2.788 1.00 0.00 C ATOM 273 OH TYR A 17 6.247 -4.698 -3.196 1.00 0.00 O ATOM 0 H TYR A 17 3.326 -1.162 1.005 1.00 0.00 H new ATOM 0 HA TYR A 17 1.933 0.886 -0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.350 0.642 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.463 0.755 -1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.516 -1.399 -0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.294 -1.295 -3.819 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.670 -3.470 -0.882 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.454 -3.352 -4.582 1.00 0.00 H new ATOM 0 HH TYR A 17 5.923 -4.937 -4.089 1.00 0.00 H new ATOM 283 N TYR A 18 1.072 -1.173 -2.111 1.00 0.00 N ATOM 284 CA TYR A 18 0.113 -2.148 -2.604 1.00 0.00 C ATOM 285 C TYR A 18 0.623 -2.765 -3.914 1.00 0.00 C ATOM 286 O TYR A 18 0.994 -2.068 -4.860 1.00 0.00 O ATOM 287 CB TYR A 18 -1.275 -1.495 -2.658 1.00 0.00 C ATOM 288 CG TYR A 18 -1.665 -0.929 -1.297 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.208 -1.772 -0.306 1.00 0.00 C ATOM 290 CD2 TYR A 18 -1.350 0.407 -0.969 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.385 -1.300 1.005 1.00 0.00 C ATOM 292 CE2 TYR A 18 -1.505 0.879 0.347 1.00 0.00 C ATOM 293 CZ TYR A 18 -2.022 0.021 1.341 1.00 0.00 C ATOM 294 OH TYR A 18 -2.207 0.472 2.609 1.00 0.00 O ATOM 0 H TYR A 18 1.301 -0.454 -2.797 1.00 0.00 H new ATOM 0 HA TYR A 18 0.006 -2.999 -1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.277 -0.698 -3.402 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.015 -2.230 -2.976 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.489 -2.784 -0.556 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.986 1.074 -1.736 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.801 -1.952 1.759 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.230 1.893 0.596 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.904 1.402 2.673 1.00 0.00 H new ATOM 304 N PHE A 19 0.691 -4.096 -3.930 1.00 0.00 N ATOM 305 CA PHE A 19 1.323 -4.937 -4.943 1.00 0.00 C ATOM 306 C PHE A 19 0.292 -5.846 -5.610 1.00 0.00 C ATOM 307 O PHE A 19 -0.412 -6.592 -4.927 1.00 0.00 O ATOM 308 CB PHE A 19 2.386 -5.784 -4.236 1.00 0.00 C ATOM 309 CG PHE A 19 3.050 -6.848 -5.089 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.126 -6.505 -5.930 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.610 -8.187 -5.026 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.768 -7.497 -6.690 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.259 -9.178 -5.782 1.00 0.00 C ATOM 314 CZ PHE A 19 4.335 -8.834 -6.618 1.00 0.00 C ATOM 0 H PHE A 19 0.276 -4.653 -3.183 1.00 0.00 H new ATOM 0 HA PHE A 19 1.771 -4.318 -5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.158 -5.118 -3.851 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.925 -6.269 -3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.458 -5.479 -5.991 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.773 -8.451 -4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.596 -7.233 -7.331 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.931 -10.205 -5.720 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.829 -9.595 -7.204 1.00 0.00 H new ATOM 324 N ASN A 20 0.205 -5.798 -6.940 1.00 0.00 N ATOM 325 CA ASN A 20 -0.643 -6.686 -7.718 1.00 0.00 C ATOM 326 C ASN A 20 0.008 -8.064 -7.894 1.00 0.00 C ATOM 327 O ASN A 20 0.834 -8.261 -8.785 1.00 0.00 O ATOM 328 CB ASN A 20 -0.972 -6.047 -9.065 1.00 0.00 C ATOM 329 CG ASN A 20 -2.024 -6.881 -9.770 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.690 -7.792 -10.515 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.291 -6.635 -9.508 1.00 0.00 N ATOM 0 H ASN A 20 0.729 -5.132 -7.508 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.575 -6.840 -7.175 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.335 -5.030 -8.919 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.073 -5.980 -9.678 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.020 -7.210 -9.930 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.543 -5.869 -8.883 1.00 0.00 H new ATOM 338 N HIS A 21 -0.393 -9.044 -7.086 1.00 0.00 N ATOM 339 CA HIS A 21 0.169 -10.395 -7.130 1.00 0.00 C ATOM 340 C HIS A 21 -0.262 -11.230 -8.356 1.00 0.00 C ATOM 341 O HIS A 21 0.103 -12.400 -8.440 1.00 0.00 O ATOM 342 CB HIS A 21 -0.093 -11.093 -5.787 1.00 0.00 C ATOM 343 CG HIS A 21 -1.548 -11.336 -5.466 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.266 -10.714 -4.469 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.393 -12.210 -6.098 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.521 -11.194 -4.509 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.646 -12.103 -5.488 1.00 0.00 N ATOM 0 H HIS A 21 -1.119 -8.924 -6.380 1.00 0.00 H new ATOM 0 HA HIS A 21 1.246 -10.302 -7.273 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.429 -12.050 -5.785 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.343 -10.490 -4.990 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.137 -12.863 -6.919 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.317 -10.890 -3.846 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.491 -12.616 -5.738 1.00 0.00 H new ATOM 355 N ILE A 22 -1.007 -10.649 -9.310 1.00 0.00 N ATOM 356 CA ILE A 22 -1.342 -11.284 -10.596 1.00 0.00 C ATOM 357 C ILE A 22 -0.367 -10.825 -11.705 1.00 0.00 C ATOM 358 O ILE A 22 -0.213 -11.513 -12.710 1.00 0.00 O ATOM 359 CB ILE A 22 -2.838 -11.021 -10.936 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.751 -11.552 -9.799 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.242 -11.653 -12.282 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.251 -11.287 -9.992 1.00 0.00 C ATOM 0 H ILE A 22 -1.399 -9.713 -9.209 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.218 -12.364 -10.521 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.967 -9.943 -11.027 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.597 -12.627 -9.702 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.436 -11.099 -8.859 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.294 -11.445 -12.480 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.632 -11.230 -13.080 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.087 -12.731 -12.239 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.804 -11.695 -9.146 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.426 -10.213 -10.055 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.589 -11.764 -10.912 1.00 0.00 H new ATOM 374 N THR A 23 0.327 -9.691 -11.519 1.00 0.00 N ATOM 375 CA THR A 23 1.152 -9.042 -12.561 1.00 0.00 C ATOM 376 C THR A 23 2.529 -8.564 -12.094 1.00 0.00 C ATOM 377 O THR A 23 3.410 -8.382 -12.933 1.00 0.00 O ATOM 378 CB THR A 23 0.435 -7.810 -13.134 1.00 0.00 C ATOM 379 OG1 THR A 23 0.185 -6.895 -12.090 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.889 -8.137 -13.828 1.00 0.00 C ATOM 0 H THR A 23 0.334 -9.189 -10.631 1.00 0.00 H new ATOM 0 HA THR A 23 1.297 -9.828 -13.302 1.00 0.00 H new ATOM 0 HB THR A 23 1.096 -7.389 -13.891 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.207 -7.369 -11.327 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.338 -7.219 -14.207 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.706 -8.821 -14.657 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.568 -8.605 -13.115 1.00 0.00 H new ATOM 388 N ASN A 24 2.728 -8.381 -10.782 1.00 0.00 N ATOM 389 CA ASN A 24 3.863 -7.747 -10.101 1.00 0.00 C ATOM 390 C ASN A 24 3.803 -6.204 -10.110 1.00 0.00 C ATOM 391 O ASN A 24 4.761 -5.570 -9.665 1.00 0.00 O ATOM 392 CB ASN A 24 5.235 -8.281 -10.565 1.00 0.00 C ATOM 393 CG ASN A 24 5.331 -9.798 -10.595 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.663 -10.442 -9.613 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.047 -10.396 -11.734 1.00 0.00 N ATOM 0 H ASN A 24 2.033 -8.703 -10.108 1.00 0.00 H new ATOM 0 HA ASN A 24 3.759 -8.047 -9.058 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.445 -7.894 -11.562 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.008 -7.891 -9.902 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.103 -11.412 -11.804 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.771 -9.843 -12.545 1.00 0.00 H new ATOM 402 N ALA A 25 2.718 -5.581 -10.604 1.00 0.00 N ATOM 403 CA ALA A 25 2.585 -4.119 -10.565 1.00 0.00 C ATOM 404 C ALA A 25 2.548 -3.568 -9.121 1.00 0.00 C ATOM 405 O ALA A 25 2.178 -4.276 -8.184 1.00 0.00 O ATOM 406 CB ALA A 25 1.341 -3.711 -11.363 1.00 0.00 C ATOM 0 H ALA A 25 1.928 -6.065 -11.031 1.00 0.00 H new ATOM 0 HA ALA A 25 3.469 -3.676 -11.024 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.233 -2.627 -11.340 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.446 -4.043 -12.396 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.458 -4.173 -10.921 1.00 0.00 H new ATOM 412 N SER A 26 2.897 -2.288 -8.941 1.00 0.00 N ATOM 413 CA SER A 26 3.079 -1.653 -7.626 1.00 0.00 C ATOM 414 C SER A 26 2.515 -0.229 -7.587 1.00 0.00 C ATOM 415 O SER A 26 2.836 0.572 -8.466 1.00 0.00 O ATOM 416 CB SER A 26 4.572 -1.585 -7.294 1.00 0.00 C ATOM 417 OG SER A 26 5.230 -0.770 -8.247 1.00 0.00 O ATOM 0 H SER A 26 3.064 -1.651 -9.720 1.00 0.00 H new ATOM 0 HA SER A 26 2.539 -2.259 -6.898 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.715 -1.180 -6.292 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.002 -2.586 -7.297 1.00 0.00 H new ATOM 0 HG SER A 26 4.626 -0.055 -8.538 1.00 0.00 H new ATOM 423 N GLN A 27 1.749 0.095 -6.541 1.00 0.00 N ATOM 424 CA GLN A 27 1.138 1.409 -6.315 1.00 0.00 C ATOM 425 C GLN A 27 1.142 1.759 -4.821 1.00 0.00 C ATOM 426 O GLN A 27 1.166 0.876 -3.967 1.00 0.00 O ATOM 427 CB GLN A 27 -0.315 1.395 -6.847 1.00 0.00 C ATOM 428 CG GLN A 27 -0.545 2.344 -8.035 1.00 0.00 C ATOM 429 CD GLN A 27 -0.518 3.827 -7.663 1.00 0.00 C ATOM 430 OE1 GLN A 27 -0.362 4.215 -6.512 1.00 0.00 O ATOM 431 NE2 GLN A 27 -0.663 4.713 -8.626 1.00 0.00 N ATOM 0 H GLN A 27 1.529 -0.573 -5.802 1.00 0.00 H new ATOM 0 HA GLN A 27 1.718 2.164 -6.846 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.573 0.380 -7.149 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.992 1.669 -6.038 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.218 2.156 -8.790 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.508 2.112 -8.491 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.794 4.403 -9.589 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.645 5.710 -8.409 1.00 0.00 H new ATOM 440 N PHE A 28 1.114 3.054 -4.499 1.00 0.00 N ATOM 441 CA PHE A 28 0.890 3.542 -3.137 1.00 0.00 C ATOM 442 C PHE A 28 -0.604 3.774 -2.840 1.00 0.00 C ATOM 443 O PHE A 28 -0.959 3.972 -1.679 1.00 0.00 O ATOM 444 CB PHE A 28 1.752 4.782 -2.875 1.00 0.00 C ATOM 445 CG PHE A 28 3.241 4.474 -2.830 1.00 0.00 C ATOM 446 CD1 PHE A 28 3.779 3.770 -1.734 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.085 4.872 -3.884 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.156 3.481 -1.686 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.459 4.573 -3.839 1.00 0.00 C ATOM 450 CZ PHE A 28 5.996 3.880 -2.739 1.00 0.00 C ATOM 0 H PHE A 28 1.247 3.800 -5.182 1.00 0.00 H new ATOM 0 HA PHE A 28 1.204 2.768 -2.437 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.563 5.520 -3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.451 5.233 -1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.133 3.451 -0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.677 5.408 -4.728 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.567 2.952 -0.839 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.103 4.876 -4.651 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.052 3.655 -2.704 1.00 0.00 H new