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= 1.51 K(o=2.6,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 1.08 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 150:sc= 1.6 (180deg=-0.484!) USER MOD Set 2.2: A 18 TYR OH : rot 150:sc= 0.595 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.17 K(o=1.2,f=-0.08) USER MOD Single : A 15 THR OG1 : rot -1:sc= 0.981 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.228 K(o=-0.23,f=-1.4!) USER MOD Single : A 24 ASN : amide:sc= 0.255 X(o=0.26,f=0.066) USER MOD Single : A 26 SER OG : rot 61:sc= 1.11 USER MOD Single : A 27 GLN : amide:sc= 1.96 K(o=2,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -7.232 -8.231 -6.559 1.00 0.00 N ATOM 73 CA GLY A 5 -5.962 -8.728 -7.105 1.00 0.00 C ATOM 74 C GLY A 5 -4.767 -7.866 -6.685 1.00 0.00 C ATOM 75 O GLY A 5 -3.631 -8.337 -6.672 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.802 -9.753 -6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.023 -8.754 -8.193 1.00 0.00 H new ATOM 79 N TRP A 6 -5.027 -6.611 -6.305 1.00 0.00 N ATOM 80 CA TRP A 6 -4.058 -5.723 -5.673 1.00 0.00 C ATOM 81 C TRP A 6 -4.131 -5.891 -4.149 1.00 0.00 C ATOM 82 O TRP A 6 -5.205 -5.760 -3.565 1.00 0.00 O ATOM 83 CB TRP A 6 -4.359 -4.283 -6.093 1.00 0.00 C ATOM 84 CG TRP A 6 -4.107 -3.967 -7.537 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.929 -4.244 -8.575 1.00 0.00 C ATOM 86 CD2 TRP A 6 -2.957 -3.288 -8.117 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.380 -3.759 -9.749 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.166 -3.147 -9.520 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.756 -2.773 -7.592 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.237 -2.509 -10.359 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.819 -2.142 -8.423 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.051 -2.003 -9.800 1.00 0.00 C ATOM 0 H TRP A 6 -5.941 -6.178 -6.434 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.045 -5.971 -5.991 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.404 -4.068 -5.869 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.757 -3.611 -5.481 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.872 -4.765 -8.499 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.818 -3.843 -10.666 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.554 -2.865 -6.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.431 -2.409 -11.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.095 -1.757 -7.997 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.322 -1.510 -10.427 1.00 0.00 H new ATOM 103 N GLU A 7 -2.995 -6.174 -3.505 1.00 0.00 N ATOM 104 CA GLU A 7 -2.911 -6.460 -2.065 1.00 0.00 C ATOM 105 C GLU A 7 -1.784 -5.638 -1.406 1.00 0.00 C ATOM 106 O GLU A 7 -0.804 -5.299 -2.074 1.00 0.00 O ATOM 107 CB GLU A 7 -2.707 -7.982 -1.891 1.00 0.00 C ATOM 108 CG GLU A 7 -3.539 -8.589 -0.754 1.00 0.00 C ATOM 109 CD GLU A 7 -3.176 -7.959 0.586 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.155 -8.390 1.165 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.834 -6.954 0.951 1.00 0.00 O ATOM 0 H GLU A 7 -2.091 -6.212 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.832 -6.165 -1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.963 -8.483 -2.824 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.652 -8.179 -1.703 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.600 -8.439 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.372 -9.665 -0.711 1.00 0.00 H new ATOM 118 N LYS A 8 -1.901 -5.301 -0.110 1.00 0.00 N ATOM 119 CA LYS A 8 -0.944 -4.418 0.567 1.00 0.00 C ATOM 120 C LYS A 8 0.363 -5.124 0.905 1.00 0.00 C ATOM 121 O LYS A 8 0.367 -6.269 1.358 1.00 0.00 O ATOM 122 CB LYS A 8 -1.540 -3.674 1.778 1.00 0.00 C ATOM 123 CG LYS A 8 -1.378 -4.254 3.194 1.00 0.00 C ATOM 124 CD LYS A 8 -2.224 -5.495 3.509 1.00 0.00 C ATOM 125 CE LYS A 8 -3.708 -5.197 3.794 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.514 -4.964 2.573 1.00 0.00 N ATOM 0 H LYS A 8 -2.656 -5.631 0.491 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.703 -3.643 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.110 -2.673 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.608 -3.560 1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.328 -4.505 3.345 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.626 -3.476 3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.160 -6.187 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.795 -6.002 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.137 -6.032 4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.776 -4.319 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.494 -5.268 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.501 -3.951 2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.113 -5.509 1.783 1.00 0.00 H new ATOM 140 N ARG A 9 1.473 -4.411 0.726 1.00 0.00 N ATOM 141 CA ARG A 9 2.848 -4.854 1.007 1.00 0.00 C ATOM 142 C ARG A 9 3.662 -3.727 1.652 1.00 0.00 C ATOM 143 O ARG A 9 3.377 -2.548 1.450 1.00 0.00 O ATOM 144 CB ARG A 9 3.529 -5.306 -0.300 1.00 0.00 C ATOM 145 CG ARG A 9 2.882 -6.508 -1.005 1.00 0.00 C ATOM 146 CD ARG A 9 2.940 -7.827 -0.213 1.00 0.00 C ATOM 147 NE ARG A 9 1.595 -8.343 0.117 1.00 0.00 N ATOM 148 CZ ARG A 9 1.090 -9.552 -0.083 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.781 -10.504 -0.667 1.00 0.00 N ATOM 150 NH2 ARG A 9 -0.127 -9.851 0.302 1.00 0.00 N ATOM 0 H ARG A 9 1.442 -3.459 0.362 1.00 0.00 H new ATOM 0 HA ARG A 9 2.805 -5.691 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.540 -4.464 -0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.568 -5.552 -0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.839 -6.271 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.374 -6.656 -1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.481 -8.574 -0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.503 -7.671 0.707 1.00 0.00 H new ATOM 0 HE ARG A 9 0.966 -7.674 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.734 -10.323 -0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.364 -11.424 -0.807 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.703 -9.148 0.764 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.498 -10.787 0.139 1.00 0.00 H new ATOM 164 N MET A 10 4.689 -4.102 2.416 1.00 0.00 N ATOM 165 CA MET A 10 5.602 -3.189 3.102 1.00 0.00 C ATOM 166 C MET A 10 6.711 -2.663 2.180 1.00 0.00 C ATOM 167 O MET A 10 7.282 -3.403 1.383 1.00 0.00 O ATOM 168 CB MET A 10 6.191 -3.861 4.358 1.00 0.00 C ATOM 169 CG MET A 10 7.024 -5.133 4.119 1.00 0.00 C ATOM 170 SD MET A 10 6.108 -6.611 3.588 1.00 0.00 S ATOM 171 CE MET A 10 7.491 -7.765 3.400 1.00 0.00 C ATOM 0 H MET A 10 4.915 -5.083 2.579 1.00 0.00 H new ATOM 0 HA MET A 10 5.021 -2.320 3.411 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.817 -3.133 4.875 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.370 -4.110 5.031 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.779 -4.910 3.365 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.554 -5.372 5.041 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.114 -8.735 3.076 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.188 -7.379 2.656 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.005 -7.876 4.355 1.00 0.00 H new ATOM 181 N PHE A 11 7.032 -1.377 2.330 1.00 0.00 N ATOM 182 CA PHE A 11 8.118 -0.679 1.646 1.00 0.00 C ATOM 183 C PHE A 11 9.232 -0.344 2.646 1.00 0.00 C ATOM 184 O PHE A 11 8.978 0.277 3.682 1.00 0.00 O ATOM 185 CB PHE A 11 7.562 0.588 0.983 1.00 0.00 C ATOM 186 CG PHE A 11 8.571 1.344 0.142 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.146 0.729 -0.987 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.908 2.674 0.458 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.061 1.433 -1.788 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.809 3.384 -0.355 1.00 0.00 C ATOM 191 CZ PHE A 11 10.393 2.762 -1.472 1.00 0.00 C ATOM 0 H PHE A 11 6.516 -0.766 2.963 1.00 0.00 H new ATOM 0 HA PHE A 11 8.545 -1.316 0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.715 0.314 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.181 1.253 1.758 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.883 -0.288 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.474 3.149 1.325 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.509 0.953 -2.646 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.053 4.410 -0.121 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.096 3.304 -2.087 1.00 0.00 H new ATOM 201 N ALA A 12 10.468 -0.749 2.326 1.00 0.00 N ATOM 202 CA ALA A 12 11.624 -0.717 3.226 1.00 0.00 C ATOM 203 C ALA A 12 12.004 0.672 3.776 1.00 0.00 C ATOM 204 O ALA A 12 12.673 0.749 4.803 1.00 0.00 O ATOM 205 CB ALA A 12 12.811 -1.356 2.495 1.00 0.00 C ATOM 0 H ALA A 12 10.696 -1.120 1.403 1.00 0.00 H new ATOM 0 HA ALA A 12 11.343 -1.278 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.687 -1.345 3.144 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.566 -2.385 2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.025 -0.792 1.587 1.00 0.00 H new ATOM 211 N ASN A 13 11.552 1.767 3.147 1.00 0.00 N ATOM 212 CA ASN A 13 11.722 3.125 3.676 1.00 0.00 C ATOM 213 C ASN A 13 10.774 3.434 4.863 1.00 0.00 C ATOM 214 O ASN A 13 10.863 4.518 5.442 1.00 0.00 O ATOM 215 CB ASN A 13 11.544 4.122 2.513 1.00 0.00 C ATOM 216 CG ASN A 13 12.360 5.405 2.648 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.105 5.775 1.756 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.249 6.119 3.747 1.00 0.00 N ATOM 0 H ASN A 13 11.058 1.734 2.255 1.00 0.00 H new ATOM 0 HA ASN A 13 12.725 3.220 4.091 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.820 3.627 1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.489 4.384 2.434 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.785 6.980 3.852 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.627 5.811 4.494 1.00 0.00 H new ATOM 225 N GLY A 14 9.860 2.519 5.217 1.00 0.00 N ATOM 226 CA GLY A 14 8.877 2.695 6.287 1.00 0.00 C ATOM 227 C GLY A 14 7.541 3.198 5.743 1.00 0.00 C ATOM 228 O GLY A 14 7.124 4.320 6.023 1.00 0.00 O ATOM 0 H GLY A 14 9.785 1.614 4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.727 1.747 6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.261 3.402 7.022 1.00 0.00 H new ATOM 232 N THR A 15 6.877 2.403 4.899 1.00 0.00 N ATOM 233 CA THR A 15 5.550 2.709 4.329 1.00 0.00 C ATOM 234 C THR A 15 4.874 1.396 3.898 1.00 0.00 C ATOM 235 O THR A 15 5.521 0.350 3.878 1.00 0.00 O ATOM 236 CB THR A 15 5.719 3.720 3.168 1.00 0.00 C ATOM 237 OG1 THR A 15 6.152 4.954 3.692 1.00 0.00 O ATOM 238 CG2 THR A 15 4.466 4.058 2.355 1.00 0.00 C ATOM 0 H THR A 15 7.250 1.508 4.583 1.00 0.00 H new ATOM 0 HA THR A 15 4.898 3.177 5.067 1.00 0.00 H new ATOM 0 HB THR A 15 6.420 3.218 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.220 4.889 4.667 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.721 4.775 1.575 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.073 3.150 1.898 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.711 4.490 3.012 1.00 0.00 H new ATOM 246 N VAL A 16 3.584 1.431 3.544 1.00 0.00 N ATOM 247 CA VAL A 16 2.862 0.316 2.914 1.00 0.00 C ATOM 248 C VAL A 16 2.262 0.781 1.591 1.00 0.00 C ATOM 249 O VAL A 16 1.727 1.887 1.505 1.00 0.00 O ATOM 250 CB VAL A 16 1.807 -0.270 3.878 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.644 -1.006 3.196 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.499 -1.282 4.795 1.00 0.00 C ATOM 0 H VAL A 16 2.999 2.253 3.690 1.00 0.00 H new ATOM 0 HA VAL A 16 3.556 -0.495 2.694 1.00 0.00 H new ATOM 0 HB VAL A 16 1.383 0.585 4.405 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.044 -1.381 3.954 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.116 -0.319 2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.033 -1.841 2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.769 -1.707 5.484 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.937 -2.078 4.193 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.284 -0.782 5.362 1.00 0.00 H new ATOM 262 N TYR A 17 2.326 -0.082 0.577 1.00 0.00 N ATOM 263 CA TYR A 17 1.839 0.152 -0.789 1.00 0.00 C ATOM 264 C TYR A 17 0.986 -1.036 -1.267 1.00 0.00 C ATOM 265 O TYR A 17 0.856 -2.014 -0.536 1.00 0.00 O ATOM 266 CB TYR A 17 3.058 0.385 -1.702 1.00 0.00 C ATOM 267 CG TYR A 17 3.842 -0.869 -2.064 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.801 -1.396 -1.176 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.597 -1.525 -3.287 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.528 -2.550 -1.520 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.307 -2.689 -3.629 1.00 0.00 C ATOM 272 CZ TYR A 17 5.285 -3.198 -2.749 1.00 0.00 C ATOM 273 OH TYR A 17 5.974 -4.324 -3.070 1.00 0.00 O ATOM 0 H TYR A 17 2.738 -1.009 0.688 1.00 0.00 H new ATOM 0 HA TYR A 17 1.197 1.033 -0.819 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.718 0.860 -2.622 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.732 1.087 -1.211 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.979 -0.912 -0.227 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.857 -1.130 -3.967 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.273 -2.940 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.104 -3.192 -4.563 1.00 0.00 H new ATOM 0 HH TYR A 17 5.685 -4.644 -3.950 1.00 0.00 H new ATOM 283 N TYR A 18 0.450 -0.994 -2.494 1.00 0.00 N ATOM 284 CA TYR A 18 -0.312 -2.088 -3.106 1.00 0.00 C ATOM 285 C TYR A 18 0.383 -2.730 -4.308 1.00 0.00 C ATOM 286 O TYR A 18 0.879 -2.065 -5.218 1.00 0.00 O ATOM 287 CB TYR A 18 -1.723 -1.623 -3.474 1.00 0.00 C ATOM 288 CG TYR A 18 -2.653 -1.706 -2.284 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.424 -0.866 -1.182 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.640 -2.707 -2.213 1.00 0.00 C ATOM 291 CE1 TYR A 18 -3.098 -1.094 0.023 1.00 0.00 C ATOM 292 CE2 TYR A 18 -4.350 -2.915 -1.020 1.00 0.00 C ATOM 293 CZ TYR A 18 -4.072 -2.116 0.111 1.00 0.00 C ATOM 294 OH TYR A 18 -4.746 -2.346 1.274 1.00 0.00 O ATOM 0 H TYR A 18 0.537 -0.179 -3.102 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.376 -2.870 -2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.687 -0.597 -3.840 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.111 -2.238 -4.286 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.728 -0.044 -1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.852 -3.317 -3.079 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.874 -0.488 0.888 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.107 -3.684 -0.967 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.638 -2.697 1.071 1.00 0.00 H new ATOM 304 N PHE A 19 0.343 -4.061 -4.309 1.00 0.00 N ATOM 305 CA PHE A 19 1.012 -4.982 -5.217 1.00 0.00 C ATOM 306 C PHE A 19 -0.027 -5.909 -5.858 1.00 0.00 C ATOM 307 O PHE A 19 -0.748 -6.631 -5.165 1.00 0.00 O ATOM 308 CB PHE A 19 2.028 -5.767 -4.378 1.00 0.00 C ATOM 309 CG PHE A 19 2.656 -6.981 -5.031 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.852 -6.849 -5.761 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.077 -8.256 -4.861 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.461 -7.985 -6.323 1.00 0.00 C ATOM 313 CE2 PHE A 19 2.686 -9.388 -5.429 1.00 0.00 C ATOM 314 CZ PHE A 19 3.866 -9.249 -6.178 1.00 0.00 C ATOM 0 H PHE A 19 -0.207 -4.563 -3.612 1.00 0.00 H new ATOM 0 HA PHE A 19 1.523 -4.461 -6.027 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.827 -5.086 -4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.535 -6.091 -3.461 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.302 -5.876 -5.889 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.164 -8.362 -4.293 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.388 -7.885 -6.867 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.247 -10.365 -5.290 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.316 -10.114 -6.642 1.00 0.00 H new ATOM 324 N ASN A 20 -0.122 -5.874 -7.186 1.00 0.00 N ATOM 325 CA ASN A 20 -0.926 -6.786 -7.980 1.00 0.00 C ATOM 326 C ASN A 20 -0.308 -8.190 -7.979 1.00 0.00 C ATOM 327 O ASN A 20 0.648 -8.458 -8.710 1.00 0.00 O ATOM 328 CB ASN A 20 -1.054 -6.237 -9.401 1.00 0.00 C ATOM 329 CG ASN A 20 -2.010 -7.100 -10.198 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.603 -8.082 -10.807 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.290 -6.791 -10.176 1.00 0.00 N ATOM 0 H ASN A 20 0.376 -5.187 -7.752 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.922 -6.868 -7.544 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.415 -5.209 -9.373 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.077 -6.219 -9.884 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.964 -7.374 -10.672 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.607 -5.969 -9.663 1.00 0.00 H new ATOM 338 N HIS A 21 -0.869 -9.107 -7.190 1.00 0.00 N ATOM 339 CA HIS A 21 -0.304 -10.447 -7.024 1.00 0.00 C ATOM 340 C HIS A 21 -0.516 -11.390 -8.225 1.00 0.00 C ATOM 341 O HIS A 21 -0.194 -12.572 -8.126 1.00 0.00 O ATOM 342 CB HIS A 21 -0.756 -11.029 -5.676 1.00 0.00 C ATOM 343 CG HIS A 21 -2.244 -11.235 -5.530 1.00 0.00 C ATOM 344 ND1 HIS A 21 -3.059 -10.573 -4.639 1.00 0.00 N ATOM 345 CD2 HIS A 21 -3.020 -12.128 -6.219 1.00 0.00 C ATOM 346 CE1 HIS A 21 -4.303 -11.058 -4.792 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.330 -11.999 -5.747 1.00 0.00 N ATOM 0 H HIS A 21 -1.720 -8.944 -6.652 1.00 0.00 H new ATOM 0 HA HIS A 21 0.781 -10.347 -7.004 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.257 -11.986 -5.526 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.418 -10.365 -4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.682 -12.808 -6.987 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.163 -10.734 -4.224 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.147 -12.519 -6.067 1.00 0.00 H new ATOM 355 N ILE A 22 -1.024 -10.882 -9.359 1.00 0.00 N ATOM 356 CA ILE A 22 -1.116 -11.609 -10.630 1.00 0.00 C ATOM 357 C ILE A 22 0.008 -11.173 -11.595 1.00 0.00 C ATOM 358 O ILE A 22 0.358 -11.923 -12.503 1.00 0.00 O ATOM 359 CB ILE A 22 -2.535 -11.434 -11.243 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.669 -11.835 -10.263 1.00 0.00 C ATOM 361 CG2 ILE A 22 -2.698 -12.284 -12.518 1.00 0.00 C ATOM 362 CD1 ILE A 22 -4.188 -10.688 -9.383 1.00 0.00 C ATOM 0 H ILE A 22 -1.390 -9.932 -9.416 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.971 -12.674 -10.447 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.622 -10.372 -11.471 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.502 -12.240 -10.838 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.308 -12.636 -9.618 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.699 -12.142 -12.925 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.959 -11.976 -13.258 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.551 -13.336 -12.275 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.978 -11.059 -8.730 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.371 -10.296 -8.777 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.584 -9.894 -10.016 1.00 0.00 H new ATOM 374 N THR A 23 0.606 -9.986 -11.399 1.00 0.00 N ATOM 375 CA THR A 23 1.533 -9.372 -12.374 1.00 0.00 C ATOM 376 C THR A 23 2.783 -8.715 -11.781 1.00 0.00 C ATOM 377 O THR A 23 3.739 -8.496 -12.525 1.00 0.00 O ATOM 378 CB THR A 23 0.817 -8.284 -13.190 1.00 0.00 C ATOM 379 OG1 THR A 23 0.367 -7.275 -12.314 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.378 -8.796 -13.997 1.00 0.00 C ATOM 0 H THR A 23 0.463 -9.422 -10.561 1.00 0.00 H new ATOM 0 HA THR A 23 1.857 -10.219 -12.979 1.00 0.00 H new ATOM 0 HB THR A 23 1.546 -7.908 -13.908 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.099 -7.684 -11.555 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.829 -7.968 -14.545 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.042 -9.557 -14.701 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.116 -9.228 -13.321 1.00 0.00 H new ATOM 388 N ASN A 24 2.801 -8.414 -10.475 1.00 0.00 N ATOM 389 CA ASN A 24 3.791 -7.606 -9.746 1.00 0.00 C ATOM 390 C ASN A 24 3.619 -6.083 -9.943 1.00 0.00 C ATOM 391 O ASN A 24 4.356 -5.310 -9.316 1.00 0.00 O ATOM 392 CB ASN A 24 5.250 -8.048 -9.995 1.00 0.00 C ATOM 393 CG ASN A 24 5.481 -9.545 -9.870 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.772 -10.065 -8.805 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.371 -10.267 -10.967 1.00 0.00 N ATOM 0 H ASN A 24 2.068 -8.755 -9.853 1.00 0.00 H new ATOM 0 HA ASN A 24 3.576 -7.807 -8.696 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.549 -7.728 -10.993 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.899 -7.532 -9.288 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.530 -11.274 -10.933 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.127 -9.819 -11.850 1.00 0.00 H new ATOM 402 N ALA A 25 2.645 -5.630 -10.758 1.00 0.00 N ATOM 403 CA ALA A 25 2.345 -4.202 -10.907 1.00 0.00 C ATOM 404 C ALA A 25 2.149 -3.581 -9.515 1.00 0.00 C ATOM 405 O ALA A 25 1.454 -4.155 -8.680 1.00 0.00 O ATOM 406 CB ALA A 25 1.129 -4.018 -11.821 1.00 0.00 C ATOM 0 H ALA A 25 2.054 -6.240 -11.323 1.00 0.00 H new ATOM 0 HA ALA A 25 3.176 -3.681 -11.383 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.911 -2.955 -11.928 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.343 -4.445 -12.801 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.267 -4.523 -11.386 1.00 0.00 H new ATOM 412 N SER A 26 2.799 -2.446 -9.240 1.00 0.00 N ATOM 413 CA SER A 26 2.872 -1.888 -7.885 1.00 0.00 C ATOM 414 C SER A 26 2.573 -0.385 -7.854 1.00 0.00 C ATOM 415 O SER A 26 3.109 0.366 -8.665 1.00 0.00 O ATOM 416 CB SER A 26 4.263 -2.195 -7.319 1.00 0.00 C ATOM 417 OG SER A 26 4.445 -3.595 -7.149 1.00 0.00 O ATOM 0 H SER A 26 3.286 -1.891 -9.944 1.00 0.00 H new ATOM 0 HA SER A 26 2.104 -2.352 -7.266 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.027 -1.804 -7.990 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.390 -1.689 -6.362 1.00 0.00 H new ATOM 0 HG SER A 26 4.364 -4.043 -8.017 1.00 0.00 H new ATOM 423 N GLN A 27 1.715 0.046 -6.918 1.00 0.00 N ATOM 424 CA GLN A 27 1.287 1.442 -6.747 1.00 0.00 C ATOM 425 C GLN A 27 1.164 1.825 -5.263 1.00 0.00 C ATOM 426 O GLN A 27 0.883 0.980 -4.416 1.00 0.00 O ATOM 427 CB GLN A 27 -0.036 1.686 -7.504 1.00 0.00 C ATOM 428 CG GLN A 27 -1.277 1.038 -6.862 1.00 0.00 C ATOM 429 CD GLN A 27 -2.520 1.198 -7.735 1.00 0.00 C ATOM 430 OE1 GLN A 27 -3.222 2.194 -7.694 1.00 0.00 O ATOM 431 NE2 GLN A 27 -2.850 0.227 -8.564 1.00 0.00 N ATOM 0 H GLN A 27 1.288 -0.585 -6.240 1.00 0.00 H new ATOM 0 HA GLN A 27 2.055 2.087 -7.173 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.202 2.761 -7.579 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.069 1.308 -8.521 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.086 -0.022 -6.693 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.458 1.489 -5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.278 -0.616 -8.616 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.677 0.319 -9.153 1.00 0.00 H new ATOM 440 N PHE A 28 1.334 3.114 -4.946 1.00 0.00 N ATOM 441 CA PHE A 28 1.213 3.631 -3.572 1.00 0.00 C ATOM 442 C PHE A 28 -0.219 4.081 -3.210 1.00 0.00 C ATOM 443 O PHE A 28 -0.468 4.489 -2.074 1.00 0.00 O ATOM 444 CB PHE A 28 2.288 4.702 -3.319 1.00 0.00 C ATOM 445 CG PHE A 28 3.635 4.118 -2.909 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.319 3.219 -3.756 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.198 4.445 -1.659 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.541 2.653 -3.357 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.429 3.889 -1.266 1.00 0.00 C ATOM 450 CZ PHE A 28 6.100 2.993 -2.115 1.00 0.00 C ATOM 0 H PHE A 28 1.560 3.832 -5.635 1.00 0.00 H new ATOM 0 HA PHE A 28 1.402 2.808 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.418 5.297 -4.223 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.940 5.379 -2.539 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.899 2.965 -4.718 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.681 5.126 -0.999 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.051 1.956 -4.006 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.859 4.151 -0.311 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.045 2.566 -1.812 1.00 0.00 H new