USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 13 ASN : amide:sc= 0.803 K(o=2,f=-6.5!) USER MOD Set 1.2: A 15 THR OG1 : rot 76:sc= 1.2 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 176:sc= 0 (180deg=-0.0086) 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 20 ASN : amide:sc= 0.963 K(o=0.96,f=-6.8!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.566 K(o=0.57,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0451 K(o=-0.045,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.988 -10.338 -3.036 1.00 0.00 N ATOM 73 CA GLY A 5 -5.568 -10.613 -3.284 1.00 0.00 C ATOM 74 C GLY A 5 -4.573 -9.576 -2.742 1.00 0.00 C ATOM 75 O GLY A 5 -3.392 -9.900 -2.618 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.325 -11.582 -2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.419 -10.702 -4.360 1.00 0.00 H new ATOM 79 N TRP A 6 -5.006 -8.360 -2.392 1.00 0.00 N ATOM 80 CA TRP A 6 -4.135 -7.307 -1.851 1.00 0.00 C ATOM 81 C TRP A 6 -3.715 -7.531 -0.388 1.00 0.00 C ATOM 82 O TRP A 6 -4.532 -7.899 0.459 1.00 0.00 O ATOM 83 CB TRP A 6 -4.782 -5.927 -2.009 1.00 0.00 C ATOM 84 CG TRP A 6 -4.916 -5.402 -3.407 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.965 -5.641 -4.225 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.902 -4.769 -4.250 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.726 -5.100 -5.471 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.450 -4.587 -5.555 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.577 -4.326 -4.046 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.719 -4.025 -6.609 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.842 -3.730 -5.091 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.406 -3.584 -6.371 1.00 0.00 C ATOM 0 H TRP A 6 -5.982 -8.075 -2.477 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.221 -7.355 -2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.776 -5.964 -1.563 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.199 -5.210 -1.431 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.859 -6.177 -3.944 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.406 -5.082 -6.231 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.120 -4.446 -3.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.158 -3.932 -7.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.836 -3.382 -4.907 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.832 -3.135 -7.168 1.00 0.00 H new ATOM 103 N GLU A 7 -2.450 -7.245 -0.077 1.00 0.00 N ATOM 104 CA GLU A 7 -1.872 -7.242 1.275 1.00 0.00 C ATOM 105 C GLU A 7 -0.709 -6.233 1.380 1.00 0.00 C ATOM 106 O GLU A 7 -0.067 -5.903 0.378 1.00 0.00 O ATOM 107 CB GLU A 7 -1.470 -8.683 1.659 1.00 0.00 C ATOM 108 CG GLU A 7 -0.673 -8.924 2.957 1.00 0.00 C ATOM 109 CD GLU A 7 -1.298 -8.390 4.267 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.105 -7.429 4.247 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.956 -8.917 5.352 1.00 0.00 O ATOM 0 H GLU A 7 -1.766 -6.997 -0.791 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.616 -6.905 1.997 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.385 -9.272 1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.885 -9.090 0.835 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.519 -9.997 3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.311 -8.471 2.841 1.00 0.00 H new ATOM 118 N LYS A 8 -0.432 -5.721 2.587 1.00 0.00 N ATOM 119 CA LYS A 8 0.710 -4.826 2.852 1.00 0.00 C ATOM 120 C LYS A 8 2.072 -5.476 2.580 1.00 0.00 C ATOM 121 O LYS A 8 2.280 -6.669 2.821 1.00 0.00 O ATOM 122 CB LYS A 8 0.651 -4.233 4.269 1.00 0.00 C ATOM 123 CG LYS A 8 -0.349 -3.070 4.329 1.00 0.00 C ATOM 124 CD LYS A 8 -0.490 -2.466 5.734 1.00 0.00 C ATOM 125 CE LYS A 8 0.785 -1.731 6.175 1.00 0.00 C ATOM 126 NZ LYS A 8 0.623 -1.125 7.522 1.00 0.00 N ATOM 0 H LYS A 8 -0.996 -5.916 3.414 1.00 0.00 H new ATOM 0 HA LYS A 8 0.614 -4.009 2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.360 -5.006 4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.641 -3.884 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.032 -2.291 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.324 -3.420 3.991 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.331 -1.773 5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.717 -3.258 6.448 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.623 -2.428 6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.027 -0.953 5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.501 -0.636 7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.161 -0.442 7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.416 -1.872 8.216 1.00 0.00 H new ATOM 140 N ARG A 9 3.005 -4.656 2.098 1.00 0.00 N ATOM 141 CA ARG A 9 4.363 -5.013 1.653 1.00 0.00 C ATOM 142 C ARG A 9 5.342 -3.897 2.050 1.00 0.00 C ATOM 143 O ARG A 9 4.912 -2.783 2.361 1.00 0.00 O ATOM 144 CB ARG A 9 4.305 -5.227 0.125 1.00 0.00 C ATOM 145 CG ARG A 9 5.329 -6.222 -0.441 1.00 0.00 C ATOM 146 CD ARG A 9 5.021 -7.671 -0.037 1.00 0.00 C ATOM 147 NE ARG A 9 5.872 -8.622 -0.781 1.00 0.00 N ATOM 148 CZ ARG A 9 6.994 -9.195 -0.376 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.538 -8.941 0.782 1.00 0.00 N ATOM 150 NH2 ARG A 9 7.604 -10.050 -1.146 1.00 0.00 N ATOM 0 H ARG A 9 2.826 -3.657 1.999 1.00 0.00 H new ATOM 0 HA ARG A 9 4.719 -5.928 2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.305 -5.572 -0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.450 -4.264 -0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.343 -6.146 -1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.325 -5.953 -0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.181 -7.795 1.034 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.971 -7.890 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 9 5.557 -8.866 -1.720 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.097 -8.276 1.418 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.404 -9.407 1.052 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.217 -10.278 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.469 -10.491 -0.833 1.00 0.00 H new ATOM 164 N MET A 10 6.650 -4.162 2.053 1.00 0.00 N ATOM 165 CA MET A 10 7.649 -3.179 2.501 1.00 0.00 C ATOM 166 C MET A 10 9.034 -3.409 1.877 1.00 0.00 C ATOM 167 O MET A 10 9.528 -4.538 1.808 1.00 0.00 O ATOM 168 CB MET A 10 7.736 -3.194 4.040 1.00 0.00 C ATOM 169 CG MET A 10 8.517 -1.996 4.598 1.00 0.00 C ATOM 170 SD MET A 10 8.758 -2.002 6.396 1.00 0.00 S ATOM 171 CE MET A 10 10.063 -3.257 6.534 1.00 0.00 C ATOM 0 H MET A 10 7.047 -5.051 1.750 1.00 0.00 H new ATOM 0 HA MET A 10 7.318 -2.198 2.160 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.729 -3.193 4.457 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.215 -4.118 4.364 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.494 -1.964 4.116 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.994 -1.081 4.320 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.383 -3.336 7.573 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.679 -4.220 6.198 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.912 -2.969 5.914 1.00 0.00 H new ATOM 181 N PHE A 11 9.660 -2.316 1.440 1.00 0.00 N ATOM 182 CA PHE A 11 11.041 -2.245 0.962 1.00 0.00 C ATOM 183 C PHE A 11 12.123 -2.415 2.044 1.00 0.00 C ATOM 184 O PHE A 11 11.882 -2.129 3.220 1.00 0.00 O ATOM 185 CB PHE A 11 11.237 -0.956 0.147 1.00 0.00 C ATOM 186 CG PHE A 11 10.535 -0.934 -1.199 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.434 -0.080 -1.418 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.999 -1.752 -2.248 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.810 -0.042 -2.680 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.369 -1.718 -3.505 1.00 0.00 C ATOM 191 CZ PHE A 11 9.275 -0.862 -3.722 1.00 0.00 C ATOM 0 H PHE A 11 9.193 -1.410 1.408 1.00 0.00 H new ATOM 0 HA PHE A 11 11.187 -3.115 0.322 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.882 -0.112 0.739 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.304 -0.805 -0.014 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.069 0.546 -0.617 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.842 -2.408 -2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.972 0.619 -2.847 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.726 -2.350 -4.305 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.793 -0.835 -4.688 1.00 0.00 H new ATOM 201 N ALA A 12 13.341 -2.811 1.657 1.00 0.00 N ATOM 202 CA ALA A 12 14.470 -3.000 2.581 1.00 0.00 C ATOM 203 C ALA A 12 14.903 -1.709 3.321 1.00 0.00 C ATOM 204 O ALA A 12 15.497 -1.780 4.401 1.00 0.00 O ATOM 205 CB ALA A 12 15.636 -3.594 1.779 1.00 0.00 C ATOM 0 H ALA A 12 13.575 -3.012 0.685 1.00 0.00 H new ATOM 0 HA ALA A 12 14.150 -3.676 3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.491 -3.746 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.333 -4.549 1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.913 -2.909 0.978 1.00 0.00 H new ATOM 211 N ASN A 13 14.584 -0.534 2.767 1.00 0.00 N ATOM 212 CA ASN A 13 14.800 0.785 3.381 1.00 0.00 C ATOM 213 C ASN A 13 13.727 1.197 4.421 1.00 0.00 C ATOM 214 O ASN A 13 13.842 2.267 5.025 1.00 0.00 O ATOM 215 CB ASN A 13 14.943 1.835 2.256 1.00 0.00 C ATOM 216 CG ASN A 13 13.716 1.968 1.363 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.607 1.610 1.753 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.894 2.518 0.176 1.00 0.00 N ATOM 0 H ASN A 13 14.152 -0.471 1.845 1.00 0.00 H new ATOM 0 HA ASN A 13 15.719 0.725 3.965 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.158 2.805 2.705 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.801 1.573 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.098 2.656 -0.447 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.828 2.805 -0.118 1.00 0.00 H new ATOM 224 N GLY A 14 12.679 0.386 4.625 1.00 0.00 N ATOM 225 CA GLY A 14 11.561 0.679 5.534 1.00 0.00 C ATOM 226 C GLY A 14 10.383 1.444 4.906 1.00 0.00 C ATOM 227 O GLY A 14 9.594 2.045 5.639 1.00 0.00 O ATOM 0 H GLY A 14 12.583 -0.512 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 14 11.187 -0.262 5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.941 1.258 6.375 1.00 0.00 H new ATOM 231 N THR A 15 10.232 1.423 3.575 1.00 0.00 N ATOM 232 CA THR A 15 9.116 2.077 2.854 1.00 0.00 C ATOM 233 C THR A 15 7.972 1.099 2.588 1.00 0.00 C ATOM 234 O THR A 15 8.185 0.058 1.967 1.00 0.00 O ATOM 235 CB THR A 15 9.576 2.685 1.517 1.00 0.00 C ATOM 236 OG1 THR A 15 10.682 3.542 1.689 1.00 0.00 O ATOM 237 CG2 THR A 15 8.465 3.453 0.802 1.00 0.00 C ATOM 0 H THR A 15 10.887 0.947 2.955 1.00 0.00 H new ATOM 0 HA THR A 15 8.761 2.878 3.503 1.00 0.00 H new ATOM 0 HB THR A 15 9.862 1.836 0.896 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.491 3.008 1.834 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.848 3.859 -0.134 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.634 2.780 0.593 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.120 4.269 1.437 1.00 0.00 H new ATOM 245 N VAL A 16 6.753 1.430 3.023 1.00 0.00 N ATOM 246 CA VAL A 16 5.577 0.539 2.964 1.00 0.00 C ATOM 247 C VAL A 16 4.766 0.821 1.692 1.00 0.00 C ATOM 248 O VAL A 16 4.619 1.969 1.268 1.00 0.00 O ATOM 249 CB VAL A 16 4.698 0.730 4.221 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.340 0.015 4.159 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.419 0.205 5.469 1.00 0.00 C ATOM 0 H VAL A 16 6.546 2.340 3.435 1.00 0.00 H new ATOM 0 HA VAL A 16 5.919 -0.496 2.936 1.00 0.00 H new ATOM 0 HB VAL A 16 4.520 1.804 4.267 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.788 0.202 5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.769 0.392 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.498 -1.057 4.042 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.784 0.348 6.343 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.633 -0.857 5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.353 0.750 5.606 1.00 0.00 H new ATOM 261 N TYR A 17 4.225 -0.243 1.100 1.00 0.00 N ATOM 262 CA TYR A 17 3.346 -0.232 -0.073 1.00 0.00 C ATOM 263 C TYR A 17 2.366 -1.425 0.001 1.00 0.00 C ATOM 264 O TYR A 17 2.276 -2.113 1.022 1.00 0.00 O ATOM 265 CB TYR A 17 4.206 -0.236 -1.357 1.00 0.00 C ATOM 266 CG TYR A 17 5.066 -1.463 -1.623 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.289 -1.638 -0.944 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.683 -2.386 -2.619 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.123 -2.727 -1.262 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.515 -3.477 -2.937 1.00 0.00 C ATOM 271 CZ TYR A 17 6.745 -3.643 -2.264 1.00 0.00 C ATOM 272 OH TYR A 17 7.568 -4.680 -2.577 1.00 0.00 O ATOM 0 H TYR A 17 4.396 -1.188 1.443 1.00 0.00 H new ATOM 0 HA TYR A 17 2.741 0.674 -0.093 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.539 -0.102 -2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.862 0.634 -1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.587 -0.936 -0.179 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.746 -2.255 -3.141 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.057 -2.861 -0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.213 -4.185 -3.694 1.00 0.00 H new ATOM 0 HH TYR A 17 7.160 -5.219 -3.287 1.00 0.00 H new ATOM 282 N TYR A 18 1.606 -1.664 -1.065 1.00 0.00 N ATOM 283 CA TYR A 18 0.595 -2.718 -1.174 1.00 0.00 C ATOM 284 C TYR A 18 0.901 -3.613 -2.381 1.00 0.00 C ATOM 285 O TYR A 18 1.338 -3.136 -3.434 1.00 0.00 O ATOM 286 CB TYR A 18 -0.801 -2.082 -1.279 1.00 0.00 C ATOM 287 CG TYR A 18 -1.134 -1.149 -0.126 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.792 0.216 -0.206 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.735 -1.653 1.044 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.019 1.073 0.887 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.988 -0.794 2.131 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.620 0.567 2.061 1.00 0.00 C ATOM 293 OH TYR A 18 -1.844 1.382 3.127 1.00 0.00 O ATOM 0 H TYR A 18 1.680 -1.105 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 18 0.616 -3.345 -0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.869 -1.528 -2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.549 -2.873 -1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.353 0.607 -1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.002 -2.698 1.107 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.735 2.113 0.828 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.465 -1.178 3.021 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.265 0.869 3.848 1.00 0.00 H new ATOM 303 N PHE A 19 0.663 -4.917 -2.235 1.00 0.00 N ATOM 304 CA PHE A 19 0.966 -5.941 -3.235 1.00 0.00 C ATOM 305 C PHE A 19 -0.164 -6.963 -3.394 1.00 0.00 C ATOM 306 O PHE A 19 -0.706 -7.442 -2.396 1.00 0.00 O ATOM 307 CB PHE A 19 2.303 -6.612 -2.891 1.00 0.00 C ATOM 308 CG PHE A 19 2.664 -7.732 -3.842 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.083 -7.388 -5.137 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.536 -9.089 -3.483 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.366 -8.384 -6.080 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.849 -10.090 -4.421 1.00 0.00 C ATOM 313 CZ PHE A 19 3.261 -9.740 -5.721 1.00 0.00 C ATOM 0 H PHE A 19 0.240 -5.302 -1.390 1.00 0.00 H new ATOM 0 HA PHE A 19 1.055 -5.453 -4.205 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.094 -5.862 -2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.255 -7.006 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.188 -6.348 -5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.199 -9.359 -2.493 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.664 -8.111 -7.081 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.773 -11.131 -4.143 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.496 -10.510 -6.441 1.00 0.00 H new ATOM 323 N ASN A 20 -0.525 -7.309 -4.631 1.00 0.00 N ATOM 324 CA ASN A 20 -1.544 -8.312 -4.923 1.00 0.00 C ATOM 325 C ASN A 20 -0.899 -9.682 -5.192 1.00 0.00 C ATOM 326 O ASN A 20 -0.197 -9.862 -6.189 1.00 0.00 O ATOM 327 CB ASN A 20 -2.407 -7.828 -6.094 1.00 0.00 C ATOM 328 CG ASN A 20 -3.685 -8.642 -6.185 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.668 -9.863 -6.236 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.825 -7.998 -6.210 1.00 0.00 N ATOM 0 H ASN A 20 -0.112 -6.894 -5.466 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.194 -8.443 -4.058 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.649 -6.773 -5.963 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.847 -7.913 -7.025 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.702 -8.515 -6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.836 -6.979 -6.167 1.00 0.00 H new ATOM 337 N HIS A 21 -1.159 -10.666 -4.327 1.00 0.00 N ATOM 338 CA HIS A 21 -0.561 -12.005 -4.432 1.00 0.00 C ATOM 339 C HIS A 21 -1.158 -12.855 -5.573 1.00 0.00 C ATOM 340 O HIS A 21 -0.490 -13.760 -6.079 1.00 0.00 O ATOM 341 CB HIS A 21 -0.648 -12.705 -3.062 1.00 0.00 C ATOM 342 CG HIS A 21 -1.903 -13.517 -2.815 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.107 -14.836 -3.238 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.964 -13.141 -2.044 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.295 -15.211 -2.733 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.832 -14.211 -2.014 1.00 0.00 N ATOM 0 H HIS A 21 -1.790 -10.559 -3.533 1.00 0.00 H new ATOM 0 HA HIS A 21 0.488 -11.889 -4.705 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.215 -13.363 -2.956 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.569 -11.947 -2.282 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.098 -12.189 -1.552 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.752 -16.178 -2.884 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.729 -14.239 -1.529 1.00 0.00 H new ATOM 354 N ILE A 22 -2.391 -12.554 -6.003 1.00 0.00 N ATOM 355 CA ILE A 22 -3.127 -13.278 -7.051 1.00 0.00 C ATOM 356 C ILE A 22 -2.746 -12.764 -8.450 1.00 0.00 C ATOM 357 O ILE A 22 -2.577 -13.553 -9.384 1.00 0.00 O ATOM 358 CB ILE A 22 -4.652 -13.125 -6.804 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.031 -13.626 -5.389 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.464 -13.873 -7.877 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.509 -13.472 -5.012 1.00 0.00 C ATOM 0 H ILE A 22 -2.922 -11.773 -5.618 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.859 -14.334 -7.008 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.897 -12.065 -6.872 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.761 -14.679 -5.310 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.429 -13.087 -4.658 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.529 -13.749 -7.680 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.228 -13.467 -8.861 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.211 -14.933 -7.851 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.669 -13.852 -4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.787 -12.419 -5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.124 -14.035 -5.714 1.00 0.00 H new ATOM 373 N THR A 23 -2.584 -11.446 -8.587 1.00 0.00 N ATOM 374 CA THR A 23 -2.390 -10.729 -9.863 1.00 0.00 C ATOM 375 C THR A 23 -0.988 -10.160 -10.113 1.00 0.00 C ATOM 376 O THR A 23 -0.698 -9.686 -11.215 1.00 0.00 O ATOM 377 CB THR A 23 -3.483 -9.668 -10.079 1.00 0.00 C ATOM 378 OG1 THR A 23 -3.175 -8.515 -9.333 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.894 -10.094 -9.662 1.00 0.00 C ATOM 0 H THR A 23 -2.583 -10.818 -7.783 1.00 0.00 H new ATOM 0 HA THR A 23 -2.488 -11.506 -10.621 1.00 0.00 H new ATOM 0 HB THR A 23 -3.492 -9.498 -11.156 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.871 -7.839 -9.473 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.592 -9.279 -9.853 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.194 -10.971 -10.236 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.902 -10.336 -8.599 1.00 0.00 H new ATOM 387 N ASN A 24 -0.106 -10.220 -9.107 1.00 0.00 N ATOM 388 CA ASN A 24 1.256 -9.662 -9.094 1.00 0.00 C ATOM 389 C ASN A 24 1.308 -8.124 -9.296 1.00 0.00 C ATOM 390 O ASN A 24 2.374 -7.568 -9.580 1.00 0.00 O ATOM 391 CB ASN A 24 2.152 -10.470 -10.061 1.00 0.00 C ATOM 392 CG ASN A 24 3.578 -10.640 -9.555 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.015 -11.728 -9.204 1.00 0.00 O ATOM 394 ND2 ASN A 24 4.361 -9.587 -9.526 1.00 0.00 N ATOM 0 H ASN A 24 -0.335 -10.686 -8.229 1.00 0.00 H new ATOM 0 HA ASN A 24 1.666 -9.779 -8.091 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.710 -11.454 -10.220 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.174 -9.970 -11.029 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.327 -9.678 -9.212 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.003 -8.677 -9.817 1.00 0.00 H new ATOM 401 N ALA A 25 0.181 -7.420 -9.148 1.00 0.00 N ATOM 402 CA ALA A 25 0.122 -5.958 -9.147 1.00 0.00 C ATOM 403 C ALA A 25 0.747 -5.353 -7.872 1.00 0.00 C ATOM 404 O ALA A 25 0.784 -5.991 -6.818 1.00 0.00 O ATOM 405 CB ALA A 25 -1.341 -5.527 -9.321 1.00 0.00 C ATOM 0 H ALA A 25 -0.731 -7.860 -9.023 1.00 0.00 H new ATOM 0 HA ALA A 25 0.715 -5.577 -9.978 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.402 -4.439 -9.322 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.724 -5.913 -10.266 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.937 -5.923 -8.499 1.00 0.00 H new ATOM 411 N SER A 26 1.206 -4.101 -7.951 1.00 0.00 N ATOM 412 CA SER A 26 1.736 -3.330 -6.813 1.00 0.00 C ATOM 413 C SER A 26 1.311 -1.857 -6.871 1.00 0.00 C ATOM 414 O SER A 26 1.107 -1.301 -7.955 1.00 0.00 O ATOM 415 CB SER A 26 3.263 -3.449 -6.703 1.00 0.00 C ATOM 416 OG SER A 26 3.921 -2.992 -7.874 1.00 0.00 O ATOM 0 H SER A 26 1.222 -3.579 -8.827 1.00 0.00 H new ATOM 0 HA SER A 26 1.301 -3.767 -5.914 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.610 -2.873 -5.845 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.533 -4.489 -6.519 1.00 0.00 H new ATOM 0 HG SER A 26 4.890 -3.083 -7.761 1.00 0.00 H new ATOM 422 N GLN A 27 1.169 -1.217 -5.706 1.00 0.00 N ATOM 423 CA GLN A 27 0.802 0.198 -5.571 1.00 0.00 C ATOM 424 C GLN A 27 1.303 0.779 -4.244 1.00 0.00 C ATOM 425 O GLN A 27 1.211 0.128 -3.204 1.00 0.00 O ATOM 426 CB GLN A 27 -0.733 0.368 -5.657 1.00 0.00 C ATOM 427 CG GLN A 27 -1.212 1.126 -6.906 1.00 0.00 C ATOM 428 CD GLN A 27 -0.755 2.586 -6.997 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.103 3.144 -6.123 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.082 3.272 -8.072 1.00 0.00 N ATOM 0 H GLN A 27 1.309 -1.679 -4.808 1.00 0.00 H new ATOM 0 HA GLN A 27 1.276 0.739 -6.390 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.198 -0.618 -5.643 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.079 0.897 -4.769 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.860 0.596 -7.791 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.301 1.100 -6.932 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.625 2.830 -8.814 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.793 4.246 -8.163 1.00 0.00 H new ATOM 439 N PHE A 28 1.802 2.014 -4.261 1.00 0.00 N ATOM 440 CA PHE A 28 2.115 2.777 -3.051 1.00 0.00 C ATOM 441 C PHE A 28 0.900 3.421 -2.359 1.00 0.00 C ATOM 442 O PHE A 28 0.853 3.535 -1.133 1.00 0.00 O ATOM 443 CB PHE A 28 3.295 3.727 -3.314 1.00 0.00 C ATOM 444 CG PHE A 28 3.542 4.771 -2.240 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.335 4.445 -1.124 1.00 0.00 C ATOM 446 CD2 PHE A 28 2.986 6.061 -2.349 1.00 0.00 C ATOM 447 CE1 PHE A 28 4.571 5.400 -0.119 1.00 0.00 C ATOM 448 CE2 PHE A 28 3.222 7.018 -1.344 1.00 0.00 C ATOM 449 CZ PHE A 28 4.015 6.687 -0.230 1.00 0.00 C ATOM 0 H PHE A 28 2.003 2.519 -5.124 1.00 0.00 H new ATOM 0 HA PHE A 28 2.441 2.064 -2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.200 3.131 -3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.124 4.238 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.764 3.458 -1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.378 6.316 -3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.178 5.145 0.737 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.794 8.006 -1.428 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.197 7.422 0.540 1.00 0.00 H new