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= 2.27 K(o=3.1,f=-5.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 0.806 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.786 K(o=2.7,f=-1.1!) USER MOD Set 2.2: A 15 THR OG1 : rot 4:sc= 1.89 USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= 1.14 (180deg=0.0277) USER MOD Single : A 10 MET CE :methyl 174:sc= 0 (180deg=-0.0342) 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= -0.232 K(o=-0.23,f=-2!) USER MOD Single : A 24 ASN : amide:sc= 0.771 K(o=0.77,f=-0.1) USER MOD Single : A 26 SER OG : rot -0:sc= 0.977 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0.47) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.810 -8.431 -7.746 1.00 0.00 N ATOM 73 CA GLY A 5 -5.480 -9.005 -7.539 1.00 0.00 C ATOM 74 C GLY A 5 -4.512 -8.129 -6.743 1.00 0.00 C ATOM 75 O GLY A 5 -3.323 -8.434 -6.728 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.589 -9.959 -7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.037 -9.217 -8.512 1.00 0.00 H new ATOM 79 N TRP A 6 -4.964 -7.034 -6.120 1.00 0.00 N ATOM 80 CA TRP A 6 -4.096 -6.165 -5.319 1.00 0.00 C ATOM 81 C TRP A 6 -4.032 -6.585 -3.841 1.00 0.00 C ATOM 82 O TRP A 6 -4.979 -7.151 -3.301 1.00 0.00 O ATOM 83 CB TRP A 6 -4.534 -4.711 -5.506 1.00 0.00 C ATOM 84 CG TRP A 6 -4.290 -4.182 -6.891 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.103 -4.342 -7.959 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.133 -3.446 -7.390 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.561 -3.717 -9.064 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.328 -3.177 -8.779 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.925 -3.007 -6.815 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.365 -2.527 -9.564 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.961 -2.340 -7.590 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.169 -2.111 -8.961 1.00 0.00 C ATOM 0 H TRP A 6 -5.936 -6.727 -6.157 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.072 -6.269 -5.677 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.596 -4.628 -5.277 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.003 -4.085 -4.788 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.039 -4.880 -7.949 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.016 -3.662 -9.975 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.737 -3.185 -5.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.541 -2.350 -10.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.048 -1.999 -7.126 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.410 -1.616 -9.549 1.00 0.00 H new ATOM 103 N GLU A 7 -2.899 -6.301 -3.191 1.00 0.00 N ATOM 104 CA GLU A 7 -2.592 -6.638 -1.797 1.00 0.00 C ATOM 105 C GLU A 7 -1.683 -5.578 -1.148 1.00 0.00 C ATOM 106 O GLU A 7 -0.758 -5.077 -1.786 1.00 0.00 O ATOM 107 CB GLU A 7 -1.882 -8.008 -1.760 1.00 0.00 C ATOM 108 CG GLU A 7 -2.757 -9.134 -1.194 1.00 0.00 C ATOM 109 CD GLU A 7 -2.953 -8.975 0.313 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.870 -8.236 0.734 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.134 -9.529 1.092 1.00 0.00 O ATOM 0 H GLU A 7 -2.132 -5.805 -3.646 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.526 -6.672 -1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.569 -8.274 -2.770 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.977 -7.924 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.727 -9.130 -1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.294 -10.098 -1.404 1.00 0.00 H new ATOM 118 N LYS A 8 -1.904 -5.277 0.139 1.00 0.00 N ATOM 119 CA LYS A 8 -1.055 -4.409 0.972 1.00 0.00 C ATOM 120 C LYS A 8 0.325 -5.030 1.235 1.00 0.00 C ATOM 121 O LYS A 8 0.428 -6.201 1.604 1.00 0.00 O ATOM 122 CB LYS A 8 -1.770 -4.046 2.296 1.00 0.00 C ATOM 123 CG LYS A 8 -1.888 -5.143 3.379 1.00 0.00 C ATOM 124 CD LYS A 8 -2.598 -6.409 2.881 1.00 0.00 C ATOM 125 CE LYS A 8 -2.911 -7.445 3.960 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.429 -8.673 3.311 1.00 0.00 N ATOM 0 H LYS A 8 -2.708 -5.644 0.649 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.885 -3.489 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.248 -3.197 2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.777 -3.709 2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.890 -5.408 3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.431 -4.743 4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.531 -6.117 2.398 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.977 -6.878 2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.014 -7.673 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.647 -7.050 4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.966 -9.232 4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.051 -8.411 2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.633 -9.239 2.953 1.00 0.00 H new ATOM 140 N ARG A 9 1.392 -4.251 1.075 1.00 0.00 N ATOM 141 CA ARG A 9 2.789 -4.663 1.324 1.00 0.00 C ATOM 142 C ARG A 9 3.613 -3.525 1.940 1.00 0.00 C ATOM 143 O ARG A 9 3.203 -2.369 1.898 1.00 0.00 O ATOM 144 CB ARG A 9 3.426 -5.140 0.002 1.00 0.00 C ATOM 145 CG ARG A 9 2.813 -6.407 -0.616 1.00 0.00 C ATOM 146 CD ARG A 9 3.000 -7.664 0.248 1.00 0.00 C ATOM 147 NE ARG A 9 2.312 -8.840 -0.323 1.00 0.00 N ATOM 148 CZ ARG A 9 1.146 -9.350 0.063 1.00 0.00 C ATOM 149 NH1 ARG A 9 0.406 -8.805 0.991 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.657 -10.436 -0.485 1.00 0.00 N ATOM 0 H ARG A 9 1.316 -3.284 0.759 1.00 0.00 H new ATOM 0 HA ARG A 9 2.784 -5.483 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.355 -4.332 -0.726 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.487 -5.320 0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.748 -6.243 -0.779 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.262 -6.578 -1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.064 -7.880 0.347 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.619 -7.474 1.251 1.00 0.00 H new ATOM 0 HE ARG A 9 2.782 -9.311 -1.096 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.716 -7.950 1.454 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.482 -9.234 1.253 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.173 -10.910 -1.226 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.240 -10.807 -0.170 1.00 0.00 H new ATOM 164 N MET A 10 4.779 -3.851 2.505 1.00 0.00 N ATOM 165 CA MET A 10 5.692 -2.896 3.148 1.00 0.00 C ATOM 166 C MET A 10 6.914 -2.617 2.262 1.00 0.00 C ATOM 167 O MET A 10 7.485 -3.542 1.685 1.00 0.00 O ATOM 168 CB MET A 10 6.127 -3.416 4.529 1.00 0.00 C ATOM 169 CG MET A 10 5.008 -3.367 5.583 1.00 0.00 C ATOM 170 SD MET A 10 3.607 -4.511 5.382 1.00 0.00 S ATOM 171 CE MET A 10 4.417 -6.097 5.719 1.00 0.00 C ATOM 0 H MET A 10 5.125 -4.810 2.530 1.00 0.00 H new ATOM 0 HA MET A 10 5.158 -1.955 3.285 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.476 -4.444 4.428 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.973 -2.826 4.881 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.457 -3.555 6.558 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.612 -2.352 5.605 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.670 -6.890 5.740 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.146 -6.307 4.936 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.923 -6.049 6.683 1.00 0.00 H new ATOM 181 N PHE A 11 7.318 -1.347 2.169 1.00 0.00 N ATOM 182 CA PHE A 11 8.420 -0.867 1.335 1.00 0.00 C ATOM 183 C PHE A 11 9.653 -0.489 2.170 1.00 0.00 C ATOM 184 O PHE A 11 9.545 -0.075 3.327 1.00 0.00 O ATOM 185 CB PHE A 11 7.940 0.330 0.498 1.00 0.00 C ATOM 186 CG PHE A 11 8.701 0.495 -0.805 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.380 -0.321 -1.907 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.730 1.447 -0.924 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.078 -0.182 -3.119 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.429 1.587 -2.135 1.00 0.00 C ATOM 191 CZ PHE A 11 10.103 0.773 -3.233 1.00 0.00 C ATOM 0 H PHE A 11 6.868 -0.597 2.694 1.00 0.00 H new ATOM 0 HA PHE A 11 8.726 -1.677 0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.879 0.209 0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.041 1.241 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.594 -1.057 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.984 2.073 -0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.827 -0.809 -3.962 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.217 2.320 -2.222 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.640 0.881 -4.164 1.00 0.00 H new ATOM 201 N ALA A 12 10.834 -0.584 1.545 1.00 0.00 N ATOM 202 CA ALA A 12 12.144 -0.479 2.195 1.00 0.00 C ATOM 203 C ALA A 12 12.443 0.863 2.890 1.00 0.00 C ATOM 204 O ALA A 12 13.348 0.920 3.719 1.00 0.00 O ATOM 205 CB ALA A 12 13.214 -0.793 1.142 1.00 0.00 C ATOM 0 H ALA A 12 10.904 -0.741 0.540 1.00 0.00 H new ATOM 0 HA ALA A 12 12.146 -1.197 3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.203 -0.723 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.062 -1.802 0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.139 -0.078 0.323 1.00 0.00 H new ATOM 211 N ASN A 13 11.690 1.933 2.596 1.00 0.00 N ATOM 212 CA ASN A 13 11.826 3.216 3.288 1.00 0.00 C ATOM 213 C ASN A 13 11.073 3.274 4.636 1.00 0.00 C ATOM 214 O ASN A 13 11.134 4.303 5.306 1.00 0.00 O ATOM 215 CB ASN A 13 11.367 4.344 2.344 1.00 0.00 C ATOM 216 CG ASN A 13 9.852 4.458 2.272 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.197 3.773 1.502 1.00 0.00 O ATOM 218 ND2 ASN A 13 9.269 5.282 3.118 1.00 0.00 N ATOM 0 H ASN A 13 10.971 1.930 1.872 1.00 0.00 H new ATOM 0 HA ASN A 13 12.878 3.344 3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.784 5.292 2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.763 4.162 1.345 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.252 5.357 3.138 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.835 5.845 3.753 1.00 0.00 H new ATOM 225 N GLY A 14 10.317 2.225 4.998 1.00 0.00 N ATOM 226 CA GLY A 14 9.403 2.239 6.141 1.00 0.00 C ATOM 227 C GLY A 14 8.063 2.871 5.762 1.00 0.00 C ATOM 228 O GLY A 14 7.751 3.996 6.152 1.00 0.00 O ATOM 0 H GLY A 14 10.327 1.336 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.242 1.221 6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.852 2.795 6.964 1.00 0.00 H new ATOM 232 N THR A 15 7.273 2.188 4.929 1.00 0.00 N ATOM 233 CA THR A 15 5.964 2.666 4.447 1.00 0.00 C ATOM 234 C THR A 15 5.152 1.486 3.907 1.00 0.00 C ATOM 235 O THR A 15 5.736 0.480 3.515 1.00 0.00 O ATOM 236 CB THR A 15 6.209 3.730 3.357 1.00 0.00 C ATOM 237 OG1 THR A 15 6.633 4.918 3.991 1.00 0.00 O ATOM 238 CG2 THR A 15 5.017 4.111 2.486 1.00 0.00 C ATOM 0 H THR A 15 7.525 1.271 4.561 1.00 0.00 H new ATOM 0 HA THR A 15 5.392 3.115 5.259 1.00 0.00 H new ATOM 0 HB THR A 15 6.939 3.272 2.690 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.733 4.758 4.953 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.322 4.866 1.762 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.655 3.228 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.221 4.511 3.114 1.00 0.00 H new ATOM 246 N VAL A 16 3.820 1.608 3.849 1.00 0.00 N ATOM 247 CA VAL A 16 2.951 0.633 3.169 1.00 0.00 C ATOM 248 C VAL A 16 2.620 1.092 1.750 1.00 0.00 C ATOM 249 O VAL A 16 2.378 2.275 1.501 1.00 0.00 O ATOM 250 CB VAL A 16 1.687 0.335 4.007 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.516 -0.284 3.227 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.077 -0.663 5.102 1.00 0.00 C ATOM 0 H VAL A 16 3.312 2.385 4.272 1.00 0.00 H new ATOM 0 HA VAL A 16 3.494 -0.308 3.077 1.00 0.00 H new ATOM 0 HB VAL A 16 1.340 1.298 4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.322 -0.455 3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.208 0.396 2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.830 -1.233 2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.204 -0.894 5.712 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.451 -1.578 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.854 -0.228 5.731 1.00 0.00 H new ATOM 262 N TYR A 17 2.565 0.125 0.836 1.00 0.00 N ATOM 263 CA TYR A 17 2.169 0.271 -0.563 1.00 0.00 C ATOM 264 C TYR A 17 1.220 -0.870 -0.966 1.00 0.00 C ATOM 265 O TYR A 17 0.925 -1.756 -0.158 1.00 0.00 O ATOM 266 CB TYR A 17 3.435 0.317 -1.440 1.00 0.00 C ATOM 267 CG TYR A 17 4.081 -1.021 -1.762 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.928 -1.631 -0.816 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.864 -1.648 -3.009 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.588 -2.834 -1.125 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.516 -2.855 -3.315 1.00 0.00 C ATOM 272 CZ TYR A 17 5.385 -3.448 -2.379 1.00 0.00 C ATOM 273 OH TYR A 17 5.996 -4.626 -2.674 1.00 0.00 O ATOM 0 H TYR A 17 2.810 -0.838 1.066 1.00 0.00 H new ATOM 0 HA TYR A 17 1.623 1.203 -0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.183 0.810 -2.379 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.175 0.942 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.071 -1.173 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.196 -1.199 -3.729 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.250 -3.288 -0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.350 -3.329 -4.271 1.00 0.00 H new ATOM 0 HH TYR A 17 5.745 -4.907 -3.579 1.00 0.00 H new ATOM 283 N TYR A 18 0.767 -0.871 -2.223 1.00 0.00 N ATOM 284 CA TYR A 18 -0.082 -1.922 -2.779 1.00 0.00 C ATOM 285 C TYR A 18 0.580 -2.596 -3.979 1.00 0.00 C ATOM 286 O TYR A 18 1.101 -1.941 -4.877 1.00 0.00 O ATOM 287 CB TYR A 18 -1.480 -1.367 -3.079 1.00 0.00 C ATOM 288 CG TYR A 18 -2.243 -1.136 -1.791 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.001 0.026 -1.035 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.068 -2.154 -1.275 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.534 0.153 0.259 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.622 -2.017 0.009 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.348 -0.873 0.787 1.00 0.00 C ATOM 294 OH TYR A 18 -3.868 -0.772 2.039 1.00 0.00 O ATOM 0 H TYR A 18 0.984 -0.130 -2.890 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.209 -2.711 -2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.396 -0.432 -3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.027 -2.065 -3.713 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.403 0.823 -1.451 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.274 -3.036 -1.863 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.322 1.033 0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.262 -2.793 0.403 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.403 -1.569 2.236 1.00 0.00 H new ATOM 304 N PHE A 19 0.556 -3.927 -3.969 1.00 0.00 N ATOM 305 CA PHE A 19 1.208 -4.837 -4.902 1.00 0.00 C ATOM 306 C PHE A 19 0.148 -5.698 -5.588 1.00 0.00 C ATOM 307 O PHE A 19 -0.726 -6.245 -4.914 1.00 0.00 O ATOM 308 CB PHE A 19 2.163 -5.715 -4.084 1.00 0.00 C ATOM 309 CG PHE A 19 2.794 -6.873 -4.835 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.971 -6.663 -5.576 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.228 -8.164 -4.774 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.567 -7.728 -6.271 1.00 0.00 C ATOM 313 CE2 PHE A 19 2.843 -9.233 -5.449 1.00 0.00 C ATOM 314 CZ PHE A 19 4.000 -9.013 -6.216 1.00 0.00 C ATOM 0 H PHE A 19 0.039 -4.435 -3.251 1.00 0.00 H new ATOM 0 HA PHE A 19 1.758 -4.294 -5.671 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.959 -5.084 -3.689 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.618 -6.114 -3.228 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.418 -5.680 -5.611 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.323 -8.331 -4.209 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.463 -7.559 -6.849 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.425 -10.226 -5.378 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.452 -9.828 -6.761 1.00 0.00 H new ATOM 324 N ASN A 20 0.218 -5.844 -6.913 1.00 0.00 N ATOM 325 CA ASN A 20 -0.700 -6.710 -7.640 1.00 0.00 C ATOM 326 C ASN A 20 -0.143 -8.136 -7.735 1.00 0.00 C ATOM 327 O ASN A 20 0.706 -8.436 -8.572 1.00 0.00 O ATOM 328 CB ASN A 20 -1.029 -6.110 -9.003 1.00 0.00 C ATOM 329 CG ASN A 20 -2.146 -6.905 -9.654 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.891 -7.913 -10.302 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.385 -6.497 -9.470 1.00 0.00 N ATOM 0 H ASN A 20 0.904 -5.371 -7.501 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.638 -6.780 -7.089 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.329 -5.068 -8.890 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.144 -6.120 -9.639 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.160 -7.024 -9.871 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.569 -5.654 -8.926 1.00 0.00 H new ATOM 338 N HIS A 21 -0.649 -9.034 -6.893 1.00 0.00 N ATOM 339 CA HIS A 21 -0.212 -10.424 -6.807 1.00 0.00 C ATOM 340 C HIS A 21 -0.657 -11.316 -7.983 1.00 0.00 C ATOM 341 O HIS A 21 -0.374 -12.511 -7.963 1.00 0.00 O ATOM 342 CB HIS A 21 -0.615 -10.973 -5.428 1.00 0.00 C ATOM 343 CG HIS A 21 -2.105 -11.039 -5.185 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.823 -10.218 -4.343 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.989 -11.911 -5.762 1.00 0.00 C ATOM 346 CE1 HIS A 21 -4.114 -10.583 -4.418 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.263 -11.607 -5.273 1.00 0.00 N ATOM 0 H HIS A 21 -1.394 -8.808 -6.234 1.00 0.00 H new ATOM 0 HA HIS A 21 0.874 -10.445 -6.903 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.197 -11.973 -5.314 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.162 -10.349 -4.657 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.746 -12.692 -6.467 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.919 -10.118 -3.868 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.136 -12.073 -5.518 1.00 0.00 H new ATOM 355 N ILE A 22 -1.312 -10.755 -9.014 1.00 0.00 N ATOM 356 CA ILE A 22 -1.616 -11.450 -10.276 1.00 0.00 C ATOM 357 C ILE A 22 -0.634 -11.038 -11.398 1.00 0.00 C ATOM 358 O ILE A 22 -0.462 -11.782 -12.360 1.00 0.00 O ATOM 359 CB ILE A 22 -3.112 -11.232 -10.642 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.008 -11.837 -9.529 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.477 -11.834 -12.013 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.520 -11.735 -9.770 1.00 0.00 C ATOM 0 H ILE A 22 -1.650 -9.793 -8.993 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.469 -12.523 -10.150 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.284 -10.158 -10.716 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.747 -12.888 -9.408 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.773 -11.340 -8.588 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.532 -11.654 -12.220 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.870 -11.367 -12.789 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.287 -12.907 -12.001 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.053 -12.187 -8.934 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.805 -10.686 -9.857 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.778 -12.259 -10.690 1.00 0.00 H new ATOM 374 N THR A 23 0.048 -9.888 -11.273 1.00 0.00 N ATOM 375 CA THR A 23 0.857 -9.286 -12.357 1.00 0.00 C ATOM 376 C THR A 23 2.225 -8.747 -11.927 1.00 0.00 C ATOM 377 O THR A 23 3.011 -8.360 -12.787 1.00 0.00 O ATOM 378 CB THR A 23 0.110 -8.106 -13.000 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.103 -7.119 -12.016 1.00 0.00 O ATOM 380 CG2 THR A 23 -1.238 -8.484 -13.616 1.00 0.00 C ATOM 0 H THR A 23 0.057 -9.342 -10.412 1.00 0.00 H new ATOM 0 HA THR A 23 1.019 -10.114 -13.048 1.00 0.00 H new ATOM 0 HB THR A 23 0.736 -7.746 -13.817 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.514 -7.528 -11.226 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.702 -7.597 -14.049 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.085 -9.231 -14.395 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.889 -8.894 -12.844 1.00 0.00 H new ATOM 388 N ASN A 24 2.512 -8.689 -10.620 1.00 0.00 N ATOM 389 CA ASN A 24 3.670 -8.016 -10.033 1.00 0.00 C ATOM 390 C ASN A 24 3.658 -6.476 -10.233 1.00 0.00 C ATOM 391 O ASN A 24 4.679 -5.827 -9.999 1.00 0.00 O ATOM 392 CB ASN A 24 4.966 -8.735 -10.474 1.00 0.00 C ATOM 393 CG ASN A 24 6.098 -8.663 -9.457 1.00 0.00 C ATOM 394 OD1 ASN A 24 6.480 -9.653 -8.854 1.00 0.00 O ATOM 395 ND2 ASN A 24 6.658 -7.496 -9.227 1.00 0.00 N ATOM 0 H ASN A 24 1.918 -9.129 -9.917 1.00 0.00 H new ATOM 0 HA ASN A 24 3.619 -8.104 -8.948 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.737 -9.782 -10.673 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.308 -8.300 -11.413 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.412 -7.418 -8.544 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.339 -6.669 -9.731 1.00 0.00 H new ATOM 402 N ALA A 25 2.533 -5.865 -10.654 1.00 0.00 N ATOM 403 CA ALA A 25 2.415 -4.400 -10.642 1.00 0.00 C ATOM 404 C ALA A 25 2.464 -3.840 -9.200 1.00 0.00 C ATOM 405 O ALA A 25 2.392 -4.581 -8.213 1.00 0.00 O ATOM 406 CB ALA A 25 1.142 -3.978 -11.388 1.00 0.00 C ATOM 0 H ALA A 25 1.709 -6.356 -11.000 1.00 0.00 H new ATOM 0 HA ALA A 25 3.271 -3.971 -11.164 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.057 -2.891 -11.377 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.192 -4.328 -12.419 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.272 -4.415 -10.898 1.00 0.00 H new ATOM 412 N SER A 26 2.622 -2.521 -9.032 1.00 0.00 N ATOM 413 CA SER A 26 2.716 -1.878 -7.710 1.00 0.00 C ATOM 414 C SER A 26 2.315 -0.401 -7.771 1.00 0.00 C ATOM 415 O SER A 26 2.512 0.254 -8.793 1.00 0.00 O ATOM 416 CB SER A 26 4.132 -2.037 -7.152 1.00 0.00 C ATOM 417 OG SER A 26 4.322 -3.398 -6.815 1.00 0.00 O ATOM 0 H SER A 26 2.689 -1.865 -9.810 1.00 0.00 H new ATOM 0 HA SER A 26 2.014 -2.374 -7.040 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.869 -1.721 -7.890 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.268 -1.405 -6.274 1.00 0.00 H new ATOM 0 HG SER A 26 3.506 -3.902 -7.016 1.00 0.00 H new ATOM 423 N GLN A 27 1.759 0.103 -6.664 1.00 0.00 N ATOM 424 CA GLN A 27 1.272 1.469 -6.462 1.00 0.00 C ATOM 425 C GLN A 27 1.583 1.916 -5.028 1.00 0.00 C ATOM 426 O GLN A 27 1.487 1.117 -4.095 1.00 0.00 O ATOM 427 CB GLN A 27 -0.251 1.512 -6.693 1.00 0.00 C ATOM 428 CG GLN A 27 -0.618 1.489 -8.183 1.00 0.00 C ATOM 429 CD GLN A 27 -2.122 1.628 -8.399 1.00 0.00 C ATOM 430 OE1 GLN A 27 -2.877 0.668 -8.375 1.00 0.00 O ATOM 431 NE2 GLN A 27 -2.610 2.831 -8.623 1.00 0.00 N ATOM 0 H GLN A 27 1.629 -0.472 -5.831 1.00 0.00 H new ATOM 0 HA GLN A 27 1.766 2.138 -7.167 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.715 0.661 -6.194 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.660 2.413 -6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.101 2.299 -8.697 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.272 0.556 -8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.987 3.638 -8.645 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.611 2.955 -8.775 1.00 0.00 H new ATOM 440 N PHE A 28 1.917 3.198 -4.841 1.00 0.00 N ATOM 441 CA PHE A 28 2.033 3.822 -3.513 1.00 0.00 C ATOM 442 C PHE A 28 0.696 4.426 -3.054 1.00 0.00 C ATOM 443 O PHE A 28 0.517 4.715 -1.873 1.00 0.00 O ATOM 444 CB PHE A 28 3.165 4.869 -3.515 1.00 0.00 C ATOM 445 CG PHE A 28 4.388 4.452 -2.712 1.00 0.00 C ATOM 446 CD1 PHE A 28 5.010 3.212 -2.959 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.908 5.302 -1.717 1.00 0.00 C ATOM 448 CE1 PHE A 28 6.127 2.815 -2.202 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.029 4.908 -0.964 1.00 0.00 C ATOM 450 CZ PHE A 28 6.634 3.662 -1.200 1.00 0.00 C ATOM 0 H PHE A 28 2.116 3.838 -5.610 1.00 0.00 H new ATOM 0 HA PHE A 28 2.289 3.048 -2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.466 5.063 -4.544 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.781 5.807 -3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.627 2.563 -3.733 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.445 6.260 -1.531 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.595 1.860 -2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.425 5.564 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.487 3.355 -0.613 1.00 0.00 H new