USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= -0.0865 (180deg=-0.0903) USER MOD Single : A 12 MET CE :methyl 167:sc= 0 (180deg=-0.0597) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.48) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -5.6 K(o=-5.6,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.828 -1.154 -0.600 1.00 25.21 N ATOM 2 CA LYS A 1 1.664 -1.120 -1.795 1.00 34.23 C ATOM 3 C LYS A 1 2.663 0.030 -1.727 1.00 64.32 C ATOM 4 O LYS A 1 2.427 1.104 -2.279 1.00 41.34 O ATOM 5 CB LYS A 1 0.794 -0.981 -3.046 1.00 53.11 C ATOM 6 CG LYS A 1 0.823 -2.204 -3.946 1.00 73.12 C ATOM 7 CD LYS A 1 -0.376 -3.105 -3.702 1.00 13.14 C ATOM 8 CE LYS A 1 -1.618 -2.585 -4.410 1.00 63.12 C ATOM 9 NZ LYS A 1 -2.839 -2.734 -3.571 1.00 62.31 N ATOM 0 H1 LYS A 1 0.156 -1.945 -0.669 1.00 25.21 H new ATOM 0 H2 LYS A 1 1.428 -1.282 0.240 1.00 25.21 H new ATOM 0 H3 LYS A 1 0.303 -0.260 -0.518 1.00 25.21 H new ATOM 0 HA LYS A 1 2.219 -2.057 -1.848 1.00 34.23 H new ATOM 0 HB2 LYS A 1 -0.235 -0.788 -2.743 1.00 53.11 H new ATOM 0 HB3 LYS A 1 1.127 -0.113 -3.615 1.00 53.11 H new ATOM 0 HG2 LYS A 1 0.836 -1.889 -4.989 1.00 73.12 H new ATOM 0 HG3 LYS A 1 1.742 -2.764 -3.771 1.00 73.12 H new ATOM 0 HD2 LYS A 1 -0.152 -4.113 -4.051 1.00 13.14 H new ATOM 0 HD3 LYS A 1 -0.568 -3.174 -2.631 1.00 13.14 H new ATOM 0 HE2 LYS A 1 -1.478 -1.534 -4.664 1.00 63.12 H new ATOM 0 HE3 LYS A 1 -1.754 -3.124 -5.348 1.00 63.12 H new ATOM 0 HZ1 LYS A 1 -3.663 -2.368 -4.089 1.00 62.31 H new ATOM 0 HZ2 LYS A 1 -2.988 -3.739 -3.350 1.00 62.31 H new ATOM 0 HZ3 LYS A 1 -2.720 -2.199 -2.687 1.00 62.31 H new ATOM 23 N VAL A 2 3.782 -0.204 -1.048 1.00 0.31 N ATOM 24 CA VAL A 2 4.819 0.812 -0.911 1.00 21.23 C ATOM 25 C VAL A 2 6.182 0.175 -0.661 1.00 51.54 C ATOM 26 O VAL A 2 7.196 0.626 -1.193 1.00 13.11 O ATOM 27 CB VAL A 2 4.502 1.786 0.239 1.00 12.40 C ATOM 28 CG1 VAL A 2 5.693 2.690 0.517 1.00 0.32 C ATOM 29 CG2 VAL A 2 3.263 2.608 -0.086 1.00 22.42 C ATOM 0 H VAL A 2 3.993 -1.088 -0.585 1.00 0.31 H new ATOM 0 HA VAL A 2 4.846 1.366 -1.849 1.00 21.23 H new ATOM 0 HB VAL A 2 4.300 1.205 1.139 1.00 12.40 H new ATOM 0 HG11 VAL A 2 5.450 3.371 1.333 1.00 0.32 H new ATOM 0 HG12 VAL A 2 6.554 2.082 0.796 1.00 0.32 H new ATOM 0 HG13 VAL A 2 5.930 3.265 -0.378 1.00 0.32 H new ATOM 0 HG21 VAL A 2 3.053 3.291 0.737 1.00 22.42 H new ATOM 0 HG22 VAL A 2 3.435 3.180 -0.998 1.00 22.42 H new ATOM 0 HG23 VAL A 2 2.412 1.942 -0.231 1.00 22.42 H new ATOM 39 N GLY A 3 6.198 -0.877 0.151 1.00 10.35 N ATOM 40 CA GLY A 3 7.442 -1.559 0.457 1.00 12.02 C ATOM 41 C GLY A 3 7.934 -2.412 -0.695 1.00 54.13 C ATOM 42 O GLY A 3 9.069 -2.888 -0.684 1.00 70.15 O ATOM 0 H GLY A 3 5.372 -1.269 0.603 1.00 10.35 H new ATOM 0 HA2 GLY A 3 8.204 -0.822 0.711 1.00 12.02 H new ATOM 0 HA3 GLY A 3 7.301 -2.188 1.336 1.00 12.02 H new ATOM 46 N PHE A 4 7.077 -2.607 -1.692 1.00 60.43 N ATOM 47 CA PHE A 4 7.430 -3.411 -2.857 1.00 33.43 C ATOM 48 C PHE A 4 8.151 -2.567 -3.903 1.00 4.34 C ATOM 49 O PHE A 4 9.138 -3.003 -4.496 1.00 52.13 O ATOM 50 CB PHE A 4 6.175 -4.039 -3.468 1.00 45.04 C ATOM 51 CG PHE A 4 5.169 -4.486 -2.447 1.00 3.34 C ATOM 52 CD1 PHE A 4 4.301 -3.575 -1.866 1.00 23.43 C ATOM 53 CD2 PHE A 4 5.092 -5.816 -2.067 1.00 10.13 C ATOM 54 CE1 PHE A 4 3.374 -3.983 -0.925 1.00 71.23 C ATOM 55 CE2 PHE A 4 4.166 -6.230 -1.127 1.00 45.43 C ATOM 56 CZ PHE A 4 3.307 -5.312 -0.555 1.00 42.00 C ATOM 0 H PHE A 4 6.134 -2.220 -1.717 1.00 60.43 H new ATOM 0 HA PHE A 4 8.103 -4.204 -2.530 1.00 33.43 H new ATOM 0 HB2 PHE A 4 5.706 -3.317 -4.136 1.00 45.04 H new ATOM 0 HB3 PHE A 4 6.467 -4.894 -4.077 1.00 45.04 H new ATOM 0 HD1 PHE A 4 4.349 -2.535 -2.152 1.00 23.43 H new ATOM 0 HD2 PHE A 4 5.763 -6.538 -2.510 1.00 10.13 H new ATOM 0 HE1 PHE A 4 2.703 -3.263 -0.480 1.00 71.23 H new ATOM 0 HE2 PHE A 4 4.115 -7.270 -0.840 1.00 45.43 H new ATOM 0 HZ PHE A 4 2.584 -5.633 0.180 1.00 42.00 H new ATOM 66 N PHE A 5 7.652 -1.355 -4.123 1.00 72.23 N ATOM 67 CA PHE A 5 8.247 -0.449 -5.098 1.00 51.14 C ATOM 68 C PHE A 5 9.617 0.032 -4.629 1.00 32.02 C ATOM 69 O PHE A 5 10.508 0.292 -5.438 1.00 14.00 O ATOM 70 CB PHE A 5 7.328 0.750 -5.339 1.00 13.51 C ATOM 71 CG PHE A 5 5.896 0.369 -5.586 1.00 63.41 C ATOM 72 CD1 PHE A 5 5.044 0.102 -4.527 1.00 32.21 C ATOM 73 CD2 PHE A 5 5.403 0.277 -6.878 1.00 10.14 C ATOM 74 CE1 PHE A 5 3.726 -0.251 -4.752 1.00 5.42 C ATOM 75 CE2 PHE A 5 4.086 -0.074 -7.109 1.00 23.53 C ATOM 76 CZ PHE A 5 3.247 -0.338 -6.044 1.00 52.42 C ATOM 0 H PHE A 5 6.837 -0.978 -3.639 1.00 72.23 H new ATOM 0 HA PHE A 5 8.374 -0.995 -6.033 1.00 51.14 H new ATOM 0 HB2 PHE A 5 7.375 1.413 -4.475 1.00 13.51 H new ATOM 0 HB3 PHE A 5 7.698 1.315 -6.195 1.00 13.51 H new ATOM 0 HD1 PHE A 5 5.413 0.170 -3.514 1.00 32.21 H new ATOM 0 HD2 PHE A 5 6.055 0.482 -7.714 1.00 10.14 H new ATOM 0 HE1 PHE A 5 3.072 -0.458 -3.918 1.00 5.42 H new ATOM 0 HE2 PHE A 5 3.714 -0.142 -8.121 1.00 23.53 H new ATOM 0 HZ PHE A 5 2.218 -0.612 -6.222 1.00 52.42 H new ATOM 86 N LYS A 6 9.778 0.149 -3.315 1.00 73.41 N ATOM 87 CA LYS A 6 11.038 0.597 -2.735 1.00 11.30 C ATOM 88 C LYS A 6 12.199 -0.262 -3.225 1.00 70.10 C ATOM 89 O LYS A 6 13.309 0.232 -3.423 1.00 1.24 O ATOM 90 CB LYS A 6 10.965 0.551 -1.207 1.00 52.31 C ATOM 91 CG LYS A 6 10.920 1.924 -0.559 1.00 12.13 C ATOM 92 CD LYS A 6 9.968 1.950 0.626 1.00 42.43 C ATOM 93 CE LYS A 6 10.144 3.214 1.454 1.00 61.10 C ATOM 94 NZ LYS A 6 9.197 3.260 2.603 1.00 44.44 N ATOM 0 H LYS A 6 9.051 -0.061 -2.631 1.00 73.41 H new ATOM 0 HA LYS A 6 11.210 1.625 -3.054 1.00 11.30 H new ATOM 0 HB2 LYS A 6 10.079 -0.011 -0.911 1.00 52.31 H new ATOM 0 HB3 LYS A 6 11.829 0.007 -0.826 1.00 52.31 H new ATOM 0 HG2 LYS A 6 11.920 2.205 -0.230 1.00 12.13 H new ATOM 0 HG3 LYS A 6 10.607 2.665 -1.295 1.00 12.13 H new ATOM 0 HD2 LYS A 6 8.940 1.887 0.270 1.00 42.43 H new ATOM 0 HD3 LYS A 6 10.142 1.076 1.253 1.00 42.43 H new ATOM 0 HE2 LYS A 6 11.168 3.266 1.825 1.00 61.10 H new ATOM 0 HE3 LYS A 6 9.990 4.088 0.821 1.00 61.10 H new ATOM 0 HZ1 LYS A 6 9.348 4.136 3.143 1.00 44.44 H new ATOM 0 HZ2 LYS A 6 8.220 3.236 2.248 1.00 44.44 H new ATOM 0 HZ3 LYS A 6 9.361 2.440 3.221 1.00 44.44 H new ATOM 108 N ARG A 7 11.935 -1.550 -3.420 1.00 52.24 N ATOM 109 CA ARG A 7 12.958 -2.477 -3.888 1.00 20.22 C ATOM 110 C ARG A 7 12.691 -2.900 -5.329 1.00 41.15 C ATOM 111 O ARG A 7 13.583 -3.399 -6.015 1.00 3.33 O ATOM 112 CB ARG A 7 13.009 -3.711 -2.985 1.00 3.14 C ATOM 113 CG ARG A 7 13.707 -3.465 -1.657 1.00 12.03 C ATOM 114 CD ARG A 7 12.708 -3.355 -0.515 1.00 44.50 C ATOM 115 NE ARG A 7 12.249 -4.664 -0.061 1.00 23.42 N ATOM 116 CZ ARG A 7 11.616 -4.863 1.090 1.00 3.21 C ATOM 117 NH1 ARG A 7 11.368 -3.842 1.899 1.00 42.34 N ATOM 118 NH2 ARG A 7 11.230 -6.085 1.434 1.00 55.31 N ATOM 0 H ARG A 7 11.021 -1.975 -3.261 1.00 52.24 H new ATOM 0 HA ARG A 7 13.920 -1.966 -3.850 1.00 20.22 H new ATOM 0 HB2 ARG A 7 11.992 -4.053 -2.793 1.00 3.14 H new ATOM 0 HB3 ARG A 7 13.522 -4.516 -3.512 1.00 3.14 H new ATOM 0 HG2 ARG A 7 14.404 -4.278 -1.455 1.00 12.03 H new ATOM 0 HG3 ARG A 7 14.295 -2.549 -1.718 1.00 12.03 H new ATOM 0 HD2 ARG A 7 13.167 -2.823 0.318 1.00 44.50 H new ATOM 0 HD3 ARG A 7 11.852 -2.763 -0.838 1.00 44.50 H new ATOM 0 HE ARG A 7 12.424 -5.471 -0.660 1.00 23.42 H new ATOM 0 HH11 ARG A 7 11.663 -2.901 1.638 1.00 42.34 H new ATOM 0 HH12 ARG A 7 10.882 -3.997 2.782 1.00 42.34 H new ATOM 0 HH21 ARG A 7 11.419 -6.873 0.814 1.00 55.31 H new ATOM 0 HH22 ARG A 7 10.744 -6.236 2.318 1.00 55.31 H new ATOM 132 N GLN A 8 11.458 -2.697 -5.781 1.00 52.05 N ATOM 133 CA GLN A 8 11.074 -3.058 -7.141 1.00 31.31 C ATOM 134 C GLN A 8 11.306 -1.895 -8.100 1.00 24.34 C ATOM 135 O GLN A 8 11.856 -2.074 -9.187 1.00 33.31 O ATOM 136 CB GLN A 8 9.605 -3.483 -7.183 1.00 20.43 C ATOM 137 CG GLN A 8 9.179 -4.069 -8.519 1.00 51.13 C ATOM 138 CD GLN A 8 7.760 -4.603 -8.497 1.00 2.22 C ATOM 139 OE1 GLN A 8 7.149 -4.729 -7.435 1.00 53.45 O ATOM 140 NE2 GLN A 8 7.228 -4.920 -9.671 1.00 62.33 N ATOM 0 H GLN A 8 10.708 -2.285 -5.226 1.00 52.05 H new ATOM 0 HA GLN A 8 11.697 -3.895 -7.457 1.00 31.31 H new ATOM 0 HB2 GLN A 8 9.426 -4.219 -6.399 1.00 20.43 H new ATOM 0 HB3 GLN A 8 8.979 -2.619 -6.958 1.00 20.43 H new ATOM 0 HG2 GLN A 8 9.263 -3.303 -9.290 1.00 51.13 H new ATOM 0 HG3 GLN A 8 9.862 -4.874 -8.793 1.00 51.13 H new ATOM 0 HE21 GLN A 8 7.771 -4.799 -10.526 1.00 62.33 H new ATOM 0 HE22 GLN A 8 6.276 -5.284 -9.718 1.00 62.33 H new ATOM 149 N TYR A 9 10.885 -0.704 -7.690 1.00 33.21 N ATOM 150 CA TYR A 9 11.044 0.488 -8.514 1.00 4.22 C ATOM 151 C TYR A 9 12.520 0.821 -8.710 1.00 63.01 C ATOM 152 O TYR A 9 12.948 1.180 -9.807 1.00 60.25 O ATOM 153 CB TYR A 9 10.323 1.676 -7.875 1.00 30.25 C ATOM 154 CG TYR A 9 10.415 2.948 -8.686 1.00 54.21 C ATOM 155 CD1 TYR A 9 11.613 3.644 -8.790 1.00 13.43 C ATOM 156 CD2 TYR A 9 9.303 3.455 -9.348 1.00 64.14 C ATOM 157 CE1 TYR A 9 11.701 4.808 -9.529 1.00 62.25 C ATOM 158 CE2 TYR A 9 9.383 4.617 -10.092 1.00 31.44 C ATOM 159 CZ TYR A 9 10.584 5.289 -10.179 1.00 12.50 C ATOM 160 OH TYR A 9 10.667 6.448 -10.917 1.00 72.11 O ATOM 0 H TYR A 9 10.431 -0.538 -6.792 1.00 33.21 H new ATOM 0 HA TYR A 9 10.602 0.286 -9.490 1.00 4.22 H new ATOM 0 HB2 TYR A 9 9.273 1.420 -7.734 1.00 30.25 H new ATOM 0 HB3 TYR A 9 10.743 1.855 -6.885 1.00 30.25 H new ATOM 0 HD1 TYR A 9 12.490 3.269 -8.284 1.00 13.43 H new ATOM 0 HD2 TYR A 9 8.360 2.932 -9.280 1.00 64.14 H new ATOM 0 HE1 TYR A 9 12.639 5.338 -9.597 1.00 62.25 H new ATOM 0 HE2 TYR A 9 8.510 4.996 -10.602 1.00 31.44 H new ATOM 0 HH TYR A 9 9.792 6.648 -11.311 1.00 72.11 H new ATOM 170 N LYS A 10 13.295 0.699 -7.638 1.00 22.23 N ATOM 171 CA LYS A 10 14.724 0.984 -7.689 1.00 62.11 C ATOM 172 C LYS A 10 15.445 -0.010 -8.594 1.00 22.32 C ATOM 173 O LYS A 10 16.401 0.344 -9.282 1.00 44.32 O ATOM 174 CB LYS A 10 15.325 0.938 -6.282 1.00 42.54 C ATOM 175 CG LYS A 10 15.914 -0.413 -5.916 1.00 1.21 C ATOM 176 CD LYS A 10 16.246 -0.493 -4.435 1.00 72.43 C ATOM 177 CE LYS A 10 17.166 -1.666 -4.133 1.00 45.15 C ATOM 178 NZ LYS A 10 16.587 -2.959 -4.592 1.00 51.33 N ATOM 0 H LYS A 10 12.957 0.404 -6.722 1.00 22.23 H new ATOM 0 HA LYS A 10 14.855 1.985 -8.101 1.00 62.11 H new ATOM 0 HB2 LYS A 10 16.103 1.697 -6.203 1.00 42.54 H new ATOM 0 HB3 LYS A 10 14.553 1.197 -5.558 1.00 42.54 H new ATOM 0 HG2 LYS A 10 15.207 -1.201 -6.175 1.00 1.21 H new ATOM 0 HG3 LYS A 10 16.816 -0.589 -6.502 1.00 1.21 H new ATOM 0 HD2 LYS A 10 16.721 0.435 -4.117 1.00 72.43 H new ATOM 0 HD3 LYS A 10 15.326 -0.593 -3.860 1.00 72.43 H new ATOM 0 HE2 LYS A 10 18.129 -1.507 -4.619 1.00 45.15 H new ATOM 0 HE3 LYS A 10 17.354 -1.713 -3.060 1.00 45.15 H new ATOM 0 HZ1 LYS A 10 17.237 -3.735 -4.352 1.00 51.33 H new ATOM 0 HZ2 LYS A 10 15.672 -3.116 -4.123 1.00 51.33 H new ATOM 0 HZ3 LYS A 10 16.447 -2.930 -5.622 1.00 51.33 H new ATOM 192 N GLU A 11 14.979 -1.255 -8.588 1.00 31.34 N ATOM 193 CA GLU A 11 15.580 -2.299 -9.409 1.00 21.52 C ATOM 194 C GLU A 11 15.110 -2.191 -10.857 1.00 21.24 C ATOM 195 O GLU A 11 15.799 -2.629 -11.778 1.00 12.51 O ATOM 196 CB GLU A 11 15.233 -3.681 -8.850 1.00 63.35 C ATOM 197 CG GLU A 11 14.075 -4.355 -9.568 1.00 5.41 C ATOM 198 CD GLU A 11 14.515 -5.099 -10.814 1.00 13.30 C ATOM 199 OE1 GLU A 11 15.735 -5.305 -10.982 1.00 20.02 O ATOM 200 OE2 GLU A 11 13.639 -5.474 -11.621 1.00 21.40 O ATOM 0 H GLU A 11 14.188 -1.565 -8.024 1.00 31.34 H new ATOM 0 HA GLU A 11 16.662 -2.167 -9.386 1.00 21.52 H new ATOM 0 HB2 GLU A 11 16.112 -4.322 -8.916 1.00 63.35 H new ATOM 0 HB3 GLU A 11 14.987 -3.585 -7.792 1.00 63.35 H new ATOM 0 HG2 GLU A 11 13.586 -5.052 -8.887 1.00 5.41 H new ATOM 0 HG3 GLU A 11 13.334 -3.603 -9.841 1.00 5.41 H new ATOM 207 N MET A 12 13.932 -1.606 -11.048 1.00 4.10 N ATOM 208 CA MET A 12 13.370 -1.439 -12.383 1.00 62.42 C ATOM 209 C MET A 12 13.938 -0.197 -13.061 1.00 43.32 C ATOM 210 O MET A 12 13.937 -0.092 -14.287 1.00 71.24 O ATOM 211 CB MET A 12 11.845 -1.342 -12.309 1.00 62.23 C ATOM 212 CG MET A 12 11.159 -2.686 -12.125 1.00 11.12 C ATOM 213 SD MET A 12 9.933 -3.021 -13.404 1.00 15.25 S ATOM 214 CE MET A 12 10.983 -3.188 -14.845 1.00 30.35 C ATOM 0 H MET A 12 13.349 -1.240 -10.296 1.00 4.10 H new ATOM 0 HA MET A 12 13.643 -2.312 -12.977 1.00 62.42 H new ATOM 0 HB2 MET A 12 11.570 -0.687 -11.482 1.00 62.23 H new ATOM 0 HB3 MET A 12 11.474 -0.876 -13.222 1.00 62.23 H new ATOM 0 HG2 MET A 12 11.910 -3.476 -12.131 1.00 11.12 H new ATOM 0 HG3 MET A 12 10.676 -2.712 -11.148 1.00 11.12 H new ATOM 0 HE1 MET A 12 10.409 -3.620 -15.665 1.00 30.35 H new ATOM 0 HE2 MET A 12 11.355 -2.207 -15.140 1.00 30.35 H new ATOM 0 HE3 MET A 12 11.825 -3.839 -14.608 1.00 30.35 H new ATOM 224 N MET A 13 14.423 0.742 -12.255 1.00 53.53 N ATOM 225 CA MET A 13 14.995 1.978 -12.779 1.00 34.42 C ATOM 226 C MET A 13 16.462 1.784 -13.148 1.00 72.41 C ATOM 227 O MET A 13 16.944 2.350 -14.128 1.00 40.02 O ATOM 228 CB MET A 13 14.860 3.103 -11.751 1.00 73.12 C ATOM 229 CG MET A 13 15.491 4.412 -12.197 1.00 72.11 C ATOM 230 SD MET A 13 14.784 5.844 -11.361 1.00 15.30 S ATOM 231 CE MET A 13 15.357 5.576 -9.686 1.00 24.13 C ATOM 0 H MET A 13 14.432 0.671 -11.238 1.00 53.53 H new ATOM 0 HA MET A 13 14.445 2.251 -13.680 1.00 34.42 H new ATOM 0 HB2 MET A 13 13.803 3.270 -11.544 1.00 73.12 H new ATOM 0 HB3 MET A 13 15.321 2.787 -10.816 1.00 73.12 H new ATOM 0 HG2 MET A 13 16.564 4.377 -12.006 1.00 72.11 H new ATOM 0 HG3 MET A 13 15.363 4.525 -13.274 1.00 72.11 H new ATOM 0 HE1 MET A 13 15.000 6.383 -9.046 1.00 24.13 H new ATOM 0 HE2 MET A 13 14.974 4.624 -9.318 1.00 24.13 H new ATOM 0 HE3 MET A 13 16.447 5.558 -9.673 1.00 24.13 H new ATOM 241 N GLU A 14 17.166 0.980 -12.356 1.00 54.25 N ATOM 242 CA GLU A 14 18.578 0.714 -12.601 1.00 62.41 C ATOM 243 C GLU A 14 18.754 -0.286 -13.741 1.00 11.40 C ATOM 244 O GLU A 14 19.786 -0.302 -14.411 1.00 73.50 O ATOM 245 CB GLU A 14 19.246 0.179 -11.332 1.00 44.55 C ATOM 246 CG GLU A 14 18.803 -1.224 -10.956 1.00 14.15 C ATOM 247 CD GLU A 14 19.420 -1.702 -9.656 1.00 10.45 C ATOM 248 OE1 GLU A 14 20.154 -0.913 -9.023 1.00 61.44 O ATOM 249 OE2 GLU A 14 19.170 -2.863 -9.271 1.00 13.35 O ATOM 0 H GLU A 14 16.782 0.503 -11.541 1.00 54.25 H new ATOM 0 HA GLU A 14 19.054 1.652 -12.887 1.00 62.41 H new ATOM 0 HB2 GLU A 14 20.327 0.184 -11.471 1.00 44.55 H new ATOM 0 HB3 GLU A 14 19.027 0.854 -10.504 1.00 44.55 H new ATOM 0 HG2 GLU A 14 17.717 -1.247 -10.868 1.00 14.15 H new ATOM 0 HG3 GLU A 14 19.073 -1.913 -11.757 1.00 14.15 H new ATOM 256 N GLU A 15 17.738 -1.117 -13.953 1.00 43.24 N ATOM 257 CA GLU A 15 17.781 -2.120 -15.011 1.00 4.12 C ATOM 258 C GLU A 15 17.470 -1.494 -16.367 1.00 73.13 C ATOM 259 O GLU A 15 17.952 -1.956 -17.401 1.00 54.01 O ATOM 260 CB GLU A 15 16.789 -3.246 -14.716 1.00 73.44 C ATOM 261 CG GLU A 15 15.349 -2.891 -15.048 1.00 30.13 C ATOM 262 CD GLU A 15 14.943 -3.339 -16.438 1.00 73.13 C ATOM 263 OE1 GLU A 15 15.839 -3.686 -17.236 1.00 14.21 O ATOM 264 OE2 GLU A 15 13.728 -3.343 -16.728 1.00 51.03 O ATOM 0 H GLU A 15 16.876 -1.116 -13.407 1.00 43.24 H new ATOM 0 HA GLU A 15 18.789 -2.533 -15.045 1.00 4.12 H new ATOM 0 HB2 GLU A 15 17.077 -4.130 -15.284 1.00 73.44 H new ATOM 0 HB3 GLU A 15 16.855 -3.510 -13.661 1.00 73.44 H new ATOM 0 HG2 GLU A 15 14.687 -3.351 -14.314 1.00 30.13 H new ATOM 0 HG3 GLU A 15 15.216 -1.812 -14.965 1.00 30.13 H new ATOM 271 N ALA A 16 16.660 -0.440 -16.354 1.00 71.52 N ATOM 272 CA ALA A 16 16.285 0.250 -17.582 1.00 35.21 C ATOM 273 C ALA A 16 17.184 1.456 -17.831 1.00 20.24 C ATOM 274 O ALA A 16 17.173 2.037 -18.915 1.00 22.12 O ATOM 275 CB ALA A 16 14.826 0.680 -17.521 1.00 4.12 C ATOM 0 H ALA A 16 16.251 -0.046 -15.507 1.00 71.52 H new ATOM 0 HA ALA A 16 16.414 -0.443 -18.413 1.00 35.21 H new ATOM 0 HB1 ALA A 16 14.559 1.194 -18.444 1.00 4.12 H new ATOM 0 HB2 ALA A 16 14.193 -0.199 -17.399 1.00 4.12 H new ATOM 0 HB3 ALA A 16 14.680 1.353 -16.676 1.00 4.12 H new ATOM 281 N ASN A 17 17.961 1.827 -16.818 1.00 44.15 N ATOM 282 CA ASN A 17 18.866 2.966 -16.928 1.00 24.45 C ATOM 283 C ASN A 17 20.212 2.538 -17.506 1.00 32.52 C ATOM 284 O ASN A 17 21.071 3.371 -17.790 1.00 54.22 O ATOM 285 CB ASN A 17 19.071 3.614 -15.557 1.00 12.20 C ATOM 286 CG ASN A 17 18.072 4.723 -15.287 1.00 74.40 C ATOM 287 OD1 ASN A 17 18.360 5.668 -14.553 1.00 34.11 O ATOM 288 ND2 ASN A 17 16.889 4.611 -15.881 1.00 62.51 N ATOM 0 H ASN A 17 17.982 1.356 -15.913 1.00 44.15 H new ATOM 0 HA ASN A 17 18.415 3.693 -17.604 1.00 24.45 H new ATOM 0 HB2 ASN A 17 18.983 2.853 -14.782 1.00 12.20 H new ATOM 0 HB3 ASN A 17 20.082 4.017 -15.496 1.00 12.20 H new ATOM 0 HD21 ASN A 17 16.176 5.326 -15.736 1.00 62.51 H new ATOM 0 HD22 ASN A 17 16.694 3.810 -16.482 1.00 62.51 H new ATOM 295 N GLY A 18 20.387 1.231 -17.678 1.00 23.33 N ATOM 296 CA GLY A 18 21.630 0.714 -18.222 1.00 13.35 C ATOM 297 C GLY A 18 22.362 -0.183 -17.244 1.00 0.03 C ATOM 298 O GLY A 18 23.573 -0.058 -17.065 1.00 63.34 O ATOM 0 H GLY A 18 19.691 0.521 -17.451 1.00 23.33 H new ATOM 0 HA2 GLY A 18 21.419 0.156 -19.134 1.00 13.35 H new ATOM 0 HA3 GLY A 18 22.276 1.547 -18.500 1.00 13.35 H new ATOM 302 N GLN A 19 21.625 -1.088 -16.608 1.00 24.32 N ATOM 303 CA GLN A 19 22.213 -2.008 -15.641 1.00 30.01 C ATOM 304 C GLN A 19 23.488 -2.636 -16.193 1.00 25.33 C ATOM 305 O GLN A 19 24.360 -3.063 -15.434 1.00 51.24 O ATOM 306 CB GLN A 19 21.210 -3.102 -15.271 1.00 71.24 C ATOM 307 CG GLN A 19 21.863 -4.405 -14.839 1.00 72.34 C ATOM 308 CD GLN A 19 20.938 -5.275 -14.011 1.00 52.01 C ATOM 309 OE1 GLN A 19 21.039 -5.317 -12.785 1.00 25.34 O ATOM 310 NE2 GLN A 19 20.028 -5.975 -14.678 1.00 52.03 N ATOM 0 H GLN A 19 20.621 -1.204 -16.745 1.00 24.32 H new ATOM 0 HA GLN A 19 22.468 -1.441 -14.746 1.00 30.01 H new ATOM 0 HB2 GLN A 19 20.572 -2.740 -14.465 1.00 71.24 H new ATOM 0 HB3 GLN A 19 20.564 -3.295 -16.127 1.00 71.24 H new ATOM 0 HG2 GLN A 19 22.181 -4.958 -15.723 1.00 72.34 H new ATOM 0 HG3 GLN A 19 22.760 -4.183 -14.262 1.00 72.34 H new ATOM 0 HE21 GLN A 19 19.979 -5.910 -15.695 1.00 52.03 H new ATOM 0 HE22 GLN A 19 19.377 -6.577 -14.174 1.00 52.03 H new ATOM 319 N ILE A 20 23.591 -2.690 -17.516 1.00 72.13 N ATOM 320 CA ILE A 20 24.760 -3.266 -18.169 1.00 3.32 C ATOM 321 C ILE A 20 25.493 -2.222 -19.004 1.00 41.44 C ATOM 322 O ILE A 20 26.626 -2.439 -19.433 1.00 51.34 O ATOM 323 CB ILE A 20 24.374 -4.451 -19.073 1.00 22.45 C ATOM 324 CG1 ILE A 20 23.095 -5.117 -18.560 1.00 2.54 C ATOM 325 CG2 ILE A 20 25.512 -5.459 -19.139 1.00 31.32 C ATOM 326 CD1 ILE A 20 21.829 -4.486 -19.097 1.00 23.25 C ATOM 0 H ILE A 20 22.879 -2.342 -18.158 1.00 72.13 H new ATOM 0 HA ILE A 20 25.419 -3.623 -17.378 1.00 3.32 H new ATOM 0 HB ILE A 20 24.187 -4.076 -20.079 1.00 22.45 H new ATOM 0 HG12 ILE A 20 23.110 -6.172 -18.833 1.00 2.54 H new ATOM 0 HG13 ILE A 20 23.082 -5.070 -17.471 1.00 2.54 H new ATOM 0 HG21 ILE A 20 25.224 -6.291 -19.782 1.00 31.32 H new ATOM 0 HG22 ILE A 20 26.401 -4.977 -19.545 1.00 31.32 H new ATOM 0 HG23 ILE A 20 25.727 -5.832 -18.137 1.00 31.32 H new ATOM 0 HD11 ILE A 20 20.962 -5.008 -18.692 1.00 23.25 H new ATOM 0 HD12 ILE A 20 21.792 -3.437 -18.802 1.00 23.25 H new ATOM 0 HD13 ILE A 20 21.820 -4.557 -20.185 1.00 23.25 H new ATOM 338 N ALA A 21 24.839 -1.087 -19.230 1.00 40.02 N ATOM 339 CA ALA A 21 25.430 -0.007 -20.011 1.00 74.10 C ATOM 340 C ALA A 21 25.804 1.173 -19.121 1.00 22.14 C ATOM 341 O ALA A 21 25.340 1.298 -17.987 1.00 53.44 O ATOM 342 CB ALA A 21 24.471 0.438 -21.105 1.00 51.43 C ATOM 0 H ALA A 21 23.900 -0.892 -18.883 1.00 40.02 H new ATOM 0 HA ALA A 21 26.343 -0.383 -20.473 1.00 74.10 H new ATOM 0 HB1 ALA A 21 24.925 1.245 -21.681 1.00 51.43 H new ATOM 0 HB2 ALA A 21 24.257 -0.403 -21.765 1.00 51.43 H new ATOM 0 HB3 ALA A 21 23.543 0.791 -20.654 1.00 51.43 H new ATOM 348 N PRO A 22 26.665 2.059 -19.643 1.00 11.34 N ATOM 349 CA PRO A 22 27.121 3.245 -18.911 1.00 70.02 C ATOM 350 C PRO A 22 26.013 4.278 -18.733 1.00 23.21 C ATOM 351 O PRO A 22 26.205 5.298 -18.072 1.00 73.11 O ATOM 352 CB PRO A 22 28.235 3.804 -19.800 1.00 71.52 C ATOM 353 CG PRO A 22 27.906 3.317 -21.170 1.00 2.55 C ATOM 354 CD PRO A 22 27.259 1.973 -20.987 1.00 73.43 C ATOM 0 HA PRO A 22 27.446 3.000 -17.900 1.00 70.02 H new ATOM 0 HB2 PRO A 22 28.262 4.893 -19.763 1.00 71.52 H new ATOM 0 HB3 PRO A 22 29.214 3.449 -19.478 1.00 71.52 H new ATOM 0 HG2 PRO A 22 27.234 4.008 -21.679 1.00 2.55 H new ATOM 0 HG3 PRO A 22 28.804 3.238 -21.782 1.00 2.55 H new ATOM 0 HD2 PRO A 22 26.503 1.784 -21.749 1.00 73.43 H new ATOM 0 HD3 PRO A 22 27.987 1.164 -21.053 1.00 73.43 H new ATOM 362 N GLU A 23 24.855 4.005 -19.326 1.00 43.43 N ATOM 363 CA GLU A 23 23.718 4.913 -19.232 1.00 74.43 C ATOM 364 C GLU A 23 23.353 5.179 -17.775 1.00 32.54 C ATOM 365 O GLU A 23 22.920 6.275 -17.422 1.00 72.33 O ATOM 366 CB GLU A 23 22.511 4.332 -19.974 1.00 4.15 C ATOM 367 CG GLU A 23 22.508 4.636 -21.462 1.00 53.42 C ATOM 368 CD GLU A 23 21.715 5.884 -21.801 1.00 35.43 C ATOM 369 OE1 GLU A 23 20.468 5.816 -21.790 1.00 72.44 O ATOM 370 OE2 GLU A 23 22.342 6.928 -22.076 1.00 14.22 O ATOM 0 H GLU A 23 24.680 3.164 -19.876 1.00 43.43 H new ATOM 0 HA GLU A 23 24.001 5.858 -19.696 1.00 74.43 H new ATOM 0 HB2 GLU A 23 22.494 3.251 -19.832 1.00 4.15 H new ATOM 0 HB3 GLU A 23 21.597 4.726 -19.529 1.00 4.15 H new ATOM 0 HG2 GLU A 23 23.535 4.758 -21.806 1.00 53.42 H new ATOM 0 HG3 GLU A 23 22.090 3.786 -22.002 1.00 53.42 H new ATOM 377 N ASN A 24 23.531 4.166 -16.932 1.00 50.20 N ATOM 378 CA ASN A 24 23.220 4.289 -15.513 1.00 12.45 C ATOM 379 C ASN A 24 23.858 5.543 -14.923 1.00 1.25 C ATOM 380 O ASN A 24 25.062 5.580 -14.670 1.00 34.31 O ATOM 381 CB ASN A 24 23.703 3.052 -14.754 1.00 24.12 C ATOM 382 CG ASN A 24 22.609 2.017 -14.579 1.00 21.24 C ATOM 383 OD1 ASN A 24 22.831 0.823 -14.781 1.00 34.34 O ATOM 384 ND2 ASN A 24 21.420 2.471 -14.201 1.00 52.41 N ATOM 0 H ASN A 24 23.889 3.251 -17.208 1.00 50.20 H new ATOM 0 HA ASN A 24 22.138 4.370 -15.410 1.00 12.45 H new ATOM 0 HB2 ASN A 24 24.540 2.605 -15.290 1.00 24.12 H new ATOM 0 HB3 ASN A 24 24.075 3.352 -13.775 1.00 24.12 H new ATOM 0 HD21 ASN A 24 20.645 1.821 -14.067 1.00 52.41 H new ATOM 0 HD22 ASN A 24 21.281 3.469 -14.045 1.00 52.41 H new