USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=2 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=-0.00337 X(o=-0.0034,f=-0.12) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -150:sc= -0.176 (180deg=-1.16) USER MOD Single : A 17 ASN : amide:sc= -1.02 K(o=-1,f=-0.37) USER MOD Single : A 19 GLN : amide:sc= -1.64 X(o=-1.6,f=-1.9) USER MOD Single : A 24 ASN : amide:sc= -2.16 K(o=-2.2,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.326 0.188 -0.076 1.00 51.13 N ATOM 2 CA LYS A 1 2.078 0.031 -1.315 1.00 60.05 C ATOM 3 C LYS A 1 3.081 1.167 -1.491 1.00 22.42 C ATOM 4 O LYS A 1 2.801 2.158 -2.165 1.00 73.42 O ATOM 5 CB LYS A 1 1.125 -0.011 -2.512 1.00 64.55 C ATOM 6 CG LYS A 1 0.849 -1.416 -3.020 1.00 35.11 C ATOM 7 CD LYS A 1 0.956 -1.493 -4.534 1.00 33.44 C ATOM 8 CE LYS A 1 0.023 -0.500 -5.210 1.00 5.12 C ATOM 9 NZ LYS A 1 -0.040 -0.712 -6.682 1.00 63.34 N ATOM 0 H1 LYS A 1 0.650 -0.596 0.022 1.00 51.13 H new ATOM 0 H2 LYS A 1 1.982 0.183 0.731 1.00 51.13 H new ATOM 0 H3 LYS A 1 0.809 1.090 -0.096 1.00 51.13 H new ATOM 0 HA LYS A 1 2.626 -0.909 -1.261 1.00 60.05 H new ATOM 0 HB2 LYS A 1 0.181 0.457 -2.231 1.00 64.55 H new ATOM 0 HB3 LYS A 1 1.547 0.583 -3.323 1.00 64.55 H new ATOM 0 HG2 LYS A 1 1.556 -2.112 -2.569 1.00 35.11 H new ATOM 0 HG3 LYS A 1 -0.148 -1.727 -2.709 1.00 35.11 H new ATOM 0 HD2 LYS A 1 1.984 -1.293 -4.838 1.00 33.44 H new ATOM 0 HD3 LYS A 1 0.716 -2.503 -4.866 1.00 33.44 H new ATOM 0 HE2 LYS A 1 -0.977 -0.595 -4.786 1.00 5.12 H new ATOM 0 HE3 LYS A 1 0.362 0.515 -5.003 1.00 5.12 H new ATOM 0 HZ1 LYS A 1 -0.686 -0.016 -7.106 1.00 63.34 H new ATOM 0 HZ2 LYS A 1 0.910 -0.597 -7.090 1.00 63.34 H new ATOM 0 HZ3 LYS A 1 -0.388 -1.672 -6.880 1.00 63.34 H new ATOM 23 N VAL A 2 4.252 1.015 -0.881 1.00 4.14 N ATOM 24 CA VAL A 2 5.298 2.027 -0.972 1.00 24.34 C ATOM 25 C VAL A 2 6.677 1.412 -0.761 1.00 65.24 C ATOM 26 O VAL A 2 7.641 1.778 -1.433 1.00 1.44 O ATOM 27 CB VAL A 2 5.086 3.149 0.062 1.00 34.41 C ATOM 28 CG1 VAL A 2 6.308 4.052 0.129 1.00 34.11 C ATOM 29 CG2 VAL A 2 3.837 3.951 -0.272 1.00 61.33 C ATOM 0 H VAL A 2 4.500 0.201 -0.319 1.00 4.14 H new ATOM 0 HA VAL A 2 5.241 2.451 -1.974 1.00 24.34 H new ATOM 0 HB VAL A 2 4.947 2.694 1.043 1.00 34.41 H new ATOM 0 HG11 VAL A 2 6.139 4.838 0.865 1.00 34.11 H new ATOM 0 HG12 VAL A 2 7.179 3.464 0.419 1.00 34.11 H new ATOM 0 HG13 VAL A 2 6.483 4.501 -0.849 1.00 34.11 H new ATOM 0 HG21 VAL A 2 3.702 4.739 0.468 1.00 61.33 H new ATOM 0 HG22 VAL A 2 3.944 4.396 -1.261 1.00 61.33 H new ATOM 0 HG23 VAL A 2 2.969 3.292 -0.263 1.00 61.33 H new ATOM 39 N GLY A 3 6.764 0.473 0.176 1.00 23.21 N ATOM 40 CA GLY A 3 8.030 -0.179 0.458 1.00 12.03 C ATOM 41 C GLY A 3 8.449 -1.132 -0.643 1.00 63.11 C ATOM 42 O GLY A 3 9.591 -1.591 -0.676 1.00 5.33 O ATOM 0 H GLY A 3 5.981 0.152 0.745 1.00 23.21 H new ATOM 0 HA2 GLY A 3 8.803 0.578 0.593 1.00 12.03 H new ATOM 0 HA3 GLY A 3 7.952 -0.726 1.398 1.00 12.03 H new ATOM 46 N PHE A 4 7.523 -1.433 -1.548 1.00 4.04 N ATOM 47 CA PHE A 4 7.802 -2.340 -2.655 1.00 23.34 C ATOM 48 C PHE A 4 8.446 -1.595 -3.820 1.00 5.12 C ATOM 49 O PHE A 4 9.387 -2.088 -4.443 1.00 11.11 O ATOM 50 CB PHE A 4 6.514 -3.022 -3.120 1.00 51.23 C ATOM 51 CG PHE A 4 5.586 -3.381 -1.996 1.00 34.24 C ATOM 52 CD1 PHE A 4 4.767 -2.422 -1.421 1.00 45.54 C ATOM 53 CD2 PHE A 4 5.531 -4.679 -1.513 1.00 15.21 C ATOM 54 CE1 PHE A 4 3.913 -2.750 -0.386 1.00 0.41 C ATOM 55 CE2 PHE A 4 4.678 -5.013 -0.478 1.00 14.12 C ATOM 56 CZ PHE A 4 3.867 -4.047 0.086 1.00 61.03 C ATOM 0 H PHE A 4 6.573 -1.062 -1.536 1.00 4.04 H new ATOM 0 HA PHE A 4 8.500 -3.099 -2.303 1.00 23.34 H new ATOM 0 HB2 PHE A 4 5.993 -2.362 -3.814 1.00 51.23 H new ATOM 0 HB3 PHE A 4 6.770 -3.926 -3.672 1.00 51.23 H new ATOM 0 HD1 PHE A 4 4.797 -1.406 -1.787 1.00 45.54 H new ATOM 0 HD2 PHE A 4 6.162 -5.438 -1.951 1.00 15.21 H new ATOM 0 HE1 PHE A 4 3.281 -1.992 0.054 1.00 0.41 H new ATOM 0 HE2 PHE A 4 4.645 -6.028 -0.111 1.00 14.12 H new ATOM 0 HZ PHE A 4 3.199 -4.306 0.894 1.00 61.03 H new ATOM 66 N PHE A 5 7.933 -0.404 -4.109 1.00 12.23 N ATOM 67 CA PHE A 5 8.456 0.410 -5.200 1.00 0.12 C ATOM 68 C PHE A 5 9.872 0.889 -4.891 1.00 35.22 C ATOM 69 O PHE A 5 10.701 1.033 -5.789 1.00 52.24 O ATOM 70 CB PHE A 5 7.543 1.612 -5.451 1.00 73.43 C ATOM 71 CG PHE A 5 6.093 1.244 -5.587 1.00 53.25 C ATOM 72 CD1 PHE A 5 5.314 1.016 -4.465 1.00 13.14 C ATOM 73 CD2 PHE A 5 5.509 1.126 -6.839 1.00 13.55 C ATOM 74 CE1 PHE A 5 3.979 0.678 -4.586 1.00 50.33 C ATOM 75 CE2 PHE A 5 4.175 0.789 -6.966 1.00 55.44 C ATOM 76 CZ PHE A 5 3.409 0.564 -5.839 1.00 60.20 C ATOM 0 H PHE A 5 7.155 0.019 -3.603 1.00 12.23 H new ATOM 0 HA PHE A 5 8.488 -0.208 -6.098 1.00 0.12 H new ATOM 0 HB2 PHE A 5 7.655 2.321 -4.630 1.00 73.43 H new ATOM 0 HB3 PHE A 5 7.867 2.121 -6.358 1.00 73.43 H new ATOM 0 HD1 PHE A 5 5.755 1.103 -3.483 1.00 13.14 H new ATOM 0 HD2 PHE A 5 6.103 1.299 -7.724 1.00 13.55 H new ATOM 0 HE1 PHE A 5 3.383 0.503 -3.703 1.00 50.33 H new ATOM 0 HE2 PHE A 5 3.731 0.702 -7.947 1.00 55.44 H new ATOM 0 HZ PHE A 5 2.367 0.299 -5.937 1.00 60.20 H new ATOM 86 N LYS A 6 10.141 1.134 -3.613 1.00 51.21 N ATOM 87 CA LYS A 6 11.455 1.596 -3.183 1.00 2.13 C ATOM 88 C LYS A 6 12.551 0.656 -3.676 1.00 53.42 C ATOM 89 O LYS A 6 13.662 1.090 -3.982 1.00 74.42 O ATOM 90 CB LYS A 6 11.507 1.701 -1.657 1.00 23.32 C ATOM 91 CG LYS A 6 11.535 3.131 -1.146 1.00 25.33 C ATOM 92 CD LYS A 6 10.336 3.431 -0.263 1.00 30.04 C ATOM 93 CE LYS A 6 10.646 4.527 0.745 1.00 3.02 C ATOM 94 NZ LYS A 6 11.129 3.970 2.039 1.00 4.21 N ATOM 0 H LYS A 6 9.466 1.020 -2.857 1.00 51.21 H new ATOM 0 HA LYS A 6 11.625 2.582 -3.615 1.00 2.13 H new ATOM 0 HB2 LYS A 6 10.640 1.191 -1.236 1.00 23.32 H new ATOM 0 HB3 LYS A 6 12.392 1.177 -1.295 1.00 23.32 H new ATOM 0 HG2 LYS A 6 12.453 3.299 -0.584 1.00 25.33 H new ATOM 0 HG3 LYS A 6 11.548 3.820 -1.991 1.00 25.33 H new ATOM 0 HD2 LYS A 6 9.493 3.734 -0.884 1.00 30.04 H new ATOM 0 HD3 LYS A 6 10.035 2.525 0.264 1.00 30.04 H new ATOM 0 HE2 LYS A 6 11.401 5.196 0.333 1.00 3.02 H new ATOM 0 HE3 LYS A 6 9.751 5.125 0.918 1.00 3.02 H new ATOM 0 HZ1 LYS A 6 11.329 4.748 2.699 1.00 4.21 H new ATOM 0 HZ2 LYS A 6 10.398 3.351 2.445 1.00 4.21 H new ATOM 0 HZ3 LYS A 6 11.997 3.421 1.878 1.00 4.21 H new ATOM 108 N ARG A 7 12.230 -0.631 -3.752 1.00 73.02 N ATOM 109 CA ARG A 7 13.187 -1.631 -4.209 1.00 32.41 C ATOM 110 C ARG A 7 12.813 -2.149 -5.595 1.00 34.03 C ATOM 111 O ARG A 7 13.648 -2.710 -6.304 1.00 14.40 O ATOM 112 CB ARG A 7 13.252 -2.795 -3.218 1.00 61.44 C ATOM 113 CG ARG A 7 14.432 -2.717 -2.264 1.00 22.33 C ATOM 114 CD ARG A 7 14.187 -1.703 -1.157 1.00 64.42 C ATOM 115 NE ARG A 7 14.257 -2.312 0.168 1.00 24.34 N ATOM 116 CZ ARG A 7 14.130 -1.627 1.299 1.00 32.34 C ATOM 117 NH1 ARG A 7 13.926 -0.318 1.266 1.00 44.42 N ATOM 118 NH2 ARG A 7 14.205 -2.253 2.467 1.00 2.33 N ATOM 0 H ARG A 7 11.315 -1.006 -3.503 1.00 73.02 H new ATOM 0 HA ARG A 7 14.167 -1.158 -4.270 1.00 32.41 H new ATOM 0 HB2 ARG A 7 12.329 -2.820 -2.639 1.00 61.44 H new ATOM 0 HB3 ARG A 7 13.306 -3.731 -3.773 1.00 61.44 H new ATOM 0 HG2 ARG A 7 14.613 -3.699 -1.826 1.00 22.33 H new ATOM 0 HG3 ARG A 7 15.331 -2.444 -2.817 1.00 22.33 H new ATOM 0 HD2 ARG A 7 14.925 -0.904 -1.228 1.00 64.42 H new ATOM 0 HD3 ARG A 7 13.207 -1.246 -1.295 1.00 64.42 H new ATOM 0 HE ARG A 7 14.412 -3.318 0.229 1.00 24.34 H new ATOM 0 HH11 ARG A 7 13.866 0.166 0.370 1.00 44.42 H new ATOM 0 HH12 ARG A 7 13.829 0.205 2.136 1.00 44.42 H new ATOM 0 HH21 ARG A 7 14.360 -3.261 2.497 1.00 2.33 H new ATOM 0 HH22 ARG A 7 14.107 -1.726 3.335 1.00 2.33 H new ATOM 132 N GLN A 8 11.553 -1.957 -5.972 1.00 73.20 N ATOM 133 CA GLN A 8 11.068 -2.406 -7.272 1.00 64.11 C ATOM 134 C GLN A 8 11.266 -1.325 -8.329 1.00 52.15 C ATOM 135 O GLN A 8 11.745 -1.599 -9.430 1.00 74.12 O ATOM 136 CB GLN A 8 9.590 -2.787 -7.185 1.00 74.12 C ATOM 137 CG GLN A 8 9.342 -4.106 -6.470 1.00 40.33 C ATOM 138 CD GLN A 8 9.198 -5.271 -7.429 1.00 21.32 C ATOM 139 OE1 GLN A 8 8.364 -5.246 -8.334 1.00 72.11 O ATOM 140 NE2 GLN A 8 10.013 -6.302 -7.235 1.00 12.31 N ATOM 0 H GLN A 8 10.850 -1.494 -5.396 1.00 73.20 H new ATOM 0 HA GLN A 8 11.645 -3.284 -7.564 1.00 64.11 H new ATOM 0 HB2 GLN A 8 9.049 -1.995 -6.667 1.00 74.12 H new ATOM 0 HB3 GLN A 8 9.179 -2.847 -8.193 1.00 74.12 H new ATOM 0 HG2 GLN A 8 10.166 -4.304 -5.785 1.00 40.33 H new ATOM 0 HG3 GLN A 8 8.438 -4.023 -5.866 1.00 40.33 H new ATOM 0 HE21 GLN A 8 10.690 -6.281 -6.472 1.00 12.31 H new ATOM 0 HE22 GLN A 8 9.962 -7.115 -7.849 1.00 12.31 H new ATOM 149 N TYR A 9 10.894 -0.096 -7.988 1.00 72.25 N ATOM 150 CA TYR A 9 11.027 1.026 -8.910 1.00 3.24 C ATOM 151 C TYR A 9 12.494 1.297 -9.229 1.00 63.15 C ATOM 152 O TYR A 9 12.856 1.549 -10.379 1.00 54.01 O ATOM 153 CB TYR A 9 10.384 2.280 -8.315 1.00 54.15 C ATOM 154 CG TYR A 9 10.454 3.486 -9.225 1.00 75.32 C ATOM 155 CD1 TYR A 9 11.660 4.134 -9.460 1.00 11.32 C ATOM 156 CD2 TYR A 9 9.314 3.977 -9.849 1.00 73.15 C ATOM 157 CE1 TYR A 9 11.729 5.237 -10.290 1.00 33.44 C ATOM 158 CE2 TYR A 9 9.373 5.078 -10.682 1.00 63.40 C ATOM 159 CZ TYR A 9 10.583 5.704 -10.899 1.00 11.12 C ATOM 160 OH TYR A 9 10.646 6.802 -11.726 1.00 62.23 O ATOM 0 H TYR A 9 10.498 0.148 -7.080 1.00 72.25 H new ATOM 0 HA TYR A 9 10.514 0.766 -9.836 1.00 3.24 H new ATOM 0 HB2 TYR A 9 9.340 2.069 -8.085 1.00 54.15 H new ATOM 0 HB3 TYR A 9 10.876 2.518 -7.372 1.00 54.15 H new ATOM 0 HD1 TYR A 9 12.559 3.770 -8.986 1.00 11.32 H new ATOM 0 HD2 TYR A 9 8.365 3.490 -9.680 1.00 73.15 H new ATOM 0 HE1 TYR A 9 12.675 5.730 -10.461 1.00 33.44 H new ATOM 0 HE2 TYR A 9 8.477 5.446 -11.160 1.00 63.40 H new ATOM 0 HH TYR A 9 9.752 7.000 -12.075 1.00 62.23 H new ATOM 170 N LYS A 10 13.337 1.242 -8.203 1.00 54.03 N ATOM 171 CA LYS A 10 14.765 1.479 -8.372 1.00 63.20 C ATOM 172 C LYS A 10 15.412 0.355 -9.175 1.00 21.52 C ATOM 173 O LYS A 10 16.390 0.573 -9.889 1.00 10.42 O ATOM 174 CB LYS A 10 15.447 1.603 -7.008 1.00 3.14 C ATOM 175 CG LYS A 10 15.816 0.266 -6.388 1.00 11.41 C ATOM 176 CD LYS A 10 16.294 0.429 -4.955 1.00 4.11 C ATOM 177 CE LYS A 10 17.809 0.553 -4.883 1.00 73.54 C ATOM 178 NZ LYS A 10 18.232 1.715 -4.055 1.00 50.41 N ATOM 0 H LYS A 10 13.055 1.035 -7.245 1.00 54.03 H new ATOM 0 HA LYS A 10 14.890 2.412 -8.921 1.00 63.20 H new ATOM 0 HB2 LYS A 10 16.349 2.205 -7.116 1.00 3.14 H new ATOM 0 HB3 LYS A 10 14.785 2.139 -6.328 1.00 3.14 H new ATOM 0 HG2 LYS A 10 14.952 -0.398 -6.411 1.00 11.41 H new ATOM 0 HG3 LYS A 10 16.598 -0.208 -6.982 1.00 11.41 H new ATOM 0 HD2 LYS A 10 15.834 1.314 -4.515 1.00 4.11 H new ATOM 0 HD3 LYS A 10 15.969 -0.426 -4.363 1.00 4.11 H new ATOM 0 HE2 LYS A 10 18.229 -0.362 -4.465 1.00 73.54 H new ATOM 0 HE3 LYS A 10 18.213 0.659 -5.890 1.00 73.54 H new ATOM 0 HZ1 LYS A 10 19.271 1.765 -4.031 1.00 50.41 H new ATOM 0 HZ2 LYS A 10 17.853 2.591 -4.467 1.00 50.41 H new ATOM 0 HZ3 LYS A 10 17.868 1.602 -3.087 1.00 50.41 H new ATOM 192 N GLU A 11 14.858 -0.848 -9.053 1.00 42.11 N ATOM 193 CA GLU A 11 15.382 -2.005 -9.769 1.00 21.43 C ATOM 194 C GLU A 11 14.944 -1.985 -11.230 1.00 71.53 C ATOM 195 O GLU A 11 15.700 -2.371 -12.121 1.00 63.11 O ATOM 196 CB GLU A 11 14.913 -3.300 -9.102 1.00 21.21 C ATOM 197 CG GLU A 11 15.873 -3.824 -8.047 1.00 64.24 C ATOM 198 CD GLU A 11 15.486 -5.198 -7.536 1.00 73.35 C ATOM 199 OE1 GLU A 11 14.510 -5.774 -8.062 1.00 43.11 O ATOM 200 OE2 GLU A 11 16.159 -5.698 -6.611 1.00 13.14 O ATOM 0 H GLU A 11 14.048 -1.046 -8.466 1.00 42.11 H new ATOM 0 HA GLU A 11 16.470 -1.960 -9.734 1.00 21.43 H new ATOM 0 HB2 GLU A 11 13.939 -3.130 -8.643 1.00 21.21 H new ATOM 0 HB3 GLU A 11 14.775 -4.064 -9.867 1.00 21.21 H new ATOM 0 HG2 GLU A 11 16.879 -3.866 -8.465 1.00 64.24 H new ATOM 0 HG3 GLU A 11 15.905 -3.125 -7.211 1.00 64.24 H new ATOM 207 N MET A 12 13.717 -1.534 -11.468 1.00 12.31 N ATOM 208 CA MET A 12 13.178 -1.463 -12.821 1.00 53.20 C ATOM 209 C MET A 12 13.746 -0.262 -13.570 1.00 40.15 C ATOM 210 O MET A 12 13.734 -0.224 -14.800 1.00 40.04 O ATOM 211 CB MET A 12 11.651 -1.378 -12.781 1.00 13.32 C ATOM 212 CG MET A 12 11.125 0.043 -12.652 1.00 35.44 C ATOM 213 SD MET A 12 10.661 0.759 -14.240 1.00 62.21 S ATOM 214 CE MET A 12 9.575 2.081 -13.711 1.00 43.53 C ATOM 0 H MET A 12 13.077 -1.212 -10.742 1.00 12.31 H new ATOM 0 HA MET A 12 13.470 -2.370 -13.350 1.00 53.20 H new ATOM 0 HB2 MET A 12 11.246 -1.826 -13.689 1.00 13.32 H new ATOM 0 HB3 MET A 12 11.284 -1.970 -11.943 1.00 13.32 H new ATOM 0 HG2 MET A 12 10.260 0.047 -11.989 1.00 35.44 H new ATOM 0 HG3 MET A 12 11.887 0.667 -12.185 1.00 35.44 H new ATOM 0 HE1 MET A 12 9.205 2.619 -14.584 1.00 43.53 H new ATOM 0 HE2 MET A 12 8.733 1.662 -13.159 1.00 43.53 H new ATOM 0 HE3 MET A 12 10.125 2.768 -13.067 1.00 43.53 H new ATOM 224 N MET A 13 14.243 0.717 -12.821 1.00 34.20 N ATOM 225 CA MET A 13 14.816 1.918 -13.416 1.00 1.52 C ATOM 226 C MET A 13 16.280 1.698 -13.784 1.00 31.45 C ATOM 227 O MET A 13 16.754 2.195 -14.804 1.00 40.12 O ATOM 228 CB MET A 13 14.693 3.099 -12.451 1.00 41.40 C ATOM 229 CG MET A 13 15.449 4.337 -12.906 1.00 42.11 C ATOM 230 SD MET A 13 17.073 4.481 -12.136 1.00 2.20 S ATOM 231 CE MET A 13 16.615 4.692 -10.417 1.00 65.42 C ATOM 0 H MET A 13 14.260 0.702 -11.801 1.00 34.20 H new ATOM 0 HA MET A 13 14.261 2.142 -14.327 1.00 1.52 H new ATOM 0 HB2 MET A 13 13.639 3.351 -12.330 1.00 41.40 H new ATOM 0 HB3 MET A 13 15.063 2.797 -11.471 1.00 41.40 H new ATOM 0 HG2 MET A 13 15.566 4.309 -13.989 1.00 42.11 H new ATOM 0 HG3 MET A 13 14.860 5.224 -12.672 1.00 42.11 H new ATOM 0 HE1 MET A 13 17.368 5.296 -9.911 1.00 65.42 H new ATOM 0 HE2 MET A 13 15.648 5.192 -10.357 1.00 65.42 H new ATOM 0 HE3 MET A 13 16.550 3.716 -9.935 1.00 65.42 H new ATOM 241 N GLU A 14 16.990 0.949 -12.945 1.00 72.01 N ATOM 242 CA GLU A 14 18.400 0.664 -13.183 1.00 50.31 C ATOM 243 C GLU A 14 18.567 -0.361 -14.301 1.00 31.55 C ATOM 244 O GLU A 14 19.574 -0.366 -15.007 1.00 4.30 O ATOM 245 CB GLU A 14 19.063 0.152 -11.903 1.00 0.33 C ATOM 246 CG GLU A 14 18.632 -1.252 -11.513 1.00 55.53 C ATOM 247 CD GLU A 14 19.340 -1.756 -10.271 1.00 71.11 C ATOM 248 OE1 GLU A 14 19.509 -0.964 -9.321 1.00 34.24 O ATOM 249 OE2 GLU A 14 19.725 -2.944 -10.250 1.00 3.10 O ATOM 0 H GLU A 14 16.612 0.529 -12.096 1.00 72.01 H new ATOM 0 HA GLU A 14 18.885 1.591 -13.489 1.00 50.31 H new ATOM 0 HB2 GLU A 14 20.145 0.168 -12.033 1.00 0.33 H new ATOM 0 HB3 GLU A 14 18.830 0.834 -11.086 1.00 0.33 H new ATOM 0 HG2 GLU A 14 17.555 -1.263 -11.343 1.00 55.53 H new ATOM 0 HG3 GLU A 14 18.831 -1.932 -12.341 1.00 55.53 H new ATOM 256 N GLU A 15 17.571 -1.229 -14.453 1.00 25.43 N ATOM 257 CA GLU A 15 17.609 -2.261 -15.483 1.00 11.31 C ATOM 258 C GLU A 15 17.309 -1.668 -16.857 1.00 32.41 C ATOM 259 O GLU A 15 17.831 -2.130 -17.871 1.00 4.11 O ATOM 260 CB GLU A 15 16.604 -3.369 -15.163 1.00 21.32 C ATOM 261 CG GLU A 15 15.157 -2.958 -15.372 1.00 55.22 C ATOM 262 CD GLU A 15 14.187 -4.102 -15.149 1.00 14.22 C ATOM 263 OE1 GLU A 15 14.617 -5.149 -14.621 1.00 13.21 O ATOM 264 OE2 GLU A 15 12.998 -3.951 -15.502 1.00 5.43 O ATOM 0 H GLU A 15 16.729 -1.238 -13.877 1.00 25.43 H new ATOM 0 HA GLU A 15 18.613 -2.685 -15.500 1.00 11.31 H new ATOM 0 HB2 GLU A 15 16.820 -4.236 -15.788 1.00 21.32 H new ATOM 0 HB3 GLU A 15 16.738 -3.681 -14.127 1.00 21.32 H new ATOM 0 HG2 GLU A 15 14.913 -2.142 -14.692 1.00 55.22 H new ATOM 0 HG3 GLU A 15 15.035 -2.575 -16.385 1.00 55.22 H new ATOM 271 N ALA A 16 16.463 -0.644 -16.881 1.00 51.30 N ATOM 272 CA ALA A 16 16.094 0.013 -18.129 1.00 31.01 C ATOM 273 C ALA A 16 16.986 1.220 -18.399 1.00 12.13 C ATOM 274 O ALA A 16 16.945 1.804 -19.481 1.00 25.31 O ATOM 275 CB ALA A 16 14.632 0.432 -18.092 1.00 52.33 C ATOM 0 H ALA A 16 16.020 -0.251 -16.050 1.00 51.30 H new ATOM 0 HA ALA A 16 16.236 -0.699 -18.942 1.00 31.01 H new ATOM 0 HB1 ALA A 16 14.370 0.921 -19.030 1.00 52.33 H new ATOM 0 HB2 ALA A 16 14.005 -0.449 -17.954 1.00 52.33 H new ATOM 0 HB3 ALA A 16 14.473 1.124 -17.265 1.00 52.33 H new ATOM 281 N ASN A 17 17.790 1.589 -17.407 1.00 50.30 N ATOM 282 CA ASN A 17 18.691 2.728 -17.538 1.00 2.54 C ATOM 283 C ASN A 17 20.000 2.313 -18.204 1.00 15.53 C ATOM 284 O ASN A 17 20.804 3.158 -18.596 1.00 32.23 O ATOM 285 CB ASN A 17 18.977 3.340 -16.164 1.00 75.43 C ATOM 286 CG ASN A 17 18.098 4.540 -15.872 1.00 14.41 C ATOM 287 OD1 ASN A 17 18.507 5.469 -15.175 1.00 24.43 O ATOM 288 ND2 ASN A 17 16.881 4.527 -16.405 1.00 44.01 N ATOM 0 H ASN A 17 17.836 1.116 -16.504 1.00 50.30 H new ATOM 0 HA ASN A 17 18.204 3.474 -18.167 1.00 2.54 H new ATOM 0 HB2 ASN A 17 18.823 2.584 -15.394 1.00 75.43 H new ATOM 0 HB3 ASN A 17 20.024 3.639 -16.113 1.00 75.43 H new ATOM 0 HD21 ASN A 17 16.245 5.308 -16.243 1.00 44.01 H new ATOM 0 HD22 ASN A 17 16.583 3.736 -16.977 1.00 44.01 H new ATOM 295 N GLY A 18 20.205 1.006 -18.329 1.00 20.32 N ATOM 296 CA GLY A 18 21.417 0.501 -18.948 1.00 55.12 C ATOM 297 C GLY A 18 22.229 -0.369 -18.009 1.00 55.04 C ATOM 298 O GLY A 18 23.453 -0.258 -17.954 1.00 51.21 O ATOM 0 H GLY A 18 19.554 0.287 -18.013 1.00 20.32 H new ATOM 0 HA2 GLY A 18 21.155 -0.074 -19.836 1.00 55.12 H new ATOM 0 HA3 GLY A 18 22.028 1.340 -19.281 1.00 55.12 H new ATOM 302 N GLN A 19 21.545 -1.236 -17.269 1.00 3.22 N ATOM 303 CA GLN A 19 22.212 -2.126 -16.326 1.00 71.20 C ATOM 304 C GLN A 19 23.411 -2.808 -16.976 1.00 61.43 C ATOM 305 O GLN A 19 24.354 -3.210 -16.294 1.00 30.22 O ATOM 306 CB GLN A 19 21.232 -3.179 -15.806 1.00 14.12 C ATOM 307 CG GLN A 19 21.892 -4.267 -14.974 1.00 14.40 C ATOM 308 CD GLN A 19 21.970 -5.593 -15.704 1.00 1.10 C ATOM 309 OE1 GLN A 19 21.014 -6.013 -16.357 1.00 2.03 O ATOM 310 NE2 GLN A 19 23.113 -6.261 -15.598 1.00 11.23 N ATOM 0 H GLN A 19 20.531 -1.341 -17.304 1.00 3.22 H new ATOM 0 HA GLN A 19 22.568 -1.526 -15.489 1.00 71.20 H new ATOM 0 HB2 GLN A 19 20.468 -2.686 -15.204 1.00 14.12 H new ATOM 0 HB3 GLN A 19 20.723 -3.639 -16.653 1.00 14.12 H new ATOM 0 HG2 GLN A 19 22.897 -3.949 -14.698 1.00 14.40 H new ATOM 0 HG3 GLN A 19 21.334 -4.399 -14.047 1.00 14.40 H new ATOM 0 HE21 GLN A 19 23.880 -5.876 -15.046 1.00 11.23 H new ATOM 0 HE22 GLN A 19 23.224 -7.159 -16.068 1.00 11.23 H new ATOM 319 N ILE A 20 23.368 -2.936 -18.298 1.00 51.11 N ATOM 320 CA ILE A 20 24.451 -3.569 -19.040 1.00 4.22 C ATOM 321 C ILE A 20 25.061 -2.605 -20.052 1.00 73.14 C ATOM 322 O ILE A 20 26.118 -2.874 -20.622 1.00 0.11 O ATOM 323 CB ILE A 20 23.967 -4.831 -19.777 1.00 32.43 C ATOM 324 CG1 ILE A 20 22.762 -5.438 -19.055 1.00 72.54 C ATOM 325 CG2 ILE A 20 25.094 -5.848 -19.884 1.00 0.52 C ATOM 326 CD1 ILE A 20 21.438 -4.847 -19.487 1.00 2.43 C ATOM 0 H ILE A 20 22.594 -2.610 -18.877 1.00 51.11 H new ATOM 0 HA ILE A 20 25.209 -3.853 -18.310 1.00 4.22 H new ATOM 0 HB ILE A 20 23.661 -4.550 -20.785 1.00 32.43 H new ATOM 0 HG12 ILE A 20 22.746 -6.513 -19.233 1.00 72.54 H new ATOM 0 HG13 ILE A 20 22.882 -5.294 -17.981 1.00 72.54 H new ATOM 0 HG21 ILE A 20 24.736 -6.734 -20.407 1.00 0.52 H new ATOM 0 HG22 ILE A 20 25.926 -5.412 -20.436 1.00 0.52 H new ATOM 0 HG23 ILE A 20 25.428 -6.127 -18.885 1.00 0.52 H new ATOM 0 HD11 ILE A 20 20.629 -5.324 -18.934 1.00 2.43 H new ATOM 0 HD12 ILE A 20 21.434 -3.776 -19.284 1.00 2.43 H new ATOM 0 HD13 ILE A 20 21.296 -5.014 -20.555 1.00 2.43 H new ATOM 338 N ALA A 21 24.387 -1.481 -20.270 1.00 51.44 N ATOM 339 CA ALA A 21 24.864 -0.475 -21.211 1.00 53.53 C ATOM 340 C ALA A 21 25.401 0.751 -20.479 1.00 70.35 C ATOM 341 O ALA A 21 25.160 0.947 -19.288 1.00 43.11 O ATOM 342 CB ALA A 21 23.749 -0.075 -22.166 1.00 52.43 C ATOM 0 H ALA A 21 23.509 -1.244 -19.808 1.00 51.44 H new ATOM 0 HA ALA A 21 25.682 -0.910 -21.786 1.00 53.53 H new ATOM 0 HB1 ALA A 21 24.119 0.677 -22.863 1.00 52.43 H new ATOM 0 HB2 ALA A 21 23.414 -0.951 -22.721 1.00 52.43 H new ATOM 0 HB3 ALA A 21 22.914 0.336 -21.599 1.00 52.43 H new ATOM 348 N PRO A 22 26.147 1.595 -21.207 1.00 10.43 N ATOM 349 CA PRO A 22 26.734 2.816 -20.646 1.00 40.35 C ATOM 350 C PRO A 22 25.681 3.870 -20.323 1.00 13.23 C ATOM 351 O PRO A 22 25.995 4.926 -19.773 1.00 73.53 O ATOM 352 CB PRO A 22 27.659 3.310 -21.762 1.00 72.51 C ATOM 353 CG PRO A 22 27.076 2.749 -23.013 1.00 72.31 C ATOM 354 CD PRO A 22 26.474 1.424 -22.632 1.00 44.11 C ATOM 0 HA PRO A 22 27.245 2.626 -19.702 1.00 40.35 H new ATOM 0 HB2 PRO A 22 27.693 4.399 -21.795 1.00 72.51 H new ATOM 0 HB3 PRO A 22 28.681 2.963 -21.611 1.00 72.51 H new ATOM 0 HG2 PRO A 22 26.320 3.417 -23.425 1.00 72.31 H new ATOM 0 HG3 PRO A 22 27.842 2.624 -23.779 1.00 72.31 H new ATOM 0 HD2 PRO A 22 25.586 1.201 -23.224 1.00 44.11 H new ATOM 0 HD3 PRO A 22 27.175 0.604 -22.788 1.00 44.11 H new ATOM 362 N GLU A 23 24.431 3.576 -20.667 1.00 14.34 N ATOM 363 CA GLU A 23 23.332 4.500 -20.412 1.00 53.30 C ATOM 364 C GLU A 23 23.130 4.707 -18.913 1.00 65.35 C ATOM 365 O GLU A 23 22.732 5.784 -18.473 1.00 33.22 O ATOM 366 CB GLU A 23 22.040 3.978 -21.044 1.00 32.31 C ATOM 367 CG GLU A 23 21.879 4.361 -22.505 1.00 54.23 C ATOM 368 CD GLU A 23 20.454 4.196 -22.998 1.00 0.40 C ATOM 369 OE1 GLU A 23 19.532 4.184 -22.156 1.00 21.20 O ATOM 370 OE2 GLU A 23 20.262 4.080 -24.227 1.00 14.24 O ATOM 0 H GLU A 23 24.154 2.706 -21.122 1.00 14.34 H new ATOM 0 HA GLU A 23 23.587 5.459 -20.862 1.00 53.30 H new ATOM 0 HB2 GLU A 23 22.016 2.892 -20.957 1.00 32.31 H new ATOM 0 HB3 GLU A 23 21.189 4.362 -20.481 1.00 32.31 H new ATOM 0 HG2 GLU A 23 22.189 5.397 -22.641 1.00 54.23 H new ATOM 0 HG3 GLU A 23 22.543 3.747 -23.113 1.00 54.23 H new ATOM 377 N ASN A 24 23.409 3.665 -18.136 1.00 42.40 N ATOM 378 CA ASN A 24 23.258 3.731 -16.687 1.00 0.30 C ATOM 379 C ASN A 24 24.056 4.897 -16.109 1.00 75.43 C ATOM 380 O ASN A 24 25.279 4.829 -15.995 1.00 14.23 O ATOM 381 CB ASN A 24 23.714 2.419 -16.046 1.00 13.14 C ATOM 382 CG ASN A 24 22.698 1.874 -15.060 1.00 1.10 C ATOM 383 OD1 ASN A 24 22.926 1.879 -13.850 1.00 50.32 O ATOM 384 ND2 ASN A 24 21.570 1.400 -15.575 1.00 33.21 N ATOM 0 H ASN A 24 23.741 2.766 -18.485 1.00 42.40 H new ATOM 0 HA ASN A 24 22.203 3.890 -16.463 1.00 0.30 H new ATOM 0 HB2 ASN A 24 23.892 1.679 -16.826 1.00 13.14 H new ATOM 0 HB3 ASN A 24 24.663 2.578 -15.535 1.00 13.14 H new ATOM 0 HD21 ASN A 24 20.849 1.020 -14.961 1.00 33.21 H new ATOM 0 HD22 ASN A 24 21.424 1.416 -16.584 1.00 33.21 H new