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 Set 1.1: A 13 MET CE :methyl 179:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.05 K(o=-1,f=-0.36) 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 X(o=0,f=-0.061) USER MOD Single : A 9 TYR OH : rot 44:sc= 0.0351 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 19 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 24 ASN : amide:sc= -2.15 K(o=-2.1,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.849 -0.728 -0.262 1.00 43.33 N ATOM 2 CA LYS A 1 1.654 -0.781 -1.477 1.00 25.13 C ATOM 3 C LYS A 1 2.578 0.429 -1.571 1.00 12.41 C ATOM 4 O LYS A 1 2.252 1.422 -2.222 1.00 41.10 O ATOM 5 CB LYS A 1 0.751 -0.844 -2.710 1.00 54.41 C ATOM 6 CG LYS A 1 0.679 -2.223 -3.342 1.00 54.21 C ATOM 7 CD LYS A 1 0.761 -2.147 -4.857 1.00 51.15 C ATOM 8 CE LYS A 1 0.043 -3.316 -5.514 1.00 14.20 C ATOM 9 NZ LYS A 1 -0.813 -2.874 -6.650 1.00 0.11 N ATOM 0 H1 LYS A 1 0.228 -1.561 -0.220 1.00 43.33 H new ATOM 0 H2 LYS A 1 1.475 -0.720 0.569 1.00 43.33 H new ATOM 0 H3 LYS A 1 0.269 0.135 -0.267 1.00 43.33 H new ATOM 0 HA LYS A 1 2.267 -1.682 -1.437 1.00 25.13 H new ATOM 0 HB2 LYS A 1 -0.254 -0.529 -2.430 1.00 54.41 H new ATOM 0 HB3 LYS A 1 1.113 -0.132 -3.452 1.00 54.41 H new ATOM 0 HG2 LYS A 1 1.493 -2.841 -2.963 1.00 54.21 H new ATOM 0 HG3 LYS A 1 -0.252 -2.709 -3.051 1.00 54.21 H new ATOM 0 HD2 LYS A 1 0.322 -1.210 -5.200 1.00 51.15 H new ATOM 0 HD3 LYS A 1 1.806 -2.141 -5.166 1.00 51.15 H new ATOM 0 HE2 LYS A 1 0.777 -4.038 -5.872 1.00 14.20 H new ATOM 0 HE3 LYS A 1 -0.572 -3.827 -4.773 1.00 14.20 H new ATOM 0 HZ1 LYS A 1 -1.285 -3.700 -7.071 1.00 0.11 H new ATOM 0 HZ2 LYS A 1 -1.530 -2.204 -6.305 1.00 0.11 H new ATOM 0 HZ3 LYS A 1 -0.223 -2.409 -7.369 1.00 0.11 H new ATOM 23 N VAL A 2 3.732 0.340 -0.918 1.00 22.31 N ATOM 24 CA VAL A 2 4.704 1.427 -0.930 1.00 60.44 C ATOM 25 C VAL A 2 6.115 0.905 -0.679 1.00 55.52 C ATOM 26 O VAL A 2 7.075 1.359 -1.300 1.00 10.22 O ATOM 27 CB VAL A 2 4.367 2.493 0.128 1.00 14.41 C ATOM 28 CG1 VAL A 2 5.511 3.485 0.271 1.00 24.43 C ATOM 29 CG2 VAL A 2 3.073 3.209 -0.231 1.00 31.34 C ATOM 0 H VAL A 2 4.017 -0.474 -0.374 1.00 22.31 H new ATOM 0 HA VAL A 2 4.658 1.882 -1.920 1.00 60.44 H new ATOM 0 HB VAL A 2 4.227 1.995 1.088 1.00 14.41 H new ATOM 0 HG11 VAL A 2 5.254 4.231 1.023 1.00 24.43 H new ATOM 0 HG12 VAL A 2 6.414 2.957 0.577 1.00 24.43 H new ATOM 0 HG13 VAL A 2 5.686 3.979 -0.685 1.00 24.43 H new ATOM 0 HG21 VAL A 2 2.850 3.959 0.528 1.00 31.34 H new ATOM 0 HG22 VAL A 2 3.183 3.695 -1.201 1.00 31.34 H new ATOM 0 HG23 VAL A 2 2.258 2.486 -0.278 1.00 31.34 H new ATOM 39 N GLY A 3 6.232 -0.052 0.236 1.00 12.11 N ATOM 40 CA GLY A 3 7.529 -0.620 0.553 1.00 11.04 C ATOM 41 C GLY A 3 8.056 -1.515 -0.551 1.00 10.50 C ATOM 42 O GLY A 3 9.228 -1.892 -0.548 1.00 31.21 O ATOM 0 H GLY A 3 5.452 -0.444 0.763 1.00 12.11 H new ATOM 0 HA2 GLY A 3 8.241 0.186 0.734 1.00 11.04 H new ATOM 0 HA3 GLY A 3 7.455 -1.193 1.477 1.00 11.04 H new ATOM 46 N PHE A 4 7.189 -1.856 -1.498 1.00 73.30 N ATOM 47 CA PHE A 4 7.573 -2.715 -2.613 1.00 14.25 C ATOM 48 C PHE A 4 8.206 -1.898 -3.735 1.00 55.03 C ATOM 49 O PHE A 4 9.201 -2.309 -4.332 1.00 2.43 O ATOM 50 CB PHE A 4 6.354 -3.473 -3.143 1.00 22.41 C ATOM 51 CG PHE A 4 5.410 -3.921 -2.064 1.00 24.14 C ATOM 52 CD1 PHE A 4 4.501 -3.035 -1.509 1.00 75.24 C ATOM 53 CD2 PHE A 4 5.433 -5.228 -1.604 1.00 12.13 C ATOM 54 CE1 PHE A 4 3.632 -3.445 -0.516 1.00 14.53 C ATOM 55 CE2 PHE A 4 4.566 -5.643 -0.610 1.00 71.14 C ATOM 56 CZ PHE A 4 3.663 -4.750 -0.066 1.00 64.35 C ATOM 0 H PHE A 4 6.216 -1.551 -1.516 1.00 73.30 H new ATOM 0 HA PHE A 4 8.309 -3.433 -2.251 1.00 14.25 H new ATOM 0 HB2 PHE A 4 5.816 -2.834 -3.843 1.00 22.41 H new ATOM 0 HB3 PHE A 4 6.693 -4.345 -3.702 1.00 22.41 H new ATOM 0 HD1 PHE A 4 4.471 -2.013 -1.856 1.00 75.24 H new ATOM 0 HD2 PHE A 4 6.136 -5.930 -2.027 1.00 12.13 H new ATOM 0 HE1 PHE A 4 2.928 -2.744 -0.092 1.00 14.53 H new ATOM 0 HE2 PHE A 4 4.595 -6.664 -0.259 1.00 71.14 H new ATOM 0 HZ PHE A 4 2.983 -5.072 0.709 1.00 64.35 H new ATOM 66 N PHE A 5 7.620 -0.739 -4.018 1.00 71.13 N ATOM 67 CA PHE A 5 8.124 0.136 -5.070 1.00 65.33 C ATOM 68 C PHE A 5 9.490 0.705 -4.696 1.00 31.11 C ATOM 69 O PHE A 5 10.342 0.925 -5.557 1.00 75.44 O ATOM 70 CB PHE A 5 7.138 1.276 -5.331 1.00 62.14 C ATOM 71 CG PHE A 5 5.725 0.811 -5.535 1.00 35.04 C ATOM 72 CD1 PHE A 5 4.919 0.507 -4.449 1.00 73.32 C ATOM 73 CD2 PHE A 5 5.201 0.679 -6.811 1.00 23.24 C ATOM 74 CE1 PHE A 5 3.618 0.078 -4.634 1.00 32.15 C ATOM 75 CE2 PHE A 5 3.901 0.251 -7.001 1.00 72.21 C ATOM 76 CZ PHE A 5 3.108 -0.049 -5.911 1.00 32.01 C ATOM 0 H PHE A 5 6.796 -0.384 -3.533 1.00 71.13 H new ATOM 0 HA PHE A 5 8.233 -0.456 -5.979 1.00 65.33 H new ATOM 0 HB2 PHE A 5 7.166 1.970 -4.491 1.00 62.14 H new ATOM 0 HB3 PHE A 5 7.461 1.830 -6.212 1.00 62.14 H new ATOM 0 HD1 PHE A 5 5.312 0.606 -3.448 1.00 73.32 H new ATOM 0 HD2 PHE A 5 5.816 0.913 -7.667 1.00 23.24 H new ATOM 0 HE1 PHE A 5 3.000 -0.158 -3.780 1.00 32.15 H new ATOM 0 HE2 PHE A 5 3.505 0.151 -8.001 1.00 72.21 H new ATOM 0 HZ PHE A 5 2.091 -0.382 -6.057 1.00 32.01 H new ATOM 86 N LYS A 6 9.691 0.942 -3.404 1.00 41.31 N ATOM 87 CA LYS A 6 10.952 1.485 -2.913 1.00 0.31 C ATOM 88 C LYS A 6 12.129 0.635 -3.380 1.00 22.03 C ATOM 89 O LYS A 6 13.219 1.151 -3.630 1.00 31.45 O ATOM 90 CB LYS A 6 10.938 1.560 -1.384 1.00 53.24 C ATOM 91 CG LYS A 6 10.060 2.673 -0.838 1.00 41.12 C ATOM 92 CD LYS A 6 10.525 4.037 -1.320 1.00 10.10 C ATOM 93 CE LYS A 6 9.958 5.155 -0.459 1.00 12.41 C ATOM 94 NZ LYS A 6 10.909 6.294 -0.331 1.00 61.12 N ATOM 0 H LYS A 6 8.996 0.766 -2.678 1.00 41.31 H new ATOM 0 HA LYS A 6 11.069 2.490 -3.319 1.00 0.31 H new ATOM 0 HB2 LYS A 6 10.592 0.607 -0.985 1.00 53.24 H new ATOM 0 HB3 LYS A 6 11.957 1.704 -1.026 1.00 53.24 H new ATOM 0 HG2 LYS A 6 9.028 2.509 -1.148 1.00 41.12 H new ATOM 0 HG3 LYS A 6 10.073 2.647 0.252 1.00 41.12 H new ATOM 0 HD2 LYS A 6 11.614 4.079 -1.302 1.00 10.10 H new ATOM 0 HD3 LYS A 6 10.218 4.182 -2.356 1.00 10.10 H new ATOM 0 HE2 LYS A 6 9.023 5.510 -0.894 1.00 12.41 H new ATOM 0 HE3 LYS A 6 9.722 4.766 0.532 1.00 12.41 H new ATOM 0 HZ1 LYS A 6 10.485 7.035 0.263 1.00 61.12 H new ATOM 0 HZ2 LYS A 6 11.792 5.962 0.107 1.00 61.12 H new ATOM 0 HZ3 LYS A 6 11.115 6.682 -1.274 1.00 61.12 H new ATOM 108 N ARG A 7 11.902 -0.669 -3.496 1.00 72.25 N ATOM 109 CA ARG A 7 12.944 -1.590 -3.934 1.00 31.32 C ATOM 110 C ARG A 7 12.663 -2.099 -5.344 1.00 74.35 C ATOM 111 O ARG A 7 13.563 -2.581 -6.031 1.00 30.50 O ATOM 112 CB ARG A 7 13.050 -2.770 -2.966 1.00 62.30 C ATOM 113 CG ARG A 7 13.170 -2.354 -1.509 1.00 75.20 C ATOM 114 CD ARG A 7 14.401 -1.494 -1.275 1.00 2.35 C ATOM 115 NE ARG A 7 14.842 -1.537 0.117 1.00 23.10 N ATOM 116 CZ ARG A 7 15.524 -2.550 0.641 1.00 52.13 C ATOM 117 NH1 ARG A 7 15.841 -3.597 -0.108 1.00 31.42 N ATOM 118 NH2 ARG A 7 15.890 -2.516 1.916 1.00 60.14 N ATOM 0 H ARG A 7 11.006 -1.112 -3.293 1.00 72.25 H new ATOM 0 HA ARG A 7 13.891 -1.050 -3.944 1.00 31.32 H new ATOM 0 HB2 ARG A 7 12.172 -3.405 -3.083 1.00 62.30 H new ATOM 0 HB3 ARG A 7 13.917 -3.373 -3.235 1.00 62.30 H new ATOM 0 HG2 ARG A 7 12.278 -1.803 -1.212 1.00 75.20 H new ATOM 0 HG3 ARG A 7 13.220 -3.242 -0.879 1.00 75.20 H new ATOM 0 HD2 ARG A 7 15.209 -1.834 -1.922 1.00 2.35 H new ATOM 0 HD3 ARG A 7 14.182 -0.463 -1.554 1.00 2.35 H new ATOM 0 HE ARG A 7 14.614 -0.746 0.720 1.00 23.10 H new ATOM 0 HH11 ARG A 7 15.561 -3.626 -1.088 1.00 31.42 H new ATOM 0 HH12 ARG A 7 16.365 -4.373 0.296 1.00 31.42 H new ATOM 0 HH21 ARG A 7 15.648 -1.712 2.495 1.00 60.14 H new ATOM 0 HH22 ARG A 7 16.413 -3.294 2.317 1.00 60.14 H new ATOM 132 N GLN A 8 11.408 -1.989 -5.769 1.00 11.42 N ATOM 133 CA GLN A 8 11.009 -2.439 -7.097 1.00 14.11 C ATOM 134 C GLN A 8 11.170 -1.321 -8.122 1.00 32.20 C ATOM 135 O GLN A 8 11.710 -1.534 -9.208 1.00 23.34 O ATOM 136 CB GLN A 8 9.558 -2.925 -7.079 1.00 25.31 C ATOM 137 CG GLN A 8 9.378 -4.275 -6.403 1.00 52.02 C ATOM 138 CD GLN A 8 9.637 -5.437 -7.342 1.00 14.12 C ATOM 139 OE1 GLN A 8 10.785 -5.810 -7.584 1.00 73.23 O ATOM 140 NE2 GLN A 8 8.568 -6.016 -7.876 1.00 32.20 N ATOM 0 H GLN A 8 10.651 -1.592 -5.213 1.00 11.42 H new ATOM 0 HA GLN A 8 11.659 -3.266 -7.383 1.00 14.11 H new ATOM 0 HB2 GLN A 8 8.942 -2.186 -6.566 1.00 25.31 H new ATOM 0 HB3 GLN A 8 9.192 -2.989 -8.104 1.00 25.31 H new ATOM 0 HG2 GLN A 8 10.054 -4.344 -5.551 1.00 52.02 H new ATOM 0 HG3 GLN A 8 8.364 -4.349 -6.011 1.00 52.02 H new ATOM 0 HE21 GLN A 8 7.635 -5.674 -7.647 1.00 32.20 H new ATOM 0 HE22 GLN A 8 8.680 -6.803 -8.515 1.00 32.20 H new ATOM 149 N TYR A 9 10.698 -0.131 -7.771 1.00 15.54 N ATOM 150 CA TYR A 9 10.787 1.020 -8.661 1.00 52.44 C ATOM 151 C TYR A 9 12.242 1.396 -8.922 1.00 63.22 C ATOM 152 O TYR A 9 12.628 1.689 -10.054 1.00 75.13 O ATOM 153 CB TYR A 9 10.040 2.214 -8.063 1.00 71.23 C ATOM 154 CG TYR A 9 10.057 3.442 -8.945 1.00 14.11 C ATOM 155 CD1 TYR A 9 11.222 4.177 -9.125 1.00 20.24 C ATOM 156 CD2 TYR A 9 8.907 3.867 -9.599 1.00 12.41 C ATOM 157 CE1 TYR A 9 11.241 5.300 -9.928 1.00 45.05 C ATOM 158 CE2 TYR A 9 8.917 4.989 -10.406 1.00 23.41 C ATOM 159 CZ TYR A 9 10.087 5.702 -10.567 1.00 72.21 C ATOM 160 OH TYR A 9 10.102 6.819 -11.370 1.00 5.32 O ATOM 0 H TYR A 9 10.249 0.062 -6.876 1.00 15.54 H new ATOM 0 HA TYR A 9 10.324 0.749 -9.610 1.00 52.44 H new ATOM 0 HB2 TYR A 9 9.006 1.927 -7.874 1.00 71.23 H new ATOM 0 HB3 TYR A 9 10.483 2.463 -7.099 1.00 71.23 H new ATOM 0 HD1 TYR A 9 12.129 3.865 -8.628 1.00 20.24 H new ATOM 0 HD2 TYR A 9 7.990 3.311 -9.475 1.00 12.41 H new ATOM 0 HE1 TYR A 9 12.155 5.861 -10.055 1.00 45.05 H new ATOM 0 HE2 TYR A 9 8.014 5.306 -10.907 1.00 23.41 H new ATOM 0 HH TYR A 9 10.907 6.810 -11.928 1.00 5.32 H new ATOM 170 N LYS A 10 13.048 1.384 -7.866 1.00 12.14 N ATOM 171 CA LYS A 10 14.462 1.721 -7.977 1.00 61.12 C ATOM 172 C LYS A 10 15.207 0.676 -8.801 1.00 71.43 C ATOM 173 O LYS A 10 16.166 0.994 -9.503 1.00 40.31 O ATOM 174 CB LYS A 10 15.092 1.833 -6.587 1.00 50.51 C ATOM 175 CG LYS A 10 15.467 0.493 -5.979 1.00 10.11 C ATOM 176 CD LYS A 10 15.923 0.643 -4.537 1.00 74.11 C ATOM 177 CE LYS A 10 17.423 0.878 -4.448 1.00 73.02 C ATOM 178 NZ LYS A 10 17.982 0.407 -3.151 1.00 10.22 N ATOM 0 H LYS A 10 12.745 1.144 -6.922 1.00 12.14 H new ATOM 0 HA LYS A 10 14.542 2.683 -8.484 1.00 61.12 H new ATOM 0 HB2 LYS A 10 15.984 2.456 -6.651 1.00 50.51 H new ATOM 0 HB3 LYS A 10 14.395 2.342 -5.921 1.00 50.51 H new ATOM 0 HG2 LYS A 10 14.611 -0.180 -6.023 1.00 10.11 H new ATOM 0 HG3 LYS A 10 16.262 0.035 -6.567 1.00 10.11 H new ATOM 0 HD2 LYS A 10 15.395 1.476 -4.072 1.00 74.11 H new ATOM 0 HD3 LYS A 10 15.660 -0.254 -3.976 1.00 74.11 H new ATOM 0 HE2 LYS A 10 17.921 0.360 -5.268 1.00 73.02 H new ATOM 0 HE3 LYS A 10 17.632 1.941 -4.569 1.00 73.02 H new ATOM 0 HZ1 LYS A 10 19.006 0.585 -3.129 1.00 10.22 H new ATOM 0 HZ2 LYS A 10 17.525 0.919 -2.370 1.00 10.22 H new ATOM 0 HZ3 LYS A 10 17.805 -0.613 -3.047 1.00 10.22 H new ATOM 192 N GLU A 11 14.758 -0.572 -8.712 1.00 34.44 N ATOM 193 CA GLU A 11 15.382 -1.663 -9.450 1.00 64.42 C ATOM 194 C GLU A 11 14.980 -1.625 -10.922 1.00 11.13 C ATOM 195 O GLU A 11 15.775 -1.951 -11.802 1.00 44.12 O ATOM 196 CB GLU A 11 14.994 -3.011 -8.839 1.00 34.11 C ATOM 197 CG GLU A 11 15.963 -3.499 -7.775 1.00 73.32 C ATOM 198 CD GLU A 11 15.491 -4.769 -7.095 1.00 35.35 C ATOM 199 OE1 GLU A 11 14.426 -5.292 -7.485 1.00 13.32 O ATOM 200 OE2 GLU A 11 16.187 -5.241 -6.171 1.00 51.21 O ATOM 0 H GLU A 11 13.964 -0.852 -8.136 1.00 34.44 H new ATOM 0 HA GLU A 11 16.463 -1.540 -9.383 1.00 64.42 H new ATOM 0 HB2 GLU A 11 13.999 -2.929 -8.402 1.00 34.11 H new ATOM 0 HB3 GLU A 11 14.933 -3.756 -9.632 1.00 34.11 H new ATOM 0 HG2 GLU A 11 16.938 -3.676 -8.230 1.00 73.32 H new ATOM 0 HG3 GLU A 11 16.098 -2.719 -7.026 1.00 73.32 H new ATOM 207 N MET A 12 13.739 -1.225 -11.179 1.00 41.33 N ATOM 208 CA MET A 12 13.231 -1.143 -12.544 1.00 13.13 C ATOM 209 C MET A 12 13.750 0.109 -13.243 1.00 53.41 C ATOM 210 O MET A 12 13.781 0.178 -14.471 1.00 74.44 O ATOM 211 CB MET A 12 11.701 -1.143 -12.542 1.00 12.05 C ATOM 212 CG MET A 12 11.093 -2.535 -12.485 1.00 63.25 C ATOM 213 SD MET A 12 9.296 -2.504 -12.350 1.00 14.45 S ATOM 214 CE MET A 12 8.991 -4.065 -11.527 1.00 32.21 C ATOM 0 H MET A 12 13.067 -0.953 -10.461 1.00 41.33 H new ATOM 0 HA MET A 12 13.587 -2.016 -13.091 1.00 13.13 H new ATOM 0 HB2 MET A 12 11.347 -0.566 -11.688 1.00 12.05 H new ATOM 0 HB3 MET A 12 11.345 -0.636 -13.439 1.00 12.05 H new ATOM 0 HG2 MET A 12 11.376 -3.088 -13.381 1.00 63.25 H new ATOM 0 HG3 MET A 12 11.508 -3.074 -11.633 1.00 63.25 H new ATOM 0 HE1 MET A 12 7.919 -4.192 -11.372 1.00 32.21 H new ATOM 0 HE2 MET A 12 9.368 -4.881 -12.144 1.00 32.21 H new ATOM 0 HE3 MET A 12 9.500 -4.074 -10.563 1.00 32.21 H new ATOM 224 N MET A 13 14.156 1.098 -12.453 1.00 21.31 N ATOM 225 CA MET A 13 14.675 2.347 -12.998 1.00 15.24 C ATOM 226 C MET A 13 16.164 2.230 -13.305 1.00 70.30 C ATOM 227 O MET A 13 16.650 2.790 -14.287 1.00 74.42 O ATOM 228 CB MET A 13 14.434 3.495 -12.016 1.00 14.44 C ATOM 229 CG MET A 13 14.732 4.867 -12.599 1.00 73.13 C ATOM 230 SD MET A 13 13.241 5.840 -12.883 1.00 74.15 S ATOM 231 CE MET A 13 13.018 5.611 -14.646 1.00 12.21 C ATOM 0 H MET A 13 14.136 1.059 -11.434 1.00 21.31 H new ATOM 0 HA MET A 13 14.146 2.556 -13.928 1.00 15.24 H new ATOM 0 HB2 MET A 13 13.396 3.468 -11.686 1.00 14.44 H new ATOM 0 HB3 MET A 13 15.054 3.342 -11.132 1.00 14.44 H new ATOM 0 HG2 MET A 13 15.392 5.410 -11.922 1.00 73.13 H new ATOM 0 HG3 MET A 13 15.269 4.749 -13.540 1.00 73.13 H new ATOM 0 HE1 MET A 13 12.122 6.140 -14.971 1.00 12.21 H new ATOM 0 HE2 MET A 13 13.885 6.005 -15.177 1.00 12.21 H new ATOM 0 HE3 MET A 13 12.911 4.548 -14.864 1.00 12.21 H new ATOM 241 N GLU A 14 16.883 1.499 -12.459 1.00 33.44 N ATOM 242 CA GLU A 14 18.317 1.310 -12.641 1.00 20.21 C ATOM 243 C GLU A 14 18.596 0.306 -13.755 1.00 63.44 C ATOM 244 O GLU A 14 19.651 0.342 -14.387 1.00 45.43 O ATOM 245 CB GLU A 14 18.961 0.833 -11.337 1.00 50.52 C ATOM 246 CG GLU A 14 18.693 -0.629 -11.025 1.00 65.31 C ATOM 247 CD GLU A 14 19.858 -1.527 -11.396 1.00 32.31 C ATOM 248 OE1 GLU A 14 20.659 -1.131 -12.268 1.00 21.23 O ATOM 249 OE2 GLU A 14 19.967 -2.627 -10.813 1.00 43.42 O ATOM 0 H GLU A 14 16.496 1.028 -11.641 1.00 33.44 H new ATOM 0 HA GLU A 14 18.751 2.269 -12.923 1.00 20.21 H new ATOM 0 HB2 GLU A 14 20.038 0.992 -11.394 1.00 50.52 H new ATOM 0 HB3 GLU A 14 18.592 1.445 -10.514 1.00 50.52 H new ATOM 0 HG2 GLU A 14 18.480 -0.737 -9.961 1.00 65.31 H new ATOM 0 HG3 GLU A 14 17.802 -0.954 -11.563 1.00 65.31 H new ATOM 256 N GLU A 15 17.642 -0.590 -13.989 1.00 64.45 N ATOM 257 CA GLU A 15 17.787 -1.605 -15.026 1.00 74.44 C ATOM 258 C GLU A 15 17.502 -1.018 -16.406 1.00 35.22 C ATOM 259 O GLU A 15 18.088 -1.437 -17.403 1.00 50.24 O ATOM 260 CB GLU A 15 16.845 -2.780 -14.756 1.00 34.34 C ATOM 261 CG GLU A 15 15.385 -2.469 -15.041 1.00 0.43 C ATOM 262 CD GLU A 15 14.484 -3.674 -14.857 1.00 63.52 C ATOM 263 OE1 GLU A 15 14.776 -4.503 -13.969 1.00 2.40 O ATOM 264 OE2 GLU A 15 13.488 -3.790 -15.601 1.00 62.52 O ATOM 0 H GLU A 15 16.762 -0.634 -13.475 1.00 64.45 H new ATOM 0 HA GLU A 15 18.817 -1.962 -15.007 1.00 74.44 H new ATOM 0 HB2 GLU A 15 17.153 -3.629 -15.367 1.00 34.34 H new ATOM 0 HB3 GLU A 15 16.946 -3.084 -13.714 1.00 34.34 H new ATOM 0 HG2 GLU A 15 15.053 -1.668 -14.381 1.00 0.43 H new ATOM 0 HG3 GLU A 15 15.289 -2.101 -16.062 1.00 0.43 H new ATOM 271 N ALA A 16 16.596 -0.046 -16.453 1.00 62.41 N ATOM 272 CA ALA A 16 16.234 0.600 -17.709 1.00 32.55 C ATOM 273 C ALA A 16 17.067 1.856 -17.940 1.00 72.31 C ATOM 274 O ALA A 16 17.045 2.435 -19.025 1.00 62.32 O ATOM 275 CB ALA A 16 14.751 0.938 -17.719 1.00 15.11 C ATOM 0 H ALA A 16 16.100 0.311 -15.636 1.00 62.41 H new ATOM 0 HA ALA A 16 16.442 -0.096 -18.521 1.00 32.55 H new ATOM 0 HB1 ALA A 16 14.494 1.420 -18.662 1.00 15.11 H new ATOM 0 HB2 ALA A 16 14.169 0.023 -17.608 1.00 15.11 H new ATOM 0 HB3 ALA A 16 14.526 1.613 -16.894 1.00 15.11 H new ATOM 281 N ASN A 17 17.800 2.272 -16.912 1.00 74.03 N ATOM 282 CA ASN A 17 18.639 3.461 -17.004 1.00 50.11 C ATOM 283 C ASN A 17 20.005 3.119 -17.591 1.00 72.24 C ATOM 284 O ASN A 17 20.787 4.006 -17.929 1.00 51.15 O ATOM 285 CB ASN A 17 18.810 4.098 -15.623 1.00 61.24 C ATOM 286 CG ASN A 17 17.821 5.221 -15.378 1.00 32.42 C ATOM 287 OD1 ASN A 17 18.112 6.172 -14.652 1.00 73.42 O ATOM 288 ND2 ASN A 17 16.644 5.115 -15.983 1.00 74.33 N ATOM 0 H ASN A 17 17.830 1.804 -16.006 1.00 74.03 H new ATOM 0 HA ASN A 17 18.146 4.172 -17.667 1.00 50.11 H new ATOM 0 HB2 ASN A 17 18.686 3.334 -14.856 1.00 61.24 H new ATOM 0 HB3 ASN A 17 19.825 4.484 -15.527 1.00 61.24 H new ATOM 0 HD21 ASN A 17 15.938 5.840 -15.855 1.00 74.33 H new ATOM 0 HD22 ASN A 17 16.446 4.309 -16.576 1.00 74.33 H new ATOM 295 N GLY A 18 20.284 1.824 -17.710 1.00 45.22 N ATOM 296 CA GLY A 18 21.556 1.387 -18.257 1.00 54.11 C ATOM 297 C GLY A 18 22.348 0.542 -17.279 1.00 75.24 C ATOM 298 O GLY A 18 23.560 0.708 -17.146 1.00 55.40 O ATOM 0 H GLY A 18 19.653 1.071 -17.438 1.00 45.22 H new ATOM 0 HA2 GLY A 18 21.379 0.814 -19.167 1.00 54.11 H new ATOM 0 HA3 GLY A 18 22.146 2.259 -18.539 1.00 54.11 H new ATOM 302 N GLN A 19 21.661 -0.366 -16.593 1.00 70.23 N ATOM 303 CA GLN A 19 22.309 -1.239 -15.621 1.00 13.41 C ATOM 304 C GLN A 19 23.575 -1.858 -16.203 1.00 51.44 C ATOM 305 O GLN A 19 24.493 -2.223 -15.469 1.00 21.12 O ATOM 306 CB GLN A 19 21.347 -2.341 -15.173 1.00 42.12 C ATOM 307 CG GLN A 19 22.045 -3.549 -14.570 1.00 3.14 C ATOM 308 CD GLN A 19 21.143 -4.344 -13.647 1.00 74.01 C ATOM 309 OE1 GLN A 19 19.948 -4.492 -13.905 1.00 33.10 O ATOM 310 NE2 GLN A 19 21.711 -4.861 -12.564 1.00 75.30 N ATOM 0 H GLN A 19 20.657 -0.516 -16.692 1.00 70.23 H new ATOM 0 HA GLN A 19 22.587 -0.635 -14.757 1.00 13.41 H new ATOM 0 HB2 GLN A 19 20.652 -1.930 -14.440 1.00 42.12 H new ATOM 0 HB3 GLN A 19 20.754 -2.664 -16.029 1.00 42.12 H new ATOM 0 HG2 GLN A 19 22.399 -4.197 -15.372 1.00 3.14 H new ATOM 0 HG3 GLN A 19 22.923 -3.217 -14.016 1.00 3.14 H new ATOM 0 HE21 GLN A 19 22.705 -4.713 -12.390 1.00 75.30 H new ATOM 0 HE22 GLN A 19 21.153 -5.406 -11.906 1.00 75.30 H new ATOM 319 N ILE A 20 23.617 -1.972 -17.526 1.00 73.55 N ATOM 320 CA ILE A 20 24.771 -2.547 -18.207 1.00 12.32 C ATOM 321 C ILE A 20 25.377 -1.555 -19.194 1.00 12.22 C ATOM 322 O ILE A 20 26.471 -1.771 -19.713 1.00 44.52 O ATOM 323 CB ILE A 20 24.396 -3.838 -18.959 1.00 3.25 C ATOM 324 CG1 ILE A 20 23.191 -4.508 -18.296 1.00 21.20 C ATOM 325 CG2 ILE A 20 25.582 -4.790 -19.000 1.00 4.42 C ATOM 326 CD1 ILE A 20 21.861 -3.991 -18.797 1.00 12.12 C ATOM 0 H ILE A 20 22.865 -1.674 -18.148 1.00 73.55 H new ATOM 0 HA ILE A 20 25.505 -2.785 -17.437 1.00 12.32 H new ATOM 0 HB ILE A 20 24.127 -3.580 -19.983 1.00 3.25 H new ATOM 0 HG12 ILE A 20 23.242 -5.583 -18.469 1.00 21.20 H new ATOM 0 HG13 ILE A 20 23.248 -4.356 -17.218 1.00 21.20 H new ATOM 0 HG21 ILE A 20 25.302 -5.698 -19.535 1.00 4.42 H new ATOM 0 HG22 ILE A 20 26.416 -4.310 -19.512 1.00 4.42 H new ATOM 0 HG23 ILE A 20 25.879 -5.045 -17.983 1.00 4.42 H new ATOM 0 HD11 ILE A 20 21.052 -4.510 -18.284 1.00 12.12 H new ATOM 0 HD12 ILE A 20 21.789 -2.922 -18.599 1.00 12.12 H new ATOM 0 HD13 ILE A 20 21.783 -4.168 -19.870 1.00 12.12 H new ATOM 338 N ALA A 21 24.658 -0.466 -19.446 1.00 41.24 N ATOM 339 CA ALA A 21 25.126 0.562 -20.368 1.00 25.21 C ATOM 340 C ALA A 21 25.576 1.810 -19.616 1.00 23.21 C ATOM 341 O ALA A 21 25.276 1.995 -18.436 1.00 40.13 O ATOM 342 CB ALA A 21 24.035 0.911 -21.368 1.00 74.04 C ATOM 0 H ALA A 21 23.749 -0.273 -19.025 1.00 41.24 H new ATOM 0 HA ALA A 21 25.985 0.166 -20.909 1.00 25.21 H new ATOM 0 HB1 ALA A 21 24.399 1.680 -22.050 1.00 74.04 H new ATOM 0 HB2 ALA A 21 23.764 0.021 -21.936 1.00 74.04 H new ATOM 0 HB3 ALA A 21 23.159 1.283 -20.836 1.00 74.04 H new ATOM 348 N PRO A 22 26.314 2.687 -20.312 1.00 3.31 N ATOM 349 CA PRO A 22 26.821 3.933 -19.729 1.00 43.21 C ATOM 350 C PRO A 22 25.709 4.939 -19.453 1.00 31.22 C ATOM 351 O PRO A 22 25.950 6.003 -18.885 1.00 11.33 O ATOM 352 CB PRO A 22 27.770 4.468 -20.805 1.00 22.42 C ATOM 353 CG PRO A 22 27.267 3.881 -22.079 1.00 2.33 C ATOM 354 CD PRO A 22 26.710 2.531 -21.722 1.00 1.14 C ATOM 0 HA PRO A 22 27.299 3.766 -18.764 1.00 43.21 H new ATOM 0 HB2 PRO A 22 27.757 5.557 -20.839 1.00 22.42 H new ATOM 0 HB3 PRO A 22 28.799 4.168 -20.610 1.00 22.42 H new ATOM 0 HG2 PRO A 22 26.500 4.514 -22.524 1.00 2.33 H new ATOM 0 HG3 PRO A 22 28.070 3.791 -22.811 1.00 2.33 H new ATOM 0 HD2 PRO A 22 25.860 2.268 -22.351 1.00 1.14 H new ATOM 0 HD3 PRO A 22 27.454 1.744 -21.846 1.00 1.14 H new ATOM 362 N GLU A 23 24.491 4.593 -19.858 1.00 52.31 N ATOM 363 CA GLU A 23 23.342 5.467 -19.654 1.00 12.54 C ATOM 364 C GLU A 23 23.082 5.686 -18.166 1.00 21.42 C ATOM 365 O GLU A 23 22.662 6.765 -17.750 1.00 63.40 O ATOM 366 CB GLU A 23 22.097 4.875 -20.318 1.00 64.02 C ATOM 367 CG GLU A 23 21.970 5.223 -21.792 1.00 1.43 C ATOM 368 CD GLU A 23 20.966 6.331 -22.045 1.00 33.14 C ATOM 369 OE1 GLU A 23 19.776 6.138 -21.718 1.00 32.23 O ATOM 370 OE2 GLU A 23 21.369 7.390 -22.569 1.00 72.23 O ATOM 0 H GLU A 23 24.275 3.714 -20.329 1.00 52.31 H new ATOM 0 HA GLU A 23 23.566 6.430 -20.112 1.00 12.54 H new ATOM 0 HB2 GLU A 23 22.119 3.791 -20.210 1.00 64.02 H new ATOM 0 HB3 GLU A 23 21.211 5.230 -19.792 1.00 64.02 H new ATOM 0 HG2 GLU A 23 22.944 5.526 -22.175 1.00 1.43 H new ATOM 0 HG3 GLU A 23 21.672 4.334 -22.347 1.00 1.43 H new ATOM 377 N ASN A 24 23.335 4.652 -17.369 1.00 52.03 N ATOM 378 CA ASN A 24 23.128 4.729 -15.928 1.00 15.43 C ATOM 379 C ASN A 24 23.882 5.914 -15.332 1.00 43.24 C ATOM 380 O ASN A 24 25.101 5.869 -15.169 1.00 72.33 O ATOM 381 CB ASN A 24 23.581 3.432 -15.256 1.00 20.21 C ATOM 382 CG ASN A 24 22.534 2.873 -14.312 1.00 73.54 C ATOM 383 OD1 ASN A 24 22.681 2.942 -13.092 1.00 61.11 O ATOM 384 ND2 ASN A 24 21.469 2.314 -14.875 1.00 75.13 N ATOM 0 H ASN A 24 23.684 3.751 -17.697 1.00 52.03 H new ATOM 0 HA ASN A 24 22.063 4.871 -15.747 1.00 15.43 H new ATOM 0 HB2 ASN A 24 23.809 2.690 -16.021 1.00 20.21 H new ATOM 0 HB3 ASN A 24 24.503 3.615 -14.704 1.00 20.21 H new ATOM 0 HD21 ASN A 24 20.731 1.920 -14.291 1.00 75.13 H new ATOM 0 HD22 ASN A 24 21.389 2.279 -15.891 1.00 75.13 H new