USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=1 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= -0.104 K(o=-0.1,f=-0.99) 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 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.1 K(o=-1.1,f=-0.47) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -2.1 K(o=-2.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.608 -2.377 -0.592 1.00 71.01 N ATOM 2 CA LYS A 1 1.462 -2.315 -1.772 1.00 41.21 C ATOM 3 C LYS A 1 2.243 -1.005 -1.810 1.00 52.12 C ATOM 4 O LYS A 1 1.830 -0.043 -2.459 1.00 64.41 O ATOM 5 CB LYS A 1 0.622 -2.457 -3.043 1.00 60.23 C ATOM 6 CG LYS A 1 0.726 -3.827 -3.691 1.00 30.23 C ATOM 7 CD LYS A 1 0.860 -3.722 -5.201 1.00 11.24 C ATOM 8 CE LYS A 1 0.313 -4.959 -5.896 1.00 41.25 C ATOM 9 NZ LYS A 1 1.402 -5.817 -6.440 1.00 4.24 N ATOM 0 H1 LYS A 1 0.087 -3.277 -0.588 1.00 71.01 H new ATOM 0 H2 LYS A 1 1.194 -2.312 0.265 1.00 71.01 H new ATOM 0 H3 LYS A 1 -0.067 -1.586 -0.610 1.00 71.01 H new ATOM 0 HA LYS A 1 2.172 -3.140 -1.719 1.00 41.21 H new ATOM 0 HB2 LYS A 1 -0.422 -2.256 -2.803 1.00 60.23 H new ATOM 0 HB3 LYS A 1 0.935 -1.700 -3.762 1.00 60.23 H new ATOM 0 HG2 LYS A 1 1.587 -4.358 -3.285 1.00 30.23 H new ATOM 0 HG3 LYS A 1 -0.158 -4.415 -3.443 1.00 30.23 H new ATOM 0 HD2 LYS A 1 0.327 -2.839 -5.554 1.00 11.24 H new ATOM 0 HD3 LYS A 1 1.909 -3.588 -5.466 1.00 11.24 H new ATOM 0 HE2 LYS A 1 -0.286 -5.536 -5.192 1.00 41.25 H new ATOM 0 HE3 LYS A 1 -0.350 -4.657 -6.706 1.00 41.25 H new ATOM 0 HZ1 LYS A 1 0.988 -6.650 -6.906 1.00 4.24 H new ATOM 0 HZ2 LYS A 1 1.959 -5.275 -7.131 1.00 4.24 H new ATOM 0 HZ3 LYS A 1 2.021 -6.127 -5.664 1.00 4.24 H new ATOM 23 N VAL A 2 3.373 -0.975 -1.112 1.00 5.52 N ATOM 24 CA VAL A 2 4.213 0.217 -1.068 1.00 63.51 C ATOM 25 C VAL A 2 5.664 -0.145 -0.769 1.00 50.43 C ATOM 26 O VAL A 2 6.588 0.429 -1.344 1.00 24.22 O ATOM 27 CB VAL A 2 3.715 1.216 -0.007 1.00 24.31 C ATOM 28 CG1 VAL A 2 4.731 2.329 0.197 1.00 44.23 C ATOM 29 CG2 VAL A 2 2.362 1.784 -0.405 1.00 14.24 C ATOM 0 H VAL A 2 3.729 -1.762 -0.569 1.00 5.52 H new ATOM 0 HA VAL A 2 4.153 0.684 -2.051 1.00 63.51 H new ATOM 0 HB VAL A 2 3.597 0.687 0.939 1.00 24.31 H new ATOM 0 HG11 VAL A 2 4.362 3.025 0.950 1.00 44.23 H new ATOM 0 HG12 VAL A 2 5.677 1.902 0.530 1.00 44.23 H new ATOM 0 HG13 VAL A 2 4.884 2.859 -0.743 1.00 44.23 H new ATOM 0 HG21 VAL A 2 2.025 2.488 0.356 1.00 14.24 H new ATOM 0 HG22 VAL A 2 2.451 2.299 -1.362 1.00 14.24 H new ATOM 0 HG23 VAL A 2 1.639 0.973 -0.495 1.00 14.24 H new ATOM 39 N GLY A 3 5.856 -1.101 0.134 1.00 1.25 N ATOM 40 CA GLY A 3 7.197 -1.523 0.494 1.00 2.11 C ATOM 41 C GLY A 3 7.864 -2.332 -0.601 1.00 13.11 C ATOM 42 O GLY A 3 9.069 -2.580 -0.554 1.00 13.31 O ATOM 0 H GLY A 3 5.107 -1.591 0.623 1.00 1.25 H new ATOM 0 HA2 GLY A 3 7.804 -0.645 0.714 1.00 2.11 H new ATOM 0 HA3 GLY A 3 7.155 -2.118 1.406 1.00 2.11 H new ATOM 46 N PHE A 4 7.078 -2.746 -1.590 1.00 23.55 N ATOM 47 CA PHE A 4 7.599 -3.535 -2.700 1.00 40.12 C ATOM 48 C PHE A 4 8.176 -2.631 -3.786 1.00 14.22 C ATOM 49 O PHE A 4 9.222 -2.925 -4.363 1.00 62.25 O ATOM 50 CB PHE A 4 6.496 -4.417 -3.288 1.00 70.33 C ATOM 51 CG PHE A 4 5.572 -4.991 -2.253 1.00 34.31 C ATOM 52 CD1 PHE A 4 4.546 -4.227 -1.720 1.00 45.40 C ATOM 53 CD2 PHE A 4 5.728 -6.296 -1.812 1.00 43.41 C ATOM 54 CE1 PHE A 4 3.694 -4.752 -0.767 1.00 52.13 C ATOM 55 CE2 PHE A 4 4.879 -6.826 -0.860 1.00 74.31 C ATOM 56 CZ PHE A 4 3.861 -6.053 -0.336 1.00 71.21 C ATOM 0 H PHE A 4 6.079 -2.548 -1.645 1.00 23.55 H new ATOM 0 HA PHE A 4 8.398 -4.170 -2.318 1.00 40.12 H new ATOM 0 HB2 PHE A 4 5.913 -3.831 -3.999 1.00 70.33 H new ATOM 0 HB3 PHE A 4 6.954 -5.233 -3.847 1.00 70.33 H new ATOM 0 HD1 PHE A 4 4.411 -3.209 -2.054 1.00 45.40 H new ATOM 0 HD2 PHE A 4 6.522 -6.905 -2.217 1.00 43.41 H new ATOM 0 HE1 PHE A 4 2.899 -4.145 -0.360 1.00 52.13 H new ATOM 0 HE2 PHE A 4 5.011 -7.844 -0.525 1.00 74.31 H new ATOM 0 HZ PHE A 4 3.197 -6.466 0.409 1.00 71.21 H new ATOM 66 N PHE A 5 7.484 -1.529 -4.058 1.00 45.14 N ATOM 67 CA PHE A 5 7.926 -0.582 -5.075 1.00 51.35 C ATOM 68 C PHE A 5 9.194 0.141 -4.631 1.00 41.45 C ATOM 69 O PHE A 5 10.047 0.483 -5.451 1.00 1.42 O ATOM 70 CB PHE A 5 6.821 0.436 -5.369 1.00 23.32 C ATOM 71 CG PHE A 5 5.483 -0.192 -5.634 1.00 31.33 C ATOM 72 CD1 PHE A 5 4.677 -0.606 -4.585 1.00 50.43 C ATOM 73 CD2 PHE A 5 5.031 -0.370 -6.931 1.00 51.35 C ATOM 74 CE1 PHE A 5 3.445 -1.184 -4.826 1.00 14.54 C ATOM 75 CE2 PHE A 5 3.799 -0.946 -7.178 1.00 23.51 C ATOM 76 CZ PHE A 5 3.006 -1.355 -6.124 1.00 32.12 C ATOM 0 H PHE A 5 6.616 -1.270 -3.589 1.00 45.14 H new ATOM 0 HA PHE A 5 8.147 -1.141 -5.984 1.00 51.35 H new ATOM 0 HB2 PHE A 5 6.732 1.118 -4.524 1.00 23.32 H new ATOM 0 HB3 PHE A 5 7.110 1.035 -6.233 1.00 23.32 H new ATOM 0 HD1 PHE A 5 5.016 -0.475 -3.568 1.00 50.43 H new ATOM 0 HD2 PHE A 5 5.648 -0.055 -7.759 1.00 51.35 H new ATOM 0 HE1 PHE A 5 2.826 -1.502 -4.000 1.00 14.54 H new ATOM 0 HE2 PHE A 5 3.457 -1.076 -8.194 1.00 23.51 H new ATOM 0 HZ PHE A 5 2.044 -1.808 -6.315 1.00 32.12 H new ATOM 86 N LYS A 6 9.311 0.372 -3.328 1.00 70.21 N ATOM 87 CA LYS A 6 10.474 1.053 -2.772 1.00 50.44 C ATOM 88 C LYS A 6 11.764 0.353 -3.187 1.00 3.24 C ATOM 89 O LYS A 6 12.802 0.993 -3.356 1.00 1.52 O ATOM 90 CB LYS A 6 10.378 1.108 -1.246 1.00 70.31 C ATOM 91 CG LYS A 6 9.351 2.104 -0.736 1.00 42.13 C ATOM 92 CD LYS A 6 9.672 3.518 -1.191 1.00 64.14 C ATOM 93 CE LYS A 6 8.940 4.554 -0.352 1.00 70.51 C ATOM 94 NZ LYS A 6 9.781 5.052 0.771 1.00 12.42 N ATOM 0 H LYS A 6 8.613 0.097 -2.636 1.00 70.21 H new ATOM 0 HA LYS A 6 10.491 2.070 -3.165 1.00 50.44 H new ATOM 0 HB2 LYS A 6 10.127 0.116 -0.870 1.00 70.31 H new ATOM 0 HB3 LYS A 6 11.355 1.366 -0.838 1.00 70.31 H new ATOM 0 HG2 LYS A 6 8.361 1.822 -1.093 1.00 42.13 H new ATOM 0 HG3 LYS A 6 9.319 2.070 0.353 1.00 42.13 H new ATOM 0 HD2 LYS A 6 10.747 3.688 -1.124 1.00 64.14 H new ATOM 0 HD3 LYS A 6 9.395 3.636 -2.239 1.00 64.14 H new ATOM 0 HE2 LYS A 6 8.646 5.391 -0.984 1.00 70.51 H new ATOM 0 HE3 LYS A 6 8.024 4.118 0.046 1.00 70.51 H new ATOM 0 HZ1 LYS A 6 9.247 5.756 1.319 1.00 12.42 H new ATOM 0 HZ2 LYS A 6 10.041 4.257 1.389 1.00 12.42 H new ATOM 0 HZ3 LYS A 6 10.643 5.491 0.391 1.00 12.42 H new ATOM 108 N ARG A 7 11.692 -0.964 -3.349 1.00 54.24 N ATOM 109 CA ARG A 7 12.854 -1.750 -3.744 1.00 61.12 C ATOM 110 C ARG A 7 12.688 -2.292 -5.161 1.00 21.22 C ATOM 111 O ARG A 7 13.661 -2.693 -5.799 1.00 73.05 O ATOM 112 CB ARG A 7 13.070 -2.906 -2.766 1.00 62.52 C ATOM 113 CG ARG A 7 14.046 -2.583 -1.647 1.00 24.11 C ATOM 114 CD ARG A 7 13.340 -1.957 -0.455 1.00 33.11 C ATOM 115 NE ARG A 7 13.747 -0.571 -0.243 1.00 40.32 N ATOM 116 CZ ARG A 7 14.894 -0.221 0.328 1.00 1.21 C ATOM 117 NH1 ARG A 7 15.743 -1.151 0.742 1.00 21.13 N ATOM 118 NH2 ARG A 7 15.194 1.062 0.486 1.00 50.13 N ATOM 0 H ARG A 7 10.841 -1.509 -3.213 1.00 54.24 H new ATOM 0 HA ARG A 7 13.727 -1.098 -3.723 1.00 61.12 H new ATOM 0 HB2 ARG A 7 12.111 -3.186 -2.330 1.00 62.52 H new ATOM 0 HB3 ARG A 7 13.436 -3.773 -3.316 1.00 62.52 H new ATOM 0 HG2 ARG A 7 14.555 -3.494 -1.332 1.00 24.11 H new ATOM 0 HG3 ARG A 7 14.812 -1.901 -2.017 1.00 24.11 H new ATOM 0 HD2 ARG A 7 12.262 -1.998 -0.610 1.00 33.11 H new ATOM 0 HD3 ARG A 7 13.556 -2.539 0.441 1.00 33.11 H new ATOM 0 HE ARG A 7 13.116 0.169 -0.550 1.00 40.32 H new ATOM 0 HH11 ARG A 7 15.516 -2.138 0.622 1.00 21.13 H new ATOM 0 HH12 ARG A 7 16.623 -0.879 1.180 1.00 21.13 H new ATOM 0 HH21 ARG A 7 14.543 1.781 0.169 1.00 50.13 H new ATOM 0 HH22 ARG A 7 16.075 1.329 0.925 1.00 50.13 H new ATOM 132 N GLN A 8 11.450 -2.301 -5.644 1.00 61.41 N ATOM 133 CA GLN A 8 11.157 -2.795 -6.984 1.00 64.54 C ATOM 134 C GLN A 8 11.220 -1.666 -8.007 1.00 14.52 C ATOM 135 O GLN A 8 11.801 -1.818 -9.081 1.00 62.42 O ATOM 136 CB GLN A 8 9.777 -3.454 -7.018 1.00 22.11 C ATOM 137 CG GLN A 8 9.470 -4.156 -8.331 1.00 14.40 C ATOM 138 CD GLN A 8 8.136 -3.737 -8.918 1.00 1.20 C ATOM 139 OE1 GLN A 8 8.036 -3.434 -10.107 1.00 50.33 O ATOM 140 NE2 GLN A 8 7.102 -3.718 -8.085 1.00 41.31 N ATOM 0 H GLN A 8 10.634 -1.972 -5.128 1.00 61.41 H new ATOM 0 HA GLN A 8 11.912 -3.537 -7.243 1.00 64.54 H new ATOM 0 HB2 GLN A 8 9.708 -4.176 -6.205 1.00 22.11 H new ATOM 0 HB3 GLN A 8 9.016 -2.695 -6.835 1.00 22.11 H new ATOM 0 HG2 GLN A 8 10.262 -3.940 -9.048 1.00 14.40 H new ATOM 0 HG3 GLN A 8 9.470 -5.234 -8.171 1.00 14.40 H new ATOM 0 HE21 GLN A 8 7.230 -3.977 -7.107 1.00 41.31 H new ATOM 0 HE22 GLN A 8 6.179 -3.444 -8.423 1.00 41.31 H new ATOM 149 N TYR A 9 10.617 -0.532 -7.666 1.00 32.13 N ATOM 150 CA TYR A 9 10.601 0.623 -8.555 1.00 43.13 C ATOM 151 C TYR A 9 12.005 1.195 -8.730 1.00 72.12 C ATOM 152 O TYR A 9 12.403 1.570 -9.833 1.00 52.03 O ATOM 153 CB TYR A 9 9.664 1.701 -8.009 1.00 53.21 C ATOM 154 CG TYR A 9 9.582 2.932 -8.884 1.00 35.14 C ATOM 155 CD1 TYR A 9 10.649 3.816 -8.975 1.00 63.12 C ATOM 156 CD2 TYR A 9 8.436 3.210 -9.619 1.00 71.02 C ATOM 157 CE1 TYR A 9 10.578 4.942 -9.772 1.00 61.13 C ATOM 158 CE2 TYR A 9 8.356 4.333 -10.420 1.00 64.22 C ATOM 159 CZ TYR A 9 9.430 5.196 -10.493 1.00 32.10 C ATOM 160 OH TYR A 9 9.356 6.316 -11.289 1.00 75.43 O ATOM 0 H TYR A 9 10.133 -0.389 -6.780 1.00 32.13 H new ATOM 0 HA TYR A 9 10.237 0.295 -9.529 1.00 43.13 H new ATOM 0 HB2 TYR A 9 8.665 1.279 -7.895 1.00 53.21 H new ATOM 0 HB3 TYR A 9 10.001 1.994 -7.015 1.00 53.21 H new ATOM 0 HD1 TYR A 9 11.550 3.620 -8.413 1.00 63.12 H new ATOM 0 HD2 TYR A 9 7.593 2.537 -9.563 1.00 71.02 H new ATOM 0 HE1 TYR A 9 11.417 5.620 -9.830 1.00 61.13 H new ATOM 0 HE2 TYR A 9 7.458 4.534 -10.986 1.00 64.22 H new ATOM 0 HH TYR A 9 8.481 6.347 -11.729 1.00 75.43 H new ATOM 170 N LYS A 10 12.752 1.258 -7.633 1.00 73.11 N ATOM 171 CA LYS A 10 14.112 1.781 -7.662 1.00 42.52 C ATOM 172 C LYS A 10 15.042 0.838 -8.418 1.00 25.45 C ATOM 173 O LYS A 10 15.917 1.279 -9.162 1.00 71.24 O ATOM 174 CB LYS A 10 14.630 1.993 -6.238 1.00 31.14 C ATOM 175 CG LYS A 10 13.664 2.755 -5.346 1.00 63.24 C ATOM 176 CD LYS A 10 13.567 4.216 -5.751 1.00 4.34 C ATOM 177 CE LYS A 10 13.525 5.129 -4.535 1.00 11.22 C ATOM 178 NZ LYS A 10 13.625 6.565 -4.916 1.00 4.33 N ATOM 0 H LYS A 10 12.438 0.953 -6.712 1.00 73.11 H new ATOM 0 HA LYS A 10 14.095 2.739 -8.182 1.00 42.52 H new ATOM 0 HB2 LYS A 10 14.838 1.022 -5.788 1.00 31.14 H new ATOM 0 HB3 LYS A 10 15.575 2.534 -6.281 1.00 31.14 H new ATOM 0 HG2 LYS A 10 12.677 2.295 -5.400 1.00 63.24 H new ATOM 0 HG3 LYS A 10 13.992 2.685 -4.309 1.00 63.24 H new ATOM 0 HD2 LYS A 10 14.421 4.479 -6.376 1.00 4.34 H new ATOM 0 HD3 LYS A 10 12.672 4.369 -6.354 1.00 4.34 H new ATOM 0 HE2 LYS A 10 12.597 4.962 -3.988 1.00 11.22 H new ATOM 0 HE3 LYS A 10 14.343 4.874 -3.861 1.00 11.22 H new ATOM 0 HZ1 LYS A 10 13.593 7.154 -4.060 1.00 4.33 H new ATOM 0 HZ2 LYS A 10 14.522 6.730 -5.416 1.00 4.33 H new ATOM 0 HZ3 LYS A 10 12.830 6.815 -5.539 1.00 4.33 H new ATOM 192 N GLU A 11 14.846 -0.462 -8.221 1.00 23.42 N ATOM 193 CA GLU A 11 15.668 -1.467 -8.885 1.00 22.32 C ATOM 194 C GLU A 11 15.247 -1.639 -10.341 1.00 50.14 C ATOM 195 O GLU A 11 16.036 -2.076 -11.179 1.00 54.41 O ATOM 196 CB GLU A 11 15.567 -2.807 -8.152 1.00 13.30 C ATOM 197 CG GLU A 11 14.336 -3.615 -8.529 1.00 4.02 C ATOM 198 CD GLU A 11 14.255 -4.934 -7.786 1.00 20.33 C ATOM 199 OE1 GLU A 11 14.999 -5.106 -6.798 1.00 21.41 O ATOM 200 OE2 GLU A 11 13.446 -5.795 -8.193 1.00 2.44 O ATOM 0 H GLU A 11 14.126 -0.844 -7.608 1.00 23.42 H new ATOM 0 HA GLU A 11 16.703 -1.125 -8.862 1.00 22.32 H new ATOM 0 HB2 GLU A 11 16.458 -3.397 -8.366 1.00 13.30 H new ATOM 0 HB3 GLU A 11 15.556 -2.624 -7.078 1.00 13.30 H new ATOM 0 HG2 GLU A 11 13.442 -3.028 -8.318 1.00 4.02 H new ATOM 0 HG3 GLU A 11 14.346 -3.807 -9.602 1.00 4.02 H new ATOM 207 N MET A 12 13.998 -1.292 -10.635 1.00 31.33 N ATOM 208 CA MET A 12 13.472 -1.407 -11.990 1.00 34.11 C ATOM 209 C MET A 12 13.834 -0.180 -12.820 1.00 3.22 C ATOM 210 O MET A 12 13.864 -0.237 -14.049 1.00 0.02 O ATOM 211 CB MET A 12 11.952 -1.584 -11.957 1.00 3.14 C ATOM 212 CG MET A 12 11.513 -3.015 -11.693 1.00 53.02 C ATOM 213 SD MET A 12 11.400 -3.996 -13.202 1.00 14.30 S ATOM 214 CE MET A 12 12.542 -5.324 -12.829 1.00 34.14 C ATOM 0 H MET A 12 13.332 -0.929 -9.953 1.00 31.33 H new ATOM 0 HA MET A 12 13.923 -2.284 -12.454 1.00 34.11 H new ATOM 0 HB2 MET A 12 11.536 -0.937 -11.185 1.00 3.14 H new ATOM 0 HB3 MET A 12 11.535 -1.254 -12.909 1.00 3.14 H new ATOM 0 HG2 MET A 12 12.218 -3.487 -11.009 1.00 53.02 H new ATOM 0 HG3 MET A 12 10.543 -3.008 -11.195 1.00 53.02 H new ATOM 0 HE1 MET A 12 12.582 -6.016 -13.670 1.00 34.14 H new ATOM 0 HE2 MET A 12 13.535 -4.911 -12.651 1.00 34.14 H new ATOM 0 HE3 MET A 12 12.205 -5.854 -11.938 1.00 34.14 H new ATOM 224 N MET A 13 14.109 0.929 -12.140 1.00 71.30 N ATOM 225 CA MET A 13 14.470 2.169 -12.816 1.00 5.42 C ATOM 226 C MET A 13 15.966 2.210 -13.114 1.00 52.13 C ATOM 227 O MET A 13 16.387 2.731 -14.146 1.00 63.24 O ATOM 228 CB MET A 13 14.076 3.375 -11.960 1.00 63.22 C ATOM 229 CG MET A 13 13.812 4.634 -12.770 1.00 10.15 C ATOM 230 SD MET A 13 12.240 4.576 -13.651 1.00 0.12 S ATOM 231 CE MET A 13 12.331 6.089 -14.606 1.00 23.42 C ATOM 0 H MET A 13 14.089 0.994 -11.122 1.00 71.30 H new ATOM 0 HA MET A 13 13.928 2.210 -13.761 1.00 5.42 H new ATOM 0 HB2 MET A 13 13.182 3.127 -11.387 1.00 63.22 H new ATOM 0 HB3 MET A 13 14.870 3.575 -11.241 1.00 63.22 H new ATOM 0 HG2 MET A 13 13.820 5.498 -12.105 1.00 10.15 H new ATOM 0 HG3 MET A 13 14.621 4.777 -13.487 1.00 10.15 H new ATOM 0 HE1 MET A 13 11.427 6.196 -15.206 1.00 23.42 H new ATOM 0 HE2 MET A 13 12.421 6.940 -13.931 1.00 23.42 H new ATOM 0 HE3 MET A 13 13.200 6.053 -15.263 1.00 23.42 H new ATOM 241 N GLU A 14 16.762 1.658 -12.204 1.00 32.20 N ATOM 242 CA GLU A 14 18.210 1.633 -12.371 1.00 2.01 C ATOM 243 C GLU A 14 18.625 0.547 -13.359 1.00 45.03 C ATOM 244 O GLU A 14 19.683 0.633 -13.982 1.00 61.32 O ATOM 245 CB GLU A 14 18.897 1.401 -11.024 1.00 3.55 C ATOM 246 CG GLU A 14 18.513 0.088 -10.362 1.00 43.52 C ATOM 247 CD GLU A 14 19.552 -0.996 -10.573 1.00 34.41 C ATOM 248 OE1 GLU A 14 20.751 -0.719 -10.364 1.00 31.44 O ATOM 249 OE2 GLU A 14 19.164 -2.123 -10.947 1.00 73.11 O ATOM 0 H GLU A 14 16.429 1.222 -11.344 1.00 32.20 H new ATOM 0 HA GLU A 14 18.521 2.599 -12.768 1.00 2.01 H new ATOM 0 HB2 GLU A 14 19.977 1.423 -11.168 1.00 3.55 H new ATOM 0 HB3 GLU A 14 18.648 2.223 -10.353 1.00 3.55 H new ATOM 0 HG2 GLU A 14 18.375 0.251 -9.293 1.00 43.52 H new ATOM 0 HG3 GLU A 14 17.556 -0.249 -10.759 1.00 43.52 H new ATOM 256 N GLU A 15 17.785 -0.474 -13.496 1.00 14.50 N ATOM 257 CA GLU A 15 18.065 -1.577 -14.407 1.00 42.21 C ATOM 258 C GLU A 15 17.715 -1.199 -15.844 1.00 2.35 C ATOM 259 O GLU A 15 18.338 -1.676 -16.791 1.00 71.05 O ATOM 260 CB GLU A 15 17.281 -2.823 -13.991 1.00 23.21 C ATOM 261 CG GLU A 15 15.810 -2.771 -14.368 1.00 22.14 C ATOM 262 CD GLU A 15 15.520 -3.469 -15.682 1.00 54.42 C ATOM 263 OE1 GLU A 15 16.125 -4.531 -15.937 1.00 54.35 O ATOM 264 OE2 GLU A 15 14.686 -2.952 -16.456 1.00 2.22 O ATOM 0 H GLU A 15 16.905 -0.560 -12.988 1.00 14.50 H new ATOM 0 HA GLU A 15 19.132 -1.794 -14.356 1.00 42.21 H new ATOM 0 HB2 GLU A 15 17.735 -3.699 -14.454 1.00 23.21 H new ATOM 0 HB3 GLU A 15 17.366 -2.952 -12.912 1.00 23.21 H new ATOM 0 HG2 GLU A 15 15.219 -3.233 -13.577 1.00 22.14 H new ATOM 0 HG3 GLU A 15 15.493 -1.730 -14.436 1.00 22.14 H new ATOM 271 N ALA A 16 16.714 -0.338 -15.995 1.00 72.23 N ATOM 272 CA ALA A 16 16.281 0.105 -17.315 1.00 3.53 C ATOM 273 C ALA A 16 16.948 1.422 -17.697 1.00 45.30 C ATOM 274 O ALA A 16 16.865 1.861 -18.843 1.00 41.22 O ATOM 275 CB ALA A 16 14.767 0.248 -17.353 1.00 51.14 C ATOM 0 H ALA A 16 16.188 0.066 -15.220 1.00 72.23 H new ATOM 0 HA ALA A 16 16.582 -0.650 -18.042 1.00 3.53 H new ATOM 0 HB1 ALA A 16 14.458 0.579 -18.344 1.00 51.14 H new ATOM 0 HB2 ALA A 16 14.305 -0.714 -17.131 1.00 51.14 H new ATOM 0 HB3 ALA A 16 14.452 0.981 -16.611 1.00 51.14 H new ATOM 281 N ASN A 17 17.610 2.048 -16.729 1.00 11.21 N ATOM 282 CA ASN A 17 18.291 3.316 -16.964 1.00 55.45 C ATOM 283 C ASN A 17 19.699 3.086 -17.504 1.00 30.22 C ATOM 284 O ASN A 17 20.372 4.022 -17.932 1.00 1.31 O ATOM 285 CB ASN A 17 18.355 4.133 -15.672 1.00 34.51 C ATOM 286 CG ASN A 17 17.211 5.122 -15.555 1.00 72.54 C ATOM 287 OD1 ASN A 17 17.359 6.192 -14.966 1.00 10.11 O ATOM 288 ND2 ASN A 17 16.062 4.766 -16.118 1.00 51.14 N ATOM 0 H ASN A 17 17.689 1.698 -15.774 1.00 11.21 H new ATOM 0 HA ASN A 17 17.722 3.872 -17.709 1.00 55.45 H new ATOM 0 HB2 ASN A 17 18.336 3.457 -14.817 1.00 34.51 H new ATOM 0 HB3 ASN A 17 19.302 4.671 -15.632 1.00 34.51 H new ATOM 0 HD21 ASN A 17 15.257 5.390 -16.072 1.00 51.14 H new ATOM 0 HD22 ASN A 17 15.985 3.868 -16.596 1.00 51.14 H new ATOM 295 N GLY A 18 20.138 1.831 -17.480 1.00 70.11 N ATOM 296 CA GLY A 18 21.463 1.499 -17.970 1.00 3.34 C ATOM 297 C GLY A 18 22.339 0.879 -16.899 1.00 14.24 C ATOM 298 O GLY A 18 23.517 1.215 -16.781 1.00 33.34 O ATOM 0 H GLY A 18 19.600 1.039 -17.130 1.00 70.11 H new ATOM 0 HA2 GLY A 18 21.374 0.807 -18.808 1.00 3.34 H new ATOM 0 HA3 GLY A 18 21.943 2.401 -18.350 1.00 3.34 H new ATOM 302 N GLN A 19 21.761 -0.026 -16.116 1.00 21.35 N ATOM 303 CA GLN A 19 22.497 -0.692 -15.047 1.00 72.33 C ATOM 304 C GLN A 19 23.843 -1.202 -15.550 1.00 25.33 C ATOM 305 O GLN A 19 24.787 -1.359 -14.774 1.00 70.32 O ATOM 306 CB GLN A 19 21.677 -1.853 -14.482 1.00 21.42 C ATOM 307 CG GLN A 19 22.517 -2.899 -13.766 1.00 33.01 C ATOM 308 CD GLN A 19 21.712 -3.713 -12.771 1.00 42.44 C ATOM 309 OE1 GLN A 19 20.663 -4.263 -13.107 1.00 21.14 O ATOM 310 NE2 GLN A 19 22.201 -3.793 -11.539 1.00 72.13 N ATOM 0 H GLN A 19 20.786 -0.315 -16.201 1.00 21.35 H new ATOM 0 HA GLN A 19 22.677 0.035 -14.255 1.00 72.33 H new ATOM 0 HB2 GLN A 19 20.934 -1.459 -13.789 1.00 21.42 H new ATOM 0 HB3 GLN A 19 21.132 -2.332 -15.295 1.00 21.42 H new ATOM 0 HG2 GLN A 19 22.962 -3.569 -14.502 1.00 33.01 H new ATOM 0 HG3 GLN A 19 23.339 -2.406 -13.246 1.00 33.01 H new ATOM 0 HE21 GLN A 19 23.074 -3.321 -11.305 1.00 72.13 H new ATOM 0 HE22 GLN A 19 21.703 -4.327 -10.826 1.00 72.13 H new ATOM 319 N ILE A 20 23.925 -1.459 -16.851 1.00 21.32 N ATOM 320 CA ILE A 20 25.157 -1.951 -17.456 1.00 14.10 C ATOM 321 C ILE A 20 25.651 -1.004 -18.544 1.00 54.32 C ATOM 322 O ILE A 20 26.772 -1.135 -19.033 1.00 4.41 O ATOM 323 CB ILE A 20 24.966 -3.354 -18.061 1.00 34.43 C ATOM 324 CG1 ILE A 20 23.840 -4.097 -17.337 1.00 4.43 C ATOM 325 CG2 ILE A 20 26.263 -4.145 -17.985 1.00 43.21 C ATOM 326 CD1 ILE A 20 22.467 -3.811 -17.902 1.00 14.24 C ATOM 0 H ILE A 20 23.153 -1.335 -17.506 1.00 21.32 H new ATOM 0 HA ILE A 20 25.900 -2.006 -16.660 1.00 14.10 H new ATOM 0 HB ILE A 20 24.690 -3.246 -19.110 1.00 34.43 H new ATOM 0 HG12 ILE A 20 24.030 -5.169 -17.390 1.00 4.43 H new ATOM 0 HG13 ILE A 20 23.854 -3.823 -16.282 1.00 4.43 H new ATOM 0 HG21 ILE A 20 26.112 -5.134 -18.417 1.00 43.21 H new ATOM 0 HG22 ILE A 20 27.041 -3.622 -18.541 1.00 43.21 H new ATOM 0 HG23 ILE A 20 26.567 -4.246 -16.943 1.00 43.21 H new ATOM 0 HD11 ILE A 20 21.719 -4.371 -17.341 1.00 14.24 H new ATOM 0 HD12 ILE A 20 22.256 -2.744 -17.824 1.00 14.24 H new ATOM 0 HD13 ILE A 20 22.435 -4.111 -18.949 1.00 14.24 H new ATOM 338 N ALA A 21 24.805 -0.048 -18.918 1.00 25.52 N ATOM 339 CA ALA A 21 25.157 0.924 -19.945 1.00 63.33 C ATOM 340 C ALA A 21 25.448 2.289 -19.332 1.00 51.45 C ATOM 341 O ALA A 21 25.126 2.558 -18.175 1.00 10.40 O ATOM 342 CB ALA A 21 24.042 1.031 -20.974 1.00 54.32 C ATOM 0 H ALA A 21 23.872 0.073 -18.525 1.00 25.52 H new ATOM 0 HA ALA A 21 26.063 0.579 -20.443 1.00 63.33 H new ATOM 0 HB1 ALA A 21 24.318 1.761 -21.735 1.00 54.32 H new ATOM 0 HB2 ALA A 21 23.885 0.059 -21.443 1.00 54.32 H new ATOM 0 HB3 ALA A 21 23.123 1.350 -20.483 1.00 54.32 H new ATOM 348 N PRO A 22 26.072 3.174 -20.125 1.00 33.22 N ATOM 349 CA PRO A 22 26.420 4.527 -19.681 1.00 35.13 C ATOM 350 C PRO A 22 25.190 5.411 -19.497 1.00 25.51 C ATOM 351 O PRO A 22 25.297 6.551 -19.047 1.00 20.32 O ATOM 352 CB PRO A 22 27.296 5.059 -20.818 1.00 15.14 C ATOM 353 CG PRO A 22 26.870 4.285 -22.018 1.00 4.25 C ATOM 354 CD PRO A 22 26.485 2.921 -21.515 1.00 40.24 C ATOM 0 HA PRO A 22 26.915 4.523 -18.710 1.00 35.13 H new ATOM 0 HB2 PRO A 22 27.148 6.129 -20.964 1.00 15.14 H new ATOM 0 HB3 PRO A 22 28.355 4.909 -20.606 1.00 15.14 H new ATOM 0 HG2 PRO A 22 26.030 4.769 -22.516 1.00 4.25 H new ATOM 0 HG3 PRO A 22 27.678 4.219 -22.747 1.00 4.25 H new ATOM 0 HD2 PRO A 22 25.675 2.490 -22.103 1.00 40.24 H new ATOM 0 HD3 PRO A 22 27.321 2.223 -21.565 1.00 40.24 H new ATOM 362 N GLU A 23 24.025 4.876 -19.848 1.00 30.13 N ATOM 363 CA GLU A 23 22.776 5.618 -19.721 1.00 20.20 C ATOM 364 C GLU A 23 22.474 5.929 -18.258 1.00 2.11 C ATOM 365 O GLU A 23 21.923 6.981 -17.937 1.00 50.12 O ATOM 366 CB GLU A 23 21.621 4.823 -20.334 1.00 13.44 C ATOM 367 CG GLU A 23 21.510 4.975 -21.841 1.00 53.23 C ATOM 368 CD GLU A 23 21.719 3.666 -22.577 1.00 32.45 C ATOM 369 OE1 GLU A 23 20.936 2.721 -22.342 1.00 4.31 O ATOM 370 OE2 GLU A 23 22.666 3.586 -23.387 1.00 74.21 O ATOM 0 H GLU A 23 23.920 3.933 -20.222 1.00 30.13 H new ATOM 0 HA GLU A 23 22.886 6.560 -20.259 1.00 20.20 H new ATOM 0 HB2 GLU A 23 21.749 3.768 -20.092 1.00 13.44 H new ATOM 0 HB3 GLU A 23 20.686 5.144 -19.875 1.00 13.44 H new ATOM 0 HG2 GLU A 23 20.527 5.375 -22.091 1.00 53.23 H new ATOM 0 HG3 GLU A 23 22.246 5.702 -22.184 1.00 53.23 H new ATOM 377 N ASN A 24 22.839 5.005 -17.375 1.00 5.31 N ATOM 378 CA ASN A 24 22.607 5.180 -15.946 1.00 21.23 C ATOM 379 C ASN A 24 23.150 6.523 -15.466 1.00 60.43 C ATOM 380 O ASN A 24 24.359 6.698 -15.317 1.00 55.14 O ATOM 381 CB ASN A 24 23.261 4.042 -15.159 1.00 3.31 C ATOM 382 CG ASN A 24 22.298 3.378 -14.194 1.00 70.25 C ATOM 383 OD1 ASN A 24 22.465 3.460 -12.978 1.00 22.35 O ATOM 384 ND2 ASN A 24 21.283 2.715 -14.736 1.00 34.45 N ATOM 0 H ASN A 24 23.296 4.128 -17.624 1.00 5.31 H new ATOM 0 HA ASN A 24 21.531 5.161 -15.773 1.00 21.23 H new ATOM 0 HB2 ASN A 24 23.645 3.296 -15.855 1.00 3.31 H new ATOM 0 HB3 ASN A 24 24.115 4.431 -14.605 1.00 3.31 H new ATOM 0 HD21 ASN A 24 20.602 2.247 -14.138 1.00 34.45 H new ATOM 0 HD22 ASN A 24 21.184 2.674 -15.750 1.00 34.45 H new