USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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 X(o=0,f=0) 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 -126:sc= -0.208 (180deg=-1.97!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.55 F(o=-1.3,f=-0.55) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= 0.195 F(o=-2.2,f=0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.612 -1.986 -0.298 1.00 2.45 N ATOM 2 CA LYS A 1 1.445 -1.936 -1.494 1.00 34.24 C ATOM 3 C LYS A 1 2.317 -0.685 -1.498 1.00 54.34 C ATOM 4 O LYS A 1 1.970 0.323 -2.114 1.00 51.41 O ATOM 5 CB LYS A 1 0.571 -1.967 -2.750 1.00 12.44 C ATOM 6 CG LYS A 1 0.732 -3.233 -3.572 1.00 61.23 C ATOM 7 CD LYS A 1 -0.366 -4.239 -3.268 1.00 44.04 C ATOM 8 CE LYS A 1 -0.466 -5.300 -4.354 1.00 3.31 C ATOM 9 NZ LYS A 1 0.658 -6.274 -4.282 1.00 70.35 N ATOM 0 H1 LYS A 1 0.028 -2.846 -0.318 1.00 2.45 H new ATOM 0 H2 LYS A 1 1.218 -1.999 0.547 1.00 2.45 H new ATOM 0 H3 LYS A 1 -0.005 -1.149 -0.269 1.00 2.45 H new ATOM 0 HA LYS A 1 2.096 -2.810 -1.490 1.00 34.24 H new ATOM 0 HB2 LYS A 1 -0.474 -1.864 -2.458 1.00 12.44 H new ATOM 0 HB3 LYS A 1 0.814 -1.106 -3.373 1.00 12.44 H new ATOM 0 HG2 LYS A 1 0.715 -2.984 -4.633 1.00 61.23 H new ATOM 0 HG3 LYS A 1 1.704 -3.681 -3.366 1.00 61.23 H new ATOM 0 HD2 LYS A 1 -0.168 -4.717 -2.308 1.00 44.04 H new ATOM 0 HD3 LYS A 1 -1.320 -3.721 -3.175 1.00 44.04 H new ATOM 0 HE2 LYS A 1 -1.413 -5.831 -4.257 1.00 3.31 H new ATOM 0 HE3 LYS A 1 -0.468 -4.819 -5.332 1.00 3.31 H new ATOM 0 HZ1 LYS A 1 0.554 -6.981 -5.038 1.00 70.35 H new ATOM 0 HZ2 LYS A 1 1.561 -5.771 -4.400 1.00 70.35 H new ATOM 0 HZ3 LYS A 1 0.645 -6.751 -3.358 1.00 70.35 H new ATOM 23 N VAL A 2 3.451 -0.757 -0.809 1.00 11.51 N ATOM 24 CA VAL A 2 4.374 0.370 -0.736 1.00 71.20 C ATOM 25 C VAL A 2 5.795 -0.102 -0.452 1.00 24.14 C ATOM 26 O VAL A 2 6.758 0.420 -1.012 1.00 51.11 O ATOM 27 CB VAL A 2 3.950 1.373 0.353 1.00 2.11 C ATOM 28 CG1 VAL A 2 5.037 2.414 0.572 1.00 2.32 C ATOM 29 CG2 VAL A 2 2.632 2.036 -0.018 1.00 2.14 C ATOM 0 H VAL A 2 3.753 -1.584 -0.293 1.00 11.51 H new ATOM 0 HA VAL A 2 4.346 0.866 -1.706 1.00 71.20 H new ATOM 0 HB VAL A 2 3.807 0.830 1.287 1.00 2.11 H new ATOM 0 HG11 VAL A 2 4.720 3.114 1.345 1.00 2.32 H new ATOM 0 HG12 VAL A 2 5.956 1.920 0.885 1.00 2.32 H new ATOM 0 HG13 VAL A 2 5.215 2.955 -0.357 1.00 2.32 H new ATOM 0 HG21 VAL A 2 2.347 2.742 0.762 1.00 2.14 H new ATOM 0 HG22 VAL A 2 2.745 2.567 -0.963 1.00 2.14 H new ATOM 0 HG23 VAL A 2 1.858 1.275 -0.119 1.00 2.14 H new ATOM 39 N GLY A 3 5.920 -1.095 0.424 1.00 34.10 N ATOM 40 CA GLY A 3 7.227 -1.622 0.768 1.00 44.32 C ATOM 41 C GLY A 3 7.809 -2.490 -0.330 1.00 25.33 C ATOM 42 O GLY A 3 8.988 -2.845 -0.292 1.00 10.34 O ATOM 0 H GLY A 3 5.138 -1.544 0.902 1.00 34.10 H new ATOM 0 HA2 GLY A 3 7.907 -0.795 0.972 1.00 44.32 H new ATOM 0 HA3 GLY A 3 7.150 -2.205 1.686 1.00 44.32 H new ATOM 46 N PHE A 4 6.982 -2.836 -1.310 1.00 73.01 N ATOM 47 CA PHE A 4 7.420 -3.671 -2.422 1.00 64.31 C ATOM 48 C PHE A 4 8.054 -2.824 -3.522 1.00 34.01 C ATOM 49 O PHE A 4 9.077 -3.196 -4.096 1.00 5.12 O ATOM 50 CB PHE A 4 6.241 -4.464 -2.989 1.00 15.32 C ATOM 51 CG PHE A 4 5.283 -4.948 -1.937 1.00 41.54 C ATOM 52 CD1 PHE A 4 4.322 -4.098 -1.413 1.00 71.34 C ATOM 53 CD2 PHE A 4 5.345 -6.251 -1.473 1.00 32.52 C ATOM 54 CE1 PHE A 4 3.439 -4.540 -0.446 1.00 61.41 C ATOM 55 CE2 PHE A 4 4.464 -6.699 -0.506 1.00 65.21 C ATOM 56 CZ PHE A 4 3.511 -5.842 0.009 1.00 63.41 C ATOM 0 H PHE A 4 6.004 -2.551 -1.357 1.00 73.01 H new ATOM 0 HA PHE A 4 8.170 -4.368 -2.046 1.00 64.31 H new ATOM 0 HB2 PHE A 4 5.701 -3.839 -3.701 1.00 15.32 H new ATOM 0 HB3 PHE A 4 6.623 -5.321 -3.543 1.00 15.32 H new ATOM 0 HD1 PHE A 4 4.262 -3.078 -1.764 1.00 71.34 H new ATOM 0 HD2 PHE A 4 6.090 -6.925 -1.871 1.00 32.52 H new ATOM 0 HE1 PHE A 4 2.694 -3.868 -0.047 1.00 61.41 H new ATOM 0 HE2 PHE A 4 4.521 -7.718 -0.154 1.00 65.21 H new ATOM 0 HZ PHE A 4 2.823 -6.189 0.766 1.00 63.41 H new ATOM 66 N PHE A 5 7.437 -1.683 -3.811 1.00 34.11 N ATOM 67 CA PHE A 5 7.938 -0.783 -4.843 1.00 11.23 C ATOM 68 C PHE A 5 9.254 -0.142 -4.412 1.00 50.45 C ATOM 69 O PHE A 5 10.123 0.134 -5.239 1.00 44.34 O ATOM 70 CB PHE A 5 6.904 0.303 -5.148 1.00 42.20 C ATOM 71 CG PHE A 5 5.519 -0.233 -5.372 1.00 23.33 C ATOM 72 CD1 PHE A 5 4.695 -0.529 -4.298 1.00 12.20 C ATOM 73 CD2 PHE A 5 5.042 -0.442 -6.655 1.00 53.35 C ATOM 74 CE1 PHE A 5 3.420 -1.023 -4.501 1.00 63.42 C ATOM 75 CE2 PHE A 5 3.768 -0.936 -6.865 1.00 12.31 C ATOM 76 CZ PHE A 5 2.956 -1.226 -5.786 1.00 52.11 C ATOM 0 H PHE A 5 6.589 -1.360 -3.345 1.00 34.11 H new ATOM 0 HA PHE A 5 8.117 -1.368 -5.745 1.00 11.23 H new ATOM 0 HB2 PHE A 5 6.881 1.013 -4.322 1.00 42.20 H new ATOM 0 HB3 PHE A 5 7.219 0.855 -6.034 1.00 42.20 H new ATOM 0 HD1 PHE A 5 5.053 -0.372 -3.291 1.00 12.20 H new ATOM 0 HD2 PHE A 5 5.673 -0.216 -7.502 1.00 53.35 H new ATOM 0 HE1 PHE A 5 2.787 -1.250 -3.656 1.00 63.42 H new ATOM 0 HE2 PHE A 5 3.408 -1.095 -7.871 1.00 12.31 H new ATOM 0 HZ PHE A 5 1.960 -1.611 -5.947 1.00 52.11 H new ATOM 86 N LYS A 6 9.393 0.094 -3.112 1.00 62.32 N ATOM 87 CA LYS A 6 10.602 0.702 -2.569 1.00 61.33 C ATOM 88 C LYS A 6 11.842 -0.074 -3.002 1.00 5.34 C ATOM 89 O LYS A 6 12.906 0.508 -3.217 1.00 52.01 O ATOM 90 CB LYS A 6 10.529 0.756 -1.042 1.00 15.33 C ATOM 91 CG LYS A 6 10.115 2.114 -0.501 1.00 5.13 C ATOM 92 CD LYS A 6 8.863 2.631 -1.189 1.00 21.03 C ATOM 93 CE LYS A 6 9.184 3.760 -2.156 1.00 1.33 C ATOM 94 NZ LYS A 6 8.439 3.622 -3.437 1.00 74.13 N ATOM 0 H LYS A 6 8.683 -0.127 -2.414 1.00 62.32 H new ATOM 0 HA LYS A 6 10.675 1.717 -2.959 1.00 61.33 H new ATOM 0 HB2 LYS A 6 9.821 0.004 -0.694 1.00 15.33 H new ATOM 0 HB3 LYS A 6 11.503 0.492 -0.630 1.00 15.33 H new ATOM 0 HG2 LYS A 6 9.937 2.040 0.572 1.00 5.13 H new ATOM 0 HG3 LYS A 6 10.928 2.826 -0.641 1.00 5.13 H new ATOM 0 HD2 LYS A 6 8.380 1.816 -1.727 1.00 21.03 H new ATOM 0 HD3 LYS A 6 8.154 2.983 -0.440 1.00 21.03 H new ATOM 0 HE2 LYS A 6 8.937 4.716 -1.693 1.00 1.33 H new ATOM 0 HE3 LYS A 6 10.255 3.771 -2.358 1.00 1.33 H new ATOM 0 HZ1 LYS A 6 8.685 4.411 -4.069 1.00 74.13 H new ATOM 0 HZ2 LYS A 6 8.694 2.722 -3.891 1.00 74.13 H new ATOM 0 HZ3 LYS A 6 7.417 3.637 -3.247 1.00 74.13 H new ATOM 108 N ARG A 7 11.698 -1.389 -3.128 1.00 4.11 N ATOM 109 CA ARG A 7 12.807 -2.243 -3.535 1.00 23.31 C ATOM 110 C ARG A 7 12.591 -2.779 -4.947 1.00 74.50 C ATOM 111 O ARG A 7 13.532 -3.226 -5.602 1.00 73.31 O ATOM 112 CB ARG A 7 12.969 -3.407 -2.555 1.00 74.12 C ATOM 113 CG ARG A 7 11.858 -4.441 -2.649 1.00 43.23 C ATOM 114 CD ARG A 7 11.339 -4.827 -1.273 1.00 55.14 C ATOM 115 NE ARG A 7 12.009 -6.013 -0.748 1.00 4.22 N ATOM 116 CZ ARG A 7 11.661 -6.613 0.385 1.00 74.34 C ATOM 117 NH1 ARG A 7 10.653 -6.141 1.106 1.00 24.31 N ATOM 118 NH2 ARG A 7 12.320 -7.689 0.797 1.00 13.52 N ATOM 0 H ARG A 7 10.824 -1.886 -2.954 1.00 4.11 H new ATOM 0 HA ARG A 7 13.716 -1.642 -3.528 1.00 23.31 H new ATOM 0 HB2 ARG A 7 13.926 -3.896 -2.740 1.00 74.12 H new ATOM 0 HB3 ARG A 7 13.003 -3.014 -1.539 1.00 74.12 H new ATOM 0 HG2 ARG A 7 11.040 -4.044 -3.250 1.00 43.23 H new ATOM 0 HG3 ARG A 7 12.228 -5.329 -3.162 1.00 43.23 H new ATOM 0 HD2 ARG A 7 11.484 -3.994 -0.584 1.00 55.14 H new ATOM 0 HD3 ARG A 7 10.266 -5.012 -1.329 1.00 55.14 H new ATOM 0 HE ARG A 7 12.787 -6.402 -1.280 1.00 4.22 H new ATOM 0 HH11 ARG A 7 10.143 -5.316 0.791 1.00 24.31 H new ATOM 0 HH12 ARG A 7 10.388 -6.603 1.976 1.00 24.31 H new ATOM 0 HH21 ARG A 7 13.094 -8.056 0.244 1.00 13.52 H new ATOM 0 HH22 ARG A 7 12.052 -8.149 1.667 1.00 13.52 H new ATOM 132 N GLN A 8 11.345 -2.732 -5.408 1.00 11.41 N ATOM 133 CA GLN A 8 11.005 -3.214 -6.741 1.00 43.34 C ATOM 134 C GLN A 8 11.119 -2.094 -7.771 1.00 4.14 C ATOM 135 O GLN A 8 11.690 -2.281 -8.846 1.00 12.04 O ATOM 136 CB GLN A 8 9.589 -3.790 -6.753 1.00 35.43 C ATOM 137 CG GLN A 8 9.230 -4.499 -8.049 1.00 43.22 C ATOM 138 CD GLN A 8 8.718 -5.907 -7.822 1.00 72.33 C ATOM 139 OE1 GLN A 8 9.395 -6.885 -8.140 1.00 22.54 O ATOM 140 NE2 GLN A 8 7.515 -6.018 -7.270 1.00 23.30 N ATOM 0 H GLN A 8 10.555 -2.365 -4.878 1.00 11.41 H new ATOM 0 HA GLN A 8 11.712 -4.000 -7.006 1.00 43.34 H new ATOM 0 HB2 GLN A 8 9.484 -4.491 -5.925 1.00 35.43 H new ATOM 0 HB3 GLN A 8 8.876 -2.983 -6.581 1.00 35.43 H new ATOM 0 HG2 GLN A 8 8.471 -3.921 -8.576 1.00 43.22 H new ATOM 0 HG3 GLN A 8 10.108 -4.535 -8.694 1.00 43.22 H new ATOM 0 HE21 GLN A 8 6.988 -5.180 -7.022 1.00 23.30 H new ATOM 0 HE22 GLN A 8 7.118 -6.941 -7.094 1.00 23.30 H new ATOM 149 N TYR A 9 10.573 -0.931 -7.435 1.00 1.34 N ATOM 150 CA TYR A 9 10.611 0.219 -8.331 1.00 22.22 C ATOM 151 C TYR A 9 12.042 0.713 -8.523 1.00 72.41 C ATOM 152 O TYR A 9 12.429 1.120 -9.618 1.00 42.15 O ATOM 153 CB TYR A 9 9.739 1.349 -7.782 1.00 1.12 C ATOM 154 CG TYR A 9 9.730 2.585 -8.653 1.00 73.44 C ATOM 155 CD1 TYR A 9 10.849 3.402 -8.746 1.00 1.31 C ATOM 156 CD2 TYR A 9 8.601 2.934 -9.385 1.00 63.32 C ATOM 157 CE1 TYR A 9 10.845 4.532 -9.540 1.00 54.34 C ATOM 158 CE2 TYR A 9 8.588 4.061 -10.183 1.00 42.25 C ATOM 159 CZ TYR A 9 9.712 4.857 -10.257 1.00 50.53 C ATOM 160 OH TYR A 9 9.704 5.982 -11.051 1.00 31.41 O ATOM 0 H TYR A 9 10.099 -0.759 -6.548 1.00 1.34 H new ATOM 0 HA TYR A 9 10.221 -0.094 -9.299 1.00 22.22 H new ATOM 0 HB2 TYR A 9 8.717 0.986 -7.670 1.00 1.12 H new ATOM 0 HB3 TYR A 9 10.093 1.619 -6.787 1.00 1.12 H new ATOM 0 HD1 TYR A 9 11.738 3.149 -8.188 1.00 1.31 H new ATOM 0 HD2 TYR A 9 7.719 2.313 -9.329 1.00 63.32 H new ATOM 0 HE1 TYR A 9 11.723 5.157 -9.599 1.00 54.34 H new ATOM 0 HE2 TYR A 9 7.703 4.318 -10.746 1.00 42.25 H new ATOM 0 HH TYR A 9 8.831 6.067 -11.489 1.00 31.41 H new ATOM 170 N LYS A 10 12.824 0.673 -7.450 1.00 33.44 N ATOM 171 CA LYS A 10 14.213 1.113 -7.497 1.00 53.43 C ATOM 172 C LYS A 10 15.059 0.157 -8.332 1.00 33.03 C ATOM 173 O LYS A 10 16.005 0.573 -9.000 1.00 13.14 O ATOM 174 CB LYS A 10 14.786 1.216 -6.082 1.00 32.41 C ATOM 175 CG LYS A 10 14.824 -0.111 -5.344 1.00 21.41 C ATOM 176 CD LYS A 10 16.087 -0.893 -5.667 1.00 13.33 C ATOM 177 CE LYS A 10 16.834 -1.290 -4.403 1.00 64.43 C ATOM 178 NZ LYS A 10 17.933 -0.337 -4.085 1.00 41.24 N ATOM 0 H LYS A 10 12.519 0.340 -6.536 1.00 33.44 H new ATOM 0 HA LYS A 10 14.240 2.097 -7.965 1.00 53.43 H new ATOM 0 HB2 LYS A 10 15.796 1.621 -6.137 1.00 32.41 H new ATOM 0 HB3 LYS A 10 14.189 1.925 -5.508 1.00 32.41 H new ATOM 0 HG2 LYS A 10 14.770 0.067 -4.270 1.00 21.41 H new ATOM 0 HG3 LYS A 10 13.949 -0.703 -5.613 1.00 21.41 H new ATOM 0 HD2 LYS A 10 15.828 -1.787 -6.234 1.00 13.33 H new ATOM 0 HD3 LYS A 10 16.737 -0.291 -6.301 1.00 13.33 H new ATOM 0 HE2 LYS A 10 16.136 -1.331 -3.567 1.00 64.43 H new ATOM 0 HE3 LYS A 10 17.246 -2.292 -4.524 1.00 64.43 H new ATOM 0 HZ1 LYS A 10 18.417 -0.643 -3.217 1.00 41.24 H new ATOM 0 HZ2 LYS A 10 18.613 -0.316 -4.872 1.00 41.24 H new ATOM 0 HZ3 LYS A 10 17.537 0.614 -3.944 1.00 41.24 H new ATOM 192 N GLU A 11 14.710 -1.125 -8.289 1.00 62.21 N ATOM 193 CA GLU A 11 15.438 -2.139 -9.042 1.00 63.45 C ATOM 194 C GLU A 11 14.986 -2.164 -10.500 1.00 5.42 C ATOM 195 O GLU A 11 15.742 -2.557 -11.388 1.00 73.02 O ATOM 196 CB GLU A 11 15.236 -3.519 -8.411 1.00 51.44 C ATOM 197 CG GLU A 11 14.148 -4.341 -9.082 1.00 10.24 C ATOM 198 CD GLU A 11 14.655 -5.107 -10.288 1.00 24.35 C ATOM 199 OE1 GLU A 11 15.730 -5.734 -10.182 1.00 24.32 O ATOM 200 OE2 GLU A 11 13.978 -5.080 -11.336 1.00 64.24 O ATOM 0 H GLU A 11 13.929 -1.485 -7.741 1.00 62.21 H new ATOM 0 HA GLU A 11 16.498 -1.885 -9.012 1.00 63.45 H new ATOM 0 HB2 GLU A 11 16.175 -4.070 -8.455 1.00 51.44 H new ATOM 0 HB3 GLU A 11 14.988 -3.395 -7.357 1.00 51.44 H new ATOM 0 HG2 GLU A 11 13.731 -5.043 -8.360 1.00 10.24 H new ATOM 0 HG3 GLU A 11 13.337 -3.681 -9.390 1.00 10.24 H new ATOM 207 N MET A 12 13.749 -1.740 -10.737 1.00 21.45 N ATOM 208 CA MET A 12 13.196 -1.713 -12.086 1.00 3.33 C ATOM 209 C MET A 12 13.601 -0.435 -12.813 1.00 43.51 C ATOM 210 O MET A 12 13.566 -0.371 -14.042 1.00 1.15 O ATOM 211 CB MET A 12 11.671 -1.825 -12.037 1.00 43.55 C ATOM 212 CG MET A 12 10.966 -0.480 -11.959 1.00 34.51 C ATOM 213 SD MET A 12 10.452 0.130 -13.576 1.00 20.01 S ATOM 214 CE MET A 12 10.867 1.866 -13.430 1.00 10.22 C ATOM 0 H MET A 12 13.111 -1.411 -10.013 1.00 21.45 H new ATOM 0 HA MET A 12 13.598 -2.565 -12.634 1.00 3.33 H new ATOM 0 HB2 MET A 12 11.325 -2.357 -12.923 1.00 43.55 H new ATOM 0 HB3 MET A 12 11.386 -2.426 -11.173 1.00 43.55 H new ATOM 0 HG2 MET A 12 10.092 -0.569 -11.314 1.00 34.51 H new ATOM 0 HG3 MET A 12 11.631 0.248 -11.495 1.00 34.51 H new ATOM 0 HE1 MET A 12 9.990 2.470 -13.661 1.00 10.22 H new ATOM 0 HE2 MET A 12 11.196 2.077 -12.412 1.00 10.22 H new ATOM 0 HE3 MET A 12 11.669 2.108 -14.128 1.00 10.22 H new ATOM 224 N MET A 13 13.985 0.581 -12.046 1.00 62.15 N ATOM 225 CA MET A 13 14.398 1.857 -12.619 1.00 53.13 C ATOM 226 C MET A 13 15.882 1.841 -12.970 1.00 2.34 C ATOM 227 O MET A 13 16.299 2.428 -13.967 1.00 43.34 O ATOM 228 CB MET A 13 14.104 2.997 -11.643 1.00 3.54 C ATOM 229 CG MET A 13 14.426 4.374 -12.201 1.00 54.14 C ATOM 230 SD MET A 13 13.006 5.148 -12.999 1.00 43.44 S ATOM 231 CE MET A 13 13.470 6.876 -12.913 1.00 43.22 C ATOM 0 H MET A 13 14.019 0.545 -11.027 1.00 62.15 H new ATOM 0 HA MET A 13 13.829 2.017 -13.535 1.00 53.13 H new ATOM 0 HB2 MET A 13 13.050 2.964 -11.365 1.00 3.54 H new ATOM 0 HB3 MET A 13 14.679 2.840 -10.730 1.00 3.54 H new ATOM 0 HG2 MET A 13 14.779 5.016 -11.394 1.00 54.14 H new ATOM 0 HG3 MET A 13 15.241 4.289 -12.920 1.00 54.14 H new ATOM 0 HE1 MET A 13 12.689 7.485 -13.368 1.00 43.22 H new ATOM 0 HE2 MET A 13 13.596 7.167 -11.870 1.00 43.22 H new ATOM 0 HE3 MET A 13 14.407 7.028 -13.448 1.00 43.22 H new ATOM 241 N GLU A 14 16.674 1.166 -12.142 1.00 51.31 N ATOM 242 CA GLU A 14 18.112 1.076 -12.366 1.00 1.25 C ATOM 243 C GLU A 14 18.429 0.073 -13.471 1.00 22.12 C ATOM 244 O GLU A 14 19.462 0.170 -14.133 1.00 32.02 O ATOM 245 CB GLU A 14 18.827 0.672 -11.074 1.00 51.24 C ATOM 246 CG GLU A 14 18.862 1.773 -10.028 1.00 13.12 C ATOM 247 CD GLU A 14 19.965 2.783 -10.280 1.00 35.13 C ATOM 248 OE1 GLU A 14 21.148 2.385 -10.268 1.00 1.24 O ATOM 249 OE2 GLU A 14 19.643 3.971 -10.489 1.00 42.54 O ATOM 0 H GLU A 14 16.344 0.674 -11.311 1.00 51.31 H new ATOM 0 HA GLU A 14 18.468 2.058 -12.678 1.00 1.25 H new ATOM 0 HB2 GLU A 14 18.331 -0.202 -10.652 1.00 51.24 H new ATOM 0 HB3 GLU A 14 19.849 0.375 -11.312 1.00 51.24 H new ATOM 0 HG2 GLU A 14 17.901 2.286 -10.014 1.00 13.12 H new ATOM 0 HG3 GLU A 14 19.000 1.328 -9.042 1.00 13.12 H new ATOM 256 N GLU A 15 17.533 -0.890 -13.663 1.00 22.24 N ATOM 257 CA GLU A 15 17.718 -1.912 -14.686 1.00 65.03 C ATOM 258 C GLU A 15 17.352 -1.373 -16.066 1.00 14.21 C ATOM 259 O GLU A 15 17.929 -1.776 -17.075 1.00 73.22 O ATOM 260 CB GLU A 15 16.871 -3.145 -14.367 1.00 31.23 C ATOM 261 CG GLU A 15 15.390 -2.955 -14.648 1.00 71.51 C ATOM 262 CD GLU A 15 14.984 -3.478 -16.013 1.00 13.44 C ATOM 263 OE1 GLU A 15 14.790 -4.704 -16.144 1.00 34.41 O ATOM 264 OE2 GLU A 15 14.860 -2.660 -16.949 1.00 22.45 O ATOM 0 H GLU A 15 16.672 -0.984 -13.124 1.00 22.24 H new ATOM 0 HA GLU A 15 18.770 -2.196 -14.693 1.00 65.03 H new ATOM 0 HB2 GLU A 15 17.238 -3.989 -14.952 1.00 31.23 H new ATOM 0 HB3 GLU A 15 17.003 -3.404 -13.316 1.00 31.23 H new ATOM 0 HG2 GLU A 15 14.810 -3.466 -13.880 1.00 71.51 H new ATOM 0 HG3 GLU A 15 15.144 -1.895 -14.581 1.00 71.51 H new ATOM 271 N ALA A 16 16.387 -0.459 -16.100 1.00 44.13 N ATOM 272 CA ALA A 16 15.944 0.137 -17.354 1.00 70.05 C ATOM 273 C ALA A 16 16.677 1.446 -17.630 1.00 31.51 C ATOM 274 O ALA A 16 16.584 2.001 -18.723 1.00 40.44 O ATOM 275 CB ALA A 16 14.440 0.368 -17.327 1.00 23.34 C ATOM 0 H ALA A 16 15.898 -0.116 -15.274 1.00 44.13 H new ATOM 0 HA ALA A 16 16.180 -0.558 -18.160 1.00 70.05 H new ATOM 0 HB1 ALA A 16 14.123 0.814 -18.270 1.00 23.34 H new ATOM 0 HB2 ALA A 16 13.928 -0.584 -17.185 1.00 23.34 H new ATOM 0 HB3 ALA A 16 14.190 1.040 -16.506 1.00 23.34 H new ATOM 281 N ASN A 17 17.405 1.932 -16.630 1.00 51.52 N ATOM 282 CA ASN A 17 18.153 3.177 -16.765 1.00 52.21 C ATOM 283 C ASN A 17 19.525 2.923 -17.382 1.00 51.31 C ATOM 284 O ASN A 17 20.234 3.858 -17.751 1.00 51.42 O ATOM 285 CB ASN A 17 18.312 3.851 -15.401 1.00 14.42 C ATOM 286 CG ASN A 17 17.230 4.881 -15.136 1.00 4.25 C ATOM 287 OD1 ASN A 17 16.051 4.661 -15.705 1.00 21.24 O flip ATOM 288 ND2 ASN A 17 17.453 5.863 -14.427 1.00 43.12 N flip ATOM 0 H ASN A 17 17.493 1.483 -15.718 1.00 51.52 H new ATOM 0 HA ASN A 17 17.593 3.838 -17.427 1.00 52.21 H new ATOM 0 HB2 ASN A 17 18.287 3.092 -14.619 1.00 14.42 H new ATOM 0 HB3 ASN A 17 19.289 4.332 -15.348 1.00 14.42 H new ATOM 0 HD21 ASN A 17 18.375 5.992 -14.010 1.00 43.12 H new ATOM 0 HD22 ASN A 17 16.716 6.547 -14.257 1.00 43.12 H new ATOM 295 N GLY A 18 19.892 1.650 -17.491 1.00 44.01 N ATOM 296 CA GLY A 18 21.178 1.295 -18.064 1.00 53.41 C ATOM 297 C GLY A 18 22.052 0.526 -17.094 1.00 64.14 C ATOM 298 O GLY A 18 23.252 0.781 -16.996 1.00 23.34 O ATOM 0 H GLY A 18 19.322 0.858 -17.193 1.00 44.01 H new ATOM 0 HA2 GLY A 18 21.020 0.695 -18.960 1.00 53.41 H new ATOM 0 HA3 GLY A 18 21.697 2.202 -18.375 1.00 53.41 H new ATOM 302 N GLN A 19 21.450 -0.416 -16.376 1.00 61.42 N ATOM 303 CA GLN A 19 22.183 -1.223 -15.408 1.00 32.24 C ATOM 304 C GLN A 19 23.475 -1.760 -16.013 1.00 62.53 C ATOM 305 O GLN A 19 24.436 -2.046 -15.297 1.00 54.04 O ATOM 306 CB GLN A 19 21.314 -2.383 -14.918 1.00 24.33 C ATOM 307 CG GLN A 19 22.112 -3.529 -14.316 1.00 3.21 C ATOM 308 CD GLN A 19 21.305 -4.346 -13.326 1.00 43.42 C ATOM 309 OE1 GLN A 19 21.185 -3.982 -12.156 1.00 14.20 O ATOM 310 NE2 GLN A 19 20.747 -5.457 -13.791 1.00 51.14 N ATOM 0 H GLN A 19 20.457 -0.639 -16.446 1.00 61.42 H new ATOM 0 HA GLN A 19 22.438 -0.586 -14.561 1.00 32.24 H new ATOM 0 HB2 GLN A 19 20.611 -2.010 -14.173 1.00 24.33 H new ATOM 0 HB3 GLN A 19 20.723 -2.761 -15.752 1.00 24.33 H new ATOM 0 HG2 GLN A 19 22.465 -4.180 -15.116 1.00 3.21 H new ATOM 0 HG3 GLN A 19 22.995 -3.129 -13.817 1.00 3.21 H new ATOM 0 HE21 GLN A 19 20.873 -5.720 -14.768 1.00 51.14 H new ATOM 0 HE22 GLN A 19 20.192 -6.047 -13.171 1.00 51.14 H new ATOM 319 N ILE A 20 23.492 -1.896 -17.335 1.00 12.10 N ATOM 320 CA ILE A 20 24.667 -2.398 -18.036 1.00 73.22 C ATOM 321 C ILE A 20 25.173 -1.385 -19.057 1.00 55.13 C ATOM 322 O ILE A 20 26.266 -1.531 -19.603 1.00 74.32 O ATOM 323 CB ILE A 20 24.368 -3.728 -18.754 1.00 4.03 C ATOM 324 CG1 ILE A 20 23.234 -4.471 -18.046 1.00 33.22 C ATOM 325 CG2 ILE A 20 25.620 -4.591 -18.811 1.00 32.31 C ATOM 326 CD1 ILE A 20 21.856 -4.062 -18.518 1.00 62.01 C ATOM 0 H ILE A 20 22.705 -1.665 -17.942 1.00 12.10 H new ATOM 0 HA ILE A 20 25.436 -2.566 -17.282 1.00 73.22 H new ATOM 0 HB ILE A 20 24.053 -3.511 -19.775 1.00 4.03 H new ATOM 0 HG12 ILE A 20 23.359 -5.542 -18.202 1.00 33.22 H new ATOM 0 HG13 ILE A 20 23.309 -4.294 -16.973 1.00 33.22 H new ATOM 0 HG21 ILE A 20 25.394 -5.527 -19.321 1.00 32.31 H new ATOM 0 HG22 ILE A 20 26.402 -4.062 -19.355 1.00 32.31 H new ATOM 0 HG23 ILE A 20 25.962 -4.803 -17.798 1.00 32.31 H new ATOM 0 HD11 ILE A 20 21.101 -4.629 -17.973 1.00 62.01 H new ATOM 0 HD12 ILE A 20 21.711 -2.997 -18.337 1.00 62.01 H new ATOM 0 HD13 ILE A 20 21.762 -4.265 -19.585 1.00 62.01 H new ATOM 338 N ALA A 21 24.370 -0.356 -19.309 1.00 40.11 N ATOM 339 CA ALA A 21 24.738 0.684 -20.262 1.00 13.44 C ATOM 340 C ALA A 21 25.116 1.976 -19.545 1.00 11.12 C ATOM 341 O ALA A 21 24.836 2.162 -18.360 1.00 61.03 O ATOM 342 CB ALA A 21 23.597 0.934 -21.237 1.00 11.21 C ATOM 0 H ALA A 21 23.461 -0.221 -18.867 1.00 40.11 H new ATOM 0 HA ALA A 21 25.609 0.340 -20.820 1.00 13.44 H new ATOM 0 HB1 ALA A 21 23.886 1.713 -21.943 1.00 11.21 H new ATOM 0 HB2 ALA A 21 23.375 0.016 -21.781 1.00 11.21 H new ATOM 0 HB3 ALA A 21 22.712 1.253 -20.687 1.00 11.21 H new ATOM 348 N PRO A 22 25.768 2.891 -20.277 1.00 51.24 N ATOM 349 CA PRO A 22 26.199 4.182 -19.731 1.00 74.34 C ATOM 350 C PRO A 22 25.024 5.109 -19.440 1.00 53.00 C ATOM 351 O PRO A 22 25.202 6.199 -18.897 1.00 71.21 O ATOM 352 CB PRO A 22 27.075 4.763 -20.844 1.00 23.43 C ATOM 353 CG PRO A 22 26.581 4.117 -22.092 1.00 20.32 C ATOM 354 CD PRO A 22 26.134 2.737 -21.695 1.00 64.22 C ATOM 0 HA PRO A 22 26.716 4.070 -18.778 1.00 74.34 H new ATOM 0 HB2 PRO A 22 26.981 5.848 -20.896 1.00 23.43 H new ATOM 0 HB3 PRO A 22 28.129 4.542 -20.674 1.00 23.43 H new ATOM 0 HG2 PRO A 22 25.757 4.684 -22.525 1.00 20.32 H new ATOM 0 HG3 PRO A 22 27.368 4.071 -22.845 1.00 20.32 H new ATOM 0 HD2 PRO A 22 25.288 2.401 -22.294 1.00 64.22 H new ATOM 0 HD3 PRO A 22 26.929 2.004 -21.827 1.00 64.22 H new ATOM 362 N GLU A 23 23.823 4.668 -19.804 1.00 44.51 N ATOM 363 CA GLU A 23 22.620 5.461 -19.581 1.00 73.22 C ATOM 364 C GLU A 23 22.389 5.693 -18.091 1.00 24.24 C ATOM 365 O GLU A 23 21.900 6.746 -17.684 1.00 62.21 O ATOM 366 CB GLU A 23 21.403 4.764 -20.194 1.00 41.10 C ATOM 367 CG GLU A 23 21.209 5.065 -21.671 1.00 25.42 C ATOM 368 CD GLU A 23 21.134 3.808 -22.517 1.00 2.32 C ATOM 369 OE1 GLU A 23 20.238 2.976 -22.263 1.00 65.20 O ATOM 370 OE2 GLU A 23 21.970 3.657 -23.432 1.00 4.53 O ATOM 0 H GLU A 23 23.658 3.767 -20.254 1.00 44.51 H new ATOM 0 HA GLU A 23 22.759 6.428 -20.064 1.00 73.22 H new ATOM 0 HB2 GLU A 23 21.507 3.687 -20.062 1.00 41.10 H new ATOM 0 HB3 GLU A 23 20.509 5.067 -19.650 1.00 41.10 H new ATOM 0 HG2 GLU A 23 20.294 5.643 -21.803 1.00 25.42 H new ATOM 0 HG3 GLU A 23 22.032 5.687 -22.023 1.00 25.42 H new ATOM 377 N ASN A 24 22.746 4.700 -17.281 1.00 55.53 N ATOM 378 CA ASN A 24 22.577 4.795 -15.836 1.00 11.22 C ATOM 379 C ASN A 24 23.286 6.028 -15.285 1.00 43.50 C ATOM 380 O ASN A 24 24.510 6.049 -15.159 1.00 11.21 O ATOM 381 CB ASN A 24 23.117 3.536 -15.155 1.00 33.12 C ATOM 382 CG ASN A 24 22.128 2.943 -14.169 1.00 65.33 C ATOM 383 OD1 ASN A 24 21.098 2.286 -14.688 1.00 15.30 O flip ATOM 384 ND2 ASN A 24 22.291 3.073 -12.956 1.00 75.13 N flip ATOM 0 H ASN A 24 23.154 3.822 -17.601 1.00 55.53 H new ATOM 0 HA ASN A 24 21.511 4.886 -15.625 1.00 11.22 H new ATOM 0 HB2 ASN A 24 23.360 2.792 -15.913 1.00 33.12 H new ATOM 0 HB3 ASN A 24 24.044 3.777 -14.635 1.00 33.12 H new ATOM 0 HD21 ASN A 24 23.098 3.587 -12.602 1.00 75.13 H new ATOM 0 HD22 ASN A 24 21.619 2.667 -12.305 1.00 75.13 H new