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+ 162:sc= 0 (180deg=-0.01) 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.53 F(o=-1.2,f=-0.53) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.382 F(o=-2.1,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.087 -0.767 -0.114 1.00 61.34 N ATOM 2 CA LYS A 1 1.878 -0.791 -1.339 1.00 54.43 C ATOM 3 C LYS A 1 2.792 0.428 -1.420 1.00 61.50 C ATOM 4 O LYS A 1 2.459 1.425 -2.060 1.00 63.24 O ATOM 5 CB LYS A 1 0.959 -0.834 -2.563 1.00 22.03 C ATOM 6 CG LYS A 1 1.045 -2.135 -3.342 1.00 43.21 C ATOM 7 CD LYS A 1 -0.076 -3.087 -2.963 1.00 72.31 C ATOM 8 CE LYS A 1 -1.378 -2.720 -3.658 1.00 14.31 C ATOM 9 NZ LYS A 1 -2.415 -2.268 -2.689 1.00 54.44 N ATOM 0 H1 LYS A 1 0.473 -1.606 -0.081 1.00 61.34 H new ATOM 0 H2 LYS A 1 1.722 -0.770 0.709 1.00 61.34 H new ATOM 0 H3 LYS A 1 0.501 0.092 -0.096 1.00 61.34 H new ATOM 0 HA LYS A 1 2.497 -1.688 -1.325 1.00 54.43 H new ATOM 0 HB2 LYS A 1 -0.071 -0.681 -2.239 1.00 22.03 H new ATOM 0 HB3 LYS A 1 1.211 -0.006 -3.226 1.00 22.03 H new ATOM 0 HG2 LYS A 1 0.999 -1.924 -4.410 1.00 43.21 H new ATOM 0 HG3 LYS A 1 2.007 -2.611 -3.152 1.00 43.21 H new ATOM 0 HD2 LYS A 1 0.205 -4.106 -3.229 1.00 72.31 H new ATOM 0 HD3 LYS A 1 -0.221 -3.068 -1.883 1.00 72.31 H new ATOM 0 HE2 LYS A 1 -1.191 -1.930 -4.385 1.00 14.31 H new ATOM 0 HE3 LYS A 1 -1.750 -3.582 -4.212 1.00 14.31 H new ATOM 0 HZ1 LYS A 1 -3.160 -1.748 -3.195 1.00 54.44 H new ATOM 0 HZ2 LYS A 1 -2.831 -3.095 -2.215 1.00 54.44 H new ATOM 0 HZ3 LYS A 1 -1.979 -1.645 -1.979 1.00 54.44 H new ATOM 23 N VAL A 2 3.947 0.339 -0.767 1.00 52.35 N ATOM 24 CA VAL A 2 4.911 1.433 -0.768 1.00 14.33 C ATOM 25 C VAL A 2 6.324 0.921 -0.515 1.00 70.31 C ATOM 26 O VAL A 2 7.284 1.389 -1.126 1.00 31.04 O ATOM 27 CB VAL A 2 4.561 2.489 0.298 1.00 42.44 C ATOM 28 CG1 VAL A 2 5.692 3.497 0.442 1.00 31.53 C ATOM 29 CG2 VAL A 2 3.256 3.188 -0.053 1.00 31.52 C ATOM 0 H VAL A 2 4.237 -0.479 -0.231 1.00 52.35 H new ATOM 0 HA VAL A 2 4.866 1.894 -1.755 1.00 14.33 H new ATOM 0 HB VAL A 2 4.431 1.984 1.255 1.00 42.44 H new ATOM 0 HG11 VAL A 2 5.427 4.235 1.199 1.00 31.53 H new ATOM 0 HG12 VAL A 2 6.604 2.980 0.742 1.00 31.53 H new ATOM 0 HG13 VAL A 2 5.856 3.998 -0.512 1.00 31.53 H new ATOM 0 HG21 VAL A 2 3.024 3.930 0.711 1.00 31.52 H new ATOM 0 HG22 VAL A 2 3.356 3.681 -1.020 1.00 31.52 H new ATOM 0 HG23 VAL A 2 2.452 2.454 -0.101 1.00 31.52 H new ATOM 39 N GLY A 3 6.444 -0.046 0.390 1.00 2.00 N ATOM 40 CA GLY A 3 7.744 -0.607 0.708 1.00 63.23 C ATOM 41 C GLY A 3 8.256 -1.535 -0.376 1.00 72.12 C ATOM 42 O GLY A 3 9.420 -1.936 -0.362 1.00 51.22 O ATOM 0 H GLY A 3 5.664 -0.451 0.908 1.00 2.00 H new ATOM 0 HA2 GLY A 3 8.459 0.202 0.857 1.00 63.23 H new ATOM 0 HA3 GLY A 3 7.680 -1.153 1.649 1.00 63.23 H new ATOM 46 N PHE A 4 7.384 -1.880 -1.318 1.00 52.41 N ATOM 47 CA PHE A 4 7.753 -2.769 -2.413 1.00 50.23 C ATOM 48 C PHE A 4 8.371 -1.984 -3.567 1.00 1.35 C ATOM 49 O PHE A 4 9.350 -2.418 -4.174 1.00 21.13 O ATOM 50 CB PHE A 4 6.528 -3.541 -2.906 1.00 74.32 C ATOM 51 CG PHE A 4 5.594 -3.952 -1.803 1.00 64.24 C ATOM 52 CD1 PHE A 4 4.682 -3.051 -1.278 1.00 60.43 C ATOM 53 CD2 PHE A 4 5.630 -5.239 -1.291 1.00 61.23 C ATOM 54 CE1 PHE A 4 3.822 -3.426 -0.264 1.00 34.34 C ATOM 55 CE2 PHE A 4 4.772 -5.620 -0.277 1.00 51.11 C ATOM 56 CZ PHE A 4 3.867 -4.712 0.238 1.00 24.13 C ATOM 0 H PHE A 4 6.417 -1.557 -1.345 1.00 52.41 H new ATOM 0 HA PHE A 4 8.494 -3.476 -2.039 1.00 50.23 H new ATOM 0 HB2 PHE A 4 5.984 -2.924 -3.621 1.00 74.32 H new ATOM 0 HB3 PHE A 4 6.860 -4.431 -3.440 1.00 74.32 H new ATOM 0 HD1 PHE A 4 4.643 -2.044 -1.666 1.00 60.43 H new ATOM 0 HD2 PHE A 4 6.337 -5.952 -1.689 1.00 61.23 H new ATOM 0 HE1 PHE A 4 3.115 -2.714 0.136 1.00 34.34 H new ATOM 0 HE2 PHE A 4 4.809 -6.627 0.113 1.00 51.11 H new ATOM 0 HZ PHE A 4 3.196 -5.007 1.031 1.00 24.13 H new ATOM 66 N PHE A 5 7.792 -0.825 -3.863 1.00 74.23 N ATOM 67 CA PHE A 5 8.284 0.021 -4.945 1.00 35.35 C ATOM 68 C PHE A 5 9.636 0.630 -4.586 1.00 52.10 C ATOM 69 O PHE A 5 10.479 0.855 -5.455 1.00 32.32 O ATOM 70 CB PHE A 5 7.276 1.131 -5.251 1.00 21.05 C ATOM 71 CG PHE A 5 5.867 0.635 -5.407 1.00 50.31 C ATOM 72 CD1 PHE A 5 5.073 0.401 -4.296 1.00 25.13 C ATOM 73 CD2 PHE A 5 5.336 0.404 -6.666 1.00 14.33 C ATOM 74 CE1 PHE A 5 3.777 -0.056 -4.437 1.00 72.02 C ATOM 75 CE2 PHE A 5 4.039 -0.052 -6.813 1.00 63.24 C ATOM 76 CZ PHE A 5 3.259 -0.282 -5.698 1.00 13.35 C ATOM 0 H PHE A 5 6.982 -0.450 -3.369 1.00 74.23 H new ATOM 0 HA PHE A 5 8.409 -0.601 -5.832 1.00 35.35 H new ATOM 0 HB2 PHE A 5 7.306 1.869 -4.450 1.00 21.05 H new ATOM 0 HB3 PHE A 5 7.576 1.641 -6.166 1.00 21.05 H new ATOM 0 HD1 PHE A 5 5.472 0.578 -3.308 1.00 25.13 H new ATOM 0 HD2 PHE A 5 5.942 0.582 -7.542 1.00 14.33 H new ATOM 0 HE1 PHE A 5 3.169 -0.236 -3.563 1.00 72.02 H new ATOM 0 HE2 PHE A 5 3.637 -0.228 -7.800 1.00 63.24 H new ATOM 0 HZ PHE A 5 2.246 -0.638 -5.811 1.00 13.35 H new ATOM 86 N LYS A 6 9.836 0.896 -3.300 1.00 14.33 N ATOM 87 CA LYS A 6 11.084 1.479 -2.823 1.00 44.15 C ATOM 88 C LYS A 6 12.279 0.637 -3.260 1.00 41.34 C ATOM 89 O LYS A 6 13.364 1.164 -3.507 1.00 61.14 O ATOM 90 CB LYS A 6 11.065 1.603 -1.298 1.00 74.43 C ATOM 91 CG LYS A 6 11.490 0.334 -0.580 1.00 32.23 C ATOM 92 CD LYS A 6 11.017 0.325 0.864 1.00 12.53 C ATOM 93 CE LYS A 6 12.150 0.655 1.824 1.00 61.41 C ATOM 94 NZ LYS A 6 11.672 1.428 3.003 1.00 54.42 N ATOM 0 H LYS A 6 9.148 0.717 -2.568 1.00 14.33 H new ATOM 0 HA LYS A 6 11.181 2.473 -3.260 1.00 44.15 H new ATOM 0 HB2 LYS A 6 11.725 2.418 -1.000 1.00 74.43 H new ATOM 0 HB3 LYS A 6 10.059 1.873 -0.976 1.00 74.43 H new ATOM 0 HG2 LYS A 6 11.085 -0.533 -1.102 1.00 32.23 H new ATOM 0 HG3 LYS A 6 12.576 0.245 -0.609 1.00 32.23 H new ATOM 0 HD2 LYS A 6 10.211 1.048 0.988 1.00 12.53 H new ATOM 0 HD3 LYS A 6 10.606 -0.655 1.107 1.00 12.53 H new ATOM 0 HE2 LYS A 6 12.620 -0.269 2.162 1.00 61.41 H new ATOM 0 HE3 LYS A 6 12.914 1.228 1.300 1.00 61.41 H new ATOM 0 HZ1 LYS A 6 12.474 1.633 3.632 1.00 54.42 H new ATOM 0 HZ2 LYS A 6 11.246 2.321 2.683 1.00 54.42 H new ATOM 0 HZ3 LYS A 6 10.961 0.871 3.518 1.00 54.42 H new ATOM 108 N ARG A 7 12.072 -0.672 -3.355 1.00 33.01 N ATOM 109 CA ARG A 7 13.132 -1.586 -3.762 1.00 50.04 C ATOM 110 C ARG A 7 12.850 -2.163 -5.147 1.00 30.14 C ATOM 111 O ARG A 7 13.751 -2.673 -5.811 1.00 61.34 O ATOM 112 CB ARG A 7 13.276 -2.719 -2.745 1.00 63.53 C ATOM 113 CG ARG A 7 12.024 -3.568 -2.597 1.00 12.33 C ATOM 114 CD ARG A 7 12.006 -4.715 -3.595 1.00 3.22 C ATOM 115 NE ARG A 7 12.041 -6.016 -2.933 1.00 72.44 N ATOM 116 CZ ARG A 7 12.248 -7.161 -3.574 1.00 72.35 C ATOM 117 NH1 ARG A 7 12.438 -7.165 -4.887 1.00 21.24 N ATOM 118 NH2 ARG A 7 12.265 -8.305 -2.903 1.00 22.53 N ATOM 0 H ARG A 7 11.179 -1.124 -3.156 1.00 33.01 H new ATOM 0 HA ARG A 7 14.065 -1.025 -3.804 1.00 50.04 H new ATOM 0 HB2 ARG A 7 14.106 -3.360 -3.043 1.00 63.53 H new ATOM 0 HB3 ARG A 7 13.533 -2.294 -1.775 1.00 63.53 H new ATOM 0 HG2 ARG A 7 11.971 -3.966 -1.584 1.00 12.33 H new ATOM 0 HG3 ARG A 7 11.142 -2.945 -2.742 1.00 12.33 H new ATOM 0 HD2 ARG A 7 11.109 -4.646 -4.211 1.00 3.22 H new ATOM 0 HD3 ARG A 7 12.861 -4.626 -4.265 1.00 3.22 H new ATOM 0 HE ARG A 7 11.899 -6.047 -1.923 1.00 72.44 H new ATOM 0 HH11 ARG A 7 12.425 -6.287 -5.407 1.00 21.24 H new ATOM 0 HH12 ARG A 7 12.597 -8.046 -5.377 1.00 21.24 H new ATOM 0 HH21 ARG A 7 12.119 -8.306 -1.894 1.00 22.53 H new ATOM 0 HH22 ARG A 7 12.424 -9.183 -3.397 1.00 22.53 H new ATOM 132 N GLN A 8 11.594 -2.079 -5.573 1.00 11.54 N ATOM 133 CA GLN A 8 11.194 -2.594 -6.877 1.00 12.43 C ATOM 134 C GLN A 8 11.318 -1.516 -7.949 1.00 63.31 C ATOM 135 O GLN A 8 11.851 -1.762 -9.031 1.00 62.44 O ATOM 136 CB GLN A 8 9.756 -3.114 -6.824 1.00 42.40 C ATOM 137 CG GLN A 8 9.317 -3.818 -8.097 1.00 61.43 C ATOM 138 CD GLN A 8 8.019 -3.267 -8.652 1.00 15.43 C ATOM 139 OE1 GLN A 8 6.954 -3.862 -8.481 1.00 3.03 O ATOM 140 NE2 GLN A 8 8.099 -2.122 -9.321 1.00 30.33 N ATOM 0 H GLN A 8 10.836 -1.659 -5.034 1.00 11.54 H new ATOM 0 HA GLN A 8 11.861 -3.416 -7.135 1.00 12.43 H new ATOM 0 HB2 GLN A 8 9.658 -3.803 -5.985 1.00 42.40 H new ATOM 0 HB3 GLN A 8 9.083 -2.279 -6.630 1.00 42.40 H new ATOM 0 HG2 GLN A 8 10.100 -3.721 -8.850 1.00 61.43 H new ATOM 0 HG3 GLN A 8 9.199 -4.883 -7.896 1.00 61.43 H new ATOM 0 HE21 GLN A 8 9.002 -1.662 -9.439 1.00 30.33 H new ATOM 0 HE22 GLN A 8 7.258 -1.702 -9.716 1.00 30.33 H new ATOM 149 N TYR A 9 10.823 -0.323 -7.642 1.00 3.35 N ATOM 150 CA TYR A 9 10.877 0.792 -8.580 1.00 74.22 C ATOM 151 C TYR A 9 12.320 1.197 -8.864 1.00 30.24 C ATOM 152 O TYR A 9 12.692 1.456 -10.008 1.00 72.24 O ATOM 153 CB TYR A 9 10.098 1.988 -8.029 1.00 65.20 C ATOM 154 CG TYR A 9 10.080 3.179 -8.960 1.00 5.44 C ATOM 155 CD1 TYR A 9 11.224 3.939 -9.170 1.00 5.22 C ATOM 156 CD2 TYR A 9 8.919 3.545 -9.630 1.00 22.34 C ATOM 157 CE1 TYR A 9 11.212 5.029 -10.019 1.00 1.15 C ATOM 158 CE2 TYR A 9 8.898 4.632 -10.481 1.00 40.24 C ATOM 159 CZ TYR A 9 10.047 5.371 -10.672 1.00 52.42 C ATOM 160 OH TYR A 9 10.031 6.455 -11.520 1.00 12.54 O ATOM 0 H TYR A 9 10.379 -0.103 -6.750 1.00 3.35 H new ATOM 0 HA TYR A 9 10.420 0.469 -9.515 1.00 74.22 H new ATOM 0 HB2 TYR A 9 9.072 1.681 -7.826 1.00 65.20 H new ATOM 0 HB3 TYR A 9 10.535 2.288 -7.077 1.00 65.20 H new ATOM 0 HD1 TYR A 9 12.139 3.673 -8.661 1.00 5.22 H new ATOM 0 HD2 TYR A 9 8.017 2.969 -9.482 1.00 22.34 H new ATOM 0 HE1 TYR A 9 12.110 5.610 -10.170 1.00 1.15 H new ATOM 0 HE2 TYR A 9 7.987 4.902 -10.994 1.00 40.24 H new ATOM 0 HH TYR A 9 9.134 6.559 -11.901 1.00 12.54 H new ATOM 170 N LYS A 10 13.130 1.249 -7.812 1.00 23.31 N ATOM 171 CA LYS A 10 14.534 1.620 -7.945 1.00 21.34 C ATOM 172 C LYS A 10 15.317 0.534 -8.676 1.00 50.24 C ATOM 173 O LYS A 10 16.254 0.826 -9.418 1.00 51.35 O ATOM 174 CB LYS A 10 15.150 1.866 -6.566 1.00 23.04 C ATOM 175 CG LYS A 10 14.288 2.728 -5.659 1.00 64.23 C ATOM 176 CD LYS A 10 14.130 4.134 -6.213 1.00 2.15 C ATOM 177 CE LYS A 10 15.338 5.000 -5.888 1.00 13.05 C ATOM 178 NZ LYS A 10 15.871 5.684 -7.098 1.00 5.23 N ATOM 0 H LYS A 10 12.838 1.039 -6.858 1.00 23.31 H new ATOM 0 HA LYS A 10 14.587 2.538 -8.530 1.00 21.34 H new ATOM 0 HB2 LYS A 10 15.327 0.906 -6.080 1.00 23.04 H new ATOM 0 HB3 LYS A 10 16.122 2.344 -6.691 1.00 23.04 H new ATOM 0 HG2 LYS A 10 13.306 2.269 -5.544 1.00 64.23 H new ATOM 0 HG3 LYS A 10 14.736 2.775 -4.666 1.00 64.23 H new ATOM 0 HD2 LYS A 10 13.994 4.087 -7.294 1.00 2.15 H new ATOM 0 HD3 LYS A 10 13.231 4.591 -5.798 1.00 2.15 H new ATOM 0 HE2 LYS A 10 15.061 5.745 -5.142 1.00 13.05 H new ATOM 0 HE3 LYS A 10 16.120 4.382 -5.446 1.00 13.05 H new ATOM 0 HZ1 LYS A 10 16.693 6.264 -6.835 1.00 5.23 H new ATOM 0 HZ2 LYS A 10 16.159 4.973 -7.800 1.00 5.23 H new ATOM 0 HZ3 LYS A 10 15.133 6.294 -7.505 1.00 5.23 H new ATOM 192 N GLU A 11 14.925 -0.718 -8.463 1.00 11.03 N ATOM 193 CA GLU A 11 15.591 -1.846 -9.103 1.00 72.04 C ATOM 194 C GLU A 11 15.176 -1.962 -10.567 1.00 63.44 C ATOM 195 O GLU A 11 15.979 -2.334 -11.423 1.00 1.11 O ATOM 196 CB GLU A 11 15.265 -3.146 -8.365 1.00 12.22 C ATOM 197 CG GLU A 11 16.182 -3.422 -7.185 1.00 14.31 C ATOM 198 CD GLU A 11 17.634 -3.566 -7.596 1.00 1.41 C ATOM 199 OE1 GLU A 11 17.894 -4.188 -8.647 1.00 54.45 O ATOM 200 OE2 GLU A 11 18.511 -3.057 -6.867 1.00 31.13 O ATOM 0 H GLU A 11 14.150 -0.977 -7.852 1.00 11.03 H new ATOM 0 HA GLU A 11 16.666 -1.672 -9.060 1.00 72.04 H new ATOM 0 HB2 GLU A 11 14.235 -3.105 -8.012 1.00 12.22 H new ATOM 0 HB3 GLU A 11 15.329 -3.978 -9.066 1.00 12.22 H new ATOM 0 HG2 GLU A 11 16.092 -2.611 -6.462 1.00 14.31 H new ATOM 0 HG3 GLU A 11 15.858 -4.334 -6.683 1.00 14.31 H new ATOM 207 N MET A 12 13.917 -1.643 -10.847 1.00 10.31 N ATOM 208 CA MET A 12 13.396 -1.711 -12.207 1.00 55.31 C ATOM 209 C MET A 12 13.853 -0.508 -13.026 1.00 4.23 C ATOM 210 O MET A 12 13.854 -0.547 -14.256 1.00 0.53 O ATOM 211 CB MET A 12 11.867 -1.777 -12.188 1.00 22.15 C ATOM 212 CG MET A 12 11.198 -0.418 -12.317 1.00 22.31 C ATOM 213 SD MET A 12 9.434 -0.474 -11.947 1.00 25.34 S ATOM 214 CE MET A 12 8.740 -0.412 -13.596 1.00 70.14 C ATOM 0 H MET A 12 13.239 -1.335 -10.150 1.00 10.31 H new ATOM 0 HA MET A 12 13.787 -2.616 -12.673 1.00 55.31 H new ATOM 0 HB2 MET A 12 11.529 -2.418 -13.002 1.00 22.15 H new ATOM 0 HB3 MET A 12 11.543 -2.245 -11.259 1.00 22.15 H new ATOM 0 HG2 MET A 12 11.684 0.287 -11.643 1.00 22.31 H new ATOM 0 HG3 MET A 12 11.341 -0.042 -13.330 1.00 22.31 H new ATOM 0 HE1 MET A 12 7.652 -0.439 -13.534 1.00 70.14 H new ATOM 0 HE2 MET A 12 9.053 0.509 -14.088 1.00 70.14 H new ATOM 0 HE3 MET A 12 9.092 -1.268 -14.171 1.00 70.14 H new ATOM 224 N MET A 13 14.242 0.559 -12.335 1.00 12.11 N ATOM 225 CA MET A 13 14.703 1.773 -12.999 1.00 72.22 C ATOM 226 C MET A 13 16.190 1.682 -13.326 1.00 0.41 C ATOM 227 O MET A 13 16.636 2.167 -14.365 1.00 62.44 O ATOM 228 CB MET A 13 14.436 2.995 -12.118 1.00 74.23 C ATOM 229 CG MET A 13 13.200 3.780 -12.527 1.00 42.45 C ATOM 230 SD MET A 13 13.499 5.557 -12.598 1.00 11.23 S ATOM 231 CE MET A 13 13.046 5.910 -14.294 1.00 71.24 C ATOM 0 H MET A 13 14.247 0.607 -11.316 1.00 12.11 H new ATOM 0 HA MET A 13 14.150 1.880 -13.932 1.00 72.22 H new ATOM 0 HB2 MET A 13 14.324 2.670 -11.084 1.00 74.23 H new ATOM 0 HB3 MET A 13 15.303 3.654 -12.153 1.00 74.23 H new ATOM 0 HG2 MET A 13 12.860 3.433 -13.503 1.00 42.45 H new ATOM 0 HG3 MET A 13 12.396 3.579 -11.820 1.00 42.45 H new ATOM 0 HE1 MET A 13 13.178 6.974 -14.492 1.00 71.24 H new ATOM 0 HE2 MET A 13 13.681 5.334 -14.968 1.00 71.24 H new ATOM 0 HE3 MET A 13 12.003 5.637 -14.456 1.00 71.24 H new ATOM 241 N GLU A 14 16.951 1.060 -12.431 1.00 62.13 N ATOM 242 CA GLU A 14 18.388 0.908 -12.626 1.00 4.13 C ATOM 243 C GLU A 14 18.686 -0.179 -13.655 1.00 4.15 C ATOM 244 O GLU A 14 19.719 -0.148 -14.322 1.00 64.44 O ATOM 245 CB GLU A 14 19.072 0.571 -11.299 1.00 42.20 C ATOM 246 CG GLU A 14 19.954 1.689 -10.768 1.00 31.33 C ATOM 247 CD GLU A 14 20.036 1.698 -9.254 1.00 34.45 C ATOM 248 OE1 GLU A 14 18.983 1.875 -8.604 1.00 44.24 O ATOM 249 OE2 GLU A 14 21.151 1.527 -8.718 1.00 15.41 O ATOM 0 H GLU A 14 16.597 0.654 -11.565 1.00 62.13 H new ATOM 0 HA GLU A 14 18.780 1.854 -12.999 1.00 4.13 H new ATOM 0 HB2 GLU A 14 18.310 0.337 -10.556 1.00 42.20 H new ATOM 0 HB3 GLU A 14 19.676 -0.327 -11.429 1.00 42.20 H new ATOM 0 HG2 GLU A 14 20.957 1.583 -11.182 1.00 31.33 H new ATOM 0 HG3 GLU A 14 19.566 2.648 -11.113 1.00 31.33 H new ATOM 256 N GLU A 15 17.774 -1.138 -13.775 1.00 13.11 N ATOM 257 CA GLU A 15 17.940 -2.235 -14.721 1.00 33.11 C ATOM 258 C GLU A 15 17.600 -1.787 -16.139 1.00 52.53 C ATOM 259 O GLU A 15 18.171 -2.280 -17.111 1.00 42.33 O ATOM 260 CB GLU A 15 17.056 -3.419 -14.323 1.00 71.01 C ATOM 261 CG GLU A 15 15.584 -3.214 -14.642 1.00 24.32 C ATOM 262 CD GLU A 15 15.181 -3.841 -15.962 1.00 52.13 C ATOM 263 OE1 GLU A 15 15.678 -4.944 -16.271 1.00 35.51 O ATOM 264 OE2 GLU A 15 14.369 -3.228 -16.687 1.00 21.31 O ATOM 0 H GLU A 15 16.913 -1.178 -13.229 1.00 13.11 H new ATOM 0 HA GLU A 15 18.984 -2.546 -14.697 1.00 33.11 H new ATOM 0 HB2 GLU A 15 17.409 -4.314 -14.836 1.00 71.01 H new ATOM 0 HB3 GLU A 15 17.166 -3.600 -13.254 1.00 71.01 H new ATOM 0 HG2 GLU A 15 14.980 -3.641 -13.842 1.00 24.32 H new ATOM 0 HG3 GLU A 15 15.367 -2.146 -14.670 1.00 24.32 H new ATOM 271 N ALA A 16 16.665 -0.848 -16.249 1.00 31.41 N ATOM 272 CA ALA A 16 16.249 -0.332 -17.547 1.00 43.10 C ATOM 273 C ALA A 16 17.012 0.940 -17.901 1.00 51.24 C ATOM 274 O ALA A 16 16.923 1.436 -19.024 1.00 31.12 O ATOM 275 CB ALA A 16 14.750 -0.071 -17.556 1.00 4.11 C ATOM 0 H ALA A 16 16.182 -0.429 -15.454 1.00 31.41 H new ATOM 0 HA ALA A 16 16.479 -1.085 -18.301 1.00 43.10 H new ATOM 0 HB1 ALA A 16 14.454 0.314 -18.532 1.00 4.11 H new ATOM 0 HB2 ALA A 16 14.218 -1.001 -17.356 1.00 4.11 H new ATOM 0 HB3 ALA A 16 14.504 0.661 -16.787 1.00 4.11 H new ATOM 281 N ASN A 17 17.761 1.464 -16.936 1.00 73.04 N ATOM 282 CA ASN A 17 18.538 2.680 -17.147 1.00 21.11 C ATOM 283 C ASN A 17 19.897 2.357 -17.762 1.00 13.44 C ATOM 284 O ASN A 17 20.618 3.251 -18.203 1.00 20.12 O ATOM 285 CB ASN A 17 18.728 3.424 -15.824 1.00 2.14 C ATOM 286 CG ASN A 17 17.700 4.521 -15.624 1.00 72.40 C ATOM 287 OD1 ASN A 17 16.503 4.314 -16.162 1.00 60.53 O flip ATOM 288 ND2 ASN A 17 17.978 5.541 -14.993 1.00 43.41 N flip ATOM 0 H ASN A 17 17.846 1.066 -16.001 1.00 73.04 H new ATOM 0 HA ASN A 17 17.988 3.318 -17.839 1.00 21.11 H new ATOM 0 HB2 ASN A 17 18.663 2.715 -14.999 1.00 2.14 H new ATOM 0 HB3 ASN A 17 19.728 3.857 -15.794 1.00 2.14 H new ATOM 0 HD21 ASN A 17 18.911 5.657 -14.597 1.00 43.41 H new ATOM 0 HD22 ASN A 17 17.276 6.270 -14.866 1.00 43.41 H new ATOM 295 N GLY A 18 20.239 1.073 -17.787 1.00 72.33 N ATOM 296 CA GLY A 18 21.509 0.654 -18.350 1.00 43.52 C ATOM 297 C GLY A 18 22.373 -0.083 -17.347 1.00 23.13 C ATOM 298 O GLY A 18 23.577 0.156 -17.261 1.00 44.33 O ATOM 0 H GLY A 18 19.659 0.315 -17.427 1.00 72.33 H new ATOM 0 HA2 GLY A 18 21.327 0.010 -19.210 1.00 43.52 H new ATOM 0 HA3 GLY A 18 22.047 1.529 -18.715 1.00 43.52 H new ATOM 302 N GLN A 19 21.757 -0.981 -16.585 1.00 22.04 N ATOM 303 CA GLN A 19 22.479 -1.754 -15.580 1.00 54.34 C ATOM 304 C GLN A 19 23.764 -2.334 -16.160 1.00 44.01 C ATOM 305 O GLN A 19 24.721 -2.598 -15.431 1.00 61.33 O ATOM 306 CB GLN A 19 21.595 -2.880 -15.041 1.00 12.42 C ATOM 307 CG GLN A 19 21.270 -2.742 -13.562 1.00 74.42 C ATOM 308 CD GLN A 19 22.323 -3.373 -12.672 1.00 54.31 C ATOM 309 OE1 GLN A 19 22.601 -4.568 -12.771 1.00 62.03 O ATOM 310 NE2 GLN A 19 22.915 -2.570 -11.795 1.00 73.15 N ATOM 0 H GLN A 19 20.761 -1.191 -16.644 1.00 22.04 H new ATOM 0 HA GLN A 19 22.741 -1.084 -14.761 1.00 54.34 H new ATOM 0 HB2 GLN A 19 20.665 -2.904 -15.608 1.00 12.42 H new ATOM 0 HB3 GLN A 19 22.094 -3.834 -15.207 1.00 12.42 H new ATOM 0 HG2 GLN A 19 21.174 -1.685 -13.312 1.00 74.42 H new ATOM 0 HG3 GLN A 19 20.304 -3.206 -13.361 1.00 74.42 H new ATOM 0 HE21 GLN A 19 22.653 -1.585 -11.747 1.00 73.15 H new ATOM 0 HE22 GLN A 19 23.631 -2.938 -11.169 1.00 73.15 H new ATOM 319 N ILE A 20 23.779 -2.530 -17.474 1.00 44.22 N ATOM 320 CA ILE A 20 24.948 -3.078 -18.151 1.00 21.10 C ATOM 321 C ILE A 20 25.464 -2.120 -19.219 1.00 64.33 C ATOM 322 O ILE A 20 26.554 -2.306 -19.759 1.00 64.04 O ATOM 323 CB ILE A 20 24.634 -4.437 -18.804 1.00 64.12 C ATOM 324 CG1 ILE A 20 23.491 -5.133 -18.062 1.00 43.50 C ATOM 325 CG2 ILE A 20 25.876 -5.317 -18.819 1.00 53.44 C ATOM 326 CD1 ILE A 20 22.118 -4.730 -18.553 1.00 45.24 C ATOM 0 H ILE A 20 22.995 -2.318 -18.091 1.00 44.22 H new ATOM 0 HA ILE A 20 25.717 -3.218 -17.391 1.00 21.10 H new ATOM 0 HB ILE A 20 24.321 -4.265 -19.834 1.00 64.12 H new ATOM 0 HG12 ILE A 20 23.604 -6.212 -18.168 1.00 43.50 H new ATOM 0 HG13 ILE A 20 23.568 -4.907 -16.998 1.00 43.50 H new ATOM 0 HG21 ILE A 20 25.638 -6.274 -19.283 1.00 53.44 H new ATOM 0 HG22 ILE A 20 26.665 -4.824 -19.387 1.00 53.44 H new ATOM 0 HG23 ILE A 20 26.216 -5.484 -17.797 1.00 53.44 H new ATOM 0 HD11 ILE A 20 21.357 -5.262 -17.982 1.00 45.24 H new ATOM 0 HD12 ILE A 20 21.985 -3.656 -18.422 1.00 45.24 H new ATOM 0 HD13 ILE A 20 22.021 -4.981 -19.609 1.00 45.24 H new ATOM 338 N ALA A 21 24.674 -1.094 -19.518 1.00 63.30 N ATOM 339 CA ALA A 21 25.053 -0.105 -20.519 1.00 11.41 C ATOM 340 C ALA A 21 25.453 1.213 -19.864 1.00 4.00 C ATOM 341 O ALA A 21 25.176 1.460 -18.690 1.00 55.33 O ATOM 342 CB ALA A 21 23.912 0.117 -21.500 1.00 55.02 C ATOM 0 H ALA A 21 23.768 -0.926 -19.081 1.00 63.30 H new ATOM 0 HA ALA A 21 25.916 -0.488 -21.063 1.00 11.41 H new ATOM 0 HB1 ALA A 21 24.209 0.858 -22.242 1.00 55.02 H new ATOM 0 HB2 ALA A 21 23.674 -0.822 -22.000 1.00 55.02 H new ATOM 0 HB3 ALA A 21 23.034 0.474 -20.962 1.00 55.02 H new ATOM 348 N PRO A 22 26.123 2.080 -20.638 1.00 54.21 N ATOM 349 CA PRO A 22 26.576 3.387 -20.154 1.00 12.44 C ATOM 350 C PRO A 22 25.417 4.348 -19.909 1.00 44.54 C ATOM 351 O PRO A 22 25.613 5.455 -19.407 1.00 71.33 O ATOM 352 CB PRO A 22 27.464 3.899 -21.291 1.00 21.45 C ATOM 353 CG PRO A 22 26.960 3.203 -22.507 1.00 71.44 C ATOM 354 CD PRO A 22 26.488 1.851 -22.046 1.00 40.51 C ATOM 0 HA PRO A 22 27.090 3.311 -19.196 1.00 12.44 H new ATOM 0 HB2 PRO A 22 27.390 4.981 -21.395 1.00 21.45 H new ATOM 0 HB3 PRO A 22 28.513 3.668 -21.109 1.00 21.45 H new ATOM 0 HG2 PRO A 22 26.147 3.764 -22.968 1.00 71.44 H new ATOM 0 HG3 PRO A 22 27.746 3.107 -23.256 1.00 71.44 H new ATOM 0 HD2 PRO A 22 25.637 1.502 -22.630 1.00 40.51 H new ATOM 0 HD3 PRO A 22 27.270 1.098 -22.141 1.00 40.51 H new ATOM 362 N GLU A 23 24.212 3.918 -20.268 1.00 13.15 N ATOM 363 CA GLU A 23 23.022 4.742 -20.087 1.00 4.22 C ATOM 364 C GLU A 23 22.788 5.043 -18.609 1.00 62.12 C ATOM 365 O GLU A 23 22.304 6.116 -18.253 1.00 34.03 O ATOM 366 CB GLU A 23 21.796 4.043 -20.677 1.00 12.11 C ATOM 367 CG GLU A 23 21.612 4.290 -22.165 1.00 32.52 C ATOM 368 CD GLU A 23 20.994 5.643 -22.460 1.00 61.51 C ATOM 369 OE1 GLU A 23 21.272 6.599 -21.707 1.00 40.24 O ATOM 370 OE2 GLU A 23 20.233 5.744 -23.445 1.00 14.12 O ATOM 0 H GLU A 23 24.034 3.005 -20.686 1.00 13.15 H new ATOM 0 HA GLU A 23 23.181 5.684 -20.611 1.00 4.22 H new ATOM 0 HB2 GLU A 23 21.881 2.970 -20.503 1.00 12.11 H new ATOM 0 HB3 GLU A 23 20.905 4.382 -20.148 1.00 12.11 H new ATOM 0 HG2 GLU A 23 22.579 4.220 -22.663 1.00 32.52 H new ATOM 0 HG3 GLU A 23 20.980 3.507 -22.584 1.00 32.52 H new ATOM 377 N ASN A 24 23.136 4.086 -17.754 1.00 52.44 N ATOM 378 CA ASN A 24 22.963 4.248 -16.315 1.00 72.43 C ATOM 379 C ASN A 24 23.678 5.500 -15.818 1.00 64.02 C ATOM 380 O ASN A 24 24.902 5.518 -15.688 1.00 54.42 O ATOM 381 CB ASN A 24 23.492 3.017 -15.576 1.00 31.10 C ATOM 382 CG ASN A 24 22.502 2.484 -14.558 1.00 2.21 C ATOM 383 OD1 ASN A 24 21.459 1.818 -15.039 1.00 11.30 O flip ATOM 384 ND2 ASN A 24 22.674 2.669 -13.353 1.00 42.14 N flip ATOM 0 H ASN A 24 23.539 3.191 -18.033 1.00 52.44 H new ATOM 0 HA ASN A 24 21.898 4.356 -16.112 1.00 72.43 H new ATOM 0 HB2 ASN A 24 23.723 2.234 -16.299 1.00 31.10 H new ATOM 0 HB3 ASN A 24 24.425 3.272 -15.073 1.00 31.10 H new ATOM 0 HD21 ASN A 24 23.490 3.187 -13.028 1.00 42.14 H new ATOM 0 HD22 ASN A 24 22.000 2.304 -12.680 1.00 42.14 H new