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 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 : amide:sc= -1.15 K(o=-1.2,f=-0.41) USER MOD Single : A 19 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.9!) USER MOD Single : A 24 ASN : amide:sc= -2.29 K(o=-2.3,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.696 -0.845 -0.705 1.00 71.11 N ATOM 2 CA LYS A 1 1.532 -0.960 -1.894 1.00 73.22 C ATOM 3 C LYS A 1 2.255 0.352 -2.180 1.00 55.32 C ATOM 4 O LYS A 1 1.802 1.157 -2.995 1.00 22.03 O ATOM 5 CB LYS A 1 0.683 -1.361 -3.103 1.00 33.03 C ATOM 6 CG LYS A 1 1.001 -2.747 -3.637 1.00 2.30 C ATOM 7 CD LYS A 1 0.025 -3.785 -3.111 1.00 34.20 C ATOM 8 CE LYS A 1 0.018 -5.034 -3.979 1.00 73.02 C ATOM 9 NZ LYS A 1 1.234 -5.866 -3.764 1.00 43.44 N ATOM 0 H1 LYS A 1 0.214 -1.750 -0.531 1.00 71.11 H new ATOM 0 H2 LYS A 1 1.289 -0.605 0.115 1.00 71.11 H new ATOM 0 H3 LYS A 1 -0.013 -0.098 -0.850 1.00 71.11 H new ATOM 0 HA LYS A 1 2.278 -1.733 -1.709 1.00 73.22 H new ATOM 0 HB2 LYS A 1 -0.370 -1.320 -2.826 1.00 33.03 H new ATOM 0 HB3 LYS A 1 0.832 -0.631 -3.899 1.00 33.03 H new ATOM 0 HG2 LYS A 1 0.968 -2.734 -4.726 1.00 2.30 H new ATOM 0 HG3 LYS A 1 2.016 -3.024 -3.352 1.00 2.30 H new ATOM 0 HD2 LYS A 1 0.293 -4.053 -2.089 1.00 34.20 H new ATOM 0 HD3 LYS A 1 -0.978 -3.359 -3.077 1.00 34.20 H new ATOM 0 HE2 LYS A 1 -0.870 -5.625 -3.757 1.00 73.02 H new ATOM 0 HE3 LYS A 1 -0.044 -4.746 -5.029 1.00 73.02 H new ATOM 0 HZ1 LYS A 1 1.191 -6.708 -4.374 1.00 43.44 H new ATOM 0 HZ2 LYS A 1 2.081 -5.310 -4.000 1.00 43.44 H new ATOM 0 HZ3 LYS A 1 1.280 -6.162 -2.768 1.00 43.44 H new ATOM 23 N VAL A 2 3.381 0.561 -1.506 1.00 51.51 N ATOM 24 CA VAL A 2 4.168 1.775 -1.690 1.00 53.10 C ATOM 25 C VAL A 2 5.630 1.543 -1.326 1.00 33.33 C ATOM 26 O VAL A 2 6.534 2.038 -1.997 1.00 20.20 O ATOM 27 CB VAL A 2 3.617 2.936 -0.840 1.00 75.53 C ATOM 28 CG1 VAL A 2 4.576 4.116 -0.862 1.00 34.11 C ATOM 29 CG2 VAL A 2 2.238 3.349 -1.334 1.00 22.32 C ATOM 0 H VAL A 2 3.769 -0.094 -0.828 1.00 51.51 H new ATOM 0 HA VAL A 2 4.097 2.041 -2.745 1.00 53.10 H new ATOM 0 HB VAL A 2 3.522 2.596 0.191 1.00 75.53 H new ATOM 0 HG11 VAL A 2 4.170 4.926 -0.256 1.00 34.11 H new ATOM 0 HG12 VAL A 2 5.540 3.809 -0.457 1.00 34.11 H new ATOM 0 HG13 VAL A 2 4.706 4.460 -1.888 1.00 34.11 H new ATOM 0 HG21 VAL A 2 1.863 4.170 -0.723 1.00 22.32 H new ATOM 0 HG22 VAL A 2 2.305 3.671 -2.373 1.00 22.32 H new ATOM 0 HG23 VAL A 2 1.556 2.502 -1.261 1.00 22.32 H new ATOM 39 N GLY A 3 5.854 0.785 -0.257 1.00 24.44 N ATOM 40 CA GLY A 3 7.209 0.499 0.179 1.00 50.01 C ATOM 41 C GLY A 3 7.903 -0.513 -0.711 1.00 33.31 C ATOM 42 O GLY A 3 9.114 -0.709 -0.613 1.00 62.41 O ATOM 0 H GLY A 3 5.122 0.364 0.315 1.00 24.44 H new ATOM 0 HA2 GLY A 3 7.786 1.424 0.191 1.00 50.01 H new ATOM 0 HA3 GLY A 3 7.187 0.124 1.202 1.00 50.01 H new ATOM 46 N PHE A 4 7.133 -1.160 -1.581 1.00 4.35 N ATOM 47 CA PHE A 4 7.681 -2.160 -2.490 1.00 10.23 C ATOM 48 C PHE A 4 8.232 -1.503 -3.752 1.00 74.44 C ATOM 49 O PHE A 4 9.312 -1.854 -4.228 1.00 33.53 O ATOM 50 CB PHE A 4 6.607 -3.185 -2.861 1.00 3.22 C ATOM 51 CG PHE A 4 5.695 -3.536 -1.721 1.00 32.52 C ATOM 52 CD1 PHE A 4 4.635 -2.710 -1.384 1.00 4.53 C ATOM 53 CD2 PHE A 4 5.896 -4.694 -0.987 1.00 20.23 C ATOM 54 CE1 PHE A 4 3.795 -3.031 -0.335 1.00 12.54 C ATOM 55 CE2 PHE A 4 5.058 -5.021 0.063 1.00 4.43 C ATOM 56 CZ PHE A 4 4.006 -4.188 0.389 1.00 72.00 C ATOM 0 H PHE A 4 6.129 -1.009 -1.675 1.00 4.35 H new ATOM 0 HA PHE A 4 8.499 -2.670 -1.981 1.00 10.23 H new ATOM 0 HB2 PHE A 4 6.011 -2.793 -3.685 1.00 3.22 H new ATOM 0 HB3 PHE A 4 7.091 -4.093 -3.221 1.00 3.22 H new ATOM 0 HD1 PHE A 4 4.463 -1.805 -1.948 1.00 4.53 H new ATOM 0 HD2 PHE A 4 6.717 -5.349 -1.238 1.00 20.23 H new ATOM 0 HE1 PHE A 4 2.974 -2.377 -0.081 1.00 12.54 H new ATOM 0 HE2 PHE A 4 5.226 -5.926 0.627 1.00 4.43 H new ATOM 0 HZ PHE A 4 3.350 -4.441 1.208 1.00 72.00 H new ATOM 66 N PHE A 5 7.481 -0.549 -4.291 1.00 54.34 N ATOM 67 CA PHE A 5 7.891 0.156 -5.500 1.00 5.42 C ATOM 68 C PHE A 5 9.124 1.017 -5.235 1.00 73.42 C ATOM 69 O PHE A 5 9.965 1.205 -6.114 1.00 72.55 O ATOM 70 CB PHE A 5 6.748 1.030 -6.020 1.00 31.01 C ATOM 71 CG PHE A 5 5.434 0.308 -6.106 1.00 15.13 C ATOM 72 CD1 PHE A 5 4.632 0.166 -4.985 1.00 32.42 C ATOM 73 CD2 PHE A 5 5.000 -0.228 -7.307 1.00 70.35 C ATOM 74 CE1 PHE A 5 3.422 -0.498 -5.060 1.00 55.24 C ATOM 75 CE2 PHE A 5 3.791 -0.892 -7.389 1.00 74.23 C ATOM 76 CZ PHE A 5 3.001 -1.028 -6.264 1.00 70.22 C ATOM 0 H PHE A 5 6.585 -0.246 -3.910 1.00 54.34 H new ATOM 0 HA PHE A 5 8.143 -0.588 -6.256 1.00 5.42 H new ATOM 0 HB2 PHE A 5 6.636 1.895 -5.366 1.00 31.01 H new ATOM 0 HB3 PHE A 5 7.011 1.409 -7.008 1.00 31.01 H new ATOM 0 HD1 PHE A 5 4.956 0.579 -4.041 1.00 32.42 H new ATOM 0 HD2 PHE A 5 5.614 -0.126 -8.190 1.00 70.35 H new ATOM 0 HE1 PHE A 5 2.807 -0.602 -4.179 1.00 55.24 H new ATOM 0 HE2 PHE A 5 3.464 -1.304 -8.332 1.00 74.23 H new ATOM 0 HZ PHE A 5 2.056 -1.548 -6.326 1.00 70.22 H new ATOM 86 N LYS A 6 9.223 1.538 -4.017 1.00 64.21 N ATOM 87 CA LYS A 6 10.352 2.378 -3.634 1.00 32.12 C ATOM 88 C LYS A 6 11.675 1.668 -3.904 1.00 12.33 C ATOM 89 O LYS A 6 12.671 2.303 -4.251 1.00 12.10 O ATOM 90 CB LYS A 6 10.255 2.753 -2.153 1.00 40.23 C ATOM 91 CG LYS A 6 9.678 4.138 -1.913 1.00 63.33 C ATOM 92 CD LYS A 6 8.434 4.377 -2.752 1.00 63.35 C ATOM 93 CE LYS A 6 7.384 5.161 -1.981 1.00 40.43 C ATOM 94 NZ LYS A 6 7.836 6.549 -1.684 1.00 33.10 N ATOM 0 H LYS A 6 8.535 1.393 -3.278 1.00 64.21 H new ATOM 0 HA LYS A 6 10.318 3.286 -4.236 1.00 32.12 H new ATOM 0 HB2 LYS A 6 9.636 2.017 -1.640 1.00 40.23 H new ATOM 0 HB3 LYS A 6 11.248 2.700 -1.708 1.00 40.23 H new ATOM 0 HG2 LYS A 6 9.433 4.253 -0.857 1.00 63.33 H new ATOM 0 HG3 LYS A 6 10.428 4.892 -2.150 1.00 63.33 H new ATOM 0 HD2 LYS A 6 8.703 4.921 -3.657 1.00 63.35 H new ATOM 0 HD3 LYS A 6 8.017 3.420 -3.067 1.00 63.35 H new ATOM 0 HE2 LYS A 6 6.460 5.196 -2.558 1.00 40.43 H new ATOM 0 HE3 LYS A 6 7.158 4.645 -1.048 1.00 40.43 H new ATOM 0 HZ1 LYS A 6 7.093 7.051 -1.158 1.00 33.10 H new ATOM 0 HZ2 LYS A 6 8.704 6.517 -1.112 1.00 33.10 H new ATOM 0 HZ3 LYS A 6 8.027 7.050 -2.575 1.00 33.10 H new ATOM 108 N ARG A 7 11.677 0.349 -3.743 1.00 50.02 N ATOM 109 CA ARG A 7 12.878 -0.446 -3.970 1.00 73.21 C ATOM 110 C ARG A 7 12.744 -1.283 -5.239 1.00 32.11 C ATOM 111 O ARG A 7 13.739 -1.739 -5.800 1.00 65.50 O ATOM 112 CB ARG A 7 13.146 -1.358 -2.771 1.00 55.30 C ATOM 113 CG ARG A 7 14.471 -1.082 -2.080 1.00 51.41 C ATOM 114 CD ARG A 7 14.332 -0.001 -1.019 1.00 34.30 C ATOM 115 NE ARG A 7 15.063 -0.334 0.200 1.00 21.34 N ATOM 116 CZ ARG A 7 16.387 -0.284 0.300 1.00 13.44 C ATOM 117 NH1 ARG A 7 17.120 0.085 -0.741 1.00 31.00 N ATOM 118 NH2 ARG A 7 16.979 -0.602 1.444 1.00 5.41 N ATOM 0 H ARG A 7 10.861 -0.192 -3.456 1.00 50.02 H new ATOM 0 HA ARG A 7 13.718 0.238 -4.093 1.00 73.21 H new ATOM 0 HB2 ARG A 7 12.338 -1.241 -2.049 1.00 55.30 H new ATOM 0 HB3 ARG A 7 13.129 -2.396 -3.104 1.00 55.30 H new ATOM 0 HG2 ARG A 7 14.841 -1.999 -1.621 1.00 51.41 H new ATOM 0 HG3 ARG A 7 15.211 -0.775 -2.819 1.00 51.41 H new ATOM 0 HD2 ARG A 7 14.700 0.945 -1.415 1.00 34.30 H new ATOM 0 HD3 ARG A 7 13.278 0.141 -0.782 1.00 34.30 H new ATOM 0 HE ARG A 7 14.528 -0.621 1.020 1.00 21.34 H new ATOM 0 HH11 ARG A 7 16.668 0.331 -1.621 1.00 31.00 H new ATOM 0 HH12 ARG A 7 18.136 0.123 -0.662 1.00 31.00 H new ATOM 0 HH21 ARG A 7 16.418 -0.885 2.247 1.00 5.41 H new ATOM 0 HH22 ARG A 7 17.995 -0.563 1.520 1.00 5.41 H new ATOM 132 N GLN A 8 11.507 -1.480 -5.684 1.00 20.00 N ATOM 133 CA GLN A 8 11.244 -2.263 -6.886 1.00 33.05 C ATOM 134 C GLN A 8 11.255 -1.376 -8.126 1.00 73.34 C ATOM 135 O GLN A 8 11.867 -1.716 -9.139 1.00 73.42 O ATOM 136 CB GLN A 8 9.897 -2.979 -6.768 1.00 63.40 C ATOM 137 CG GLN A 8 9.918 -4.159 -5.810 1.00 35.33 C ATOM 138 CD GLN A 8 10.549 -5.396 -6.419 1.00 53.53 C ATOM 139 OE1 GLN A 8 9.921 -6.102 -7.209 1.00 21.03 O ATOM 140 NE2 GLN A 8 11.797 -5.664 -6.056 1.00 3.33 N ATOM 0 H GLN A 8 10.672 -1.109 -5.231 1.00 20.00 H new ATOM 0 HA GLN A 8 12.035 -3.006 -6.986 1.00 33.05 H new ATOM 0 HB2 GLN A 8 9.143 -2.265 -6.436 1.00 63.40 H new ATOM 0 HB3 GLN A 8 9.593 -3.328 -7.755 1.00 63.40 H new ATOM 0 HG2 GLN A 8 10.467 -3.882 -4.910 1.00 35.33 H new ATOM 0 HG3 GLN A 8 8.898 -4.390 -5.502 1.00 35.33 H new ATOM 0 HE21 GLN A 8 12.280 -5.052 -5.398 1.00 3.33 H new ATOM 0 HE22 GLN A 8 12.274 -6.482 -6.435 1.00 3.33 H new ATOM 149 N TYR A 9 10.574 -0.239 -8.040 1.00 51.05 N ATOM 150 CA TYR A 9 10.503 0.696 -9.157 1.00 70.55 C ATOM 151 C TYR A 9 11.882 1.259 -9.485 1.00 4.13 C ATOM 152 O TYR A 9 12.261 1.369 -10.651 1.00 40.21 O ATOM 153 CB TYR A 9 9.537 1.837 -8.834 1.00 60.34 C ATOM 154 CG TYR A 9 9.377 2.832 -9.961 1.00 70.14 C ATOM 155 CD1 TYR A 9 10.405 3.705 -10.295 1.00 60.33 C ATOM 156 CD2 TYR A 9 8.198 2.898 -10.693 1.00 54.51 C ATOM 157 CE1 TYR A 9 10.263 4.616 -11.324 1.00 33.04 C ATOM 158 CE2 TYR A 9 8.047 3.806 -11.724 1.00 71.42 C ATOM 159 CZ TYR A 9 9.082 4.662 -12.035 1.00 50.52 C ATOM 160 OH TYR A 9 8.937 5.568 -13.061 1.00 72.23 O ATOM 0 H TYR A 9 10.063 0.058 -7.209 1.00 51.05 H new ATOM 0 HA TYR A 9 10.136 0.154 -10.028 1.00 70.55 H new ATOM 0 HB2 TYR A 9 8.561 1.417 -8.590 1.00 60.34 H new ATOM 0 HB3 TYR A 9 9.890 2.361 -7.946 1.00 60.34 H new ATOM 0 HD1 TYR A 9 11.331 3.671 -9.741 1.00 60.33 H new ATOM 0 HD2 TYR A 9 7.386 2.228 -10.452 1.00 54.51 H new ATOM 0 HE1 TYR A 9 11.072 5.288 -11.570 1.00 33.04 H new ATOM 0 HE2 TYR A 9 7.124 3.845 -12.283 1.00 71.42 H new ATOM 0 HH TYR A 9 8.047 5.470 -13.460 1.00 72.23 H new ATOM 170 N LYS A 10 12.631 1.615 -8.446 1.00 34.42 N ATOM 171 CA LYS A 10 13.969 2.165 -8.619 1.00 44.43 C ATOM 172 C LYS A 10 14.916 1.121 -9.202 1.00 40.05 C ATOM 173 O LYS A 10 15.834 1.453 -9.951 1.00 64.42 O ATOM 174 CB LYS A 10 14.513 2.671 -7.281 1.00 33.21 C ATOM 175 CG LYS A 10 15.083 1.571 -6.402 1.00 1.32 C ATOM 176 CD LYS A 10 15.454 2.095 -5.024 1.00 73.33 C ATOM 177 CE LYS A 10 16.887 2.603 -4.988 1.00 72.11 C ATOM 178 NZ LYS A 10 17.594 2.180 -3.748 1.00 1.24 N ATOM 0 H LYS A 10 12.332 1.532 -7.474 1.00 34.42 H new ATOM 0 HA LYS A 10 13.903 3.000 -9.316 1.00 44.43 H new ATOM 0 HB2 LYS A 10 15.289 3.412 -7.471 1.00 33.21 H new ATOM 0 HB3 LYS A 10 13.713 3.178 -6.741 1.00 33.21 H new ATOM 0 HG2 LYS A 10 14.353 0.768 -6.303 1.00 1.32 H new ATOM 0 HG3 LYS A 10 15.965 1.143 -6.879 1.00 1.32 H new ATOM 0 HD2 LYS A 10 14.774 2.900 -4.745 1.00 73.33 H new ATOM 0 HD3 LYS A 10 15.329 1.302 -4.286 1.00 73.33 H new ATOM 0 HE2 LYS A 10 17.426 2.230 -5.859 1.00 72.11 H new ATOM 0 HE3 LYS A 10 16.888 3.691 -5.054 1.00 72.11 H new ATOM 0 HZ1 LYS A 10 18.567 2.546 -3.761 1.00 1.24 H new ATOM 0 HZ2 LYS A 10 17.094 2.557 -2.918 1.00 1.24 H new ATOM 0 HZ3 LYS A 10 17.615 1.141 -3.698 1.00 1.24 H new ATOM 192 N GLU A 11 14.684 -0.141 -8.855 1.00 22.11 N ATOM 193 CA GLU A 11 15.517 -1.233 -9.345 1.00 51.04 C ATOM 194 C GLU A 11 15.194 -1.551 -10.803 1.00 5.13 C ATOM 195 O GLU A 11 16.083 -1.880 -11.588 1.00 52.43 O ATOM 196 CB GLU A 11 15.319 -2.482 -8.484 1.00 12.33 C ATOM 197 CG GLU A 11 16.225 -2.531 -7.265 1.00 44.53 C ATOM 198 CD GLU A 11 17.594 -3.102 -7.579 1.00 62.41 C ATOM 199 OE1 GLU A 11 17.687 -4.325 -7.814 1.00 24.20 O ATOM 200 OE2 GLU A 11 18.573 -2.326 -7.590 1.00 35.01 O ATOM 0 H GLU A 11 13.927 -0.432 -8.237 1.00 22.11 H new ATOM 0 HA GLU A 11 16.559 -0.918 -9.281 1.00 51.04 H new ATOM 0 HB2 GLU A 11 14.280 -2.526 -8.156 1.00 12.33 H new ATOM 0 HB3 GLU A 11 15.498 -3.367 -9.095 1.00 12.33 H new ATOM 0 HG2 GLU A 11 16.339 -1.525 -6.861 1.00 44.53 H new ATOM 0 HG3 GLU A 11 15.753 -3.134 -6.490 1.00 44.53 H new ATOM 207 N MET A 12 13.917 -1.451 -11.155 1.00 40.33 N ATOM 208 CA MET A 12 13.477 -1.727 -12.518 1.00 11.11 C ATOM 209 C MET A 12 13.858 -0.585 -13.454 1.00 42.34 C ATOM 210 O MET A 12 14.011 -0.783 -14.659 1.00 53.33 O ATOM 211 CB MET A 12 11.963 -1.947 -12.553 1.00 3.00 C ATOM 212 CG MET A 12 11.552 -3.387 -12.292 1.00 4.02 C ATOM 213 SD MET A 12 9.768 -3.628 -12.385 1.00 11.24 S ATOM 214 CE MET A 12 9.338 -3.646 -10.646 1.00 12.51 C ATOM 0 H MET A 12 13.169 -1.181 -10.516 1.00 40.33 H new ATOM 0 HA MET A 12 13.977 -2.634 -12.858 1.00 11.11 H new ATOM 0 HB2 MET A 12 11.493 -1.303 -11.809 1.00 3.00 H new ATOM 0 HB3 MET A 12 11.582 -1.640 -13.527 1.00 3.00 H new ATOM 0 HG2 MET A 12 12.041 -4.037 -13.017 1.00 4.02 H new ATOM 0 HG3 MET A 12 11.904 -3.688 -11.305 1.00 4.02 H new ATOM 0 HE1 MET A 12 8.263 -3.788 -10.539 1.00 12.51 H new ATOM 0 HE2 MET A 12 9.863 -4.462 -10.150 1.00 12.51 H new ATOM 0 HE3 MET A 12 9.627 -2.699 -10.190 1.00 12.51 H new ATOM 224 N MET A 13 14.010 0.610 -12.892 1.00 61.12 N ATOM 225 CA MET A 13 14.375 1.783 -13.678 1.00 55.10 C ATOM 226 C MET A 13 15.875 1.809 -13.952 1.00 11.41 C ATOM 227 O MET A 13 16.310 2.203 -15.034 1.00 21.45 O ATOM 228 CB MET A 13 13.955 3.062 -12.950 1.00 73.51 C ATOM 229 CG MET A 13 13.471 4.160 -13.882 1.00 54.41 C ATOM 230 SD MET A 13 14.336 5.721 -13.624 1.00 40.14 S ATOM 231 CE MET A 13 13.072 6.893 -14.110 1.00 41.43 C ATOM 0 H MET A 13 13.886 0.791 -11.896 1.00 61.12 H new ATOM 0 HA MET A 13 13.851 1.728 -14.632 1.00 55.10 H new ATOM 0 HB2 MET A 13 13.163 2.823 -12.241 1.00 73.51 H new ATOM 0 HB3 MET A 13 14.800 3.435 -12.371 1.00 73.51 H new ATOM 0 HG2 MET A 13 13.607 3.840 -14.915 1.00 54.41 H new ATOM 0 HG3 MET A 13 12.402 4.312 -13.733 1.00 54.41 H new ATOM 0 HE1 MET A 13 13.457 7.907 -14.005 1.00 41.43 H new ATOM 0 HE2 MET A 13 12.792 6.716 -15.149 1.00 41.43 H new ATOM 0 HE3 MET A 13 12.197 6.769 -13.472 1.00 41.43 H new ATOM 241 N GLU A 14 16.660 1.389 -12.965 1.00 33.42 N ATOM 242 CA GLU A 14 18.111 1.366 -13.101 1.00 24.22 C ATOM 243 C GLU A 14 18.553 0.243 -14.036 1.00 14.51 C ATOM 244 O GLU A 14 19.555 0.366 -14.738 1.00 65.13 O ATOM 245 CB GLU A 14 18.772 1.193 -11.731 1.00 75.43 C ATOM 246 CG GLU A 14 19.225 2.500 -11.105 1.00 2.34 C ATOM 247 CD GLU A 14 19.306 2.425 -9.592 1.00 44.13 C ATOM 248 OE1 GLU A 14 18.318 1.987 -8.967 1.00 0.22 O ATOM 249 OE2 GLU A 14 20.357 2.804 -9.034 1.00 43.04 O ATOM 0 H GLU A 14 16.315 1.060 -12.063 1.00 33.42 H new ATOM 0 HA GLU A 14 18.424 2.318 -13.530 1.00 24.22 H new ATOM 0 HB2 GLU A 14 18.070 0.702 -11.058 1.00 75.43 H new ATOM 0 HB3 GLU A 14 19.632 0.531 -11.833 1.00 75.43 H new ATOM 0 HG2 GLU A 14 20.202 2.770 -11.505 1.00 2.34 H new ATOM 0 HG3 GLU A 14 18.534 3.293 -11.389 1.00 2.34 H new ATOM 256 N GLU A 15 17.796 -0.849 -14.038 1.00 32.54 N ATOM 257 CA GLU A 15 18.110 -1.994 -14.885 1.00 13.11 C ATOM 258 C GLU A 15 17.771 -1.700 -16.344 1.00 31.15 C ATOM 259 O GLU A 15 18.420 -2.208 -17.257 1.00 61.31 O ATOM 260 CB GLU A 15 17.345 -3.232 -14.412 1.00 23.03 C ATOM 261 CG GLU A 15 15.981 -3.390 -15.061 1.00 52.02 C ATOM 262 CD GLU A 15 15.074 -4.330 -14.291 1.00 75.15 C ATOM 263 OE1 GLU A 15 15.468 -4.767 -13.190 1.00 51.12 O ATOM 264 OE2 GLU A 15 13.968 -4.628 -14.791 1.00 64.50 O ATOM 0 H GLU A 15 16.961 -0.965 -13.463 1.00 32.54 H new ATOM 0 HA GLU A 15 19.180 -2.187 -14.810 1.00 13.11 H new ATOM 0 HB2 GLU A 15 17.942 -4.119 -14.621 1.00 23.03 H new ATOM 0 HB3 GLU A 15 17.219 -3.180 -13.331 1.00 23.03 H new ATOM 0 HG2 GLU A 15 15.504 -2.413 -15.138 1.00 52.02 H new ATOM 0 HG3 GLU A 15 16.107 -3.764 -16.077 1.00 52.02 H new ATOM 271 N ALA A 16 16.749 -0.877 -16.553 1.00 51.22 N ATOM 272 CA ALA A 16 16.324 -0.514 -17.899 1.00 41.24 C ATOM 273 C ALA A 16 16.973 0.792 -18.346 1.00 75.04 C ATOM 274 O ALA A 16 16.887 1.170 -19.514 1.00 1.42 O ATOM 275 CB ALA A 16 14.808 -0.401 -17.962 1.00 61.00 C ATOM 0 H ALA A 16 16.200 -0.449 -15.807 1.00 51.22 H new ATOM 0 HA ALA A 16 16.647 -1.302 -18.580 1.00 41.24 H new ATOM 0 HB1 ALA A 16 14.505 -0.129 -18.973 1.00 61.00 H new ATOM 0 HB2 ALA A 16 14.360 -1.358 -17.694 1.00 61.00 H new ATOM 0 HB3 ALA A 16 14.471 0.365 -17.264 1.00 61.00 H new ATOM 281 N ASN A 17 17.620 1.477 -17.409 1.00 62.23 N ATOM 282 CA ASN A 17 18.282 2.742 -17.707 1.00 62.32 C ATOM 283 C ASN A 17 19.695 2.506 -18.232 1.00 23.22 C ATOM 284 O ASN A 17 20.352 3.428 -18.714 1.00 73.21 O ATOM 285 CB ASN A 17 18.331 3.623 -16.457 1.00 74.32 C ATOM 286 CG ASN A 17 17.179 4.608 -16.399 1.00 61.22 C ATOM 287 OD1 ASN A 17 17.314 5.706 -15.859 1.00 53.05 O ATOM 288 ND2 ASN A 17 16.038 4.218 -16.956 1.00 65.24 N ATOM 0 H ASN A 17 17.700 1.178 -16.437 1.00 62.23 H new ATOM 0 HA ASN A 17 17.706 3.251 -18.480 1.00 62.32 H new ATOM 0 HB2 ASN A 17 18.310 2.991 -15.569 1.00 74.32 H new ATOM 0 HB3 ASN A 17 19.274 4.169 -16.437 1.00 74.32 H new ATOM 0 HD21 ASN A 17 15.228 4.838 -16.947 1.00 65.24 H new ATOM 0 HD22 ASN A 17 15.972 3.299 -17.393 1.00 65.24 H new ATOM 295 N GLY A 18 20.157 1.263 -18.134 1.00 63.22 N ATOM 296 CA GLY A 18 21.489 0.927 -18.603 1.00 41.41 C ATOM 297 C GLY A 18 22.372 0.382 -17.499 1.00 24.05 C ATOM 298 O GLY A 18 23.546 0.739 -17.401 1.00 50.21 O ATOM 0 H GLY A 18 19.633 0.483 -17.738 1.00 63.22 H new ATOM 0 HA2 GLY A 18 21.414 0.189 -19.402 1.00 41.41 H new ATOM 0 HA3 GLY A 18 21.955 1.815 -19.032 1.00 41.41 H new ATOM 302 N GLN A 19 21.807 -0.484 -16.664 1.00 32.11 N ATOM 303 CA GLN A 19 22.551 -1.077 -15.559 1.00 61.44 C ATOM 304 C GLN A 19 23.903 -1.601 -16.033 1.00 73.52 C ATOM 305 O GLN A 19 24.849 -1.701 -15.252 1.00 21.24 O ATOM 306 CB GLN A 19 21.745 -2.212 -14.924 1.00 40.25 C ATOM 307 CG GLN A 19 22.592 -3.183 -14.118 1.00 42.21 C ATOM 308 CD GLN A 19 23.373 -2.498 -13.014 1.00 45.01 C ATOM 309 OE1 GLN A 19 23.140 -1.329 -12.706 1.00 1.11 O ATOM 310 NE2 GLN A 19 24.308 -3.224 -12.411 1.00 74.24 N ATOM 0 H GLN A 19 20.837 -0.791 -16.732 1.00 32.11 H new ATOM 0 HA GLN A 19 22.723 -0.302 -14.812 1.00 61.44 H new ATOM 0 HB2 GLN A 19 20.981 -1.785 -14.275 1.00 40.25 H new ATOM 0 HB3 GLN A 19 21.226 -2.761 -15.709 1.00 40.25 H new ATOM 0 HG2 GLN A 19 21.947 -3.946 -13.682 1.00 42.21 H new ATOM 0 HG3 GLN A 19 23.286 -3.695 -14.785 1.00 42.21 H new ATOM 0 HE21 GLN A 19 24.468 -4.190 -12.698 1.00 74.24 H new ATOM 0 HE22 GLN A 19 24.866 -2.816 -11.661 1.00 74.24 H new ATOM 319 N ILE A 20 23.985 -1.935 -17.317 1.00 25.03 N ATOM 320 CA ILE A 20 25.222 -2.448 -17.894 1.00 34.11 C ATOM 321 C ILE A 20 25.701 -1.565 -19.041 1.00 0.33 C ATOM 322 O ILE A 20 26.824 -1.711 -19.523 1.00 74.21 O ATOM 323 CB ILE A 20 25.047 -3.889 -18.409 1.00 53.13 C ATOM 324 CG1 ILE A 20 23.935 -4.599 -17.635 1.00 33.32 C ATOM 325 CG2 ILE A 20 26.355 -4.656 -18.291 1.00 62.14 C ATOM 326 CD1 ILE A 20 22.555 -4.367 -18.209 1.00 72.12 C ATOM 0 H ILE A 20 23.211 -1.860 -17.977 1.00 25.03 H new ATOM 0 HA ILE A 20 25.968 -2.443 -17.099 1.00 34.11 H new ATOM 0 HB ILE A 20 24.764 -3.851 -19.461 1.00 53.13 H new ATOM 0 HG12 ILE A 20 24.139 -5.670 -17.622 1.00 33.32 H new ATOM 0 HG13 ILE A 20 23.951 -4.259 -16.599 1.00 33.32 H new ATOM 0 HG21 ILE A 20 26.215 -5.672 -18.659 1.00 62.14 H new ATOM 0 HG22 ILE A 20 27.123 -4.158 -18.883 1.00 62.14 H new ATOM 0 HG23 ILE A 20 26.665 -4.688 -17.247 1.00 62.14 H new ATOM 0 HD11 ILE A 20 21.817 -4.900 -17.610 1.00 72.12 H new ATOM 0 HD12 ILE A 20 22.330 -3.300 -18.196 1.00 72.12 H new ATOM 0 HD13 ILE A 20 22.522 -4.733 -19.235 1.00 72.12 H new ATOM 338 N ALA A 21 24.843 -0.646 -19.471 1.00 73.04 N ATOM 339 CA ALA A 21 25.180 0.264 -20.559 1.00 13.22 C ATOM 340 C ALA A 21 25.446 1.671 -20.034 1.00 52.24 C ATOM 341 O ALA A 21 25.115 2.009 -18.898 1.00 30.14 O ATOM 342 CB ALA A 21 24.064 0.287 -21.593 1.00 63.43 C ATOM 0 H ALA A 21 23.909 -0.512 -19.083 1.00 73.04 H new ATOM 0 HA ALA A 21 26.092 -0.098 -21.033 1.00 13.22 H new ATOM 0 HB1 ALA A 21 24.329 0.971 -22.399 1.00 63.43 H new ATOM 0 HB2 ALA A 21 23.923 -0.715 -21.998 1.00 63.43 H new ATOM 0 HB3 ALA A 21 23.139 0.622 -21.123 1.00 63.43 H new ATOM 348 N PRO A 22 26.058 2.513 -20.880 1.00 63.13 N ATOM 349 CA PRO A 22 26.382 3.897 -20.523 1.00 45.24 C ATOM 350 C PRO A 22 25.139 4.771 -20.400 1.00 74.45 C ATOM 351 O PRO A 22 25.225 5.941 -20.029 1.00 65.53 O ATOM 352 CB PRO A 22 27.254 4.369 -21.690 1.00 2.43 C ATOM 353 CG PRO A 22 26.846 3.513 -22.838 1.00 64.14 C ATOM 354 CD PRO A 22 26.481 2.178 -22.250 1.00 62.05 C ATOM 0 HA PRO A 22 26.872 3.963 -19.552 1.00 45.24 H new ATOM 0 HB2 PRO A 22 27.090 5.425 -21.905 1.00 2.43 H new ATOM 0 HB3 PRO A 22 28.314 4.251 -21.465 1.00 2.43 H new ATOM 0 HG2 PRO A 22 26.000 3.950 -23.369 1.00 64.14 H new ATOM 0 HG3 PRO A 22 27.658 3.413 -23.558 1.00 64.14 H new ATOM 0 HD2 PRO A 22 25.680 1.697 -22.812 1.00 62.05 H new ATOM 0 HD3 PRO A 22 27.328 1.492 -22.253 1.00 62.05 H new ATOM 362 N GLU A 23 23.983 4.194 -20.714 1.00 74.21 N ATOM 363 CA GLU A 23 22.721 4.922 -20.638 1.00 63.45 C ATOM 364 C GLU A 23 22.410 5.322 -19.199 1.00 74.13 C ATOM 365 O GLU A 23 21.829 6.377 -18.950 1.00 12.24 O ATOM 366 CB GLU A 23 21.581 4.070 -21.201 1.00 1.11 C ATOM 367 CG GLU A 23 21.452 4.148 -22.713 1.00 13.32 C ATOM 368 CD GLU A 23 20.057 4.541 -23.159 1.00 51.33 C ATOM 369 OE1 GLU A 23 19.149 3.686 -23.090 1.00 65.21 O ATOM 370 OE2 GLU A 23 19.873 5.703 -23.578 1.00 14.10 O ATOM 0 H GLU A 23 23.894 3.226 -21.023 1.00 74.21 H new ATOM 0 HA GLU A 23 22.817 5.828 -21.236 1.00 63.45 H new ATOM 0 HB2 GLU A 23 21.738 3.031 -20.911 1.00 1.11 H new ATOM 0 HB3 GLU A 23 20.642 4.389 -20.748 1.00 1.11 H new ATOM 0 HG2 GLU A 23 22.170 4.872 -23.098 1.00 13.32 H new ATOM 0 HG3 GLU A 23 21.709 3.182 -23.146 1.00 13.32 H new ATOM 377 N ASN A 24 22.800 4.470 -18.257 1.00 11.24 N ATOM 378 CA ASN A 24 22.562 4.734 -16.842 1.00 75.22 C ATOM 379 C ASN A 24 23.070 6.119 -16.454 1.00 32.23 C ATOM 380 O ASN A 24 24.272 6.330 -16.302 1.00 2.33 O ATOM 381 CB ASN A 24 23.243 3.668 -15.981 1.00 42.25 C ATOM 382 CG ASN A 24 22.298 3.051 -14.969 1.00 74.34 C ATOM 383 OD1 ASN A 24 22.472 3.212 -13.761 1.00 60.14 O ATOM 384 ND2 ASN A 24 21.289 2.339 -15.459 1.00 65.44 N ATOM 0 H ASN A 24 23.282 3.591 -18.447 1.00 11.24 H new ATOM 0 HA ASN A 24 21.487 4.699 -16.667 1.00 75.22 H new ATOM 0 HB2 ASN A 24 23.642 2.885 -16.626 1.00 42.25 H new ATOM 0 HB3 ASN A 24 24.090 4.113 -15.459 1.00 42.25 H new ATOM 0 HD21 ASN A 24 20.620 1.900 -14.826 1.00 65.44 H new ATOM 0 HD22 ASN A 24 21.183 2.232 -16.468 1.00 65.44 H new