USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -170:sc= -0.0251 (180deg=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -164:sc= 0 (180deg=-0.531) USER MOD Single : A 17 ASN : amide:sc= -1.57 K(o=-1.6,f=-0.72) USER MOD Single : A 19 GLN : amide:sc= -2.02 X(o=-2,f=-2.4!) USER MOD Single : A 24 ASN : amide:sc= -2.15 K(o=-2.1,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.956 -1.327 -0.074 1.00 4.34 N ATOM 2 CA LYS A 1 1.752 -1.330 -1.295 1.00 64.11 C ATOM 3 C LYS A 1 2.681 -0.121 -1.343 1.00 21.02 C ATOM 4 O LYS A 1 2.352 0.904 -1.941 1.00 24.42 O ATOM 5 CB LYS A 1 0.839 -1.334 -2.523 1.00 44.03 C ATOM 6 CG LYS A 1 0.672 -2.706 -3.152 1.00 60.34 C ATOM 7 CD LYS A 1 0.826 -2.650 -4.663 1.00 51.20 C ATOM 8 CE LYS A 1 -0.153 -1.667 -5.287 1.00 2.54 C ATOM 9 NZ LYS A 1 -1.558 -1.952 -4.884 1.00 41.11 N ATOM 0 H1 LYS A 1 0.332 -2.159 -0.064 1.00 4.34 H new ATOM 0 H2 LYS A 1 1.587 -1.358 0.752 1.00 4.34 H new ATOM 0 H3 LYS A 1 0.380 -0.462 -0.037 1.00 4.34 H new ATOM 0 HA LYS A 1 2.361 -2.234 -1.299 1.00 64.11 H new ATOM 0 HB2 LYS A 1 -0.141 -0.953 -2.238 1.00 44.03 H new ATOM 0 HB3 LYS A 1 1.243 -0.649 -3.268 1.00 44.03 H new ATOM 0 HG2 LYS A 1 1.411 -3.391 -2.735 1.00 60.34 H new ATOM 0 HG3 LYS A 1 -0.310 -3.105 -2.900 1.00 60.34 H new ATOM 0 HD2 LYS A 1 1.846 -2.359 -4.915 1.00 51.20 H new ATOM 0 HD3 LYS A 1 0.664 -3.643 -5.083 1.00 51.20 H new ATOM 0 HE2 LYS A 1 0.112 -0.652 -4.989 1.00 2.54 H new ATOM 0 HE3 LYS A 1 -0.070 -1.712 -6.373 1.00 2.54 H new ATOM 0 HZ1 LYS A 1 -2.207 -1.375 -5.456 1.00 41.11 H new ATOM 0 HZ2 LYS A 1 -1.765 -2.960 -5.036 1.00 41.11 H new ATOM 0 HZ3 LYS A 1 -1.684 -1.720 -3.878 1.00 41.11 H new ATOM 23 N VAL A 2 3.843 -0.248 -0.710 1.00 3.30 N ATOM 24 CA VAL A 2 4.821 0.834 -0.683 1.00 33.24 C ATOM 25 C VAL A 2 6.232 0.294 -0.483 1.00 23.22 C ATOM 26 O VAL A 2 7.186 0.779 -1.090 1.00 12.30 O ATOM 27 CB VAL A 2 4.507 1.846 0.435 1.00 20.34 C ATOM 28 CG1 VAL A 2 5.662 2.819 0.615 1.00 63.23 C ATOM 29 CG2 VAL A 2 3.215 2.589 0.133 1.00 12.41 C ATOM 0 H VAL A 2 4.130 -1.089 -0.209 1.00 3.30 H new ATOM 0 HA VAL A 2 4.762 1.339 -1.647 1.00 33.24 H new ATOM 0 HB VAL A 2 4.375 1.300 1.369 1.00 20.34 H new ATOM 0 HG11 VAL A 2 5.422 3.526 1.409 1.00 63.23 H new ATOM 0 HG12 VAL A 2 6.564 2.268 0.881 1.00 63.23 H new ATOM 0 HG13 VAL A 2 5.829 3.361 -0.316 1.00 63.23 H new ATOM 0 HG21 VAL A 2 3.008 3.300 0.933 1.00 12.41 H new ATOM 0 HG22 VAL A 2 3.315 3.124 -0.811 1.00 12.41 H new ATOM 0 HG23 VAL A 2 2.394 1.876 0.060 1.00 12.41 H new ATOM 39 N GLY A 3 6.358 -0.716 0.373 1.00 4.23 N ATOM 40 CA GLY A 3 7.657 -1.306 0.638 1.00 24.10 C ATOM 41 C GLY A 3 8.162 -2.142 -0.522 1.00 14.04 C ATOM 42 O GLY A 3 9.327 -2.538 -0.550 1.00 70.14 O ATOM 0 H GLY A 3 5.584 -1.136 0.887 1.00 4.23 H new ATOM 0 HA2 GLY A 3 8.375 -0.514 0.851 1.00 24.10 H new ATOM 0 HA3 GLY A 3 7.595 -1.929 1.530 1.00 24.10 H new ATOM 46 N PHE A 4 7.282 -2.413 -1.480 1.00 40.33 N ATOM 47 CA PHE A 4 7.644 -3.210 -2.647 1.00 13.42 C ATOM 48 C PHE A 4 8.260 -2.334 -3.734 1.00 55.20 C ATOM 49 O PHE A 4 9.215 -2.732 -4.401 1.00 30.14 O ATOM 50 CB PHE A 4 6.414 -3.935 -3.196 1.00 73.23 C ATOM 51 CG PHE A 4 5.489 -4.442 -2.127 1.00 21.13 C ATOM 52 CD1 PHE A 4 4.596 -3.587 -1.502 1.00 55.15 C ATOM 53 CD2 PHE A 4 5.514 -5.774 -1.745 1.00 41.12 C ATOM 54 CE1 PHE A 4 3.743 -4.050 -0.518 1.00 70.31 C ATOM 55 CE2 PHE A 4 4.664 -6.243 -0.762 1.00 32.02 C ATOM 56 CZ PHE A 4 3.778 -5.380 -0.147 1.00 0.04 C ATOM 0 H PHE A 4 6.314 -2.093 -1.472 1.00 40.33 H new ATOM 0 HA PHE A 4 8.384 -3.948 -2.337 1.00 13.42 H new ATOM 0 HB2 PHE A 4 5.864 -3.257 -3.849 1.00 73.23 H new ATOM 0 HB3 PHE A 4 6.741 -4.774 -3.810 1.00 73.23 H new ATOM 0 HD1 PHE A 4 4.566 -2.546 -1.787 1.00 55.15 H new ATOM 0 HD2 PHE A 4 6.206 -6.453 -2.221 1.00 41.12 H new ATOM 0 HE1 PHE A 4 3.050 -3.373 -0.040 1.00 70.31 H new ATOM 0 HE2 PHE A 4 4.692 -7.284 -0.475 1.00 32.02 H new ATOM 0 HZ PHE A 4 3.114 -5.745 0.623 1.00 0.04 H new ATOM 66 N PHE A 5 7.705 -1.139 -3.908 1.00 13.24 N ATOM 67 CA PHE A 5 8.197 -0.206 -4.915 1.00 24.33 C ATOM 68 C PHE A 5 9.571 0.335 -4.529 1.00 11.11 C ATOM 69 O PHE A 5 10.415 0.590 -5.389 1.00 14.34 O ATOM 70 CB PHE A 5 7.213 0.951 -5.094 1.00 34.00 C ATOM 71 CG PHE A 5 5.794 0.504 -5.305 1.00 22.15 C ATOM 72 CD1 PHE A 5 5.007 0.122 -4.230 1.00 4.33 C ATOM 73 CD2 PHE A 5 5.248 0.466 -6.577 1.00 74.31 C ATOM 74 CE1 PHE A 5 3.702 -0.290 -4.421 1.00 23.31 C ATOM 75 CE2 PHE A 5 3.943 0.054 -6.774 1.00 52.44 C ATOM 76 CZ PHE A 5 3.169 -0.323 -5.695 1.00 31.14 C ATOM 0 H PHE A 5 6.914 -0.794 -3.364 1.00 13.24 H new ATOM 0 HA PHE A 5 8.289 -0.744 -5.859 1.00 24.33 H new ATOM 0 HB2 PHE A 5 7.256 1.594 -4.215 1.00 34.00 H new ATOM 0 HB3 PHE A 5 7.526 1.555 -5.946 1.00 34.00 H new ATOM 0 HD1 PHE A 5 5.418 0.147 -3.232 1.00 4.33 H new ATOM 0 HD2 PHE A 5 5.848 0.762 -7.425 1.00 74.31 H new ATOM 0 HE1 PHE A 5 3.099 -0.586 -3.575 1.00 23.31 H new ATOM 0 HE2 PHE A 5 3.529 0.027 -7.771 1.00 52.44 H new ATOM 0 HZ PHE A 5 2.149 -0.643 -5.847 1.00 31.14 H new ATOM 86 N LYS A 6 9.788 0.509 -3.230 1.00 21.33 N ATOM 87 CA LYS A 6 11.058 1.019 -2.727 1.00 63.03 C ATOM 88 C LYS A 6 12.223 0.177 -3.238 1.00 41.11 C ATOM 89 O LYS A 6 13.327 0.685 -3.439 1.00 74.53 O ATOM 90 CB LYS A 6 11.057 1.032 -1.197 1.00 31.30 C ATOM 91 CG LYS A 6 11.437 -0.302 -0.577 1.00 45.23 C ATOM 92 CD LYS A 6 10.948 -0.410 0.857 1.00 31.20 C ATOM 93 CE LYS A 6 12.071 -0.153 1.850 1.00 31.32 C ATOM 94 NZ LYS A 6 12.027 1.233 2.391 1.00 14.42 N ATOM 0 H LYS A 6 9.100 0.304 -2.506 1.00 21.33 H new ATOM 0 HA LYS A 6 11.181 2.039 -3.092 1.00 63.03 H new ATOM 0 HB2 LYS A 6 11.751 1.796 -0.848 1.00 31.30 H new ATOM 0 HB3 LYS A 6 10.066 1.317 -0.845 1.00 31.30 H new ATOM 0 HG2 LYS A 6 11.013 -1.113 -1.169 1.00 45.23 H new ATOM 0 HG3 LYS A 6 12.520 -0.421 -0.603 1.00 45.23 H new ATOM 0 HD2 LYS A 6 10.143 0.306 1.023 1.00 31.20 H new ATOM 0 HD3 LYS A 6 10.531 -1.403 1.027 1.00 31.20 H new ATOM 0 HE2 LYS A 6 11.999 -0.866 2.671 1.00 31.32 H new ATOM 0 HE3 LYS A 6 13.032 -0.323 1.364 1.00 31.32 H new ATOM 0 HZ1 LYS A 6 12.808 1.368 3.064 1.00 14.42 H new ATOM 0 HZ2 LYS A 6 12.121 1.914 1.610 1.00 14.42 H new ATOM 0 HZ3 LYS A 6 11.121 1.387 2.878 1.00 14.42 H new ATOM 108 N ARG A 7 11.970 -1.111 -3.447 1.00 53.32 N ATOM 109 CA ARG A 7 12.998 -2.022 -3.935 1.00 74.20 C ATOM 110 C ARG A 7 12.700 -2.462 -5.366 1.00 12.05 C ATOM 111 O ARG A 7 13.587 -2.930 -6.078 1.00 23.52 O ATOM 112 CB ARG A 7 13.097 -3.247 -3.024 1.00 22.11 C ATOM 113 CG ARG A 7 13.864 -2.988 -1.737 1.00 73.22 C ATOM 114 CD ARG A 7 13.213 -3.684 -0.552 1.00 1.43 C ATOM 115 NE ARG A 7 13.788 -5.004 -0.309 1.00 10.05 N ATOM 116 CZ ARG A 7 13.281 -5.879 0.552 1.00 33.24 C ATOM 117 NH1 ARG A 7 12.194 -5.576 1.248 1.00 14.11 N ATOM 118 NH2 ARG A 7 13.861 -7.061 0.718 1.00 32.03 N ATOM 0 H ARG A 7 11.062 -1.547 -3.286 1.00 53.32 H new ATOM 0 HA ARG A 7 13.951 -1.493 -3.927 1.00 74.20 H new ATOM 0 HB2 ARG A 7 12.092 -3.587 -2.776 1.00 22.11 H new ATOM 0 HB3 ARG A 7 13.582 -4.057 -3.569 1.00 22.11 H new ATOM 0 HG2 ARG A 7 14.890 -3.338 -1.847 1.00 73.22 H new ATOM 0 HG3 ARG A 7 13.911 -1.915 -1.550 1.00 73.22 H new ATOM 0 HD2 ARG A 7 13.330 -3.068 0.339 1.00 1.43 H new ATOM 0 HD3 ARG A 7 12.143 -3.783 -0.733 1.00 1.43 H new ATOM 0 HE ARG A 7 14.625 -5.269 -0.829 1.00 10.05 H new ATOM 0 HH11 ARG A 7 11.745 -4.669 1.123 1.00 14.11 H new ATOM 0 HH12 ARG A 7 11.807 -6.250 1.908 1.00 14.11 H new ATOM 0 HH21 ARG A 7 14.697 -7.298 0.184 1.00 32.03 H new ATOM 0 HH22 ARG A 7 13.471 -7.732 1.380 1.00 32.03 H new ATOM 132 N GLN A 8 11.446 -2.308 -5.778 1.00 14.34 N ATOM 133 CA GLN A 8 11.031 -2.690 -7.122 1.00 64.23 C ATOM 134 C GLN A 8 11.183 -1.522 -8.091 1.00 61.45 C ATOM 135 O GLN A 8 11.708 -1.682 -9.194 1.00 12.31 O ATOM 136 CB GLN A 8 9.581 -3.176 -7.113 1.00 51.22 C ATOM 137 CG GLN A 8 9.119 -3.738 -8.448 1.00 41.00 C ATOM 138 CD GLN A 8 7.658 -4.143 -8.437 1.00 24.44 C ATOM 139 OE1 GLN A 8 7.083 -4.405 -7.380 1.00 10.43 O ATOM 140 NE2 GLN A 8 7.050 -4.198 -9.615 1.00 53.14 N ATOM 0 H GLN A 8 10.700 -1.921 -5.200 1.00 14.34 H new ATOM 0 HA GLN A 8 11.676 -3.502 -7.457 1.00 64.23 H new ATOM 0 HB2 GLN A 8 9.468 -3.943 -6.347 1.00 51.22 H new ATOM 0 HB3 GLN A 8 8.931 -2.347 -6.832 1.00 51.22 H new ATOM 0 HG2 GLN A 8 9.279 -2.992 -9.227 1.00 41.00 H new ATOM 0 HG3 GLN A 8 9.730 -4.603 -8.705 1.00 41.00 H new ATOM 0 HE21 GLN A 8 7.565 -3.972 -10.466 1.00 53.14 H new ATOM 0 HE22 GLN A 8 6.067 -4.466 -9.670 1.00 53.14 H new ATOM 149 N TYR A 9 10.720 -0.350 -7.674 1.00 3.44 N ATOM 150 CA TYR A 9 10.802 0.845 -8.506 1.00 31.21 C ATOM 151 C TYR A 9 12.255 1.225 -8.772 1.00 43.01 C ATOM 152 O TYR A 9 12.622 1.581 -9.892 1.00 73.55 O ATOM 153 CB TYR A 9 10.073 2.010 -7.835 1.00 51.21 C ATOM 154 CG TYR A 9 10.091 3.285 -8.649 1.00 32.53 C ATOM 155 CD1 TYR A 9 11.260 4.019 -8.801 1.00 24.31 C ATOM 156 CD2 TYR A 9 8.938 3.754 -9.266 1.00 71.33 C ATOM 157 CE1 TYR A 9 11.281 5.184 -9.543 1.00 20.23 C ATOM 158 CE2 TYR A 9 8.949 4.917 -10.011 1.00 45.12 C ATOM 159 CZ TYR A 9 10.123 5.629 -10.146 1.00 62.20 C ATOM 160 OH TYR A 9 10.140 6.788 -10.887 1.00 50.20 O ATOM 0 H TYR A 9 10.284 -0.201 -6.764 1.00 3.44 H new ATOM 0 HA TYR A 9 10.322 0.626 -9.460 1.00 31.21 H new ATOM 0 HB2 TYR A 9 9.038 1.722 -7.650 1.00 51.21 H new ATOM 0 HB3 TYR A 9 10.529 2.202 -6.864 1.00 51.21 H new ATOM 0 HD1 TYR A 9 12.169 3.673 -8.331 1.00 24.31 H new ATOM 0 HD2 TYR A 9 8.017 3.200 -9.161 1.00 71.33 H new ATOM 0 HE1 TYR A 9 12.199 5.743 -9.650 1.00 20.23 H new ATOM 0 HE2 TYR A 9 8.044 5.267 -10.485 1.00 45.12 H new ATOM 0 HH TYR A 9 9.244 6.961 -11.245 1.00 50.20 H new ATOM 170 N LYS A 10 13.080 1.147 -7.733 1.00 61.14 N ATOM 171 CA LYS A 10 14.495 1.480 -7.852 1.00 54.12 C ATOM 172 C LYS A 10 15.236 0.424 -8.666 1.00 52.53 C ATOM 173 O LYS A 10 16.230 0.723 -9.327 1.00 54.14 O ATOM 174 CB LYS A 10 15.128 1.607 -6.465 1.00 10.21 C ATOM 175 CG LYS A 10 14.277 2.386 -5.477 1.00 1.12 C ATOM 176 CD LYS A 10 14.068 3.821 -5.931 1.00 32.10 C ATOM 177 CE LYS A 10 14.756 4.807 -4.999 1.00 64.44 C ATOM 178 NZ LYS A 10 14.811 6.176 -5.583 1.00 23.41 N ATOM 0 H LYS A 10 12.793 0.856 -6.799 1.00 61.14 H new ATOM 0 HA LYS A 10 14.576 2.435 -8.370 1.00 54.12 H new ATOM 0 HB2 LYS A 10 15.312 0.609 -6.066 1.00 10.21 H new ATOM 0 HB3 LYS A 10 16.098 2.096 -6.561 1.00 10.21 H new ATOM 0 HG2 LYS A 10 13.310 1.895 -5.362 1.00 1.12 H new ATOM 0 HG3 LYS A 10 14.756 2.379 -4.498 1.00 1.12 H new ATOM 0 HD2 LYS A 10 14.456 3.944 -6.942 1.00 32.10 H new ATOM 0 HD3 LYS A 10 13.001 4.040 -5.970 1.00 32.10 H new ATOM 0 HE2 LYS A 10 14.225 4.839 -4.048 1.00 64.44 H new ATOM 0 HE3 LYS A 10 15.768 4.461 -4.787 1.00 64.44 H new ATOM 0 HZ1 LYS A 10 15.287 6.818 -4.918 1.00 23.41 H new ATOM 0 HZ2 LYS A 10 15.340 6.151 -6.478 1.00 23.41 H new ATOM 0 HZ3 LYS A 10 13.845 6.516 -5.761 1.00 23.41 H new ATOM 192 N GLU A 11 14.744 -0.810 -8.614 1.00 43.40 N ATOM 193 CA GLU A 11 15.361 -1.908 -9.348 1.00 21.52 C ATOM 194 C GLU A 11 14.922 -1.901 -10.809 1.00 72.12 C ATOM 195 O GLU A 11 15.665 -2.326 -11.694 1.00 34.25 O ATOM 196 CB GLU A 11 15.001 -3.248 -8.702 1.00 75.13 C ATOM 197 CG GLU A 11 15.940 -3.655 -7.580 1.00 23.41 C ATOM 198 CD GLU A 11 17.383 -3.759 -8.036 1.00 32.14 C ATOM 199 OE1 GLU A 11 17.618 -3.766 -9.262 1.00 52.33 O ATOM 200 OE2 GLU A 11 18.276 -3.834 -7.167 1.00 2.04 O ATOM 0 H GLU A 11 13.921 -1.074 -8.072 1.00 43.40 H new ATOM 0 HA GLU A 11 16.442 -1.774 -9.311 1.00 21.52 H new ATOM 0 HB2 GLU A 11 13.985 -3.192 -8.312 1.00 75.13 H new ATOM 0 HB3 GLU A 11 15.006 -4.024 -9.468 1.00 75.13 H new ATOM 0 HG2 GLU A 11 15.870 -2.928 -6.771 1.00 23.41 H new ATOM 0 HG3 GLU A 11 15.621 -4.615 -7.174 1.00 23.41 H new ATOM 207 N MET A 12 13.709 -1.415 -11.054 1.00 22.30 N ATOM 208 CA MET A 12 13.171 -1.352 -12.408 1.00 12.22 C ATOM 209 C MET A 12 13.708 -0.132 -13.150 1.00 64.50 C ATOM 210 O MET A 12 13.765 -0.118 -14.379 1.00 40.03 O ATOM 211 CB MET A 12 11.642 -1.307 -12.370 1.00 60.30 C ATOM 212 CG MET A 12 11.073 0.101 -12.430 1.00 4.12 C ATOM 213 SD MET A 12 9.319 0.160 -12.016 1.00 44.12 S ATOM 214 CE MET A 12 8.983 1.908 -12.217 1.00 31.15 C ATOM 0 H MET A 12 13.081 -1.060 -10.333 1.00 22.30 H new ATOM 0 HA MET A 12 13.488 -2.248 -12.941 1.00 12.22 H new ATOM 0 HB2 MET A 12 11.249 -1.885 -13.207 1.00 60.30 H new ATOM 0 HB3 MET A 12 11.295 -1.791 -11.457 1.00 60.30 H new ATOM 0 HG2 MET A 12 11.626 0.742 -11.743 1.00 4.12 H new ATOM 0 HG3 MET A 12 11.220 0.506 -13.431 1.00 4.12 H new ATOM 0 HE1 MET A 12 8.038 2.155 -11.734 1.00 31.15 H new ATOM 0 HE2 MET A 12 9.786 2.488 -11.761 1.00 31.15 H new ATOM 0 HE3 MET A 12 8.921 2.147 -13.279 1.00 31.15 H new ATOM 224 N MET A 13 14.101 0.888 -12.395 1.00 45.43 N ATOM 225 CA MET A 13 14.635 2.112 -12.983 1.00 23.31 C ATOM 226 C MET A 13 16.133 1.982 -13.241 1.00 1.33 C ATOM 227 O MET A 13 16.655 2.535 -14.208 1.00 51.13 O ATOM 228 CB MET A 13 14.365 3.304 -12.064 1.00 2.43 C ATOM 229 CG MET A 13 15.276 3.353 -10.848 1.00 2.02 C ATOM 230 SD MET A 13 14.968 4.792 -9.806 1.00 51.11 S ATOM 231 CE MET A 13 16.590 5.046 -9.091 1.00 21.15 C ATOM 0 H MET A 13 14.060 0.892 -11.376 1.00 45.43 H new ATOM 0 HA MET A 13 14.133 2.277 -13.936 1.00 23.31 H new ATOM 0 HB2 MET A 13 14.483 4.226 -12.634 1.00 2.43 H new ATOM 0 HB3 MET A 13 13.328 3.267 -11.730 1.00 2.43 H new ATOM 0 HG2 MET A 13 15.138 2.446 -10.259 1.00 2.02 H new ATOM 0 HG3 MET A 13 16.315 3.364 -11.178 1.00 2.02 H new ATOM 0 HE1 MET A 13 16.561 5.905 -8.420 1.00 21.15 H new ATOM 0 HE2 MET A 13 16.884 4.158 -8.532 1.00 21.15 H new ATOM 0 HE3 MET A 13 17.313 5.230 -9.886 1.00 21.15 H new ATOM 241 N GLU A 14 16.818 1.249 -12.369 1.00 2.35 N ATOM 242 CA GLU A 14 18.256 1.049 -12.503 1.00 4.52 C ATOM 243 C GLU A 14 18.562 -0.015 -13.552 1.00 61.51 C ATOM 244 O GLU A 14 19.645 -0.032 -14.137 1.00 13.13 O ATOM 245 CB GLU A 14 18.865 0.646 -11.158 1.00 44.13 C ATOM 246 CG GLU A 14 19.295 1.828 -10.305 1.00 53.04 C ATOM 247 CD GLU A 14 20.073 1.407 -9.074 1.00 61.31 C ATOM 248 OE1 GLU A 14 20.101 0.195 -8.775 1.00 65.33 O ATOM 249 OE2 GLU A 14 20.654 2.290 -8.409 1.00 42.14 O ATOM 0 H GLU A 14 16.401 0.784 -11.563 1.00 2.35 H new ATOM 0 HA GLU A 14 18.699 1.991 -12.826 1.00 4.52 H new ATOM 0 HB2 GLU A 14 18.138 0.054 -10.603 1.00 44.13 H new ATOM 0 HB3 GLU A 14 19.728 0.005 -11.337 1.00 44.13 H new ATOM 0 HG2 GLU A 14 19.908 2.500 -10.905 1.00 53.04 H new ATOM 0 HG3 GLU A 14 18.413 2.390 -9.998 1.00 53.04 H new ATOM 256 N GLU A 15 17.600 -0.903 -13.784 1.00 11.01 N ATOM 257 CA GLU A 15 17.767 -1.972 -14.761 1.00 60.13 C ATOM 258 C GLU A 15 17.511 -1.461 -16.176 1.00 45.41 C ATOM 259 O GLU A 15 18.102 -1.947 -17.140 1.00 23.44 O ATOM 260 CB GLU A 15 16.820 -3.132 -14.448 1.00 21.41 C ATOM 261 CG GLU A 15 15.375 -2.858 -14.828 1.00 72.35 C ATOM 262 CD GLU A 15 15.008 -3.437 -16.181 1.00 51.23 C ATOM 263 OE1 GLU A 15 14.994 -4.678 -16.312 1.00 71.52 O ATOM 264 OE2 GLU A 15 14.735 -2.647 -17.109 1.00 55.22 O ATOM 0 H GLU A 15 16.697 -0.903 -13.309 1.00 11.01 H new ATOM 0 HA GLU A 15 18.796 -2.326 -14.701 1.00 60.13 H new ATOM 0 HB2 GLU A 15 17.163 -4.022 -14.975 1.00 21.41 H new ATOM 0 HB3 GLU A 15 16.871 -3.354 -13.382 1.00 21.41 H new ATOM 0 HG2 GLU A 15 14.717 -3.278 -14.067 1.00 72.35 H new ATOM 0 HG3 GLU A 15 15.204 -1.782 -14.839 1.00 72.35 H new ATOM 271 N ALA A 16 16.626 -0.476 -16.292 1.00 45.12 N ATOM 272 CA ALA A 16 16.293 0.103 -17.588 1.00 22.03 C ATOM 273 C ALA A 16 17.126 1.350 -17.862 1.00 43.43 C ATOM 274 O ALA A 16 17.121 1.879 -18.973 1.00 5.10 O ATOM 275 CB ALA A 16 14.809 0.432 -17.653 1.00 2.13 C ATOM 0 H ALA A 16 16.127 -0.062 -15.504 1.00 45.12 H new ATOM 0 HA ALA A 16 16.525 -0.633 -18.358 1.00 22.03 H new ATOM 0 HB1 ALA A 16 14.574 0.864 -18.626 1.00 2.13 H new ATOM 0 HB2 ALA A 16 14.228 -0.479 -17.510 1.00 2.13 H new ATOM 0 HB3 ALA A 16 14.560 1.147 -16.869 1.00 2.13 H new ATOM 281 N ASN A 17 17.840 1.816 -16.842 1.00 61.14 N ATOM 282 CA ASN A 17 18.677 3.003 -16.974 1.00 65.31 C ATOM 283 C ASN A 17 20.051 2.640 -17.530 1.00 3.21 C ATOM 284 O ASN A 17 20.829 3.514 -17.911 1.00 12.22 O ATOM 285 CB ASN A 17 18.830 3.698 -15.620 1.00 20.44 C ATOM 286 CG ASN A 17 17.824 4.815 -15.427 1.00 15.44 C ATOM 287 OD1 ASN A 17 18.092 5.794 -14.730 1.00 43.31 O ATOM 288 ND2 ASN A 17 16.657 4.674 -16.044 1.00 74.24 N ATOM 0 H ASN A 17 17.856 1.390 -15.915 1.00 61.14 H new ATOM 0 HA ASN A 17 18.190 3.685 -17.672 1.00 65.31 H new ATOM 0 HB2 ASN A 17 18.712 2.964 -14.823 1.00 20.44 H new ATOM 0 HB3 ASN A 17 19.839 4.102 -15.534 1.00 20.44 H new ATOM 0 HD21 ASN A 17 15.940 5.394 -15.950 1.00 74.24 H new ATOM 0 HD22 ASN A 17 16.477 3.846 -16.612 1.00 74.24 H new ATOM 295 N GLY A 18 20.343 1.344 -17.574 1.00 31.44 N ATOM 296 CA GLY A 18 21.622 0.888 -18.085 1.00 24.13 C ATOM 297 C GLY A 18 22.418 0.116 -17.051 1.00 33.51 C ATOM 298 O GLY A 18 23.627 0.304 -16.922 1.00 11.32 O ATOM 0 H GLY A 18 19.716 0.601 -17.265 1.00 31.44 H new ATOM 0 HA2 GLY A 18 21.457 0.256 -18.958 1.00 24.13 H new ATOM 0 HA3 GLY A 18 22.203 1.747 -18.419 1.00 24.13 H new ATOM 302 N GLN A 19 21.737 -0.755 -16.312 1.00 42.12 N ATOM 303 CA GLN A 19 22.389 -1.556 -15.283 1.00 34.31 C ATOM 304 C GLN A 19 23.666 -2.195 -15.818 1.00 22.05 C ATOM 305 O GLN A 19 24.582 -2.506 -15.055 1.00 51.03 O ATOM 306 CB GLN A 19 21.437 -2.640 -14.773 1.00 24.15 C ATOM 307 CG GLN A 19 22.102 -3.646 -13.846 1.00 50.14 C ATOM 308 CD GLN A 19 22.307 -4.997 -14.503 1.00 34.14 C ATOM 309 OE1 GLN A 19 23.425 -5.510 -14.558 1.00 73.04 O ATOM 310 NE2 GLN A 19 21.225 -5.582 -15.004 1.00 0.11 N ATOM 0 H GLN A 19 20.735 -0.923 -16.407 1.00 42.12 H new ATOM 0 HA GLN A 19 22.654 -0.896 -14.457 1.00 34.31 H new ATOM 0 HB2 GLN A 19 20.608 -2.166 -14.247 1.00 24.15 H new ATOM 0 HB3 GLN A 19 21.012 -3.170 -15.626 1.00 24.15 H new ATOM 0 HG2 GLN A 19 23.066 -3.254 -13.522 1.00 50.14 H new ATOM 0 HG3 GLN A 19 21.491 -3.770 -12.952 1.00 50.14 H new ATOM 0 HE21 GLN A 19 20.318 -5.120 -14.936 1.00 0.11 H new ATOM 0 HE22 GLN A 19 21.301 -6.493 -15.457 1.00 0.11 H new ATOM 319 N ILE A 20 23.720 -2.388 -17.131 1.00 63.00 N ATOM 320 CA ILE A 20 24.886 -2.989 -17.767 1.00 21.11 C ATOM 321 C ILE A 20 25.509 -2.039 -18.784 1.00 54.31 C ATOM 322 O ILE A 20 26.616 -2.270 -19.269 1.00 33.53 O ATOM 323 CB ILE A 20 24.525 -4.311 -18.470 1.00 1.10 C ATOM 324 CG1 ILE A 20 23.308 -4.954 -17.801 1.00 41.33 C ATOM 325 CG2 ILE A 20 25.712 -5.263 -18.450 1.00 13.21 C ATOM 326 CD1 ILE A 20 21.987 -4.461 -18.350 1.00 21.25 C ATOM 0 H ILE A 20 22.970 -2.137 -17.775 1.00 63.00 H new ATOM 0 HA ILE A 20 25.607 -3.193 -16.975 1.00 21.11 H new ATOM 0 HB ILE A 20 24.274 -4.096 -19.509 1.00 1.10 H new ATOM 0 HG12 ILE A 20 23.364 -6.035 -17.926 1.00 41.33 H new ATOM 0 HG13 ILE A 20 23.344 -4.755 -16.730 1.00 41.33 H new ATOM 0 HG21 ILE A 20 25.441 -6.193 -18.950 1.00 13.21 H new ATOM 0 HG22 ILE A 20 26.555 -4.805 -18.967 1.00 13.21 H new ATOM 0 HG23 ILE A 20 25.991 -5.475 -17.418 1.00 13.21 H new ATOM 0 HD11 ILE A 20 21.168 -4.959 -17.830 1.00 21.25 H new ATOM 0 HD12 ILE A 20 21.910 -3.384 -18.201 1.00 21.25 H new ATOM 0 HD13 ILE A 20 21.930 -4.685 -19.415 1.00 21.25 H new ATOM 338 N ALA A 21 24.790 -0.967 -19.102 1.00 34.13 N ATOM 339 CA ALA A 21 25.273 0.021 -20.058 1.00 72.12 C ATOM 340 C ALA A 21 25.693 1.307 -19.354 1.00 74.14 C ATOM 341 O ALA A 21 25.362 1.543 -18.192 1.00 52.43 O ATOM 342 CB ALA A 21 24.204 0.313 -21.101 1.00 60.52 C ATOM 0 H ALA A 21 23.871 -0.761 -18.711 1.00 34.13 H new ATOM 0 HA ALA A 21 26.150 -0.392 -20.558 1.00 72.12 H new ATOM 0 HB1 ALA A 21 24.578 1.053 -21.809 1.00 60.52 H new ATOM 0 HB2 ALA A 21 23.955 -0.605 -21.633 1.00 60.52 H new ATOM 0 HB3 ALA A 21 23.312 0.701 -20.609 1.00 60.52 H new ATOM 348 N PRO A 22 26.439 2.159 -20.072 1.00 65.34 N ATOM 349 CA PRO A 22 26.921 3.435 -19.536 1.00 53.31 C ATOM 350 C PRO A 22 25.793 4.441 -19.334 1.00 13.22 C ATOM 351 O PRO A 22 26.011 5.535 -18.814 1.00 32.01 O ATOM 352 CB PRO A 22 27.891 3.929 -20.612 1.00 51.03 C ATOM 353 CG PRO A 22 27.425 3.279 -21.869 1.00 52.43 C ATOM 354 CD PRO A 22 26.871 1.941 -21.463 1.00 43.54 C ATOM 0 HA PRO A 22 27.378 3.318 -18.553 1.00 53.31 H new ATOM 0 HB2 PRO A 22 27.869 5.016 -20.696 1.00 51.03 H new ATOM 0 HB3 PRO A 22 28.918 3.648 -20.378 1.00 51.03 H new ATOM 0 HG2 PRO A 22 26.663 3.883 -22.362 1.00 52.43 H new ATOM 0 HG3 PRO A 22 28.246 3.163 -22.576 1.00 52.43 H new ATOM 0 HD2 PRO A 22 26.039 1.640 -22.100 1.00 43.54 H new ATOM 0 HD3 PRO A 22 27.625 1.156 -21.532 1.00 43.54 H new ATOM 362 N GLU A 23 24.587 4.063 -19.748 1.00 3.04 N ATOM 363 CA GLU A 23 23.426 4.934 -19.611 1.00 73.23 C ATOM 364 C GLU A 23 23.127 5.216 -18.142 1.00 12.23 C ATOM 365 O GLU A 23 22.704 6.315 -17.783 1.00 63.54 O ATOM 366 CB GLU A 23 22.204 4.299 -20.279 1.00 13.22 C ATOM 367 CG GLU A 23 22.119 4.566 -21.772 1.00 53.22 C ATOM 368 CD GLU A 23 21.143 5.676 -22.112 1.00 1.22 C ATOM 369 OE1 GLU A 23 21.326 6.802 -21.603 1.00 41.11 O ATOM 370 OE2 GLU A 23 20.197 5.419 -22.885 1.00 41.43 O ATOM 0 H GLU A 23 24.389 3.161 -20.180 1.00 3.04 H new ATOM 0 HA GLU A 23 23.652 5.879 -20.105 1.00 73.23 H new ATOM 0 HB2 GLU A 23 22.228 3.222 -20.112 1.00 13.22 H new ATOM 0 HB3 GLU A 23 21.301 4.676 -19.799 1.00 13.22 H new ATOM 0 HG2 GLU A 23 23.108 4.830 -22.147 1.00 53.22 H new ATOM 0 HG3 GLU A 23 21.817 3.652 -22.284 1.00 53.22 H new ATOM 377 N ASN A 24 23.349 4.215 -17.296 1.00 3.42 N ATOM 378 CA ASN A 24 23.103 4.355 -15.865 1.00 60.12 C ATOM 379 C ASN A 24 23.842 5.565 -15.301 1.00 70.34 C ATOM 380 O ASN A 24 25.056 5.528 -15.105 1.00 32.44 O ATOM 381 CB ASN A 24 23.538 3.088 -15.126 1.00 35.32 C ATOM 382 CG ASN A 24 22.471 2.578 -14.177 1.00 35.44 C ATOM 383 OD1 ASN A 24 22.582 2.730 -12.960 1.00 61.30 O ATOM 384 ND2 ASN A 24 21.429 1.968 -14.730 1.00 53.13 N ATOM 0 H ASN A 24 23.699 3.299 -17.576 1.00 3.42 H new ATOM 0 HA ASN A 24 22.033 4.505 -15.719 1.00 60.12 H new ATOM 0 HB2 ASN A 24 23.776 2.311 -15.852 1.00 35.32 H new ATOM 0 HB3 ASN A 24 24.451 3.292 -14.566 1.00 35.32 H new ATOM 0 HD21 ASN A 24 20.680 1.604 -14.141 1.00 53.13 H new ATOM 0 HD22 ASN A 24 21.378 1.864 -15.743 1.00 53.13 H new