USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 19 ASN : amide:sc=-0.000239 K(o=1.2,f=-0.01) USER MOD Set 1.2: A 22 GLN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD Set 2.1: A 11 GLN : amide:sc= 0.597 K(o=1.2,f=-0.99) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.611 K(o=1.2,f=0.09) USER MOD Single : A 1 PHE N :NH3+ -136:sc= 0.352 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 131:sc= 0.0722 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -175:sc= 0 (180deg=-0.0543) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 1.59 (180deg=1.51) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.833 8.147 -1.001 1.00 10.00 N ATOM 2 CA PHE A 1 -0.025 7.134 -0.294 1.00 10.00 C ATOM 3 C PHE A 1 -0.792 6.564 0.901 1.00 10.00 C ATOM 4 O PHE A 1 -1.751 7.174 1.369 1.00 10.00 O ATOM 5 CB PHE A 1 1.324 7.715 0.152 1.00 10.00 C ATOM 6 CG PHE A 1 1.222 8.838 1.169 1.00 10.00 C ATOM 7 CD1 PHE A 1 1.149 8.545 2.544 1.00 10.00 C ATOM 8 CD2 PHE A 1 1.139 10.176 0.737 1.00 10.00 C ATOM 9 CE1 PHE A 1 0.989 9.581 3.480 1.00 10.00 C ATOM 10 CE2 PHE A 1 0.980 11.212 1.674 1.00 10.00 C ATOM 11 CZ PHE A 1 0.905 10.915 3.046 1.00 10.00 C ATOM 0 H1 PHE A 1 -0.759 7.996 -2.027 1.00 10.00 H new ATOM 0 H2 PHE A 1 -1.828 8.063 -0.710 1.00 10.00 H new ATOM 0 H3 PHE A 1 -0.483 9.097 -0.765 1.00 10.00 H new ATOM 0 HA PHE A 1 0.175 6.320 -0.991 1.00 10.00 H new ATOM 0 HB2 PHE A 1 1.928 6.913 0.575 1.00 10.00 H new ATOM 0 HB3 PHE A 1 1.854 8.084 -0.726 1.00 10.00 H new ATOM 0 HD1 PHE A 1 1.216 7.521 2.881 1.00 10.00 H new ATOM 0 HD2 PHE A 1 1.198 10.407 -0.316 1.00 10.00 H new ATOM 0 HE1 PHE A 1 0.931 9.352 4.534 1.00 10.00 H new ATOM 0 HE2 PHE A 1 0.915 12.237 1.339 1.00 10.00 H new ATOM 0 HZ PHE A 1 0.783 11.711 3.766 1.00 10.00 H new ATOM 23 N VAL A 2 -0.349 5.410 1.408 1.00 10.00 N ATOM 24 CA VAL A 2 -0.889 4.774 2.601 1.00 10.00 C ATOM 25 C VAL A 2 0.254 4.654 3.622 1.00 10.00 C ATOM 26 O VAL A 2 1.258 4.004 3.334 1.00 10.00 O ATOM 27 CB VAL A 2 -1.554 3.433 2.227 1.00 10.00 C ATOM 28 CG1 VAL A 2 -0.689 2.515 1.351 1.00 10.00 C ATOM 29 CG2 VAL A 2 -2.037 2.692 3.481 1.00 10.00 C ATOM 0 H VAL A 2 0.415 4.883 0.985 1.00 10.00 H new ATOM 0 HA VAL A 2 -1.681 5.365 3.062 1.00 10.00 H new ATOM 0 HB VAL A 2 -2.412 3.700 1.610 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -1.235 1.596 1.137 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -0.452 3.022 0.416 1.00 10.00 H new ATOM 0 HG13 VAL A 2 0.235 2.274 1.877 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -2.502 1.750 3.190 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -1.188 2.491 4.135 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -2.764 3.308 4.010 1.00 10.00 H new ATOM 39 N PRO A 3 0.170 5.308 4.794 1.00 10.00 N ATOM 40 CA PRO A 3 1.277 5.370 5.738 1.00 10.00 C ATOM 41 C PRO A 3 1.366 4.090 6.578 1.00 10.00 C ATOM 42 O PRO A 3 1.300 4.144 7.802 1.00 10.00 O ATOM 43 CB PRO A 3 1.003 6.627 6.573 1.00 10.00 C ATOM 44 CG PRO A 3 -0.524 6.679 6.612 1.00 10.00 C ATOM 45 CD PRO A 3 -0.917 6.175 5.223 1.00 10.00 C ATOM 0 HA PRO A 3 2.249 5.434 5.248 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.431 6.550 7.572 1.00 10.00 H new ATOM 0 HB3 PRO A 3 1.427 7.519 6.112 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -0.930 6.046 7.401 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -0.890 7.690 6.794 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -1.861 5.631 5.257 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.052 7.005 4.530 1.00 10.00 H new ATOM 53 N ILE A 4 1.571 2.944 5.924 1.00 10.00 N ATOM 54 CA ILE A 4 1.475 1.612 6.508 1.00 10.00 C ATOM 55 C ILE A 4 2.165 1.477 7.863 1.00 10.00 C ATOM 56 O ILE A 4 1.563 1.036 8.839 1.00 10.00 O ATOM 57 CB ILE A 4 1.948 0.533 5.517 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.385 0.648 4.959 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.941 0.365 4.374 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.734 1.887 4.126 1.00 10.00 C ATOM 0 H ILE A 4 1.818 2.922 4.935 1.00 10.00 H new ATOM 0 HA ILE A 4 0.416 1.452 6.709 1.00 10.00 H new ATOM 0 HB ILE A 4 1.995 -0.361 6.139 1.00 10.00 H new ATOM 0 HG12 ILE A 4 4.075 0.606 5.802 1.00 10.00 H new ATOM 0 HG13 ILE A 4 3.577 -0.232 4.346 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.296 -0.402 3.686 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.026 0.068 4.781 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.835 1.310 3.840 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.774 1.828 3.804 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.085 1.932 3.251 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.591 2.783 4.730 1.00 10.00 H new ATOM 72 N PHE A 5 3.434 1.864 7.903 1.00 10.00 N ATOM 73 CA PHE A 5 4.187 2.047 9.137 1.00 10.00 C ATOM 74 C PHE A 5 4.847 3.420 9.057 1.00 10.00 C ATOM 75 O PHE A 5 5.962 3.623 9.529 1.00 10.00 O ATOM 76 CB PHE A 5 5.163 0.884 9.384 1.00 10.00 C ATOM 77 CG PHE A 5 6.029 0.476 8.205 1.00 10.00 C ATOM 78 CD1 PHE A 5 7.236 1.152 7.944 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.670 -0.635 7.418 1.00 10.00 C ATOM 80 CE1 PHE A 5 8.031 0.779 6.848 1.00 10.00 C ATOM 81 CE2 PHE A 5 6.464 -1.005 6.318 1.00 10.00 C ATOM 82 CZ PHE A 5 7.636 -0.289 6.024 1.00 10.00 C ATOM 0 H PHE A 5 3.978 2.063 7.064 1.00 10.00 H new ATOM 0 HA PHE A 5 3.536 2.025 10.011 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.817 1.155 10.212 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.587 0.015 9.704 1.00 10.00 H new ATOM 0 HD1 PHE A 5 7.551 1.959 8.588 1.00 10.00 H new ATOM 0 HD2 PHE A 5 4.784 -1.203 7.659 1.00 10.00 H new ATOM 0 HE1 PHE A 5 8.946 1.313 6.638 1.00 10.00 H new ATOM 0 HE2 PHE A 5 6.172 -1.840 5.699 1.00 10.00 H new ATOM 0 HZ PHE A 5 8.233 -0.559 5.166 1.00 10.00 H new ATOM 92 N THR A 6 4.119 4.364 8.450 1.00 10.00 N ATOM 93 CA THR A 6 4.588 5.697 8.085 1.00 10.00 C ATOM 94 C THR A 6 5.318 5.616 6.743 1.00 10.00 C ATOM 95 O THR A 6 6.408 5.055 6.643 1.00 10.00 O ATOM 96 CB THR A 6 5.461 6.361 9.166 1.00 10.00 C ATOM 97 OG1 THR A 6 4.985 6.056 10.457 1.00 10.00 O ATOM 98 CG2 THR A 6 5.475 7.883 9.005 1.00 10.00 C ATOM 0 H THR A 6 3.145 4.209 8.190 1.00 10.00 H new ATOM 0 HA THR A 6 3.715 6.343 7.995 1.00 10.00 H new ATOM 0 HB THR A 6 6.471 5.970 9.043 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.730 5.755 11.018 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.099 8.325 9.782 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.877 8.142 8.025 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.459 8.268 9.093 1.00 10.00 H new ATOM 106 N TYR A 7 4.717 6.190 5.697 1.00 10.00 N ATOM 107 CA TYR A 7 5.228 6.103 4.334 1.00 10.00 C ATOM 108 C TYR A 7 6.689 6.553 4.252 1.00 10.00 C ATOM 109 O TYR A 7 7.495 5.952 3.542 1.00 10.00 O ATOM 110 CB TYR A 7 4.330 6.917 3.396 1.00 10.00 C ATOM 111 CG TYR A 7 4.588 6.659 1.927 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.198 5.432 1.360 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.220 7.631 1.129 1.00 10.00 C ATOM 114 CE1 TYR A 7 4.463 5.169 0.005 1.00 10.00 C ATOM 115 CE2 TYR A 7 5.486 7.365 -0.226 1.00 10.00 C ATOM 116 CZ TYR A 7 5.127 6.124 -0.780 1.00 10.00 C ATOM 117 OH TYR A 7 5.480 5.812 -2.059 1.00 10.00 O ATOM 0 H TYR A 7 3.856 6.731 5.777 1.00 10.00 H new ATOM 0 HA TYR A 7 5.207 5.060 4.017 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.287 6.689 3.618 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.475 7.978 3.600 1.00 10.00 H new ATOM 0 HD1 TYR A 7 3.695 4.693 1.966 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.501 8.582 1.558 1.00 10.00 H new ATOM 0 HE1 TYR A 7 4.155 4.231 -0.433 1.00 10.00 H new ATOM 0 HE2 TYR A 7 5.965 8.113 -0.840 1.00 10.00 H new ATOM 0 HH TYR A 7 5.931 6.579 -2.470 1.00 10.00 H new ATOM 127 N GLY A 8 7.030 7.597 5.011 1.00 10.00 N ATOM 128 CA GLY A 8 8.387 8.105 5.145 1.00 10.00 C ATOM 129 C GLY A 8 9.373 7.021 5.590 1.00 10.00 C ATOM 130 O GLY A 8 10.478 6.941 5.059 1.00 10.00 O ATOM 0 H GLY A 8 6.350 8.122 5.561 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.713 8.520 4.191 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.397 8.921 5.868 1.00 10.00 H new ATOM 134 N GLU A 9 8.989 6.175 6.552 1.00 10.00 N ATOM 135 CA GLU A 9 9.853 5.094 7.009 1.00 10.00 C ATOM 136 C GLU A 9 10.078 4.103 5.869 1.00 10.00 C ATOM 137 O GLU A 9 11.213 3.693 5.626 1.00 10.00 O ATOM 138 CB GLU A 9 9.264 4.404 8.244 1.00 10.00 C ATOM 139 CG GLU A 9 9.317 5.312 9.479 1.00 10.00 C ATOM 140 CD GLU A 9 8.661 4.651 10.690 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.988 3.470 10.939 1.00 10.00 O ATOM 142 OE2 GLU A 9 7.856 5.344 11.348 1.00 10.00 O ATOM 0 H GLU A 9 8.087 6.222 7.025 1.00 10.00 H new ATOM 0 HA GLU A 9 10.817 5.509 7.304 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.231 4.121 8.045 1.00 10.00 H new ATOM 0 HB3 GLU A 9 9.814 3.484 8.444 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.355 5.551 9.712 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.814 6.254 9.261 1.00 10.00 H new ATOM 149 N LEU A 10 9.008 3.749 5.149 1.00 10.00 N ATOM 150 CA LEU A 10 9.150 2.936 3.948 1.00 10.00 C ATOM 151 C LEU A 10 10.137 3.601 2.986 1.00 10.00 C ATOM 152 O LEU A 10 11.058 2.942 2.510 1.00 10.00 O ATOM 153 CB LEU A 10 7.789 2.629 3.299 1.00 10.00 C ATOM 154 CG LEU A 10 7.912 1.899 1.947 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.582 0.527 2.082 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.526 1.713 1.321 1.00 10.00 C ATOM 0 H LEU A 10 8.049 4.011 5.377 1.00 10.00 H new ATOM 0 HA LEU A 10 9.562 1.966 4.225 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.198 2.019 3.982 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.245 3.562 3.153 1.00 10.00 H new ATOM 0 HG LEU A 10 8.539 2.521 1.309 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.644 0.054 1.102 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.585 0.651 2.490 1.00 10.00 H new ATOM 0 HD13 LEU A 10 7.993 -0.101 2.751 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.624 1.196 0.366 1.00 10.00 H new ATOM 0 HD22 LEU A 10 5.901 1.122 1.991 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.066 2.688 1.160 1.00 10.00 H new ATOM 168 N GLN A 11 9.985 4.904 2.720 1.00 10.00 N ATOM 169 CA GLN A 11 10.881 5.588 1.796 1.00 10.00 C ATOM 170 C GLN A 11 12.324 5.534 2.302 1.00 10.00 C ATOM 171 O GLN A 11 13.244 5.332 1.514 1.00 10.00 O ATOM 172 CB GLN A 11 10.458 7.039 1.515 1.00 10.00 C ATOM 173 CG GLN A 11 9.030 7.248 0.984 1.00 10.00 C ATOM 174 CD GLN A 11 8.492 6.083 0.159 1.00 10.00 C ATOM 175 OE1 GLN A 11 8.754 5.978 -1.038 1.00 10.00 O ATOM 176 NE2 GLN A 11 7.717 5.206 0.788 1.00 10.00 N ATOM 0 H GLN A 11 9.259 5.494 3.128 1.00 10.00 H new ATOM 0 HA GLN A 11 10.816 5.055 0.847 1.00 10.00 H new ATOM 0 HB2 GLN A 11 10.566 7.610 2.437 1.00 10.00 H new ATOM 0 HB3 GLN A 11 11.156 7.464 0.793 1.00 10.00 H new ATOM 0 HG2 GLN A 11 8.362 7.420 1.828 1.00 10.00 H new ATOM 0 HG3 GLN A 11 9.010 8.151 0.373 1.00 10.00 H new ATOM 0 HE21 GLN A 11 7.519 5.321 1.782 1.00 10.00 H new ATOM 0 HE22 GLN A 11 7.320 4.417 0.277 1.00 10.00 H new ATOM 185 N ARG A 12 12.532 5.696 3.611 1.00 10.00 N ATOM 186 CA ARG A 12 13.856 5.606 4.202 1.00 10.00 C ATOM 187 C ARG A 12 14.461 4.220 3.961 1.00 10.00 C ATOM 188 O ARG A 12 15.558 4.117 3.409 1.00 10.00 O ATOM 189 CB ARG A 12 13.794 5.973 5.690 1.00 10.00 C ATOM 190 CG ARG A 12 15.199 6.031 6.304 1.00 10.00 C ATOM 191 CD ARG A 12 15.172 6.491 7.767 1.00 10.00 C ATOM 192 NE ARG A 12 14.756 7.898 7.893 1.00 10.00 N ATOM 193 CZ ARG A 12 13.528 8.345 8.201 1.00 10.00 C ATOM 194 NH1 ARG A 12 12.508 7.495 8.372 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.326 9.659 8.335 1.00 10.00 N ATOM 0 H ARG A 12 11.789 5.892 4.281 1.00 10.00 H new ATOM 0 HA ARG A 12 14.518 6.324 3.719 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.302 6.938 5.809 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.191 5.239 6.224 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.662 5.046 6.243 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.820 6.712 5.722 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.489 5.858 8.334 1.00 10.00 H new ATOM 0 HD3 ARG A 12 16.162 6.364 8.206 1.00 10.00 H new ATOM 0 HE ARG A 12 15.473 8.604 7.730 1.00 10.00 H new ATOM 0 HH11 ARG A 12 12.658 6.491 8.269 1.00 10.00 H new ATOM 0 HH12 ARG A 12 11.581 7.851 8.606 1.00 10.00 H new ATOM 0 HH21 ARG A 12 14.100 10.310 8.203 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.398 10.011 8.569 1.00 10.00 H new ATOM 209 N MET A 13 13.774 3.144 4.366 1.00 10.00 N ATOM 210 CA MET A 13 14.353 1.814 4.194 1.00 10.00 C ATOM 211 C MET A 13 14.525 1.482 2.709 1.00 10.00 C ATOM 212 O MET A 13 15.517 0.868 2.330 1.00 10.00 O ATOM 213 CB MET A 13 13.592 0.737 4.979 1.00 10.00 C ATOM 214 CG MET A 13 12.172 0.491 4.468 1.00 10.00 C ATOM 215 SD MET A 13 11.169 -0.642 5.461 1.00 10.00 S ATOM 216 CE MET A 13 12.061 -2.195 5.217 1.00 10.00 C ATOM 0 H MET A 13 12.851 3.167 4.799 1.00 10.00 H new ATOM 0 HA MET A 13 15.352 1.824 4.630 1.00 10.00 H new ATOM 0 HB2 MET A 13 14.152 -0.197 4.933 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.545 1.029 6.028 1.00 10.00 H new ATOM 0 HG2 MET A 13 11.655 1.449 4.409 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.233 0.099 3.453 1.00 10.00 H new ATOM 0 HE1 MET A 13 11.514 -3.008 5.695 1.00 10.00 H new ATOM 0 HE2 MET A 13 12.153 -2.398 4.150 1.00 10.00 H new ATOM 0 HE3 MET A 13 13.054 -2.117 5.659 1.00 10.00 H new ATOM 226 N GLN A 14 13.591 1.916 1.859 1.00 10.00 N ATOM 227 CA GLN A 14 13.697 1.799 0.412 1.00 10.00 C ATOM 228 C GLN A 14 14.969 2.496 -0.082 1.00 10.00 C ATOM 229 O GLN A 14 15.735 1.920 -0.856 1.00 10.00 O ATOM 230 CB GLN A 14 12.425 2.407 -0.190 1.00 10.00 C ATOM 231 CG GLN A 14 12.353 2.469 -1.719 1.00 10.00 C ATOM 232 CD GLN A 14 11.066 3.182 -2.127 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.152 2.574 -2.670 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.975 4.475 -1.821 1.00 10.00 N ATOM 0 H GLN A 14 12.728 2.365 2.167 1.00 10.00 H new ATOM 0 HA GLN A 14 13.778 0.758 0.100 1.00 10.00 H new ATOM 0 HB2 GLN A 14 11.570 1.833 0.169 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.315 3.420 0.198 1.00 10.00 H new ATOM 0 HG2 GLN A 14 13.219 2.999 -2.116 1.00 10.00 H new ATOM 0 HG3 GLN A 14 12.375 1.463 -2.138 1.00 10.00 H new ATOM 0 HE21 GLN A 14 11.757 4.948 -1.369 1.00 10.00 H new ATOM 0 HE22 GLN A 14 10.123 4.992 -2.039 1.00 10.00 H new ATOM 243 N GLU A 15 15.204 3.732 0.368 1.00 10.00 N ATOM 244 CA GLU A 15 16.397 4.483 0.015 1.00 10.00 C ATOM 245 C GLU A 15 17.641 3.695 0.418 1.00 10.00 C ATOM 246 O GLU A 15 18.529 3.517 -0.406 1.00 10.00 O ATOM 247 CB GLU A 15 16.356 5.889 0.634 1.00 10.00 C ATOM 248 CG GLU A 15 17.630 6.709 0.367 1.00 10.00 C ATOM 249 CD GLU A 15 17.980 6.818 -1.116 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.061 7.155 -1.893 1.00 10.00 O ATOM 251 OE2 GLU A 15 19.160 6.568 -1.443 1.00 10.00 O ATOM 0 H GLU A 15 14.568 4.234 0.987 1.00 10.00 H new ATOM 0 HA GLU A 15 16.436 4.623 -1.065 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.496 6.428 0.237 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.208 5.800 1.710 1.00 10.00 H new ATOM 0 HG2 GLU A 15 17.501 7.711 0.777 1.00 10.00 H new ATOM 0 HG3 GLU A 15 18.465 6.252 0.898 1.00 10.00 H new ATOM 258 N LYS A 16 17.711 3.207 1.659 1.00 10.00 N ATOM 259 CA LYS A 16 18.843 2.391 2.096 1.00 10.00 C ATOM 260 C LYS A 16 19.012 1.158 1.196 1.00 10.00 C ATOM 261 O LYS A 16 20.110 0.885 0.705 1.00 10.00 O ATOM 262 CB LYS A 16 18.675 1.983 3.567 1.00 10.00 C ATOM 263 CG LYS A 16 18.664 3.168 4.546 1.00 10.00 C ATOM 264 CD LYS A 16 20.025 3.872 4.632 1.00 10.00 C ATOM 265 CE LYS A 16 20.003 4.933 5.738 1.00 10.00 C ATOM 266 NZ LYS A 16 21.297 5.630 5.837 1.00 10.00 N ATOM 0 H LYS A 16 17.001 3.362 2.374 1.00 10.00 H new ATOM 0 HA LYS A 16 19.750 2.990 2.010 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.744 1.427 3.675 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.484 1.306 3.841 1.00 10.00 H new ATOM 0 HG2 LYS A 16 17.906 3.886 4.233 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.378 2.814 5.537 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.808 3.142 4.834 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.263 4.338 3.676 1.00 10.00 H new ATOM 0 HE2 LYS A 16 19.213 5.656 5.536 1.00 10.00 H new ATOM 0 HE3 LYS A 16 19.767 4.462 6.692 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 21.251 6.342 6.594 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 22.046 4.942 6.054 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 21.509 6.099 4.933 1.00 10.00 H new ATOM 280 N GLU A 17 17.914 0.424 0.980 1.00 10.00 N ATOM 281 CA GLU A 17 17.867 -0.794 0.184 1.00 10.00 C ATOM 282 C GLU A 17 18.455 -0.541 -1.203 1.00 10.00 C ATOM 283 O GLU A 17 19.285 -1.314 -1.677 1.00 10.00 O ATOM 284 CB GLU A 17 16.415 -1.298 0.114 1.00 10.00 C ATOM 285 CG GLU A 17 16.248 -2.652 -0.596 1.00 10.00 C ATOM 286 CD GLU A 17 16.900 -3.818 0.142 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.011 -3.732 1.385 1.00 10.00 O ATOM 288 OE2 GLU A 17 17.277 -4.785 -0.555 1.00 10.00 O ATOM 0 H GLU A 17 17.006 0.676 1.371 1.00 10.00 H new ATOM 0 HA GLU A 17 18.473 -1.570 0.652 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.023 -1.382 1.127 1.00 10.00 H new ATOM 0 HB3 GLU A 17 15.809 -0.553 -0.402 1.00 10.00 H new ATOM 0 HG2 GLU A 17 15.185 -2.860 -0.717 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.675 -2.583 -1.596 1.00 10.00 H new ATOM 295 N ARG A 18 18.032 0.548 -1.851 1.00 10.00 N ATOM 296 CA ARG A 18 18.604 0.948 -3.125 1.00 10.00 C ATOM 297 C ARG A 18 20.079 1.311 -2.951 1.00 10.00 C ATOM 298 O ARG A 18 20.932 0.806 -3.678 1.00 10.00 O ATOM 299 CB ARG A 18 17.803 2.117 -3.725 1.00 10.00 C ATOM 300 CG ARG A 18 18.469 2.739 -4.965 1.00 10.00 C ATOM 301 CD ARG A 18 18.639 1.746 -6.122 1.00 10.00 C ATOM 302 NE ARG A 18 19.499 2.299 -7.176 1.00 10.00 N ATOM 303 CZ ARG A 18 20.835 2.166 -7.233 1.00 10.00 C ATOM 304 NH1 ARG A 18 21.520 1.594 -6.236 1.00 10.00 N ATOM 305 NH2 ARG A 18 21.494 2.607 -8.308 1.00 10.00 N ATOM 0 H ARG A 18 17.295 1.164 -1.508 1.00 10.00 H new ATOM 0 HA ARG A 18 18.546 0.112 -3.821 1.00 10.00 H new ATOM 0 HB2 ARG A 18 16.807 1.765 -3.994 1.00 10.00 H new ATOM 0 HB3 ARG A 18 17.674 2.888 -2.965 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.871 3.584 -5.305 1.00 10.00 H new ATOM 0 HG3 ARG A 18 19.446 3.132 -4.686 1.00 10.00 H new ATOM 0 HD2 ARG A 18 19.070 0.818 -5.747 1.00 10.00 H new ATOM 0 HD3 ARG A 18 17.663 1.499 -6.539 1.00 10.00 H new ATOM 0 HE ARG A 18 19.047 2.825 -7.924 1.00 10.00 H new ATOM 0 HH11 ARG A 18 21.028 1.249 -5.412 1.00 10.00 H new ATOM 0 HH12 ARG A 18 22.534 1.503 -6.300 1.00 10.00 H new ATOM 0 HH21 ARG A 18 20.983 3.041 -9.077 1.00 10.00 H new ATOM 0 HH22 ARG A 18 22.508 2.510 -8.360 1.00 10.00 H new ATOM 319 N ASN A 19 20.368 2.223 -2.021 1.00 10.00 N ATOM 320 CA ASN A 19 21.667 2.859 -1.853 1.00 10.00 C ATOM 321 C ASN A 19 22.797 1.842 -1.743 1.00 10.00 C ATOM 322 O ASN A 19 23.840 2.032 -2.365 1.00 10.00 O ATOM 323 CB ASN A 19 21.670 3.786 -0.633 1.00 10.00 C ATOM 324 CG ASN A 19 22.997 4.530 -0.524 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.895 4.117 0.202 1.00 10.00 O ATOM 326 ND2 ASN A 19 23.135 5.636 -1.248 1.00 10.00 N ATOM 0 H ASN A 19 19.678 2.547 -1.343 1.00 10.00 H new ATOM 0 HA ASN A 19 21.844 3.453 -2.750 1.00 10.00 H new ATOM 0 HB2 ASN A 19 20.852 4.502 -0.712 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.498 3.204 0.273 1.00 10.00 H new ATOM 0 HD21 ASN A 19 24.006 6.166 -1.209 1.00 10.00 H new ATOM 0 HD22 ASN A 19 22.370 5.955 -1.843 1.00 10.00 H new ATOM 333 N LYS A 20 22.608 0.768 -0.972 1.00 10.00 N ATOM 334 CA LYS A 20 23.646 -0.253 -0.844 1.00 10.00 C ATOM 335 C LYS A 20 24.070 -0.841 -2.200 1.00 10.00 C ATOM 336 O LYS A 20 25.195 -1.322 -2.333 1.00 10.00 O ATOM 337 CB LYS A 20 23.250 -1.345 0.158 1.00 10.00 C ATOM 338 CG LYS A 20 21.922 -2.029 -0.178 1.00 10.00 C ATOM 339 CD LYS A 20 21.861 -3.412 0.485 1.00 10.00 C ATOM 340 CE LYS A 20 20.475 -4.047 0.344 1.00 10.00 C ATOM 341 NZ LYS A 20 20.004 -4.054 -1.053 1.00 10.00 N ATOM 0 H LYS A 20 21.760 0.586 -0.436 1.00 10.00 H new ATOM 0 HA LYS A 20 24.526 0.250 -0.442 1.00 10.00 H new ATOM 0 HB2 LYS A 20 24.038 -2.097 0.194 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.182 -0.906 1.154 1.00 10.00 H new ATOM 0 HG2 LYS A 20 21.090 -1.415 0.166 1.00 10.00 H new ATOM 0 HG3 LYS A 20 21.819 -2.130 -1.258 1.00 10.00 H new ATOM 0 HD2 LYS A 20 22.608 -4.065 0.034 1.00 10.00 H new ATOM 0 HD3 LYS A 20 22.114 -3.321 1.541 1.00 10.00 H new ATOM 0 HE2 LYS A 20 20.506 -5.070 0.720 1.00 10.00 H new ATOM 0 HE3 LYS A 20 19.763 -3.501 0.963 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 19.102 -4.568 -1.113 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 19.867 -3.076 -1.378 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 20.710 -4.524 -1.655 1.00 10.00 H new ATOM 355 N GLY A 21 23.204 -0.789 -3.219 1.00 10.00 N ATOM 356 CA GLY A 21 23.555 -1.155 -4.582 1.00 10.00 C ATOM 357 C GLY A 21 24.471 -0.096 -5.202 1.00 10.00 C ATOM 358 O GLY A 21 24.061 0.621 -6.115 1.00 10.00 O ATOM 0 H GLY A 21 22.235 -0.489 -3.112 1.00 10.00 H new ATOM 0 HA2 GLY A 21 24.054 -2.124 -4.588 1.00 10.00 H new ATOM 0 HA3 GLY A 21 22.651 -1.258 -5.182 1.00 10.00 H new ATOM 362 N GLN A 22 25.705 -0.004 -4.703 1.00 10.00 N ATOM 363 CA GLN A 22 26.735 0.917 -5.170 1.00 10.00 C ATOM 364 C GLN A 22 28.042 0.160 -5.414 1.00 10.00 C ATOM 365 O GLN A 22 28.251 -0.860 -4.720 1.00 10.00 O ATOM 366 CB GLN A 22 26.906 2.064 -4.162 1.00 10.00 C ATOM 367 CG GLN A 22 27.397 1.594 -2.783 1.00 10.00 C ATOM 368 CD GLN A 22 27.385 2.724 -1.759 1.00 10.00 C ATOM 369 OE1 GLN A 22 28.430 3.192 -1.321 1.00 10.00 O ATOM 370 NE2 GLN A 22 26.195 3.160 -1.360 1.00 10.00 N ATOM 371 OXT GLN A 22 28.810 0.619 -6.286 1.00 10.00 O ATOM 0 H GLN A 22 26.023 -0.593 -3.933 1.00 10.00 H new ATOM 0 HA GLN A 22 26.433 1.359 -6.120 1.00 10.00 H new ATOM 0 HB2 GLN A 22 27.614 2.789 -4.564 1.00 10.00 H new ATOM 0 HB3 GLN A 22 25.953 2.580 -4.044 1.00 10.00 H new ATOM 0 HG2 GLN A 22 26.765 0.779 -2.431 1.00 10.00 H new ATOM 0 HG3 GLN A 22 28.408 1.197 -2.874 1.00 10.00 H new ATOM 0 HE21 GLN A 22 25.345 2.748 -1.745 1.00 10.00 H new ATOM 0 HE22 GLN A 22 26.131 3.907 -0.668 1.00 10.00 H new TER 380 GLN A 22