USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 hydrogens (3 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 2 ASN :FLIP amide:sc= -1.01 F(o=-6.4!,f=-1) USER MOD Set 1.2: A 16 HIS :FLIP no HE2:sc= 0 X(o=-1.3,f=-1) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc=0.000591 F(o=-0.88,f=0.00059) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.335 3.848 11.716 1.00 0.00 C HETATM 2 O ACE A 0 6.199 4.238 10.930 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.717 3.184 13.011 1.00 0.00 C HETATM 0 H1 ACE A 0 5.322 3.762 13.847 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.303 2.176 13.039 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.803 3.132 13.087 1.00 0.00 H new ATOM 7 N MET A 1 4.030 3.980 11.488 1.00 0.00 N ATOM 8 CA MET A 1 3.516 4.605 10.272 1.00 0.00 C ATOM 9 C MET A 1 3.970 3.839 9.033 1.00 0.00 C ATOM 10 O MET A 1 5.109 3.982 8.590 1.00 0.00 O ATOM 11 CB MET A 1 3.979 6.062 10.182 1.00 0.00 C ATOM 12 CG MET A 1 3.179 6.896 9.194 1.00 0.00 C ATOM 13 SD MET A 1 1.444 7.047 9.659 1.00 0.00 S ATOM 14 CE MET A 1 0.820 8.055 8.317 1.00 0.00 C ATOM 0 H MET A 1 3.307 3.661 12.133 1.00 0.00 H new ATOM 0 HA MET A 1 2.427 4.580 10.316 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.909 6.518 11.170 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.030 6.083 9.895 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.620 7.890 9.123 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.248 6.445 8.204 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.245 8.236 8.463 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.351 9.007 8.300 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.974 7.537 7.371 1.00 0.00 H new ATOM 24 N ASN A 2 3.076 3.026 8.475 1.00 0.00 N ATOM 25 CA ASN A 2 3.402 2.250 7.285 1.00 0.00 C ATOM 26 C ASN A 2 3.046 3.019 6.024 1.00 0.00 C ATOM 27 O ASN A 2 1.918 3.484 5.857 1.00 0.00 O ATOM 28 CB ASN A 2 2.677 0.900 7.288 1.00 0.00 C ATOM 29 CG ASN A 2 3.215 -0.068 6.239 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.503 0.431 5.033 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.356 -1.261 6.505 1.00 0.00 N flip ATOM 0 H ASN A 2 2.128 2.889 8.826 1.00 0.00 H new ATOM 0 HA ASN A 2 4.477 2.068 7.298 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.770 0.446 8.275 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.614 1.064 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.126 -1.606 7.437 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.703 -1.905 5.794 1.00 0.00 H new ATOM 38 N TRP A 3 4.024 3.142 5.144 1.00 0.00 N ATOM 39 CA TRP A 3 3.845 3.829 3.879 1.00 0.00 C ATOM 40 C TRP A 3 5.005 3.519 2.956 1.00 0.00 C ATOM 41 O TRP A 3 4.806 2.949 1.884 1.00 0.00 O ATOM 42 CB TRP A 3 3.713 5.338 4.083 1.00 0.00 C ATOM 43 CG TRP A 3 4.793 5.938 4.926 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.857 5.957 6.284 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.962 6.611 4.461 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.986 6.620 6.696 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.682 7.030 5.592 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.461 6.902 3.197 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.879 7.728 5.492 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.654 7.594 3.094 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.351 8.003 4.238 1.00 0.00 C ATOM 0 H TRP A 3 4.963 2.769 5.287 1.00 0.00 H new ATOM 0 HA TRP A 3 2.921 3.473 3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.714 5.827 3.109 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.748 5.548 4.544 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.125 5.514 6.943 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.261 6.780 7.665 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.927 6.593 2.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.418 8.042 6.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.054 7.822 2.117 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.278 8.546 4.128 1.00 0.00 H new ATOM 62 N THR A 4 6.209 3.867 3.411 1.00 0.00 N ATOM 63 CA THR A 4 7.438 3.658 2.654 1.00 0.00 C ATOM 64 C THR A 4 7.142 3.320 1.197 1.00 0.00 C ATOM 65 O THR A 4 7.567 2.282 0.687 1.00 0.00 O ATOM 66 CB THR A 4 8.298 2.541 3.276 1.00 0.00 C ATOM 67 OG1 THR A 4 8.391 2.729 4.694 1.00 0.00 O ATOM 68 CG2 THR A 4 9.696 2.531 2.675 1.00 0.00 C ATOM 0 H THR A 4 6.357 4.304 4.321 1.00 0.00 H new ATOM 0 HA THR A 4 7.996 4.594 2.692 1.00 0.00 H new ATOM 0 HB THR A 4 7.819 1.585 3.062 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.937 2.015 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.282 1.733 3.131 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.629 2.363 1.600 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.180 3.490 2.863 1.00 0.00 H new ATOM 76 N GLY A 5 6.402 4.202 0.532 1.00 0.00 N ATOM 77 CA GLY A 5 6.043 3.963 -0.849 1.00 0.00 C ATOM 78 C GLY A 5 5.380 5.156 -1.522 1.00 0.00 C ATOM 79 O GLY A 5 5.367 5.250 -2.742 1.00 0.00 O ATOM 0 H GLY A 5 6.047 5.074 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.940 3.694 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.369 3.108 -0.898 1.00 0.00 H new ATOM 83 N LEU A 6 4.835 6.071 -0.730 1.00 0.00 N ATOM 84 CA LEU A 6 4.153 7.254 -1.264 1.00 0.00 C ATOM 85 C LEU A 6 5.097 8.226 -1.976 1.00 0.00 C ATOM 86 O LEU A 6 4.753 9.391 -2.179 1.00 0.00 O ATOM 87 CB LEU A 6 3.441 7.984 -0.135 1.00 0.00 C ATOM 88 CG LEU A 6 4.288 8.198 1.120 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.180 9.422 0.976 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.409 8.320 2.352 1.00 0.00 C ATOM 0 H LEU A 6 4.850 6.020 0.289 1.00 0.00 H new ATOM 0 HA LEU A 6 3.441 6.897 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.107 8.955 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.548 7.422 0.137 1.00 0.00 H new ATOM 0 HG LEU A 6 4.929 7.325 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.771 9.550 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.847 9.288 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.562 10.306 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.035 8.472 3.232 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.735 9.169 2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.826 7.407 2.475 1.00 0.00 H new ATOM 102 N TYR A 7 6.271 7.753 -2.359 1.00 0.00 N ATOM 103 CA TYR A 7 7.243 8.595 -3.049 1.00 0.00 C ATOM 104 C TYR A 7 7.887 7.873 -4.235 1.00 0.00 C ATOM 105 O TYR A 7 8.349 8.515 -5.178 1.00 0.00 O ATOM 106 CB TYR A 7 8.322 9.074 -2.078 1.00 0.00 C ATOM 107 CG TYR A 7 8.991 7.948 -1.340 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.233 7.063 -0.602 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.365 7.756 -1.391 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.804 6.022 0.064 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.958 6.705 -0.716 1.00 0.00 C ATOM 112 CZ TYR A 7 10.170 5.838 0.013 1.00 0.00 C ATOM 113 OH TYR A 7 10.747 4.785 0.686 1.00 0.00 O ATOM 0 H TYR A 7 6.577 6.792 -2.206 1.00 0.00 H new ATOM 0 HA TYR A 7 6.703 9.457 -3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.075 9.637 -2.629 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.876 9.759 -1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.163 7.199 -0.551 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.978 8.436 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.188 5.341 0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.028 6.564 -0.759 1.00 0.00 H new ATOM 0 HH TYR A 7 11.717 4.799 0.545 1.00 0.00 H new ATOM 123 N THR A 8 7.915 6.543 -4.188 1.00 0.00 N ATOM 124 CA THR A 8 8.502 5.755 -5.270 1.00 0.00 C ATOM 125 C THR A 8 7.731 4.462 -5.497 1.00 0.00 C ATOM 126 O THR A 8 8.157 3.598 -6.264 1.00 0.00 O ATOM 127 CB THR A 8 9.974 5.403 -4.985 1.00 0.00 C ATOM 128 OG1 THR A 8 10.055 4.568 -3.824 1.00 0.00 O ATOM 129 CG2 THR A 8 10.807 6.659 -4.774 1.00 0.00 C ATOM 0 H THR A 8 7.540 5.990 -3.417 1.00 0.00 H new ATOM 0 HA THR A 8 8.447 6.376 -6.164 1.00 0.00 H new ATOM 0 HB THR A 8 10.372 4.871 -5.849 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.993 4.345 -3.647 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.842 6.380 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.764 7.279 -5.670 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.412 7.219 -3.926 1.00 0.00 H new ATOM 137 N LEU A 9 6.591 4.343 -4.832 1.00 0.00 N ATOM 138 CA LEU A 9 5.751 3.153 -4.943 1.00 0.00 C ATOM 139 C LEU A 9 4.283 3.498 -4.717 1.00 0.00 C ATOM 140 O LEU A 9 3.452 2.612 -4.534 1.00 0.00 O ATOM 141 CB LEU A 9 6.192 2.089 -3.937 1.00 0.00 C ATOM 142 CG LEU A 9 7.568 1.474 -4.198 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.962 0.561 -3.051 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.576 0.712 -5.515 1.00 0.00 C ATOM 0 H LEU A 9 6.223 5.059 -4.206 1.00 0.00 H new ATOM 0 HA LEU A 9 5.865 2.758 -5.953 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.193 2.532 -2.941 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.451 1.290 -3.929 1.00 0.00 H new ATOM 0 HG LEU A 9 8.299 2.280 -4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.943 0.130 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.998 1.135 -2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.228 -0.238 -2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.564 0.283 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.835 -0.087 -5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.335 1.393 -6.331 1.00 0.00 H new ATOM 156 N LEU A 10 3.980 4.789 -4.722 1.00 0.00 N ATOM 157 CA LEU A 10 2.614 5.268 -4.524 1.00 0.00 C ATOM 158 C LEU A 10 1.679 4.661 -5.561 1.00 0.00 C ATOM 159 O LEU A 10 0.574 4.224 -5.239 1.00 0.00 O ATOM 160 CB LEU A 10 2.555 6.796 -4.586 1.00 0.00 C ATOM 161 CG LEU A 10 3.501 7.456 -5.592 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.004 8.848 -5.942 1.00 0.00 C ATOM 163 CD2 LEU A 10 4.916 7.521 -5.040 1.00 0.00 C ATOM 0 H LEU A 10 4.666 5.531 -4.862 1.00 0.00 H new ATOM 0 HA LEU A 10 2.288 4.954 -3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.534 7.092 -4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.776 7.190 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 10 3.518 6.850 -6.498 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.685 9.308 -6.658 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.008 8.779 -6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.962 9.457 -5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.571 7.994 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.921 8.104 -4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.272 6.512 -4.833 1.00 0.00 H new ATOM 175 N SER A 11 2.124 4.648 -6.809 1.00 0.00 N ATOM 176 CA SER A 11 1.343 4.063 -7.889 1.00 0.00 C ATOM 177 C SER A 11 1.684 2.585 -8.005 1.00 0.00 C ATOM 178 O SER A 11 1.359 1.928 -8.993 1.00 0.00 O ATOM 179 CB SER A 11 1.630 4.779 -9.210 1.00 0.00 C ATOM 180 OG SER A 11 1.305 6.156 -9.127 1.00 0.00 O ATOM 0 H SER A 11 3.022 5.036 -7.099 1.00 0.00 H new ATOM 0 HA SER A 11 0.282 4.177 -7.668 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.683 4.666 -9.467 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.055 4.314 -10.011 1.00 0.00 H new ATOM 0 HG SER A 11 1.500 6.590 -9.984 1.00 0.00 H new ATOM 186 N ARG A 12 2.344 2.078 -6.968 1.00 0.00 N ATOM 187 CA ARG A 12 2.765 0.686 -6.915 1.00 0.00 C ATOM 188 C ARG A 12 2.463 0.074 -5.550 1.00 0.00 C ATOM 189 O ARG A 12 2.935 -1.018 -5.231 1.00 0.00 O ATOM 190 CB ARG A 12 4.267 0.595 -7.198 1.00 0.00 C ATOM 191 CG ARG A 12 4.670 1.161 -8.549 1.00 0.00 C ATOM 192 CD ARG A 12 6.179 1.317 -8.657 1.00 0.00 C ATOM 193 NE ARG A 12 6.581 1.866 -9.949 1.00 0.00 N ATOM 194 CZ ARG A 12 7.839 2.150 -10.271 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.815 1.938 -9.399 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.123 2.647 -11.468 1.00 0.00 N ATOM 0 H ARG A 12 2.601 2.621 -6.144 1.00 0.00 H new ATOM 0 HA ARG A 12 2.211 0.129 -7.671 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.808 1.127 -6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.575 -0.449 -7.145 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.313 0.504 -9.342 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.191 2.129 -8.697 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.534 1.970 -7.859 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.655 0.347 -8.511 1.00 0.00 H new ATOM 0 HE ARG A 12 5.855 2.042 -10.644 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.602 1.556 -8.478 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.779 2.157 -9.649 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.376 2.812 -12.142 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.089 2.865 -11.714 1.00 0.00 H new ATOM 210 N VAL A 13 1.673 0.781 -4.749 1.00 0.00 N ATOM 211 CA VAL A 13 1.318 0.316 -3.419 1.00 0.00 C ATOM 212 C VAL A 13 -0.163 -0.025 -3.320 1.00 0.00 C ATOM 213 O VAL A 13 -0.996 0.821 -2.995 1.00 0.00 O ATOM 214 CB VAL A 13 1.678 1.361 -2.344 1.00 0.00 C ATOM 215 CG1 VAL A 13 1.115 2.719 -2.712 1.00 0.00 C ATOM 216 CG2 VAL A 13 1.194 0.927 -0.971 1.00 0.00 C ATOM 0 H VAL A 13 1.266 1.682 -5.002 1.00 0.00 H new ATOM 0 HA VAL A 13 1.897 -0.590 -3.240 1.00 0.00 H new ATOM 0 HB VAL A 13 2.764 1.440 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.379 3.443 -1.942 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.530 3.038 -3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.030 2.654 -2.792 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.463 1.684 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.111 0.806 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.661 -0.021 -0.704 1.00 0.00 H new ATOM 226 N ASN A 14 -0.485 -1.273 -3.621 1.00 0.00 N ATOM 227 CA ASN A 14 -1.859 -1.744 -3.538 1.00 0.00 C ATOM 228 C ASN A 14 -2.276 -1.855 -2.076 1.00 0.00 C ATOM 229 O ASN A 14 -3.360 -2.346 -1.758 1.00 0.00 O ATOM 230 CB ASN A 14 -1.994 -3.098 -4.235 1.00 0.00 C ATOM 231 CG ASN A 14 -1.655 -3.017 -5.709 1.00 0.00 C ATOM 232 OD1 ASN A 14 -0.363 -2.966 -6.015 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 -2.542 -2.984 -6.562 1.00 0.00 N flip ATOM 0 H ASN A 14 0.186 -1.978 -3.925 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.513 -1.031 -4.039 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.337 -3.821 -3.752 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.013 -3.465 -4.118 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.522 -3.026 -6.281 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.297 -2.915 -7.550 1.00 0.00 H new ATOM 240 N ARG A 15 -1.391 -1.391 -1.194 1.00 0.00 N ATOM 241 CA ARG A 15 -1.627 -1.415 0.242 1.00 0.00 C ATOM 242 C ARG A 15 -1.745 -2.847 0.754 1.00 0.00 C ATOM 243 O ARG A 15 -1.580 -3.803 -0.004 1.00 0.00 O ATOM 244 CB ARG A 15 -2.890 -0.627 0.596 1.00 0.00 C ATOM 245 CG ARG A 15 -2.827 0.839 0.197 1.00 0.00 C ATOM 246 CD ARG A 15 -4.088 1.582 0.605 1.00 0.00 C ATOM 247 NE ARG A 15 -5.284 1.006 -0.004 1.00 0.00 N ATOM 248 CZ ARG A 15 -6.524 1.347 0.338 1.00 0.00 C ATOM 249 NH1 ARG A 15 -6.729 2.259 1.278 1.00 0.00 N ATOM 250 NH2 ARG A 15 -7.559 0.777 -0.264 1.00 0.00 N ATOM 0 H ARG A 15 -0.492 -0.989 -1.459 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.772 -0.944 0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.746 -1.091 0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.061 -0.695 1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.960 1.307 0.664 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.690 0.918 -0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.187 1.559 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.002 2.629 0.315 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.162 0.303 -0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.935 2.701 1.741 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.681 2.518 1.538 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.405 0.077 -0.990 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.509 1.039 -0.001 1.00 0.00 H new ATOM 264 N HIS A 16 -2.030 -2.986 2.045 1.00 0.00 N ATOM 265 CA HIS A 16 -2.169 -4.300 2.660 1.00 0.00 C ATOM 266 C HIS A 16 -3.635 -4.714 2.734 1.00 0.00 C ATOM 267 O HIS A 16 -4.521 -3.872 2.883 1.00 0.00 O ATOM 268 CB HIS A 16 -1.556 -4.297 4.062 1.00 0.00 C ATOM 269 CG HIS A 16 -0.098 -3.961 4.075 1.00 0.00 C ATOM 270 ND1 HIS A 16 0.995 -4.750 3.931 1.00 0.00 N flip ATOM 271 CD2 HIS A 16 0.379 -2.680 4.256 1.00 0.00 C flip ATOM 272 CE1 HIS A 16 2.098 -3.937 4.025 1.00 0.00 C flip ATOM 273 NE2 HIS A 16 1.700 -2.694 4.220 1.00 0.00 N flip ATOM 0 H HIS A 16 -2.169 -2.204 2.685 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.638 -5.022 2.040 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.092 -3.579 4.683 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.699 -5.278 4.514 1.00 0.00 H new ATOM 0 HD1 HIS A 16 0.998 -5.759 3.781 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.232 -1.802 4.404 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.125 -4.262 3.951 1.00 0.00 H new ATOM 282 N SER A 17 -3.883 -6.016 2.628 1.00 0.00 N ATOM 283 CA SER A 17 -5.242 -6.542 2.683 1.00 0.00 C ATOM 284 C SER A 17 -5.839 -6.362 4.075 1.00 0.00 C ATOM 285 O SER A 17 -5.129 -6.047 5.030 1.00 0.00 O ATOM 286 CB SER A 17 -5.254 -8.023 2.297 1.00 0.00 C ATOM 287 OG SER A 17 -4.757 -8.212 0.984 1.00 0.00 O ATOM 0 H SER A 17 -3.161 -6.725 2.504 1.00 0.00 H new ATOM 0 HA SER A 17 -5.850 -5.984 1.972 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.649 -8.591 3.003 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.270 -8.411 2.364 1.00 0.00 H new ATOM 0 HG SER A 17 -4.773 -9.166 0.762 1.00 0.00 H new ATOM 293 N THR A 18 -7.148 -6.566 4.183 1.00 0.00 N ATOM 294 CA THR A 18 -7.841 -6.427 5.458 1.00 0.00 C ATOM 295 C THR A 18 -7.616 -7.647 6.343 1.00 0.00 C ATOM 296 O THR A 18 -7.463 -8.765 5.849 1.00 0.00 O ATOM 297 CB THR A 18 -9.354 -6.222 5.256 1.00 0.00 C ATOM 298 OG1 THR A 18 -10.011 -6.130 6.526 1.00 0.00 O ATOM 299 CG2 THR A 18 -9.954 -7.367 4.454 1.00 0.00 C ATOM 0 H THR A 18 -7.750 -6.828 3.402 1.00 0.00 H new ATOM 0 HA THR A 18 -7.426 -5.546 5.949 1.00 0.00 H new ATOM 0 HB THR A 18 -9.500 -5.294 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.972 -5.998 6.388 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.023 -7.199 4.325 1.00 0.00 H new ATOM 0 HG22 THR A 18 -9.474 -7.418 3.477 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.795 -8.306 4.985 1.00 0.00 H new ATOM 307 N ALA A 19 -7.596 -7.427 7.653 1.00 0.00 N ATOM 308 CA ALA A 19 -7.391 -8.508 8.609 1.00 0.00 C ATOM 309 C ALA A 19 -8.717 -9.143 9.014 1.00 0.00 C ATOM 310 O ALA A 19 -9.723 -8.451 9.177 1.00 0.00 O ATOM 311 CB ALA A 19 -6.654 -7.994 9.837 1.00 0.00 C ATOM 0 H ALA A 19 -7.720 -6.508 8.077 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.783 -9.274 8.127 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.508 -8.812 10.542 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.685 -7.594 9.539 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.241 -7.207 10.311 1.00 0.00 H new ATOM 317 N ILE A 20 -8.711 -10.462 9.173 1.00 0.00 N ATOM 318 CA ILE A 20 -9.913 -11.191 9.558 1.00 0.00 C ATOM 319 C ILE A 20 -10.019 -11.308 11.076 1.00 0.00 C ATOM 320 O ILE A 20 -9.021 -11.516 11.765 1.00 0.00 O ATOM 321 CB ILE A 20 -9.938 -12.603 8.937 1.00 0.00 C ATOM 322 CG1 ILE A 20 -11.226 -13.335 9.326 1.00 0.00 C ATOM 323 CG2 ILE A 20 -8.714 -13.395 9.372 1.00 0.00 C ATOM 324 CD1 ILE A 20 -11.395 -14.674 8.638 1.00 0.00 C ATOM 0 H ILE A 20 -7.887 -11.048 9.041 1.00 0.00 H new ATOM 0 HA ILE A 20 -10.764 -10.625 9.180 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.915 -12.507 7.851 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.236 -13.487 10.405 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -12.080 -12.702 9.086 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.746 -14.389 8.926 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.811 -12.879 9.044 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.706 -13.485 10.458 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.329 -15.134 8.962 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.418 -14.528 7.558 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.560 -15.325 8.898 1.00 0.00 H new ATOM 336 N GLY A 21 -11.238 -11.171 11.592 1.00 0.00 N ATOM 337 CA GLY A 21 -11.454 -11.264 13.024 1.00 0.00 C ATOM 338 C GLY A 21 -11.368 -12.689 13.533 1.00 0.00 C ATOM 339 O GLY A 21 -12.288 -13.482 13.336 1.00 0.00 O ATOM 0 H GLY A 21 -12.080 -10.997 11.043 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -10.714 -10.652 13.540 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -12.434 -10.853 13.268 1.00 0.00 H new ATOM 343 N ARG A 22 -10.257 -13.014 14.188 1.00 0.00 N ATOM 344 CA ARG A 22 -10.053 -14.354 14.727 1.00 0.00 C ATOM 345 C ARG A 22 -10.133 -14.349 16.252 1.00 0.00 C ATOM 346 O ARG A 22 -9.092 -14.120 16.902 1.00 0.00 O ATOM 347 CB ARG A 22 -8.703 -14.912 14.267 1.00 0.00 C ATOM 348 CG ARG A 22 -7.550 -13.930 14.416 1.00 0.00 C ATOM 349 CD ARG A 22 -6.239 -14.536 13.943 1.00 0.00 C ATOM 350 NE ARG A 22 -5.123 -13.603 14.080 1.00 0.00 N ATOM 351 CZ ARG A 22 -3.865 -13.907 13.778 1.00 0.00 C ATOM 352 NH1 ARG A 22 -3.562 -15.116 13.323 1.00 0.00 N ATOM 353 NH2 ARG A 22 -2.908 -13.003 13.931 1.00 0.00 N ATOM 354 OXT ARG A 22 -11.241 -14.574 16.784 1.00 0.00 O ATOM 0 H ARG A 22 -9.486 -12.369 14.358 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.848 -14.997 14.348 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.478 -15.812 14.840 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.781 -15.211 13.222 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.763 -13.027 13.843 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.458 -13.630 15.460 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.029 -15.439 14.517 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.334 -14.836 12.900 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.321 -12.665 14.427 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.295 -15.815 13.204 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.596 -15.347 13.092 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.137 -12.073 14.281 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.943 -13.238 13.699 1.00 0.00 H new TER 368 ARG A 22