USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.17 F(o=-2.8!,f=-1.2) 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 -97:sc= 0.0303 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 17 SER OG : rot 32:sc= 0.216 USER MOD Single : A 18 THR OG1 : rot -24:sc= 0.397 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.990 2.962 11.494 1.00 0.00 C HETATM 2 O ACE A 0 2.113 3.345 10.720 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.639 2.425 12.855 1.00 0.00 C HETATM 0 H1 ACE A 0 2.993 1.398 12.943 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.112 3.039 13.621 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.557 2.448 12.987 1.00 0.00 H new ATOM 7 N MET A 1 4.284 2.994 11.192 1.00 0.00 N ATOM 8 CA MET A 1 4.759 3.492 9.906 1.00 0.00 C ATOM 9 C MET A 1 4.942 2.347 8.914 1.00 0.00 C ATOM 10 O MET A 1 5.778 1.468 9.113 1.00 0.00 O ATOM 11 CB MET A 1 6.079 4.247 10.078 1.00 0.00 C ATOM 12 CG MET A 1 5.942 5.556 10.841 1.00 0.00 C ATOM 13 SD MET A 1 5.489 5.316 12.570 1.00 0.00 S ATOM 14 CE MET A 1 5.416 7.013 13.139 1.00 0.00 C ATOM 0 H MET A 1 5.023 2.681 11.821 1.00 0.00 H new ATOM 0 HA MET A 1 4.008 4.177 9.512 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.789 3.605 10.600 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.500 4.453 9.094 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.885 6.101 10.790 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.188 6.176 10.356 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.146 7.031 14.195 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.390 7.484 13.005 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.667 7.558 12.564 1.00 0.00 H new ATOM 24 N ASN A 2 4.152 2.368 7.845 1.00 0.00 N ATOM 25 CA ASN A 2 4.225 1.334 6.819 1.00 0.00 C ATOM 26 C ASN A 2 4.234 1.946 5.425 1.00 0.00 C ATOM 27 O ASN A 2 4.527 1.259 4.447 1.00 0.00 O ATOM 28 CB ASN A 2 3.038 0.374 6.937 1.00 0.00 C ATOM 29 CG ASN A 2 3.024 -0.669 5.832 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.582 -0.271 4.638 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.423 -1.815 6.040 1.00 0.00 N flip ATOM 0 H ASN A 2 3.454 3.090 7.667 1.00 0.00 H new ATOM 0 HA ASN A 2 5.154 0.785 6.972 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.074 -0.126 7.905 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.109 0.944 6.907 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.753 -2.079 6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.423 -2.500 5.284 1.00 0.00 H new ATOM 38 N TRP A 3 3.927 3.240 5.343 1.00 0.00 N ATOM 39 CA TRP A 3 3.872 3.930 4.064 1.00 0.00 C ATOM 40 C TRP A 3 4.912 3.389 3.099 1.00 0.00 C ATOM 41 O TRP A 3 4.562 2.659 2.172 1.00 0.00 O ATOM 42 CB TRP A 3 4.021 5.442 4.255 1.00 0.00 C ATOM 43 CG TRP A 3 5.233 5.867 5.025 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.401 5.861 6.374 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.442 6.376 4.475 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.643 6.357 6.697 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.302 6.677 5.540 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.868 6.603 3.176 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.573 7.204 5.338 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.130 7.122 2.968 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.970 7.422 4.047 1.00 0.00 C ATOM 0 H TRP A 3 3.713 3.827 6.149 1.00 0.00 H new ATOM 0 HA TRP A 3 2.893 3.743 3.624 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.048 5.916 3.274 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.134 5.817 4.766 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.667 5.517 7.088 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.012 6.468 7.642 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.223 6.377 2.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.223 7.433 6.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.474 7.299 1.960 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.950 7.833 3.857 1.00 0.00 H new ATOM 62 N THR A 4 6.180 3.703 3.352 1.00 0.00 N ATOM 63 CA THR A 4 7.282 3.274 2.500 1.00 0.00 C ATOM 64 C THR A 4 6.799 2.992 1.076 1.00 0.00 C ATOM 65 O THR A 4 7.243 2.045 0.430 1.00 0.00 O ATOM 66 CB THR A 4 7.971 2.018 3.070 1.00 0.00 C ATOM 67 OG1 THR A 4 8.145 2.161 4.484 1.00 0.00 O ATOM 68 CG2 THR A 4 9.326 1.794 2.416 1.00 0.00 C ATOM 0 H THR A 4 6.471 4.262 4.154 1.00 0.00 H new ATOM 0 HA THR A 4 8.005 4.089 2.473 1.00 0.00 H new ATOM 0 HB THR A 4 7.337 1.157 2.859 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.582 1.360 4.843 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.790 0.902 2.837 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.194 1.663 1.342 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.966 2.657 2.600 1.00 0.00 H new ATOM 76 N GLY A 5 5.884 3.833 0.595 1.00 0.00 N ATOM 77 CA GLY A 5 5.330 3.645 -0.731 1.00 0.00 C ATOM 78 C GLY A 5 4.542 4.850 -1.216 1.00 0.00 C ATOM 79 O GLY A 5 3.598 4.706 -1.987 1.00 0.00 O ATOM 0 H GLY A 5 5.519 4.639 1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.139 3.440 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.681 2.769 -0.728 1.00 0.00 H new ATOM 83 N LEU A 6 4.919 6.034 -0.744 1.00 0.00 N ATOM 84 CA LEU A 6 4.250 7.273 -1.145 1.00 0.00 C ATOM 85 C LEU A 6 5.202 8.201 -1.893 1.00 0.00 C ATOM 86 O LEU A 6 4.933 9.394 -2.042 1.00 0.00 O ATOM 87 CB LEU A 6 3.704 7.992 0.086 1.00 0.00 C ATOM 88 CG LEU A 6 4.678 8.080 1.264 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.760 9.119 1.009 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.941 8.389 2.555 1.00 0.00 C ATOM 0 H LEU A 6 5.685 6.165 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 6 3.430 7.009 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.411 9.002 -0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.801 7.480 0.417 1.00 0.00 H new ATOM 0 HG LEU A 6 5.160 7.107 1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.436 9.158 1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.321 8.848 0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.299 10.096 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.655 8.446 3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.422 9.342 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.217 7.600 2.758 1.00 0.00 H new ATOM 102 N TYR A 7 6.306 7.646 -2.363 1.00 0.00 N ATOM 103 CA TYR A 7 7.313 8.424 -3.074 1.00 0.00 C ATOM 104 C TYR A 7 7.831 7.700 -4.317 1.00 0.00 C ATOM 105 O TYR A 7 7.909 8.288 -5.396 1.00 0.00 O ATOM 106 CB TYR A 7 8.475 8.757 -2.135 1.00 0.00 C ATOM 107 CG TYR A 7 9.061 7.546 -1.454 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.244 6.686 -0.746 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.414 7.249 -1.534 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.739 5.572 -0.136 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.930 6.123 -0.917 1.00 0.00 C ATOM 112 CZ TYR A 7 10.086 5.285 -0.217 1.00 0.00 C ATOM 113 OH TYR A 7 10.587 4.160 0.397 1.00 0.00 O ATOM 0 H TYR A 7 6.531 6.656 -2.266 1.00 0.00 H new ATOM 0 HA TYR A 7 6.838 9.346 -3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.258 9.260 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.130 9.460 -1.377 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.188 6.901 -0.674 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.072 7.905 -2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.078 4.915 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.985 5.902 -0.983 1.00 0.00 H new ATOM 0 HH TYR A 7 11.553 4.105 0.242 1.00 0.00 H new ATOM 123 N THR A 8 8.183 6.427 -4.166 1.00 0.00 N ATOM 124 CA THR A 8 8.695 5.638 -5.285 1.00 0.00 C ATOM 125 C THR A 8 7.744 4.513 -5.654 1.00 0.00 C ATOM 126 O THR A 8 8.092 3.624 -6.430 1.00 0.00 O ATOM 127 CB THR A 8 10.062 5.016 -4.959 1.00 0.00 C ATOM 128 OG1 THR A 8 9.940 4.163 -3.816 1.00 0.00 O ATOM 129 CG2 THR A 8 11.104 6.093 -4.697 1.00 0.00 C ATOM 0 H THR A 8 8.124 5.920 -3.283 1.00 0.00 H new ATOM 0 HA THR A 8 8.794 6.329 -6.122 1.00 0.00 H new ATOM 0 HB THR A 8 10.390 4.431 -5.818 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.216 4.651 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.062 5.625 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.209 6.721 -5.582 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.789 6.706 -3.852 1.00 0.00 H new ATOM 137 N LEU A 9 6.543 4.559 -5.102 1.00 0.00 N ATOM 138 CA LEU A 9 5.554 3.527 -5.368 1.00 0.00 C ATOM 139 C LEU A 9 4.176 4.119 -5.584 1.00 0.00 C ATOM 140 O LEU A 9 3.588 3.973 -6.654 1.00 0.00 O ATOM 141 CB LEU A 9 5.527 2.523 -4.218 1.00 0.00 C ATOM 142 CG LEU A 9 6.856 1.812 -3.961 1.00 0.00 C ATOM 143 CD1 LEU A 9 6.797 1.020 -2.670 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.212 0.904 -5.128 1.00 0.00 C ATOM 0 H LEU A 9 6.230 5.296 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 9 5.840 3.014 -6.287 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.226 3.041 -3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.763 1.773 -4.426 1.00 0.00 H new ATOM 0 HG LEU A 9 7.635 2.568 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.752 0.521 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.591 1.694 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.005 0.274 -2.737 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.161 0.407 -4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.431 0.155 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.300 1.498 -6.038 1.00 0.00 H new ATOM 156 N LEU A 10 3.693 4.810 -4.568 1.00 0.00 N ATOM 157 CA LEU A 10 2.373 5.433 -4.601 1.00 0.00 C ATOM 158 C LEU A 10 1.324 4.474 -5.160 1.00 0.00 C ATOM 159 O LEU A 10 0.646 3.776 -4.406 1.00 0.00 O ATOM 160 CB LEU A 10 2.420 6.721 -5.420 1.00 0.00 C ATOM 161 CG LEU A 10 3.358 7.792 -4.860 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.812 7.373 -5.015 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.110 9.129 -5.543 1.00 0.00 C ATOM 0 H LEU A 10 4.200 4.958 -3.695 1.00 0.00 H new ATOM 0 HA LEU A 10 2.085 5.678 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.730 6.480 -6.437 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.413 7.134 -5.483 1.00 0.00 H new ATOM 0 HG LEU A 10 3.149 7.904 -3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.460 8.150 -4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.982 6.441 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.038 7.227 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.786 9.879 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.287 9.029 -6.614 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.079 9.439 -5.373 1.00 0.00 H new ATOM 175 N SER A 11 1.188 4.447 -6.481 1.00 0.00 N ATOM 176 CA SER A 11 0.235 3.557 -7.132 1.00 0.00 C ATOM 177 C SER A 11 0.888 2.207 -7.413 1.00 0.00 C ATOM 178 O SER A 11 0.424 1.440 -8.257 1.00 0.00 O ATOM 179 CB SER A 11 -0.269 4.179 -8.437 1.00 0.00 C ATOM 180 OG SER A 11 -0.914 5.417 -8.196 1.00 0.00 O ATOM 0 H SER A 11 1.726 5.031 -7.122 1.00 0.00 H new ATOM 0 HA SER A 11 -0.615 3.408 -6.466 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.568 4.328 -9.119 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.961 3.494 -8.926 1.00 0.00 H new ATOM 0 HG SER A 11 -1.225 5.795 -9.045 1.00 0.00 H new ATOM 186 N ARG A 12 1.967 1.927 -6.687 1.00 0.00 N ATOM 187 CA ARG A 12 2.709 0.681 -6.847 1.00 0.00 C ATOM 188 C ARG A 12 2.918 0.005 -5.495 1.00 0.00 C ATOM 189 O ARG A 12 3.582 -1.027 -5.393 1.00 0.00 O ATOM 190 CB ARG A 12 4.059 0.968 -7.514 1.00 0.00 C ATOM 191 CG ARG A 12 4.862 -0.274 -7.868 1.00 0.00 C ATOM 192 CD ARG A 12 6.246 0.090 -8.381 1.00 0.00 C ATOM 193 NE ARG A 12 7.032 -1.092 -8.723 1.00 0.00 N ATOM 194 CZ ARG A 12 8.250 -1.040 -9.253 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.820 0.132 -9.502 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.900 -2.161 -9.535 1.00 0.00 N ATOM 0 H ARG A 12 2.349 2.552 -5.977 1.00 0.00 H new ATOM 0 HA ARG A 12 2.134 0.005 -7.480 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.886 1.545 -8.422 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.654 1.593 -6.848 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.954 -0.913 -6.990 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.331 -0.849 -8.626 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.151 0.728 -9.259 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.773 0.669 -7.622 1.00 0.00 H new ATOM 0 HE ARG A 12 6.623 -2.010 -8.545 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.323 0.997 -9.287 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.755 0.168 -9.909 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.465 -3.064 -9.345 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.835 -2.120 -9.942 1.00 0.00 H new ATOM 210 N VAL A 13 2.331 0.590 -4.461 1.00 0.00 N ATOM 211 CA VAL A 13 2.451 0.060 -3.110 1.00 0.00 C ATOM 212 C VAL A 13 1.365 -0.969 -2.826 1.00 0.00 C ATOM 213 O VAL A 13 1.336 -1.589 -1.763 1.00 0.00 O ATOM 214 CB VAL A 13 2.370 1.186 -2.062 1.00 0.00 C ATOM 215 CG1 VAL A 13 0.998 1.833 -2.085 1.00 0.00 C ATOM 216 CG2 VAL A 13 2.690 0.656 -0.675 1.00 0.00 C ATOM 0 H VAL A 13 1.765 1.435 -4.532 1.00 0.00 H new ATOM 0 HA VAL A 13 3.426 -0.422 -3.040 1.00 0.00 H new ATOM 0 HB VAL A 13 3.113 1.943 -2.314 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.957 2.626 -1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.811 2.254 -3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.239 1.084 -1.860 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.627 1.469 0.049 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.975 -0.123 -0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.698 0.241 -0.668 1.00 0.00 H new ATOM 226 N ASN A 14 0.483 -1.152 -3.794 1.00 0.00 N ATOM 227 CA ASN A 14 -0.624 -2.092 -3.658 1.00 0.00 C ATOM 228 C ASN A 14 -1.484 -1.732 -2.451 1.00 0.00 C ATOM 229 O ASN A 14 -2.337 -2.511 -2.028 1.00 0.00 O ATOM 230 CB ASN A 14 -0.099 -3.524 -3.523 1.00 0.00 C ATOM 231 CG ASN A 14 0.732 -3.951 -4.716 1.00 0.00 C ATOM 232 OD1 ASN A 14 0.208 -4.492 -5.690 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.036 -3.711 -4.647 1.00 0.00 N ATOM 0 H ASN A 14 0.510 -0.661 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.238 -2.029 -4.556 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.503 -3.603 -2.618 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.941 -4.207 -3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.645 -3.977 -5.420 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.429 -3.260 -3.821 1.00 0.00 H new ATOM 240 N ARG A 15 -1.249 -0.538 -1.911 1.00 0.00 N ATOM 241 CA ARG A 15 -1.984 -0.046 -0.751 1.00 0.00 C ATOM 242 C ARG A 15 -1.843 -0.995 0.437 1.00 0.00 C ATOM 243 O ARG A 15 -0.973 -0.810 1.289 1.00 0.00 O ATOM 244 CB ARG A 15 -3.463 0.152 -1.096 1.00 0.00 C ATOM 245 CG ARG A 15 -3.700 1.138 -2.229 1.00 0.00 C ATOM 246 CD ARG A 15 -3.240 2.539 -1.859 1.00 0.00 C ATOM 247 NE ARG A 15 -3.936 3.051 -0.682 1.00 0.00 N ATOM 248 CZ ARG A 15 -3.657 4.218 -0.109 1.00 0.00 C ATOM 249 NH1 ARG A 15 -2.699 4.991 -0.603 1.00 0.00 N ATOM 250 NH2 ARG A 15 -4.335 4.613 0.960 1.00 0.00 N ATOM 0 H ARG A 15 -0.547 0.112 -2.264 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.555 0.916 -0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.896 -0.811 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.991 0.499 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.168 0.804 -3.120 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.761 1.157 -2.479 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.167 2.530 -1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.410 3.210 -2.701 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.678 2.481 -0.276 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.174 4.691 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.487 5.886 -0.161 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.072 4.021 1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.120 5.508 1.398 1.00 0.00 H new ATOM 264 N HIS A 16 -2.699 -2.010 0.488 1.00 0.00 N ATOM 265 CA HIS A 16 -2.667 -2.985 1.572 1.00 0.00 C ATOM 266 C HIS A 16 -2.846 -4.401 1.035 1.00 0.00 C ATOM 267 O HIS A 16 -3.519 -4.613 0.027 1.00 0.00 O ATOM 268 CB HIS A 16 -3.756 -2.673 2.600 1.00 0.00 C ATOM 269 CG HIS A 16 -5.138 -2.652 2.024 1.00 0.00 C ATOM 270 ND1 HIS A 16 -5.758 -1.497 1.594 1.00 0.00 N ATOM 271 CD2 HIS A 16 -6.024 -3.655 1.806 1.00 0.00 C ATOM 272 CE1 HIS A 16 -6.965 -1.789 1.141 1.00 0.00 C ATOM 273 NE2 HIS A 16 -7.148 -3.090 1.257 1.00 0.00 N ATOM 0 H HIS A 16 -3.424 -2.179 -0.209 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.693 -2.921 2.057 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.715 -3.416 3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.547 -1.705 3.056 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.874 -4.702 2.024 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.679 -1.083 0.744 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.990 -3.596 0.983 1.00 0.00 H new ATOM 282 N SER A 17 -2.238 -5.368 1.717 1.00 0.00 N ATOM 283 CA SER A 17 -2.329 -6.765 1.309 1.00 0.00 C ATOM 284 C SER A 17 -2.368 -7.685 2.526 1.00 0.00 C ATOM 285 O SER A 17 -1.486 -7.632 3.384 1.00 0.00 O ATOM 286 CB SER A 17 -1.146 -7.135 0.413 1.00 0.00 C ATOM 287 OG SER A 17 0.085 -6.949 1.089 1.00 0.00 O ATOM 0 H SER A 17 -1.677 -5.209 2.554 1.00 0.00 H new ATOM 0 HA SER A 17 -3.254 -6.894 0.748 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.237 -8.174 0.096 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.165 -6.524 -0.489 1.00 0.00 H new ATOM 0 HG SER A 17 -0.037 -7.127 2.045 1.00 0.00 H new ATOM 293 N THR A 18 -3.395 -8.525 2.594 1.00 0.00 N ATOM 294 CA THR A 18 -3.549 -9.457 3.705 1.00 0.00 C ATOM 295 C THR A 18 -2.589 -10.634 3.572 1.00 0.00 C ATOM 296 O THR A 18 -2.417 -11.414 4.509 1.00 0.00 O ATOM 297 CB THR A 18 -4.991 -9.991 3.795 1.00 0.00 C ATOM 298 OG1 THR A 18 -5.103 -10.920 4.880 1.00 0.00 O ATOM 299 CG2 THR A 18 -5.401 -10.670 2.497 1.00 0.00 C ATOM 0 H THR A 18 -4.134 -8.580 1.893 1.00 0.00 H new ATOM 0 HA THR A 18 -3.318 -8.905 4.616 1.00 0.00 H new ATOM 0 HB THR A 18 -5.656 -9.145 3.970 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.222 -11.301 5.077 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.423 -11.038 2.586 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.344 -9.953 1.678 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.730 -11.505 2.296 1.00 0.00 H new ATOM 307 N ALA A 19 -1.966 -10.754 2.402 1.00 0.00 N ATOM 308 CA ALA A 19 -1.019 -11.833 2.136 1.00 0.00 C ATOM 309 C ALA A 19 -1.694 -13.198 2.233 1.00 0.00 C ATOM 310 O ALA A 19 -2.006 -13.673 3.326 1.00 0.00 O ATOM 311 CB ALA A 19 0.160 -11.754 3.095 1.00 0.00 C ATOM 0 H ALA A 19 -2.101 -10.114 1.620 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.651 -11.712 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.856 -12.565 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.668 -10.798 2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.199 -11.842 4.121 1.00 0.00 H new ATOM 317 N ILE A 20 -1.915 -13.826 1.082 1.00 0.00 N ATOM 318 CA ILE A 20 -2.553 -15.136 1.036 1.00 0.00 C ATOM 319 C ILE A 20 -1.531 -16.253 1.222 1.00 0.00 C ATOM 320 O ILE A 20 -1.784 -17.406 0.870 1.00 0.00 O ATOM 321 CB ILE A 20 -3.298 -15.351 -0.296 1.00 0.00 C ATOM 322 CG1 ILE A 20 -2.335 -15.194 -1.477 1.00 0.00 C ATOM 323 CG2 ILE A 20 -4.459 -14.374 -0.414 1.00 0.00 C ATOM 324 CD1 ILE A 20 -2.955 -15.530 -2.817 1.00 0.00 C ATOM 0 H ILE A 20 -1.661 -13.448 0.169 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.272 -15.167 1.855 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.698 -16.365 -0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.970 -14.167 -1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.469 -15.836 -1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.977 -14.537 -1.359 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.153 -14.532 0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.080 -13.353 -0.379 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.214 -15.396 -3.605 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.295 -16.566 -2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.803 -14.871 -3.001 1.00 0.00 H new ATOM 336 N GLY A 21 -0.379 -15.903 1.783 1.00 0.00 N ATOM 337 CA GLY A 21 0.667 -16.884 2.010 1.00 0.00 C ATOM 338 C GLY A 21 1.239 -16.808 3.411 1.00 0.00 C ATOM 339 O GLY A 21 1.556 -17.834 4.015 1.00 0.00 O ATOM 0 H GLY A 21 -0.150 -14.956 2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.267 -17.883 1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.467 -16.732 1.286 1.00 0.00 H new ATOM 343 N ARG A 22 1.370 -15.589 3.929 1.00 0.00 N ATOM 344 CA ARG A 22 1.907 -15.373 5.269 1.00 0.00 C ATOM 345 C ARG A 22 3.306 -15.969 5.399 1.00 0.00 C ATOM 346 O ARG A 22 4.284 -15.249 5.103 1.00 0.00 O ATOM 347 CB ARG A 22 0.976 -15.982 6.321 1.00 0.00 C ATOM 348 CG ARG A 22 1.426 -15.732 7.751 1.00 0.00 C ATOM 349 CD ARG A 22 0.465 -16.350 8.754 1.00 0.00 C ATOM 350 NE ARG A 22 0.360 -17.798 8.592 1.00 0.00 N ATOM 351 CZ ARG A 22 -0.407 -18.572 9.354 1.00 0.00 C ATOM 352 NH1 ARG A 22 -1.133 -18.038 10.328 1.00 0.00 N ATOM 353 NH2 ARG A 22 -0.447 -19.880 9.143 1.00 0.00 N ATOM 354 OXT ARG A 22 3.414 -17.147 5.798 1.00 0.00 O ATOM 0 H ARG A 22 1.110 -14.733 3.438 1.00 0.00 H new ATOM 0 HA ARG A 22 1.975 -14.298 5.436 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.026 -15.573 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.906 -17.057 6.154 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.423 -16.147 7.898 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.498 -14.659 7.928 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.801 -16.122 9.766 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.521 -15.900 8.636 1.00 0.00 H new ATOM 0 HE ARG A 22 0.906 -18.240 7.853 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.103 -17.032 10.493 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.721 -18.634 10.911 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.111 -20.293 8.396 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.036 -20.473 9.728 1.00 0.00 H new TER 368 ARG A 22