USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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= -1.6 F(o=-3.7!,f=-1.7) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.0848 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 -71:sc= -0.156 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.209 F(o=-2.9!,f=-0.21) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.949 1.659 11.509 1.00 0.00 C HETATM 2 O ACE A 0 6.111 1.473 11.146 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.424 1.021 12.767 1.00 0.00 C HETATM 0 H1 ACE A 0 4.100 1.797 13.460 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.580 0.376 12.523 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.212 0.427 13.230 1.00 0.00 H new ATOM 7 N MET A 1 4.088 2.419 10.836 1.00 0.00 N ATOM 8 CA MET A 1 4.462 3.098 9.598 1.00 0.00 C ATOM 9 C MET A 1 4.928 2.100 8.543 1.00 0.00 C ATOM 10 O MET A 1 6.085 1.679 8.538 1.00 0.00 O ATOM 11 CB MET A 1 5.563 4.130 9.861 1.00 0.00 C ATOM 12 CG MET A 1 5.104 5.322 10.689 1.00 0.00 C ATOM 13 SD MET A 1 4.666 4.874 12.380 1.00 0.00 S ATOM 14 CE MET A 1 4.219 6.474 13.048 1.00 0.00 C ATOM 0 H MET A 1 3.124 2.580 11.128 1.00 0.00 H new ATOM 0 HA MET A 1 3.577 3.611 9.221 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.391 3.641 10.374 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.947 4.489 8.906 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.896 6.070 10.710 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.243 5.784 10.206 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.923 6.363 14.091 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.074 7.147 12.983 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.387 6.887 12.477 1.00 0.00 H new ATOM 24 N ASN A 2 4.017 1.725 7.650 1.00 0.00 N ATOM 25 CA ASN A 2 4.334 0.778 6.586 1.00 0.00 C ATOM 26 C ASN A 2 4.338 1.464 5.228 1.00 0.00 C ATOM 27 O ASN A 2 4.763 0.874 4.235 1.00 0.00 O ATOM 28 CB ASN A 2 3.320 -0.369 6.566 1.00 0.00 C ATOM 29 CG ASN A 2 3.587 -1.358 5.442 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.181 -1.002 4.223 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 4.165 -2.422 5.663 1.00 0.00 N flip ATOM 0 H ASN A 2 3.054 2.062 7.642 1.00 0.00 H new ATOM 0 HA ASN A 2 5.329 0.380 6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.349 -0.893 7.522 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.315 0.039 6.456 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.459 -2.655 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.350 -3.070 4.898 1.00 0.00 H new ATOM 38 N TRP A 3 3.882 2.716 5.193 1.00 0.00 N ATOM 39 CA TRP A 3 3.809 3.464 3.947 1.00 0.00 C ATOM 40 C TRP A 3 4.942 3.084 3.012 1.00 0.00 C ATOM 41 O TRP A 3 4.702 2.441 1.991 1.00 0.00 O ATOM 42 CB TRP A 3 3.797 4.970 4.213 1.00 0.00 C ATOM 43 CG TRP A 3 4.934 5.473 5.047 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.039 5.447 6.402 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.122 6.091 4.565 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.221 6.033 6.795 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.903 6.435 5.678 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.588 6.385 3.294 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.136 7.067 5.548 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.812 7.010 3.158 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.574 7.348 4.282 1.00 0.00 C ATOM 0 H TRP A 3 3.559 3.229 6.013 1.00 0.00 H new ATOM 0 HA TRP A 3 2.872 3.202 3.455 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.808 5.493 3.257 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.861 5.229 4.707 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.303 5.028 7.072 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.536 6.148 7.758 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.003 6.129 2.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.726 7.326 6.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.186 7.241 2.171 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.526 7.840 4.148 1.00 0.00 H new ATOM 62 N THR A 4 6.167 3.436 3.398 1.00 0.00 N ATOM 63 CA THR A 4 7.357 3.161 2.600 1.00 0.00 C ATOM 64 C THR A 4 6.993 2.899 1.138 1.00 0.00 C ATOM 65 O THR A 4 7.498 1.965 0.516 1.00 0.00 O ATOM 66 CB THR A 4 8.139 1.957 3.161 1.00 0.00 C ATOM 67 OG1 THR A 4 8.227 2.059 4.587 1.00 0.00 O ATOM 68 CG2 THR A 4 9.543 1.897 2.574 1.00 0.00 C ATOM 0 H THR A 4 6.361 3.921 4.274 1.00 0.00 H new ATOM 0 HA THR A 4 7.990 4.047 2.652 1.00 0.00 H new ATOM 0 HB THR A 4 7.606 1.047 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.723 1.291 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.073 1.039 2.986 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.480 1.799 1.490 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.082 2.811 2.825 1.00 0.00 H new ATOM 76 N GLY A 5 6.110 3.737 0.597 1.00 0.00 N ATOM 77 CA GLY A 5 5.674 3.563 -0.773 1.00 0.00 C ATOM 78 C GLY A 5 4.779 4.690 -1.260 1.00 0.00 C ATOM 79 O GLY A 5 3.955 4.492 -2.149 1.00 0.00 O ATOM 0 H GLY A 5 5.692 4.530 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.548 3.495 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.138 2.618 -0.861 1.00 0.00 H new ATOM 83 N LEU A 6 4.930 5.872 -0.668 1.00 0.00 N ATOM 84 CA LEU A 6 4.126 7.035 -1.057 1.00 0.00 C ATOM 85 C LEU A 6 4.968 8.114 -1.731 1.00 0.00 C ATOM 86 O LEU A 6 4.557 9.272 -1.816 1.00 0.00 O ATOM 87 CB LEU A 6 3.441 7.623 0.165 1.00 0.00 C ATOM 88 CG LEU A 6 4.346 7.786 1.390 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.296 8.964 1.223 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.525 7.945 2.655 1.00 0.00 C ATOM 0 H LEU A 6 5.599 6.053 0.081 1.00 0.00 H new ATOM 0 HA LEU A 6 3.383 6.690 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.031 8.598 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.599 6.985 0.435 1.00 0.00 H new ATOM 0 HG LEU A 6 4.943 6.879 1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.925 9.053 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.924 8.803 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.720 9.880 1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.192 8.059 3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.891 8.828 2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.901 7.063 2.797 1.00 0.00 H new ATOM 102 N TYR A 7 6.135 7.727 -2.209 1.00 0.00 N ATOM 103 CA TYR A 7 7.042 8.657 -2.873 1.00 0.00 C ATOM 104 C TYR A 7 7.329 8.215 -4.303 1.00 0.00 C ATOM 105 O TYR A 7 7.325 9.027 -5.228 1.00 0.00 O ATOM 106 CB TYR A 7 8.350 8.788 -2.089 1.00 0.00 C ATOM 107 CG TYR A 7 8.884 7.466 -1.605 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.133 6.691 -0.744 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.119 6.983 -2.019 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.581 5.480 -0.304 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.585 5.759 -1.575 1.00 0.00 C ATOM 112 CZ TYR A 7 9.809 5.009 -0.716 1.00 0.00 C ATOM 113 OH TYR A 7 10.260 3.787 -0.272 1.00 0.00 O ATOM 0 H TYR A 7 6.483 6.770 -2.152 1.00 0.00 H new ATOM 0 HA TYR A 7 6.555 9.631 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.099 9.266 -2.721 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.189 9.443 -1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.171 7.051 -0.412 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.722 7.570 -2.695 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.974 4.891 0.367 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.548 5.393 -1.898 1.00 0.00 H new ATOM 0 HH TYR A 7 11.142 3.604 -0.658 1.00 0.00 H new ATOM 123 N THR A 8 7.579 6.922 -4.476 1.00 0.00 N ATOM 124 CA THR A 8 7.860 6.368 -5.794 1.00 0.00 C ATOM 125 C THR A 8 7.204 5.005 -5.964 1.00 0.00 C ATOM 126 O THR A 8 7.405 4.326 -6.970 1.00 0.00 O ATOM 127 CB THR A 8 9.374 6.234 -6.041 1.00 0.00 C ATOM 128 OG1 THR A 8 9.965 5.423 -5.021 1.00 0.00 O ATOM 129 CG2 THR A 8 10.045 7.599 -6.063 1.00 0.00 C ATOM 0 H THR A 8 7.593 6.238 -3.719 1.00 0.00 H new ATOM 0 HA THR A 8 7.445 7.063 -6.524 1.00 0.00 H new ATOM 0 HB THR A 8 9.520 5.762 -7.012 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.971 5.916 -4.174 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.114 7.476 -6.239 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.613 8.204 -6.860 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.890 8.096 -5.106 1.00 0.00 H new ATOM 137 N LEU A 9 6.415 4.615 -4.969 1.00 0.00 N ATOM 138 CA LEU A 9 5.720 3.333 -4.999 1.00 0.00 C ATOM 139 C LEU A 9 4.227 3.518 -4.746 1.00 0.00 C ATOM 140 O LEU A 9 3.513 2.555 -4.484 1.00 0.00 O ATOM 141 CB LEU A 9 6.304 2.364 -3.962 1.00 0.00 C ATOM 142 CG LEU A 9 7.657 1.728 -4.313 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.620 1.104 -5.701 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.778 2.750 -4.216 1.00 0.00 C ATOM 0 H LEU A 9 6.240 5.169 -4.131 1.00 0.00 H new ATOM 0 HA LEU A 9 5.860 2.908 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.411 2.897 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.582 1.564 -3.796 1.00 0.00 H new ATOM 0 HG LEU A 9 7.853 0.937 -3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.590 0.660 -5.926 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.851 0.332 -5.732 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.392 1.873 -6.440 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.726 2.275 -4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.585 3.568 -4.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.828 3.140 -3.199 1.00 0.00 H new ATOM 156 N LEU A 10 3.773 4.765 -4.803 1.00 0.00 N ATOM 157 CA LEU A 10 2.363 5.090 -4.597 1.00 0.00 C ATOM 158 C LEU A 10 1.458 4.113 -5.338 1.00 0.00 C ATOM 159 O LEU A 10 0.691 3.372 -4.725 1.00 0.00 O ATOM 160 CB LEU A 10 2.073 6.516 -5.071 1.00 0.00 C ATOM 161 CG LEU A 10 2.810 7.623 -4.314 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.293 7.622 -4.659 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.194 8.979 -4.623 1.00 0.00 C ATOM 0 H LEU A 10 4.365 5.574 -4.992 1.00 0.00 H new ATOM 0 HA LEU A 10 2.156 5.012 -3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.330 6.589 -6.128 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.001 6.696 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 10 2.709 7.430 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.795 8.418 -4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.729 6.661 -4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.418 7.787 -5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.730 9.755 -4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.263 9.175 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.147 8.980 -4.321 1.00 0.00 H new ATOM 175 N SER A 11 1.544 4.125 -6.662 1.00 0.00 N ATOM 176 CA SER A 11 0.742 3.232 -7.489 1.00 0.00 C ATOM 177 C SER A 11 1.445 1.890 -7.645 1.00 0.00 C ATOM 178 O SER A 11 1.086 1.081 -8.501 1.00 0.00 O ATOM 179 CB SER A 11 0.492 3.858 -8.863 1.00 0.00 C ATOM 180 OG SER A 11 -0.198 5.090 -8.746 1.00 0.00 O ATOM 0 H SER A 11 2.162 4.744 -7.187 1.00 0.00 H new ATOM 0 HA SER A 11 -0.219 3.073 -6.999 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.443 4.017 -9.372 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.088 3.170 -9.479 1.00 0.00 H new ATOM 0 HG SER A 11 -0.343 5.469 -9.638 1.00 0.00 H new ATOM 186 N ARG A 12 2.448 1.665 -6.803 1.00 0.00 N ATOM 187 CA ARG A 12 3.222 0.431 -6.836 1.00 0.00 C ATOM 188 C ARG A 12 3.271 -0.224 -5.459 1.00 0.00 C ATOM 189 O ARG A 12 4.012 -1.184 -5.244 1.00 0.00 O ATOM 190 CB ARG A 12 4.645 0.725 -7.314 1.00 0.00 C ATOM 191 CG ARG A 12 4.710 1.403 -8.672 1.00 0.00 C ATOM 192 CD ARG A 12 6.122 1.869 -8.990 1.00 0.00 C ATOM 193 NE ARG A 12 6.200 2.539 -10.286 1.00 0.00 N ATOM 194 CZ ARG A 12 7.307 3.103 -10.759 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.426 3.078 -10.047 1.00 0.00 N ATOM 196 NH2 ARG A 12 7.296 3.693 -11.947 1.00 0.00 N ATOM 0 H ARG A 12 2.745 2.326 -6.085 1.00 0.00 H new ATOM 0 HA ARG A 12 2.735 -0.257 -7.527 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.141 1.358 -6.579 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.203 -0.210 -7.358 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.371 0.711 -9.443 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.031 2.256 -8.688 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.463 2.549 -8.210 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.796 1.013 -8.984 1.00 0.00 H new ATOM 0 HE ARG A 12 5.358 2.576 -10.860 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.439 2.625 -9.133 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.273 3.512 -10.413 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.438 3.714 -12.498 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.146 4.126 -12.309 1.00 0.00 H new ATOM 210 N VAL A 13 2.475 0.297 -4.534 1.00 0.00 N ATOM 211 CA VAL A 13 2.436 -0.230 -3.176 1.00 0.00 C ATOM 212 C VAL A 13 1.109 -0.917 -2.888 1.00 0.00 C ATOM 213 O VAL A 13 0.947 -1.584 -1.865 1.00 0.00 O ATOM 214 CB VAL A 13 2.668 0.888 -2.140 1.00 0.00 C ATOM 215 CG1 VAL A 13 1.522 1.881 -2.167 1.00 0.00 C ATOM 216 CG2 VAL A 13 2.843 0.310 -0.749 1.00 0.00 C ATOM 0 H VAL A 13 1.848 1.084 -4.699 1.00 0.00 H new ATOM 0 HA VAL A 13 3.238 -0.964 -3.094 1.00 0.00 H new ATOM 0 HB VAL A 13 3.586 1.412 -2.404 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.701 2.664 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.450 2.327 -3.159 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.590 1.367 -1.931 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.005 1.119 -0.037 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.947 -0.245 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.703 -0.360 -0.739 1.00 0.00 H new ATOM 226 N ASN A 14 0.172 -0.758 -3.807 1.00 0.00 N ATOM 227 CA ASN A 14 -1.156 -1.345 -3.661 1.00 0.00 C ATOM 228 C ASN A 14 -1.780 -0.933 -2.332 1.00 0.00 C ATOM 229 O ASN A 14 -2.749 -1.537 -1.872 1.00 0.00 O ATOM 230 CB ASN A 14 -1.081 -2.872 -3.755 1.00 0.00 C ATOM 231 CG ASN A 14 -0.764 -3.361 -5.158 1.00 0.00 C ATOM 232 OD1 ASN A 14 -0.004 -2.572 -5.909 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 -1.199 -4.439 -5.562 1.00 0.00 N flip ATOM 0 H ASN A 14 0.304 -0.226 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.784 -0.975 -4.472 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.318 -3.237 -3.067 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.031 -3.298 -3.433 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.780 -5.015 -4.953 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.979 -4.756 -6.506 1.00 0.00 H new ATOM 240 N ARG A 15 -1.214 0.108 -1.726 1.00 0.00 N ATOM 241 CA ARG A 15 -1.691 0.618 -0.447 1.00 0.00 C ATOM 242 C ARG A 15 -1.679 -0.476 0.618 1.00 0.00 C ATOM 243 O ARG A 15 -1.182 -1.578 0.383 1.00 0.00 O ATOM 244 CB ARG A 15 -3.102 1.194 -0.592 1.00 0.00 C ATOM 245 CG ARG A 15 -3.191 2.344 -1.582 1.00 0.00 C ATOM 246 CD ARG A 15 -4.602 2.904 -1.662 1.00 0.00 C ATOM 247 NE ARG A 15 -5.059 3.421 -0.375 1.00 0.00 N ATOM 248 CZ ARG A 15 -6.187 4.106 -0.213 1.00 0.00 C ATOM 249 NH1 ARG A 15 -6.971 4.355 -1.254 1.00 0.00 N ATOM 250 NH2 ARG A 15 -6.532 4.542 0.990 1.00 0.00 N ATOM 0 H ARG A 15 -0.417 0.618 -2.106 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.016 1.413 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.779 0.400 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.447 1.538 0.383 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.501 3.134 -1.286 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.878 2.001 -2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.634 3.701 -2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.283 2.124 -2.002 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.480 3.247 0.446 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.709 4.021 -2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.836 4.881 -1.127 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.932 4.352 1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.398 5.067 1.113 1.00 0.00 H new ATOM 264 N HIS A 16 -2.224 -0.161 1.790 1.00 0.00 N ATOM 265 CA HIS A 16 -2.278 -1.114 2.894 1.00 0.00 C ATOM 266 C HIS A 16 -0.879 -1.591 3.275 1.00 0.00 C ATOM 267 O HIS A 16 0.121 -1.070 2.780 1.00 0.00 O ATOM 268 CB HIS A 16 -3.156 -2.311 2.525 1.00 0.00 C ATOM 269 CG HIS A 16 -4.574 -1.943 2.219 1.00 0.00 C ATOM 270 ND1 HIS A 16 -5.061 -1.821 0.934 1.00 0.00 N ATOM 271 CD2 HIS A 16 -5.616 -1.671 3.040 1.00 0.00 C ATOM 272 CE1 HIS A 16 -6.339 -1.490 0.978 1.00 0.00 C ATOM 273 NE2 HIS A 16 -6.699 -1.393 2.244 1.00 0.00 N ATOM 0 H HIS A 16 -2.635 0.749 2.000 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.714 -0.606 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.725 -2.814 1.659 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.145 -3.026 3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.598 -1.673 4.120 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.980 -1.327 0.124 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.632 -1.150 2.577 1.00 0.00 H new ATOM 282 N SER A 17 -0.816 -2.583 4.158 1.00 0.00 N ATOM 283 CA SER A 17 0.460 -3.130 4.603 1.00 0.00 C ATOM 284 C SER A 17 0.670 -4.539 4.058 1.00 0.00 C ATOM 285 O SER A 17 0.177 -5.513 4.627 1.00 0.00 O ATOM 286 CB SER A 17 0.528 -3.145 6.131 1.00 0.00 C ATOM 287 OG SER A 17 1.765 -3.671 6.582 1.00 0.00 O ATOM 0 H SER A 17 -1.634 -3.024 4.579 1.00 0.00 H new ATOM 0 HA SER A 17 1.254 -2.490 4.218 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.399 -2.133 6.514 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.292 -3.743 6.529 1.00 0.00 H new ATOM 0 HG SER A 17 1.784 -3.668 7.562 1.00 0.00 H new ATOM 293 N THR A 18 1.392 -4.633 2.941 1.00 0.00 N ATOM 294 CA THR A 18 1.678 -5.919 2.306 1.00 0.00 C ATOM 295 C THR A 18 0.412 -6.547 1.720 1.00 0.00 C ATOM 296 O THR A 18 0.482 -7.540 0.993 1.00 0.00 O ATOM 297 CB THR A 18 2.325 -6.907 3.298 1.00 0.00 C ATOM 298 OG1 THR A 18 3.386 -6.259 4.010 1.00 0.00 O ATOM 299 CG2 THR A 18 2.874 -8.128 2.574 1.00 0.00 C ATOM 0 H THR A 18 1.791 -3.829 2.456 1.00 0.00 H new ATOM 0 HA THR A 18 2.381 -5.719 1.497 1.00 0.00 H new ATOM 0 HB THR A 18 1.557 -7.234 3.999 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.791 -6.891 4.639 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.324 -8.808 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.063 -8.637 2.053 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.628 -7.814 1.852 1.00 0.00 H new ATOM 307 N ALA A 19 -0.742 -5.961 2.033 1.00 0.00 N ATOM 308 CA ALA A 19 -2.020 -6.463 1.539 1.00 0.00 C ATOM 309 C ALA A 19 -2.255 -7.907 1.975 1.00 0.00 C ATOM 310 O ALA A 19 -1.420 -8.502 2.657 1.00 0.00 O ATOM 311 CB ALA A 19 -2.085 -6.351 0.022 1.00 0.00 C ATOM 0 H ALA A 19 -0.817 -5.136 2.628 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.810 -5.849 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.045 -6.730 -0.330 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.978 -5.307 -0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.279 -6.937 -0.421 1.00 0.00 H new ATOM 317 N ILE A 20 -3.401 -8.458 1.579 1.00 0.00 N ATOM 318 CA ILE A 20 -3.760 -9.832 1.922 1.00 0.00 C ATOM 319 C ILE A 20 -3.945 -10.000 3.428 1.00 0.00 C ATOM 320 O ILE A 20 -3.088 -9.606 4.219 1.00 0.00 O ATOM 321 CB ILE A 20 -2.699 -10.837 1.426 1.00 0.00 C ATOM 322 CG1 ILE A 20 -2.480 -10.677 -0.080 1.00 0.00 C ATOM 323 CG2 ILE A 20 -3.123 -12.262 1.759 1.00 0.00 C ATOM 324 CD1 ILE A 20 -1.357 -11.533 -0.627 1.00 0.00 C ATOM 0 H ILE A 20 -4.100 -7.971 1.018 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.705 -10.041 1.421 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.757 -10.631 1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.404 -10.929 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.266 -9.631 -0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.365 -12.960 1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.234 -12.366 2.838 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.074 -12.481 1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.262 -11.366 -1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.422 -11.266 -0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.577 -12.584 -0.442 1.00 0.00 H new ATOM 336 N GLY A 21 -5.072 -10.589 3.817 1.00 0.00 N ATOM 337 CA GLY A 21 -5.351 -10.800 5.226 1.00 0.00 C ATOM 338 C GLY A 21 -6.252 -9.726 5.805 1.00 0.00 C ATOM 339 O GLY A 21 -6.936 -9.016 5.069 1.00 0.00 O ATOM 0 H GLY A 21 -5.797 -10.924 3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.821 -11.775 5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.413 -10.821 5.780 1.00 0.00 H new ATOM 343 N ARG A 22 -6.252 -9.609 7.129 1.00 0.00 N ATOM 344 CA ARG A 22 -7.075 -8.615 7.809 1.00 0.00 C ATOM 345 C ARG A 22 -6.516 -7.209 7.605 1.00 0.00 C ATOM 346 O ARG A 22 -5.649 -6.792 8.402 1.00 0.00 O ATOM 347 CB ARG A 22 -7.174 -8.937 9.303 1.00 0.00 C ATOM 348 CG ARG A 22 -5.837 -9.265 9.952 1.00 0.00 C ATOM 349 CD ARG A 22 -5.996 -9.568 11.432 1.00 0.00 C ATOM 350 NE ARG A 22 -6.878 -10.709 11.666 1.00 0.00 N ATOM 351 CZ ARG A 22 -7.264 -11.107 12.875 1.00 0.00 C ATOM 352 NH1 ARG A 22 -6.848 -10.459 13.955 1.00 0.00 N ATOM 353 NH2 ARG A 22 -8.068 -12.153 13.003 1.00 0.00 N ATOM 354 OXT ARG A 22 -6.951 -6.534 6.649 1.00 0.00 O ATOM 0 H ARG A 22 -5.691 -10.190 7.752 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.074 -8.649 7.375 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.619 -8.086 9.819 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.850 -9.781 9.439 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.388 -10.122 9.450 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.153 -8.426 9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.018 -9.771 11.868 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.396 -8.691 11.941 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.217 -11.230 10.857 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.230 -9.653 13.860 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.146 -10.767 14.881 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.391 -12.653 12.174 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.364 -12.458 13.930 1.00 0.00 H new TER 368 ARG A 22