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 Set 1.1: A 16 HIS : no HD1:sc= -0.226 X(o=-0.36,f=-0.056) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.131 USER MOD Set 2.1: A 4 THR OG1 : rot -55:sc= 0.256 USER MOD Set 2.2: A 7 TYR OH : rot 26:sc= 0.172 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.18 F(o=-4!,f=-1.2) USER MOD Single : A 8 THR OG1 : rot -78:sc= 0.248 USER MOD Single : A 11 SER OG : rot -24:sc= 0.393 USER MOD Single : A 14 ASN : amide:sc= -0.969 X(o=-0.97,f=-0.81) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0348 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.367 1.343 11.719 1.00 0.00 C HETATM 2 O ACE A 0 2.211 1.087 11.379 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.987 0.668 12.912 1.00 0.00 C HETATM 0 H1 ACE A 0 4.871 0.113 12.598 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.273 1.420 13.648 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.267 -0.019 13.356 1.00 0.00 H new ATOM 7 N MET A 1 4.136 2.213 11.073 1.00 0.00 N ATOM 8 CA MET A 1 3.655 2.935 9.900 1.00 0.00 C ATOM 9 C MET A 1 4.044 2.211 8.617 1.00 0.00 C ATOM 10 O MET A 1 5.202 2.251 8.202 1.00 0.00 O ATOM 11 CB MET A 1 4.230 4.354 9.871 1.00 0.00 C ATOM 12 CG MET A 1 3.949 5.161 11.126 1.00 0.00 C ATOM 13 SD MET A 1 2.185 5.368 11.441 1.00 0.00 S ATOM 14 CE MET A 1 2.222 6.342 12.943 1.00 0.00 C ATOM 0 H MET A 1 5.095 2.435 11.341 1.00 0.00 H new ATOM 0 HA MET A 1 2.568 2.984 9.964 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.308 4.295 9.724 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.819 4.884 9.011 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.411 4.668 11.981 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.415 6.142 11.034 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.202 6.553 13.265 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.742 5.787 13.724 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.744 7.280 12.755 1.00 0.00 H new ATOM 24 N ASN A 2 3.078 1.546 7.989 1.00 0.00 N ATOM 25 CA ASN A 2 3.349 0.835 6.746 1.00 0.00 C ATOM 26 C ASN A 2 3.040 1.709 5.545 1.00 0.00 C ATOM 27 O ASN A 2 1.904 2.135 5.337 1.00 0.00 O ATOM 28 CB ASN A 2 2.549 -0.465 6.650 1.00 0.00 C ATOM 29 CG ASN A 2 2.483 -1.007 5.225 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.484 -0.679 4.402 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 1.540 -1.710 4.865 1.00 0.00 N flip ATOM 0 H ASN A 2 2.114 1.485 8.316 1.00 0.00 H new ATOM 0 HA ASN A 2 4.410 0.586 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.001 -1.215 7.300 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.537 -0.293 7.017 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.794 -1.939 5.522 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.504 -2.064 3.909 1.00 0.00 H new ATOM 38 N TRP A 3 4.070 1.966 4.762 1.00 0.00 N ATOM 39 CA TRP A 3 3.950 2.763 3.562 1.00 0.00 C ATOM 40 C TRP A 3 5.204 2.624 2.725 1.00 0.00 C ATOM 41 O TRP A 3 5.195 1.926 1.712 1.00 0.00 O ATOM 42 CB TRP A 3 3.662 4.229 3.898 1.00 0.00 C ATOM 43 CG TRP A 3 4.570 4.832 4.924 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.520 4.662 6.273 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.658 5.717 4.674 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.503 5.405 6.880 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.218 6.061 5.914 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.205 6.249 3.513 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.302 6.923 6.024 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.286 7.104 3.617 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.824 7.437 4.867 1.00 0.00 C ATOM 0 H TRP A 3 5.015 1.626 4.943 1.00 0.00 H new ATOM 0 HA TRP A 3 3.104 2.396 2.981 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.732 4.817 2.983 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.634 4.310 4.251 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.810 4.034 6.791 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.672 5.459 7.884 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.793 5.999 2.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.718 7.179 6.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.722 7.521 2.722 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.666 8.111 4.919 1.00 0.00 H new ATOM 62 N THR A 4 6.287 3.241 3.189 1.00 0.00 N ATOM 63 CA THR A 4 7.558 3.219 2.497 1.00 0.00 C ATOM 64 C THR A 4 7.368 3.102 0.985 1.00 0.00 C ATOM 65 O THR A 4 8.216 2.555 0.278 1.00 0.00 O ATOM 66 CB THR A 4 8.443 2.068 3.009 1.00 0.00 C ATOM 67 OG1 THR A 4 9.793 2.301 2.617 1.00 0.00 O ATOM 68 CG2 THR A 4 7.971 0.719 2.480 1.00 0.00 C ATOM 0 H THR A 4 6.301 3.771 4.060 1.00 0.00 H new ATOM 0 HA THR A 4 8.058 4.165 2.706 1.00 0.00 H new ATOM 0 HB THR A 4 8.371 2.038 4.096 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.835 2.421 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.620 -0.069 2.863 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.947 0.538 2.808 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.008 0.722 1.391 1.00 0.00 H new ATOM 76 N GLY A 5 6.257 3.648 0.493 1.00 0.00 N ATOM 77 CA GLY A 5 5.954 3.565 -0.918 1.00 0.00 C ATOM 78 C GLY A 5 4.884 4.548 -1.359 1.00 0.00 C ATOM 79 O GLY A 5 4.107 4.257 -2.265 1.00 0.00 O ATOM 0 H GLY A 5 5.564 4.146 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.864 3.748 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.627 2.552 -1.154 1.00 0.00 H new ATOM 83 N LEU A 6 4.831 5.707 -0.710 1.00 0.00 N ATOM 84 CA LEU A 6 3.844 6.734 -1.053 1.00 0.00 C ATOM 85 C LEU A 6 4.497 7.986 -1.632 1.00 0.00 C ATOM 86 O LEU A 6 3.902 9.064 -1.637 1.00 0.00 O ATOM 87 CB LEU A 6 3.038 7.109 0.179 1.00 0.00 C ATOM 88 CG LEU A 6 3.856 7.260 1.464 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.722 8.511 1.422 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.949 7.285 2.679 1.00 0.00 C ATOM 0 H LEU A 6 5.456 5.961 0.055 1.00 0.00 H new ATOM 0 HA LEU A 6 3.189 6.314 -1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.519 8.047 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.273 6.349 0.340 1.00 0.00 H new ATOM 0 HG LEU A 6 4.515 6.395 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.291 8.591 2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.409 8.450 0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.087 9.390 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.552 7.393 3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.259 8.125 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.383 6.355 2.730 1.00 0.00 H new ATOM 102 N TYR A 7 5.713 7.831 -2.121 1.00 0.00 N ATOM 103 CA TYR A 7 6.461 8.939 -2.703 1.00 0.00 C ATOM 104 C TYR A 7 6.946 8.597 -4.107 1.00 0.00 C ATOM 105 O TYR A 7 6.932 9.440 -5.003 1.00 0.00 O ATOM 106 CB TYR A 7 7.652 9.306 -1.815 1.00 0.00 C ATOM 107 CG TYR A 7 8.426 8.106 -1.339 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.793 7.126 -0.603 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.774 7.940 -1.634 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.456 6.017 -0.170 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.460 6.821 -1.197 1.00 0.00 C ATOM 112 CZ TYR A 7 9.794 5.859 -0.464 1.00 0.00 C ATOM 113 OH TYR A 7 10.466 4.740 -0.029 1.00 0.00 O ATOM 0 H TYR A 7 6.211 6.941 -2.128 1.00 0.00 H new ATOM 0 HA TYR A 7 5.790 9.795 -2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.320 9.966 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.294 9.866 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.746 7.240 -0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.291 8.693 -2.210 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.935 5.264 0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.508 6.701 -1.427 1.00 0.00 H new ATOM 0 HH TYR A 7 9.832 4.002 0.089 1.00 0.00 H new ATOM 123 N THR A 8 7.376 7.352 -4.290 1.00 0.00 N ATOM 124 CA THR A 8 7.867 6.893 -5.584 1.00 0.00 C ATOM 125 C THR A 8 7.427 5.464 -5.864 1.00 0.00 C ATOM 126 O THR A 8 7.902 4.830 -6.805 1.00 0.00 O ATOM 127 CB THR A 8 9.403 6.958 -5.656 1.00 0.00 C ATOM 128 OG1 THR A 8 9.972 6.149 -4.620 1.00 0.00 O ATOM 129 CG2 THR A 8 9.895 8.391 -5.516 1.00 0.00 C ATOM 0 H THR A 8 7.394 6.643 -3.557 1.00 0.00 H new ATOM 0 HA THR A 8 7.442 7.559 -6.335 1.00 0.00 H new ATOM 0 HB THR A 8 9.716 6.580 -6.629 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.930 6.631 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.984 8.409 -5.570 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.481 8.998 -6.321 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.573 8.794 -4.556 1.00 0.00 H new ATOM 137 N LEU A 9 6.513 4.965 -5.043 1.00 0.00 N ATOM 138 CA LEU A 9 6.013 3.604 -5.195 1.00 0.00 C ATOM 139 C LEU A 9 4.516 3.534 -4.915 1.00 0.00 C ATOM 140 O LEU A 9 3.963 2.456 -4.710 1.00 0.00 O ATOM 141 CB LEU A 9 6.768 2.658 -4.264 1.00 0.00 C ATOM 142 CG LEU A 9 8.277 2.594 -4.497 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.952 1.819 -3.382 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.585 1.963 -5.847 1.00 0.00 C ATOM 0 H LEU A 9 6.102 5.481 -4.265 1.00 0.00 H new ATOM 0 HA LEU A 9 6.179 3.296 -6.227 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.587 2.964 -3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.355 1.655 -4.376 1.00 0.00 H new ATOM 0 HG LEU A 9 8.668 3.611 -4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.026 1.783 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.761 2.312 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.555 0.804 -3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.664 1.927 -5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.180 0.951 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.131 2.558 -6.639 1.00 0.00 H new ATOM 156 N LEU A 10 3.874 4.697 -4.897 1.00 0.00 N ATOM 157 CA LEU A 10 2.437 4.795 -4.655 1.00 0.00 C ATOM 158 C LEU A 10 1.675 3.708 -5.407 1.00 0.00 C ATOM 159 O LEU A 10 1.160 2.767 -4.803 1.00 0.00 O ATOM 160 CB LEU A 10 1.925 6.175 -5.074 1.00 0.00 C ATOM 161 CG LEU A 10 2.493 7.353 -4.276 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.961 7.581 -4.607 1.00 0.00 C ATOM 163 CD2 LEU A 10 1.685 8.614 -4.542 1.00 0.00 C ATOM 0 H LEU A 10 4.332 5.596 -5.049 1.00 0.00 H new ATOM 0 HA LEU A 10 2.265 4.655 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.157 6.326 -6.128 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.839 6.185 -4.982 1.00 0.00 H new ATOM 0 HG LEU A 10 2.420 7.109 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.338 8.423 -4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.533 6.686 -4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.065 7.798 -5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.102 9.441 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.724 8.854 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.649 8.452 -4.245 1.00 0.00 H new ATOM 175 N SER A 11 1.607 3.845 -6.727 1.00 0.00 N ATOM 176 CA SER A 11 0.915 2.869 -7.561 1.00 0.00 C ATOM 177 C SER A 11 1.667 1.542 -7.562 1.00 0.00 C ATOM 178 O SER A 11 1.174 0.535 -8.071 1.00 0.00 O ATOM 179 CB SER A 11 0.775 3.394 -8.991 1.00 0.00 C ATOM 180 OG SER A 11 0.104 2.456 -9.816 1.00 0.00 O ATOM 0 H SER A 11 2.022 4.622 -7.242 1.00 0.00 H new ATOM 0 HA SER A 11 -0.081 2.707 -7.148 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.225 4.335 -8.984 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.762 3.604 -9.403 1.00 0.00 H new ATOM 0 HG SER A 11 0.212 1.556 -9.443 1.00 0.00 H new ATOM 186 N ARG A 12 2.864 1.557 -6.987 1.00 0.00 N ATOM 187 CA ARG A 12 3.700 0.367 -6.909 1.00 0.00 C ATOM 188 C ARG A 12 3.605 -0.270 -5.527 1.00 0.00 C ATOM 189 O ARG A 12 4.365 -1.178 -5.192 1.00 0.00 O ATOM 190 CB ARG A 12 5.153 0.733 -7.216 1.00 0.00 C ATOM 191 CG ARG A 12 5.348 1.353 -8.591 1.00 0.00 C ATOM 192 CD ARG A 12 6.777 1.834 -8.790 1.00 0.00 C ATOM 193 NE ARG A 12 7.737 0.736 -8.737 1.00 0.00 N ATOM 194 CZ ARG A 12 9.027 0.868 -9.035 1.00 0.00 C ATOM 195 NH1 ARG A 12 9.508 2.047 -9.405 1.00 0.00 N ATOM 196 NH2 ARG A 12 9.835 -0.180 -8.964 1.00 0.00 N ATOM 0 H ARG A 12 3.279 2.388 -6.565 1.00 0.00 H new ATOM 0 HA ARG A 12 3.346 -0.354 -7.646 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.511 1.430 -6.458 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.768 -0.164 -7.140 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.099 0.621 -9.359 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.661 2.190 -8.714 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.858 2.340 -9.752 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.023 2.567 -8.022 1.00 0.00 H new ATOM 0 HE ARG A 12 7.400 -0.185 -8.456 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.889 2.855 -9.462 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.497 2.145 -9.633 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.468 -1.089 -8.681 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.824 -0.078 -9.193 1.00 0.00 H new ATOM 210 N VAL A 13 2.657 0.216 -4.735 1.00 0.00 N ATOM 211 CA VAL A 13 2.443 -0.276 -3.384 1.00 0.00 C ATOM 212 C VAL A 13 0.962 -0.247 -3.030 1.00 0.00 C ATOM 213 O VAL A 13 0.406 0.813 -2.745 1.00 0.00 O ATOM 214 CB VAL A 13 3.224 0.570 -2.358 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.863 0.173 -0.938 1.00 0.00 C ATOM 216 CG2 VAL A 13 4.719 0.438 -2.591 1.00 0.00 C ATOM 0 H VAL A 13 2.017 0.961 -5.012 1.00 0.00 H new ATOM 0 HA VAL A 13 2.805 -1.304 -3.348 1.00 0.00 H new ATOM 0 HB VAL A 13 2.944 1.615 -2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.428 0.785 -0.234 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.796 0.327 -0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.106 -0.878 -0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.256 1.041 -1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.013 -0.606 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.963 0.785 -3.595 1.00 0.00 H new ATOM 226 N ASN A 14 0.328 -1.414 -3.066 1.00 0.00 N ATOM 227 CA ASN A 14 -1.090 -1.527 -2.743 1.00 0.00 C ATOM 228 C ASN A 14 -1.413 -0.779 -1.453 1.00 0.00 C ATOM 229 O ASN A 14 -1.170 -1.279 -0.353 1.00 0.00 O ATOM 230 CB ASN A 14 -1.492 -2.999 -2.618 1.00 0.00 C ATOM 231 CG ASN A 14 -0.595 -3.770 -1.668 1.00 0.00 C ATOM 232 OD1 ASN A 14 -0.879 -3.879 -0.475 1.00 0.00 O ATOM 233 ND2 ASN A 14 0.497 -4.312 -2.196 1.00 0.00 N ATOM 0 H ASN A 14 0.774 -2.296 -3.316 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.662 -1.075 -3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.523 -3.062 -2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.459 -3.466 -3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.138 -4.843 -1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.694 -4.197 -3.190 1.00 0.00 H new ATOM 240 N ARG A 15 -1.955 0.425 -1.598 1.00 0.00 N ATOM 241 CA ARG A 15 -2.307 1.252 -0.451 1.00 0.00 C ATOM 242 C ARG A 15 -3.314 0.542 0.449 1.00 0.00 C ATOM 243 O ARG A 15 -3.288 0.698 1.670 1.00 0.00 O ATOM 244 CB ARG A 15 -2.877 2.592 -0.919 1.00 0.00 C ATOM 245 CG ARG A 15 -4.111 2.455 -1.796 1.00 0.00 C ATOM 246 CD ARG A 15 -4.606 3.808 -2.280 1.00 0.00 C ATOM 247 NE ARG A 15 -3.606 4.499 -3.089 1.00 0.00 N ATOM 248 CZ ARG A 15 -3.840 5.630 -3.747 1.00 0.00 C ATOM 249 NH1 ARG A 15 -5.039 6.197 -3.690 1.00 0.00 N ATOM 250 NH2 ARG A 15 -2.878 6.196 -4.462 1.00 0.00 N ATOM 0 H ARG A 15 -2.160 0.851 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.400 1.432 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.127 3.196 -0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.107 3.132 -1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.880 1.823 -2.654 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.902 1.956 -1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.516 3.673 -2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.868 4.426 -1.422 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.674 4.090 -3.153 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.782 5.765 -3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.217 7.065 -4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.955 5.764 -4.508 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.060 7.064 -4.966 1.00 0.00 H new ATOM 264 N HIS A 16 -4.199 -0.239 -0.163 1.00 0.00 N ATOM 265 CA HIS A 16 -5.216 -0.974 0.581 1.00 0.00 C ATOM 266 C HIS A 16 -4.783 -2.417 0.817 1.00 0.00 C ATOM 267 O HIS A 16 -3.728 -2.843 0.345 1.00 0.00 O ATOM 268 CB HIS A 16 -6.549 -0.942 -0.171 1.00 0.00 C ATOM 269 CG HIS A 16 -6.453 -1.429 -1.584 1.00 0.00 C ATOM 270 ND1 HIS A 16 -6.246 -0.587 -2.657 1.00 0.00 N ATOM 271 CD2 HIS A 16 -6.537 -2.678 -2.098 1.00 0.00 C ATOM 272 CE1 HIS A 16 -6.209 -1.297 -3.770 1.00 0.00 C ATOM 273 NE2 HIS A 16 -6.382 -2.568 -3.458 1.00 0.00 N ATOM 0 H HIS A 16 -4.232 -0.379 -1.173 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.342 -0.491 1.550 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.274 -1.553 0.366 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.931 0.079 -0.173 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.696 -3.590 -1.543 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.062 -0.905 -4.765 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.398 -3.343 -4.120 1.00 0.00 H new ATOM 282 N SER A 17 -5.607 -3.163 1.549 1.00 0.00 N ATOM 283 CA SER A 17 -5.318 -4.561 1.856 1.00 0.00 C ATOM 284 C SER A 17 -4.015 -4.693 2.639 1.00 0.00 C ATOM 285 O SER A 17 -2.926 -4.633 2.068 1.00 0.00 O ATOM 286 CB SER A 17 -5.243 -5.389 0.570 1.00 0.00 C ATOM 287 OG SER A 17 -6.473 -5.357 -0.131 1.00 0.00 O ATOM 0 H SER A 17 -6.484 -2.820 1.942 1.00 0.00 H new ATOM 0 HA SER A 17 -6.131 -4.942 2.475 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.448 -5.004 -0.068 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.986 -6.420 0.812 1.00 0.00 H new ATOM 0 HG SER A 17 -6.398 -5.892 -0.949 1.00 0.00 H new ATOM 293 N THR A 18 -4.136 -4.872 3.951 1.00 0.00 N ATOM 294 CA THR A 18 -2.969 -5.012 4.814 1.00 0.00 C ATOM 295 C THR A 18 -2.219 -6.307 4.523 1.00 0.00 C ATOM 296 O THR A 18 -0.994 -6.312 4.402 1.00 0.00 O ATOM 297 CB THR A 18 -3.365 -4.984 6.298 1.00 0.00 C ATOM 298 OG1 THR A 18 -4.332 -6.001 6.542 1.00 0.00 O ATOM 299 CG2 THR A 18 -3.934 -3.628 6.686 1.00 0.00 C ATOM 0 H THR A 18 -5.030 -4.923 4.439 1.00 0.00 H new ATOM 0 HA THR A 18 -2.317 -4.165 4.603 1.00 0.00 H new ATOM 0 HB THR A 18 -2.475 -5.162 6.902 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.587 -5.989 7.488 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.206 -3.636 7.741 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.185 -2.855 6.510 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.819 -3.419 6.085 1.00 0.00 H new ATOM 307 N ALA A 19 -2.965 -7.405 4.417 1.00 0.00 N ATOM 308 CA ALA A 19 -2.376 -8.712 4.140 1.00 0.00 C ATOM 309 C ALA A 19 -1.352 -9.092 5.203 1.00 0.00 C ATOM 310 O ALA A 19 -0.483 -9.933 4.970 1.00 0.00 O ATOM 311 CB ALA A 19 -1.736 -8.721 2.758 1.00 0.00 C ATOM 0 H ALA A 19 -3.980 -7.415 4.519 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.174 -9.454 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.301 -9.702 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.494 -8.506 2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.955 -7.962 2.714 1.00 0.00 H new ATOM 317 N ILE A 20 -1.464 -8.473 6.373 1.00 0.00 N ATOM 318 CA ILE A 20 -0.548 -8.746 7.475 1.00 0.00 C ATOM 319 C ILE A 20 -1.040 -9.916 8.319 1.00 0.00 C ATOM 320 O ILE A 20 -2.083 -9.830 8.970 1.00 0.00 O ATOM 321 CB ILE A 20 -0.371 -7.510 8.379 1.00 0.00 C ATOM 322 CG1 ILE A 20 0.098 -6.311 7.552 1.00 0.00 C ATOM 323 CG2 ILE A 20 0.616 -7.810 9.499 1.00 0.00 C ATOM 324 CD1 ILE A 20 0.168 -5.019 8.339 1.00 0.00 C ATOM 0 H ILE A 20 -2.181 -7.778 6.583 1.00 0.00 H new ATOM 0 HA ILE A 20 0.415 -9.001 7.032 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.333 -7.263 8.827 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.083 -6.529 7.139 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.579 -6.176 6.708 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.731 -6.928 10.129 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.243 -8.639 10.100 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.582 -8.078 9.071 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.508 -4.214 7.687 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.820 -4.777 8.730 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.867 -5.135 9.167 1.00 0.00 H new ATOM 336 N GLY A 21 -0.285 -11.011 8.303 1.00 0.00 N ATOM 337 CA GLY A 21 -0.661 -12.184 9.071 1.00 0.00 C ATOM 338 C GLY A 21 0.512 -13.110 9.324 1.00 0.00 C ATOM 339 O GLY A 21 0.789 -14.005 8.525 1.00 0.00 O ATOM 0 H GLY A 21 0.580 -11.106 7.772 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.085 -11.870 10.025 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.442 -12.728 8.539 1.00 0.00 H new ATOM 343 N ARG A 22 1.203 -12.896 10.439 1.00 0.00 N ATOM 344 CA ARG A 22 2.352 -13.719 10.797 1.00 0.00 C ATOM 345 C ARG A 22 1.910 -15.115 11.223 1.00 0.00 C ATOM 346 O ARG A 22 1.867 -16.011 10.355 1.00 0.00 O ATOM 347 CB ARG A 22 3.151 -13.056 11.921 1.00 0.00 C ATOM 348 CG ARG A 22 4.411 -13.817 12.305 1.00 0.00 C ATOM 349 CD ARG A 22 5.163 -13.120 13.427 1.00 0.00 C ATOM 350 NE ARG A 22 4.356 -13.005 14.638 1.00 0.00 N ATOM 351 CZ ARG A 22 4.805 -12.484 15.777 1.00 0.00 C ATOM 352 NH1 ARG A 22 6.049 -12.030 15.858 1.00 0.00 N ATOM 353 NH2 ARG A 22 4.009 -12.414 16.834 1.00 0.00 N ATOM 354 OXT ARG A 22 1.611 -15.300 12.421 1.00 0.00 O ATOM 0 H ARG A 22 0.987 -12.159 11.110 1.00 0.00 H new ATOM 0 HA ARG A 22 2.988 -13.813 9.917 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.426 -12.047 11.613 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.514 -12.959 12.800 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.146 -14.828 12.616 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.060 -13.911 11.434 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.075 -13.673 13.650 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.466 -12.126 13.098 1.00 0.00 H new ATOM 0 HE ARG A 22 3.394 -13.343 14.609 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.664 -12.080 15.046 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.390 -11.631 16.732 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.051 -12.760 16.775 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.354 -12.014 17.707 1.00 0.00 H new TER 368 ARG A 22