USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 : amide:sc= -1.98! K(o=-2!,f=-1.1) USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000948 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 -41:sc= 0.915 USER MOD Single : A 14 ASN : amide:sc= -0.086 X(o=-0.086,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0824 X(o=-0.082,f=-0.32) USER MOD Single : A 17 SER OG : rot 21:sc= -0.37 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.996 2.545 9.067 1.00 0.00 C HETATM 2 O ACE A 0 1.672 3.543 8.421 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.962 1.722 9.787 1.00 0.00 C HETATM 0 H1 ACE A 0 0.976 0.702 9.402 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.185 1.710 10.854 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.025 2.157 9.627 1.00 0.00 H new ATOM 7 N MET A 1 3.254 2.130 9.175 1.00 0.00 N ATOM 8 CA MET A 1 4.352 2.839 8.526 1.00 0.00 C ATOM 9 C MET A 1 4.715 2.185 7.196 1.00 0.00 C ATOM 10 O MET A 1 5.831 2.346 6.701 1.00 0.00 O ATOM 11 CB MET A 1 5.579 2.873 9.439 1.00 0.00 C ATOM 12 CG MET A 1 5.468 3.874 10.578 1.00 0.00 C ATOM 13 SD MET A 1 4.118 3.496 11.711 1.00 0.00 S ATOM 14 CE MET A 1 4.292 4.823 12.901 1.00 0.00 C ATOM 0 H MET A 1 3.539 1.307 9.706 1.00 0.00 H new ATOM 0 HA MET A 1 4.023 3.860 8.332 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.738 1.878 9.856 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.459 3.113 8.841 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.407 3.893 11.132 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.321 4.872 10.165 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.524 4.726 13.669 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.277 4.769 13.364 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.180 5.782 12.395 1.00 0.00 H new ATOM 24 N ASN A 2 3.766 1.456 6.618 1.00 0.00 N ATOM 25 CA ASN A 2 3.997 0.784 5.343 1.00 0.00 C ATOM 26 C ASN A 2 4.064 1.792 4.203 1.00 0.00 C ATOM 27 O ASN A 2 4.308 1.421 3.056 1.00 0.00 O ATOM 28 CB ASN A 2 2.891 -0.237 5.059 1.00 0.00 C ATOM 29 CG ASN A 2 3.222 -1.130 3.876 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.692 -2.255 4.047 1.00 0.00 O ATOM 31 ND2 ASN A 2 2.992 -0.627 2.665 1.00 0.00 N ATOM 0 H ASN A 2 2.834 1.315 7.009 1.00 0.00 H new ATOM 0 HA ASN A 2 4.952 0.264 5.412 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.733 -0.854 5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.956 0.288 4.865 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.207 -1.179 1.834 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.601 0.310 2.568 1.00 0.00 H new ATOM 38 N TRP A 3 3.856 3.068 4.521 1.00 0.00 N ATOM 39 CA TRP A 3 3.890 4.113 3.506 1.00 0.00 C ATOM 40 C TRP A 3 5.098 3.956 2.610 1.00 0.00 C ATOM 41 O TRP A 3 5.077 4.398 1.465 1.00 0.00 O ATOM 42 CB TRP A 3 3.939 5.496 4.133 1.00 0.00 C ATOM 43 CG TRP A 3 5.116 5.693 5.029 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.161 5.484 6.368 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.419 6.131 4.646 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.410 5.791 6.855 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.201 6.190 5.810 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.996 6.485 3.431 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.531 6.593 5.790 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.318 6.882 3.408 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.074 6.936 4.583 1.00 0.00 C ATOM 0 H TRP A 3 3.664 3.399 5.466 1.00 0.00 H new ATOM 0 HA TRP A 3 2.976 4.012 2.921 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.963 6.246 3.342 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.025 5.662 4.703 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.335 5.128 6.966 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.699 5.732 7.831 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.418 6.450 2.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.116 6.634 6.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.775 7.155 2.468 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.105 7.254 4.536 1.00 0.00 H new ATOM 62 N THR A 4 6.149 3.337 3.155 1.00 0.00 N ATOM 63 CA THR A 4 7.387 3.126 2.419 1.00 0.00 C ATOM 64 C THR A 4 7.101 2.923 0.937 1.00 0.00 C ATOM 65 O THR A 4 6.934 1.796 0.470 1.00 0.00 O ATOM 66 CB THR A 4 8.172 1.915 2.956 1.00 0.00 C ATOM 67 OG1 THR A 4 8.338 2.028 4.374 1.00 0.00 O ATOM 68 CG2 THR A 4 9.535 1.815 2.289 1.00 0.00 C ATOM 0 H THR A 4 6.161 2.974 4.108 1.00 0.00 H new ATOM 0 HA THR A 4 7.996 4.019 2.556 1.00 0.00 H new ATOM 0 HB THR A 4 7.605 1.013 2.727 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.837 1.253 4.708 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.071 0.952 2.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.406 1.700 1.213 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.106 2.721 2.491 1.00 0.00 H new ATOM 76 N GLY A 5 7.041 4.029 0.211 1.00 0.00 N ATOM 77 CA GLY A 5 6.744 3.978 -1.202 1.00 0.00 C ATOM 78 C GLY A 5 5.859 5.135 -1.635 1.00 0.00 C ATOM 79 O GLY A 5 5.493 5.240 -2.799 1.00 0.00 O ATOM 0 H GLY A 5 7.194 4.967 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.674 4.000 -1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.250 3.035 -1.436 1.00 0.00 H new ATOM 83 N LEU A 6 5.521 6.010 -0.692 1.00 0.00 N ATOM 84 CA LEU A 6 4.662 7.159 -0.976 1.00 0.00 C ATOM 85 C LEU A 6 5.411 8.268 -1.708 1.00 0.00 C ATOM 86 O LEU A 6 4.962 9.415 -1.751 1.00 0.00 O ATOM 87 CB LEU A 6 4.064 7.686 0.329 1.00 0.00 C ATOM 88 CG LEU A 6 4.895 8.721 1.122 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.466 8.735 2.580 1.00 0.00 C ATOM 90 CD2 LEU A 6 6.389 8.442 1.035 1.00 0.00 C ATOM 0 H LEU A 6 5.829 5.946 0.278 1.00 0.00 H new ATOM 0 HA LEU A 6 3.862 6.826 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.097 8.134 0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.875 6.834 0.982 1.00 0.00 H new ATOM 0 HG LEU A 6 4.708 9.696 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.059 9.468 3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.411 9.000 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.620 7.747 3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.933 9.194 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.599 7.453 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.706 8.479 -0.007 1.00 0.00 H new ATOM 102 N TYR A 7 6.543 7.914 -2.290 1.00 0.00 N ATOM 103 CA TYR A 7 7.366 8.871 -3.012 1.00 0.00 C ATOM 104 C TYR A 7 7.710 8.374 -4.415 1.00 0.00 C ATOM 105 O TYR A 7 7.837 9.168 -5.348 1.00 0.00 O ATOM 106 CB TYR A 7 8.646 9.164 -2.230 1.00 0.00 C ATOM 107 CG TYR A 7 9.350 7.923 -1.744 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.695 7.026 -0.919 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.658 7.639 -2.115 1.00 0.00 C ATOM 110 CE1 TYR A 7 9.308 5.892 -0.476 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.289 6.493 -1.670 1.00 0.00 C ATOM 112 CZ TYR A 7 10.607 5.619 -0.848 1.00 0.00 C ATOM 113 OH TYR A 7 11.224 4.473 -0.401 1.00 0.00 O ATOM 0 H TYR A 7 6.916 6.965 -2.277 1.00 0.00 H new ATOM 0 HA TYR A 7 6.789 9.790 -3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.326 9.734 -2.862 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.403 9.794 -1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.677 7.228 -0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.189 8.323 -2.760 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.776 5.207 0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.307 6.283 -1.963 1.00 0.00 H new ATOM 0 HH TYR A 7 12.136 4.433 -0.757 1.00 0.00 H new ATOM 123 N THR A 8 7.860 7.059 -4.564 1.00 0.00 N ATOM 124 CA THR A 8 8.194 6.472 -5.860 1.00 0.00 C ATOM 125 C THR A 8 7.498 5.134 -6.068 1.00 0.00 C ATOM 126 O THR A 8 7.783 4.419 -7.029 1.00 0.00 O ATOM 127 CB THR A 8 9.712 6.260 -6.005 1.00 0.00 C ATOM 128 OG1 THR A 8 10.164 5.324 -5.020 1.00 0.00 O ATOM 129 CG2 THR A 8 10.466 7.573 -5.849 1.00 0.00 C ATOM 0 H THR A 8 7.756 6.383 -3.807 1.00 0.00 H new ATOM 0 HA THR A 8 7.849 7.179 -6.614 1.00 0.00 H new ATOM 0 HB THR A 8 9.909 5.869 -7.003 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.130 5.190 -5.115 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.536 7.393 -5.956 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.137 8.275 -6.616 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.266 7.993 -4.863 1.00 0.00 H new ATOM 137 N LEU A 9 6.582 4.804 -5.170 1.00 0.00 N ATOM 138 CA LEU A 9 5.849 3.544 -5.251 1.00 0.00 C ATOM 139 C LEU A 9 4.406 3.713 -4.788 1.00 0.00 C ATOM 140 O LEU A 9 3.734 2.738 -4.468 1.00 0.00 O ATOM 141 CB LEU A 9 6.541 2.471 -4.410 1.00 0.00 C ATOM 142 CG LEU A 9 7.972 2.136 -4.832 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.624 1.226 -3.807 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.989 1.487 -6.208 1.00 0.00 C ATOM 0 H LEU A 9 6.326 5.390 -4.375 1.00 0.00 H new ATOM 0 HA LEU A 9 5.839 3.232 -6.295 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.553 2.798 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.944 1.560 -4.450 1.00 0.00 H new ATOM 0 HG LEU A 9 8.541 3.064 -4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.642 0.996 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.647 1.726 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.052 0.302 -3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.017 1.257 -6.489 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.405 0.567 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.558 2.171 -6.938 1.00 0.00 H new ATOM 156 N LEU A 10 3.953 4.962 -4.739 1.00 0.00 N ATOM 157 CA LEU A 10 2.590 5.294 -4.327 1.00 0.00 C ATOM 158 C LEU A 10 1.576 4.328 -4.931 1.00 0.00 C ATOM 159 O LEU A 10 0.925 3.568 -4.215 1.00 0.00 O ATOM 160 CB LEU A 10 2.253 6.728 -4.742 1.00 0.00 C ATOM 161 CG LEU A 10 3.097 7.820 -4.074 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.535 7.785 -4.574 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.482 9.189 -4.319 1.00 0.00 C ATOM 0 H LEU A 10 4.520 5.774 -4.984 1.00 0.00 H new ATOM 0 HA LEU A 10 2.536 5.206 -3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.369 6.813 -5.823 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.203 6.916 -4.518 1.00 0.00 H new ATOM 0 HG LEU A 10 3.109 7.629 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.110 8.570 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.976 6.815 -4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.549 7.945 -5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.093 9.953 -3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.437 9.381 -5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.475 9.215 -3.903 1.00 0.00 H new ATOM 175 N SER A 11 1.445 4.365 -6.252 1.00 0.00 N ATOM 176 CA SER A 11 0.521 3.481 -6.954 1.00 0.00 C ATOM 177 C SER A 11 1.131 2.090 -7.086 1.00 0.00 C ATOM 178 O SER A 11 0.779 1.320 -7.980 1.00 0.00 O ATOM 179 CB SER A 11 0.191 4.046 -8.338 1.00 0.00 C ATOM 180 OG SER A 11 -0.752 3.231 -9.011 1.00 0.00 O ATOM 0 H SER A 11 1.967 4.997 -6.859 1.00 0.00 H new ATOM 0 HA SER A 11 -0.402 3.410 -6.379 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.204 5.057 -8.237 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.103 4.118 -8.931 1.00 0.00 H new ATOM 0 HG SER A 11 -0.536 2.287 -8.860 1.00 0.00 H new ATOM 186 N ARG A 12 2.046 1.780 -6.174 1.00 0.00 N ATOM 187 CA ARG A 12 2.737 0.498 -6.165 1.00 0.00 C ATOM 188 C ARG A 12 2.823 -0.061 -4.748 1.00 0.00 C ATOM 189 O ARG A 12 3.477 -1.076 -4.509 1.00 0.00 O ATOM 190 CB ARG A 12 4.145 0.666 -6.740 1.00 0.00 C ATOM 191 CG ARG A 12 4.165 1.191 -8.167 1.00 0.00 C ATOM 192 CD ARG A 12 5.574 1.559 -8.605 1.00 0.00 C ATOM 193 NE ARG A 12 5.607 2.072 -9.972 1.00 0.00 N ATOM 194 CZ ARG A 12 6.720 2.451 -10.591 1.00 0.00 C ATOM 195 NH1 ARG A 12 7.889 2.376 -9.968 1.00 0.00 N ATOM 196 NH2 ARG A 12 6.667 2.906 -11.836 1.00 0.00 N ATOM 0 H ARG A 12 2.328 2.409 -5.422 1.00 0.00 H new ATOM 0 HA ARG A 12 2.173 -0.203 -6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.709 1.348 -6.104 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.657 -0.296 -6.709 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.759 0.435 -8.840 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.519 2.066 -8.243 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.980 2.309 -7.927 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.217 0.682 -8.532 1.00 0.00 H new ATOM 0 HE ARG A 12 4.726 2.143 -10.480 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.935 2.027 -9.011 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.741 2.668 -10.446 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.771 2.965 -12.320 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.522 3.197 -12.310 1.00 0.00 H new ATOM 210 N VAL A 13 2.155 0.609 -3.815 1.00 0.00 N ATOM 211 CA VAL A 13 2.158 0.187 -2.419 1.00 0.00 C ATOM 212 C VAL A 13 1.164 -0.944 -2.191 1.00 0.00 C ATOM 213 O VAL A 13 1.092 -1.521 -1.105 1.00 0.00 O ATOM 214 CB VAL A 13 1.818 1.360 -1.474 1.00 0.00 C ATOM 215 CG1 VAL A 13 1.999 0.953 -0.022 1.00 0.00 C ATOM 216 CG2 VAL A 13 2.669 2.578 -1.795 1.00 0.00 C ATOM 0 H VAL A 13 1.604 1.447 -4.000 1.00 0.00 H new ATOM 0 HA VAL A 13 3.165 -0.165 -2.194 1.00 0.00 H new ATOM 0 HB VAL A 13 0.772 1.623 -1.629 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.754 1.795 0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.339 0.116 0.206 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.034 0.656 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.411 3.391 -1.116 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.723 2.327 -1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.484 2.891 -2.823 1.00 0.00 H new ATOM 226 N ASN A 14 0.417 -1.264 -3.233 1.00 0.00 N ATOM 227 CA ASN A 14 -0.586 -2.320 -3.167 1.00 0.00 C ATOM 228 C ASN A 14 -1.560 -2.075 -2.020 1.00 0.00 C ATOM 229 O ASN A 14 -1.344 -2.535 -0.898 1.00 0.00 O ATOM 230 CB ASN A 14 0.085 -3.687 -3.004 1.00 0.00 C ATOM 231 CG ASN A 14 1.018 -4.013 -4.153 1.00 0.00 C ATOM 232 OD1 ASN A 14 0.608 -4.607 -5.151 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.281 -3.627 -4.019 1.00 0.00 N ATOM 0 H ASN A 14 0.485 -0.806 -4.142 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.146 -2.311 -4.102 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.645 -3.705 -2.069 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.681 -4.459 -2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.955 -3.820 -4.760 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.578 -3.137 -3.175 1.00 0.00 H new ATOM 240 N ARG A 15 -2.632 -1.342 -2.307 1.00 0.00 N ATOM 241 CA ARG A 15 -3.638 -1.031 -1.300 1.00 0.00 C ATOM 242 C ARG A 15 -4.841 -1.962 -1.422 1.00 0.00 C ATOM 243 O ARG A 15 -5.164 -2.701 -0.491 1.00 0.00 O ATOM 244 CB ARG A 15 -4.090 0.425 -1.433 1.00 0.00 C ATOM 245 CG ARG A 15 -2.963 1.429 -1.262 1.00 0.00 C ATOM 246 CD ARG A 15 -3.462 2.858 -1.410 1.00 0.00 C ATOM 247 NE ARG A 15 -4.057 3.098 -2.721 1.00 0.00 N ATOM 248 CZ ARG A 15 -4.567 4.267 -3.097 1.00 0.00 C ATOM 249 NH1 ARG A 15 -4.554 5.299 -2.266 1.00 0.00 N ATOM 250 NH2 ARG A 15 -5.091 4.404 -4.308 1.00 0.00 N ATOM 0 H ARG A 15 -2.825 -0.953 -3.230 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.188 -1.177 -0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.547 0.567 -2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.861 0.627 -0.690 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.507 1.302 -0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.186 1.235 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.199 3.067 -0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.633 3.549 -1.256 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.083 2.325 -3.386 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.152 5.198 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.946 6.194 -2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.103 3.612 -4.951 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.482 5.301 -4.596 1.00 0.00 H new ATOM 264 N HIS A 16 -5.500 -1.919 -2.576 1.00 0.00 N ATOM 265 CA HIS A 16 -6.670 -2.756 -2.820 1.00 0.00 C ATOM 266 C HIS A 16 -6.260 -4.122 -3.363 1.00 0.00 C ATOM 267 O HIS A 16 -7.099 -4.886 -3.841 1.00 0.00 O ATOM 268 CB HIS A 16 -7.620 -2.066 -3.801 1.00 0.00 C ATOM 269 CG HIS A 16 -6.990 -1.747 -5.122 1.00 0.00 C ATOM 270 ND1 HIS A 16 -6.432 -0.518 -5.413 1.00 0.00 N ATOM 271 CD2 HIS A 16 -6.832 -2.502 -6.235 1.00 0.00 C ATOM 272 CE1 HIS A 16 -5.960 -0.533 -6.647 1.00 0.00 C ATOM 273 NE2 HIS A 16 -6.190 -1.725 -7.166 1.00 0.00 N ATOM 0 H HIS A 16 -5.244 -1.314 -3.356 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.184 -2.904 -1.871 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -8.486 -2.707 -3.966 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.987 -1.144 -3.351 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.152 -3.525 -6.366 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.470 0.290 -7.146 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.932 -2.021 -8.107 1.00 0.00 H new ATOM 282 N SER A 17 -4.968 -4.423 -3.284 1.00 0.00 N ATOM 283 CA SER A 17 -4.448 -5.697 -3.767 1.00 0.00 C ATOM 284 C SER A 17 -5.095 -6.865 -3.028 1.00 0.00 C ATOM 285 O SER A 17 -5.156 -6.874 -1.799 1.00 0.00 O ATOM 286 CB SER A 17 -2.929 -5.750 -3.596 1.00 0.00 C ATOM 287 OG SER A 17 -2.564 -5.610 -2.235 1.00 0.00 O ATOM 0 H SER A 17 -4.262 -3.802 -2.890 1.00 0.00 H new ATOM 0 HA SER A 17 -4.691 -5.781 -4.826 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.549 -6.696 -3.982 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.466 -4.957 -4.183 1.00 0.00 H new ATOM 0 HG SER A 17 -3.330 -5.833 -1.666 1.00 0.00 H new ATOM 293 N THR A 18 -5.576 -7.844 -3.789 1.00 0.00 N ATOM 294 CA THR A 18 -6.222 -9.021 -3.214 1.00 0.00 C ATOM 295 C THR A 18 -7.451 -8.631 -2.398 1.00 0.00 C ATOM 296 O THR A 18 -7.338 -8.220 -1.243 1.00 0.00 O ATOM 297 CB THR A 18 -5.253 -9.817 -2.319 1.00 0.00 C ATOM 298 OG1 THR A 18 -4.085 -10.183 -3.064 1.00 0.00 O ATOM 299 CG2 THR A 18 -5.922 -11.070 -1.773 1.00 0.00 C ATOM 0 H THR A 18 -5.531 -7.846 -4.808 1.00 0.00 H new ATOM 0 HA THR A 18 -6.529 -9.651 -4.049 1.00 0.00 H new ATOM 0 HB THR A 18 -4.967 -9.182 -1.481 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.474 -10.687 -2.487 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.217 -11.614 -1.144 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.793 -10.789 -1.182 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.235 -11.706 -2.601 1.00 0.00 H new ATOM 307 N ALA A 19 -8.625 -8.763 -3.009 1.00 0.00 N ATOM 308 CA ALA A 19 -9.876 -8.426 -2.341 1.00 0.00 C ATOM 309 C ALA A 19 -10.480 -9.647 -1.657 1.00 0.00 C ATOM 310 O ALA A 19 -10.147 -10.785 -1.988 1.00 0.00 O ATOM 311 CB ALA A 19 -10.862 -7.835 -3.337 1.00 0.00 C ATOM 0 H ALA A 19 -8.735 -9.101 -3.965 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.661 -7.682 -1.574 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.792 -7.588 -2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.438 -6.932 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.063 -8.561 -4.124 1.00 0.00 H new ATOM 317 N ILE A 20 -11.369 -9.402 -0.699 1.00 0.00 N ATOM 318 CA ILE A 20 -12.021 -10.481 0.034 1.00 0.00 C ATOM 319 C ILE A 20 -13.259 -10.976 -0.707 1.00 0.00 C ATOM 320 O ILE A 20 -14.086 -10.181 -1.153 1.00 0.00 O ATOM 321 CB ILE A 20 -12.427 -10.032 1.452 1.00 0.00 C ATOM 322 CG1 ILE A 20 -11.214 -9.480 2.208 1.00 0.00 C ATOM 323 CG2 ILE A 20 -13.057 -11.188 2.218 1.00 0.00 C ATOM 324 CD1 ILE A 20 -10.093 -10.483 2.387 1.00 0.00 C ATOM 0 H ILE A 20 -11.654 -8.465 -0.413 1.00 0.00 H new ATOM 0 HA ILE A 20 -11.299 -11.294 0.113 1.00 0.00 H new ATOM 0 HB ILE A 20 -13.167 -9.236 1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.829 -8.612 1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.537 -9.132 3.189 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.337 -10.853 3.217 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -13.945 -11.534 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.340 -12.005 2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.271 -10.017 2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.460 -11.342 2.949 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.741 -10.813 1.410 1.00 0.00 H new ATOM 336 N GLY A 21 -13.380 -12.294 -0.832 1.00 0.00 N ATOM 337 CA GLY A 21 -14.520 -12.873 -1.519 1.00 0.00 C ATOM 338 C GLY A 21 -14.279 -14.311 -1.932 1.00 0.00 C ATOM 339 O GLY A 21 -13.469 -15.012 -1.324 1.00 0.00 O ATOM 0 H GLY A 21 -12.709 -12.971 -0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -15.394 -12.827 -0.869 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -14.748 -12.278 -2.403 1.00 0.00 H new ATOM 343 N ARG A 22 -14.984 -14.754 -2.969 1.00 0.00 N ATOM 344 CA ARG A 22 -14.843 -16.118 -3.464 1.00 0.00 C ATOM 345 C ARG A 22 -13.901 -16.168 -4.663 1.00 0.00 C ATOM 346 O ARG A 22 -12.689 -16.382 -4.453 1.00 0.00 O ATOM 347 CB ARG A 22 -16.212 -16.687 -3.847 1.00 0.00 C ATOM 348 CG ARG A 22 -16.166 -18.135 -4.313 1.00 0.00 C ATOM 349 CD ARG A 22 -15.701 -19.065 -3.204 1.00 0.00 C ATOM 350 NE ARG A 22 -16.575 -19.002 -2.035 1.00 0.00 N ATOM 351 CZ ARG A 22 -16.307 -19.605 -0.880 1.00 0.00 C ATOM 352 NH1 ARG A 22 -15.194 -20.313 -0.739 1.00 0.00 N ATOM 353 NH2 ARG A 22 -17.152 -19.500 0.136 1.00 0.00 N ATOM 354 OXT ARG A 22 -14.384 -15.992 -5.801 1.00 0.00 O ATOM 0 H ARG A 22 -15.659 -14.187 -3.483 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.416 -16.726 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.879 -16.612 -2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.642 -16.074 -4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -17.156 -18.440 -4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.494 -18.222 -5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.669 -20.088 -3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.685 -18.801 -2.912 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.439 -18.465 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.540 -20.396 -1.518 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.992 -20.774 0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.009 -18.956 0.033 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.945 -19.963 1.021 1.00 0.00 H new TER 368 ARG A 22