USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 328 hydrogens (6 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 NoAdj-H: B 1 PCA H1 : B 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B 1 PCA H3 : B 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: B 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 5 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 1 VAL N :NH3+ -167:sc= 0.835 (180deg=0.115) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0934 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 1.18 K(o=1.2,f=-0.0035) USER MOD Single : A 15 THR OG1 : rot -170:sc= 0.192 USER MOD Single : A 19 TYR OH : rot 30:sc= 0.203 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ -170:sc= 1.07 (180deg=0.855) USER MOD Single : B 11 TYR OH : rot 81:sc= 0.00493 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.431 39.907 -11.004 1.00 0.00 N1+ ATOM 2 CA VAL A 1 -0.150 38.883 -12.048 1.00 0.00 C ATOM 3 C VAL A 1 -1.444 38.261 -12.643 1.00 0.00 C ATOM 4 O VAL A 1 -1.627 37.042 -12.651 1.00 0.00 O ATOM 5 CB VAL A 1 0.873 37.825 -11.545 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.274 38.425 -11.346 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.452 37.085 -10.261 1.00 0.00 C ATOM 0 H1 VAL A 1 0.437 40.442 -10.800 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.167 40.558 -11.345 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.760 39.437 -10.137 1.00 0.00 H new ATOM 0 HA VAL A 1 0.324 39.395 -12.885 1.00 0.00 H new ATOM 0 HB VAL A 1 0.897 37.086 -12.346 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.955 37.650 -10.994 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.637 38.824 -12.293 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.225 39.227 -10.609 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.225 36.368 -9.985 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.319 37.805 -9.453 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.486 36.559 -10.436 1.00 0.00 H new ATOM 19 N ARG A 2 -2.340 39.100 -13.174 1.00 0.00 N ATOM 20 CA ARG A 2 -3.599 38.627 -13.793 1.00 0.00 C ATOM 21 C ARG A 2 -4.178 39.719 -14.726 1.00 0.00 C ATOM 22 O ARG A 2 -4.009 40.916 -14.487 1.00 0.00 O ATOM 23 CB ARG A 2 -4.634 38.190 -12.726 1.00 0.00 C ATOM 24 CG ARG A 2 -5.107 39.310 -11.773 1.00 0.00 C ATOM 25 CD ARG A 2 -6.199 38.867 -10.790 1.00 0.00 C ATOM 26 NE ARG A 2 -5.648 37.955 -9.765 1.00 0.00 N ATOM 27 CZ ARG A 2 -6.369 37.471 -8.754 1.00 0.00 C ATOM 28 NH1 ARG A 2 -7.639 37.775 -8.575 1.00 0.00 N ATOM 29 NH2 ARG A 2 -5.793 36.658 -7.903 1.00 0.00 N ATOM 0 H ARG A 2 -2.223 40.113 -13.191 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.372 37.745 -14.392 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.504 37.776 -13.235 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.201 37.386 -12.130 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.251 39.679 -11.208 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.482 40.144 -12.366 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.636 39.741 -10.307 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.002 38.368 -11.333 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.668 37.683 -9.835 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.109 38.405 -9.225 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.152 37.380 -7.786 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.811 36.407 -8.022 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.326 36.276 -7.122 1.00 0.00 H new ATOM 43 N ARG A 3 -4.899 39.319 -15.779 1.00 0.00 N ATOM 44 CA ARG A 3 -5.512 40.301 -16.708 1.00 0.00 C ATOM 45 C ARG A 3 -6.801 40.929 -16.110 1.00 0.00 C ATOM 46 O ARG A 3 -7.927 40.548 -16.434 1.00 0.00 O ATOM 47 CB ARG A 3 -5.714 39.651 -18.097 1.00 0.00 C ATOM 48 CG ARG A 3 -6.592 38.383 -18.146 1.00 0.00 C ATOM 49 CD ARG A 3 -6.677 37.836 -19.571 1.00 0.00 C ATOM 50 NE ARG A 3 -7.441 36.573 -19.576 1.00 0.00 N ATOM 51 CZ ARG A 3 -7.765 35.927 -20.694 1.00 0.00 C ATOM 52 NH1 ARG A 3 -7.437 36.369 -21.892 1.00 0.00 N ATOM 53 NH2 ARG A 3 -8.439 34.807 -20.599 1.00 0.00 N ATOM 0 H ARG A 3 -5.076 38.343 -16.015 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.833 41.142 -16.848 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.154 40.396 -18.761 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.733 39.402 -18.502 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.178 37.623 -17.484 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.592 38.614 -17.780 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.158 38.566 -20.222 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.675 37.668 -19.966 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.734 36.177 -18.683 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.914 37.239 -21.989 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.706 35.841 -22.722 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.704 34.448 -19.682 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.698 34.295 -21.442 1.00 0.00 H new ATOM 67 N LEU A 4 -6.619 41.919 -15.229 1.00 0.00 N ATOM 68 CA LEU A 4 -7.755 42.571 -14.542 1.00 0.00 C ATOM 69 C LEU A 4 -7.417 44.058 -14.293 1.00 0.00 C ATOM 70 O LEU A 4 -6.329 44.398 -13.821 1.00 0.00 O ATOM 71 CB LEU A 4 -8.000 41.777 -13.231 1.00 0.00 C ATOM 72 CG LEU A 4 -9.305 42.008 -12.437 1.00 0.00 C ATOM 73 CD1 LEU A 4 -9.325 43.328 -11.659 1.00 0.00 C ATOM 74 CD2 LEU A 4 -10.563 41.879 -13.306 1.00 0.00 C ATOM 0 H LEU A 4 -5.704 42.289 -14.972 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.668 42.560 -15.138 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.950 40.716 -13.477 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.167 41.988 -12.560 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.320 41.203 -11.703 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.271 43.422 -11.126 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.503 43.341 -10.944 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.215 44.161 -12.353 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.448 42.052 -12.693 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.528 42.616 -14.108 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.608 40.878 -13.734 1.00 0.00 H new ATOM 86 N MET A 5 -8.354 44.956 -14.619 1.00 0.00 N ATOM 87 CA MET A 5 -8.155 46.404 -14.385 1.00 0.00 C ATOM 88 C MET A 5 -8.403 46.746 -12.893 1.00 0.00 C ATOM 89 O MET A 5 -9.538 46.906 -12.442 1.00 0.00 O ATOM 90 CB MET A 5 -9.002 47.245 -15.372 1.00 0.00 C ATOM 91 CG MET A 5 -10.523 47.008 -15.406 1.00 0.00 C ATOM 92 SD MET A 5 -10.908 45.412 -16.151 1.00 0.00 S ATOM 93 CE MET A 5 -12.699 45.425 -15.973 1.00 0.00 C ATOM 0 H MET A 5 -9.251 44.716 -15.042 1.00 0.00 H new ATOM 0 HA MET A 5 -7.118 46.669 -14.591 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.833 48.297 -15.143 1.00 0.00 H new ATOM 0 HB3 MET A 5 -8.615 47.071 -16.376 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.924 47.047 -14.393 1.00 0.00 H new ATOM 0 HG3 MET A 5 -11.007 47.804 -15.972 1.00 0.00 H new ATOM 0 HE1 MET A 5 -13.112 44.504 -16.385 1.00 0.00 H new ATOM 0 HE2 MET A 5 -12.959 45.499 -14.917 1.00 0.00 H new ATOM 0 HE3 MET A 5 -13.112 46.279 -16.509 1.00 0.00 H new ATOM 103 N PHE A 6 -7.317 46.848 -12.119 1.00 0.00 N ATOM 104 CA PHE A 6 -7.421 47.124 -10.667 1.00 0.00 C ATOM 105 C PHE A 6 -7.830 48.584 -10.353 1.00 0.00 C ATOM 106 O PHE A 6 -8.910 48.812 -9.807 1.00 0.00 O ATOM 107 CB PHE A 6 -6.100 46.726 -9.962 1.00 0.00 C ATOM 108 CG PHE A 6 -5.793 45.227 -9.968 1.00 0.00 C ATOM 109 CD1 PHE A 6 -6.349 44.406 -9.014 1.00 0.00 C ATOM 110 CD2 PHE A 6 -4.934 44.695 -10.904 1.00 0.00 C ATOM 111 CE1 PHE A 6 -6.048 43.067 -8.994 1.00 0.00 C ATOM 112 CE2 PHE A 6 -4.637 43.355 -10.886 1.00 0.00 C ATOM 113 CZ PHE A 6 -5.189 42.544 -9.928 1.00 0.00 C ATOM 0 H PHE A 6 -6.362 46.746 -12.461 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.230 46.510 -10.271 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.276 47.253 -10.443 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.139 47.070 -8.928 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.025 44.817 -8.278 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.493 45.334 -11.654 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.487 42.426 -8.244 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.969 42.940 -11.626 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.947 41.492 -9.908 1.00 0.00 H new ATOM 123 N SER A 7 -6.970 49.565 -10.654 1.00 0.00 N ATOM 124 CA SER A 7 -7.296 50.987 -10.402 1.00 0.00 C ATOM 125 C SER A 7 -6.923 51.843 -11.634 1.00 0.00 C ATOM 126 O SER A 7 -7.792 52.161 -12.447 1.00 0.00 O ATOM 127 CB SER A 7 -6.670 51.455 -9.070 1.00 0.00 C ATOM 128 OG SER A 7 -5.257 51.267 -9.053 1.00 0.00 O ATOM 0 H SER A 7 -6.051 49.410 -11.068 1.00 0.00 H new ATOM 0 HA SER A 7 -8.371 51.116 -10.272 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.898 52.509 -8.912 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.120 50.904 -8.244 1.00 0.00 H new ATOM 0 HG SER A 7 -4.896 51.576 -8.196 1.00 0.00 H new ATOM 134 N TYR A 8 -5.643 52.197 -11.790 1.00 0.00 N ATOM 135 CA TYR A 8 -5.189 53.014 -12.936 1.00 0.00 C ATOM 136 C TYR A 8 -4.434 52.131 -13.958 1.00 0.00 C ATOM 137 O TYR A 8 -3.218 51.948 -13.892 1.00 0.00 O ATOM 138 CB TYR A 8 -4.400 54.254 -12.441 1.00 0.00 C ATOM 139 CG TYR A 8 -3.163 54.016 -11.564 1.00 0.00 C ATOM 140 CD1 TYR A 8 -3.302 53.845 -10.204 1.00 0.00 C ATOM 141 CD2 TYR A 8 -1.904 54.014 -12.120 1.00 0.00 C ATOM 142 CE1 TYR A 8 -2.196 53.648 -9.415 1.00 0.00 C ATOM 143 CE2 TYR A 8 -0.798 53.817 -11.330 1.00 0.00 C ATOM 144 CZ TYR A 8 -0.945 53.633 -9.978 1.00 0.00 C ATOM 145 OH TYR A 8 0.160 53.438 -9.193 1.00 0.00 O ATOM 0 H TYR A 8 -4.900 51.935 -11.143 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.047 53.416 -13.475 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.085 54.821 -13.317 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.089 54.887 -11.882 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.285 53.866 -9.757 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.785 54.168 -13.182 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.311 53.505 -8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.187 53.807 -11.773 1.00 0.00 H new ATOM 0 HH TYR A 8 0.965 53.455 -9.751 1.00 0.00 H new ATOM 155 N ILE A 9 -5.177 51.570 -14.916 1.00 0.00 N ATOM 156 CA ILE A 9 -4.587 50.715 -15.964 1.00 0.00 C ATOM 157 C ILE A 9 -4.108 51.576 -17.162 1.00 0.00 C ATOM 158 O ILE A 9 -4.783 52.513 -17.595 1.00 0.00 O ATOM 159 CB ILE A 9 -5.605 49.603 -16.343 1.00 0.00 C ATOM 160 CG1 ILE A 9 -4.936 48.579 -17.280 1.00 0.00 C ATOM 161 CG2 ILE A 9 -6.913 50.138 -16.968 1.00 0.00 C ATOM 162 CD1 ILE A 9 -5.666 47.238 -17.376 1.00 0.00 C ATOM 0 H ILE A 9 -6.187 51.689 -14.992 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.692 50.212 -15.597 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.899 49.121 -15.410 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.863 49.011 -18.278 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.918 48.400 -16.935 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.571 49.302 -17.205 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.410 50.802 -16.260 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.682 50.688 -17.880 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.127 46.578 -18.056 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.716 46.779 -16.388 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.676 47.400 -17.752 1.00 0.00 H new ATOM 174 N SER A 10 -2.935 51.240 -17.707 1.00 0.00 N ATOM 175 CA SER A 10 -2.374 51.994 -18.849 1.00 0.00 C ATOM 176 C SER A 10 -3.025 51.702 -20.218 1.00 0.00 C ATOM 177 O SER A 10 -3.387 52.635 -20.938 1.00 0.00 O ATOM 178 CB SER A 10 -0.846 51.802 -18.877 1.00 0.00 C ATOM 179 OG SER A 10 -0.486 50.452 -19.161 1.00 0.00 O ATOM 0 H SER A 10 -2.357 50.463 -17.387 1.00 0.00 H new ATOM 0 HA SER A 10 -2.617 53.043 -18.680 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.411 52.460 -19.629 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.425 52.096 -17.915 1.00 0.00 H new ATOM 0 HG SER A 10 0.490 50.369 -19.172 1.00 0.00 H new ATOM 185 N ASP A 11 -3.134 50.425 -20.588 1.00 0.00 N ATOM 186 CA ASP A 11 -3.719 50.041 -21.889 1.00 0.00 C ATOM 187 C ASP A 11 -4.744 48.884 -21.796 1.00 0.00 C ATOM 188 O ASP A 11 -4.483 47.826 -21.215 1.00 0.00 O ATOM 189 CB ASP A 11 -2.563 49.661 -22.841 1.00 0.00 C ATOM 190 CG ASP A 11 -3.023 49.386 -24.273 1.00 0.00 C ATOM 191 OD1 ASP A 11 -3.419 48.237 -24.571 1.00 0.00 O ATOM 192 OD2 ASP A 11 -3.019 50.325 -25.096 1.00 0.00 O ATOM 0 H ASP A 11 -2.829 49.638 -20.015 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.281 50.895 -22.267 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.830 50.468 -22.851 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.058 48.776 -22.453 1.00 0.00 H new ATOM 197 N GLU A 12 -5.910 49.108 -22.405 1.00 0.00 N ATOM 198 CA GLU A 12 -6.926 48.042 -22.582 1.00 0.00 C ATOM 199 C GLU A 12 -7.252 47.967 -24.104 1.00 0.00 C ATOM 200 O GLU A 12 -8.412 48.031 -24.517 1.00 0.00 O ATOM 201 CB GLU A 12 -8.177 48.281 -21.706 1.00 0.00 C ATOM 202 CG GLU A 12 -7.917 48.136 -20.195 1.00 0.00 C ATOM 203 CD GLU A 12 -9.190 47.996 -19.369 1.00 0.00 C ATOM 204 OE1 GLU A 12 -9.776 49.028 -18.983 1.00 0.00 O ATOM 205 OE2 GLU A 12 -9.595 46.848 -19.078 1.00 0.00 O ATOM 0 H GLU A 12 -6.184 50.013 -22.787 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.538 47.081 -22.244 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.562 49.281 -21.904 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.955 47.576 -22.000 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.286 47.264 -20.025 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.360 49.005 -19.845 1.00 0.00 H new ATOM 212 N GLN A 13 -6.217 47.822 -24.948 1.00 0.00 N ATOM 213 CA GLN A 13 -6.386 47.805 -26.422 1.00 0.00 C ATOM 214 C GLN A 13 -5.784 46.565 -27.127 1.00 0.00 C ATOM 215 O GLN A 13 -6.289 46.174 -28.181 1.00 0.00 O ATOM 216 CB GLN A 13 -5.724 49.065 -27.026 1.00 0.00 C ATOM 217 CG GLN A 13 -6.310 50.405 -26.537 1.00 0.00 C ATOM 218 CD GLN A 13 -5.668 51.621 -27.201 1.00 0.00 C ATOM 219 OE1 GLN A 13 -6.248 52.260 -28.075 1.00 0.00 O ATOM 220 NE2 GLN A 13 -4.466 51.978 -26.799 1.00 0.00 N ATOM 0 H GLN A 13 -5.251 47.714 -24.640 1.00 0.00 H new ATOM 0 HA GLN A 13 -7.462 47.776 -26.592 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.659 49.045 -26.794 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.815 49.020 -28.111 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.383 50.417 -26.731 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.180 50.478 -25.457 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.991 51.442 -26.073 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.010 52.791 -27.214 1.00 0.00 H new ATOM 229 N TRP A 14 -4.714 45.957 -26.595 1.00 0.00 N ATOM 230 CA TRP A 14 -4.060 44.801 -27.254 1.00 0.00 C ATOM 231 C TRP A 14 -4.908 43.505 -27.185 1.00 0.00 C ATOM 232 O TRP A 14 -4.716 42.655 -26.313 1.00 0.00 O ATOM 233 CB TRP A 14 -2.663 44.582 -26.625 1.00 0.00 C ATOM 234 CG TRP A 14 -1.698 45.766 -26.709 1.00 0.00 C ATOM 235 CD1 TRP A 14 -1.378 46.515 -27.856 1.00 0.00 C ATOM 236 CD2 TRP A 14 -0.966 46.328 -25.683 1.00 0.00 C ATOM 237 NE1 TRP A 14 -0.453 47.531 -27.562 1.00 0.00 N ATOM 238 CE2 TRP A 14 -0.225 47.387 -26.203 1.00 0.00 C ATOM 239 CE3 TRP A 14 -0.901 46.009 -24.335 1.00 0.00 C ATOM 240 CZ2 TRP A 14 0.594 48.139 -25.378 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -0.077 46.761 -23.527 1.00 0.00 C ATOM 242 CH2 TRP A 14 0.660 47.812 -24.040 1.00 0.00 C ATOM 0 H TRP A 14 -4.280 46.239 -25.716 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.959 45.035 -28.314 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -2.796 44.321 -25.575 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -2.198 43.724 -27.111 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -1.791 46.332 -28.837 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.045 48.214 -28.200 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.481 45.193 -23.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.168 48.964 -25.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.006 46.526 -22.475 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.297 48.386 -23.383 1.00 0.00 H new ATOM 253 N THR A 15 -5.827 43.343 -28.142 1.00 0.00 N ATOM 254 CA THR A 15 -6.722 42.164 -28.185 1.00 0.00 C ATOM 255 C THR A 15 -6.450 41.291 -29.443 1.00 0.00 C ATOM 256 O THR A 15 -7.119 41.468 -30.464 1.00 0.00 O ATOM 257 CB THR A 15 -8.195 42.629 -28.040 1.00 0.00 C ATOM 258 OG1 THR A 15 -9.054 41.498 -28.100 1.00 0.00 O ATOM 259 CG2 THR A 15 -8.711 43.650 -29.067 1.00 0.00 C ATOM 0 H THR A 15 -5.977 44.008 -28.900 1.00 0.00 H new ATOM 0 HA THR A 15 -6.513 41.507 -27.341 1.00 0.00 H new ATOM 0 HB THR A 15 -8.206 43.144 -27.080 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.985 41.797 -28.168 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.752 43.889 -28.851 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.111 44.558 -29.010 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.636 43.228 -30.069 1.00 0.00 H new ATOM 267 N PRO A 16 -5.513 40.316 -29.426 1.00 0.00 N ATOM 268 CA PRO A 16 -5.245 39.468 -30.605 1.00 0.00 C ATOM 269 C PRO A 16 -6.271 38.320 -30.765 1.00 0.00 C ATOM 270 O PRO A 16 -7.035 37.996 -29.853 1.00 0.00 O ATOM 271 CB PRO A 16 -3.831 38.957 -30.281 1.00 0.00 C ATOM 272 CG PRO A 16 -3.784 38.874 -28.755 1.00 0.00 C ATOM 273 CD PRO A 16 -4.601 40.080 -28.296 1.00 0.00 C ATOM 0 HA PRO A 16 -5.324 39.993 -31.557 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.649 37.983 -30.736 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.068 39.635 -30.664 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.213 37.940 -28.392 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.760 38.920 -28.384 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.146 39.871 -27.375 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.968 40.946 -28.102 1.00 0.00 H new ATOM 281 N PHE A 17 -6.270 37.683 -31.940 1.00 0.00 N ATOM 282 CA PHE A 17 -7.193 36.551 -32.204 1.00 0.00 C ATOM 283 C PHE A 17 -6.855 35.305 -31.345 1.00 0.00 C ATOM 284 O PHE A 17 -7.733 34.769 -30.667 1.00 0.00 O ATOM 285 CB PHE A 17 -7.219 36.215 -33.713 1.00 0.00 C ATOM 286 CG PHE A 17 -7.798 37.323 -34.594 1.00 0.00 C ATOM 287 CD1 PHE A 17 -9.160 37.501 -34.677 1.00 0.00 C ATOM 288 CD2 PHE A 17 -6.961 38.149 -35.312 1.00 0.00 C ATOM 289 CE1 PHE A 17 -9.680 38.498 -35.465 1.00 0.00 C ATOM 290 CE2 PHE A 17 -7.482 39.145 -36.099 1.00 0.00 C ATOM 291 CZ PHE A 17 -8.841 39.320 -36.175 1.00 0.00 C ATOM 0 H PHE A 17 -5.655 37.919 -32.719 1.00 0.00 H new ATOM 0 HA PHE A 17 -8.194 36.865 -31.907 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -6.203 35.998 -34.043 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -7.803 35.307 -33.861 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.822 36.854 -34.120 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.891 38.012 -35.255 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.749 38.635 -35.526 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.822 39.791 -36.659 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.250 40.105 -36.794 1.00 0.00 H new ATOM 301 N LEU A 18 -5.596 34.846 -31.363 1.00 0.00 N ATOM 302 CA LEU A 18 -5.179 33.696 -30.533 1.00 0.00 C ATOM 303 C LEU A 18 -4.610 34.252 -29.205 1.00 0.00 C ATOM 304 O LEU A 18 -3.404 34.469 -29.055 1.00 0.00 O ATOM 305 CB LEU A 18 -4.141 32.825 -31.285 1.00 0.00 C ATOM 306 CG LEU A 18 -4.642 31.901 -32.420 1.00 0.00 C ATOM 307 CD1 LEU A 18 -5.703 30.903 -31.937 1.00 0.00 C ATOM 308 CD2 LEU A 18 -5.155 32.661 -33.649 1.00 0.00 C ATOM 0 H LEU A 18 -4.852 35.245 -31.935 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.030 33.048 -30.320 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.390 33.493 -31.707 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.634 32.202 -30.548 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.758 31.344 -32.731 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.021 30.278 -32.771 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.281 30.274 -31.153 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.561 31.447 -31.543 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.490 31.949 -34.404 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.988 33.301 -33.359 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.352 33.274 -34.059 1.00 0.00 H new ATOM 320 N TYR A 19 -5.497 34.491 -28.235 1.00 0.00 N ATOM 321 CA TYR A 19 -5.092 35.037 -26.920 1.00 0.00 C ATOM 322 C TYR A 19 -4.713 33.904 -25.933 1.00 0.00 C ATOM 323 O TYR A 19 -5.528 33.428 -25.140 1.00 0.00 O ATOM 324 CB TYR A 19 -6.166 36.023 -26.387 1.00 0.00 C ATOM 325 CG TYR A 19 -7.629 35.556 -26.376 1.00 0.00 C ATOM 326 CD1 TYR A 19 -8.156 34.896 -25.289 1.00 0.00 C ATOM 327 CD2 TYR A 19 -8.434 35.817 -27.462 1.00 0.00 C ATOM 328 CE1 TYR A 19 -9.465 34.481 -25.298 1.00 0.00 C ATOM 329 CE2 TYR A 19 -9.743 35.406 -27.470 1.00 0.00 C ATOM 330 CZ TYR A 19 -10.257 34.736 -26.390 1.00 0.00 C ATOM 331 OH TYR A 19 -11.566 34.331 -26.399 1.00 0.00 O ATOM 0 H TYR A 19 -6.498 34.319 -28.327 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.181 35.624 -27.036 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.894 36.294 -25.367 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.110 36.933 -26.984 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.537 34.704 -24.425 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.033 36.348 -28.312 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -9.871 33.955 -24.447 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.368 35.610 -28.327 1.00 0.00 H new ATOM 0 HH TYR A 19 -11.914 34.328 -25.483 1.00 0.00 H new ATOM 341 N ASP A 20 -3.443 33.486 -25.973 1.00 0.00 N ATOM 342 CA ASP A 20 -2.956 32.406 -25.089 1.00 0.00 C ATOM 343 C ASP A 20 -2.632 32.952 -23.676 1.00 0.00 C ATOM 344 O ASP A 20 -1.645 33.660 -23.465 1.00 0.00 O ATOM 345 CB ASP A 20 -1.743 31.743 -25.772 1.00 0.00 C ATOM 346 CG ASP A 20 -1.274 30.473 -25.068 1.00 0.00 C ATOM 347 OD1 ASP A 20 -2.049 29.495 -25.000 1.00 0.00 O ATOM 348 OD2 ASP A 20 -0.127 30.444 -24.573 1.00 0.00 O ATOM 0 H ASP A 20 -2.735 33.871 -26.599 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.727 31.650 -24.940 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.001 31.504 -26.804 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.919 32.456 -25.807 1.00 0.00 H new ATOM 353 N PHE A 21 -3.498 32.625 -22.714 1.00 0.00 N ATOM 354 CA PHE A 21 -3.315 33.058 -21.311 1.00 0.00 C ATOM 355 C PHE A 21 -3.205 31.835 -20.369 1.00 0.00 C ATOM 356 O PHE A 21 -2.204 31.693 -19.664 1.00 0.00 O ATOM 357 CB PHE A 21 -4.454 34.035 -20.940 1.00 0.00 C ATOM 358 CG PHE A 21 -4.279 34.690 -19.571 1.00 0.00 C ATOM 359 CD1 PHE A 21 -3.409 35.745 -19.412 1.00 0.00 C ATOM 360 CD2 PHE A 21 -4.988 34.227 -18.487 1.00 0.00 C ATOM 361 CE1 PHE A 21 -3.255 36.334 -18.182 1.00 0.00 C ATOM 362 CE2 PHE A 21 -4.826 34.809 -17.254 1.00 0.00 C ATOM 363 CZ PHE A 21 -3.958 35.861 -17.102 1.00 0.00 C ATOM 0 H PHE A 21 -4.334 32.063 -22.872 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.374 33.595 -21.192 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.515 34.814 -21.700 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.402 33.497 -20.957 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.846 36.110 -20.258 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.675 33.402 -18.606 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.581 37.169 -18.064 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.381 34.439 -16.405 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.828 36.317 -16.132 1.00 0.00 H new ATOM 373 N TYR A 22 -4.212 30.950 -20.344 1.00 0.00 N ATOM 374 CA TYR A 22 -4.168 29.751 -19.474 1.00 0.00 C ATOM 375 C TYR A 22 -3.375 28.618 -20.174 1.00 0.00 C ATOM 376 O TYR A 22 -3.940 27.642 -20.673 1.00 0.00 O ATOM 377 CB TYR A 22 -5.608 29.309 -19.118 1.00 0.00 C ATOM 378 CG TYR A 22 -6.464 30.359 -18.404 1.00 0.00 C ATOM 379 CD1 TYR A 22 -6.199 30.716 -17.101 1.00 0.00 C ATOM 380 CD2 TYR A 22 -7.517 30.948 -19.068 1.00 0.00 C ATOM 381 CE1 TYR A 22 -6.972 31.662 -16.473 1.00 0.00 C ATOM 382 CE2 TYR A 22 -8.291 31.890 -18.438 1.00 0.00 C ATOM 383 CZ TYR A 22 -8.015 32.252 -17.144 1.00 0.00 C ATOM 384 OH TYR A 22 -8.782 33.204 -16.528 1.00 0.00 O ATOM 0 H TYR A 22 -5.059 31.034 -20.906 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.652 29.990 -18.544 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.116 29.015 -20.036 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.551 28.422 -18.487 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.381 30.251 -16.571 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.734 30.668 -20.088 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.760 31.942 -15.452 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.118 32.347 -18.961 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.475 33.517 -17.147 1.00 0.00 H new ATOM 394 N HIS A 23 -2.046 28.758 -20.202 1.00 0.00 N ATOM 395 CA HIS A 23 -1.173 27.771 -20.871 1.00 0.00 C ATOM 396 C HIS A 23 -0.624 26.713 -19.880 1.00 0.00 C ATOM 397 O HIS A 23 -0.920 25.527 -20.032 1.00 0.00 O ATOM 398 CB HIS A 23 -0.092 28.565 -21.639 1.00 0.00 C ATOM 399 CG HIS A 23 0.772 27.704 -22.546 1.00 0.00 C ATOM 400 ND1 HIS A 23 1.920 27.051 -22.133 1.00 0.00 N ATOM 401 CD2 HIS A 23 0.541 27.467 -23.912 1.00 0.00 C ATOM 402 CE1 HIS A 23 2.297 26.454 -23.308 1.00 0.00 C ATOM 403 NE2 HIS A 23 1.531 26.643 -24.429 1.00 0.00 N1+ ATOM 0 H HIS A 23 -1.547 29.538 -19.774 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.731 27.169 -21.588 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.577 29.335 -22.239 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.549 29.077 -20.921 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.287 27.868 -24.478 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.186 25.843 -23.350 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.654 26.281 -25.375 1.00 0.00 H new ATOM 412 N TYR A 24 0.194 27.117 -18.900 1.00 0.00 N ATOM 413 CA TYR A 24 0.750 26.168 -17.915 1.00 0.00 C ATOM 414 C TYR A 24 1.086 26.953 -16.636 1.00 0.00 C ATOM 415 O TYR A 24 0.401 26.744 -15.610 1.00 0.00 O ATOM 416 CB TYR A 24 1.978 25.441 -18.509 1.00 0.00 C ATOM 417 CG TYR A 24 2.449 24.251 -17.675 1.00 0.00 C ATOM 418 CD1 TYR A 24 1.890 23.008 -17.869 1.00 0.00 C ATOM 419 CD2 TYR A 24 3.439 24.411 -16.732 1.00 0.00 C ATOM 420 CE1 TYR A 24 2.316 21.936 -17.125 1.00 0.00 C ATOM 421 CE2 TYR A 24 3.865 23.337 -15.989 1.00 0.00 C ATOM 422 CZ TYR A 24 3.304 22.101 -16.186 1.00 0.00 C ATOM 423 OH TYR A 24 3.729 21.033 -15.441 1.00 0.00 O ATOM 424 OXT TYR A 24 2.030 27.777 -16.647 1.00 0.00 O ATOM 0 H TYR A 24 0.486 28.085 -18.765 1.00 0.00 H new ATOM 0 HA TYR A 24 0.027 25.392 -17.665 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.734 25.096 -19.514 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.798 26.152 -18.607 1.00 0.00 H new ATOM 0 HD1 TYR A 24 1.114 22.876 -18.609 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.882 25.384 -16.576 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.874 20.963 -17.278 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.642 23.466 -15.250 1.00 0.00 H new ATOM 0 HH TYR A 24 4.433 21.324 -14.825 1.00 0.00 H new TER 434 TYR A 24 HETATM 435 N PCA B 1 -25.018 38.954 -33.901 1.00 0.00 N1+ HETATM 436 CA PCA B 1 -24.468 38.187 -32.780 1.00 0.00 C HETATM 437 CB PCA B 1 -23.163 37.644 -33.389 1.00 0.00 C HETATM 438 CG PCA B 1 -23.417 37.618 -34.901 1.00 0.00 C HETATM 439 CD PCA B 1 -24.483 38.680 -35.068 1.00 0.00 C HETATM 440 OE PCA B 1 -24.800 39.214 -36.128 1.00 0.00 O HETATM 441 C PCA B 1 -24.273 39.039 -31.510 1.00 0.00 C HETATM 442 O PCA B 1 -23.365 39.868 -31.426 1.00 0.00 O HETATM 0 H2 PCA B 1 -25.128 38.332 -34.727 1.00 0.00 H new HETATM 0 HA PCA B 1 -25.122 37.397 -32.412 1.00 0.00 H new HETATM 0 HB2 PCA B 1 -22.315 38.283 -33.141 1.00 0.00 H new HETATM 0 HB3 PCA B 1 -22.934 36.648 -33.009 1.00 0.00 H new HETATM 0 HG2 PCA B 1 -22.517 37.853 -35.469 1.00 0.00 H new HETATM 0 HG3 PCA B 1 -23.761 36.640 -35.239 1.00 0.00 H new ATOM 449 N LEU B 2 -25.132 38.826 -30.509 1.00 0.00 N ATOM 450 CA LEU B 2 -25.044 39.587 -29.242 1.00 0.00 C ATOM 451 C LEU B 2 -24.184 38.814 -28.217 1.00 0.00 C ATOM 452 O LEU B 2 -24.678 37.962 -27.476 1.00 0.00 O ATOM 453 CB LEU B 2 -26.466 39.860 -28.699 1.00 0.00 C ATOM 454 CG LEU B 2 -27.353 40.777 -29.569 1.00 0.00 C ATOM 455 CD1 LEU B 2 -28.777 40.808 -29.001 1.00 0.00 C ATOM 456 CD2 LEU B 2 -26.810 42.211 -29.642 1.00 0.00 C ATOM 0 H LEU B 2 -25.890 38.144 -30.542 1.00 0.00 H new ATOM 0 HA LEU B 2 -24.560 40.547 -29.424 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -26.976 38.905 -28.574 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -26.377 40.306 -27.708 1.00 0.00 H new ATOM 0 HG LEU B 2 -27.352 40.366 -30.579 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -29.400 41.456 -29.617 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -29.191 39.800 -29.001 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -28.753 41.191 -27.981 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -27.467 42.818 -30.265 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -26.767 42.635 -28.639 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -25.809 42.200 -30.074 1.00 0.00 H new ATOM 468 N TYR B 3 -22.882 39.112 -28.195 1.00 0.00 N ATOM 469 CA TYR B 3 -21.941 38.454 -27.259 1.00 0.00 C ATOM 470 C TYR B 3 -21.079 39.494 -26.496 1.00 0.00 C ATOM 471 O TYR B 3 -21.186 40.706 -26.701 1.00 0.00 O ATOM 472 CB TYR B 3 -21.132 37.374 -28.026 1.00 0.00 C ATOM 473 CG TYR B 3 -20.143 37.873 -29.086 1.00 0.00 C ATOM 474 CD1 TYR B 3 -20.556 38.067 -30.384 1.00 0.00 C ATOM 475 CD2 TYR B 3 -18.826 38.095 -28.753 1.00 0.00 C ATOM 476 CE1 TYR B 3 -19.662 38.486 -31.338 1.00 0.00 C ATOM 477 CE2 TYR B 3 -17.931 38.508 -29.708 1.00 0.00 C ATOM 478 CZ TYR B 3 -18.350 38.703 -31.001 1.00 0.00 C ATOM 479 OH TYR B 3 -17.463 39.128 -31.954 1.00 0.00 O ATOM 0 H TYR B 3 -22.448 39.801 -28.809 1.00 0.00 H new ATOM 0 HA TYR B 3 -22.489 37.935 -26.473 1.00 0.00 H new ATOM 0 HB2 TYR B 3 -20.578 36.783 -27.297 1.00 0.00 H new ATOM 0 HB3 TYR B 3 -21.839 36.701 -28.511 1.00 0.00 H new ATOM 0 HD1 TYR B 3 -21.587 37.889 -30.653 1.00 0.00 H new ATOM 0 HD2 TYR B 3 -18.496 37.944 -27.736 1.00 0.00 H new ATOM 0 HE1 TYR B 3 -19.992 38.645 -32.354 1.00 0.00 H new ATOM 0 HE2 TYR B 3 -16.898 38.679 -29.443 1.00 0.00 H new ATOM 0 HH TYR B 3 -16.576 39.235 -31.551 1.00 0.00 H new ATOM 489 N GLU B 4 -20.218 39.013 -25.591 1.00 0.00 N ATOM 490 CA GLU B 4 -19.341 39.907 -24.807 1.00 0.00 C ATOM 491 C GLU B 4 -18.156 40.432 -25.659 1.00 0.00 C ATOM 492 O GLU B 4 -17.165 39.728 -25.892 1.00 0.00 O ATOM 493 CB GLU B 4 -18.882 39.130 -23.551 1.00 0.00 C ATOM 494 CG GLU B 4 -17.899 39.877 -22.623 1.00 0.00 C ATOM 495 CD GLU B 4 -18.421 41.171 -22.014 1.00 0.00 C ATOM 496 OE1 GLU B 4 -18.687 42.136 -22.761 1.00 0.00 O ATOM 497 OE2 GLU B 4 -18.515 41.259 -20.770 1.00 0.00 O ATOM 0 H GLU B 4 -20.106 38.021 -25.381 1.00 0.00 H new ATOM 0 HA GLU B 4 -19.883 40.800 -24.496 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -19.765 38.859 -22.972 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -18.413 38.200 -23.873 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -17.611 39.206 -21.814 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -16.994 40.102 -23.188 1.00 0.00 H new ATOM 504 N ASN B 5 -18.266 41.684 -26.118 1.00 0.00 N ATOM 505 CA ASN B 5 -17.191 42.303 -26.919 1.00 0.00 C ATOM 506 C ASN B 5 -16.366 43.251 -26.017 1.00 0.00 C ATOM 507 O ASN B 5 -16.672 44.433 -25.846 1.00 0.00 O ATOM 508 CB ASN B 5 -17.817 43.072 -28.105 1.00 0.00 C ATOM 509 CG ASN B 5 -18.366 42.173 -29.216 1.00 0.00 C ATOM 510 OD1 ASN B 5 -19.445 41.598 -29.117 1.00 0.00 O ATOM 511 ND2 ASN B 5 -17.641 42.043 -30.307 1.00 0.00 N ATOM 0 H ASN B 5 -19.074 42.285 -25.955 1.00 0.00 H new ATOM 0 HA ASN B 5 -16.526 41.536 -27.317 1.00 0.00 H new ATOM 0 HB2 ASN B 5 -18.624 43.701 -27.730 1.00 0.00 H new ATOM 0 HB3 ASN B 5 -17.065 43.737 -28.530 1.00 0.00 H new ATOM 0 HD21 ASN B 5 -17.976 41.462 -31.076 1.00 0.00 H new ATOM 0 HD22 ASN B 5 -16.745 42.523 -30.384 1.00 0.00 H new ATOM 518 N LYS B 6 -15.296 42.697 -25.449 1.00 0.00 N ATOM 519 CA LYS B 6 -14.347 43.460 -24.607 1.00 0.00 C ATOM 520 C LYS B 6 -12.898 43.198 -25.104 1.00 0.00 C ATOM 521 O LYS B 6 -12.665 42.203 -25.798 1.00 0.00 O ATOM 522 CB LYS B 6 -14.529 43.061 -23.124 1.00 0.00 C ATOM 523 CG LYS B 6 -15.673 43.825 -22.435 1.00 0.00 C ATOM 524 CD LYS B 6 -15.740 43.508 -20.931 1.00 0.00 C ATOM 525 CE LYS B 6 -16.796 44.322 -20.166 1.00 0.00 C ATOM 526 NZ LYS B 6 -18.161 43.917 -20.570 1.00 0.00 N1+ ATOM 0 H LYS B 6 -15.054 41.712 -25.553 1.00 0.00 H new ATOM 0 HA LYS B 6 -14.544 44.529 -24.687 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -14.725 41.991 -23.062 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -13.599 43.247 -22.586 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.532 44.897 -22.576 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.621 43.564 -22.905 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.952 42.446 -20.803 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -14.762 43.693 -20.487 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.670 44.174 -19.093 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.654 45.385 -20.360 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.853 44.586 -20.175 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.231 43.919 -21.608 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.360 42.961 -20.212 1.00 0.00 H new ATOM 540 N PRO B 7 -11.878 44.018 -24.762 1.00 0.00 N ATOM 541 CA PRO B 7 -10.489 43.759 -25.195 1.00 0.00 C ATOM 542 C PRO B 7 -9.897 42.520 -24.474 1.00 0.00 C ATOM 543 O PRO B 7 -9.545 42.560 -23.291 1.00 0.00 O ATOM 544 CB PRO B 7 -9.790 45.083 -24.851 1.00 0.00 C ATOM 545 CG PRO B 7 -10.629 45.708 -23.736 1.00 0.00 C ATOM 546 CD PRO B 7 -12.063 45.293 -24.054 1.00 0.00 C ATOM 0 HA PRO B 7 -10.378 43.503 -26.249 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -8.765 44.912 -24.522 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -9.741 45.739 -25.720 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -10.319 45.345 -22.756 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -10.524 46.793 -23.722 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -12.660 45.172 -23.150 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -12.571 46.031 -24.675 1.00 0.00 H new ATOM 554 N ARG B 8 -9.798 41.410 -25.212 1.00 0.00 N ATOM 555 CA ARG B 8 -9.296 40.132 -24.657 1.00 0.00 C ATOM 556 C ARG B 8 -7.750 40.097 -24.744 1.00 0.00 C ATOM 557 O ARG B 8 -7.156 39.504 -25.647 1.00 0.00 O ATOM 558 CB ARG B 8 -9.965 38.962 -25.422 1.00 0.00 C ATOM 559 CG ARG B 8 -11.509 38.963 -25.363 1.00 0.00 C ATOM 560 CD ARG B 8 -12.141 37.809 -26.150 1.00 0.00 C ATOM 561 NE ARG B 8 -13.603 38.012 -26.241 1.00 0.00 N ATOM 562 CZ ARG B 8 -14.444 37.101 -26.727 1.00 0.00 C ATOM 563 NH1 ARG B 8 -14.042 35.928 -27.175 1.00 0.00 N ATOM 564 NH2 ARG B 8 -15.726 37.379 -26.760 1.00 0.00 N ATOM 0 H ARG B 8 -10.057 41.363 -26.197 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.555 40.035 -23.603 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.653 39.000 -26.466 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.598 38.020 -25.014 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.827 38.902 -24.322 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.881 39.909 -25.755 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.708 37.757 -27.149 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -11.925 36.860 -25.659 1.00 0.00 H new ATOM 0 HE ARG B 8 -13.988 38.898 -25.914 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -13.051 35.688 -27.158 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -14.722 35.261 -27.539 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -16.062 38.279 -26.417 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -16.387 36.695 -27.128 1.00 0.00 H new ATOM 578 N ARG B 9 -7.106 40.732 -23.761 1.00 0.00 N ATOM 579 CA ARG B 9 -5.633 40.851 -23.735 1.00 0.00 C ATOM 580 C ARG B 9 -4.949 39.788 -22.829 1.00 0.00 C ATOM 581 O ARG B 9 -5.258 39.730 -21.635 1.00 0.00 O ATOM 582 CB ARG B 9 -5.262 42.308 -23.355 1.00 0.00 C ATOM 583 CG ARG B 9 -5.383 42.764 -21.884 1.00 0.00 C ATOM 584 CD ARG B 9 -6.826 42.786 -21.365 1.00 0.00 C ATOM 585 NE ARG B 9 -6.880 43.420 -20.031 1.00 0.00 N ATOM 586 CZ ARG B 9 -7.822 44.290 -19.670 1.00 0.00 C ATOM 587 NH1 ARG B 9 -8.823 44.637 -20.449 1.00 0.00 N ATOM 588 NH2 ARG B 9 -7.756 44.845 -18.488 1.00 0.00 N ATOM 0 H ARG B 9 -7.575 41.174 -22.970 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.243 40.635 -24.730 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -4.230 42.474 -23.665 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -5.885 42.971 -23.955 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -4.790 42.099 -21.256 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -4.955 43.762 -21.785 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -7.462 43.333 -22.061 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -7.215 41.769 -21.308 1.00 0.00 H new ATOM 0 HE ARG B 9 -6.159 43.179 -19.351 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -8.906 44.234 -21.382 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -9.516 45.309 -20.120 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -6.990 44.610 -17.856 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -8.470 45.513 -18.198 1.00 0.00 H new ATOM 602 N PRO B 10 -4.005 38.948 -23.313 1.00 0.00 N ATOM 603 CA PRO B 10 -3.329 37.949 -22.456 1.00 0.00 C ATOM 604 C PRO B 10 -2.086 38.550 -21.744 1.00 0.00 C ATOM 605 O PRO B 10 -0.940 38.257 -22.092 1.00 0.00 O ATOM 606 CB PRO B 10 -2.990 36.869 -23.496 1.00 0.00 C ATOM 607 CG PRO B 10 -2.706 37.646 -24.783 1.00 0.00 C ATOM 608 CD PRO B 10 -3.702 38.805 -24.746 1.00 0.00 C ATOM 0 HA PRO B 10 -3.920 37.573 -21.621 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -2.125 36.281 -23.189 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -3.818 36.173 -23.628 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -1.677 38.005 -24.813 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -2.852 37.023 -25.665 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -3.272 39.718 -25.159 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -4.598 38.584 -25.326 1.00 0.00 H new ATOM 616 N TYR B 11 -2.322 39.391 -20.731 1.00 0.00 N ATOM 617 CA TYR B 11 -1.219 40.064 -20.003 1.00 0.00 C ATOM 618 C TYR B 11 -1.372 39.850 -18.483 1.00 0.00 C ATOM 619 O TYR B 11 -2.406 40.170 -17.891 1.00 0.00 O ATOM 620 CB TYR B 11 -1.216 41.579 -20.322 1.00 0.00 C ATOM 621 CG TYR B 11 -0.727 41.942 -21.727 1.00 0.00 C ATOM 622 CD1 TYR B 11 -1.573 41.824 -22.805 1.00 0.00 C ATOM 623 CD2 TYR B 11 0.552 42.414 -21.921 1.00 0.00 C ATOM 624 CE1 TYR B 11 -1.146 42.160 -24.064 1.00 0.00 C ATOM 625 CE2 TYR B 11 0.977 42.761 -23.181 1.00 0.00 C ATOM 626 CZ TYR B 11 0.128 42.631 -24.252 1.00 0.00 C ATOM 627 OH TYR B 11 0.540 42.988 -25.508 1.00 0.00 O ATOM 0 H TYR B 11 -3.255 39.626 -20.392 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.273 39.630 -20.327 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.228 41.964 -20.195 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -0.587 42.088 -19.592 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -2.581 41.464 -22.659 1.00 0.00 H new ATOM 0 HD2 TYR B 11 1.223 42.512 -21.080 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -1.813 42.054 -24.907 1.00 0.00 H new ATOM 0 HE2 TYR B 11 1.979 43.136 -23.329 1.00 0.00 H new ATOM 0 HH TYR B 11 0.209 43.886 -25.718 1.00 0.00 H new ATOM 637 N ILE B 12 -0.320 39.332 -17.843 1.00 0.00 N ATOM 638 CA ILE B 12 -0.330 39.091 -16.381 1.00 0.00 C ATOM 639 C ILE B 12 0.043 40.385 -15.607 1.00 0.00 C ATOM 640 O ILE B 12 1.202 40.626 -15.265 1.00 0.00 O ATOM 641 CB ILE B 12 0.531 37.854 -15.976 1.00 0.00 C ATOM 642 CG1 ILE B 12 2.051 37.877 -16.295 1.00 0.00 C ATOM 643 CG2 ILE B 12 -0.096 36.539 -16.476 1.00 0.00 C ATOM 644 CD1 ILE B 12 2.469 37.892 -17.773 1.00 0.00 C ATOM 0 H ILE B 12 0.551 39.069 -18.304 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.348 38.832 -16.089 1.00 0.00 H new ATOM 0 HB ILE B 12 0.504 37.918 -14.888 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.481 38.756 -15.816 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.506 37.004 -15.827 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.531 35.700 -16.175 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -1.090 36.422 -16.044 1.00 0.00 H new ATOM 0 HG23 ILE B 12 -0.173 36.563 -17.563 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.557 37.907 -17.843 1.00 0.00 H new ATOM 0 HD12 ILE B 12 2.086 37.000 -18.269 1.00 0.00 H new ATOM 0 HD13 ILE B 12 2.061 38.779 -18.257 1.00 0.00 H new ATOM 656 N LEU B 13 -0.966 41.210 -15.308 1.00 0.00 N ATOM 657 CA LEU B 13 -0.751 42.478 -14.574 1.00 0.00 C ATOM 658 C LEU B 13 -0.736 42.226 -13.052 1.00 0.00 C ATOM 659 O LEU B 13 -1.748 41.747 -12.484 1.00 0.00 O ATOM 660 CB LEU B 13 -1.847 43.501 -14.951 1.00 0.00 C ATOM 661 CG LEU B 13 -1.935 43.881 -16.445 1.00 0.00 C ATOM 662 CD1 LEU B 13 -3.172 44.753 -16.683 1.00 0.00 C ATOM 663 CD2 LEU B 13 -0.687 44.631 -16.928 1.00 0.00 C ATOM 664 OXT LEU B 13 0.314 42.449 -12.410 1.00 0.00 O ATOM 0 H LEU B 13 -1.938 41.031 -15.558 1.00 0.00 H new ATOM 0 HA LEU B 13 0.218 42.889 -14.857 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -2.812 43.100 -14.641 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -1.680 44.411 -14.375 1.00 0.00 H new ATOM 0 HG LEU B 13 -2.007 42.954 -17.013 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -3.232 45.020 -17.738 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -4.067 44.200 -16.397 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -3.099 45.660 -16.083 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -0.796 44.877 -17.984 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -0.569 45.549 -16.352 1.00 0.00 H new ATOM 0 HD23 LEU B 13 0.192 44.001 -16.791 1.00 0.00 H new TER 676 LEU B 13