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 Single : A 1 VAL N :NH3+ -169:sc= 0 (180deg=-0.134) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 139:sc= 1.43 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -7:sc= 0.415 USER MOD Single : A 23 HIS : no HD1:sc= -0.0159 X(o=-0.016,f=0) USER MOD Single : A 24 TYR OH : rot -159:sc= 1.21 USER MOD Single : B 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 ASN : amide:sc= 0.419 K(o=0.42,f=-0.52) USER MOD Single : B 6 LYS NZ :NH3+ 172:sc= 0.584 (180deg=0.485) USER MOD Single : B 11 TYR OH : rot -136:sc= 0.962 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.549 31.686 -9.287 1.00 0.00 N1+ ATOM 2 CA VAL A 1 4.259 31.719 -10.593 1.00 0.00 C ATOM 3 C VAL A 1 3.786 32.985 -11.363 1.00 0.00 C ATOM 4 O VAL A 1 4.546 33.954 -11.456 1.00 0.00 O ATOM 5 CB VAL A 1 4.165 30.359 -11.375 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.889 30.401 -12.743 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.724 29.155 -10.580 1.00 0.00 C ATOM 0 H1 VAL A 1 3.978 30.961 -8.677 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.626 32.615 -8.827 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.546 31.458 -9.443 1.00 0.00 H new ATOM 0 HA VAL A 1 5.335 31.813 -10.447 1.00 0.00 H new ATOM 0 HB VAL A 1 3.095 30.221 -11.529 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.790 29.434 -13.237 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.442 31.175 -13.367 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.945 30.623 -12.589 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.628 28.248 -11.178 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.775 29.328 -10.349 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.163 29.039 -9.653 1.00 0.00 H new ATOM 19 N ARG A 2 2.555 32.972 -11.916 1.00 0.00 N ATOM 20 CA ARG A 2 2.003 34.113 -12.692 1.00 0.00 C ATOM 21 C ARG A 2 1.388 35.184 -11.751 1.00 0.00 C ATOM 22 O ARG A 2 0.889 34.889 -10.658 1.00 0.00 O ATOM 23 CB ARG A 2 0.938 33.616 -13.705 1.00 0.00 C ATOM 24 CG ARG A 2 1.472 32.697 -14.830 1.00 0.00 C ATOM 25 CD ARG A 2 0.445 32.393 -15.940 1.00 0.00 C ATOM 26 NE ARG A 2 -0.713 31.582 -15.475 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.747 30.235 -15.445 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.259 29.457 -15.840 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.842 29.653 -14.994 1.00 0.00 N ATOM 0 H ARG A 2 1.917 32.180 -11.841 1.00 0.00 H new ATOM 0 HA ARG A 2 2.824 34.573 -13.241 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.163 33.080 -13.158 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.463 34.484 -14.162 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.348 33.164 -15.280 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.803 31.757 -14.389 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.078 33.333 -16.351 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.945 31.865 -16.751 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.542 32.083 -15.155 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.120 29.876 -16.191 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.168 28.442 -15.791 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.630 30.221 -14.681 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.901 28.635 -14.958 1.00 0.00 H new ATOM 43 N ARG A 3 1.406 36.441 -12.223 1.00 0.00 N ATOM 44 CA ARG A 3 0.812 37.587 -11.489 1.00 0.00 C ATOM 45 C ARG A 3 -0.729 37.612 -11.687 1.00 0.00 C ATOM 46 O ARG A 3 -1.238 37.377 -12.790 1.00 0.00 O ATOM 47 CB ARG A 3 1.433 38.916 -11.978 1.00 0.00 C ATOM 48 CG ARG A 3 2.938 39.103 -11.684 1.00 0.00 C ATOM 49 CD ARG A 3 3.507 40.379 -12.326 1.00 0.00 C ATOM 50 NE ARG A 3 4.935 40.565 -11.975 1.00 0.00 N ATOM 51 CZ ARG A 3 5.730 41.521 -12.496 1.00 0.00 C ATOM 52 NH1 ARG A 3 5.333 42.415 -13.395 1.00 0.00 N ATOM 53 NH2 ARG A 3 6.982 41.578 -12.094 1.00 0.00 N ATOM 0 H ARG A 3 1.827 36.698 -13.116 1.00 0.00 H new ATOM 0 HA ARG A 3 1.027 37.469 -10.427 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.280 38.992 -13.055 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.887 39.741 -11.519 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.093 39.142 -10.606 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.488 38.237 -12.054 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.400 40.323 -13.409 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.933 41.244 -11.994 1.00 0.00 H new ATOM 0 HE ARG A 3 5.344 39.926 -11.293 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.371 42.405 -13.734 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.990 43.111 -13.746 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.328 40.909 -11.406 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.607 42.291 -12.471 1.00 0.00 H new ATOM 67 N LEU A 4 -1.457 37.900 -10.595 1.00 0.00 N ATOM 68 CA LEU A 4 -2.941 37.832 -10.577 1.00 0.00 C ATOM 69 C LEU A 4 -3.561 39.135 -11.148 1.00 0.00 C ATOM 70 O LEU A 4 -3.748 40.123 -10.430 1.00 0.00 O ATOM 71 CB LEU A 4 -3.444 37.544 -9.136 1.00 0.00 C ATOM 72 CG LEU A 4 -3.110 36.156 -8.521 1.00 0.00 C ATOM 73 CD1 LEU A 4 -3.533 36.121 -7.040 1.00 0.00 C ATOM 74 CD2 LEU A 4 -3.765 34.987 -9.286 1.00 0.00 C ATOM 0 H LEU A 4 -1.046 38.184 -9.706 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.264 37.012 -11.219 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.035 38.310 -8.478 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.527 37.663 -9.128 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.031 36.023 -8.603 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.295 35.145 -6.617 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.997 36.895 -6.490 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.606 36.298 -6.964 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.496 34.044 -8.810 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.849 35.104 -9.271 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.414 34.986 -10.318 1.00 0.00 H new ATOM 86 N MET A 5 -3.876 39.104 -12.456 1.00 0.00 N ATOM 87 CA MET A 5 -4.479 40.250 -13.175 1.00 0.00 C ATOM 88 C MET A 5 -5.997 39.971 -13.327 1.00 0.00 C ATOM 89 O MET A 5 -6.412 39.193 -14.194 1.00 0.00 O ATOM 90 CB MET A 5 -3.735 40.440 -14.522 1.00 0.00 C ATOM 91 CG MET A 5 -4.037 41.754 -15.262 1.00 0.00 C ATOM 92 SD MET A 5 -5.732 41.769 -15.884 1.00 0.00 S ATOM 93 CE MET A 5 -5.667 43.202 -16.971 1.00 0.00 C ATOM 0 H MET A 5 -3.721 38.287 -13.047 1.00 0.00 H new ATOM 0 HA MET A 5 -4.375 41.189 -12.631 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.662 40.386 -14.336 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.988 39.607 -15.178 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.885 42.598 -14.589 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.340 41.878 -16.091 1.00 0.00 H new ATOM 0 HE1 MET A 5 -6.641 43.350 -17.437 1.00 0.00 H new ATOM 0 HE2 MET A 5 -5.404 44.087 -16.391 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.917 43.038 -17.744 1.00 0.00 H new ATOM 103 N PHE A 6 -6.809 40.617 -12.473 1.00 0.00 N ATOM 104 CA PHE A 6 -8.289 40.460 -12.483 1.00 0.00 C ATOM 105 C PHE A 6 -8.943 41.629 -13.269 1.00 0.00 C ATOM 106 O PHE A 6 -9.379 41.416 -14.405 1.00 0.00 O ATOM 107 CB PHE A 6 -8.862 40.272 -11.046 1.00 0.00 C ATOM 108 CG PHE A 6 -8.351 39.050 -10.261 1.00 0.00 C ATOM 109 CD1 PHE A 6 -8.620 37.751 -10.709 1.00 0.00 C ATOM 110 CD2 PHE A 6 -7.612 39.232 -9.087 1.00 0.00 C ATOM 111 CE1 PHE A 6 -8.152 36.652 -9.994 1.00 0.00 C ATOM 112 CE2 PHE A 6 -7.159 38.131 -8.366 1.00 0.00 C ATOM 113 CZ PHE A 6 -7.426 36.842 -8.821 1.00 0.00 C ATOM 0 H PHE A 6 -6.469 41.260 -11.758 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.545 39.541 -13.010 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.637 41.168 -10.468 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.948 40.203 -11.117 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.193 37.601 -11.612 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.392 40.230 -8.739 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.352 35.652 -10.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.600 38.276 -7.453 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.069 35.989 -8.263 1.00 0.00 H new ATOM 123 N SER A 7 -9.010 42.839 -12.676 1.00 0.00 N ATOM 124 CA SER A 7 -9.624 44.030 -13.311 1.00 0.00 C ATOM 125 C SER A 7 -8.664 45.230 -13.108 1.00 0.00 C ATOM 126 O SER A 7 -8.830 46.037 -12.186 1.00 0.00 O ATOM 127 CB SER A 7 -11.033 44.242 -12.708 1.00 0.00 C ATOM 128 OG SER A 7 -11.665 45.377 -13.286 1.00 0.00 O ATOM 0 H SER A 7 -8.640 43.021 -11.743 1.00 0.00 H new ATOM 0 HA SER A 7 -9.763 43.908 -14.385 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.643 43.355 -12.878 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.955 44.374 -11.629 1.00 0.00 H new ATOM 0 HG SER A 7 -12.555 45.492 -12.892 1.00 0.00 H new ATOM 134 N TYR A 8 -7.650 45.319 -13.986 1.00 0.00 N ATOM 135 CA TYR A 8 -6.604 46.375 -13.920 1.00 0.00 C ATOM 136 C TYR A 8 -6.515 47.083 -15.293 1.00 0.00 C ATOM 137 O TYR A 8 -6.695 46.475 -16.357 1.00 0.00 O ATOM 138 CB TYR A 8 -5.223 45.786 -13.514 1.00 0.00 C ATOM 139 CG TYR A 8 -5.157 45.228 -12.083 1.00 0.00 C ATOM 140 CD1 TYR A 8 -4.969 46.083 -10.990 1.00 0.00 C ATOM 141 CD2 TYR A 8 -5.284 43.854 -11.865 1.00 0.00 C ATOM 142 CE1 TYR A 8 -4.895 45.563 -9.700 1.00 0.00 C ATOM 143 CE2 TYR A 8 -5.207 43.336 -10.575 1.00 0.00 C ATOM 144 CZ TYR A 8 -5.006 44.190 -9.493 1.00 0.00 C ATOM 145 OH TYR A 8 -4.910 43.675 -8.227 1.00 0.00 O ATOM 0 H TYR A 8 -7.525 44.668 -14.761 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.882 47.097 -13.152 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.964 44.990 -14.212 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.466 46.563 -13.621 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.881 47.148 -11.148 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.443 43.190 -12.702 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.751 46.225 -8.859 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.303 42.273 -10.413 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.011 42.701 -8.262 1.00 0.00 H new ATOM 155 N ILE A 9 -6.196 48.390 -15.250 1.00 0.00 N ATOM 156 CA ILE A 9 -6.081 49.235 -16.471 1.00 0.00 C ATOM 157 C ILE A 9 -4.649 49.005 -17.040 1.00 0.00 C ATOM 158 O ILE A 9 -3.668 49.582 -16.557 1.00 0.00 O ATOM 159 CB ILE A 9 -6.420 50.741 -16.177 1.00 0.00 C ATOM 160 CG1 ILE A 9 -7.854 50.945 -15.594 1.00 0.00 C ATOM 161 CG2 ILE A 9 -6.244 51.620 -17.446 1.00 0.00 C ATOM 162 CD1 ILE A 9 -8.123 52.329 -14.982 1.00 0.00 C ATOM 0 H ILE A 9 -6.011 48.893 -14.382 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.816 48.949 -17.224 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.708 51.058 -15.415 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.580 50.770 -16.388 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.029 50.188 -14.830 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.487 52.656 -17.208 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.212 51.559 -17.791 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.910 51.263 -18.231 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.145 52.368 -14.606 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.428 52.505 -14.161 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.987 53.096 -15.744 1.00 0.00 H new ATOM 174 N SER A 10 -4.572 48.151 -18.072 1.00 0.00 N ATOM 175 CA SER A 10 -3.311 47.844 -18.781 1.00 0.00 C ATOM 176 C SER A 10 -3.245 48.624 -20.122 1.00 0.00 C ATOM 177 O SER A 10 -4.256 48.848 -20.800 1.00 0.00 O ATOM 178 CB SER A 10 -3.235 46.320 -19.000 1.00 0.00 C ATOM 179 OG SER A 10 -1.982 45.982 -19.577 1.00 0.00 O ATOM 0 H SER A 10 -5.380 47.651 -18.442 1.00 0.00 H new ATOM 0 HA SER A 10 -2.453 48.158 -18.187 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.361 45.800 -18.051 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.046 45.996 -19.652 1.00 0.00 H new ATOM 0 HG SER A 10 -1.642 45.162 -19.163 1.00 0.00 H new ATOM 185 N ASP A 11 -2.011 48.988 -20.510 1.00 0.00 N ATOM 186 CA ASP A 11 -1.732 49.727 -21.770 1.00 0.00 C ATOM 187 C ASP A 11 -1.930 48.798 -23.001 1.00 0.00 C ATOM 188 O ASP A 11 -1.127 47.889 -23.243 1.00 0.00 O ATOM 189 CB ASP A 11 -0.289 50.306 -21.746 1.00 0.00 C ATOM 190 CG ASP A 11 -0.016 51.361 -20.661 1.00 0.00 C ATOM 191 OD1 ASP A 11 0.341 50.978 -19.524 1.00 0.00 O ATOM 192 OD2 ASP A 11 -0.166 52.571 -20.939 1.00 0.00 O ATOM 0 H ASP A 11 -1.174 48.782 -19.965 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.435 50.556 -21.851 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.412 49.482 -21.611 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.078 50.748 -22.719 1.00 0.00 H new ATOM 197 N GLU A 12 -3.020 49.037 -23.758 1.00 0.00 N ATOM 198 CA GLU A 12 -3.362 48.237 -24.962 1.00 0.00 C ATOM 199 C GLU A 12 -2.667 48.861 -26.205 1.00 0.00 C ATOM 200 O GLU A 12 -3.238 49.713 -26.895 1.00 0.00 O ATOM 201 CB GLU A 12 -4.911 48.143 -25.090 1.00 0.00 C ATOM 202 CG GLU A 12 -5.454 47.247 -26.230 1.00 0.00 C ATOM 203 CD GLU A 12 -5.347 45.744 -25.976 1.00 0.00 C ATOM 204 OE1 GLU A 12 -4.239 45.187 -26.123 1.00 0.00 O ATOM 205 OE2 GLU A 12 -6.370 45.107 -25.640 1.00 0.00 O ATOM 0 H GLU A 12 -3.686 49.783 -23.558 1.00 0.00 H new ATOM 0 HA GLU A 12 -2.993 47.215 -24.879 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.310 47.774 -24.145 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.304 49.150 -25.230 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.501 47.498 -26.402 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -4.915 47.485 -27.147 1.00 0.00 H new ATOM 212 N GLN A 13 -1.432 48.406 -26.484 1.00 0.00 N ATOM 213 CA GLN A 13 -0.669 48.824 -27.690 1.00 0.00 C ATOM 214 C GLN A 13 -1.178 48.098 -28.972 1.00 0.00 C ATOM 215 O GLN A 13 -1.641 48.766 -29.901 1.00 0.00 O ATOM 216 CB GLN A 13 0.851 48.640 -27.427 1.00 0.00 C ATOM 217 CG GLN A 13 1.753 49.230 -28.534 1.00 0.00 C ATOM 218 CD GLN A 13 3.247 48.983 -28.284 1.00 0.00 C ATOM 219 OE1 GLN A 13 3.873 49.640 -27.453 1.00 0.00 O ATOM 220 NE2 GLN A 13 3.847 48.040 -28.994 1.00 0.00 N ATOM 0 H GLN A 13 -0.932 47.744 -25.890 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.839 49.883 -27.883 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.105 49.109 -26.476 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.066 47.576 -27.325 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.474 48.794 -29.493 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.575 50.303 -28.607 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.316 47.503 -29.680 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.840 47.851 -28.855 1.00 0.00 H new ATOM 229 N TRP A 14 -1.084 46.755 -29.008 1.00 0.00 N ATOM 230 CA TRP A 14 -1.575 45.934 -30.139 1.00 0.00 C ATOM 231 C TRP A 14 -2.999 45.432 -29.824 1.00 0.00 C ATOM 232 O TRP A 14 -3.246 44.861 -28.757 1.00 0.00 O ATOM 233 CB TRP A 14 -0.615 44.739 -30.386 1.00 0.00 C ATOM 234 CG TRP A 14 0.606 45.118 -31.228 1.00 0.00 C ATOM 235 CD1 TRP A 14 1.916 45.360 -30.770 1.00 0.00 C ATOM 236 CD2 TRP A 14 0.637 45.334 -32.591 1.00 0.00 C ATOM 237 NE1 TRP A 14 2.775 45.719 -31.827 1.00 0.00 N ATOM 238 CE2 TRP A 14 1.957 45.698 -32.949 1.00 0.00 C ATOM 239 CE3 TRP A 14 -0.384 45.262 -33.574 1.00 0.00 C ATOM 240 CZ2 TRP A 14 2.271 45.983 -34.300 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -0.052 45.545 -34.898 1.00 0.00 C ATOM 242 CH2 TRP A 14 1.255 45.898 -35.257 1.00 0.00 C ATOM 0 H TRP A 14 -0.667 46.206 -28.256 1.00 0.00 H new ATOM 0 HA TRP A 14 -1.605 46.540 -31.045 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.280 44.345 -29.427 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.161 43.939 -30.886 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.223 45.280 -29.738 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.769 45.943 -31.779 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.394 44.994 -33.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.275 46.260 -34.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.816 45.491 -35.660 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.482 46.108 -36.292 1.00 0.00 H new ATOM 253 N THR A 15 -3.914 45.615 -30.793 1.00 0.00 N ATOM 254 CA THR A 15 -5.319 45.144 -30.681 1.00 0.00 C ATOM 255 C THR A 15 -5.355 43.581 -30.819 1.00 0.00 C ATOM 256 O THR A 15 -4.918 43.099 -31.870 1.00 0.00 O ATOM 257 CB THR A 15 -6.212 45.859 -31.738 1.00 0.00 C ATOM 258 OG1 THR A 15 -6.171 47.268 -31.524 1.00 0.00 O ATOM 259 CG2 THR A 15 -7.695 45.442 -31.697 1.00 0.00 C ATOM 0 H THR A 15 -3.709 46.089 -31.672 1.00 0.00 H new ATOM 0 HA THR A 15 -5.725 45.400 -29.702 1.00 0.00 H new ATOM 0 HB THR A 15 -5.804 45.566 -32.706 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.732 47.717 -32.191 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.247 45.985 -32.464 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.777 44.371 -31.881 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.111 45.675 -30.717 1.00 0.00 H new ATOM 267 N PRO A 16 -5.866 42.779 -29.834 1.00 0.00 N ATOM 268 CA PRO A 16 -5.920 41.295 -29.920 1.00 0.00 C ATOM 269 C PRO A 16 -6.686 40.726 -31.147 1.00 0.00 C ATOM 270 O PRO A 16 -7.921 40.738 -31.203 1.00 0.00 O ATOM 271 CB PRO A 16 -6.575 40.893 -28.581 1.00 0.00 C ATOM 272 CG PRO A 16 -6.201 42.010 -27.615 1.00 0.00 C ATOM 273 CD PRO A 16 -6.199 43.262 -28.482 1.00 0.00 C ATOM 0 HA PRO A 16 -4.926 40.876 -30.073 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.657 40.802 -28.681 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.205 39.929 -28.233 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.920 42.090 -26.800 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.225 41.836 -27.163 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.170 43.757 -28.466 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.466 43.987 -28.129 1.00 0.00 H new ATOM 281 N PHE A 17 -5.909 40.255 -32.132 1.00 0.00 N ATOM 282 CA PHE A 17 -6.449 39.672 -33.394 1.00 0.00 C ATOM 283 C PHE A 17 -6.799 38.164 -33.262 1.00 0.00 C ATOM 284 O PHE A 17 -7.884 37.754 -33.685 1.00 0.00 O ATOM 285 CB PHE A 17 -5.482 39.918 -34.589 1.00 0.00 C ATOM 286 CG PHE A 17 -5.168 41.393 -34.915 1.00 0.00 C ATOM 287 CD1 PHE A 17 -6.196 42.279 -35.260 1.00 0.00 C ATOM 288 CD2 PHE A 17 -3.854 41.868 -34.827 1.00 0.00 C ATOM 289 CE1 PHE A 17 -5.915 43.622 -35.498 1.00 0.00 C ATOM 290 CE2 PHE A 17 -3.575 43.210 -35.075 1.00 0.00 C ATOM 291 CZ PHE A 17 -4.606 44.086 -35.407 1.00 0.00 C ATOM 0 H PHE A 17 -4.890 40.262 -32.089 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.385 40.193 -33.596 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.543 39.405 -34.382 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.910 39.454 -35.478 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.211 41.919 -35.342 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.054 41.191 -34.566 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -6.713 44.304 -35.753 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.559 43.571 -35.010 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.389 45.127 -35.594 1.00 0.00 H new ATOM 301 N LEU A 18 -5.894 37.355 -32.674 1.00 0.00 N ATOM 302 CA LEU A 18 -6.136 35.919 -32.398 1.00 0.00 C ATOM 303 C LEU A 18 -7.073 35.722 -31.174 1.00 0.00 C ATOM 304 O LEU A 18 -7.205 36.587 -30.297 1.00 0.00 O ATOM 305 CB LEU A 18 -4.770 35.208 -32.174 1.00 0.00 C ATOM 306 CG LEU A 18 -3.801 35.150 -33.390 1.00 0.00 C ATOM 307 CD1 LEU A 18 -2.409 34.668 -32.945 1.00 0.00 C ATOM 308 CD2 LEU A 18 -4.334 34.263 -34.535 1.00 0.00 C ATOM 0 H LEU A 18 -4.973 37.677 -32.376 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.641 35.475 -33.256 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.256 35.710 -31.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.968 34.187 -31.849 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.725 36.164 -33.782 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.743 34.633 -33.807 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.006 35.357 -32.203 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.491 33.672 -32.509 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.617 34.260 -35.356 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.474 33.245 -34.172 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.287 34.657 -34.887 1.00 0.00 H new ATOM 320 N TYR A 19 -7.717 34.544 -31.135 1.00 0.00 N ATOM 321 CA TYR A 19 -8.692 34.196 -30.074 1.00 0.00 C ATOM 322 C TYR A 19 -7.961 33.858 -28.750 1.00 0.00 C ATOM 323 O TYR A 19 -7.087 32.986 -28.687 1.00 0.00 O ATOM 324 CB TYR A 19 -9.604 33.019 -30.517 1.00 0.00 C ATOM 325 CG TYR A 19 -10.624 33.388 -31.608 1.00 0.00 C ATOM 326 CD1 TYR A 19 -11.846 33.976 -31.265 1.00 0.00 C ATOM 327 CD2 TYR A 19 -10.321 33.177 -32.958 1.00 0.00 C ATOM 328 CE1 TYR A 19 -12.757 34.336 -32.253 1.00 0.00 C ATOM 329 CE2 TYR A 19 -11.229 33.545 -33.947 1.00 0.00 C ATOM 330 CZ TYR A 19 -12.448 34.121 -33.594 1.00 0.00 C ATOM 331 OH TYR A 19 -13.341 34.482 -34.568 1.00 0.00 O ATOM 0 H TYR A 19 -7.582 33.808 -31.829 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.328 35.065 -29.902 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.977 32.206 -30.882 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -10.140 32.642 -29.646 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -12.084 34.152 -30.226 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.379 32.727 -33.234 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -13.702 34.781 -31.981 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.989 33.384 -34.988 1.00 0.00 H new ATOM 0 HH TYR A 19 -12.970 34.264 -35.449 1.00 0.00 H new ATOM 341 N ASP A 20 -8.372 34.573 -27.696 1.00 0.00 N ATOM 342 CA ASP A 20 -7.912 34.343 -26.302 1.00 0.00 C ATOM 343 C ASP A 20 -8.441 33.001 -25.701 1.00 0.00 C ATOM 344 O ASP A 20 -9.293 32.327 -26.293 1.00 0.00 O ATOM 345 CB ASP A 20 -8.259 35.615 -25.468 1.00 0.00 C ATOM 346 CG ASP A 20 -9.737 36.050 -25.414 1.00 0.00 C ATOM 347 OD1 ASP A 20 -10.501 35.534 -24.575 1.00 0.00 O ATOM 348 OD2 ASP A 20 -10.137 36.910 -26.227 1.00 0.00 O ATOM 0 H ASP A 20 -9.041 35.339 -27.777 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.831 34.205 -26.278 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.920 35.450 -24.445 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.678 36.447 -25.866 1.00 0.00 H new ATOM 353 N PHE A 21 -7.906 32.595 -24.534 1.00 0.00 N ATOM 354 CA PHE A 21 -8.289 31.313 -23.882 1.00 0.00 C ATOM 355 C PHE A 21 -9.600 31.472 -23.053 1.00 0.00 C ATOM 356 O PHE A 21 -9.567 31.749 -21.850 1.00 0.00 O ATOM 357 CB PHE A 21 -7.081 30.797 -23.050 1.00 0.00 C ATOM 358 CG PHE A 21 -7.274 29.389 -22.456 1.00 0.00 C ATOM 359 CD1 PHE A 21 -7.200 28.259 -23.279 1.00 0.00 C ATOM 360 CD2 PHE A 21 -7.564 29.229 -21.096 1.00 0.00 C ATOM 361 CE1 PHE A 21 -7.408 26.989 -22.748 1.00 0.00 C ATOM 362 CE2 PHE A 21 -7.771 27.958 -20.567 1.00 0.00 C ATOM 363 CZ PHE A 21 -7.689 26.839 -21.392 1.00 0.00 C ATOM 0 H PHE A 21 -7.208 33.130 -24.018 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.520 30.558 -24.634 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.194 30.793 -23.684 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.889 31.498 -22.238 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.981 28.373 -24.330 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.627 30.095 -20.454 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.352 26.120 -23.387 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.995 27.840 -19.517 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.844 25.853 -20.980 1.00 0.00 H new ATOM 373 N TYR A 22 -10.742 31.267 -23.727 1.00 0.00 N ATOM 374 CA TYR A 22 -12.100 31.383 -23.128 1.00 0.00 C ATOM 375 C TYR A 22 -12.892 30.053 -23.324 1.00 0.00 C ATOM 376 O TYR A 22 -12.590 29.239 -24.207 1.00 0.00 O ATOM 377 CB TYR A 22 -12.837 32.640 -23.694 1.00 0.00 C ATOM 378 CG TYR A 22 -13.193 32.624 -25.195 1.00 0.00 C ATOM 379 CD1 TYR A 22 -12.293 33.120 -26.136 1.00 0.00 C ATOM 380 CD2 TYR A 22 -14.382 32.031 -25.637 1.00 0.00 C ATOM 381 CE1 TYR A 22 -12.544 32.990 -27.496 1.00 0.00 C ATOM 382 CE2 TYR A 22 -14.648 31.925 -26.999 1.00 0.00 C ATOM 383 CZ TYR A 22 -13.731 32.401 -27.929 1.00 0.00 C ATOM 384 OH TYR A 22 -13.998 32.296 -29.268 1.00 0.00 O ATOM 0 H TYR A 22 -10.759 31.013 -24.715 1.00 0.00 H new ATOM 0 HA TYR A 22 -12.019 31.536 -22.052 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -13.759 32.776 -23.128 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -12.214 33.513 -23.503 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.390 33.611 -25.804 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -15.095 31.655 -24.919 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.821 33.344 -28.216 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -15.569 31.472 -27.334 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.316 32.782 -29.777 1.00 0.00 H new ATOM 394 N HIS A 23 -13.944 29.874 -22.508 1.00 0.00 N ATOM 395 CA HIS A 23 -14.849 28.692 -22.588 1.00 0.00 C ATOM 396 C HIS A 23 -16.294 29.161 -22.912 1.00 0.00 C ATOM 397 O HIS A 23 -17.127 29.346 -22.019 1.00 0.00 O ATOM 398 CB HIS A 23 -14.703 27.780 -21.334 1.00 0.00 C ATOM 399 CG HIS A 23 -14.907 28.401 -19.942 1.00 0.00 C ATOM 400 ND1 HIS A 23 -13.884 28.939 -19.173 1.00 0.00 N ATOM 401 CD2 HIS A 23 -16.130 28.501 -19.249 1.00 0.00 C ATOM 402 CE1 HIS A 23 -14.592 29.330 -18.068 1.00 0.00 C ATOM 403 NE2 HIS A 23 -15.944 29.116 -18.024 1.00 0.00 N1+ ATOM 0 H HIS A 23 -14.199 30.535 -21.774 1.00 0.00 H new ATOM 0 HA HIS A 23 -14.557 28.045 -23.415 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -15.413 26.960 -21.437 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.705 27.342 -21.358 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -17.080 28.147 -19.622 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.088 29.803 -17.238 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.621 29.345 -17.296 1.00 0.00 H new ATOM 412 N TYR A 24 -16.581 29.367 -24.212 1.00 0.00 N ATOM 413 CA TYR A 24 -17.908 29.834 -24.678 1.00 0.00 C ATOM 414 C TYR A 24 -18.059 29.403 -26.152 1.00 0.00 C ATOM 415 O TYR A 24 -17.585 30.115 -27.065 1.00 0.00 O ATOM 416 CB TYR A 24 -18.094 31.361 -24.411 1.00 0.00 C ATOM 417 CG TYR A 24 -19.453 31.958 -24.803 1.00 0.00 C ATOM 418 CD1 TYR A 24 -20.644 31.405 -24.315 1.00 0.00 C ATOM 419 CD2 TYR A 24 -19.510 33.059 -25.666 1.00 0.00 C ATOM 420 CE1 TYR A 24 -21.871 31.921 -24.715 1.00 0.00 C ATOM 421 CE2 TYR A 24 -20.740 33.583 -26.051 1.00 0.00 C ATOM 422 CZ TYR A 24 -21.917 33.005 -25.583 1.00 0.00 C ATOM 423 OH TYR A 24 -23.129 33.478 -25.989 1.00 0.00 O ATOM 424 OXT TYR A 24 -18.674 28.342 -26.402 1.00 0.00 O ATOM 0 H TYR A 24 -15.909 29.217 -24.965 1.00 0.00 H new ATOM 0 HA TYR A 24 -18.721 29.375 -24.115 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.933 31.545 -23.349 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.315 31.900 -24.950 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.609 30.575 -23.625 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.597 33.503 -26.034 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.787 31.480 -24.352 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.782 34.436 -26.712 1.00 0.00 H new ATOM 0 HH TYR A 24 -23.020 33.986 -26.820 1.00 0.00 H new TER 434 TYR A 24 HETATM 435 N PCA B 1 -26.849 31.787 -33.426 1.00 0.00 N1+ HETATM 436 CA PCA B 1 -25.671 31.635 -32.569 1.00 0.00 C HETATM 437 CB PCA B 1 -24.752 30.757 -33.444 1.00 0.00 C HETATM 438 CG PCA B 1 -25.703 30.013 -34.388 1.00 0.00 C HETATM 439 CD PCA B 1 -26.917 30.926 -34.420 1.00 0.00 C HETATM 440 OE PCA B 1 -27.823 30.875 -35.251 1.00 0.00 O HETATM 441 C PCA B 1 -25.081 33.003 -32.155 1.00 0.00 C HETATM 442 O PCA B 1 -24.431 33.686 -32.953 1.00 0.00 O HETATM 0 H2 PCA B 1 -27.215 30.848 -33.682 1.00 0.00 H new HETATM 0 HA PCA B 1 -25.861 31.175 -31.599 1.00 0.00 H new HETATM 0 HB2 PCA B 1 -24.038 31.364 -34.000 1.00 0.00 H new HETATM 0 HB3 PCA B 1 -24.174 30.061 -32.836 1.00 0.00 H new HETATM 0 HG2 PCA B 1 -25.269 29.880 -35.379 1.00 0.00 H new HETATM 0 HG3 PCA B 1 -25.952 29.020 -34.013 1.00 0.00 H new ATOM 449 N LEU B 2 -25.315 33.379 -30.887 1.00 0.00 N ATOM 450 CA LEU B 2 -24.816 34.656 -30.302 1.00 0.00 C ATOM 451 C LEU B 2 -23.401 34.495 -29.665 1.00 0.00 C ATOM 452 O LEU B 2 -23.233 34.610 -28.450 1.00 0.00 O ATOM 453 CB LEU B 2 -25.894 35.289 -29.358 1.00 0.00 C ATOM 454 CG LEU B 2 -26.766 34.394 -28.418 1.00 0.00 C ATOM 455 CD1 LEU B 2 -25.966 33.571 -27.393 1.00 0.00 C ATOM 456 CD2 LEU B 2 -27.821 35.243 -27.684 1.00 0.00 C ATOM 0 H LEU B 2 -25.854 32.814 -30.231 1.00 0.00 H new ATOM 0 HA LEU B 2 -24.665 35.378 -31.105 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -25.379 36.011 -28.724 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -26.581 35.852 -29.990 1.00 0.00 H new ATOM 0 HG LEU B 2 -27.246 33.674 -29.080 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -26.652 32.981 -26.785 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -25.281 32.904 -27.917 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -25.398 34.243 -26.750 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -28.417 34.601 -27.035 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -27.322 36.004 -27.083 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -28.471 35.726 -28.414 1.00 0.00 H new ATOM 468 N TYR B 3 -22.375 34.257 -30.508 1.00 0.00 N ATOM 469 CA TYR B 3 -20.988 33.979 -30.044 1.00 0.00 C ATOM 470 C TYR B 3 -20.065 35.078 -30.620 1.00 0.00 C ATOM 471 O TYR B 3 -19.438 34.905 -31.671 1.00 0.00 O ATOM 472 CB TYR B 3 -20.532 32.545 -30.440 1.00 0.00 C ATOM 473 CG TYR B 3 -21.252 31.410 -29.692 1.00 0.00 C ATOM 474 CD1 TYR B 3 -22.450 30.890 -30.192 1.00 0.00 C ATOM 475 CD2 TYR B 3 -20.741 30.918 -28.488 1.00 0.00 C ATOM 476 CE1 TYR B 3 -23.137 29.904 -29.490 1.00 0.00 C ATOM 477 CE2 TYR B 3 -21.426 29.929 -27.788 1.00 0.00 C ATOM 478 CZ TYR B 3 -22.623 29.422 -28.288 1.00 0.00 C ATOM 479 OH TYR B 3 -23.295 28.448 -27.599 1.00 0.00 O ATOM 0 H TYR B 3 -22.477 34.251 -31.523 1.00 0.00 H new ATOM 0 HA TYR B 3 -20.940 34.007 -28.955 1.00 0.00 H new ATOM 0 HB2 TYR B 3 -20.688 32.412 -31.511 1.00 0.00 H new ATOM 0 HB3 TYR B 3 -19.460 32.457 -30.261 1.00 0.00 H new ATOM 0 HD1 TYR B 3 -22.844 31.256 -31.129 1.00 0.00 H new ATOM 0 HD2 TYR B 3 -19.811 31.307 -28.099 1.00 0.00 H new ATOM 0 HE1 TYR B 3 -24.067 29.513 -29.876 1.00 0.00 H new ATOM 0 HE2 TYR B 3 -21.029 29.554 -26.856 1.00 0.00 H new ATOM 0 HH TYR B 3 -22.801 28.224 -26.783 1.00 0.00 H new ATOM 489 N GLU B 4 -20.000 36.212 -29.901 1.00 0.00 N ATOM 490 CA GLU B 4 -19.129 37.351 -30.267 1.00 0.00 C ATOM 491 C GLU B 4 -18.011 37.424 -29.200 1.00 0.00 C ATOM 492 O GLU B 4 -18.260 37.817 -28.053 1.00 0.00 O ATOM 493 CB GLU B 4 -19.968 38.653 -30.333 1.00 0.00 C ATOM 494 CG GLU B 4 -19.194 39.840 -30.951 1.00 0.00 C ATOM 495 CD GLU B 4 -19.811 41.220 -30.714 1.00 0.00 C ATOM 496 OE1 GLU B 4 -21.054 41.363 -30.716 1.00 0.00 O ATOM 497 OE2 GLU B 4 -19.034 42.184 -30.536 1.00 0.00 O ATOM 0 H GLU B 4 -20.545 36.368 -29.053 1.00 0.00 H new ATOM 0 HA GLU B 4 -18.681 37.222 -31.252 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -20.868 38.469 -30.919 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -20.292 38.922 -29.327 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -18.181 39.840 -30.549 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -19.111 39.678 -32.026 1.00 0.00 H new ATOM 504 N ASN B 5 -16.774 37.076 -29.601 1.00 0.00 N ATOM 505 CA ASN B 5 -15.597 37.225 -28.715 1.00 0.00 C ATOM 506 C ASN B 5 -15.116 38.703 -28.721 1.00 0.00 C ATOM 507 O ASN B 5 -14.888 39.311 -29.772 1.00 0.00 O ATOM 508 CB ASN B 5 -14.464 36.246 -29.113 1.00 0.00 C ATOM 509 CG ASN B 5 -13.328 36.211 -28.069 1.00 0.00 C ATOM 510 OD1 ASN B 5 -13.548 35.926 -26.891 1.00 0.00 O ATOM 511 ND2 ASN B 5 -12.111 36.543 -28.459 1.00 0.00 N ATOM 0 H ASN B 5 -16.561 36.693 -30.522 1.00 0.00 H new ATOM 0 HA ASN B 5 -15.888 36.966 -27.697 1.00 0.00 H new ATOM 0 HB2 ASN B 5 -14.877 35.244 -29.231 1.00 0.00 H new ATOM 0 HB3 ASN B 5 -14.057 36.539 -30.081 1.00 0.00 H new ATOM 0 HD21 ASN B 5 -11.347 36.564 -27.783 1.00 0.00 H new ATOM 0 HD22 ASN B 5 -11.935 36.778 -29.436 1.00 0.00 H new ATOM 518 N LYS B 6 -14.937 39.230 -27.503 1.00 0.00 N ATOM 519 CA LYS B 6 -14.394 40.592 -27.284 1.00 0.00 C ATOM 520 C LYS B 6 -12.830 40.563 -27.276 1.00 0.00 C ATOM 521 O LYS B 6 -12.268 39.561 -26.813 1.00 0.00 O ATOM 522 CB LYS B 6 -14.949 41.189 -25.960 1.00 0.00 C ATOM 523 CG LYS B 6 -16.489 41.241 -25.802 1.00 0.00 C ATOM 524 CD LYS B 6 -17.232 42.040 -26.892 1.00 0.00 C ATOM 525 CE LYS B 6 -18.749 42.064 -26.647 1.00 0.00 C ATOM 526 NZ LYS B 6 -19.436 42.893 -27.648 1.00 0.00 N1+ ATOM 0 H LYS B 6 -15.161 38.733 -26.641 1.00 0.00 H new ATOM 0 HA LYS B 6 -14.714 41.233 -28.105 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -14.543 40.609 -25.131 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.564 42.204 -25.858 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -16.873 40.221 -25.796 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.725 41.676 -24.831 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -16.852 43.061 -26.917 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.028 41.600 -27.868 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -19.142 41.048 -26.681 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -18.953 42.451 -25.649 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -20.465 42.783 -27.542 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -19.178 43.891 -27.509 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -19.152 42.592 -28.602 1.00 0.00 H new ATOM 540 N PRO B 7 -12.088 41.611 -27.747 1.00 0.00 N ATOM 541 CA PRO B 7 -10.601 41.600 -27.788 1.00 0.00 C ATOM 542 C PRO B 7 -9.953 41.751 -26.379 1.00 0.00 C ATOM 543 O PRO B 7 -9.656 42.857 -25.913 1.00 0.00 O ATOM 544 CB PRO B 7 -10.297 42.765 -28.752 1.00 0.00 C ATOM 545 CG PRO B 7 -11.471 43.732 -28.594 1.00 0.00 C ATOM 546 CD PRO B 7 -12.670 42.812 -28.381 1.00 0.00 C ATOM 0 HA PRO B 7 -10.176 40.655 -28.125 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -9.353 43.248 -28.501 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -10.212 42.413 -29.780 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -11.326 44.403 -27.748 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -11.597 44.357 -29.478 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -13.421 43.276 -27.742 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -13.159 42.569 -29.324 1.00 0.00 H new ATOM 554 N ARG B 8 -9.755 40.599 -25.718 1.00 0.00 N ATOM 555 CA ARG B 8 -9.199 40.527 -24.350 1.00 0.00 C ATOM 556 C ARG B 8 -7.695 40.191 -24.481 1.00 0.00 C ATOM 557 O ARG B 8 -7.322 39.108 -24.945 1.00 0.00 O ATOM 558 CB ARG B 8 -9.994 39.469 -23.546 1.00 0.00 C ATOM 559 CG ARG B 8 -9.535 39.293 -22.077 1.00 0.00 C ATOM 560 CD ARG B 8 -10.359 38.291 -21.247 1.00 0.00 C ATOM 561 NE ARG B 8 -10.292 36.922 -21.818 1.00 0.00 N ATOM 562 CZ ARG B 8 -10.118 35.788 -21.121 1.00 0.00 C ATOM 563 NH1 ARG B 8 -9.992 35.726 -19.800 1.00 0.00 N ATOM 564 NH2 ARG B 8 -10.070 34.664 -21.798 1.00 0.00 N ATOM 0 H ARG B 8 -9.976 39.686 -26.116 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.291 41.468 -23.808 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.049 39.745 -23.552 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.913 38.509 -24.055 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.493 38.972 -22.075 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.570 40.264 -21.584 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.989 38.277 -20.222 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -11.398 38.619 -21.207 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.387 36.836 -22.830 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.025 36.580 -19.244 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.862 34.824 -19.342 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -10.164 34.676 -22.814 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.939 33.779 -21.308 1.00 0.00 H new ATOM 578 N ARG B 9 -6.860 41.140 -24.036 1.00 0.00 N ATOM 579 CA ARG B 9 -5.382 41.014 -24.071 1.00 0.00 C ATOM 580 C ARG B 9 -4.846 39.955 -23.051 1.00 0.00 C ATOM 581 O ARG B 9 -5.094 40.142 -21.854 1.00 0.00 O ATOM 582 CB ARG B 9 -4.721 42.407 -23.880 1.00 0.00 C ATOM 583 CG ARG B 9 -5.062 43.209 -22.595 1.00 0.00 C ATOM 584 CD ARG B 9 -4.380 44.586 -22.490 1.00 0.00 C ATOM 585 NE ARG B 9 -2.955 44.507 -22.082 1.00 0.00 N ATOM 586 CZ ARG B 9 -1.897 44.626 -22.907 1.00 0.00 C ATOM 587 NH1 ARG B 9 -1.984 44.727 -24.227 1.00 0.00 N ATOM 588 NH2 ARG B 9 -0.693 44.641 -22.375 1.00 0.00 N ATOM 0 H ARG B 9 -7.184 42.022 -23.639 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.101 40.638 -25.055 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.640 42.270 -23.910 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -4.988 43.023 -24.738 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -6.142 43.350 -22.548 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -4.780 42.613 -21.727 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -4.447 45.091 -23.454 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -4.923 45.199 -21.770 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.761 44.349 -21.093 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -2.898 44.717 -24.680 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -1.137 44.814 -24.789 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -0.581 44.564 -21.364 1.00 0.00 H new ATOM 0 HH22 ARG B 9 0.128 44.730 -22.974 1.00 0.00 H new ATOM 602 N PRO B 10 -4.106 38.871 -23.440 1.00 0.00 N ATOM 603 CA PRO B 10 -3.490 37.923 -22.471 1.00 0.00 C ATOM 604 C PRO B 10 -2.240 38.526 -21.764 1.00 0.00 C ATOM 605 O PRO B 10 -1.107 38.406 -22.242 1.00 0.00 O ATOM 606 CB PRO B 10 -3.178 36.679 -23.334 1.00 0.00 C ATOM 607 CG PRO B 10 -4.012 36.838 -24.604 1.00 0.00 C ATOM 608 CD PRO B 10 -4.066 38.349 -24.821 1.00 0.00 C ATOM 0 HA PRO B 10 -4.145 37.680 -21.634 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -2.115 36.621 -23.568 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -3.438 35.761 -22.807 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -3.552 36.329 -25.451 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -5.010 36.416 -24.482 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -3.195 38.712 -25.366 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -4.946 38.645 -25.392 1.00 0.00 H new ATOM 616 N TYR B 11 -2.484 39.219 -20.639 1.00 0.00 N ATOM 617 CA TYR B 11 -1.446 40.006 -19.933 1.00 0.00 C ATOM 618 C TYR B 11 -1.590 39.790 -18.404 1.00 0.00 C ATOM 619 O TYR B 11 -2.692 39.821 -17.843 1.00 0.00 O ATOM 620 CB TYR B 11 -1.565 41.499 -20.346 1.00 0.00 C ATOM 621 CG TYR B 11 -0.444 42.393 -19.792 1.00 0.00 C ATOM 622 CD1 TYR B 11 0.850 42.314 -20.317 1.00 0.00 C ATOM 623 CD2 TYR B 11 -0.705 43.267 -18.731 1.00 0.00 C ATOM 624 CE1 TYR B 11 1.866 43.113 -19.802 1.00 0.00 C ATOM 625 CE2 TYR B 11 0.312 44.070 -18.223 1.00 0.00 C ATOM 626 CZ TYR B 11 1.596 43.993 -18.758 1.00 0.00 C ATOM 627 OH TYR B 11 2.613 44.754 -18.245 1.00 0.00 O ATOM 0 H TYR B 11 -3.400 39.253 -20.191 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.447 39.672 -20.213 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -1.564 41.565 -21.434 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -2.525 41.884 -20.004 1.00 0.00 H new ATOM 0 HD1 TYR B 11 1.061 41.630 -21.126 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -1.696 43.319 -18.306 1.00 0.00 H new ATOM 0 HE1 TYR B 11 2.863 43.050 -20.212 1.00 0.00 H new ATOM 0 HE2 TYR B 11 0.105 44.754 -17.413 1.00 0.00 H new ATOM 0 HH TYR B 11 2.561 44.752 -17.266 1.00 0.00 H new ATOM 637 N ILE B 12 -0.431 39.607 -17.751 1.00 0.00 N ATOM 638 CA ILE B 12 -0.346 39.328 -16.292 1.00 0.00 C ATOM 639 C ILE B 12 0.464 40.458 -15.589 1.00 0.00 C ATOM 640 O ILE B 12 1.592 40.224 -15.156 1.00 0.00 O ATOM 641 CB ILE B 12 0.182 37.869 -16.021 1.00 0.00 C ATOM 642 CG1 ILE B 12 1.546 37.520 -16.703 1.00 0.00 C ATOM 643 CG2 ILE B 12 -0.907 36.818 -16.353 1.00 0.00 C ATOM 644 CD1 ILE B 12 2.252 36.266 -16.173 1.00 0.00 C ATOM 0 H ILE B 12 0.478 39.647 -18.212 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.341 39.345 -15.847 1.00 0.00 H new ATOM 0 HB ILE B 12 0.398 37.837 -14.953 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.375 37.394 -17.772 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.218 38.370 -16.586 1.00 0.00 H new ATOM 0 HG21 ILE B 12 -0.519 35.818 -16.158 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -1.785 36.994 -15.731 1.00 0.00 H new ATOM 0 HG23 ILE B 12 -1.184 36.901 -17.404 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.186 36.118 -16.715 1.00 0.00 H new ATOM 0 HD12 ILE B 12 2.464 36.389 -15.111 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.608 35.398 -16.316 1.00 0.00 H new ATOM 656 N LEU B 13 -0.124 41.671 -15.452 1.00 0.00 N ATOM 657 CA LEU B 13 0.439 42.808 -14.659 1.00 0.00 C ATOM 658 C LEU B 13 1.865 43.277 -15.039 1.00 0.00 C ATOM 659 O LEU B 13 2.019 44.417 -15.523 1.00 0.00 O ATOM 660 CB LEU B 13 0.295 42.597 -13.122 1.00 0.00 C ATOM 661 CG LEU B 13 -1.123 42.826 -12.537 1.00 0.00 C ATOM 662 CD1 LEU B 13 -1.250 42.208 -11.133 1.00 0.00 C ATOM 663 CD2 LEU B 13 -1.483 44.325 -12.489 1.00 0.00 C ATOM 664 OXT LEU B 13 2.839 42.530 -14.822 1.00 0.00 O ATOM 0 H LEU B 13 -1.016 41.898 -15.893 1.00 0.00 H new ATOM 0 HA LEU B 13 -0.197 43.642 -14.956 1.00 0.00 H new ATOM 0 HB2 LEU B 13 0.605 41.580 -12.884 1.00 0.00 H new ATOM 0 HB3 LEU B 13 0.989 43.269 -12.616 1.00 0.00 H new ATOM 0 HG LEU B 13 -1.827 42.328 -13.203 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -2.254 42.384 -10.748 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -1.066 41.135 -11.190 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -0.520 42.667 -10.466 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -2.483 44.446 -12.073 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -0.764 44.852 -11.862 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -1.457 44.738 -13.497 1.00 0.00 H new TER 676 LEU B 13