USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=12 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: A 24 TYR OH : rot 30:sc= 0.145 USER MOD Set 1.2: B 5 ASN : amide:sc= 0.184 X(o=0.33,f=0.076) USER MOD Set 2.1: A 22 TYR OH : rot 30:sc= 0 USER MOD Set 2.2: B 11 TYR OH : rot -76:sc= 1.07 USER MOD Set 3.1: A 13 GLN : amide:sc= 1.5 K(o=2.7,f=0.33) USER MOD Set 3.2: A 15 THR OG1 : rot -128:sc= 1.19 USER MOD Single : A 1 VAL N :NH3+ -178:sc= 0 (180deg=-0.00506) 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 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= 0.0014 X(o=0.0014,f=-0.35) USER MOD Single : B 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 TYR OH : rot -141:sc= 0.644 USER MOD Single : B 6 LYS NZ :NH3+ -131:sc= 0.0147 (180deg=-0.401) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.004 38.971 -16.299 1.00 0.00 N1+ ATOM 2 CA VAL A 1 10.981 39.512 -15.363 1.00 0.00 C ATOM 3 C VAL A 1 9.579 39.562 -16.046 1.00 0.00 C ATOM 4 O VAL A 1 9.465 39.787 -17.258 1.00 0.00 O ATOM 5 CB VAL A 1 11.403 40.882 -14.724 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.610 40.757 -13.766 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.651 42.034 -15.728 1.00 0.00 C ATOM 0 H1 VAL A 1 12.922 38.914 -15.814 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.719 38.021 -16.613 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.086 39.599 -17.124 1.00 0.00 H new ATOM 0 HA VAL A 1 10.908 38.822 -14.522 1.00 0.00 H new ATOM 0 HB VAL A 1 10.518 41.158 -14.150 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.853 41.738 -13.357 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.360 40.076 -12.952 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.470 40.369 -14.312 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.937 42.935 -15.185 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.451 41.754 -16.413 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.740 42.226 -16.294 1.00 0.00 H new ATOM 19 N ARG A 2 8.504 39.386 -15.248 1.00 0.00 N ATOM 20 CA ARG A 2 7.102 39.433 -15.759 1.00 0.00 C ATOM 21 C ARG A 2 6.581 40.893 -15.969 1.00 0.00 C ATOM 22 O ARG A 2 7.009 41.822 -15.274 1.00 0.00 O ATOM 23 CB ARG A 2 6.174 38.554 -14.868 1.00 0.00 C ATOM 24 CG ARG A 2 5.698 39.144 -13.520 1.00 0.00 C ATOM 25 CD ARG A 2 4.754 38.199 -12.753 1.00 0.00 C ATOM 26 NE ARG A 2 4.066 38.957 -11.678 1.00 0.00 N ATOM 27 CZ ARG A 2 2.733 38.996 -11.513 1.00 0.00 C ATOM 28 NH1 ARG A 2 1.894 38.123 -12.058 1.00 0.00 N ATOM 29 NH2 ARG A 2 2.231 39.961 -10.770 1.00 0.00 N ATOM 0 H ARG A 2 8.572 39.210 -14.246 1.00 0.00 H new ATOM 0 HA ARG A 2 7.089 39.000 -16.759 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.290 38.300 -15.453 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.697 37.621 -14.659 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.566 39.365 -12.899 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.188 40.090 -13.703 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.021 37.767 -13.435 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.319 37.371 -12.325 1.00 0.00 H new ATOM 0 HE ARG A 2 4.643 39.483 -11.021 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.252 37.367 -12.641 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.891 38.208 -11.893 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.850 40.649 -10.341 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.223 40.020 -10.624 1.00 0.00 H new ATOM 43 N ARG A 3 5.629 41.074 -16.905 1.00 0.00 N ATOM 44 CA ARG A 3 4.981 42.394 -17.162 1.00 0.00 C ATOM 45 C ARG A 3 3.726 42.553 -16.250 1.00 0.00 C ATOM 46 O ARG A 3 2.629 42.124 -16.621 1.00 0.00 O ATOM 47 CB ARG A 3 4.605 42.530 -18.666 1.00 0.00 C ATOM 48 CG ARG A 3 5.789 42.696 -19.649 1.00 0.00 C ATOM 49 CD ARG A 3 5.379 42.788 -21.134 1.00 0.00 C ATOM 50 NE ARG A 3 4.747 44.086 -21.489 1.00 0.00 N ATOM 51 CZ ARG A 3 3.457 44.248 -21.832 1.00 0.00 C ATOM 52 NH1 ARG A 3 2.554 43.268 -21.822 1.00 0.00 N ATOM 53 NH2 ARG A 3 3.068 45.455 -22.199 1.00 0.00 N ATOM 0 H ARG A 3 5.284 40.324 -17.504 1.00 0.00 H new ATOM 0 HA ARG A 3 5.684 43.192 -16.922 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.036 41.648 -18.959 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.942 43.388 -18.778 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.343 43.596 -19.382 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.469 41.854 -19.524 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.261 42.638 -21.757 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.685 41.979 -21.363 1.00 0.00 H new ATOM 0 HE ARG A 3 5.337 44.918 -21.471 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.827 42.326 -21.542 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.590 43.460 -22.095 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.738 46.224 -22.215 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.097 45.619 -22.467 1.00 0.00 H new ATOM 67 N LEU A 4 3.886 43.190 -15.068 1.00 0.00 N ATOM 68 CA LEU A 4 2.783 43.361 -14.076 1.00 0.00 C ATOM 69 C LEU A 4 1.709 44.363 -14.603 1.00 0.00 C ATOM 70 O LEU A 4 1.970 45.569 -14.691 1.00 0.00 O ATOM 71 CB LEU A 4 3.308 43.849 -12.692 1.00 0.00 C ATOM 72 CG LEU A 4 4.179 42.865 -11.856 1.00 0.00 C ATOM 73 CD1 LEU A 4 5.688 42.996 -12.144 1.00 0.00 C ATOM 74 CD2 LEU A 4 3.935 43.050 -10.344 1.00 0.00 C ATOM 0 H LEU A 4 4.772 43.599 -14.770 1.00 0.00 H new ATOM 0 HA LEU A 4 2.330 42.378 -13.943 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.891 44.755 -12.856 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.446 44.130 -12.087 1.00 0.00 H new ATOM 0 HG LEU A 4 3.867 41.866 -12.162 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.239 42.284 -11.530 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.877 42.789 -13.197 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.017 44.008 -11.909 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.557 42.349 -9.787 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.190 44.070 -10.056 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.885 42.861 -10.119 1.00 0.00 H new ATOM 86 N MET A 5 0.527 43.840 -14.980 1.00 0.00 N ATOM 87 CA MET A 5 -0.489 44.614 -15.738 1.00 0.00 C ATOM 88 C MET A 5 -1.898 44.328 -15.152 1.00 0.00 C ATOM 89 O MET A 5 -2.359 43.183 -15.152 1.00 0.00 O ATOM 90 CB MET A 5 -0.371 44.235 -17.240 1.00 0.00 C ATOM 91 CG MET A 5 -1.025 45.255 -18.181 1.00 0.00 C ATOM 92 SD MET A 5 -0.084 46.797 -18.136 1.00 0.00 S ATOM 93 CE MET A 5 1.125 46.506 -19.441 1.00 0.00 C ATOM 0 H MET A 5 0.246 42.881 -14.774 1.00 0.00 H new ATOM 0 HA MET A 5 -0.322 45.687 -15.649 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.683 44.136 -17.500 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.831 43.260 -17.398 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.054 44.863 -19.198 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.057 45.436 -17.879 1.00 0.00 H new ATOM 0 HE1 MET A 5 1.778 47.374 -19.532 1.00 0.00 H new ATOM 0 HE2 MET A 5 1.721 45.627 -19.195 1.00 0.00 H new ATOM 0 HE3 MET A 5 0.608 46.341 -20.386 1.00 0.00 H new ATOM 103 N PHE A 6 -2.577 45.373 -14.642 1.00 0.00 N ATOM 104 CA PHE A 6 -3.897 45.228 -13.960 1.00 0.00 C ATOM 105 C PHE A 6 -4.732 46.540 -14.027 1.00 0.00 C ATOM 106 O PHE A 6 -5.804 46.527 -14.640 1.00 0.00 O ATOM 107 CB PHE A 6 -3.839 44.553 -12.550 1.00 0.00 C ATOM 108 CG PHE A 6 -2.767 45.015 -11.538 1.00 0.00 C ATOM 109 CD1 PHE A 6 -1.514 44.388 -11.509 1.00 0.00 C ATOM 110 CD2 PHE A 6 -3.039 46.041 -10.626 1.00 0.00 C ATOM 111 CE1 PHE A 6 -0.545 44.793 -10.595 1.00 0.00 C ATOM 112 CE2 PHE A 6 -2.067 46.447 -9.714 1.00 0.00 C ATOM 113 CZ PHE A 6 -0.821 45.824 -9.700 1.00 0.00 C ATOM 0 H PHE A 6 -2.239 46.335 -14.685 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.454 44.492 -14.541 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.813 44.689 -12.081 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.705 43.482 -12.704 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.299 43.586 -12.200 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.007 46.520 -10.629 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.420 44.308 -10.580 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.280 47.245 -9.018 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.068 46.141 -8.994 1.00 0.00 H new ATOM 123 N SER A 7 -4.269 47.655 -13.422 1.00 0.00 N ATOM 124 CA SER A 7 -5.002 48.954 -13.441 1.00 0.00 C ATOM 125 C SER A 7 -4.754 49.747 -14.757 1.00 0.00 C ATOM 126 O SER A 7 -5.690 49.877 -15.552 1.00 0.00 O ATOM 127 CB SER A 7 -4.705 49.759 -12.154 1.00 0.00 C ATOM 128 OG SER A 7 -5.260 49.111 -11.014 1.00 0.00 O ATOM 0 H SER A 7 -3.387 47.688 -12.910 1.00 0.00 H new ATOM 0 HA SER A 7 -6.073 48.752 -13.440 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.628 49.868 -12.028 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.118 50.764 -12.244 1.00 0.00 H new ATOM 0 HG SER A 7 -5.060 49.635 -10.210 1.00 0.00 H new ATOM 134 N TYR A 8 -3.521 50.243 -15.007 1.00 0.00 N ATOM 135 CA TYR A 8 -3.171 50.942 -16.273 1.00 0.00 C ATOM 136 C TYR A 8 -2.644 49.888 -17.290 1.00 0.00 C ATOM 137 O TYR A 8 -1.483 49.471 -17.213 1.00 0.00 O ATOM 138 CB TYR A 8 -2.153 52.078 -15.958 1.00 0.00 C ATOM 139 CG TYR A 8 -1.871 53.040 -17.128 1.00 0.00 C ATOM 140 CD1 TYR A 8 -2.718 54.128 -17.364 1.00 0.00 C ATOM 141 CD2 TYR A 8 -0.770 52.833 -17.968 1.00 0.00 C ATOM 142 CE1 TYR A 8 -2.472 54.993 -18.428 1.00 0.00 C ATOM 143 CE2 TYR A 8 -0.526 53.699 -19.032 1.00 0.00 C ATOM 144 CZ TYR A 8 -1.377 54.777 -19.262 1.00 0.00 C ATOM 145 OH TYR A 8 -1.138 55.626 -20.312 1.00 0.00 O ATOM 0 H TYR A 8 -2.746 50.173 -14.348 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.037 51.420 -16.730 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.527 52.657 -15.113 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.212 51.626 -15.644 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.567 54.298 -16.718 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.107 51.999 -17.791 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.130 55.831 -18.606 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.323 53.534 -19.678 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.335 55.334 -20.792 1.00 0.00 H new ATOM 155 N ILE A 9 -3.514 49.460 -18.227 1.00 0.00 N ATOM 156 CA ILE A 9 -3.209 48.338 -19.163 1.00 0.00 C ATOM 157 C ILE A 9 -2.564 48.955 -20.448 1.00 0.00 C ATOM 158 O ILE A 9 -3.269 49.327 -21.393 1.00 0.00 O ATOM 159 CB ILE A 9 -4.475 47.436 -19.418 1.00 0.00 C ATOM 160 CG1 ILE A 9 -5.097 46.826 -18.119 1.00 0.00 C ATOM 161 CG2 ILE A 9 -4.173 46.275 -20.404 1.00 0.00 C ATOM 162 CD1 ILE A 9 -6.572 46.412 -18.241 1.00 0.00 C ATOM 0 H ILE A 9 -4.438 49.870 -18.363 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.488 47.644 -18.732 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.203 48.121 -19.852 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.512 45.953 -17.829 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.004 47.554 -17.313 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.074 45.679 -20.551 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.849 46.685 -21.361 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.384 45.645 -19.994 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.914 46.001 -17.291 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.175 47.283 -18.497 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.675 45.658 -19.021 1.00 0.00 H new ATOM 174 N SER A 10 -1.217 49.040 -20.463 1.00 0.00 N ATOM 175 CA SER A 10 -0.441 49.602 -21.602 1.00 0.00 C ATOM 176 C SER A 10 -0.067 48.495 -22.639 1.00 0.00 C ATOM 177 O SER A 10 1.068 48.009 -22.681 1.00 0.00 O ATOM 178 CB SER A 10 0.779 50.339 -20.997 1.00 0.00 C ATOM 179 OG SER A 10 1.583 50.924 -22.014 1.00 0.00 O ATOM 0 H SER A 10 -0.632 48.723 -19.690 1.00 0.00 H new ATOM 0 HA SER A 10 -1.032 50.315 -22.177 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.436 51.113 -20.311 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.378 49.639 -20.414 1.00 0.00 H new ATOM 0 HG SER A 10 2.345 51.384 -21.604 1.00 0.00 H new ATOM 185 N ASP A 11 -1.052 48.120 -23.477 1.00 0.00 N ATOM 186 CA ASP A 11 -0.915 47.039 -24.495 1.00 0.00 C ATOM 187 C ASP A 11 -1.605 47.468 -25.827 1.00 0.00 C ATOM 188 O ASP A 11 -2.599 48.204 -25.827 1.00 0.00 O ATOM 189 CB ASP A 11 -1.565 45.727 -23.978 1.00 0.00 C ATOM 190 CG ASP A 11 -0.864 45.012 -22.826 1.00 0.00 C ATOM 191 OD1 ASP A 11 0.324 44.687 -22.983 1.00 0.00 O ATOM 192 OD2 ASP A 11 -1.495 44.753 -21.779 1.00 0.00 O ATOM 0 H ASP A 11 -1.974 48.556 -23.474 1.00 0.00 H new ATOM 0 HA ASP A 11 0.146 46.866 -24.675 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.584 45.955 -23.665 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.636 45.032 -24.815 1.00 0.00 H new ATOM 197 N GLU A 12 -1.084 46.967 -26.968 1.00 0.00 N ATOM 198 CA GLU A 12 -1.538 47.375 -28.331 1.00 0.00 C ATOM 199 C GLU A 12 -2.907 46.718 -28.714 1.00 0.00 C ATOM 200 O GLU A 12 -3.948 47.292 -28.381 1.00 0.00 O ATOM 201 CB GLU A 12 -0.322 47.193 -29.294 1.00 0.00 C ATOM 202 CG GLU A 12 -0.462 47.703 -30.752 1.00 0.00 C ATOM 203 CD GLU A 12 -1.046 46.714 -31.767 1.00 0.00 C ATOM 204 OE1 GLU A 12 -0.652 45.528 -31.752 1.00 0.00 O ATOM 205 OE2 GLU A 12 -1.894 47.120 -32.593 1.00 0.00 O ATOM 0 H GLU A 12 -0.339 46.270 -26.979 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.809 48.429 -28.398 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.536 47.695 -28.846 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.085 46.130 -29.334 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.090 48.594 -30.743 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.523 48.010 -31.102 1.00 0.00 H new ATOM 212 N GLN A 13 -2.923 45.556 -29.395 1.00 0.00 N ATOM 213 CA GLN A 13 -4.169 44.915 -29.910 1.00 0.00 C ATOM 214 C GLN A 13 -4.843 43.963 -28.881 1.00 0.00 C ATOM 215 O GLN A 13 -4.188 43.421 -27.987 1.00 0.00 O ATOM 216 CB GLN A 13 -3.868 44.191 -31.255 1.00 0.00 C ATOM 217 CG GLN A 13 -2.898 42.982 -31.200 1.00 0.00 C ATOM 218 CD GLN A 13 -2.499 42.437 -32.581 1.00 0.00 C ATOM 219 OE1 GLN A 13 -3.031 41.441 -33.065 1.00 0.00 O ATOM 220 NE2 GLN A 13 -1.546 43.066 -33.247 1.00 0.00 N ATOM 0 H GLN A 13 -2.077 45.028 -29.609 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.897 45.708 -30.084 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.814 43.848 -31.675 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.458 44.924 -31.950 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.997 43.277 -30.663 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.364 42.181 -30.626 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.104 43.893 -32.846 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.253 42.724 -34.162 1.00 0.00 H new ATOM 229 N TRP A 14 -6.151 43.723 -29.074 1.00 0.00 N ATOM 230 CA TRP A 14 -6.946 42.761 -28.254 1.00 0.00 C ATOM 231 C TRP A 14 -6.722 41.224 -28.470 1.00 0.00 C ATOM 232 O TRP A 14 -7.241 40.443 -27.666 1.00 0.00 O ATOM 233 CB TRP A 14 -8.456 43.118 -28.385 1.00 0.00 C ATOM 234 CG TRP A 14 -9.117 42.953 -29.770 1.00 0.00 C ATOM 235 CD1 TRP A 14 -9.262 43.978 -30.728 1.00 0.00 C ATOM 236 CD2 TRP A 14 -9.660 41.818 -30.357 1.00 0.00 C ATOM 237 NE1 TRP A 14 -9.871 43.511 -31.907 1.00 0.00 N ATOM 238 CE2 TRP A 14 -10.107 42.169 -31.656 1.00 0.00 C ATOM 239 CE3 TRP A 14 -9.819 40.489 -29.881 1.00 0.00 C ATOM 240 CZ2 TRP A 14 -10.705 41.193 -32.489 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -10.411 39.545 -30.719 1.00 0.00 C ATOM 242 CH2 TRP A 14 -10.847 39.891 -32.004 1.00 0.00 C ATOM 0 H TRP A 14 -6.698 44.185 -29.801 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.560 42.901 -27.244 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -9.008 42.503 -27.675 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.583 44.155 -28.075 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.944 44.999 -30.575 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.089 44.039 -32.752 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.488 40.215 -28.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -11.045 41.450 -33.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.535 38.530 -30.371 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -11.301 39.138 -32.631 1.00 0.00 H new ATOM 253 N THR A 15 -6.022 40.781 -29.536 1.00 0.00 N ATOM 254 CA THR A 15 -6.067 39.370 -30.022 1.00 0.00 C ATOM 255 C THR A 15 -5.545 38.303 -28.994 1.00 0.00 C ATOM 256 O THR A 15 -4.528 38.579 -28.348 1.00 0.00 O ATOM 257 CB THR A 15 -5.304 39.209 -31.371 1.00 0.00 C ATOM 258 OG1 THR A 15 -3.938 39.585 -31.222 1.00 0.00 O ATOM 259 CG2 THR A 15 -5.917 39.977 -32.558 1.00 0.00 C ATOM 0 H THR A 15 -5.410 41.382 -30.087 1.00 0.00 H new ATOM 0 HA THR A 15 -7.129 39.168 -30.164 1.00 0.00 H new ATOM 0 HB THR A 15 -5.391 38.150 -31.616 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.702 40.240 -31.912 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.318 39.804 -33.452 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.935 39.628 -32.731 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.932 41.043 -32.332 1.00 0.00 H new ATOM 267 N PRO A 16 -6.168 37.093 -28.834 1.00 0.00 N ATOM 268 CA PRO A 16 -5.703 36.062 -27.868 1.00 0.00 C ATOM 269 C PRO A 16 -4.471 35.249 -28.378 1.00 0.00 C ATOM 270 O PRO A 16 -4.605 34.162 -28.951 1.00 0.00 O ATOM 271 CB PRO A 16 -6.981 35.223 -27.660 1.00 0.00 C ATOM 272 CG PRO A 16 -7.753 35.327 -28.975 1.00 0.00 C ATOM 273 CD PRO A 16 -7.469 36.752 -29.447 1.00 0.00 C ATOM 0 HA PRO A 16 -5.313 36.473 -26.937 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.737 34.186 -27.429 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.571 35.605 -26.827 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.411 34.589 -29.700 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.820 35.159 -28.828 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.422 36.808 -30.535 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.251 37.440 -29.126 1.00 0.00 H new ATOM 281 N PHE A 17 -3.268 35.802 -28.139 1.00 0.00 N ATOM 282 CA PHE A 17 -1.973 35.209 -28.591 1.00 0.00 C ATOM 283 C PHE A 17 -1.641 33.796 -28.007 1.00 0.00 C ATOM 284 O PHE A 17 -1.255 32.904 -28.767 1.00 0.00 O ATOM 285 CB PHE A 17 -0.794 36.188 -28.301 1.00 0.00 C ATOM 286 CG PHE A 17 -0.856 37.595 -28.933 1.00 0.00 C ATOM 287 CD1 PHE A 17 -0.650 37.765 -30.306 1.00 0.00 C ATOM 288 CD2 PHE A 17 -1.067 38.721 -28.127 1.00 0.00 C ATOM 289 CE1 PHE A 17 -0.641 39.042 -30.862 1.00 0.00 C ATOM 290 CE2 PHE A 17 -1.062 39.997 -28.686 1.00 0.00 C ATOM 291 CZ PHE A 17 -0.837 40.156 -30.050 1.00 0.00 C ATOM 0 H PHE A 17 -3.154 36.676 -27.626 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.099 35.058 -29.663 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.717 36.309 -27.220 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.128 35.711 -28.635 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.497 36.902 -30.938 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.234 38.599 -27.067 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.482 39.168 -31.923 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.233 40.862 -28.062 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.814 41.146 -30.480 1.00 0.00 H new ATOM 301 N LEU A 18 -1.779 33.618 -26.679 1.00 0.00 N ATOM 302 CA LEU A 18 -1.540 32.329 -25.977 1.00 0.00 C ATOM 303 C LEU A 18 -2.739 32.051 -25.022 1.00 0.00 C ATOM 304 O LEU A 18 -3.372 32.975 -24.492 1.00 0.00 O ATOM 305 CB LEU A 18 -0.203 32.381 -25.179 1.00 0.00 C ATOM 306 CG LEU A 18 1.126 32.461 -25.983 1.00 0.00 C ATOM 307 CD1 LEU A 18 2.315 32.704 -25.032 1.00 0.00 C ATOM 308 CD2 LEU A 18 1.391 31.206 -26.840 1.00 0.00 C ATOM 0 H LEU A 18 -2.063 34.370 -26.051 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.459 31.523 -26.706 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.244 33.245 -24.515 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.157 31.495 -24.546 1.00 0.00 H new ATOM 0 HG LEU A 18 1.021 33.301 -26.670 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.238 32.758 -25.610 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.167 33.642 -24.497 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.382 31.885 -24.316 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.333 31.324 -27.376 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.448 30.330 -26.194 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.579 31.076 -27.556 1.00 0.00 H new ATOM 320 N TYR A 19 -3.033 30.755 -24.783 1.00 0.00 N ATOM 321 CA TYR A 19 -4.191 30.331 -23.943 1.00 0.00 C ATOM 322 C TYR A 19 -3.796 30.228 -22.431 1.00 0.00 C ATOM 323 O TYR A 19 -3.749 29.137 -21.853 1.00 0.00 O ATOM 324 CB TYR A 19 -4.771 29.021 -24.563 1.00 0.00 C ATOM 325 CG TYR A 19 -6.211 28.673 -24.137 1.00 0.00 C ATOM 326 CD1 TYR A 19 -7.296 29.193 -24.852 1.00 0.00 C ATOM 327 CD2 TYR A 19 -6.452 27.819 -23.054 1.00 0.00 C ATOM 328 CE1 TYR A 19 -8.600 28.867 -24.487 1.00 0.00 C ATOM 329 CE2 TYR A 19 -7.757 27.503 -22.684 1.00 0.00 C ATOM 330 CZ TYR A 19 -8.830 28.025 -23.402 1.00 0.00 C ATOM 331 OH TYR A 19 -10.115 27.718 -23.035 1.00 0.00 O ATOM 0 H TYR A 19 -2.488 29.978 -25.157 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.983 31.080 -23.949 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.742 29.109 -25.649 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.119 28.191 -24.293 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.121 29.850 -25.691 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.622 27.403 -22.503 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -9.433 29.267 -25.046 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.937 26.853 -21.840 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.099 27.118 -22.260 1.00 0.00 H new ATOM 341 N ASP A 20 -3.534 31.390 -21.796 1.00 0.00 N ATOM 342 CA ASP A 20 -3.115 31.478 -20.370 1.00 0.00 C ATOM 343 C ASP A 20 -4.349 31.886 -19.507 1.00 0.00 C ATOM 344 O ASP A 20 -5.133 31.000 -19.152 1.00 0.00 O ATOM 345 CB ASP A 20 -1.856 32.386 -20.234 1.00 0.00 C ATOM 346 CG ASP A 20 -0.577 31.854 -20.896 1.00 0.00 C ATOM 347 OD1 ASP A 20 0.059 30.933 -20.339 1.00 0.00 O ATOM 348 OD2 ASP A 20 -0.208 32.357 -21.979 1.00 0.00 O ATOM 0 H ASP A 20 -3.606 32.299 -22.254 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.790 30.513 -19.980 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.086 33.361 -20.662 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.656 32.543 -19.174 1.00 0.00 H new ATOM 353 N PHE A 21 -4.538 33.187 -19.190 1.00 0.00 N ATOM 354 CA PHE A 21 -5.661 33.680 -18.344 1.00 0.00 C ATOM 355 C PHE A 21 -6.620 34.573 -19.188 1.00 0.00 C ATOM 356 O PHE A 21 -7.746 34.139 -19.447 1.00 0.00 O ATOM 357 CB PHE A 21 -5.081 34.325 -17.050 1.00 0.00 C ATOM 358 CG PHE A 21 -6.118 34.693 -15.973 1.00 0.00 C ATOM 359 CD1 PHE A 21 -6.674 33.704 -15.152 1.00 0.00 C ATOM 360 CD2 PHE A 21 -6.503 36.025 -15.793 1.00 0.00 C ATOM 361 CE1 PHE A 21 -7.605 34.045 -14.173 1.00 0.00 C ATOM 362 CE2 PHE A 21 -7.432 36.365 -14.813 1.00 0.00 C ATOM 363 CZ PHE A 21 -7.983 35.374 -14.004 1.00 0.00 C ATOM 0 H PHE A 21 -3.918 33.930 -19.512 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.296 32.865 -17.998 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.358 33.636 -16.614 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.535 35.227 -17.327 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.380 32.673 -15.278 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.077 36.796 -16.418 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.034 33.278 -13.545 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.725 37.396 -14.680 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.704 35.637 -13.245 1.00 0.00 H new ATOM 373 N TYR A 22 -6.199 35.785 -19.619 1.00 0.00 N ATOM 374 CA TYR A 22 -7.059 36.698 -20.427 1.00 0.00 C ATOM 375 C TYR A 22 -6.976 36.318 -21.935 1.00 0.00 C ATOM 376 O TYR A 22 -6.051 36.717 -22.644 1.00 0.00 O ATOM 377 CB TYR A 22 -6.670 38.187 -20.190 1.00 0.00 C ATOM 378 CG TYR A 22 -6.981 38.770 -18.799 1.00 0.00 C ATOM 379 CD1 TYR A 22 -8.302 38.981 -18.394 1.00 0.00 C ATOM 380 CD2 TYR A 22 -5.938 39.128 -17.940 1.00 0.00 C ATOM 381 CE1 TYR A 22 -8.578 39.543 -17.149 1.00 0.00 C ATOM 382 CE2 TYR A 22 -6.212 39.684 -16.692 1.00 0.00 C ATOM 383 CZ TYR A 22 -7.530 39.898 -16.300 1.00 0.00 C ATOM 384 OH TYR A 22 -7.801 40.461 -15.081 1.00 0.00 O ATOM 0 H TYR A 22 -5.270 36.158 -19.424 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.093 36.580 -20.104 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.600 38.292 -20.372 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.181 38.795 -20.936 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.114 38.707 -19.050 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.914 38.973 -18.245 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.601 39.703 -16.842 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.402 39.949 -16.029 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.663 40.130 -14.752 1.00 0.00 H new ATOM 394 N HIS A 23 -7.954 35.527 -22.407 1.00 0.00 N ATOM 395 CA HIS A 23 -7.992 35.021 -23.808 1.00 0.00 C ATOM 396 C HIS A 23 -9.438 35.192 -24.353 1.00 0.00 C ATOM 397 O HIS A 23 -10.314 34.357 -24.112 1.00 0.00 O ATOM 398 CB HIS A 23 -7.411 33.578 -23.940 1.00 0.00 C ATOM 399 CG HIS A 23 -7.881 32.495 -22.952 1.00 0.00 C ATOM 400 ND1 HIS A 23 -9.159 31.961 -22.883 1.00 0.00 N ATOM 401 CD2 HIS A 23 -7.098 31.978 -21.907 1.00 0.00 C ATOM 402 CE1 HIS A 23 -9.038 31.182 -21.765 1.00 0.00 C ATOM 403 NE2 HIS A 23 -7.832 31.103 -21.127 1.00 0.00 N1+ ATOM 0 H HIS A 23 -8.742 35.216 -21.839 1.00 0.00 H new ATOM 0 HA HIS A 23 -7.328 35.613 -24.438 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.632 33.224 -24.947 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.326 33.650 -23.859 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.963 32.108 -23.494 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.062 32.230 -21.736 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.889 30.634 -21.389 1.00 0.00 H new ATOM 412 N TYR A 24 -9.680 36.299 -25.079 1.00 0.00 N ATOM 413 CA TYR A 24 -11.024 36.646 -25.605 1.00 0.00 C ATOM 414 C TYR A 24 -10.907 36.744 -27.142 1.00 0.00 C ATOM 415 O TYR A 24 -10.418 37.772 -27.666 1.00 0.00 O ATOM 416 CB TYR A 24 -11.520 37.949 -24.916 1.00 0.00 C ATOM 417 CG TYR A 24 -13.043 38.185 -24.897 1.00 0.00 C ATOM 418 CD1 TYR A 24 -13.748 38.427 -26.083 1.00 0.00 C ATOM 419 CD2 TYR A 24 -13.724 38.240 -23.675 1.00 0.00 C ATOM 420 CE1 TYR A 24 -15.112 38.705 -26.046 1.00 0.00 C ATOM 421 CE2 TYR A 24 -15.087 38.523 -23.640 1.00 0.00 C ATOM 422 CZ TYR A 24 -15.779 38.751 -24.826 1.00 0.00 C ATOM 423 OH TYR A 24 -17.122 39.010 -24.802 1.00 0.00 O ATOM 424 OXT TYR A 24 -11.307 35.781 -27.833 1.00 0.00 O ATOM 0 H TYR A 24 -8.958 36.978 -25.319 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.775 35.889 -25.381 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.163 37.946 -23.886 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.050 38.797 -25.414 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.231 38.398 -27.031 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.189 38.062 -22.754 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.652 38.885 -26.964 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.606 38.566 -22.694 1.00 0.00 H new ATOM 0 HH TYR A 24 -17.534 38.676 -25.626 1.00 0.00 H new TER 434 TYR A 24 HETATM 435 N PCA B 1 -28.134 42.814 -21.139 1.00 0.00 N1+ HETATM 436 CA PCA B 1 -28.120 43.209 -19.723 1.00 0.00 C HETATM 437 CB PCA B 1 -28.589 41.901 -19.045 1.00 0.00 C HETATM 438 CG PCA B 1 -29.373 41.140 -20.120 1.00 0.00 C HETATM 439 CD PCA B 1 -28.780 41.695 -21.399 1.00 0.00 C HETATM 440 OE PCA B 1 -28.847 41.159 -22.503 1.00 0.00 O HETATM 441 C PCA B 1 -26.757 43.794 -19.254 1.00 0.00 C HETATM 442 O PCA B 1 -25.870 44.077 -20.069 1.00 0.00 O HETATM 0 H2 PCA B 1 -29.070 42.433 -21.384 1.00 0.00 H new HETATM 0 HA PCA B 1 -28.763 44.052 -19.468 1.00 0.00 H new HETATM 0 HB2 PCA B 1 -27.740 41.316 -18.691 1.00 0.00 H new HETATM 0 HB3 PCA B 1 -29.215 42.111 -18.178 1.00 0.00 H new HETATM 0 HG2 PCA B 1 -29.233 40.062 -20.040 1.00 0.00 H new HETATM 0 HG3 PCA B 1 -30.445 41.328 -20.053 1.00 0.00 H new ATOM 449 N LEU B 2 -26.605 44.007 -17.929 1.00 0.00 N ATOM 450 CA LEU B 2 -25.390 44.646 -17.346 1.00 0.00 C ATOM 451 C LEU B 2 -24.278 43.574 -17.117 1.00 0.00 C ATOM 452 O LEU B 2 -24.163 42.981 -16.040 1.00 0.00 O ATOM 453 CB LEU B 2 -25.801 45.444 -16.066 1.00 0.00 C ATOM 454 CG LEU B 2 -24.864 46.572 -15.538 1.00 0.00 C ATOM 455 CD1 LEU B 2 -23.500 46.081 -15.015 1.00 0.00 C ATOM 456 CD2 LEU B 2 -24.682 47.733 -16.538 1.00 0.00 C ATOM 0 H LEU B 2 -27.307 43.747 -17.236 1.00 0.00 H new ATOM 0 HA LEU B 2 -24.953 45.370 -18.034 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -26.776 45.891 -16.258 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -25.934 44.723 -15.259 1.00 0.00 H new ATOM 0 HG LEU B 2 -25.401 46.960 -14.672 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -22.915 46.933 -14.668 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -23.655 45.387 -14.189 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -22.963 45.575 -15.818 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -24.019 48.483 -16.108 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -24.248 47.352 -17.462 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -25.651 48.185 -16.751 1.00 0.00 H new ATOM 468 N TYR B 3 -23.467 43.354 -18.166 1.00 0.00 N ATOM 469 CA TYR B 3 -22.320 42.406 -18.156 1.00 0.00 C ATOM 470 C TYR B 3 -21.132 43.084 -18.895 1.00 0.00 C ATOM 471 O TYR B 3 -21.286 43.587 -20.015 1.00 0.00 O ATOM 472 CB TYR B 3 -22.668 40.987 -18.713 1.00 0.00 C ATOM 473 CG TYR B 3 -23.572 40.842 -19.963 1.00 0.00 C ATOM 474 CD1 TYR B 3 -23.134 41.231 -21.234 1.00 0.00 C ATOM 475 CD2 TYR B 3 -24.856 40.299 -19.823 1.00 0.00 C ATOM 476 CE1 TYR B 3 -23.974 41.111 -22.338 1.00 0.00 C ATOM 477 CE2 TYR B 3 -25.687 40.160 -20.931 1.00 0.00 C ATOM 478 CZ TYR B 3 -25.252 40.582 -22.185 1.00 0.00 C ATOM 479 OH TYR B 3 -26.090 40.507 -23.268 1.00 0.00 O ATOM 0 H TYR B 3 -23.584 43.831 -19.060 1.00 0.00 H new ATOM 0 HA TYR B 3 -22.038 42.202 -17.123 1.00 0.00 H new ATOM 0 HB2 TYR B 3 -21.725 40.487 -18.936 1.00 0.00 H new ATOM 0 HB3 TYR B 3 -23.142 40.429 -17.905 1.00 0.00 H new ATOM 0 HD1 TYR B 3 -22.137 41.627 -21.359 1.00 0.00 H new ATOM 0 HD2 TYR B 3 -25.203 39.986 -18.849 1.00 0.00 H new ATOM 0 HE1 TYR B 3 -23.634 41.428 -23.313 1.00 0.00 H new ATOM 0 HE2 TYR B 3 -26.669 39.725 -20.818 1.00 0.00 H new ATOM 0 HH TYR B 3 -27.004 40.727 -22.990 1.00 0.00 H new ATOM 489 N GLU B 4 -19.942 43.095 -18.258 1.00 0.00 N ATOM 490 CA GLU B 4 -18.736 43.788 -18.799 1.00 0.00 C ATOM 491 C GLU B 4 -17.920 42.862 -19.758 1.00 0.00 C ATOM 492 O GLU B 4 -16.829 42.386 -19.427 1.00 0.00 O ATOM 493 CB GLU B 4 -17.947 44.353 -17.578 1.00 0.00 C ATOM 494 CG GLU B 4 -16.723 45.258 -17.861 1.00 0.00 C ATOM 495 CD GLU B 4 -16.967 46.542 -18.661 1.00 0.00 C ATOM 496 OE1 GLU B 4 -18.074 47.124 -18.593 1.00 0.00 O ATOM 497 OE2 GLU B 4 -16.027 46.986 -19.356 1.00 0.00 O ATOM 0 H GLU B 4 -19.783 42.631 -17.363 1.00 0.00 H new ATOM 0 HA GLU B 4 -19.002 44.627 -19.442 1.00 0.00 H new ATOM 0 HB2 GLU B 4 -18.646 44.919 -16.962 1.00 0.00 H new ATOM 0 HB3 GLU B 4 -17.607 43.508 -16.980 1.00 0.00 H new ATOM 0 HG2 GLU B 4 -16.281 45.536 -16.904 1.00 0.00 H new ATOM 0 HG3 GLU B 4 -15.981 44.664 -18.395 1.00 0.00 H new ATOM 504 N ASN B 5 -18.474 42.640 -20.966 1.00 0.00 N ATOM 505 CA ASN B 5 -17.878 41.758 -22.004 1.00 0.00 C ATOM 506 C ASN B 5 -17.085 42.628 -23.016 1.00 0.00 C ATOM 507 O ASN B 5 -17.653 43.172 -23.970 1.00 0.00 O ATOM 508 CB ASN B 5 -19.013 40.936 -22.686 1.00 0.00 C ATOM 509 CG ASN B 5 -19.443 39.676 -21.908 1.00 0.00 C ATOM 510 OD1 ASN B 5 -20.250 39.737 -20.982 1.00 0.00 O ATOM 511 ND2 ASN B 5 -18.908 38.516 -22.258 1.00 0.00 N ATOM 0 H ASN B 5 -19.353 43.068 -21.257 1.00 0.00 H new ATOM 0 HA ASN B 5 -17.178 41.049 -21.561 1.00 0.00 H new ATOM 0 HB2 ASN B 5 -19.882 41.580 -22.819 1.00 0.00 H new ATOM 0 HB3 ASN B 5 -18.682 40.638 -23.681 1.00 0.00 H new ATOM 0 HD21 ASN B 5 -19.165 37.665 -21.758 1.00 0.00 H new ATOM 0 HD22 ASN B 5 -18.239 38.474 -23.027 1.00 0.00 H new ATOM 518 N LYS B 6 -15.765 42.746 -22.779 1.00 0.00 N ATOM 519 CA LYS B 6 -14.837 43.525 -23.646 1.00 0.00 C ATOM 520 C LYS B 6 -13.660 42.604 -24.124 1.00 0.00 C ATOM 521 O LYS B 6 -13.192 41.784 -23.323 1.00 0.00 O ATOM 522 CB LYS B 6 -14.263 44.768 -22.907 1.00 0.00 C ATOM 523 CG LYS B 6 -15.258 45.817 -22.356 1.00 0.00 C ATOM 524 CD LYS B 6 -16.204 46.470 -23.393 1.00 0.00 C ATOM 525 CE LYS B 6 -16.989 47.703 -22.897 1.00 0.00 C ATOM 526 NZ LYS B 6 -17.874 47.423 -21.752 1.00 0.00 N1+ ATOM 0 H LYS B 6 -15.304 42.307 -21.982 1.00 0.00 H new ATOM 0 HA LYS B 6 -15.404 43.880 -24.506 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -13.661 44.410 -22.072 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -13.586 45.279 -23.592 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.867 45.341 -21.588 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -14.688 46.607 -21.867 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.615 46.762 -24.262 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -16.918 45.719 -23.730 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.282 48.483 -22.616 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -17.587 48.096 -23.719 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.821 47.809 -21.943 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.941 46.395 -21.609 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.485 47.867 -20.896 1.00 0.00 H new ATOM 540 N PRO B 7 -13.114 42.711 -25.374 1.00 0.00 N ATOM 541 CA PRO B 7 -12.023 41.823 -25.856 1.00 0.00 C ATOM 542 C PRO B 7 -10.623 42.146 -25.241 1.00 0.00 C ATOM 543 O PRO B 7 -10.125 43.271 -25.358 1.00 0.00 O ATOM 544 CB PRO B 7 -12.111 42.008 -27.381 1.00 0.00 C ATOM 545 CG PRO B 7 -12.672 43.413 -27.596 1.00 0.00 C ATOM 546 CD PRO B 7 -13.656 43.582 -26.439 1.00 0.00 C ATOM 0 HA PRO B 7 -12.141 40.784 -25.549 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -11.130 41.903 -27.845 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -12.759 41.255 -27.830 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -11.886 44.168 -27.569 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -13.168 43.504 -28.562 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -13.714 44.621 -26.113 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -14.664 43.281 -26.726 1.00 0.00 H new ATOM 554 N ARG B 8 -10.030 41.142 -24.567 1.00 0.00 N ATOM 555 CA ARG B 8 -8.797 41.306 -23.747 1.00 0.00 C ATOM 556 C ARG B 8 -7.697 40.313 -24.228 1.00 0.00 C ATOM 557 O ARG B 8 -7.896 39.093 -24.249 1.00 0.00 O ATOM 558 CB ARG B 8 -9.113 41.054 -22.243 1.00 0.00 C ATOM 559 CG ARG B 8 -10.013 42.115 -21.567 1.00 0.00 C ATOM 560 CD ARG B 8 -10.385 41.792 -20.100 1.00 0.00 C ATOM 561 NE ARG B 8 -9.849 42.775 -19.126 1.00 0.00 N ATOM 562 CZ ARG B 8 -10.465 43.915 -18.752 1.00 0.00 C ATOM 563 NH1 ARG B 8 -11.656 44.299 -19.203 1.00 0.00 N ATOM 564 NH2 ARG B 8 -9.848 44.701 -17.889 1.00 0.00 N ATOM 0 H ARG B 8 -10.388 40.187 -24.571 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.433 42.326 -23.867 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.594 40.081 -22.149 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.172 40.999 -21.696 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.504 43.079 -21.597 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.930 42.220 -22.147 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.470 41.755 -20.008 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.010 40.800 -19.848 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.942 42.572 -18.706 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -12.159 43.718 -19.873 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -12.066 45.175 -18.879 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.932 44.439 -17.525 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.287 45.570 -17.586 1.00 0.00 H new ATOM 578 N ARG B 9 -6.509 40.861 -24.547 1.00 0.00 N ATOM 579 CA ARG B 9 -5.272 40.070 -24.828 1.00 0.00 C ATOM 580 C ARG B 9 -4.623 39.424 -23.543 1.00 0.00 C ATOM 581 O ARG B 9 -4.972 39.862 -22.442 1.00 0.00 O ATOM 582 CB ARG B 9 -4.280 40.988 -25.613 1.00 0.00 C ATOM 583 CG ARG B 9 -3.391 41.996 -24.834 1.00 0.00 C ATOM 584 CD ARG B 9 -4.109 43.177 -24.149 1.00 0.00 C ATOM 585 NE ARG B 9 -4.548 44.188 -25.140 1.00 0.00 N ATOM 586 CZ ARG B 9 -5.061 45.392 -24.837 1.00 0.00 C ATOM 587 NH1 ARG B 9 -5.384 45.775 -23.607 1.00 0.00 N ATOM 588 NH2 ARG B 9 -5.236 46.252 -25.819 1.00 0.00 N ATOM 0 H ARG B 9 -6.368 41.869 -24.620 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.539 39.207 -25.438 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.615 40.339 -26.183 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -4.864 41.558 -26.335 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.842 41.444 -24.071 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.654 42.403 -25.526 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -4.973 42.809 -23.595 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.440 43.641 -23.424 1.00 0.00 H new ATOM 0 HE ARG B 9 -4.453 43.951 -26.128 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -5.246 45.139 -22.822 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -5.770 46.706 -23.447 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -4.984 45.995 -26.773 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -5.623 47.175 -25.625 1.00 0.00 H new ATOM 602 N PRO B 10 -3.667 38.442 -23.607 1.00 0.00 N ATOM 603 CA PRO B 10 -3.041 37.828 -22.397 1.00 0.00 C ATOM 604 C PRO B 10 -2.012 38.739 -21.653 1.00 0.00 C ATOM 605 O PRO B 10 -0.797 38.641 -21.854 1.00 0.00 O ATOM 606 CB PRO B 10 -2.445 36.516 -22.958 1.00 0.00 C ATOM 607 CG PRO B 10 -2.191 36.795 -24.438 1.00 0.00 C ATOM 608 CD PRO B 10 -3.368 37.679 -24.835 1.00 0.00 C ATOM 0 HA PRO B 10 -3.760 37.661 -21.595 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -1.522 36.250 -22.443 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -3.134 35.682 -22.827 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -1.238 37.300 -24.594 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -2.164 35.875 -25.022 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -3.111 38.339 -25.663 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -4.224 37.085 -25.155 1.00 0.00 H new ATOM 616 N TYR B 11 -2.539 39.603 -20.766 1.00 0.00 N ATOM 617 CA TYR B 11 -1.734 40.530 -19.928 1.00 0.00 C ATOM 618 C TYR B 11 -1.603 39.949 -18.485 1.00 0.00 C ATOM 619 O TYR B 11 -2.613 39.662 -17.834 1.00 0.00 O ATOM 620 CB TYR B 11 -2.327 41.969 -20.027 1.00 0.00 C ATOM 621 CG TYR B 11 -3.706 42.276 -19.395 1.00 0.00 C ATOM 622 CD1 TYR B 11 -3.778 42.542 -18.025 1.00 0.00 C ATOM 623 CD2 TYR B 11 -4.875 42.314 -20.159 1.00 0.00 C ATOM 624 CE1 TYR B 11 -4.999 42.820 -17.421 1.00 0.00 C ATOM 625 CE2 TYR B 11 -6.104 42.588 -19.555 1.00 0.00 C ATOM 626 CZ TYR B 11 -6.156 42.832 -18.182 1.00 0.00 C ATOM 627 OH TYR B 11 -7.354 43.024 -17.550 1.00 0.00 O ATOM 0 H TYR B 11 -3.543 39.683 -20.605 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.710 40.619 -20.291 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -1.604 42.650 -19.578 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -2.390 42.223 -21.085 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -2.877 42.532 -17.430 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -4.828 42.131 -21.222 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -5.045 43.026 -16.362 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -7.008 42.611 -20.146 1.00 0.00 H new ATOM 0 HH TYR B 11 -7.618 42.199 -17.091 1.00 0.00 H new ATOM 637 N ILE B 12 -0.365 39.749 -17.988 1.00 0.00 N ATOM 638 CA ILE B 12 -0.117 38.986 -16.725 1.00 0.00 C ATOM 639 C ILE B 12 -0.287 39.892 -15.459 1.00 0.00 C ATOM 640 O ILE B 12 0.539 40.764 -15.182 1.00 0.00 O ATOM 641 CB ILE B 12 1.220 38.163 -16.807 1.00 0.00 C ATOM 642 CG1 ILE B 12 1.324 37.126 -15.650 1.00 0.00 C ATOM 643 CG2 ILE B 12 2.512 39.012 -16.918 1.00 0.00 C ATOM 644 CD1 ILE B 12 2.393 36.034 -15.811 1.00 0.00 C ATOM 0 H ILE B 12 0.483 40.100 -18.433 1.00 0.00 H new ATOM 0 HA ILE B 12 -0.891 38.227 -16.607 1.00 0.00 H new ATOM 0 HB ILE B 12 1.155 37.631 -17.756 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.522 37.665 -14.724 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.354 36.642 -15.536 1.00 0.00 H new ATOM 0 HG21 ILE B 12 3.378 38.352 -16.969 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.469 39.624 -17.819 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.599 39.658 -16.044 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.371 35.372 -14.945 1.00 0.00 H new ATOM 0 HD12 ILE B 12 2.191 35.457 -16.714 1.00 0.00 H new ATOM 0 HD13 ILE B 12 3.377 36.497 -15.889 1.00 0.00 H new ATOM 656 N LEU B 13 -1.370 39.647 -14.697 1.00 0.00 N ATOM 657 CA LEU B 13 -1.734 40.429 -13.485 1.00 0.00 C ATOM 658 C LEU B 13 -0.997 40.009 -12.202 1.00 0.00 C ATOM 659 O LEU B 13 -0.494 40.905 -11.489 1.00 0.00 O ATOM 660 CB LEU B 13 -3.273 40.433 -13.259 1.00 0.00 C ATOM 661 CG LEU B 13 -4.004 39.143 -12.765 1.00 0.00 C ATOM 662 CD1 LEU B 13 -5.467 39.468 -12.417 1.00 0.00 C ATOM 663 CD2 LEU B 13 -3.949 37.954 -13.747 1.00 0.00 C ATOM 664 OXT LEU B 13 -0.958 38.800 -11.875 1.00 0.00 O ATOM 0 H LEU B 13 -2.028 38.895 -14.902 1.00 0.00 H new ATOM 0 HA LEU B 13 -1.396 41.444 -13.695 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -3.491 41.222 -12.539 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -3.736 40.725 -14.202 1.00 0.00 H new ATOM 0 HG LEU B 13 -3.458 38.818 -11.879 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -5.969 38.563 -12.074 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -5.495 40.220 -11.628 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -5.975 39.851 -13.302 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -4.482 37.104 -13.320 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -4.416 38.239 -14.690 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -2.910 37.678 -13.926 1.00 0.00 H new TER 676 LEU B 13