USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 256 hydrogens (15 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: A 17 CGU HN2 : A 17 CGU N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 17 CGU H : A 17 CGU N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 21 CGU HN2 : A 21 CGU N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 21 CGU H : A 21 CGU N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 24 CGU H : A 24 CGU N : A 23 CYS C :(H bumps) USER MOD Set 1.1: A 26 ASN : amide:sc= -1.83 K(o=-1.7,f=-5.3!) USER MOD Set 1.2: A 46 TYR OH : rot 180:sc= 0.0956 USER MOD Set 2.1: A 21 CGUOE12 : rot 165:sc= 0 USER MOD Set 2.2: A 24 CGUOE22 : rot 136:sc= 0.0168 USER MOD Single : A 17 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 17 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= -2.6 (180deg=-2.66) USER MOD Single : A 21 CGUOE22 : rot 40:sc= 0.007 USER MOD Single : A 24 CGUOE12 : rot -101:sc= 0.395 USER MOD Single : A 35 HIS : no HE2:sc= -3.31 K(o=-3.3,f=-2.1!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 110:sc= 0.0132 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 16 8.324 -0.848 -1.232 1.00 0.00 N ATOM 2 CA LEU A 16 7.235 -0.360 -2.076 1.00 0.00 C ATOM 3 C LEU A 16 7.283 1.166 -2.197 1.00 0.00 C ATOM 4 O LEU A 16 7.161 1.708 -3.297 1.00 0.00 O ATOM 5 CB LEU A 16 5.887 -0.824 -1.503 1.00 0.00 C ATOM 6 CG LEU A 16 4.649 -0.539 -2.362 1.00 0.00 C ATOM 7 CD1 LEU A 16 4.298 0.939 -2.336 1.00 0.00 C ATOM 8 CD2 LEU A 16 4.867 -1.009 -3.794 1.00 0.00 C ATOM 0 HA LEU A 16 7.351 -0.774 -3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.942 -1.898 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.746 -0.349 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 16 3.812 -1.095 -1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.417 1.115 -2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.090 1.246 -1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.135 1.519 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.977 -0.797 -4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.721 -0.485 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.060 -2.082 -3.799 1.00 0.00 H new HETATM 20 N CGU A 17 7.477 1.849 -1.059 1.00 0.00 N HETATM 21 CA CGU A 17 7.560 3.314 -1.023 1.00 0.00 C HETATM 22 C CGU A 17 6.212 3.964 -1.344 1.00 0.00 C HETATM 23 O CGU A 17 5.445 3.451 -2.155 1.00 0.00 O HETATM 24 CB CGU A 17 8.625 3.818 -2.009 1.00 0.00 C HETATM 25 CG CGU A 17 9.818 4.402 -1.244 1.00 0.00 C HETATM 26 CD1 CGU A 17 10.856 4.934 -2.235 1.00 0.00 C HETATM 27 CD2 CGU A 17 10.453 3.319 -0.366 1.00 0.00 C HETATM 28 OE11 CGU A 17 10.985 4.313 -3.313 1.00 0.00 O HETATM 29 OE12 CGU A 17 11.496 5.952 -1.893 1.00 0.00 O HETATM 30 OE21 CGU A 17 10.877 2.295 -0.945 1.00 0.00 O HETATM 31 OE22 CGU A 17 10.499 3.541 0.863 1.00 0.00 O HETATM 0 HE22 CGU A 17 10.922 2.782 1.317 1.00 0.00 H new HETATM 0 HE12 CGU A 17 12.277 6.059 -2.476 1.00 0.00 H new HETATM 0 HG CGU A 17 9.471 5.219 -0.611 1.00 0.00 H new HETATM 0 HB3 CGU A 17 8.958 2.999 -2.647 1.00 0.00 H new HETATM 0 HB2 CGU A 17 8.196 4.577 -2.663 1.00 0.00 H new HETATM 0 HA CGU A 17 7.842 3.598 -0.009 1.00 0.00 H new ATOM 37 N PRO A 18 5.910 5.118 -0.713 1.00 0.00 N ATOM 38 CA PRO A 18 4.652 5.841 -0.946 1.00 0.00 C ATOM 39 C PRO A 18 4.566 6.394 -2.370 1.00 0.00 C ATOM 40 O PRO A 18 4.922 7.546 -2.627 1.00 0.00 O ATOM 41 CB PRO A 18 4.695 6.977 0.083 1.00 0.00 C ATOM 42 CG PRO A 18 6.141 7.170 0.380 1.00 0.00 C ATOM 43 CD PRO A 18 6.772 5.811 0.263 1.00 0.00 C ATOM 0 HA PRO A 18 3.779 5.197 -0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.248 7.888 -0.315 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.138 6.716 0.983 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.593 7.872 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.283 7.581 1.379 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.803 5.875 -0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.791 5.293 1.222 1.00 0.00 H new ATOM 51 N LYS A 19 4.102 5.552 -3.294 1.00 0.00 N ATOM 52 CA LYS A 19 3.977 5.935 -4.700 1.00 0.00 C ATOM 53 C LYS A 19 2.516 6.042 -5.149 1.00 0.00 C ATOM 54 O LYS A 19 2.241 6.554 -6.235 1.00 0.00 O ATOM 55 CB LYS A 19 4.737 4.943 -5.595 1.00 0.00 C ATOM 56 CG LYS A 19 4.456 3.471 -5.299 1.00 0.00 C ATOM 57 CD LYS A 19 3.008 3.091 -5.566 1.00 0.00 C ATOM 58 CE LYS A 19 2.770 1.609 -5.327 1.00 0.00 C ATOM 59 NZ LYS A 19 1.342 1.232 -5.525 1.00 0.00 N ATOM 0 H LYS A 19 3.806 4.597 -3.093 1.00 0.00 H new ATOM 0 HA LYS A 19 4.419 6.926 -4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.483 5.145 -6.635 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.807 5.123 -5.487 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.110 2.849 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.698 3.260 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.352 3.675 -4.920 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.748 3.341 -6.595 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.395 1.028 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.075 1.352 -4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.222 0.217 -5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.745 1.779 -4.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.062 1.437 -6.505 1.00 0.00 H new ATOM 73 N ARG A 20 1.581 5.562 -4.322 1.00 0.00 N ATOM 74 CA ARG A 20 0.162 5.617 -4.665 1.00 0.00 C ATOM 75 C ARG A 20 -0.495 6.881 -4.097 1.00 0.00 C ATOM 76 O ARG A 20 -1.670 6.871 -3.722 1.00 0.00 O ATOM 77 CB ARG A 20 -0.550 4.356 -4.160 1.00 0.00 C ATOM 78 CG ARG A 20 -1.938 4.160 -4.750 1.00 0.00 C ATOM 79 CD ARG A 20 -2.531 2.812 -4.370 1.00 0.00 C ATOM 80 NE ARG A 20 -2.745 2.681 -2.928 1.00 0.00 N ATOM 81 CZ ARG A 20 -3.272 1.599 -2.348 1.00 0.00 C ATOM 82 NH1 ARG A 20 -3.640 0.551 -3.081 1.00 0.00 N ATOM 83 NH2 ARG A 20 -3.431 1.566 -1.029 1.00 0.00 N ATOM 0 H ARG A 20 1.782 5.135 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 20 0.071 5.658 -5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.062 3.485 -4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.630 4.405 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.596 4.957 -4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.886 4.240 -5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.480 2.677 -4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.866 2.018 -4.709 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.476 3.462 -2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.521 0.570 -4.094 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.042 -0.271 -2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.151 2.366 -0.461 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.833 0.741 -0.584 1.00 0.00 H new HETATM 97 N CGU A 21 0.269 7.976 -4.056 1.00 0.00 N HETATM 98 CA CGU A 21 -0.238 9.251 -3.556 1.00 0.00 C HETATM 99 C CGU A 21 -1.147 9.905 -4.593 1.00 0.00 C HETATM 100 O CGU A 21 -2.127 10.564 -4.243 1.00 0.00 O HETATM 101 CB CGU A 21 0.922 10.192 -3.204 1.00 0.00 C HETATM 102 CG CGU A 21 1.733 9.611 -2.040 1.00 0.00 C HETATM 103 CD1 CGU A 21 0.840 9.462 -0.804 1.00 0.00 C HETATM 104 CD2 CGU A 21 2.910 10.536 -1.718 1.00 0.00 C HETATM 105 OE11 CGU A 21 0.136 10.445 -0.490 1.00 0.00 O HETATM 106 OE12 CGU A 21 0.883 8.366 -0.204 1.00 0.00 O HETATM 107 OE21 CGU A 21 4.019 9.995 -1.521 1.00 0.00 O HETATM 108 OE22 CGU A 21 2.674 11.763 -1.676 1.00 0.00 O HETATM 0 HE22 CGU A 21 1.805 11.915 -1.249 1.00 0.00 H new HETATM 0 HE12 CGU A 21 0.473 8.461 0.681 1.00 0.00 H new HETATM 0 HG CGU A 21 2.113 8.630 -2.325 1.00 0.00 H new HETATM 0 HB3 CGU A 21 1.565 10.331 -4.073 1.00 0.00 H new HETATM 0 HB2 CGU A 21 0.535 11.175 -2.934 1.00 0.00 H new HETATM 0 HA CGU A 21 -0.817 9.059 -2.652 1.00 0.00 H new ATOM 114 N VAL A 22 -0.821 9.704 -5.874 1.00 0.00 N ATOM 115 CA VAL A 22 -1.614 10.259 -6.968 1.00 0.00 C ATOM 116 C VAL A 22 -3.012 9.643 -6.979 1.00 0.00 C ATOM 117 O VAL A 22 -4.005 10.350 -7.157 1.00 0.00 O ATOM 118 CB VAL A 22 -0.943 10.018 -8.338 1.00 0.00 C ATOM 119 CG1 VAL A 22 -1.760 10.645 -9.459 1.00 0.00 C ATOM 120 CG2 VAL A 22 0.480 10.559 -8.341 1.00 0.00 C ATOM 0 H VAL A 22 -0.012 9.160 -6.176 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.685 11.334 -6.802 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.901 8.943 -8.511 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.268 10.462 -10.414 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.756 10.203 -9.474 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.842 11.719 -9.293 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.935 10.379 -9.315 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.462 11.630 -8.141 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.062 10.055 -7.570 1.00 0.00 H new ATOM 130 N CYS A 23 -3.077 8.322 -6.776 1.00 0.00 N ATOM 131 CA CYS A 23 -4.350 7.599 -6.749 1.00 0.00 C ATOM 132 C CYS A 23 -5.332 8.238 -5.768 1.00 0.00 C ATOM 133 O CYS A 23 -6.537 8.265 -6.021 1.00 0.00 O ATOM 134 CB CYS A 23 -4.122 6.131 -6.382 1.00 0.00 C ATOM 135 SG CYS A 23 -3.183 5.198 -7.630 1.00 0.00 S ATOM 0 H CYS A 23 -2.259 7.732 -6.628 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.784 7.654 -7.747 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.592 6.082 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.088 5.649 -6.233 1.00 0.00 H new HETATM 140 N CGU A 24 -4.811 8.763 -4.656 1.00 0.00 N HETATM 141 CA CGU A 24 -5.648 9.418 -3.648 1.00 0.00 C HETATM 142 C CGU A 24 -6.551 10.472 -4.296 1.00 0.00 C HETATM 143 O CGU A 24 -7.678 10.693 -3.849 1.00 0.00 O HETATM 144 CB CGU A 24 -4.779 10.071 -2.565 1.00 0.00 C HETATM 145 CG CGU A 24 -3.882 9.017 -1.902 1.00 0.00 C HETATM 146 CD1 CGU A 24 -4.747 7.941 -1.236 1.00 0.00 C HETATM 147 CD2 CGU A 24 -2.983 9.685 -0.856 1.00 0.00 C HETATM 148 OE11 CGU A 24 -5.724 8.334 -0.563 1.00 0.00 O HETATM 149 OE12 CGU A 24 -4.410 6.751 -1.417 1.00 0.00 O HETATM 150 OE21 CGU A 24 -2.701 10.890 -1.036 1.00 0.00 O HETATM 151 OE22 CGU A 24 -2.596 8.975 0.098 1.00 0.00 O HETATM 0 HE22 CGU A 24 -1.643 9.138 0.261 1.00 0.00 H new HETATM 0 HE12 CGU A 24 -4.984 6.349 -2.102 1.00 0.00 H new HETATM 0 HN2 CGU A 24 -4.154 8.034 -4.378 1.00 0.00 H new HETATM 0 HG CGU A 24 -3.257 8.550 -2.663 1.00 0.00 H new HETATM 0 HB3 CGU A 24 -4.165 10.857 -3.005 1.00 0.00 H new HETATM 0 HB2 CGU A 24 -5.413 10.544 -1.815 1.00 0.00 H new HETATM 0 HA CGU A 24 -6.275 8.656 -3.185 1.00 0.00 H new ATOM 157 N LEU A 25 -6.050 11.105 -5.361 1.00 0.00 N ATOM 158 CA LEU A 25 -6.808 12.120 -6.087 1.00 0.00 C ATOM 159 C LEU A 25 -7.701 11.474 -7.146 1.00 0.00 C ATOM 160 O LEU A 25 -8.891 11.784 -7.231 1.00 0.00 O ATOM 161 CB LEU A 25 -5.864 13.135 -6.746 1.00 0.00 C ATOM 162 CG LEU A 25 -5.051 14.009 -5.782 1.00 0.00 C ATOM 163 CD1 LEU A 25 -5.973 14.762 -4.835 1.00 0.00 C ATOM 164 CD2 LEU A 25 -4.049 13.168 -5.003 1.00 0.00 C ATOM 0 H LEU A 25 -5.119 10.929 -5.738 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.439 12.644 -5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.171 12.594 -7.390 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.454 13.788 -7.390 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.495 14.739 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.378 15.376 -4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.643 15.401 -5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.560 14.049 -4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.484 13.809 -4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.580 12.410 -4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.364 12.682 -5.698 1.00 0.00 H new ATOM 176 N ASN A 26 -7.124 10.571 -7.947 1.00 0.00 N ATOM 177 CA ASN A 26 -7.877 9.881 -8.993 1.00 0.00 C ATOM 178 C ASN A 26 -8.203 8.443 -8.573 1.00 0.00 C ATOM 179 O ASN A 26 -7.318 7.587 -8.509 1.00 0.00 O ATOM 180 CB ASN A 26 -7.106 9.892 -10.322 1.00 0.00 C ATOM 181 CG ASN A 26 -5.778 9.156 -10.253 1.00 0.00 C ATOM 182 OD1 ASN A 26 -4.879 9.542 -9.508 1.00 0.00 O ATOM 183 ND2 ASN A 26 -5.649 8.089 -11.033 1.00 0.00 N ATOM 0 H ASN A 26 -6.141 10.304 -7.889 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.815 10.416 -9.138 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.725 9.439 -11.097 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.926 10.925 -10.621 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.779 7.556 -11.028 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.420 7.802 -11.637 1.00 0.00 H new ATOM 190 N PRO A 27 -9.488 8.165 -8.268 1.00 0.00 N ATOM 191 CA PRO A 27 -9.943 6.830 -7.837 1.00 0.00 C ATOM 192 C PRO A 27 -9.693 5.724 -8.872 1.00 0.00 C ATOM 193 O PRO A 27 -9.812 4.541 -8.548 1.00 0.00 O ATOM 194 CB PRO A 27 -11.450 7.016 -7.616 1.00 0.00 C ATOM 195 CG PRO A 27 -11.634 8.482 -7.434 1.00 0.00 C ATOM 196 CD PRO A 27 -10.599 9.131 -8.302 1.00 0.00 C ATOM 0 HA PRO A 27 -9.395 6.501 -6.954 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -12.022 6.649 -8.468 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -11.792 6.464 -6.741 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -12.638 8.790 -7.725 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -11.504 8.766 -6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -10.965 9.290 -9.316 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -10.300 10.105 -7.914 1.00 0.00 H new ATOM 204 N ASP A 28 -9.354 6.107 -10.110 1.00 0.00 N ATOM 205 CA ASP A 28 -9.093 5.137 -11.178 1.00 0.00 C ATOM 206 C ASP A 28 -8.159 4.022 -10.695 1.00 0.00 C ATOM 207 O ASP A 28 -8.516 2.843 -10.742 1.00 0.00 O ATOM 208 CB ASP A 28 -8.490 5.846 -12.400 1.00 0.00 C ATOM 209 CG ASP A 28 -8.304 4.923 -13.594 1.00 0.00 C ATOM 210 OD1 ASP A 28 -7.474 3.993 -13.509 1.00 0.00 O ATOM 211 OD2 ASP A 28 -8.993 5.132 -14.615 1.00 0.00 O ATOM 0 H ASP A 28 -9.254 7.081 -10.395 1.00 0.00 H new ATOM 0 HA ASP A 28 -10.041 4.682 -11.463 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.136 6.675 -12.687 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.526 6.274 -12.125 1.00 0.00 H new ATOM 216 N CYS A 29 -6.971 4.405 -10.225 1.00 0.00 N ATOM 217 CA CYS A 29 -5.993 3.438 -9.724 1.00 0.00 C ATOM 218 C CYS A 29 -6.182 3.172 -8.227 1.00 0.00 C ATOM 219 O CYS A 29 -5.813 2.106 -7.732 1.00 0.00 O ATOM 220 CB CYS A 29 -4.566 3.922 -10.003 1.00 0.00 C ATOM 221 SG CYS A 29 -4.191 5.577 -9.345 1.00 0.00 S ATOM 0 H CYS A 29 -6.663 5.376 -10.181 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.156 2.499 -10.253 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.863 3.207 -9.576 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.401 3.927 -11.080 1.00 0.00 H new ATOM 226 N ASP A 30 -6.770 4.139 -7.514 1.00 0.00 N ATOM 227 CA ASP A 30 -7.018 4.001 -6.076 1.00 0.00 C ATOM 228 C ASP A 30 -8.068 2.915 -5.794 1.00 0.00 C ATOM 229 O ASP A 30 -8.202 2.455 -4.660 1.00 0.00 O ATOM 230 CB ASP A 30 -7.477 5.347 -5.501 1.00 0.00 C ATOM 231 CG ASP A 30 -7.341 5.433 -3.989 1.00 0.00 C ATOM 232 OD1 ASP A 30 -8.101 4.745 -3.277 1.00 0.00 O ATOM 233 OD2 ASP A 30 -6.467 6.191 -3.518 1.00 0.00 O ATOM 0 H ASP A 30 -7.083 5.025 -7.910 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.089 3.698 -5.593 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.894 6.147 -5.957 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -8.518 5.515 -5.775 1.00 0.00 H new ATOM 238 N GLU A 31 -8.807 2.509 -6.836 1.00 0.00 N ATOM 239 CA GLU A 31 -9.844 1.480 -6.716 1.00 0.00 C ATOM 240 C GLU A 31 -9.351 0.251 -5.941 1.00 0.00 C ATOM 241 O GLU A 31 -10.141 -0.421 -5.276 1.00 0.00 O ATOM 242 CB GLU A 31 -10.325 1.061 -8.109 1.00 0.00 C ATOM 243 CG GLU A 31 -11.460 0.042 -8.101 1.00 0.00 C ATOM 244 CD GLU A 31 -12.755 0.596 -7.530 1.00 0.00 C ATOM 245 OE1 GLU A 31 -12.778 0.948 -6.332 1.00 0.00 O ATOM 246 OE2 GLU A 31 -13.747 0.677 -8.284 1.00 0.00 O ATOM 0 H GLU A 31 -8.702 2.883 -7.779 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.672 1.911 -6.153 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.653 1.949 -8.649 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.483 0.645 -8.661 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.637 -0.303 -9.120 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.156 -0.827 -7.518 1.00 0.00 H new ATOM 253 N LEU A 32 -8.049 -0.041 -6.030 1.00 0.00 N ATOM 254 CA LEU A 32 -7.467 -1.190 -5.332 1.00 0.00 C ATOM 255 C LEU A 32 -7.736 -1.119 -3.826 1.00 0.00 C ATOM 256 O LEU A 32 -8.049 -2.129 -3.199 1.00 0.00 O ATOM 257 CB LEU A 32 -5.957 -1.256 -5.579 1.00 0.00 C ATOM 258 CG LEU A 32 -5.274 -2.528 -5.072 1.00 0.00 C ATOM 259 CD1 LEU A 32 -5.671 -3.722 -5.927 1.00 0.00 C ATOM 260 CD2 LEU A 32 -3.763 -2.355 -5.058 1.00 0.00 C ATOM 0 H LEU A 32 -7.381 0.501 -6.577 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.939 -2.090 -5.727 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.775 -1.166 -6.650 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.488 -0.395 -5.102 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.605 -2.713 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.176 -4.618 -5.553 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.752 -3.858 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.370 -3.546 -6.960 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.295 -3.270 -4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.412 -2.144 -6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.498 -1.526 -4.401 1.00 0.00 H new ATOM 272 N ALA A 33 -7.609 0.081 -3.254 1.00 0.00 N ATOM 273 CA ALA A 33 -7.836 0.290 -1.821 1.00 0.00 C ATOM 274 C ALA A 33 -9.289 0.022 -1.410 1.00 0.00 C ATOM 275 O ALA A 33 -9.586 -0.098 -0.220 1.00 0.00 O ATOM 276 CB ALA A 33 -7.433 1.705 -1.429 1.00 0.00 C ATOM 0 H ALA A 33 -7.349 0.926 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.215 -0.430 -1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.605 1.850 -0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.376 1.857 -1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.028 2.423 -1.994 1.00 0.00 H new ATOM 282 N ASP A 34 -10.191 -0.060 -2.391 1.00 0.00 N ATOM 283 CA ASP A 34 -11.607 -0.299 -2.122 1.00 0.00 C ATOM 284 C ASP A 34 -11.861 -1.717 -1.598 1.00 0.00 C ATOM 285 O ASP A 34 -12.594 -1.895 -0.624 1.00 0.00 O ATOM 286 CB ASP A 34 -12.429 -0.059 -3.396 1.00 0.00 C ATOM 287 CG ASP A 34 -13.936 -0.069 -3.168 1.00 0.00 C ATOM 288 OD1 ASP A 34 -14.374 -0.136 -1.998 1.00 0.00 O ATOM 289 OD2 ASP A 34 -14.682 0.004 -4.167 1.00 0.00 O ATOM 0 H ASP A 34 -9.963 0.036 -3.381 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.917 0.400 -1.345 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.143 0.901 -3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.177 -0.825 -4.129 1.00 0.00 H new ATOM 294 N HIS A 35 -11.280 -2.726 -2.258 1.00 0.00 N ATOM 295 CA HIS A 35 -11.493 -4.118 -1.849 1.00 0.00 C ATOM 296 C HIS A 35 -10.284 -4.755 -1.148 1.00 0.00 C ATOM 297 O HIS A 35 -10.441 -5.779 -0.481 1.00 0.00 O ATOM 298 CB HIS A 35 -11.927 -4.980 -3.048 1.00 0.00 C ATOM 299 CG HIS A 35 -10.940 -5.049 -4.180 1.00 0.00 C ATOM 300 ND1 HIS A 35 -11.162 -5.798 -5.317 1.00 0.00 N ATOM 301 CD2 HIS A 35 -9.732 -4.463 -4.354 1.00 0.00 C ATOM 302 CE1 HIS A 35 -10.135 -5.668 -6.137 1.00 0.00 C ATOM 303 NE2 HIS A 35 -9.254 -4.863 -5.577 1.00 0.00 N ATOM 0 H HIS A 35 -10.668 -2.608 -3.065 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.293 -4.087 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.121 -5.993 -2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.869 -4.590 -3.433 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -11.991 -6.364 -5.497 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.236 -3.802 -3.659 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.034 -6.141 -7.103 1.00 0.00 H new ATOM 312 N ILE A 36 -9.085 -4.173 -1.282 1.00 0.00 N ATOM 313 CA ILE A 36 -7.902 -4.747 -0.630 1.00 0.00 C ATOM 314 C ILE A 36 -6.954 -3.678 -0.074 1.00 0.00 C ATOM 315 O ILE A 36 -6.626 -3.702 1.114 1.00 0.00 O ATOM 316 CB ILE A 36 -7.127 -5.711 -1.566 1.00 0.00 C ATOM 317 CG1 ILE A 36 -6.630 -4.999 -2.830 1.00 0.00 C ATOM 318 CG2 ILE A 36 -8.000 -6.903 -1.938 1.00 0.00 C ATOM 319 CD1 ILE A 36 -5.902 -5.912 -3.793 1.00 0.00 C ATOM 0 H ILE A 36 -8.910 -3.326 -1.822 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.286 -5.322 0.213 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.252 -6.066 -1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.481 -4.549 -3.342 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.965 -4.185 -2.541 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.443 -7.571 -2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.287 -7.440 -1.034 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.895 -6.552 -2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -5.579 -5.340 -4.663 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.031 -6.342 -3.298 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.570 -6.712 -4.112 1.00 0.00 H new ATOM 331 N GLY A 37 -6.518 -2.745 -0.923 1.00 0.00 N ATOM 332 CA GLY A 37 -5.616 -1.691 -0.481 1.00 0.00 C ATOM 333 C GLY A 37 -4.286 -2.216 0.032 1.00 0.00 C ATOM 334 O GLY A 37 -4.031 -2.194 1.238 1.00 0.00 O ATOM 0 H GLY A 37 -6.774 -2.701 -1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.434 -1.007 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.100 -1.115 0.307 1.00 0.00 H new ATOM 338 N PHE A 38 -3.434 -2.681 -0.883 1.00 0.00 N ATOM 339 CA PHE A 38 -2.117 -3.206 -0.517 1.00 0.00 C ATOM 340 C PHE A 38 -0.988 -2.396 -1.162 1.00 0.00 C ATOM 341 O PHE A 38 0.115 -2.911 -1.363 1.00 0.00 O ATOM 342 CB PHE A 38 -1.997 -4.681 -0.921 1.00 0.00 C ATOM 343 CG PHE A 38 -2.778 -5.618 -0.043 1.00 0.00 C ATOM 344 CD1 PHE A 38 -4.153 -5.504 0.069 1.00 0.00 C ATOM 345 CD2 PHE A 38 -2.132 -6.613 0.671 1.00 0.00 C ATOM 346 CE1 PHE A 38 -4.870 -6.365 0.878 1.00 0.00 C ATOM 347 CE2 PHE A 38 -2.843 -7.478 1.481 1.00 0.00 C ATOM 348 CZ PHE A 38 -4.214 -7.353 1.585 1.00 0.00 C ATOM 0 H PHE A 38 -3.632 -2.705 -1.883 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.019 -3.120 0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.337 -4.795 -1.950 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.946 -4.969 -0.899 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.671 -4.733 -0.482 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.060 -6.714 0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.942 -6.265 0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.327 -8.251 2.032 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.772 -8.027 2.218 1.00 0.00 H new ATOM 358 N GLN A 39 -1.266 -1.124 -1.479 1.00 0.00 N ATOM 359 CA GLN A 39 -0.274 -0.241 -2.099 1.00 0.00 C ATOM 360 C GLN A 39 0.411 -0.924 -3.286 1.00 0.00 C ATOM 361 O GLN A 39 1.637 -0.894 -3.411 1.00 0.00 O ATOM 362 CB GLN A 39 0.768 0.197 -1.064 1.00 0.00 C ATOM 363 CG GLN A 39 0.185 0.993 0.093 1.00 0.00 C ATOM 364 CD GLN A 39 1.235 1.393 1.114 1.00 0.00 C ATOM 365 OE1 GLN A 39 2.192 2.097 0.794 1.00 0.00 O ATOM 366 NE2 GLN A 39 1.062 0.943 2.354 1.00 0.00 N ATOM 0 H GLN A 39 -2.172 -0.685 -1.315 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.795 0.641 -2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.268 -0.687 -0.669 1.00 0.00 H new ATOM 0 HB3 GLN A 39 1.529 0.799 -1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.299 1.889 -0.295 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.587 0.401 0.584 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.254 0.362 2.577 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.737 1.179 3.081 1.00 0.00 H new ATOM 375 N GLU A 40 -0.392 -1.544 -4.152 1.00 0.00 N ATOM 376 CA GLU A 40 0.134 -2.240 -5.325 1.00 0.00 C ATOM 377 C GLU A 40 -0.659 -1.907 -6.597 1.00 0.00 C ATOM 378 O GLU A 40 -0.526 -2.593 -7.612 1.00 0.00 O ATOM 379 CB GLU A 40 0.129 -3.753 -5.079 1.00 0.00 C ATOM 380 CG GLU A 40 -1.245 -4.315 -4.744 1.00 0.00 C ATOM 381 CD GLU A 40 -1.217 -5.803 -4.447 1.00 0.00 C ATOM 382 OE1 GLU A 40 -0.540 -6.203 -3.475 1.00 0.00 O ATOM 383 OE2 GLU A 40 -1.873 -6.568 -5.185 1.00 0.00 O ATOM 0 H GLU A 40 -1.408 -1.578 -4.063 1.00 0.00 H new ATOM 0 HA GLU A 40 1.157 -1.898 -5.481 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.511 -4.257 -5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.814 -3.981 -4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.649 -3.785 -3.881 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.922 -4.129 -5.578 1.00 0.00 H new ATOM 390 N ALA A 41 -1.476 -0.849 -6.544 1.00 0.00 N ATOM 391 CA ALA A 41 -2.273 -0.437 -7.697 1.00 0.00 C ATOM 392 C ALA A 41 -1.470 0.485 -8.609 1.00 0.00 C ATOM 393 O ALA A 41 -1.244 0.171 -9.776 1.00 0.00 O ATOM 394 CB ALA A 41 -3.555 0.245 -7.241 1.00 0.00 C ATOM 0 H ALA A 41 -1.600 -0.266 -5.716 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.539 -1.329 -8.265 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.137 0.546 -8.112 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.140 -0.447 -6.635 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.308 1.126 -6.648 1.00 0.00 H new ATOM 400 N TYR A 42 -1.031 1.619 -8.059 1.00 0.00 N ATOM 401 CA TYR A 42 -0.238 2.599 -8.807 1.00 0.00 C ATOM 402 C TYR A 42 0.941 1.933 -9.537 1.00 0.00 C ATOM 403 O TYR A 42 1.424 2.450 -10.545 1.00 0.00 O ATOM 404 CB TYR A 42 0.261 3.687 -7.843 1.00 0.00 C ATOM 405 CG TYR A 42 1.037 4.811 -8.496 1.00 0.00 C ATOM 406 CD1 TYR A 42 2.320 4.606 -8.988 1.00 0.00 C ATOM 407 CD2 TYR A 42 0.485 6.080 -8.611 1.00 0.00 C ATOM 408 CE1 TYR A 42 3.030 5.633 -9.577 1.00 0.00 C ATOM 409 CE2 TYR A 42 1.189 7.112 -9.200 1.00 0.00 C ATOM 410 CZ TYR A 42 2.461 6.884 -9.681 1.00 0.00 C ATOM 411 OH TYR A 42 3.165 7.911 -10.267 1.00 0.00 O ATOM 0 H TYR A 42 -1.213 1.883 -7.091 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.871 3.052 -9.570 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.597 4.112 -7.323 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.893 3.220 -7.087 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.769 3.627 -8.908 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.510 6.263 -8.234 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.026 5.457 -9.954 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.745 8.093 -9.283 1.00 0.00 H new ATOM 0 HH TYR A 42 2.763 8.131 -11.133 1.00 0.00 H new ATOM 421 N ARG A 43 1.391 0.780 -9.027 1.00 0.00 N ATOM 422 CA ARG A 43 2.504 0.042 -9.628 1.00 0.00 C ATOM 423 C ARG A 43 2.223 -0.305 -11.092 1.00 0.00 C ATOM 424 O ARG A 43 2.994 0.053 -11.981 1.00 0.00 O ATOM 425 CB ARG A 43 2.774 -1.249 -8.846 1.00 0.00 C ATOM 426 CG ARG A 43 3.032 -1.031 -7.364 1.00 0.00 C ATOM 427 CD ARG A 43 3.322 -2.340 -6.646 1.00 0.00 C ATOM 428 NE ARG A 43 4.564 -2.964 -7.104 1.00 0.00 N ATOM 429 CZ ARG A 43 5.047 -4.111 -6.620 1.00 0.00 C ATOM 430 NH1 ARG A 43 4.398 -4.765 -5.659 1.00 0.00 N ATOM 431 NH2 ARG A 43 6.183 -4.606 -7.099 1.00 0.00 N ATOM 0 H ARG A 43 0.998 0.338 -8.196 1.00 0.00 H new ATOM 0 HA ARG A 43 3.381 0.688 -9.587 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.920 -1.917 -8.961 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.635 -1.754 -9.284 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.875 -0.352 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.165 -0.551 -6.910 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.385 -2.157 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.493 -3.029 -6.804 1.00 0.00 H new ATOM 0 HE ARG A 43 5.093 -2.494 -7.838 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.525 -4.391 -5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.774 -5.641 -5.295 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.685 -4.110 -7.835 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.553 -5.482 -6.730 1.00 0.00 H new ATOM 445 N ARG A 44 1.121 -1.018 -11.328 1.00 0.00 N ATOM 446 CA ARG A 44 0.742 -1.435 -12.680 1.00 0.00 C ATOM 447 C ARG A 44 0.089 -0.300 -13.475 1.00 0.00 C ATOM 448 O ARG A 44 0.279 -0.203 -14.689 1.00 0.00 O ATOM 449 CB ARG A 44 -0.202 -2.641 -12.621 1.00 0.00 C ATOM 450 CG ARG A 44 -1.505 -2.369 -11.881 1.00 0.00 C ATOM 451 CD ARG A 44 -2.406 -3.598 -11.824 1.00 0.00 C ATOM 452 NE ARG A 44 -2.837 -4.043 -13.152 1.00 0.00 N ATOM 453 CZ ARG A 44 -2.112 -4.821 -13.965 1.00 0.00 C ATOM 454 NH1 ARG A 44 -0.953 -5.337 -13.560 1.00 0.00 N ATOM 455 NH2 ARG A 44 -2.565 -5.107 -15.180 1.00 0.00 N ATOM 0 H ARG A 44 0.474 -1.320 -10.600 1.00 0.00 H new ATOM 0 HA ARG A 44 1.659 -1.715 -13.198 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.433 -2.960 -13.638 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.313 -3.470 -12.136 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.282 -2.038 -10.867 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.036 -1.554 -12.373 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.875 -4.410 -11.327 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.283 -3.373 -11.218 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.754 -3.739 -13.480 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.608 -5.141 -12.620 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.410 -5.928 -14.189 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.462 -4.734 -15.491 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.016 -5.699 -15.803 1.00 0.00 H new ATOM 469 N PHE A 45 -0.684 0.549 -12.794 1.00 0.00 N ATOM 470 CA PHE A 45 -1.365 1.665 -13.455 1.00 0.00 C ATOM 471 C PHE A 45 -0.372 2.697 -13.996 1.00 0.00 C ATOM 472 O PHE A 45 -0.600 3.280 -15.057 1.00 0.00 O ATOM 473 CB PHE A 45 -2.353 2.346 -12.500 1.00 0.00 C ATOM 474 CG PHE A 45 -3.601 1.546 -12.231 1.00 0.00 C ATOM 475 CD1 PHE A 45 -3.535 0.318 -11.595 1.00 0.00 C ATOM 476 CD2 PHE A 45 -4.842 2.029 -12.613 1.00 0.00 C ATOM 477 CE1 PHE A 45 -4.678 -0.413 -11.342 1.00 0.00 C ATOM 478 CE2 PHE A 45 -5.991 1.302 -12.364 1.00 0.00 C ATOM 479 CZ PHE A 45 -5.909 0.079 -11.728 1.00 0.00 C ATOM 0 H PHE A 45 -0.854 0.486 -11.790 1.00 0.00 H new ATOM 0 HA PHE A 45 -1.915 1.248 -14.299 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.850 2.543 -11.553 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.637 3.312 -12.917 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.575 -0.074 -11.292 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.913 2.985 -13.111 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.610 -1.368 -10.843 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -6.952 1.690 -12.667 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.805 -0.491 -11.533 1.00 0.00 H new ATOM 489 N TYR A 46 0.723 2.924 -13.266 1.00 0.00 N ATOM 490 CA TYR A 46 1.735 3.892 -13.687 1.00 0.00 C ATOM 491 C TYR A 46 3.056 3.202 -14.019 1.00 0.00 C ATOM 492 O TYR A 46 3.478 3.185 -15.176 1.00 0.00 O ATOM 493 CB TYR A 46 1.956 4.950 -12.599 1.00 0.00 C ATOM 494 CG TYR A 46 0.727 5.777 -12.282 1.00 0.00 C ATOM 495 CD1 TYR A 46 -0.404 5.194 -11.724 1.00 0.00 C ATOM 496 CD2 TYR A 46 0.701 7.141 -12.541 1.00 0.00 C ATOM 497 CE1 TYR A 46 -1.524 5.946 -11.433 1.00 0.00 C ATOM 498 CE2 TYR A 46 -0.416 7.901 -12.252 1.00 0.00 C ATOM 499 CZ TYR A 46 -1.526 7.299 -11.698 1.00 0.00 C ATOM 500 OH TYR A 46 -2.641 8.052 -11.408 1.00 0.00 O ATOM 0 H TYR A 46 0.930 2.453 -12.385 1.00 0.00 H new ATOM 0 HA TYR A 46 1.368 4.382 -14.589 1.00 0.00 H new ATOM 0 HB2 TYR A 46 2.292 4.454 -11.688 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.759 5.617 -12.914 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.407 4.135 -11.514 1.00 0.00 H new ATOM 0 HD2 TYR A 46 1.568 7.616 -12.976 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -2.395 5.477 -11.000 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.420 8.961 -12.459 1.00 0.00 H new ATOM 0 HH TYR A 46 -2.478 8.986 -11.654 1.00 0.00 H new ATOM 510 N GLY A 47 3.706 2.636 -12.999 1.00 0.00 N ATOM 511 CA GLY A 47 4.974 1.956 -13.209 1.00 0.00 C ATOM 512 C GLY A 47 5.967 2.201 -12.086 1.00 0.00 C ATOM 513 O GLY A 47 6.336 1.267 -11.372 1.00 0.00 O ATOM 0 H GLY A 47 3.376 2.637 -12.034 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.795 0.885 -13.302 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.408 2.290 -14.151 1.00 0.00 H new ATOM 517 N PRO A 48 6.426 3.458 -11.906 1.00 0.00 N ATOM 518 CA PRO A 48 7.393 3.810 -10.854 1.00 0.00 C ATOM 519 C PRO A 48 6.830 3.610 -9.448 1.00 0.00 C ATOM 520 O PRO A 48 5.645 3.846 -9.205 1.00 0.00 O ATOM 521 CB PRO A 48 7.684 5.293 -11.110 1.00 0.00 C ATOM 522 CG PRO A 48 6.509 5.790 -11.878 1.00 0.00 C ATOM 523 CD PRO A 48 6.043 4.631 -12.713 1.00 0.00 C ATOM 0 HA PRO A 48 8.279 3.177 -10.895 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.803 5.839 -10.174 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.608 5.422 -11.674 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.720 6.131 -11.208 1.00 0.00 H new ATOM 0 HG3 PRO A 48 6.783 6.638 -12.505 1.00 0.00 H new ATOM 0 HD2 PRO A 48 4.967 4.667 -12.886 1.00 0.00 H new ATOM 0 HD3 PRO A 48 6.523 4.621 -13.691 1.00 0.00 H new ATOM 531 N VAL A 49 7.690 3.172 -8.527 1.00 0.00 N ATOM 532 CA VAL A 49 7.280 2.939 -7.143 1.00 0.00 C ATOM 533 C VAL A 49 8.324 3.457 -6.150 1.00 0.00 C ATOM 534 O VAL A 49 7.918 3.972 -5.086 1.00 0.00 O ATOM 535 CB VAL A 49 7.015 1.440 -6.871 1.00 0.00 C ATOM 536 CG1 VAL A 49 5.878 0.929 -7.744 1.00 0.00 C ATOM 537 CG2 VAL A 49 8.274 0.611 -7.092 1.00 0.00 C ATOM 538 OXT VAL A 49 9.535 3.344 -6.441 1.00 0.00 O ATOM 0 H VAL A 49 8.672 2.972 -8.715 1.00 0.00 H new ATOM 0 HA VAL A 49 6.352 3.492 -7.000 1.00 0.00 H new ATOM 0 HB VAL A 49 6.722 1.336 -5.826 1.00 0.00 H new ATOM 0 HG11 VAL A 49 5.707 -0.128 -7.537 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.971 1.492 -7.526 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.141 1.056 -8.794 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.058 -0.439 -6.893 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.608 0.724 -8.124 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.058 0.954 -6.417 1.00 0.00 H new TER 548 VAL A 49