USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 369 hydrogens (12 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 50 CY1 H2 : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD Set 1.1: A 28 SER OG : rot -53:sc= 1.85 USER MOD Set 1.2: A 45 THR OG1 : rot -102:sc= 0.531 USER MOD Single : A 1 LEU N :NH3+ -168:sc=-0.00493 (180deg=-0.28) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl 153:sc= 0 (180deg=-0.0528) USER MOD Single : A 6 GLN : amide:sc= -0.0114 K(o=-0.011,f=-0.89) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.015) USER MOD Single : A 10 ASN : amide:sc= -2.66! C(o=-2.7!,f=-7.5!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0736 USER MOD Single : A 18 HIS : no HE2:sc= -4.49! C(o=-4.5!,f=-7.2!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot -15:sc= 1.12 USER MOD Single : A 30 ASN : amide:sc= -0.932 K(o=-0.93,f=0) USER MOD Single : A 31 THR OG1 : rot -60:sc= 0.875 USER MOD Single : A 35 THR OG1 : rot -27:sc= 0.817 USER MOD Single : A 37 GLN : amide:sc= -5.03! C(o=-5!,f=-16!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.34 K(o=0.34,f=-0.4) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.4) USER MOD Single : A 47 SER OG : rot -95:sc= -0.131 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -0.067 3.792 14.008 1.00 0.00 N ATOM 2 CA LEU A 1 -1.526 3.559 14.169 1.00 0.00 C ATOM 3 C LEU A 1 -2.026 2.499 13.192 1.00 0.00 C ATOM 4 O LEU A 1 -2.781 1.603 13.566 1.00 0.00 O ATOM 5 CB LEU A 1 -2.260 4.880 13.932 1.00 0.00 C ATOM 6 CG LEU A 1 -2.069 5.931 15.030 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.027 6.958 14.609 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.391 6.613 15.352 1.00 0.00 C ATOM 0 H1 LEU A 1 0.285 4.357 14.807 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.430 2.879 13.985 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.107 4.303 13.119 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.720 3.195 15.178 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.924 5.301 12.984 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.325 4.673 13.829 1.00 0.00 H new ATOM 0 HG LEU A 1 -1.714 5.429 15.930 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.904 7.697 15.401 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.075 6.458 14.428 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.355 7.455 13.696 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.236 7.356 16.134 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.775 7.102 14.457 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.110 5.869 15.696 1.00 0.00 H new ATOM 22 N GLN A 2 -1.599 2.608 11.938 1.00 0.00 N ATOM 23 CA GLN A 2 -2.003 1.659 10.907 1.00 0.00 C ATOM 24 C GLN A 2 -0.797 0.902 10.360 1.00 0.00 C ATOM 25 O GLN A 2 0.289 1.466 10.227 1.00 0.00 O ATOM 26 CB GLN A 2 -2.724 2.386 9.770 1.00 0.00 C ATOM 27 CG GLN A 2 -3.824 3.320 10.247 1.00 0.00 C ATOM 28 CD GLN A 2 -3.833 4.640 9.502 1.00 0.00 C ATOM 29 OE1 GLN A 2 -3.473 5.681 10.052 1.00 0.00 O ATOM 30 NE2 GLN A 2 -4.249 4.604 8.241 1.00 0.00 N ATOM 0 H GLN A 2 -0.973 3.344 11.611 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.685 0.939 11.359 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.995 2.959 9.196 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.154 1.648 9.093 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.790 2.831 10.123 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.697 3.510 11.313 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.538 3.719 7.825 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.279 5.461 7.689 1.00 0.00 H new ATOM 39 N MET A 3 -1.000 -0.381 10.056 1.00 0.00 N ATOM 40 CA MET A 3 0.069 -1.246 9.523 1.00 0.00 C ATOM 41 C MET A 3 1.003 -1.734 10.623 1.00 0.00 C ATOM 42 O MET A 3 1.853 -2.594 10.393 1.00 0.00 O ATOM 43 CB MET A 3 0.874 -0.519 8.430 1.00 0.00 C ATOM 44 CG MET A 3 2.082 -1.295 7.903 1.00 0.00 C ATOM 45 SD MET A 3 3.597 -0.909 8.803 1.00 0.00 S ATOM 46 CE MET A 3 4.480 -2.461 8.659 1.00 0.00 C ATOM 0 H MET A 3 -1.898 -0.852 10.168 1.00 0.00 H new ATOM 0 HA MET A 3 -0.416 -2.117 9.082 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.209 -0.297 7.595 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.218 0.437 8.826 1.00 0.00 H new ATOM 0 HG2 MET A 3 1.883 -2.364 7.975 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.223 -1.068 6.846 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.553 -2.276 8.713 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.185 -3.124 9.472 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.240 -2.929 7.704 1.00 0.00 H new ATOM 56 N ALA A 4 0.839 -1.190 11.817 1.00 0.00 N ATOM 57 CA ALA A 4 1.664 -1.568 12.951 1.00 0.00 C ATOM 58 C ALA A 4 1.082 -2.770 13.690 1.00 0.00 C ATOM 59 O ALA A 4 0.268 -2.616 14.599 1.00 0.00 O ATOM 60 CB ALA A 4 1.793 -0.381 13.882 1.00 0.00 C ATOM 0 H ALA A 4 0.137 -0.480 12.026 1.00 0.00 H new ATOM 0 HA ALA A 4 2.649 -1.861 12.588 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.411 -0.655 14.737 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.257 0.450 13.350 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.804 -0.082 14.230 1.00 0.00 H new ATOM 66 N GLY A 5 1.509 -3.968 13.298 1.00 0.00 N ATOM 67 CA GLY A 5 1.018 -5.173 13.943 1.00 0.00 C ATOM 68 C GLY A 5 1.579 -6.441 13.323 1.00 0.00 C ATOM 69 O GLY A 5 2.136 -7.285 14.025 1.00 0.00 O ATOM 0 H GLY A 5 2.183 -4.125 12.549 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.278 -5.145 15.001 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.070 -5.195 13.883 1.00 0.00 H new ATOM 73 N GLN A 6 1.437 -6.573 12.003 1.00 0.00 N ATOM 74 CA GLN A 6 1.931 -7.739 11.279 1.00 0.00 C ATOM 75 C GLN A 6 1.306 -7.799 9.896 1.00 0.00 C ATOM 76 O GLN A 6 0.414 -8.608 9.630 1.00 0.00 O ATOM 77 CB GLN A 6 1.639 -9.034 12.048 1.00 0.00 C ATOM 78 CG GLN A 6 2.876 -9.666 12.666 1.00 0.00 C ATOM 79 CD GLN A 6 2.552 -10.527 13.870 1.00 0.00 C ATOM 80 OE1 GLN A 6 1.396 -10.885 14.098 1.00 0.00 O ATOM 81 NE2 GLN A 6 3.573 -10.863 14.649 1.00 0.00 N ATOM 0 H GLN A 6 0.980 -5.879 11.412 1.00 0.00 H new ATOM 0 HA GLN A 6 3.012 -7.642 11.179 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.916 -8.824 12.836 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.174 -9.751 11.372 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.382 -10.273 11.916 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.571 -8.880 12.962 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.515 -10.544 14.422 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.416 -11.441 15.475 1.00 0.00 H new ATOM 90 N CYS A 7 1.777 -6.925 9.025 1.00 0.00 N ATOM 91 CA CYS A 7 1.271 -6.850 7.661 1.00 0.00 C ATOM 92 C CYS A 7 2.316 -7.309 6.656 1.00 0.00 C ATOM 93 O CYS A 7 3.508 -7.044 6.819 1.00 0.00 O ATOM 94 CB CYS A 7 0.849 -5.418 7.328 1.00 0.00 C ATOM 95 SG CYS A 7 -0.736 -4.907 8.062 1.00 0.00 S ATOM 0 H CYS A 7 2.514 -6.252 9.237 1.00 0.00 H new ATOM 0 HA CYS A 7 0.408 -7.513 7.595 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.628 -4.735 7.666 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.783 -5.315 6.245 1.00 0.00 H new ATOM 100 N SER A 8 1.860 -7.979 5.604 1.00 0.00 N ATOM 101 CA SER A 8 2.757 -8.444 4.560 1.00 0.00 C ATOM 102 C SER A 8 3.420 -7.252 3.890 1.00 0.00 C ATOM 103 O SER A 8 2.895 -6.141 3.920 1.00 0.00 O ATOM 104 CB SER A 8 1.993 -9.274 3.527 1.00 0.00 C ATOM 105 OG SER A 8 1.348 -10.379 4.135 1.00 0.00 O ATOM 0 H SER A 8 0.878 -8.210 5.454 1.00 0.00 H new ATOM 0 HA SER A 8 3.523 -9.077 5.008 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.254 -8.648 3.028 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.681 -9.628 2.760 1.00 0.00 H new ATOM 0 HG SER A 8 0.866 -10.892 3.453 1.00 0.00 H new ATOM 111 N GLN A 9 4.581 -7.480 3.302 1.00 0.00 N ATOM 112 CA GLN A 9 5.321 -6.415 2.644 1.00 0.00 C ATOM 113 C GLN A 9 4.424 -5.573 1.744 1.00 0.00 C ATOM 114 O GLN A 9 3.694 -6.096 0.904 1.00 0.00 O ATOM 115 CB GLN A 9 6.487 -6.990 1.839 1.00 0.00 C ATOM 116 CG GLN A 9 6.063 -8.038 0.823 1.00 0.00 C ATOM 117 CD GLN A 9 6.412 -9.448 1.260 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.569 -9.863 1.193 1.00 0.00 O ATOM 119 NE2 GLN A 9 5.409 -10.193 1.709 1.00 0.00 N ATOM 0 H GLN A 9 5.033 -8.394 3.266 1.00 0.00 H new ATOM 0 HA GLN A 9 5.714 -5.762 3.424 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.996 -6.177 1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 9 7.209 -7.432 2.525 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.987 -7.967 0.661 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.544 -7.828 -0.132 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.465 -9.808 1.747 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.582 -11.150 2.016 1.00 0.00 H new ATOM 128 N ASN A 10 4.496 -4.263 1.941 1.00 0.00 N ATOM 129 CA ASN A 10 3.707 -3.312 1.166 1.00 0.00 C ATOM 130 C ASN A 10 2.215 -3.458 1.465 1.00 0.00 C ATOM 131 O ASN A 10 1.360 -3.067 0.669 1.00 0.00 O ATOM 132 CB ASN A 10 4.018 -3.463 -0.351 1.00 0.00 C ATOM 133 CG ASN A 10 2.814 -3.849 -1.194 1.00 0.00 C ATOM 134 OD1 ASN A 10 2.395 -3.098 -2.073 1.00 0.00 O ATOM 135 ND2 ASN A 10 2.251 -5.022 -0.928 1.00 0.00 N ATOM 0 H ASN A 10 5.100 -3.830 2.640 1.00 0.00 H new ATOM 0 HA ASN A 10 3.988 -2.302 1.463 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.423 -2.522 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.795 -4.217 -0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.439 -5.331 -1.462 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.631 -5.614 -0.190 1.00 0.00 H new ATOM 142 N GLU A 11 1.910 -3.995 2.633 1.00 0.00 N ATOM 143 CA GLU A 11 0.519 -4.161 3.042 1.00 0.00 C ATOM 144 C GLU A 11 0.187 -3.241 4.199 1.00 0.00 C ATOM 145 O GLU A 11 1.023 -3.006 5.071 1.00 0.00 O ATOM 146 CB GLU A 11 0.221 -5.621 3.396 1.00 0.00 C ATOM 147 CG GLU A 11 -1.086 -6.138 2.816 1.00 0.00 C ATOM 148 CD GLU A 11 -0.998 -7.587 2.384 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.171 -7.896 1.500 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.757 -8.417 2.928 1.00 0.00 O ATOM 0 H GLU A 11 2.597 -4.322 3.312 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.117 -3.887 2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.039 -6.246 3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.192 -5.724 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.876 -6.031 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.368 -5.524 1.961 1.00 0.00 H new ATOM 157 N TYR A 12 -1.036 -2.700 4.204 1.00 0.00 N ATOM 158 CA TYR A 12 -1.424 -1.784 5.283 1.00 0.00 C ATOM 159 C TYR A 12 -2.700 -2.220 5.991 1.00 0.00 C ATOM 160 O TYR A 12 -3.767 -2.318 5.386 1.00 0.00 O ATOM 161 CB TYR A 12 -1.556 -0.346 4.771 1.00 0.00 C ATOM 162 CG TYR A 12 -2.795 -0.069 3.945 1.00 0.00 C ATOM 163 CD1 TYR A 12 -2.786 -0.234 2.567 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.968 0.372 4.545 1.00 0.00 C ATOM 165 CE1 TYR A 12 -3.911 0.030 1.809 1.00 0.00 C ATOM 166 CE2 TYR A 12 -5.096 0.640 3.794 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.063 0.467 2.428 1.00 0.00 C ATOM 168 OH TYR A 12 -6.185 0.734 1.676 1.00 0.00 O ATOM 0 H TYR A 12 -1.753 -2.872 3.499 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.621 -1.818 6.019 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.550 0.330 5.626 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.678 -0.108 4.171 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.885 -0.574 2.079 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.998 0.507 5.616 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.888 -0.105 0.738 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.000 0.984 4.276 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.910 1.031 2.264 1.00 0.00 H new ATOM 178 N PHE A 13 -2.565 -2.463 7.294 1.00 0.00 N ATOM 179 CA PHE A 13 -3.678 -2.884 8.142 1.00 0.00 C ATOM 180 C PHE A 13 -4.590 -1.701 8.449 1.00 0.00 C ATOM 181 O PHE A 13 -4.407 -0.997 9.441 1.00 0.00 O ATOM 182 CB PHE A 13 -3.132 -3.512 9.439 1.00 0.00 C ATOM 183 CG PHE A 13 -3.997 -3.331 10.657 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.163 -4.063 10.812 1.00 0.00 C ATOM 185 CD2 PHE A 13 -3.639 -2.430 11.648 1.00 0.00 C ATOM 186 CE1 PHE A 13 -5.955 -3.899 11.932 1.00 0.00 C ATOM 187 CE2 PHE A 13 -4.428 -2.263 12.770 1.00 0.00 C ATOM 188 CZ PHE A 13 -5.587 -2.998 12.911 1.00 0.00 C ATOM 0 H PHE A 13 -1.679 -2.373 7.792 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.269 -3.633 7.614 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.987 -4.579 9.273 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.150 -3.085 9.644 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.456 -4.769 10.049 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.733 -1.852 11.542 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.862 -4.475 12.042 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.138 -1.558 13.535 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.206 -2.869 13.787 1.00 0.00 H new ATOM 198 N ASP A 14 -5.580 -1.495 7.591 1.00 0.00 N ATOM 199 CA ASP A 14 -6.527 -0.403 7.774 1.00 0.00 C ATOM 200 C ASP A 14 -7.322 -0.602 9.052 1.00 0.00 C ATOM 201 O ASP A 14 -8.202 -1.452 9.115 1.00 0.00 O ATOM 202 CB ASP A 14 -7.479 -0.313 6.580 1.00 0.00 C ATOM 203 CG ASP A 14 -7.781 1.121 6.189 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.727 2.001 7.074 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.074 1.363 4.999 1.00 0.00 O ATOM 0 H ASP A 14 -5.748 -2.068 6.764 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.965 0.528 7.847 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.041 -0.834 5.729 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.410 -0.825 6.822 1.00 0.00 H new ATOM 210 N SER A 15 -7.007 0.186 10.074 1.00 0.00 N ATOM 211 CA SER A 15 -7.706 0.088 11.347 1.00 0.00 C ATOM 212 C SER A 15 -9.214 0.175 11.144 1.00 0.00 C ATOM 213 O SER A 15 -9.991 -0.274 11.988 1.00 0.00 O ATOM 214 CB SER A 15 -7.236 1.188 12.303 1.00 0.00 C ATOM 215 OG SER A 15 -6.662 2.270 11.592 1.00 0.00 O ATOM 0 H SER A 15 -6.275 0.896 10.045 1.00 0.00 H new ATOM 0 HA SER A 15 -7.473 -0.881 11.788 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.079 1.544 12.895 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.506 0.780 13.002 1.00 0.00 H new ATOM 0 HG SER A 15 -6.371 2.960 12.225 1.00 0.00 H new ATOM 221 N LEU A 16 -9.623 0.740 10.013 1.00 0.00 N ATOM 222 CA LEU A 16 -11.039 0.865 9.699 1.00 0.00 C ATOM 223 C LEU A 16 -11.552 -0.408 9.031 1.00 0.00 C ATOM 224 O LEU A 16 -12.738 -0.727 9.106 1.00 0.00 O ATOM 225 CB LEU A 16 -11.281 2.069 8.788 1.00 0.00 C ATOM 226 CG LEU A 16 -12.755 2.389 8.519 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.093 3.798 8.983 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.077 2.223 7.041 1.00 0.00 C ATOM 0 H LEU A 16 -8.996 1.117 9.302 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.584 1.016 10.631 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.810 2.945 9.235 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.783 1.891 7.835 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.365 1.686 9.086 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.144 4.005 8.783 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.904 3.884 10.053 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.473 4.516 8.446 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.128 2.455 6.869 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.456 2.900 6.455 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.878 1.195 6.738 1.00 0.00 H new ATOM 240 N LEU A 17 -10.648 -1.127 8.370 1.00 0.00 N ATOM 241 CA LEU A 17 -10.999 -2.358 7.678 1.00 0.00 C ATOM 242 C LEU A 17 -10.536 -3.592 8.454 1.00 0.00 C ATOM 243 O LEU A 17 -10.969 -4.706 8.163 1.00 0.00 O ATOM 244 CB LEU A 17 -10.360 -2.360 6.293 1.00 0.00 C ATOM 245 CG LEU A 17 -10.688 -1.142 5.429 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.871 -1.161 4.146 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.176 -1.097 5.115 1.00 0.00 C ATOM 0 H LEU A 17 -9.662 -0.874 8.301 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.085 -2.401 7.594 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.278 -2.424 6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.678 -3.258 5.764 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.427 -0.243 5.988 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.118 -0.286 3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.809 -1.145 4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.100 -2.066 3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.392 -0.224 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.462 -2.000 4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.742 -1.035 6.044 1.00 0.00 H new ATOM 259 N HIS A 18 -9.628 -3.395 9.415 1.00 0.00 N ATOM 260 CA HIS A 18 -9.083 -4.493 10.204 1.00 0.00 C ATOM 261 C HIS A 18 -8.585 -5.582 9.281 1.00 0.00 C ATOM 262 O HIS A 18 -8.996 -6.740 9.357 1.00 0.00 O ATOM 263 CB HIS A 18 -10.102 -5.048 11.187 1.00 0.00 C ATOM 264 CG HIS A 18 -11.378 -5.517 10.562 1.00 0.00 C ATOM 265 ND1 HIS A 18 -11.510 -6.749 9.955 1.00 0.00 N ATOM 266 CD2 HIS A 18 -12.586 -4.914 10.453 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.743 -6.882 9.499 1.00 0.00 C ATOM 268 NE2 HIS A 18 -13.416 -5.783 9.789 1.00 0.00 N ATOM 0 H HIS A 18 -9.256 -2.478 9.663 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.251 -4.106 10.792 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -9.650 -5.880 11.728 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.334 -4.278 11.923 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -10.772 -7.448 9.871 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -12.848 -3.933 10.820 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.134 -7.743 8.978 1.00 0.00 H new ATOM 277 N ALA A 19 -7.699 -5.171 8.403 1.00 0.00 N ATOM 278 CA ALA A 19 -7.115 -6.054 7.419 1.00 0.00 C ATOM 279 C ALA A 19 -5.987 -5.375 6.677 1.00 0.00 C ATOM 280 O ALA A 19 -6.134 -4.257 6.183 1.00 0.00 O ATOM 281 CB ALA A 19 -8.158 -6.490 6.410 1.00 0.00 C ATOM 0 H ALA A 19 -7.361 -4.210 8.351 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.727 -6.921 7.953 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.700 -7.154 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.963 -7.016 6.923 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.562 -5.614 5.903 1.00 0.00 H new ATOM 287 N CYS A 20 -4.877 -6.066 6.571 1.00 0.00 N ATOM 288 CA CYS A 20 -3.747 -5.539 5.839 1.00 0.00 C ATOM 289 C CYS A 20 -4.098 -5.488 4.359 1.00 0.00 C ATOM 290 O CYS A 20 -4.175 -6.513 3.682 1.00 0.00 O ATOM 291 CB CYS A 20 -2.488 -6.379 6.061 1.00 0.00 C ATOM 292 SG CYS A 20 -1.964 -6.506 7.802 1.00 0.00 S ATOM 0 H CYS A 20 -4.731 -6.989 6.979 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.531 -4.535 6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.663 -7.382 5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.672 -5.950 5.479 1.00 0.00 H new ATOM 297 N ILE A 21 -4.337 -4.280 3.881 1.00 0.00 N ATOM 298 CA ILE A 21 -4.709 -4.039 2.501 1.00 0.00 C ATOM 299 C ILE A 21 -3.487 -3.636 1.686 1.00 0.00 C ATOM 300 O ILE A 21 -2.635 -2.898 2.177 1.00 0.00 O ATOM 301 CB ILE A 21 -5.739 -2.899 2.427 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.678 -2.911 3.642 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.536 -2.962 1.133 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.465 -4.194 3.812 1.00 0.00 C ATOM 0 H ILE A 21 -4.278 -3.433 4.445 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.135 -4.958 2.097 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.186 -1.960 2.441 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.089 -2.738 4.543 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.377 -2.079 3.554 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.256 -2.144 1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.858 -2.874 0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.066 -3.913 1.078 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.102 -4.116 4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.084 -4.361 2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.776 -5.030 3.935 1.00 0.00 H new ATOM 316 N PRO A 22 -3.363 -4.106 0.435 1.00 0.00 N ATOM 317 CA PRO A 22 -2.213 -3.759 -0.392 1.00 0.00 C ATOM 318 C PRO A 22 -2.301 -2.343 -0.955 1.00 0.00 C ATOM 319 O PRO A 22 -3.376 -1.874 -1.327 1.00 0.00 O ATOM 320 CB PRO A 22 -2.254 -4.802 -1.507 1.00 0.00 C ATOM 321 CG PRO A 22 -3.698 -5.138 -1.649 1.00 0.00 C ATOM 322 CD PRO A 22 -4.298 -5.009 -0.266 1.00 0.00 C ATOM 0 HA PRO A 22 -1.282 -3.766 0.175 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.845 -4.406 -2.437 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.665 -5.682 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.188 -4.463 -2.351 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.826 -6.149 -2.037 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.305 -4.593 -0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.370 -5.976 0.232 1.00 0.00 H new ATOM 330 N CYS A 23 -1.156 -1.665 -1.002 1.00 0.00 N ATOM 331 CA CYS A 23 -1.088 -0.289 -1.500 1.00 0.00 C ATOM 332 C CYS A 23 -0.964 -0.243 -3.022 1.00 0.00 C ATOM 333 O CYS A 23 -1.306 0.761 -3.646 1.00 0.00 O ATOM 334 CB CYS A 23 0.093 0.456 -0.867 1.00 0.00 C ATOM 335 SG CYS A 23 0.513 -0.092 0.823 1.00 0.00 S ATOM 0 H CYS A 23 -0.259 -2.046 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.020 0.201 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.969 0.332 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.136 1.521 -0.844 1.00 0.00 H new ATOM 340 N GLN A 24 -0.469 -1.326 -3.618 1.00 0.00 N ATOM 341 CA GLN A 24 -0.301 -1.394 -5.074 1.00 0.00 C ATOM 342 C GLN A 24 -1.548 -0.901 -5.793 1.00 0.00 C ATOM 343 O GLN A 24 -1.474 -0.105 -6.729 1.00 0.00 O ATOM 344 CB GLN A 24 0.012 -2.826 -5.537 1.00 0.00 C ATOM 345 CG GLN A 24 0.667 -3.700 -4.481 1.00 0.00 C ATOM 346 CD GLN A 24 1.194 -5.003 -5.048 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.314 -5.066 -5.555 1.00 0.00 O ATOM 348 NE2 GLN A 24 0.387 -6.055 -4.963 1.00 0.00 N ATOM 0 H GLN A 24 -0.177 -2.167 -3.120 1.00 0.00 H new ATOM 0 HA GLN A 24 0.540 -0.748 -5.326 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.915 -3.301 -5.860 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.666 -2.778 -6.408 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.487 -3.151 -4.018 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.056 -3.916 -3.694 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.534 -5.958 -4.535 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.688 -6.959 -5.326 1.00 0.00 H new ATOM 357 N LEU A 25 -2.689 -1.396 -5.347 1.00 0.00 N ATOM 358 CA LEU A 25 -3.972 -1.035 -5.932 1.00 0.00 C ATOM 359 C LEU A 25 -4.329 0.430 -5.674 1.00 0.00 C ATOM 360 O LEU A 25 -5.287 0.948 -6.248 1.00 0.00 O ATOM 361 CB LEU A 25 -5.075 -1.942 -5.382 1.00 0.00 C ATOM 362 CG LEU A 25 -6.408 -1.867 -6.130 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.008 -3.255 -6.296 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.377 -0.950 -5.399 1.00 0.00 C ATOM 0 H LEU A 25 -2.755 -2.057 -4.573 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.888 -1.171 -7.010 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.721 -2.973 -5.404 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.247 -1.686 -4.337 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.223 -1.454 -7.121 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.955 -3.180 -6.830 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.321 -3.883 -6.862 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.179 -3.697 -5.315 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.320 -0.908 -5.944 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.555 -1.335 -4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.951 0.051 -5.333 1.00 0.00 H new ATOM 376 N ARG A 26 -3.569 1.095 -4.806 1.00 0.00 N ATOM 377 CA ARG A 26 -3.831 2.494 -4.485 1.00 0.00 C ATOM 378 C ARG A 26 -2.675 3.401 -4.883 1.00 0.00 C ATOM 379 O ARG A 26 -2.751 4.623 -4.751 1.00 0.00 O ATOM 380 CB ARG A 26 -4.119 2.654 -2.994 1.00 0.00 C ATOM 381 CG ARG A 26 -5.043 1.586 -2.432 1.00 0.00 C ATOM 382 CD ARG A 26 -6.473 1.775 -2.915 1.00 0.00 C ATOM 383 NE ARG A 26 -6.953 3.130 -2.659 1.00 0.00 N ATOM 384 CZ ARG A 26 -7.354 3.563 -1.466 1.00 0.00 C ATOM 385 NH1 ARG A 26 -7.332 2.749 -0.417 1.00 0.00 N ATOM 386 NH2 ARG A 26 -7.776 4.811 -1.321 1.00 0.00 N ATOM 0 H ARG A 26 -2.772 0.690 -4.316 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.705 2.795 -5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.177 2.631 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.564 3.634 -2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.685 0.600 -2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.019 1.619 -1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.527 1.565 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.124 1.057 -2.416 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.983 3.784 -3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.007 1.788 -0.524 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.640 3.085 0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.794 5.440 -2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.083 5.142 -0.407 1.00 0.00 H new ATOM 400 N CYS A 27 -1.611 2.796 -5.366 1.00 0.00 N ATOM 401 CA CYS A 27 -0.431 3.539 -5.788 1.00 0.00 C ATOM 402 C CYS A 27 -0.653 4.189 -7.150 1.00 0.00 C ATOM 403 O CYS A 27 -0.368 5.371 -7.340 1.00 0.00 O ATOM 404 CB CYS A 27 0.794 2.620 -5.858 1.00 0.00 C ATOM 405 SG CYS A 27 1.310 1.910 -4.260 1.00 0.00 S ATOM 0 H CYS A 27 -1.534 1.785 -5.479 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.253 4.319 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.580 1.805 -6.549 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.629 3.182 -6.276 1.00 0.00 H new ATOM 410 N SER A 28 -1.142 3.399 -8.102 1.00 0.00 N ATOM 411 CA SER A 28 -1.377 3.868 -9.445 1.00 0.00 C ATOM 412 C SER A 28 -2.724 4.575 -9.602 1.00 0.00 C ATOM 413 O SER A 28 -3.191 4.775 -10.723 1.00 0.00 O ATOM 414 CB SER A 28 -1.285 2.705 -10.433 1.00 0.00 C ATOM 415 OG SER A 28 -1.529 3.140 -11.759 1.00 0.00 O ATOM 0 H SER A 28 -1.383 2.419 -7.955 1.00 0.00 H new ATOM 0 HA SER A 28 -0.602 4.603 -9.660 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.296 2.250 -10.373 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.007 1.935 -10.161 1.00 0.00 H new ATOM 0 HG SER A 28 -2.378 3.629 -11.792 1.00 0.00 H new ATOM 421 N SER A 29 -3.347 4.955 -8.492 1.00 0.00 N ATOM 422 CA SER A 29 -4.631 5.641 -8.553 1.00 0.00 C ATOM 423 C SER A 29 -4.982 6.308 -7.229 1.00 0.00 C ATOM 424 O SER A 29 -4.737 5.762 -6.153 1.00 0.00 O ATOM 425 CB SER A 29 -5.740 4.672 -8.941 1.00 0.00 C ATOM 426 OG SER A 29 -5.568 4.198 -10.266 1.00 0.00 O ATOM 0 H SER A 29 -2.988 4.802 -7.549 1.00 0.00 H new ATOM 0 HA SER A 29 -4.541 6.417 -9.313 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.749 3.830 -8.249 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.707 5.168 -8.852 1.00 0.00 H new ATOM 0 HG SER A 29 -4.924 4.767 -10.736 1.00 0.00 H new ATOM 432 N ASN A 30 -5.562 7.497 -7.335 1.00 0.00 N ATOM 433 CA ASN A 30 -5.973 8.282 -6.170 1.00 0.00 C ATOM 434 C ASN A 30 -4.777 8.718 -5.322 1.00 0.00 C ATOM 435 O ASN A 30 -4.950 9.391 -4.307 1.00 0.00 O ATOM 436 CB ASN A 30 -6.953 7.481 -5.310 1.00 0.00 C ATOM 437 CG ASN A 30 -8.307 7.320 -5.972 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.296 7.914 -5.544 1.00 0.00 O ATOM 439 ND2 ASN A 30 -8.357 6.511 -7.025 1.00 0.00 N ATOM 0 H ASN A 30 -5.762 7.947 -8.228 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.463 9.182 -6.542 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.532 6.496 -5.106 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.079 7.979 -4.349 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.241 6.363 -7.513 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.512 6.039 -7.346 1.00 0.00 H new ATOM 446 N THR A 31 -3.572 8.323 -5.743 1.00 0.00 N ATOM 447 CA THR A 31 -2.331 8.655 -5.033 1.00 0.00 C ATOM 448 C THR A 31 -2.562 8.969 -3.551 1.00 0.00 C ATOM 449 O THR A 31 -2.174 10.035 -3.070 1.00 0.00 O ATOM 450 CB THR A 31 -1.639 9.838 -5.714 1.00 0.00 C ATOM 451 OG1 THR A 31 -0.466 10.206 -5.010 1.00 0.00 O ATOM 452 CG2 THR A 31 -2.518 11.067 -5.814 1.00 0.00 C ATOM 0 H THR A 31 -3.428 7.765 -6.584 1.00 0.00 H new ATOM 0 HA THR A 31 -1.692 7.773 -5.078 1.00 0.00 H new ATOM 0 HB THR A 31 -1.404 9.495 -6.721 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.701 10.462 -4.094 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.968 11.869 -6.306 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.410 10.830 -6.394 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.810 11.388 -4.814 1.00 0.00 H new ATOM 460 N PRO A 32 -3.214 8.054 -2.803 1.00 0.00 N ATOM 461 CA PRO A 32 -3.513 8.232 -1.394 1.00 0.00 C ATOM 462 C PRO A 32 -2.668 7.353 -0.455 1.00 0.00 C ATOM 463 O PRO A 32 -3.127 7.009 0.633 1.00 0.00 O ATOM 464 CB PRO A 32 -4.965 7.759 -1.361 1.00 0.00 C ATOM 465 CG PRO A 32 -5.060 6.699 -2.434 1.00 0.00 C ATOM 466 CD PRO A 32 -3.758 6.772 -3.245 1.00 0.00 C ATOM 0 HA PRO A 32 -3.315 9.247 -1.051 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.225 7.354 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -5.652 8.582 -1.558 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.185 5.711 -1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.925 6.873 -3.074 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.088 5.942 -3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.942 6.752 -4.319 1.00 0.00 H new ATOM 474 N PRO A 33 -1.438 6.955 -0.846 1.00 0.00 N ATOM 475 CA PRO A 33 -0.596 6.103 -0.006 1.00 0.00 C ATOM 476 C PRO A 33 0.228 6.868 1.009 1.00 0.00 C ATOM 477 O PRO A 33 1.422 7.072 0.823 1.00 0.00 O ATOM 478 CB PRO A 33 0.315 5.439 -1.028 1.00 0.00 C ATOM 479 CG PRO A 33 0.526 6.494 -2.055 1.00 0.00 C ATOM 480 CD PRO A 33 -0.767 7.268 -2.127 1.00 0.00 C ATOM 0 HA PRO A 33 -1.192 5.419 0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.257 5.124 -0.579 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.147 4.550 -1.457 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.356 7.145 -1.781 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.772 6.054 -3.022 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.587 8.338 -2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.371 6.960 -2.981 1.00 0.00 H new ATOM 488 N LEU A 34 -0.402 7.271 2.097 1.00 0.00 N ATOM 489 CA LEU A 34 0.321 7.988 3.141 1.00 0.00 C ATOM 490 C LEU A 34 1.302 7.050 3.841 1.00 0.00 C ATOM 491 O LEU A 34 2.470 7.389 4.008 1.00 0.00 O ATOM 492 CB LEU A 34 -0.635 8.649 4.144 1.00 0.00 C ATOM 493 CG LEU A 34 -1.800 9.416 3.518 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.624 10.106 4.594 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.288 10.431 2.507 1.00 0.00 C ATOM 0 H LEU A 34 -1.393 7.120 2.283 1.00 0.00 H new ATOM 0 HA LEU A 34 0.887 8.791 2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.038 7.878 4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.064 9.334 4.770 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.440 8.704 2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.449 10.647 4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.021 9.360 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.994 10.806 5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.131 10.968 2.071 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.626 11.139 3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.740 9.915 1.719 1.00 0.00 H new ATOM 507 N THR A 35 0.848 5.854 4.219 1.00 0.00 N ATOM 508 CA THR A 35 1.724 4.888 4.850 1.00 0.00 C ATOM 509 C THR A 35 2.402 4.021 3.785 1.00 0.00 C ATOM 510 O THR A 35 3.148 3.097 4.108 1.00 0.00 O ATOM 511 CB THR A 35 0.938 4.008 5.823 1.00 0.00 C ATOM 512 OG1 THR A 35 1.794 3.078 6.463 1.00 0.00 O ATOM 513 CG2 THR A 35 -0.173 3.226 5.157 1.00 0.00 C ATOM 0 H THR A 35 -0.115 5.540 4.097 1.00 0.00 H new ATOM 0 HA THR A 35 2.489 5.425 5.410 1.00 0.00 H new ATOM 0 HB THR A 35 0.496 4.697 6.543 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.559 2.884 5.882 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.691 2.623 5.903 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.879 3.917 4.696 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.249 2.574 4.392 1.00 0.00 H new ATOM 521 N CYS A 36 2.132 4.323 2.508 1.00 0.00 N ATOM 522 CA CYS A 36 2.713 3.561 1.407 1.00 0.00 C ATOM 523 C CYS A 36 3.394 4.464 0.380 1.00 0.00 C ATOM 524 O CYS A 36 3.934 3.979 -0.613 1.00 0.00 O ATOM 525 CB CYS A 36 1.636 2.720 0.724 1.00 0.00 C ATOM 526 SG CYS A 36 0.706 1.641 1.860 1.00 0.00 S ATOM 0 H CYS A 36 1.519 5.085 2.218 1.00 0.00 H new ATOM 0 HA CYS A 36 3.476 2.908 1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.937 3.385 0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.103 2.104 -0.044 1.00 0.00 H new ATOM 531 N GLN A 37 3.370 5.773 0.616 1.00 0.00 N ATOM 532 CA GLN A 37 3.983 6.731 -0.297 1.00 0.00 C ATOM 533 C GLN A 37 5.371 6.277 -0.709 1.00 0.00 C ATOM 534 O GLN A 37 5.713 6.253 -1.891 1.00 0.00 O ATOM 535 CB GLN A 37 4.042 8.127 0.353 1.00 0.00 C ATOM 536 CG GLN A 37 5.104 8.304 1.433 1.00 0.00 C ATOM 537 CD GLN A 37 4.841 7.493 2.689 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.629 6.283 2.634 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.866 8.163 3.835 1.00 0.00 N ATOM 0 H GLN A 37 2.931 6.195 1.434 1.00 0.00 H new ATOM 0 HA GLN A 37 3.367 6.789 -1.194 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.218 8.866 -0.429 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.067 8.348 0.787 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.074 8.021 1.025 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.166 9.359 1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.046 9.167 3.835 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.706 7.674 4.715 1.00 0.00 H new ATOM 548 N ARG A 38 6.155 5.917 0.281 1.00 0.00 N ATOM 549 CA ARG A 38 7.515 5.450 0.050 1.00 0.00 C ATOM 550 C ARG A 38 7.518 4.246 -0.891 1.00 0.00 C ATOM 551 O ARG A 38 8.276 4.210 -1.860 1.00 0.00 O ATOM 552 CB ARG A 38 8.213 5.113 1.378 1.00 0.00 C ATOM 553 CG ARG A 38 7.780 3.798 2.014 1.00 0.00 C ATOM 554 CD ARG A 38 6.412 3.912 2.669 1.00 0.00 C ATOM 555 NE ARG A 38 6.021 2.664 3.320 1.00 0.00 N ATOM 556 CZ ARG A 38 6.583 2.199 4.435 1.00 0.00 C ATOM 557 NH1 ARG A 38 7.555 2.879 5.030 1.00 0.00 N ATOM 558 NH2 ARG A 38 6.169 1.052 4.957 1.00 0.00 N ATOM 0 H ARG A 38 5.878 5.937 1.262 1.00 0.00 H new ATOM 0 HA ARG A 38 8.075 6.255 -0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.289 5.081 1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.026 5.921 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.755 3.017 1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.516 3.495 2.759 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.426 4.717 3.404 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.669 4.179 1.917 1.00 0.00 H new ATOM 0 HE ARG A 38 5.273 2.116 2.896 1.00 0.00 H new ATOM 0 HH11 ARG A 38 7.876 3.763 4.634 1.00 0.00 H new ATOM 0 HH12 ARG A 38 7.981 2.518 5.883 1.00 0.00 H new ATOM 0 HH21 ARG A 38 5.421 0.526 4.505 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.599 0.696 5.811 1.00 0.00 H new ATOM 572 N TYR A 39 6.659 3.266 -0.611 1.00 0.00 N ATOM 573 CA TYR A 39 6.575 2.072 -1.440 1.00 0.00 C ATOM 574 C TYR A 39 6.000 2.393 -2.810 1.00 0.00 C ATOM 575 O TYR A 39 6.547 1.974 -3.830 1.00 0.00 O ATOM 576 CB TYR A 39 5.742 0.986 -0.753 1.00 0.00 C ATOM 577 CG TYR A 39 5.872 -0.367 -1.413 1.00 0.00 C ATOM 578 CD1 TYR A 39 5.232 -0.636 -2.616 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.651 -1.367 -0.844 1.00 0.00 C ATOM 580 CE1 TYR A 39 5.362 -1.866 -3.233 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.784 -2.601 -1.455 1.00 0.00 C ATOM 582 CZ TYR A 39 6.139 -2.844 -2.648 1.00 0.00 C ATOM 583 OH TYR A 39 6.271 -4.069 -3.260 1.00 0.00 O ATOM 0 H TYR A 39 6.016 3.278 0.181 1.00 0.00 H new ATOM 0 HA TYR A 39 7.588 1.694 -1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.049 0.906 0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.694 1.285 -0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.623 0.128 -3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.160 -1.178 0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.858 -2.060 -4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.390 -3.370 -0.999 1.00 0.00 H new ATOM 0 HH TYR A 39 6.852 -4.644 -2.719 1.00 0.00 H new ATOM 593 N CYS A 40 4.913 3.152 -2.840 1.00 0.00 N ATOM 594 CA CYS A 40 4.303 3.528 -4.111 1.00 0.00 C ATOM 595 C CYS A 40 5.321 4.276 -4.959 1.00 0.00 C ATOM 596 O CYS A 40 5.333 4.156 -6.184 1.00 0.00 O ATOM 597 CB CYS A 40 3.056 4.390 -3.896 1.00 0.00 C ATOM 598 SG CYS A 40 1.673 3.525 -3.081 1.00 0.00 S ATOM 0 H CYS A 40 4.440 3.516 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 40 3.992 2.620 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.329 5.259 -3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.716 4.763 -4.862 1.00 0.00 H new ATOM 603 N ASN A 41 6.193 5.026 -4.293 1.00 0.00 N ATOM 604 CA ASN A 41 7.230 5.763 -4.985 1.00 0.00 C ATOM 605 C ASN A 41 8.216 4.792 -5.619 1.00 0.00 C ATOM 606 O ASN A 41 8.941 5.140 -6.552 1.00 0.00 O ATOM 607 CB ASN A 41 7.935 6.737 -4.025 1.00 0.00 C ATOM 608 CG ASN A 41 9.450 6.608 -4.037 1.00 0.00 C ATOM 609 OD1 ASN A 41 10.155 7.484 -4.540 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.955 5.513 -3.482 1.00 0.00 N ATOM 0 H ASN A 41 6.198 5.136 -3.279 1.00 0.00 H new ATOM 0 HA ASN A 41 6.778 6.358 -5.779 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.663 7.758 -4.291 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.571 6.564 -3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.965 5.371 -3.460 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.333 4.813 -3.077 1.00 0.00 H new ATOM 617 N ALA A 42 8.212 3.568 -5.116 1.00 0.00 N ATOM 618 CA ALA A 42 9.079 2.526 -5.643 1.00 0.00 C ATOM 619 C ALA A 42 8.326 1.666 -6.647 1.00 0.00 C ATOM 620 O ALA A 42 8.725 0.543 -6.955 1.00 0.00 O ATOM 621 CB ALA A 42 9.650 1.676 -4.518 1.00 0.00 C ATOM 0 H ALA A 42 7.617 3.271 -4.342 1.00 0.00 H new ATOM 0 HA ALA A 42 9.914 3.001 -6.158 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.295 0.904 -4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.230 2.307 -3.844 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.835 1.208 -3.966 1.00 0.00 H new ATOM 627 N SER A 43 7.236 2.222 -7.154 1.00 0.00 N ATOM 628 CA SER A 43 6.404 1.550 -8.134 1.00 0.00 C ATOM 629 C SER A 43 5.908 2.550 -9.175 1.00 0.00 C ATOM 630 O SER A 43 6.189 2.410 -10.365 1.00 0.00 O ATOM 631 CB SER A 43 5.217 0.869 -7.449 1.00 0.00 C ATOM 632 OG SER A 43 5.564 -0.427 -6.995 1.00 0.00 O ATOM 0 H SER A 43 6.905 3.152 -6.896 1.00 0.00 H new ATOM 0 HA SER A 43 7.001 0.787 -8.634 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.883 1.475 -6.607 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.381 0.802 -8.145 1.00 0.00 H new ATOM 0 HG SER A 43 4.789 -0.840 -6.560 1.00 0.00 H new ATOM 638 N VAL A 44 5.171 3.561 -8.708 1.00 0.00 N ATOM 639 CA VAL A 44 4.625 4.602 -9.580 1.00 0.00 C ATOM 640 C VAL A 44 4.145 4.018 -10.898 1.00 0.00 C ATOM 641 O VAL A 44 4.415 4.550 -11.975 1.00 0.00 O ATOM 642 CB VAL A 44 5.650 5.731 -9.841 1.00 0.00 C ATOM 643 CG1 VAL A 44 6.838 5.216 -10.644 1.00 0.00 C ATOM 644 CG2 VAL A 44 4.985 6.902 -10.549 1.00 0.00 C ATOM 0 H VAL A 44 4.938 3.680 -7.722 1.00 0.00 H new ATOM 0 HA VAL A 44 3.772 5.036 -9.058 1.00 0.00 H new ATOM 0 HB VAL A 44 6.024 6.079 -8.878 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.543 6.030 -10.813 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.332 4.417 -10.091 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.490 4.832 -11.603 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.721 7.687 -10.724 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.578 6.567 -11.503 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.179 7.293 -9.928 1.00 0.00 H new ATOM 654 N THR A 45 3.431 2.913 -10.784 1.00 0.00 N ATOM 655 CA THR A 45 2.883 2.204 -11.941 1.00 0.00 C ATOM 656 C THR A 45 3.986 1.544 -12.777 1.00 0.00 C ATOM 657 O THR A 45 3.855 0.388 -13.179 1.00 0.00 O ATOM 658 CB THR A 45 2.045 3.153 -12.809 1.00 0.00 C ATOM 659 OG1 THR A 45 0.903 3.600 -12.100 1.00 0.00 O ATOM 660 CG2 THR A 45 1.562 2.524 -14.099 1.00 0.00 C ATOM 0 H THR A 45 3.211 2.476 -9.889 1.00 0.00 H new ATOM 0 HA THR A 45 2.237 1.411 -11.564 1.00 0.00 H new ATOM 0 HB THR A 45 2.712 3.979 -13.055 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.114 3.105 -12.405 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.977 3.251 -14.662 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.420 2.210 -14.694 1.00 0.00 H new ATOM 0 HG23 THR A 45 0.941 1.657 -13.871 1.00 0.00 H new ATOM 668 N ASN A 46 5.067 2.276 -13.039 1.00 0.00 N ATOM 669 CA ASN A 46 6.172 1.750 -13.823 1.00 0.00 C ATOM 670 C ASN A 46 7.471 2.474 -13.482 1.00 0.00 C ATOM 671 O ASN A 46 7.560 3.151 -12.458 1.00 0.00 O ATOM 672 CB ASN A 46 5.870 1.878 -15.319 1.00 0.00 C ATOM 673 CG ASN A 46 6.257 0.634 -16.094 1.00 0.00 C ATOM 674 OD1 ASN A 46 7.135 -0.122 -15.678 1.00 0.00 O ATOM 675 ND2 ASN A 46 5.603 0.416 -17.229 1.00 0.00 N ATOM 0 H ASN A 46 5.197 3.235 -12.718 1.00 0.00 H new ATOM 0 HA ASN A 46 6.294 0.695 -13.578 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.806 2.073 -15.457 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.406 2.736 -15.723 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.821 -0.405 -17.794 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.882 1.069 -17.536 1.00 0.00 H new ATOM 682 N SER A 47 8.466 2.339 -14.358 1.00 0.00 N ATOM 683 CA SER A 47 9.757 2.975 -14.183 1.00 0.00 C ATOM 684 C SER A 47 10.833 2.247 -14.984 1.00 0.00 C ATOM 685 O SER A 47 11.104 1.071 -14.749 1.00 0.00 O ATOM 686 CB SER A 47 10.160 3.039 -12.705 1.00 0.00 C ATOM 687 OG SER A 47 9.757 1.868 -12.016 1.00 0.00 O ATOM 0 H SER A 47 8.392 1.782 -15.209 1.00 0.00 H new ATOM 0 HA SER A 47 9.667 3.996 -14.555 1.00 0.00 H new ATOM 0 HB2 SER A 47 11.240 3.159 -12.624 1.00 0.00 H new ATOM 0 HB3 SER A 47 9.707 3.914 -12.239 1.00 0.00 H new ATOM 0 HG SER A 47 8.891 2.024 -11.584 1.00 0.00 H new ATOM 693 N VAL A 48 11.446 2.967 -15.924 1.00 0.00 N ATOM 694 CA VAL A 48 12.500 2.423 -16.768 1.00 0.00 C ATOM 695 C VAL A 48 12.828 3.393 -17.890 1.00 0.00 C ATOM 696 O VAL A 48 12.127 3.465 -18.900 1.00 0.00 O ATOM 697 CB VAL A 48 12.144 1.070 -17.399 1.00 0.00 C ATOM 698 CG1 VAL A 48 12.615 -0.083 -16.525 1.00 0.00 C ATOM 699 CG2 VAL A 48 10.652 0.973 -17.685 1.00 0.00 C ATOM 0 H VAL A 48 11.223 3.943 -16.119 1.00 0.00 H new ATOM 0 HA VAL A 48 13.355 2.272 -16.109 1.00 0.00 H new ATOM 0 HB VAL A 48 12.668 0.998 -18.352 1.00 0.00 H new ATOM 0 HG11 VAL A 48 12.349 -1.029 -16.997 1.00 0.00 H new ATOM 0 HG12 VAL A 48 13.697 -0.029 -16.404 1.00 0.00 H new ATOM 0 HG13 VAL A 48 12.137 -0.018 -15.548 1.00 0.00 H new ATOM 0 HG21 VAL A 48 10.429 0.004 -18.132 1.00 0.00 H new ATOM 0 HG22 VAL A 48 10.095 1.080 -16.754 1.00 0.00 H new ATOM 0 HG23 VAL A 48 10.361 1.766 -18.374 1.00 0.00 H new ATOM 709 N LYS A 49 13.897 4.132 -17.695 1.00 0.00 N ATOM 710 CA LYS A 49 14.352 5.115 -18.673 1.00 0.00 C ATOM 711 C LYS A 49 13.308 6.209 -18.874 1.00 0.00 C ATOM 712 O LYS A 49 12.106 5.946 -18.844 1.00 0.00 O ATOM 713 CB LYS A 49 14.660 4.436 -20.009 1.00 0.00 C ATOM 714 CG LYS A 49 16.099 3.963 -20.133 1.00 0.00 C ATOM 715 CD LYS A 49 16.536 3.881 -21.588 1.00 0.00 C ATOM 716 CE LYS A 49 17.409 5.063 -21.979 1.00 0.00 C ATOM 717 NZ LYS A 49 18.561 4.649 -22.826 1.00 0.00 N ATOM 0 H LYS A 49 14.479 4.075 -16.859 1.00 0.00 H new ATOM 0 HA LYS A 49 15.263 5.574 -18.289 1.00 0.00 H new ATOM 0 HB2 LYS A 49 13.994 3.583 -20.136 1.00 0.00 H new ATOM 0 HB3 LYS A 49 14.444 5.132 -20.819 1.00 0.00 H new ATOM 0 HG2 LYS A 49 16.755 4.646 -19.593 1.00 0.00 H new ATOM 0 HG3 LYS A 49 16.203 2.984 -19.665 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.084 2.953 -21.752 1.00 0.00 H new ATOM 0 HD3 LYS A 49 15.657 3.849 -22.231 1.00 0.00 H new ATOM 0 HE2 LYS A 49 16.808 5.795 -22.518 1.00 0.00 H new ATOM 0 HE3 LYS A 49 17.779 5.554 -21.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.130 5.484 -23.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.150 3.970 -22.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.209 4.203 -23.697 1.00 0.00 H new HETATM 731 N CY1 A 50 13.776 7.435 -19.078 1.00 0.00 N HETATM 732 CA CY1 A 50 12.883 8.570 -19.284 1.00 0.00 C HETATM 733 CB CY1 A 50 13.439 9.816 -18.591 1.00 0.00 C HETATM 734 SG CY1 A 50 13.164 9.793 -16.810 1.00 0.00 S HETATM 735 CD CY1 A 50 14.310 11.057 -16.225 1.00 0.00 C HETATM 736 NE CY1 A 50 13.609 12.321 -16.020 1.00 0.00 N HETATM 737 CZ CY1 A 50 13.599 12.989 -14.872 1.00 0.00 C HETATM 738 OAC CY1 A 50 14.180 12.617 -13.851 1.00 0.00 O HETATM 739 CM CY1 A 50 12.809 14.284 -14.873 1.00 0.00 C HETATM 740 C CY1 A 50 12.684 8.846 -20.771 1.00 0.00 C HETATM 741 O CY1 A 50 11.553 8.979 -21.237 1.00 0.00 O HETATM 0 HM3 CY1 A 50 13.224 14.963 -15.618 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 11.767 14.074 -15.114 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 12.868 14.747 -13.888 1.00 0.00 H new HETATM 0 HE CY1 A 50 13.095 12.716 -16.807 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 14.773 10.734 -15.292 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 15.113 11.192 -16.949 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 14.508 9.892 -18.790 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 12.972 10.704 -19.017 1.00 0.00 H new HETATM 0 HA CY1 A 50 11.915 8.321 -18.848 1.00 0.00 H new HETATM 0 H CY1 A 50 14.631 7.551 -18.533 1.00 0.00 H new HETATM 752 N NH2 A 51 13.772 8.932 -21.529 1.00 0.00 N TER 755 NH2 A 51