USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 hydrogens (0 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 Set 1.1: A 12 SER OG : rot -38:sc= 0.734 USER MOD Set 1.2: B 3 ASN :FLIP amide:sc= 0.554 F(o=-0.2,f=1.3) USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.0978 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 9 SER OG : rot -80:sc= 1.06 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.82 K(o=0.82,f=-4.3!) USER MOD Single : A 18 ASN : amide:sc= 1.07 K(o=1.1,f=-0.0063) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.333 USER MOD Single : A 21 ASN : amide:sc= 1.46 K(o=1.5,f=-0.049) USER MOD Single : B 1 PHE N :NH3+ 143:sc= 0.472 (180deg=0.0402) USER MOD Single : B 4 GLN : amide:sc= 0.202 X(o=0.2,f=-0.02) USER MOD Single : B 5 HIS : no HD1:sc= 0.749 K(o=0.75,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc=0.000912 USER MOD Single : B 10 HIS : no HD1:sc= -0.0322 X(o=-0.032,f=-0.032) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.754 26.525 -10.114 1.00 0.00 N ATOM 2 CA GLY A 1 -20.556 25.105 -9.779 1.00 0.00 C ATOM 3 C GLY A 1 -21.509 24.240 -10.573 1.00 0.00 C ATOM 4 O GLY A 1 -21.888 24.642 -11.667 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.830 26.981 -10.253 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.312 26.601 -10.988 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.260 26.997 -9.338 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.527 24.814 -9.992 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.717 24.950 -8.712 1.00 0.00 H new ATOM 10 N ILE A 2 -21.890 23.078 -10.031 1.00 0.00 N ATOM 11 CA ILE A 2 -22.642 22.012 -10.729 1.00 0.00 C ATOM 12 C ILE A 2 -23.952 22.489 -11.389 1.00 0.00 C ATOM 13 O ILE A 2 -24.171 22.241 -12.574 1.00 0.00 O ATOM 14 CB ILE A 2 -22.855 20.820 -9.753 1.00 0.00 C ATOM 15 CG1 ILE A 2 -23.548 19.603 -10.403 1.00 0.00 C ATOM 16 CG2 ILE A 2 -23.644 21.188 -8.480 1.00 0.00 C ATOM 17 CD1 ILE A 2 -22.657 18.894 -11.428 1.00 0.00 C ATOM 0 H ILE A 2 -21.680 22.839 -9.062 1.00 0.00 H new ATOM 0 HA ILE A 2 -22.040 21.680 -11.575 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.835 20.552 -9.477 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -23.835 18.895 -9.625 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -24.466 19.930 -10.890 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -23.751 20.305 -7.850 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -23.108 21.962 -7.931 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -24.631 21.557 -8.758 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.195 18.047 -11.853 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.391 19.591 -12.223 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -21.750 18.539 -10.938 1.00 0.00 H new ATOM 29 N VAL A 3 -24.782 23.207 -10.623 1.00 0.00 N ATOM 30 CA VAL A 3 -26.006 23.939 -11.011 1.00 0.00 C ATOM 31 C VAL A 3 -26.764 23.356 -12.210 1.00 0.00 C ATOM 32 O VAL A 3 -27.631 22.506 -12.027 1.00 0.00 O ATOM 33 CB VAL A 3 -25.768 25.463 -11.115 1.00 0.00 C ATOM 34 CG1 VAL A 3 -27.072 26.244 -11.339 1.00 0.00 C ATOM 35 CG2 VAL A 3 -25.143 26.009 -9.824 1.00 0.00 C ATOM 0 H VAL A 3 -24.602 23.303 -9.623 1.00 0.00 H new ATOM 0 HA VAL A 3 -26.696 23.783 -10.182 1.00 0.00 H new ATOM 0 HB VAL A 3 -25.102 25.599 -11.967 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -26.851 27.309 -11.405 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -27.540 25.912 -12.266 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -27.751 26.065 -10.505 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -24.985 27.083 -9.922 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -25.812 25.816 -8.986 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -24.187 25.517 -9.646 1.00 0.00 H new ATOM 45 N GLU A 4 -26.467 23.804 -13.436 1.00 0.00 N ATOM 46 CA GLU A 4 -27.295 23.499 -14.603 1.00 0.00 C ATOM 47 C GLU A 4 -27.298 22.011 -14.988 1.00 0.00 C ATOM 48 O GLU A 4 -28.270 21.560 -15.589 1.00 0.00 O ATOM 49 CB GLU A 4 -26.890 24.414 -15.777 1.00 0.00 C ATOM 50 CG GLU A 4 -27.801 24.318 -17.018 1.00 0.00 C ATOM 51 CD GLU A 4 -29.265 24.676 -16.752 1.00 0.00 C ATOM 52 OE1 GLU A 4 -29.706 25.149 -15.715 1.00 0.00 O ATOM 53 OE2 GLU A 4 -30.100 24.447 -17.781 1.00 0.00 O ATOM 0 H GLU A 4 -25.653 24.383 -13.643 1.00 0.00 H new ATOM 0 HA GLU A 4 -28.331 23.708 -14.335 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -26.883 25.447 -15.428 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -25.870 24.171 -16.073 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -27.412 24.979 -17.792 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -27.753 23.303 -17.412 1.00 0.00 H new ATOM 61 N GLN A 5 -26.289 21.222 -14.598 1.00 0.00 N ATOM 62 CA GLN A 5 -26.308 19.765 -14.810 1.00 0.00 C ATOM 63 C GLN A 5 -27.457 19.064 -14.059 1.00 0.00 C ATOM 64 O GLN A 5 -27.876 17.989 -14.465 1.00 0.00 O ATOM 65 CB GLN A 5 -24.955 19.147 -14.422 1.00 0.00 C ATOM 66 CG GLN A 5 -23.797 19.669 -15.293 1.00 0.00 C ATOM 67 CD GLN A 5 -22.521 18.831 -15.204 1.00 0.00 C ATOM 68 OE1 GLN A 5 -22.426 17.828 -14.521 1.00 0.00 O ATOM 69 NE2 GLN A 5 -21.469 19.215 -15.894 1.00 0.00 N ATOM 0 H GLN A 5 -25.448 21.566 -14.134 1.00 0.00 H new ATOM 0 HA GLN A 5 -26.486 19.605 -15.874 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -24.746 19.367 -13.375 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -25.015 18.063 -14.514 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -24.125 19.703 -16.332 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -23.568 20.693 -14.998 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -21.518 20.052 -16.476 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.604 18.676 -15.848 1.00 0.00 H new ATOM 78 N CYS A 6 -28.007 19.688 -13.012 1.00 0.00 N ATOM 79 CA CYS A 6 -29.185 19.208 -12.283 1.00 0.00 C ATOM 80 C CYS A 6 -30.529 19.726 -12.838 1.00 0.00 C ATOM 81 O CYS A 6 -31.573 19.451 -12.252 1.00 0.00 O ATOM 82 CB CYS A 6 -29.025 19.600 -10.811 1.00 0.00 C ATOM 83 SG CYS A 6 -27.550 18.960 -9.976 1.00 0.00 S ATOM 0 H CYS A 6 -27.636 20.562 -12.639 1.00 0.00 H new ATOM 0 HA CYS A 6 -29.229 18.126 -12.406 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -29.013 20.688 -10.744 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -29.905 19.257 -10.266 1.00 0.00 H new ATOM 88 N CYS A 7 -30.522 20.511 -13.923 1.00 0.00 N ATOM 89 CA CYS A 7 -31.727 21.144 -14.472 1.00 0.00 C ATOM 90 C CYS A 7 -31.886 20.942 -15.994 1.00 0.00 C ATOM 91 O CYS A 7 -32.999 20.733 -16.471 1.00 0.00 O ATOM 92 CB CYS A 7 -31.731 22.612 -14.028 1.00 0.00 C ATOM 93 SG CYS A 7 -33.183 23.575 -14.526 1.00 0.00 S ATOM 0 H CYS A 7 -29.674 20.726 -14.448 1.00 0.00 H new ATOM 0 HA CYS A 7 -32.615 20.654 -14.072 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -31.650 22.645 -12.941 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -30.841 23.097 -14.428 1.00 0.00 H new ATOM 98 N ALA A 8 -30.782 20.896 -16.748 1.00 0.00 N ATOM 99 CA ALA A 8 -30.734 20.348 -18.110 1.00 0.00 C ATOM 100 C ALA A 8 -30.685 18.800 -18.144 1.00 0.00 C ATOM 101 O ALA A 8 -30.781 18.202 -19.210 1.00 0.00 O ATOM 102 CB ALA A 8 -29.514 20.950 -18.819 1.00 0.00 C ATOM 0 H ALA A 8 -29.880 21.245 -16.424 1.00 0.00 H new ATOM 0 HA ALA A 8 -31.656 20.619 -18.624 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -29.454 20.559 -19.835 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -29.612 22.035 -18.853 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -28.608 20.684 -18.274 1.00 0.00 H new ATOM 108 N SER A 9 -30.515 18.157 -16.987 1.00 0.00 N ATOM 109 CA SER A 9 -30.474 16.705 -16.781 1.00 0.00 C ATOM 110 C SER A 9 -30.864 16.395 -15.330 1.00 0.00 C ATOM 111 O SER A 9 -30.925 17.296 -14.493 1.00 0.00 O ATOM 112 CB SER A 9 -29.067 16.175 -17.113 1.00 0.00 C ATOM 113 OG SER A 9 -28.915 14.800 -16.807 1.00 0.00 O ATOM 0 H SER A 9 -30.394 18.668 -16.112 1.00 0.00 H new ATOM 0 HA SER A 9 -31.183 16.207 -17.443 1.00 0.00 H new ATOM 0 HB2 SER A 9 -28.865 16.332 -18.173 1.00 0.00 H new ATOM 0 HB3 SER A 9 -28.326 16.751 -16.558 1.00 0.00 H new ATOM 0 HG SER A 9 -28.751 14.695 -15.847 1.00 0.00 H new ATOM 119 N VAL A 10 -31.114 15.125 -15.011 1.00 0.00 N ATOM 120 CA VAL A 10 -30.991 14.648 -13.625 1.00 0.00 C ATOM 121 C VAL A 10 -29.514 14.644 -13.204 1.00 0.00 C ATOM 122 O VAL A 10 -28.634 14.473 -14.052 1.00 0.00 O ATOM 123 CB VAL A 10 -31.621 13.255 -13.424 1.00 0.00 C ATOM 124 CG1 VAL A 10 -33.123 13.274 -13.720 1.00 0.00 C ATOM 125 CG2 VAL A 10 -30.966 12.146 -14.259 1.00 0.00 C ATOM 0 H VAL A 10 -31.400 14.412 -15.682 1.00 0.00 H new ATOM 0 HA VAL A 10 -31.547 15.337 -12.988 1.00 0.00 H new ATOM 0 HB VAL A 10 -31.445 13.021 -12.374 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -33.536 12.277 -13.569 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -33.617 13.977 -13.049 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -33.286 13.582 -14.753 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -31.466 11.198 -14.061 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -31.054 12.388 -15.318 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -29.913 12.063 -13.992 1.00 0.00 H new ATOM 135 N CYS A 11 -29.240 14.784 -11.905 1.00 0.00 N ATOM 136 CA CYS A 11 -27.888 14.727 -11.342 1.00 0.00 C ATOM 137 C CYS A 11 -27.807 13.875 -10.064 1.00 0.00 C ATOM 138 O CYS A 11 -28.815 13.515 -9.444 1.00 0.00 O ATOM 139 CB CYS A 11 -27.365 16.154 -11.124 1.00 0.00 C ATOM 140 SG CYS A 11 -28.030 17.007 -9.667 1.00 0.00 S ATOM 0 H CYS A 11 -29.963 14.943 -11.203 1.00 0.00 H new ATOM 0 HA CYS A 11 -27.242 14.221 -12.060 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -26.279 16.117 -11.039 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -27.595 16.747 -12.009 1.00 0.00 H new ATOM 145 N SER A 12 -26.584 13.530 -9.664 1.00 0.00 N ATOM 146 CA SER A 12 -26.289 12.765 -8.453 1.00 0.00 C ATOM 147 C SER A 12 -26.155 13.673 -7.233 1.00 0.00 C ATOM 148 O SER A 12 -25.428 14.662 -7.265 1.00 0.00 O ATOM 149 CB SER A 12 -24.983 11.989 -8.633 1.00 0.00 C ATOM 150 OG SER A 12 -25.148 10.938 -9.560 1.00 0.00 O ATOM 0 H SER A 12 -25.747 13.782 -10.189 1.00 0.00 H new ATOM 0 HA SER A 12 -27.120 12.079 -8.288 1.00 0.00 H new ATOM 0 HB2 SER A 12 -24.199 12.663 -8.977 1.00 0.00 H new ATOM 0 HB3 SER A 12 -24.659 11.586 -7.673 1.00 0.00 H new ATOM 0 HG SER A 12 -26.034 10.535 -9.443 1.00 0.00 H new ATOM 156 N LEU A 13 -26.731 13.266 -6.097 1.00 0.00 N ATOM 157 CA LEU A 13 -26.551 13.955 -4.808 1.00 0.00 C ATOM 158 C LEU A 13 -25.065 14.078 -4.408 1.00 0.00 C ATOM 159 O LEU A 13 -24.663 15.041 -3.767 1.00 0.00 O ATOM 160 CB LEU A 13 -27.351 13.222 -3.713 1.00 0.00 C ATOM 161 CG LEU A 13 -28.862 13.057 -3.980 1.00 0.00 C ATOM 162 CD1 LEU A 13 -29.516 12.381 -2.774 1.00 0.00 C ATOM 163 CD2 LEU A 13 -29.586 14.380 -4.237 1.00 0.00 C ATOM 0 H LEU A 13 -27.337 12.448 -6.042 1.00 0.00 H new ATOM 0 HA LEU A 13 -26.929 14.971 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -26.916 12.232 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -27.224 13.762 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 13 -28.951 12.454 -4.884 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -30.584 12.262 -2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -29.064 11.402 -2.616 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -29.367 12.996 -1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -30.644 14.187 -4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -29.478 15.029 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -29.153 14.868 -5.110 1.00 0.00 H new ATOM 175 N TYR A 14 -24.216 13.155 -4.860 1.00 0.00 N ATOM 176 CA TYR A 14 -22.762 13.195 -4.669 1.00 0.00 C ATOM 177 C TYR A 14 -22.094 14.392 -5.378 1.00 0.00 C ATOM 178 O TYR A 14 -21.127 14.947 -4.868 1.00 0.00 O ATOM 179 CB TYR A 14 -22.178 11.845 -5.128 1.00 0.00 C ATOM 180 CG TYR A 14 -23.047 10.648 -4.759 1.00 0.00 C ATOM 181 CD1 TYR A 14 -23.399 10.424 -3.412 1.00 0.00 C ATOM 182 CD2 TYR A 14 -23.594 9.829 -5.768 1.00 0.00 C ATOM 183 CE1 TYR A 14 -24.318 9.411 -3.076 1.00 0.00 C ATOM 184 CE2 TYR A 14 -24.516 8.818 -5.436 1.00 0.00 C ATOM 185 CZ TYR A 14 -24.887 8.612 -4.091 1.00 0.00 C ATOM 186 OH TYR A 14 -25.795 7.652 -3.771 1.00 0.00 O ATOM 0 H TYR A 14 -24.527 12.336 -5.383 1.00 0.00 H new ATOM 0 HA TYR A 14 -22.548 13.347 -3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -22.043 11.866 -6.209 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -21.190 11.717 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -22.962 11.032 -2.634 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -23.305 9.978 -6.798 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -24.587 9.246 -2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -24.940 8.199 -6.213 1.00 0.00 H new ATOM 0 HH TYR A 14 -26.088 7.194 -4.586 1.00 0.00 H new ATOM 196 N GLN A 15 -22.646 14.869 -6.501 1.00 0.00 N ATOM 197 CA GLN A 15 -22.184 16.094 -7.171 1.00 0.00 C ATOM 198 C GLN A 15 -22.627 17.366 -6.424 1.00 0.00 C ATOM 199 O GLN A 15 -21.992 18.410 -6.567 1.00 0.00 O ATOM 200 CB GLN A 15 -22.682 16.119 -8.625 1.00 0.00 C ATOM 201 CG GLN A 15 -22.112 14.976 -9.490 1.00 0.00 C ATOM 202 CD GLN A 15 -22.984 14.638 -10.699 1.00 0.00 C ATOM 203 OE1 GLN A 15 -24.203 14.681 -10.663 1.00 0.00 O ATOM 204 NE2 GLN A 15 -22.404 14.232 -11.803 1.00 0.00 N ATOM 0 H GLN A 15 -23.428 14.415 -6.973 1.00 0.00 H new ATOM 0 HA GLN A 15 -21.094 16.083 -7.165 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -23.770 16.059 -8.629 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -22.414 17.074 -9.076 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -21.116 15.254 -9.836 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -21.998 14.085 -8.873 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -21.386 14.187 -11.858 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -22.970 13.961 -12.607 1.00 0.00 H new ATOM 213 N LEU A 16 -23.671 17.278 -5.587 1.00 0.00 N ATOM 214 CA LEU A 16 -24.014 18.312 -4.603 1.00 0.00 C ATOM 215 C LEU A 16 -23.071 18.260 -3.390 1.00 0.00 C ATOM 216 O LEU A 16 -22.697 19.307 -2.872 1.00 0.00 O ATOM 217 CB LEU A 16 -25.487 18.188 -4.162 1.00 0.00 C ATOM 218 CG LEU A 16 -26.524 18.089 -5.293 1.00 0.00 C ATOM 219 CD1 LEU A 16 -27.923 18.008 -4.685 1.00 0.00 C ATOM 220 CD2 LEU A 16 -26.481 19.292 -6.234 1.00 0.00 C ATOM 0 H LEU A 16 -24.306 16.480 -5.575 1.00 0.00 H new ATOM 0 HA LEU A 16 -23.886 19.282 -5.083 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -25.583 17.305 -3.530 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -25.734 19.051 -3.544 1.00 0.00 H new ATOM 0 HG LEU A 16 -26.286 17.196 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -28.663 17.938 -5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.992 17.127 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -28.114 18.902 -4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -27.233 19.171 -7.014 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -26.686 20.202 -5.670 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -25.493 19.362 -6.690 1.00 0.00 H new ATOM 232 N GLU A 17 -22.609 17.069 -2.982 1.00 0.00 N ATOM 233 CA GLU A 17 -21.570 16.943 -1.948 1.00 0.00 C ATOM 234 C GLU A 17 -20.240 17.596 -2.343 1.00 0.00 C ATOM 235 O GLU A 17 -19.537 18.090 -1.467 1.00 0.00 O ATOM 236 CB GLU A 17 -21.347 15.489 -1.507 1.00 0.00 C ATOM 237 CG GLU A 17 -22.567 14.926 -0.773 1.00 0.00 C ATOM 238 CD GLU A 17 -22.263 13.609 -0.082 1.00 0.00 C ATOM 239 OE1 GLU A 17 -22.462 12.502 -0.565 1.00 0.00 O ATOM 240 OE2 GLU A 17 -21.729 13.713 1.153 1.00 0.00 O ATOM 0 H GLU A 17 -22.939 16.178 -3.353 1.00 0.00 H new ATOM 0 HA GLU A 17 -21.959 17.496 -1.093 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -21.131 14.873 -2.380 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -20.474 15.436 -0.856 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -22.911 15.651 -0.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -23.382 14.782 -1.483 1.00 0.00 H new ATOM 248 N ASN A 18 -19.936 17.705 -3.641 1.00 0.00 N ATOM 249 CA ASN A 18 -18.812 18.502 -4.152 1.00 0.00 C ATOM 250 C ASN A 18 -18.964 20.023 -3.881 1.00 0.00 C ATOM 251 O ASN A 18 -18.039 20.786 -4.155 1.00 0.00 O ATOM 252 CB ASN A 18 -18.646 18.185 -5.655 1.00 0.00 C ATOM 253 CG ASN A 18 -17.210 18.246 -6.163 1.00 0.00 C ATOM 254 OD1 ASN A 18 -16.775 17.396 -6.920 1.00 0.00 O ATOM 255 ND2 ASN A 18 -16.419 19.215 -5.770 1.00 0.00 N ATOM 0 H ASN A 18 -20.468 17.238 -4.375 1.00 0.00 H new ATOM 0 HA ASN A 18 -17.907 18.224 -3.612 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -19.044 17.189 -5.849 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -19.251 18.887 -6.230 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -15.454 19.250 -6.098 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -16.769 19.934 -5.136 1.00 0.00 H new ATOM 262 N TYR A 19 -20.116 20.466 -3.363 1.00 0.00 N ATOM 263 CA TYR A 19 -20.415 21.844 -2.965 1.00 0.00 C ATOM 264 C TYR A 19 -20.984 21.959 -1.537 1.00 0.00 C ATOM 265 O TYR A 19 -21.481 23.022 -1.170 1.00 0.00 O ATOM 266 CB TYR A 19 -21.302 22.504 -4.038 1.00 0.00 C ATOM 267 CG TYR A 19 -20.540 22.805 -5.314 1.00 0.00 C ATOM 268 CD1 TYR A 19 -19.671 23.913 -5.337 1.00 0.00 C ATOM 269 CD2 TYR A 19 -20.614 21.943 -6.429 1.00 0.00 C ATOM 270 CE1 TYR A 19 -18.850 24.146 -6.454 1.00 0.00 C ATOM 271 CE2 TYR A 19 -19.802 22.181 -7.556 1.00 0.00 C ATOM 272 CZ TYR A 19 -18.906 23.272 -7.557 1.00 0.00 C ATOM 273 OH TYR A 19 -18.096 23.492 -8.626 1.00 0.00 O ATOM 0 H TYR A 19 -20.905 19.839 -3.202 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.478 22.398 -2.912 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -22.141 21.847 -4.266 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -21.720 23.429 -3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -19.635 24.586 -4.493 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -21.292 21.102 -6.419 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -18.179 24.992 -6.466 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -19.865 21.531 -8.416 1.00 0.00 H new ATOM 0 HH TYR A 19 -18.254 22.802 -9.303 1.00 0.00 H new ATOM 283 N CYS A 20 -20.876 20.914 -0.706 1.00 0.00 N ATOM 284 CA CYS A 20 -20.915 21.100 0.749 1.00 0.00 C ATOM 285 C CYS A 20 -19.640 21.815 1.233 1.00 0.00 C ATOM 286 O CYS A 20 -18.685 21.978 0.470 1.00 0.00 O ATOM 287 CB CYS A 20 -21.048 19.751 1.473 1.00 0.00 C ATOM 288 SG CYS A 20 -22.507 18.749 1.094 1.00 0.00 S ATOM 0 H CYS A 20 -20.763 19.947 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 20 -21.786 21.713 0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -20.162 19.157 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -21.038 19.941 2.546 1.00 0.00 H new ATOM 293 N ASN A 21 -19.612 22.174 2.518 1.00 0.00 N ATOM 294 CA ASN A 21 -18.369 22.436 3.252 1.00 0.00 C ATOM 295 C ASN A 21 -18.238 21.481 4.458 1.00 0.00 C ATOM 296 O ASN A 21 -18.334 20.260 4.208 1.00 0.00 O ATOM 297 CB ASN A 21 -18.262 23.958 3.513 1.00 0.00 C ATOM 298 CG ASN A 21 -19.436 24.560 4.267 1.00 0.00 C ATOM 299 OD1 ASN A 21 -20.284 25.255 3.722 1.00 0.00 O ATOM 300 ND2 ASN A 21 -19.507 24.280 5.539 1.00 0.00 N ATOM 301 OXT ASN A 21 -18.101 21.957 5.605 1.00 0.00 O ATOM 0 H ASN A 21 -20.453 22.292 3.082 1.00 0.00 H new ATOM 0 HA ASN A 21 -17.477 22.196 2.674 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -17.349 24.152 4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -18.162 24.470 2.556 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -20.279 24.642 6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -18.790 23.699 5.974 1.00 0.00 H new ATOM 309 N PHE B 1 -30.340 4.420 -3.947 1.00 0.00 N ATOM 310 CA PHE B 1 -30.343 5.839 -4.367 1.00 0.00 C ATOM 311 C PHE B 1 -30.582 5.932 -5.868 1.00 0.00 C ATOM 312 O PHE B 1 -30.361 4.944 -6.554 1.00 0.00 O ATOM 313 CB PHE B 1 -29.025 6.529 -3.992 1.00 0.00 C ATOM 314 CG PHE B 1 -28.738 6.486 -2.507 1.00 0.00 C ATOM 315 CD1 PHE B 1 -29.369 7.405 -1.647 1.00 0.00 C ATOM 316 CD2 PHE B 1 -27.872 5.509 -1.976 1.00 0.00 C ATOM 317 CE1 PHE B 1 -29.144 7.341 -0.262 1.00 0.00 C ATOM 318 CE2 PHE B 1 -27.653 5.444 -0.589 1.00 0.00 C ATOM 319 CZ PHE B 1 -28.291 6.357 0.268 1.00 0.00 C ATOM 0 H1 PHE B 1 -29.627 4.280 -3.203 1.00 0.00 H new ATOM 0 H2 PHE B 1 -31.279 4.165 -3.580 1.00 0.00 H new ATOM 0 H3 PHE B 1 -30.111 3.817 -4.763 1.00 0.00 H new ATOM 0 HA PHE B 1 -31.149 6.352 -3.843 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -28.205 6.051 -4.529 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -29.059 7.568 -4.320 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -30.027 8.160 -2.053 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -27.377 4.811 -2.634 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -29.627 8.048 0.396 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -26.994 4.692 -0.182 1.00 0.00 H new ATOM 0 HZ PHE B 1 -28.126 6.303 1.334 1.00 0.00 H new ATOM 331 N VAL B 2 -31.011 7.098 -6.358 1.00 0.00 N ATOM 332 CA VAL B 2 -31.234 7.428 -7.782 1.00 0.00 C ATOM 333 C VAL B 2 -30.971 8.924 -7.995 1.00 0.00 C ATOM 334 O VAL B 2 -31.023 9.694 -7.034 1.00 0.00 O ATOM 335 CB VAL B 2 -32.658 7.065 -8.274 1.00 0.00 C ATOM 336 CG1 VAL B 2 -32.721 5.623 -8.783 1.00 0.00 C ATOM 337 CG2 VAL B 2 -33.756 7.249 -7.216 1.00 0.00 C ATOM 0 H VAL B 2 -31.226 7.884 -5.745 1.00 0.00 H new ATOM 0 HA VAL B 2 -30.541 6.827 -8.370 1.00 0.00 H new ATOM 0 HB VAL B 2 -32.853 7.770 -9.082 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -33.733 5.400 -9.121 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -32.026 5.500 -9.614 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -32.449 4.941 -7.978 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -34.721 6.973 -7.641 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -33.543 6.613 -6.357 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -33.784 8.291 -6.898 1.00 0.00 H new ATOM 347 N ASN B 3 -30.640 9.330 -9.224 1.00 0.00 N ATOM 348 CA ASN B 3 -30.413 10.737 -9.586 1.00 0.00 C ATOM 349 C ASN B 3 -31.732 11.532 -9.621 1.00 0.00 C ATOM 350 O ASN B 3 -32.798 10.942 -9.776 1.00 0.00 O ATOM 351 CB ASN B 3 -29.639 10.815 -10.921 1.00 0.00 C ATOM 352 CG ASN B 3 -28.147 10.547 -10.788 1.00 0.00 C ATOM 353 OD1 ASN B 3 -27.722 9.707 -9.873 1.00 0.00 O flip ATOM 354 ND2 ASN B 3 -27.321 11.141 -11.456 1.00 0.00 N flip ATOM 0 H ASN B 3 -30.520 8.686 -10.006 1.00 0.00 H new ATOM 0 HA ASN B 3 -29.800 11.206 -8.816 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -30.066 10.095 -11.619 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -29.783 11.804 -11.355 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -27.624 11.799 -12.174 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -26.326 10.980 -11.298 1.00 0.00 H new ATOM 361 N GLN B 4 -31.652 12.854 -9.448 1.00 0.00 N ATOM 362 CA GLN B 4 -32.801 13.751 -9.245 1.00 0.00 C ATOM 363 C GLN B 4 -32.756 14.952 -10.198 1.00 0.00 C ATOM 364 O GLN B 4 -31.673 15.433 -10.529 1.00 0.00 O ATOM 365 CB GLN B 4 -32.824 14.252 -7.786 1.00 0.00 C ATOM 366 CG GLN B 4 -32.807 13.140 -6.723 1.00 0.00 C ATOM 367 CD GLN B 4 -33.948 12.141 -6.881 1.00 0.00 C ATOM 368 OE1 GLN B 4 -35.091 12.485 -7.117 1.00 0.00 O ATOM 369 NE2 GLN B 4 -33.686 10.859 -6.771 1.00 0.00 N ATOM 0 H GLN B 4 -30.760 13.348 -9.445 1.00 0.00 H new ATOM 0 HA GLN B 4 -33.707 13.183 -9.457 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -31.964 14.902 -7.626 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -33.716 14.862 -7.640 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -31.857 12.608 -6.778 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -32.863 13.592 -5.733 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -32.735 10.548 -6.573 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -34.434 10.174 -6.883 1.00 0.00 H new ATOM 378 N HIS B 5 -33.921 15.458 -10.613 1.00 0.00 N ATOM 379 CA HIS B 5 -34.052 16.752 -11.300 1.00 0.00 C ATOM 380 C HIS B 5 -34.287 17.855 -10.263 1.00 0.00 C ATOM 381 O HIS B 5 -35.136 17.706 -9.387 1.00 0.00 O ATOM 382 CB HIS B 5 -35.196 16.687 -12.321 1.00 0.00 C ATOM 383 CG HIS B 5 -35.276 17.886 -13.231 1.00 0.00 C ATOM 384 ND1 HIS B 5 -36.375 18.736 -13.360 1.00 0.00 N ATOM 385 CD2 HIS B 5 -34.322 18.260 -14.131 1.00 0.00 C ATOM 386 CE1 HIS B 5 -36.063 19.592 -14.343 1.00 0.00 C ATOM 387 NE2 HIS B 5 -34.834 19.335 -14.820 1.00 0.00 N ATOM 0 H HIS B 5 -34.811 14.978 -10.481 1.00 0.00 H new ATOM 0 HA HIS B 5 -33.135 16.981 -11.842 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -35.076 15.790 -12.929 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -36.141 16.586 -11.787 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -33.354 17.802 -14.275 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -36.710 20.379 -14.702 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -34.362 19.848 -15.564 1.00 0.00 H new ATOM 395 N LEU B 6 -33.503 18.931 -10.316 1.00 0.00 N ATOM 396 CA LEU B 6 -33.394 19.949 -9.269 1.00 0.00 C ATOM 397 C LEU B 6 -33.131 21.337 -9.883 1.00 0.00 C ATOM 398 O LEU B 6 -32.042 21.900 -9.772 1.00 0.00 O ATOM 399 CB LEU B 6 -32.288 19.549 -8.268 1.00 0.00 C ATOM 400 CG LEU B 6 -32.463 18.209 -7.528 1.00 0.00 C ATOM 401 CD1 LEU B 6 -31.151 17.863 -6.826 1.00 0.00 C ATOM 402 CD2 LEU B 6 -33.578 18.281 -6.485 1.00 0.00 C ATOM 0 H LEU B 6 -32.904 19.126 -11.118 1.00 0.00 H new ATOM 0 HA LEU B 6 -34.338 20.011 -8.728 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -31.340 19.517 -8.806 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -32.205 20.339 -7.522 1.00 0.00 H new ATOM 0 HG LEU B 6 -32.731 17.446 -8.259 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -31.260 16.916 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -30.355 17.777 -7.565 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -30.901 18.649 -6.114 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -33.671 17.317 -5.985 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -33.340 19.050 -5.750 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -34.520 18.527 -6.976 1.00 0.00 H new ATOM 414 N CYS B 7 -34.140 21.906 -10.543 1.00 0.00 N ATOM 415 CA CYS B 7 -34.125 23.315 -10.944 1.00 0.00 C ATOM 416 C CYS B 7 -34.467 24.253 -9.766 1.00 0.00 C ATOM 417 O CYS B 7 -35.291 23.930 -8.909 1.00 0.00 O ATOM 418 CB CYS B 7 -35.102 23.537 -12.106 1.00 0.00 C ATOM 419 SG CYS B 7 -34.756 22.628 -13.635 1.00 0.00 S ATOM 0 H CYS B 7 -34.987 21.407 -10.814 1.00 0.00 H new ATOM 0 HA CYS B 7 -33.114 23.559 -11.269 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -36.102 23.267 -11.767 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -35.120 24.602 -12.338 1.00 0.00 H new ATOM 424 N GLY B 8 -33.900 25.465 -9.769 1.00 0.00 N ATOM 425 CA GLY B 8 -34.323 26.566 -8.893 1.00 0.00 C ATOM 426 C GLY B 8 -34.164 26.286 -7.392 1.00 0.00 C ATOM 427 O GLY B 8 -33.114 25.828 -6.941 1.00 0.00 O ATOM 0 H GLY B 8 -33.126 25.712 -10.386 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -33.747 27.456 -9.146 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -35.369 26.794 -9.098 1.00 0.00 H new ATOM 431 N SER B 9 -35.209 26.576 -6.610 1.00 0.00 N ATOM 432 CA SER B 9 -35.233 26.386 -5.151 1.00 0.00 C ATOM 433 C SER B 9 -35.018 24.930 -4.724 1.00 0.00 C ATOM 434 O SER B 9 -34.403 24.687 -3.684 1.00 0.00 O ATOM 435 CB SER B 9 -36.566 26.894 -4.591 1.00 0.00 C ATOM 436 OG SER B 9 -37.647 26.314 -5.297 1.00 0.00 O ATOM 0 H SER B 9 -36.081 26.957 -6.978 1.00 0.00 H new ATOM 0 HA SER B 9 -34.399 26.958 -4.745 1.00 0.00 H new ATOM 0 HB2 SER B 9 -36.641 26.648 -3.532 1.00 0.00 H new ATOM 0 HB3 SER B 9 -36.612 27.980 -4.670 1.00 0.00 H new ATOM 0 HG SER B 9 -38.493 26.645 -4.929 1.00 0.00 H new ATOM 442 N HIS B 10 -35.432 23.953 -5.539 1.00 0.00 N ATOM 443 CA HIS B 10 -35.208 22.530 -5.259 1.00 0.00 C ATOM 444 C HIS B 10 -33.720 22.185 -5.150 1.00 0.00 C ATOM 445 O HIS B 10 -33.351 21.320 -4.360 1.00 0.00 O ATOM 446 CB HIS B 10 -35.894 21.672 -6.330 1.00 0.00 C ATOM 447 CG HIS B 10 -37.360 21.986 -6.493 1.00 0.00 C ATOM 448 ND1 HIS B 10 -38.312 21.930 -5.475 1.00 0.00 N ATOM 449 CD2 HIS B 10 -37.976 22.347 -7.655 1.00 0.00 C ATOM 450 CE1 HIS B 10 -39.482 22.245 -6.048 1.00 0.00 C ATOM 451 NE2 HIS B 10 -39.311 22.504 -7.356 1.00 0.00 N ATOM 0 H HIS B 10 -35.932 24.127 -6.411 1.00 0.00 H new ATOM 0 HA HIS B 10 -35.650 22.310 -4.287 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -35.389 21.821 -7.284 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -35.781 20.619 -6.070 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -37.509 22.483 -8.619 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -40.429 22.285 -5.531 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -40.044 22.771 -8.014 1.00 0.00 H new ATOM 459 N LEU B 11 -32.843 22.897 -5.870 1.00 0.00 N ATOM 460 CA LEU B 11 -31.396 22.676 -5.810 1.00 0.00 C ATOM 461 C LEU B 11 -30.792 23.069 -4.459 1.00 0.00 C ATOM 462 O LEU B 11 -30.017 22.305 -3.887 1.00 0.00 O ATOM 463 CB LEU B 11 -30.723 23.445 -6.958 1.00 0.00 C ATOM 464 CG LEU B 11 -29.220 23.162 -7.116 1.00 0.00 C ATOM 465 CD1 LEU B 11 -28.920 21.696 -7.432 1.00 0.00 C ATOM 466 CD2 LEU B 11 -28.663 24.006 -8.261 1.00 0.00 C ATOM 0 H LEU B 11 -33.119 23.642 -6.510 1.00 0.00 H new ATOM 0 HA LEU B 11 -31.213 21.607 -5.921 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -31.228 23.195 -7.891 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -30.864 24.514 -6.795 1.00 0.00 H new ATOM 0 HG LEU B 11 -28.754 23.410 -6.162 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -27.843 21.558 -7.532 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -29.293 21.066 -6.624 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -29.410 21.417 -8.365 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -27.597 23.807 -8.375 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -29.181 23.751 -9.186 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -28.813 25.063 -8.040 1.00 0.00 H new ATOM 478 N VAL B 12 -31.144 24.246 -3.929 1.00 0.00 N ATOM 479 CA VAL B 12 -30.655 24.680 -2.608 1.00 0.00 C ATOM 480 C VAL B 12 -31.298 23.877 -1.478 1.00 0.00 C ATOM 481 O VAL B 12 -30.614 23.573 -0.506 1.00 0.00 O ATOM 482 CB VAL B 12 -30.781 26.197 -2.378 1.00 0.00 C ATOM 483 CG1 VAL B 12 -29.785 26.945 -3.271 1.00 0.00 C ATOM 484 CG2 VAL B 12 -32.186 26.748 -2.637 1.00 0.00 C ATOM 0 H VAL B 12 -31.762 24.914 -4.389 1.00 0.00 H new ATOM 0 HA VAL B 12 -29.586 24.468 -2.599 1.00 0.00 H new ATOM 0 HB VAL B 12 -30.563 26.358 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -29.880 28.018 -3.103 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -28.770 26.628 -3.029 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -29.995 26.722 -4.317 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -32.195 27.822 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -32.468 26.554 -3.672 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -32.897 26.260 -1.970 1.00 0.00 H new ATOM 494 N GLU B 13 -32.552 23.434 -1.630 1.00 0.00 N ATOM 495 CA GLU B 13 -33.158 22.476 -0.700 1.00 0.00 C ATOM 496 C GLU B 13 -32.421 21.124 -0.717 1.00 0.00 C ATOM 497 O GLU B 13 -32.151 20.563 0.342 1.00 0.00 O ATOM 498 CB GLU B 13 -34.656 22.325 -1.027 1.00 0.00 C ATOM 499 CG GLU B 13 -35.406 21.325 -0.126 1.00 0.00 C ATOM 500 CD GLU B 13 -35.448 21.712 1.352 1.00 0.00 C ATOM 501 OE1 GLU B 13 -35.052 22.766 1.831 1.00 0.00 O ATOM 502 OE2 GLU B 13 -35.992 20.785 2.164 1.00 0.00 O ATOM 0 H GLU B 13 -33.167 23.725 -2.390 1.00 0.00 H new ATOM 0 HA GLU B 13 -33.063 22.858 0.316 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -35.134 23.301 -0.943 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -34.759 22.008 -2.065 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -36.428 21.222 -0.491 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -34.934 20.347 -0.219 1.00 0.00 H new ATOM 510 N ALA B 14 -32.052 20.603 -1.891 1.00 0.00 N ATOM 511 CA ALA B 14 -31.275 19.371 -1.995 1.00 0.00 C ATOM 512 C ALA B 14 -29.861 19.515 -1.409 1.00 0.00 C ATOM 513 O ALA B 14 -29.426 18.624 -0.687 1.00 0.00 O ATOM 514 CB ALA B 14 -31.240 18.927 -3.456 1.00 0.00 C ATOM 0 H ALA B 14 -32.284 21.024 -2.791 1.00 0.00 H new ATOM 0 HA ALA B 14 -31.763 18.602 -1.396 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -30.662 18.007 -3.543 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -32.257 18.751 -3.807 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -30.777 19.706 -4.062 1.00 0.00 H new ATOM 520 N LEU B 15 -29.169 20.638 -1.643 1.00 0.00 N ATOM 521 CA LEU B 15 -27.895 20.948 -0.980 1.00 0.00 C ATOM 522 C LEU B 15 -28.056 20.995 0.547 1.00 0.00 C ATOM 523 O LEU B 15 -27.262 20.384 1.256 1.00 0.00 O ATOM 524 CB LEU B 15 -27.334 22.279 -1.510 1.00 0.00 C ATOM 525 CG LEU B 15 -26.653 22.162 -2.885 1.00 0.00 C ATOM 526 CD1 LEU B 15 -26.636 23.514 -3.600 1.00 0.00 C ATOM 527 CD2 LEU B 15 -25.198 21.706 -2.743 1.00 0.00 C ATOM 0 H LEU B 15 -29.477 21.357 -2.297 1.00 0.00 H new ATOM 0 HA LEU B 15 -27.188 20.151 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -28.146 23.004 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -26.615 22.672 -0.791 1.00 0.00 H new ATOM 0 HG LEU B 15 -27.225 21.432 -3.457 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -26.150 23.407 -4.570 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -27.659 23.863 -3.743 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -26.087 24.238 -2.997 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -24.742 21.632 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -24.647 22.429 -2.142 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -25.168 20.732 -2.256 1.00 0.00 H new ATOM 539 N TYR B 16 -29.110 21.631 1.063 1.00 0.00 N ATOM 540 CA TYR B 16 -29.396 21.648 2.498 1.00 0.00 C ATOM 541 C TYR B 16 -29.597 20.234 3.069 1.00 0.00 C ATOM 542 O TYR B 16 -28.962 19.881 4.063 1.00 0.00 O ATOM 543 CB TYR B 16 -30.606 22.556 2.766 1.00 0.00 C ATOM 544 CG TYR B 16 -31.036 22.641 4.219 1.00 0.00 C ATOM 545 CD1 TYR B 16 -30.089 22.890 5.234 1.00 0.00 C ATOM 546 CD2 TYR B 16 -32.395 22.479 4.553 1.00 0.00 C ATOM 547 CE1 TYR B 16 -30.495 22.963 6.580 1.00 0.00 C ATOM 548 CE2 TYR B 16 -32.805 22.555 5.898 1.00 0.00 C ATOM 549 CZ TYR B 16 -31.856 22.794 6.913 1.00 0.00 C ATOM 550 OH TYR B 16 -32.260 22.871 8.208 1.00 0.00 O ATOM 0 H TYR B 16 -29.786 22.147 0.500 1.00 0.00 H new ATOM 0 HA TYR B 16 -28.530 22.055 3.019 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -30.373 23.560 2.413 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -31.448 22.198 2.174 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -29.049 23.025 4.978 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -33.123 22.296 3.777 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -29.767 23.148 7.356 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -33.847 22.430 6.152 1.00 0.00 H new ATOM 0 HH TYR B 16 -33.229 22.732 8.257 1.00 0.00 H new ATOM 560 N LEU B 17 -30.411 19.398 2.416 1.00 0.00 N ATOM 561 CA LEU B 17 -30.672 18.013 2.835 1.00 0.00 C ATOM 562 C LEU B 17 -29.433 17.105 2.736 1.00 0.00 C ATOM 563 O LEU B 17 -29.260 16.205 3.555 1.00 0.00 O ATOM 564 CB LEU B 17 -31.815 17.441 1.973 1.00 0.00 C ATOM 565 CG LEU B 17 -33.191 18.089 2.217 1.00 0.00 C ATOM 566 CD1 LEU B 17 -34.158 17.656 1.115 1.00 0.00 C ATOM 567 CD2 LEU B 17 -33.780 17.686 3.568 1.00 0.00 C ATOM 0 H LEU B 17 -30.915 19.666 1.570 1.00 0.00 H new ATOM 0 HA LEU B 17 -30.951 18.035 3.888 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -31.554 17.560 0.922 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -31.894 16.370 2.162 1.00 0.00 H new ATOM 0 HG LEU B 17 -33.052 19.170 2.211 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -35.133 18.113 1.286 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -33.772 17.975 0.147 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -34.260 16.571 1.126 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -34.750 18.165 3.699 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -33.902 16.603 3.603 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -33.108 18.002 4.366 1.00 0.00 H new ATOM 579 N VAL B 18 -28.571 17.326 1.741 1.00 0.00 N ATOM 580 CA VAL B 18 -27.356 16.533 1.496 1.00 0.00 C ATOM 581 C VAL B 18 -26.185 16.961 2.388 1.00 0.00 C ATOM 582 O VAL B 18 -25.380 16.116 2.789 1.00 0.00 O ATOM 583 CB VAL B 18 -27.004 16.614 -0.003 1.00 0.00 C ATOM 584 CG1 VAL B 18 -25.608 16.099 -0.346 1.00 0.00 C ATOM 585 CG2 VAL B 18 -27.994 15.769 -0.817 1.00 0.00 C ATOM 0 H VAL B 18 -28.698 18.079 1.065 1.00 0.00 H new ATOM 0 HA VAL B 18 -27.554 15.495 1.763 1.00 0.00 H new ATOM 0 HB VAL B 18 -27.050 17.675 -0.248 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -25.440 16.191 -1.419 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -24.862 16.686 0.190 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -25.524 15.052 -0.054 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -27.740 15.830 -1.875 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -27.940 14.730 -0.490 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -29.005 16.146 -0.664 1.00 0.00 H new ATOM 595 N CYS B 19 -26.075 18.251 2.716 1.00 0.00 N ATOM 596 CA CYS B 19 -24.967 18.791 3.503 1.00 0.00 C ATOM 597 C CYS B 19 -25.272 18.870 5.009 1.00 0.00 C ATOM 598 O CYS B 19 -24.384 18.600 5.824 1.00 0.00 O ATOM 599 CB CYS B 19 -24.529 20.131 2.913 1.00 0.00 C ATOM 600 SG CYS B 19 -24.079 20.036 1.158 1.00 0.00 S ATOM 0 H CYS B 19 -26.759 18.955 2.440 1.00 0.00 H new ATOM 0 HA CYS B 19 -24.132 18.094 3.435 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -25.336 20.854 3.034 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -23.677 20.507 3.479 1.00 0.00 H new ATOM 605 N GLY B 20 -26.518 19.160 5.397 1.00 0.00 N ATOM 606 CA GLY B 20 -26.964 19.197 6.792 1.00 0.00 C ATOM 607 C GLY B 20 -26.177 20.194 7.650 1.00 0.00 C ATOM 608 O GLY B 20 -25.991 21.343 7.260 1.00 0.00 O ATOM 0 H GLY B 20 -27.261 19.381 4.734 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -28.022 19.457 6.822 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -26.869 18.201 7.224 1.00 0.00 H new ATOM 612 N GLU B 21 -25.675 19.732 8.802 1.00 0.00 N ATOM 613 CA GLU B 21 -24.936 20.525 9.806 1.00 0.00 C ATOM 614 C GLU B 21 -23.691 21.279 9.283 1.00 0.00 C ATOM 615 O GLU B 21 -23.160 22.120 9.999 1.00 0.00 O ATOM 616 CB GLU B 21 -24.504 19.587 10.952 1.00 0.00 C ATOM 617 CG GLU B 21 -25.653 19.055 11.831 1.00 0.00 C ATOM 618 CD GLU B 21 -26.076 20.016 12.943 1.00 0.00 C ATOM 619 OE1 GLU B 21 -25.785 21.197 13.029 1.00 0.00 O ATOM 620 OE2 GLU B 21 -26.832 19.465 13.910 1.00 0.00 O ATOM 0 H GLU B 21 -25.774 18.755 9.076 1.00 0.00 H new ATOM 0 HA GLU B 21 -25.628 21.302 10.131 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -23.972 18.738 10.524 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -23.797 20.119 11.589 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -26.515 18.845 11.198 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -25.348 18.109 12.278 1.00 0.00 H new ATOM 628 N ARG B 22 -23.206 20.986 8.068 1.00 0.00 N ATOM 629 CA ARG B 22 -22.084 21.702 7.434 1.00 0.00 C ATOM 630 C ARG B 22 -22.466 23.104 6.944 1.00 0.00 C ATOM 631 O ARG B 22 -21.738 24.061 7.184 1.00 0.00 O ATOM 632 CB ARG B 22 -21.550 20.865 6.259 1.00 0.00 C ATOM 633 CG ARG B 22 -20.716 19.666 6.737 1.00 0.00 C ATOM 634 CD ARG B 22 -20.504 18.651 5.610 1.00 0.00 C ATOM 635 NE ARG B 22 -21.682 17.791 5.401 1.00 0.00 N ATOM 636 CZ ARG B 22 -21.792 16.833 4.505 1.00 0.00 C ATOM 637 NH1 ARG B 22 -20.818 16.535 3.691 1.00 0.00 N ATOM 638 NH2 ARG B 22 -22.912 16.180 4.404 1.00 0.00 N ATOM 0 H ARG B 22 -23.585 20.237 7.489 1.00 0.00 H new ATOM 0 HA ARG B 22 -21.314 21.836 8.193 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -22.387 20.508 5.659 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -20.940 21.496 5.612 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -19.750 20.015 7.102 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -21.218 19.182 7.575 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -20.276 19.181 4.685 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -19.640 18.029 5.843 1.00 0.00 H new ATOM 0 HE ARG B 22 -22.487 17.953 6.007 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -19.939 17.050 3.737 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -20.935 15.787 3.008 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -23.695 16.412 5.016 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -23.008 15.436 3.713 1.00 0.00 H new ATOM 652 N GLY B 23 -23.589 23.221 6.236 1.00 0.00 N ATOM 653 CA GLY B 23 -23.773 24.275 5.231 1.00 0.00 C ATOM 654 C GLY B 23 -23.205 23.883 3.856 1.00 0.00 C ATOM 655 O GLY B 23 -22.767 22.745 3.653 1.00 0.00 O ATOM 0 H GLY B 23 -24.390 22.598 6.338 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -24.836 24.497 5.132 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -23.288 25.189 5.574 1.00 0.00 H new ATOM 659 N PHE B 24 -23.285 24.797 2.885 1.00 0.00 N ATOM 660 CA PHE B 24 -22.899 24.539 1.493 1.00 0.00 C ATOM 661 C PHE B 24 -22.505 25.807 0.720 1.00 0.00 C ATOM 662 O PHE B 24 -23.095 26.877 0.882 1.00 0.00 O ATOM 663 CB PHE B 24 -24.036 23.786 0.779 1.00 0.00 C ATOM 664 CG PHE B 24 -25.398 24.455 0.792 1.00 0.00 C ATOM 665 CD1 PHE B 24 -26.325 24.147 1.806 1.00 0.00 C ATOM 666 CD2 PHE B 24 -25.761 25.345 -0.237 1.00 0.00 C ATOM 667 CE1 PHE B 24 -27.602 24.734 1.797 1.00 0.00 C ATOM 668 CE2 PHE B 24 -27.047 25.916 -0.257 1.00 0.00 C ATOM 669 CZ PHE B 24 -27.968 25.608 0.760 1.00 0.00 C ATOM 0 H PHE B 24 -23.623 25.746 3.044 1.00 0.00 H new ATOM 0 HA PHE B 24 -22.001 23.922 1.515 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -23.743 23.628 -0.259 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -24.134 22.801 1.236 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -26.054 23.458 2.592 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -25.051 25.590 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -28.303 24.513 2.588 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -27.326 26.590 -1.053 1.00 0.00 H new ATOM 0 HZ PHE B 24 -28.956 26.043 0.744 1.00 0.00 H new ATOM 679 N PHE B 25 -21.532 25.670 -0.181 1.00 0.00 N ATOM 680 CA PHE B 25 -21.054 26.727 -1.073 1.00 0.00 C ATOM 681 C PHE B 25 -21.899 26.776 -2.356 1.00 0.00 C ATOM 682 O PHE B 25 -21.525 26.230 -3.402 1.00 0.00 O ATOM 683 CB PHE B 25 -19.563 26.505 -1.385 1.00 0.00 C ATOM 684 CG PHE B 25 -18.549 26.678 -0.259 1.00 0.00 C ATOM 685 CD1 PHE B 25 -17.187 26.472 -0.558 1.00 0.00 C ATOM 686 CD2 PHE B 25 -18.912 27.058 1.052 1.00 0.00 C ATOM 687 CE1 PHE B 25 -16.203 26.636 0.433 1.00 0.00 C ATOM 688 CE2 PHE B 25 -17.927 27.222 2.042 1.00 0.00 C ATOM 689 CZ PHE B 25 -16.573 27.010 1.734 1.00 0.00 C ATOM 0 H PHE B 25 -21.037 24.788 -0.315 1.00 0.00 H new ATOM 0 HA PHE B 25 -21.161 27.692 -0.578 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -19.454 25.494 -1.777 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -19.287 27.189 -2.187 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -16.896 26.185 -1.558 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -19.951 27.223 1.295 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -15.163 26.474 0.193 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -18.212 27.512 3.042 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.818 27.135 2.497 1.00 0.00 H new ATOM 699 N TYR B 26 -23.058 27.446 -2.309 1.00 0.00 N ATOM 700 CA TYR B 26 -23.840 27.678 -3.527 1.00 0.00 C ATOM 701 C TYR B 26 -23.069 28.570 -4.513 1.00 0.00 C ATOM 702 O TYR B 26 -22.672 29.686 -4.185 1.00 0.00 O ATOM 703 CB TYR B 26 -25.227 28.261 -3.238 1.00 0.00 C ATOM 704 CG TYR B 26 -26.063 28.309 -4.503 1.00 0.00 C ATOM 705 CD1 TYR B 26 -26.678 27.130 -4.964 1.00 0.00 C ATOM 706 CD2 TYR B 26 -26.150 29.490 -5.267 1.00 0.00 C ATOM 707 CE1 TYR B 26 -27.380 27.124 -6.183 1.00 0.00 C ATOM 708 CE2 TYR B 26 -26.845 29.487 -6.494 1.00 0.00 C ATOM 709 CZ TYR B 26 -27.456 28.302 -6.958 1.00 0.00 C ATOM 710 OH TYR B 26 -28.112 28.290 -8.147 1.00 0.00 O ATOM 0 H TYR B 26 -23.468 27.830 -1.457 1.00 0.00 H new ATOM 0 HA TYR B 26 -23.998 26.702 -3.987 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -25.732 27.655 -2.485 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -25.126 29.264 -2.825 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -26.611 26.225 -4.379 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -25.684 30.398 -4.913 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -27.860 26.219 -6.526 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -26.910 30.392 -7.079 1.00 0.00 H new ATOM 0 HH TYR B 26 -28.071 29.181 -8.552 1.00 0.00 H new