USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 330 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: B 4 GLN : amide:sc= 0.0148 X(o=0.03,f=0) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.0156 X(o=0.03,f=-0.18) USER MOD Single : A 5 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.6) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.000391 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.828 K(o=0.83,f=-5.4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 19 TYR OH : rot 156:sc= 0.0982 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.991! C(o=-0.99!,f=-2.6!) USER MOD Single : B 5 HIS : no HE2:sc= 0.117 K(o=0.12,f=-2.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.211 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.334 0.050 -4.751 1.00 25.00 N ATOM 10 CA ILE A 2 1.307 0.542 -5.683 1.00 25.00 C ATOM 11 C ILE A 2 0.209 -0.494 -5.966 1.00 25.00 C ATOM 12 O ILE A 2 -0.825 -0.186 -6.555 1.00 25.00 O ATOM 13 CB ILE A 2 1.995 0.994 -7.016 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.175 2.088 -7.715 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.242 -0.211 -7.970 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.284 3.458 -7.059 1.00 25.00 C ATOM 0 HA ILE A 2 0.810 1.389 -5.210 1.00 25.00 H new ATOM 0 HB ILE A 2 2.968 1.412 -6.757 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.502 2.166 -8.752 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.127 1.787 -7.733 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.720 0.141 -8.884 1.00 25.00 H new ATOM 0 HG22 ILE A 2 2.889 -0.938 -7.478 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.290 -0.681 -8.217 1.00 25.00 H new ATOM 0 HD11 ILE A 2 0.677 4.175 -7.611 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.929 3.398 -6.030 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.324 3.783 -7.065 1.00 25.00 H new ATOM 28 N VAL A 3 0.431 -1.722 -5.522 1.00 25.00 N ATOM 29 CA VAL A 3 -0.504 -2.826 -5.757 1.00 25.00 C ATOM 30 C VAL A 3 -1.924 -2.497 -5.312 1.00 25.00 C ATOM 31 O VAL A 3 -2.879 -2.711 -6.061 1.00 25.00 O ATOM 32 CB VAL A 3 -0.026 -4.109 -5.005 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.994 -5.282 -5.234 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.391 -4.494 -5.466 1.00 25.00 C ATOM 0 H VAL A 3 1.260 -1.987 -4.990 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.518 -2.996 -6.834 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.009 -3.889 -3.938 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.634 -6.160 -4.698 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.985 -5.013 -4.867 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.050 -5.505 -6.300 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.715 -5.390 -4.936 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.384 -4.689 -6.538 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.078 -3.676 -5.251 1.00 25.00 H new ATOM 44 N GLU A 4 -2.076 -1.938 -4.120 1.00 25.00 N ATOM 45 CA GLU A 4 -3.410 -1.623 -3.626 1.00 25.00 C ATOM 46 C GLU A 4 -4.104 -0.615 -4.530 1.00 25.00 C ATOM 47 O GLU A 4 -5.281 -0.774 -4.829 1.00 25.00 O ATOM 48 CB GLU A 4 -3.356 -1.085 -2.198 1.00 25.00 C ATOM 49 CG GLU A 4 -3.889 -2.077 -1.174 1.00 25.00 C ATOM 50 CD GLU A 4 -3.922 -1.505 0.217 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.105 -1.743 1.053 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.920 -0.733 0.429 1.00 25.00 O ATOM 0 H GLU A 4 -1.312 -1.697 -3.489 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.984 -2.550 -3.628 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.326 -0.831 -1.949 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.935 -0.163 -2.140 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -4.894 -2.386 -1.461 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.267 -2.972 -1.181 1.00 25.00 H new ATOM 60 N GLN A 5 -3.378 0.389 -5.002 1.00 25.00 N ATOM 61 CA GLN A 5 -3.963 1.396 -5.879 1.00 25.00 C ATOM 62 C GLN A 5 -4.337 0.812 -7.244 1.00 25.00 C ATOM 63 O GLN A 5 -5.403 1.111 -7.777 1.00 25.00 O ATOM 64 CB GLN A 5 -3.004 2.576 -6.054 1.00 25.00 C ATOM 65 CG GLN A 5 -2.791 3.372 -4.776 1.00 25.00 C ATOM 66 CD GLN A 5 -1.878 4.557 -4.980 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.730 4.527 -4.599 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.388 5.596 -5.590 1.00 25.00 N ATOM 0 H GLN A 5 -2.389 0.528 -4.795 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.880 1.748 -5.406 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.042 2.204 -6.407 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.392 3.239 -6.827 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.754 3.719 -4.403 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.369 2.720 -4.011 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.361 5.581 -5.896 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.813 6.421 -5.760 1.00 25.00 H new ATOM 77 N CYS A 6 -3.479 -0.038 -7.793 1.00 25.00 N ATOM 78 CA CYS A 6 -3.733 -0.662 -9.093 1.00 25.00 C ATOM 79 C CYS A 6 -4.907 -1.647 -9.005 1.00 25.00 C ATOM 80 O CYS A 6 -5.608 -1.899 -9.998 1.00 25.00 O ATOM 81 CB CYS A 6 -2.458 -1.377 -9.564 1.00 25.00 C ATOM 82 SG CYS A 6 -2.308 -1.610 -11.371 1.00 25.00 S ATOM 0 H CYS A 6 -2.598 -0.314 -7.360 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.003 0.108 -9.815 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.595 -0.810 -9.215 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.412 -2.355 -9.084 1.00 25.00 H new ATOM 87 N CYS A 7 -5.135 -2.176 -7.811 1.00 25.00 N ATOM 88 CA CYS A 7 -6.263 -3.071 -7.561 1.00 25.00 C ATOM 89 C CYS A 7 -7.578 -2.329 -7.325 1.00 25.00 C ATOM 90 O CYS A 7 -8.585 -2.646 -7.944 1.00 25.00 O ATOM 91 CB CYS A 7 -5.970 -3.941 -6.337 1.00 25.00 C ATOM 92 SG CYS A 7 -7.234 -5.201 -5.986 1.00 25.00 S ATOM 0 H CYS A 7 -4.551 -2.001 -6.993 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.381 -3.678 -8.459 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.011 -4.438 -6.481 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.867 -3.296 -5.465 1.00 25.00 H new ATOM 97 N THR A 8 -7.588 -1.378 -6.401 1.00 25.00 N ATOM 98 CA THR A 8 -8.836 -0.717 -6.010 1.00 25.00 C ATOM 99 C THR A 8 -9.304 0.321 -7.032 1.00 25.00 C ATOM 100 O THR A 8 -10.498 0.567 -7.169 1.00 25.00 O ATOM 101 CB THR A 8 -8.699 -0.070 -4.592 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.987 0.298 -4.099 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.812 1.175 -4.608 1.00 25.00 C ATOM 0 H THR A 8 -6.758 -1.046 -5.910 1.00 25.00 H new ATOM 0 HA THR A 8 -9.602 -1.492 -5.976 1.00 25.00 H new ATOM 0 HB THR A 8 -8.235 -0.815 -3.946 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.894 0.701 -3.210 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.747 1.589 -3.602 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.814 0.906 -4.955 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.241 1.919 -5.279 1.00 25.00 H new ATOM 111 N SER A 9 -8.377 0.891 -7.786 1.00 25.00 N ATOM 112 CA SER A 9 -8.714 1.882 -8.804 1.00 25.00 C ATOM 113 C SER A 9 -8.389 1.294 -10.168 1.00 25.00 C ATOM 114 O SER A 9 -7.850 0.196 -10.252 1.00 25.00 O ATOM 115 CB SER A 9 -7.940 3.176 -8.575 1.00 25.00 C ATOM 116 OG SER A 9 -8.479 4.235 -9.345 1.00 25.00 O ATOM 0 H SER A 9 -7.381 0.685 -7.714 1.00 25.00 H new ATOM 0 HA SER A 9 -9.775 2.124 -8.749 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.970 3.439 -7.518 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.892 3.028 -8.837 1.00 25.00 H new ATOM 0 HG SER A 9 -7.967 5.054 -9.179 1.00 25.00 H new ATOM 122 N ILE A 10 -8.749 2.000 -11.221 1.00 25.00 N ATOM 123 CA ILE A 10 -8.519 1.512 -12.572 1.00 25.00 C ATOM 124 C ILE A 10 -7.102 1.922 -12.943 1.00 25.00 C ATOM 125 O ILE A 10 -6.754 3.100 -12.942 1.00 25.00 O ATOM 126 CB ILE A 10 -9.546 2.127 -13.577 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.954 1.531 -13.350 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.094 1.918 -15.030 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.156 0.099 -13.899 1.00 25.00 C ATOM 0 H ILE A 10 -9.202 2.913 -11.171 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.645 0.430 -12.617 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.593 3.200 -13.394 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.161 1.526 -12.280 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.689 2.189 -13.814 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.828 2.356 -15.706 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.128 2.398 -15.183 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.005 0.851 -15.233 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.174 -0.230 -13.691 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.986 0.095 -14.976 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.450 -0.578 -13.418 1.00 25.00 H new ATOM 141 N CYS A 11 -6.282 0.926 -13.233 1.00 25.00 N ATOM 142 CA CYS A 11 -4.899 1.150 -13.615 1.00 25.00 C ATOM 143 C CYS A 11 -4.843 1.411 -15.120 1.00 25.00 C ATOM 144 O CYS A 11 -5.448 0.677 -15.919 1.00 25.00 O ATOM 145 CB CYS A 11 -4.073 -0.086 -13.275 1.00 25.00 C ATOM 146 SG CYS A 11 -2.651 0.222 -12.184 1.00 25.00 S ATOM 0 H CYS A 11 -6.555 -0.057 -13.210 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.495 2.007 -13.077 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.724 -0.821 -12.801 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.712 -0.530 -14.202 1.00 25.00 H new ATOM 151 N SER A 12 -4.143 2.465 -15.498 1.00 25.00 N ATOM 152 CA SER A 12 -4.018 2.861 -16.894 1.00 25.00 C ATOM 153 C SER A 12 -2.688 2.394 -17.490 1.00 25.00 C ATOM 154 O SER A 12 -1.740 2.071 -16.768 1.00 25.00 O ATOM 155 CB SER A 12 -4.112 4.373 -17.005 1.00 25.00 C ATOM 156 OG SER A 12 -5.266 4.847 -16.336 1.00 25.00 O ATOM 0 H SER A 12 -3.644 3.072 -14.848 1.00 25.00 H new ATOM 0 HA SER A 12 -4.828 2.391 -17.451 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.221 4.831 -16.576 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.147 4.665 -18.054 1.00 25.00 H new ATOM 0 HG SER A 12 -5.312 5.823 -16.415 1.00 25.00 H new ATOM 162 N LEU A 13 -2.615 2.409 -18.813 1.00 25.00 N ATOM 163 CA LEU A 13 -1.466 1.957 -19.547 1.00 25.00 C ATOM 164 C LEU A 13 -0.226 2.757 -19.154 1.00 25.00 C ATOM 165 O LEU A 13 0.838 2.202 -18.922 1.00 25.00 O ATOM 166 CB LEU A 13 -1.830 2.153 -21.025 1.00 25.00 C ATOM 167 CG LEU A 13 -0.680 2.134 -22.004 1.00 25.00 C ATOM 168 CD1 LEU A 13 -0.043 0.762 -22.092 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.139 2.584 -23.385 1.00 25.00 C ATOM 0 H LEU A 13 -3.373 2.744 -19.408 1.00 25.00 H new ATOM 0 HA LEU A 13 -1.223 0.915 -19.337 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -2.536 1.373 -21.310 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -2.350 3.106 -21.126 1.00 25.00 H new ATOM 0 HG LEU A 13 0.071 2.832 -21.634 1.00 25.00 H new ATOM 0 HD11 LEU A 13 0.780 0.788 -22.806 1.00 25.00 H new ATOM 0 HD12 LEU A 13 0.336 0.473 -21.112 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.786 0.036 -22.422 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.295 2.563 -24.074 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -1.919 1.913 -23.746 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.533 3.599 -23.325 1.00 25.00 H new ATOM 181 N TYR A 14 -0.393 4.067 -19.038 1.00 25.00 N ATOM 182 CA TYR A 14 0.713 4.965 -18.710 1.00 25.00 C ATOM 183 C TYR A 14 1.230 4.682 -17.306 1.00 25.00 C ATOM 184 O TYR A 14 2.423 4.697 -17.048 1.00 25.00 O ATOM 185 CB TYR A 14 0.245 6.421 -18.784 1.00 25.00 C ATOM 186 CG TYR A 14 -1.064 6.549 -19.517 1.00 25.00 C ATOM 187 CD1 TYR A 14 -1.126 6.338 -20.910 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.254 6.851 -18.824 1.00 25.00 C ATOM 189 CE1 TYR A 14 -2.347 6.409 -21.590 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.486 6.927 -19.508 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.527 6.699 -20.891 1.00 25.00 C ATOM 192 OH TYR A 14 -4.720 6.758 -21.557 1.00 25.00 O ATOM 0 H TYR A 14 -1.289 4.537 -19.167 1.00 25.00 H new ATOM 0 HA TYR A 14 1.514 4.798 -19.430 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.138 6.820 -17.775 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.003 7.022 -19.286 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -0.221 6.119 -21.458 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.222 7.026 -17.759 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -2.380 6.240 -22.656 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.393 7.160 -18.969 1.00 25.00 H new ATOM 0 HH TYR A 14 -5.438 6.969 -20.924 1.00 25.00 H new ATOM 202 N GLN A 15 0.305 4.419 -16.394 1.00 25.00 N ATOM 203 CA GLN A 15 0.673 4.151 -15.014 1.00 25.00 C ATOM 204 C GLN A 15 1.484 2.874 -14.948 1.00 25.00 C ATOM 205 O GLN A 15 2.500 2.836 -14.278 1.00 25.00 O ATOM 206 CB GLN A 15 -0.567 4.031 -14.132 1.00 25.00 C ATOM 207 CG GLN A 15 -1.384 5.322 -14.053 1.00 25.00 C ATOM 208 CD GLN A 15 -2.624 5.158 -13.216 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.529 4.431 -13.584 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.685 5.839 -12.106 1.00 25.00 N ATOM 0 H GLN A 15 -0.697 4.386 -16.583 1.00 25.00 H new ATOM 0 HA GLN A 15 1.271 4.983 -14.644 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.201 3.232 -14.516 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.262 3.741 -13.127 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.766 6.116 -13.633 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.665 5.635 -15.059 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.906 6.438 -11.831 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.512 5.773 -11.512 1.00 25.00 H new ATOM 219 N LEU A 16 1.066 1.850 -15.677 1.00 25.00 N ATOM 220 CA LEU A 16 1.820 0.598 -15.691 1.00 25.00 C ATOM 221 C LEU A 16 3.211 0.812 -16.289 1.00 25.00 C ATOM 222 O LEU A 16 4.199 0.311 -15.762 1.00 25.00 O ATOM 223 CB LEU A 16 1.078 -0.466 -16.495 1.00 25.00 C ATOM 224 CG LEU A 16 -0.268 -0.951 -15.945 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.853 -1.928 -16.940 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.164 -1.612 -14.582 1.00 25.00 C ATOM 0 H LEU A 16 0.227 1.855 -16.257 1.00 25.00 H new ATOM 0 HA LEU A 16 1.925 0.258 -14.661 1.00 25.00 H new ATOM 0 HB2 LEU A 16 0.911 -0.075 -17.499 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.733 -1.331 -16.595 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.907 -0.078 -15.809 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.813 -2.290 -16.573 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.995 -1.429 -17.899 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.172 -2.770 -17.066 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.154 -1.930 -14.255 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.493 -2.480 -14.648 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.244 -0.902 -13.863 1.00 25.00 H new ATOM 238 N GLU A 17 3.297 1.583 -17.364 1.00 25.00 N ATOM 239 CA GLU A 17 4.586 1.856 -18.008 1.00 25.00 C ATOM 240 C GLU A 17 5.518 2.607 -17.067 1.00 25.00 C ATOM 241 O GLU A 17 6.717 2.372 -17.067 1.00 25.00 O ATOM 242 CB GLU A 17 4.378 2.659 -19.291 1.00 25.00 C ATOM 243 CG GLU A 17 3.792 1.837 -20.430 1.00 25.00 C ATOM 244 CD GLU A 17 3.482 2.667 -21.642 1.00 25.00 C ATOM 245 OE1 GLU A 17 2.753 3.615 -21.632 1.00 25.00 O ATOM 246 OE2 GLU A 17 4.079 2.249 -22.709 1.00 25.00 O ATOM 0 H GLU A 17 2.497 2.031 -17.811 1.00 25.00 H new ATOM 0 HA GLU A 17 5.048 0.901 -18.257 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.716 3.500 -19.082 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.333 3.077 -19.608 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.494 1.050 -20.704 1.00 25.00 H new ATOM 0 HG3 GLU A 17 2.881 1.346 -20.088 1.00 25.00 H new ATOM 254 N ASN A 18 4.963 3.472 -16.232 1.00 25.00 N ATOM 255 CA ASN A 18 5.757 4.212 -15.252 1.00 25.00 C ATOM 256 C ASN A 18 6.323 3.326 -14.131 1.00 25.00 C ATOM 257 O ASN A 18 7.144 3.786 -13.349 1.00 25.00 O ATOM 258 CB ASN A 18 4.912 5.325 -14.622 1.00 25.00 C ATOM 259 CG ASN A 18 4.879 6.581 -15.465 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.903 7.091 -15.868 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.701 7.093 -15.715 1.00 25.00 N ATOM 0 H ASN A 18 3.965 3.682 -16.210 1.00 25.00 H new ATOM 0 HA ASN A 18 6.603 4.627 -15.800 1.00 25.00 H new ATOM 0 HB2 ASN A 18 3.894 4.964 -14.475 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.311 5.564 -13.636 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.623 7.948 -16.265 1.00 25.00 H new ATOM 0 HD22 ASN A 18 2.861 6.637 -15.360 1.00 25.00 H new ATOM 268 N TYR A 19 5.912 2.066 -14.043 1.00 25.00 N ATOM 269 CA TYR A 19 6.466 1.162 -13.021 1.00 25.00 C ATOM 270 C TYR A 19 7.728 0.484 -13.556 1.00 25.00 C ATOM 271 O TYR A 19 8.360 -0.308 -12.861 1.00 25.00 O ATOM 272 CB TYR A 19 5.452 0.070 -12.627 1.00 25.00 C ATOM 273 CG TYR A 19 4.097 0.567 -12.145 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.905 1.893 -11.680 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.984 -0.299 -12.154 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.615 2.337 -11.267 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.702 0.147 -11.745 1.00 25.00 C ATOM 278 CZ TYR A 19 1.528 1.459 -11.319 1.00 25.00 C ATOM 279 OH TYR A 19 0.275 1.882 -10.943 1.00 25.00 O ATOM 0 H TYR A 19 5.210 1.645 -14.652 1.00 25.00 H new ATOM 0 HA TYR A 19 6.699 1.762 -12.141 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.294 -0.580 -13.487 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.894 -0.543 -11.841 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.744 2.572 -11.638 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.111 -1.321 -12.479 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.478 3.349 -10.915 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.862 -0.531 -11.764 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.403 1.320 -11.374 1.00 25.00 H new ATOM 289 N CYS A 20 8.064 0.775 -14.805 1.00 25.00 N ATOM 290 CA CYS A 20 9.202 0.156 -15.482 1.00 25.00 C ATOM 291 C CYS A 20 10.216 1.197 -15.946 1.00 25.00 C ATOM 292 O CYS A 20 9.920 2.382 -16.057 1.00 25.00 O ATOM 293 CB CYS A 20 8.706 -0.615 -16.700 1.00 25.00 C ATOM 294 SG CYS A 20 7.652 -2.038 -16.290 1.00 25.00 S ATOM 0 H CYS A 20 7.557 1.447 -15.381 1.00 25.00 H new ATOM 0 HA CYS A 20 9.690 -0.511 -14.771 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.149 0.064 -17.345 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.566 -0.965 -17.272 1.00 25.00 H new ATOM 299 N ASN A 21 11.429 0.723 -16.257 1.00 25.00 N ATOM 300 CA ASN A 21 12.515 1.584 -16.770 1.00 25.00 C ATOM 301 C ASN A 21 12.180 2.217 -18.123 1.00 25.00 C ATOM 302 O ASN A 21 12.063 1.606 -19.171 1.00 25.00 O ATOM 303 CB ASN A 21 13.834 0.797 -16.860 1.00 25.00 C ATOM 304 CG ASN A 21 14.921 1.662 -17.434 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.133 2.796 -17.098 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.681 1.085 -18.355 1.00 25.00 N ATOM 307 OXT ASN A 21 12.045 3.503 -18.073 1.00 25.00 O ATOM 0 H ASN A 21 11.689 -0.259 -16.163 1.00 25.00 H new ATOM 0 HA ASN A 21 12.631 2.400 -16.057 1.00 25.00 H new ATOM 0 HB2 ASN A 21 14.124 0.446 -15.870 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.696 -0.087 -17.483 1.00 25.00 H new ATOM 0 HD21 ASN A 21 16.449 1.604 -18.781 1.00 25.00 H new ATOM 0 HD22 ASN A 21 15.498 0.122 -18.637 1.00 25.00 H new ATOM 316 N PHE B 1 -4.781 -2.776 -25.622 1.00 25.00 N ATOM 317 CA PHE B 1 -4.803 -2.598 -24.148 1.00 25.00 C ATOM 318 C PHE B 1 -6.153 -2.152 -23.593 1.00 25.00 C ATOM 319 O PHE B 1 -6.828 -1.309 -24.143 1.00 25.00 O ATOM 320 CB PHE B 1 -3.734 -1.551 -23.773 1.00 25.00 C ATOM 321 CG PHE B 1 -3.559 -1.381 -22.278 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.386 -0.517 -21.552 1.00 25.00 C ATOM 323 CD2 PHE B 1 -2.567 -2.110 -21.620 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.227 -0.391 -20.172 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.404 -1.977 -20.242 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.240 -1.126 -19.516 1.00 25.00 C ATOM 0 H1 PHE B 1 -3.832 -3.079 -25.921 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.477 -3.499 -25.895 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.018 -1.875 -26.084 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.600 -3.573 -23.706 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -2.780 -1.843 -24.212 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.007 -0.591 -24.211 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.149 0.053 -22.061 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -1.926 -2.777 -22.178 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.867 0.275 -19.612 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -1.630 -2.533 -19.735 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.122 -1.037 -18.446 1.00 25.00 H new ATOM 337 N VAL B 2 -6.542 -2.727 -22.446 1.00 25.00 N ATOM 338 CA VAL B 2 -7.780 -2.354 -21.760 1.00 25.00 C ATOM 339 C VAL B 2 -7.448 -1.921 -20.334 1.00 25.00 C ATOM 340 O VAL B 2 -6.920 -2.709 -19.540 1.00 25.00 O ATOM 341 CB VAL B 2 -8.790 -3.536 -21.729 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.092 -3.120 -21.026 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.100 -4.013 -23.155 1.00 25.00 C ATOM 0 H VAL B 2 -6.010 -3.458 -21.974 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.245 -1.532 -22.305 1.00 25.00 H new ATOM 0 HB VAL B 2 -8.336 -4.354 -21.170 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.785 -3.962 -21.015 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.872 -2.818 -20.002 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.544 -2.285 -21.561 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -9.808 -4.841 -23.116 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.532 -3.192 -23.727 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -8.180 -4.345 -23.636 1.00 25.00 H new ATOM 353 N ASN B 3 -7.762 -0.672 -20.020 1.00 25.00 N ATOM 354 CA ASN B 3 -7.568 -0.138 -18.668 1.00 25.00 C ATOM 355 C ASN B 3 -8.534 -0.867 -17.740 1.00 25.00 C ATOM 356 O ASN B 3 -9.725 -0.983 -18.026 1.00 25.00 O ATOM 357 CB ASN B 3 -7.824 1.377 -18.652 1.00 25.00 C ATOM 358 CG ASN B 3 -9.164 1.754 -19.261 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.350 1.654 -20.461 1.00 25.00 O ATOM 360 ND2 ASN B 3 -10.074 2.214 -18.453 1.00 25.00 N ATOM 0 H ASN B 3 -8.154 -0.003 -20.682 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.542 -0.296 -18.335 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.783 1.737 -17.624 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.027 1.881 -19.198 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.980 2.506 -18.819 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.881 2.283 -17.454 1.00 25.00 H new ATOM 367 N GLN B 4 -8.011 -1.410 -16.650 1.00 25.00 N ATOM 368 CA GLN B 4 -8.798 -2.268 -15.762 1.00 25.00 C ATOM 369 C GLN B 4 -8.189 -2.286 -14.370 1.00 25.00 C ATOM 370 O GLN B 4 -7.149 -1.682 -14.132 1.00 25.00 O ATOM 371 CB GLN B 4 -8.838 -3.701 -16.334 1.00 25.00 C ATOM 372 CG GLN B 4 -7.470 -4.395 -16.386 1.00 25.00 C ATOM 373 CD GLN B 4 -7.533 -5.761 -17.030 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.476 -6.794 -16.355 1.00 25.00 O ATOM 375 NE2 GLN B 4 -7.627 -5.785 -18.333 1.00 25.00 N ATOM 0 H GLN B 4 -7.044 -1.274 -16.355 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.812 -1.874 -15.694 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.516 -4.303 -15.729 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.254 -3.667 -17.341 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -6.770 -3.769 -16.940 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.078 -4.493 -15.374 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -7.672 -4.911 -18.857 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -7.656 -6.678 -18.826 1.00 25.00 H new ATOM 384 N HIS B 5 -8.819 -3.013 -13.461 1.00 25.00 N ATOM 385 CA HIS B 5 -8.263 -3.238 -12.127 1.00 25.00 C ATOM 386 C HIS B 5 -7.287 -4.416 -12.237 1.00 25.00 C ATOM 387 O HIS B 5 -7.646 -5.453 -12.794 1.00 25.00 O ATOM 388 CB HIS B 5 -9.395 -3.607 -11.149 1.00 25.00 C ATOM 389 CG HIS B 5 -10.357 -2.487 -10.886 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.108 -1.481 -9.958 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.579 -2.177 -11.406 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.126 -0.633 -9.953 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.024 -1.037 -10.806 1.00 25.00 N ATOM 0 H HIS B 5 -9.721 -3.462 -13.620 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.761 -2.342 -11.761 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.945 -4.459 -11.549 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.956 -3.926 -10.204 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.275 -1.408 -9.374 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.104 -2.739 -12.164 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.200 0.253 -9.339 1.00 25.00 H new ATOM 402 N LEU B 6 -6.083 -4.281 -11.702 1.00 25.00 N ATOM 403 CA LEU B 6 -5.107 -5.382 -11.704 1.00 25.00 C ATOM 404 C LEU B 6 -4.722 -5.631 -10.247 1.00 25.00 C ATOM 405 O LEU B 6 -4.157 -4.764 -9.604 1.00 25.00 O ATOM 406 CB LEU B 6 -3.831 -5.048 -12.506 1.00 25.00 C ATOM 407 CG LEU B 6 -3.778 -4.831 -14.038 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.517 -5.899 -14.826 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.271 -3.470 -14.438 1.00 25.00 C ATOM 0 H LEU B 6 -5.750 -3.425 -11.259 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.559 -6.254 -12.178 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.426 -4.139 -12.060 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.124 -5.850 -12.292 1.00 25.00 H new ATOM 0 HG LEU B 6 -2.721 -4.909 -14.293 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.439 -5.684 -15.892 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -4.076 -6.874 -14.619 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.567 -5.906 -14.533 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.214 -3.366 -15.522 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.305 -3.348 -14.116 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.652 -2.706 -13.967 1.00 25.00 H new ATOM 421 N CYS B 7 -5.062 -6.800 -9.716 1.00 25.00 N ATOM 422 CA CYS B 7 -4.825 -7.087 -8.291 1.00 25.00 C ATOM 423 C CYS B 7 -3.757 -8.156 -8.058 1.00 25.00 C ATOM 424 O CYS B 7 -2.670 -7.850 -7.602 1.00 25.00 O ATOM 425 CB CYS B 7 -6.138 -7.518 -7.627 1.00 25.00 C ATOM 426 SG CYS B 7 -7.438 -6.242 -7.720 1.00 25.00 S ATOM 0 H CYS B 7 -5.498 -7.561 -10.237 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.451 -6.166 -7.843 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.497 -8.430 -8.104 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.948 -7.759 -6.581 1.00 25.00 H new ATOM 431 N GLY B 8 -4.084 -9.407 -8.371 1.00 25.00 N ATOM 432 CA GLY B 8 -3.140 -10.508 -8.196 1.00 25.00 C ATOM 433 C GLY B 8 -2.177 -10.601 -9.363 1.00 25.00 C ATOM 434 O GLY B 8 -1.705 -9.586 -9.859 1.00 25.00 O ATOM 0 H GLY B 8 -4.992 -9.683 -8.746 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -2.581 -10.366 -7.271 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -3.687 -11.446 -8.098 1.00 25.00 H new ATOM 438 N SER B 9 -1.949 -11.811 -9.867 1.00 25.00 N ATOM 439 CA SER B 9 -1.038 -12.043 -10.995 1.00 25.00 C ATOM 440 C SER B 9 -1.365 -11.256 -12.262 1.00 25.00 C ATOM 441 O SER B 9 -0.529 -11.071 -13.136 1.00 25.00 O ATOM 442 CB SER B 9 -1.036 -13.534 -11.315 1.00 25.00 C ATOM 443 OG SER B 9 -1.737 -14.236 -10.301 1.00 25.00 O ATOM 0 H SER B 9 -2.387 -12.660 -9.509 1.00 25.00 H new ATOM 0 HA SER B 9 -0.059 -11.685 -10.676 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.504 -13.710 -12.284 1.00 25.00 H new ATOM 0 HB3 SER B 9 -0.012 -13.901 -11.385 1.00 25.00 H new ATOM 0 HG SER B 9 -1.738 -15.194 -10.507 1.00 25.00 H new ATOM 449 N HIS B 10 -2.561 -10.696 -12.299 1.00 25.00 N ATOM 450 CA HIS B 10 -2.962 -9.787 -13.364 1.00 25.00 C ATOM 451 C HIS B 10 -1.977 -8.620 -13.490 1.00 25.00 C ATOM 452 O HIS B 10 -1.692 -8.172 -14.589 1.00 25.00 O ATOM 453 CB HIS B 10 -4.359 -9.229 -13.052 1.00 25.00 C ATOM 454 CG HIS B 10 -5.458 -9.878 -13.834 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.292 -9.189 -14.734 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.900 -11.161 -13.871 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.151 -10.050 -15.257 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.935 -11.239 -14.749 1.00 25.00 N ATOM 0 H HIS B 10 -3.281 -10.856 -11.595 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.972 -10.339 -14.304 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.560 -9.354 -11.988 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.366 -8.158 -13.254 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -6.243 -8.193 -14.948 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.497 -11.983 -13.298 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.910 -9.811 -15.987 1.00 25.00 H new ATOM 467 N LEU B 11 -1.460 -8.150 -12.359 1.00 25.00 N ATOM 468 CA LEU B 11 -0.537 -7.017 -12.352 1.00 25.00 C ATOM 469 C LEU B 11 0.765 -7.363 -13.055 1.00 25.00 C ATOM 470 O LEU B 11 1.174 -6.677 -13.979 1.00 25.00 O ATOM 471 CB LEU B 11 -0.251 -6.580 -10.910 1.00 25.00 C ATOM 472 CG LEU B 11 -0.558 -5.111 -10.586 1.00 25.00 C ATOM 473 CD1 LEU B 11 -0.551 -4.933 -9.090 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.430 -4.144 -11.238 1.00 25.00 C ATOM 0 H LEU B 11 -1.663 -8.534 -11.436 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.008 -6.196 -12.893 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.832 -7.210 -10.237 1.00 25.00 H new ATOM 0 HB3 LEU B 11 0.801 -6.768 -10.695 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.540 -4.873 -10.996 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.768 -3.893 -8.846 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.309 -5.576 -8.644 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.429 -5.201 -8.696 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.165 -3.120 -10.975 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.438 -4.360 -10.884 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.393 -4.261 -12.321 1.00 25.00 H new ATOM 486 N VAL B 12 1.403 -8.446 -12.641 1.00 25.00 N ATOM 487 CA VAL B 12 2.693 -8.829 -13.219 1.00 25.00 C ATOM 488 C VAL B 12 2.552 -9.265 -14.672 1.00 25.00 C ATOM 489 O VAL B 12 3.428 -9.004 -15.479 1.00 25.00 O ATOM 490 CB VAL B 12 3.417 -9.925 -12.374 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.845 -9.338 -11.024 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.539 -11.166 -12.145 1.00 25.00 C ATOM 0 H VAL B 12 1.058 -9.074 -11.915 1.00 25.00 H new ATOM 0 HA VAL B 12 3.319 -7.937 -13.197 1.00 25.00 H new ATOM 0 HB VAL B 12 4.292 -10.246 -12.940 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.350 -10.105 -10.437 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.525 -8.502 -11.190 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.965 -8.988 -10.484 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.089 -11.897 -11.553 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.632 -10.877 -11.614 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.272 -11.605 -13.106 1.00 25.00 H new ATOM 502 N GLU B 13 1.415 -9.841 -15.034 1.00 25.00 N ATOM 503 CA GLU B 13 1.157 -10.188 -16.429 1.00 25.00 C ATOM 504 C GLU B 13 1.039 -8.920 -17.274 1.00 25.00 C ATOM 505 O GLU B 13 1.598 -8.834 -18.368 1.00 25.00 O ATOM 506 CB GLU B 13 -0.137 -10.989 -16.538 1.00 25.00 C ATOM 507 CG GLU B 13 -0.021 -12.422 -16.025 1.00 25.00 C ATOM 508 CD GLU B 13 -1.361 -13.084 -15.854 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.769 -13.513 -14.806 1.00 25.00 O ATOM 510 OE2 GLU B 13 -2.071 -13.104 -16.932 1.00 25.00 O ATOM 0 H GLU B 13 0.661 -10.077 -14.390 1.00 25.00 H new ATOM 0 HA GLU B 13 1.988 -10.790 -16.796 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.919 -10.475 -15.979 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.453 -11.011 -17.581 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.583 -13.005 -16.720 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.504 -12.421 -15.070 1.00 25.00 H new ATOM 518 N ALA B 14 0.325 -7.932 -16.756 1.00 25.00 N ATOM 519 CA ALA B 14 0.143 -6.679 -17.477 1.00 25.00 C ATOM 520 C ALA B 14 1.501 -5.998 -17.668 1.00 25.00 C ATOM 521 O ALA B 14 1.792 -5.484 -18.735 1.00 25.00 O ATOM 522 CB ALA B 14 -0.819 -5.762 -16.721 1.00 25.00 C ATOM 0 H ALA B 14 -0.135 -7.971 -15.846 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.290 -6.888 -18.455 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.944 -4.831 -17.273 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.786 -6.255 -16.618 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.414 -5.546 -15.732 1.00 25.00 H new ATOM 528 N LEU B 15 2.336 -6.023 -16.636 1.00 25.00 N ATOM 529 CA LEU B 15 3.662 -5.408 -16.726 1.00 25.00 C ATOM 530 C LEU B 15 4.587 -6.174 -17.658 1.00 25.00 C ATOM 531 O LEU B 15 5.362 -5.575 -18.389 1.00 25.00 O ATOM 532 CB LEU B 15 4.306 -5.293 -15.347 1.00 25.00 C ATOM 533 CG LEU B 15 3.592 -4.380 -14.349 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.402 -4.307 -13.062 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.392 -2.989 -14.924 1.00 25.00 C ATOM 0 H LEU B 15 2.126 -6.456 -15.737 1.00 25.00 H new ATOM 0 HA LEU B 15 3.515 -4.410 -17.140 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.372 -6.291 -14.914 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.327 -4.933 -15.473 1.00 25.00 H new ATOM 0 HG LEU B 15 2.607 -4.797 -14.138 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.895 -3.657 -12.349 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.500 -5.306 -12.636 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.392 -3.906 -13.278 1.00 25.00 H new ATOM 0 HD21 LEU B 15 2.882 -2.363 -14.192 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.361 -2.552 -15.164 1.00 25.00 H new ATOM 0 HD23 LEU B 15 2.789 -3.053 -15.830 1.00 25.00 H new ATOM 547 N TYR B 16 4.480 -7.494 -17.661 1.00 25.00 N ATOM 548 CA TYR B 16 5.271 -8.317 -18.570 1.00 25.00 C ATOM 549 C TYR B 16 4.943 -7.922 -20.004 1.00 25.00 C ATOM 550 O TYR B 16 5.845 -7.725 -20.819 1.00 25.00 O ATOM 551 CB TYR B 16 4.965 -9.802 -18.329 1.00 25.00 C ATOM 552 CG TYR B 16 5.330 -10.697 -19.490 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.667 -11.078 -19.722 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.333 -11.169 -20.374 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.005 -11.909 -20.822 1.00 25.00 C ATOM 556 CE2 TYR B 16 4.673 -12.004 -21.473 1.00 25.00 C ATOM 557 CZ TYR B 16 6.004 -12.360 -21.688 1.00 25.00 C ATOM 558 OH TYR B 16 6.332 -13.159 -22.751 1.00 25.00 O ATOM 0 H TYR B 16 3.856 -8.019 -17.048 1.00 25.00 H new ATOM 0 HA TYR B 16 6.334 -8.157 -18.390 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.504 -10.135 -17.442 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.902 -9.914 -18.116 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.443 -10.734 -19.055 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.302 -10.892 -20.213 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.034 -12.192 -20.990 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.902 -12.362 -22.140 1.00 25.00 H new ATOM 0 HH TYR B 16 5.521 -13.385 -23.253 1.00 25.00 H new ATOM 568 N LEU B 17 3.660 -7.768 -20.302 1.00 25.00 N ATOM 569 CA LEU B 17 3.244 -7.390 -21.650 1.00 25.00 C ATOM 570 C LEU B 17 3.625 -5.949 -22.004 1.00 25.00 C ATOM 571 O LEU B 17 4.039 -5.677 -23.128 1.00 25.00 O ATOM 572 CB LEU B 17 1.722 -7.550 -21.794 1.00 25.00 C ATOM 573 CG LEU B 17 1.202 -9.001 -21.763 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.322 -8.993 -21.689 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.642 -9.802 -22.993 1.00 25.00 C ATOM 0 H LEU B 17 2.896 -7.897 -19.639 1.00 25.00 H new ATOM 0 HA LEU B 17 3.769 -8.054 -22.337 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.238 -6.992 -20.993 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.413 -7.092 -22.733 1.00 25.00 H new ATOM 0 HG LEU B 17 1.628 -9.483 -20.883 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.691 -10.019 -21.667 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.640 -8.474 -20.785 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.726 -8.481 -22.562 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.251 -10.817 -22.925 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.258 -9.325 -23.895 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.731 -9.834 -23.036 1.00 25.00 H new ATOM 587 N VAL B 18 3.434 -5.014 -21.083 1.00 25.00 N ATOM 588 CA VAL B 18 3.627 -3.597 -21.391 1.00 25.00 C ATOM 589 C VAL B 18 5.100 -3.132 -21.386 1.00 25.00 C ATOM 590 O VAL B 18 5.442 -2.150 -22.047 1.00 25.00 O ATOM 591 CB VAL B 18 2.766 -2.714 -20.418 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.493 -2.376 -19.131 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.340 -1.450 -21.097 1.00 25.00 C ATOM 0 H VAL B 18 3.148 -5.205 -20.123 1.00 25.00 H new ATOM 0 HA VAL B 18 3.289 -3.467 -22.419 1.00 25.00 H new ATOM 0 HB VAL B 18 1.892 -3.309 -20.154 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.849 -1.765 -18.499 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.749 -3.296 -18.606 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.404 -1.824 -19.362 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.744 -0.850 -20.409 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.221 -0.885 -21.401 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.743 -1.693 -21.976 1.00 25.00 H new ATOM 603 N CYS B 19 5.960 -3.820 -20.643 1.00 25.00 N ATOM 604 CA CYS B 19 7.366 -3.417 -20.509 1.00 25.00 C ATOM 605 C CYS B 19 8.354 -4.325 -21.267 1.00 25.00 C ATOM 606 O CYS B 19 9.423 -3.868 -21.703 1.00 25.00 O ATOM 607 CB CYS B 19 7.749 -3.382 -19.033 1.00 25.00 C ATOM 608 SG CYS B 19 6.651 -2.337 -18.025 1.00 25.00 S ATOM 0 H CYS B 19 5.713 -4.661 -20.122 1.00 25.00 H new ATOM 0 HA CYS B 19 7.443 -2.428 -20.961 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.735 -4.398 -18.638 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.772 -3.017 -18.939 1.00 25.00 H new ATOM 613 N GLY B 20 8.007 -5.593 -21.439 1.00 25.00 N ATOM 614 CA GLY B 20 8.849 -6.502 -22.201 1.00 25.00 C ATOM 615 C GLY B 20 10.239 -6.681 -21.618 1.00 25.00 C ATOM 616 O GLY B 20 10.410 -7.042 -20.461 1.00 25.00 O ATOM 0 H GLY B 20 7.156 -6.012 -21.065 1.00 25.00 H new ATOM 0 HA2 GLY B 20 8.360 -7.475 -22.257 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.938 -6.131 -23.222 1.00 25.00 H new ATOM 620 N GLU B 21 11.248 -6.392 -22.431 1.00 25.00 N ATOM 621 CA GLU B 21 12.654 -6.506 -22.015 1.00 25.00 C ATOM 622 C GLU B 21 13.057 -5.509 -20.924 1.00 25.00 C ATOM 623 O GLU B 21 14.132 -5.618 -20.361 1.00 25.00 O ATOM 624 CB GLU B 21 13.574 -6.295 -23.222 1.00 25.00 C ATOM 625 CG GLU B 21 13.485 -7.384 -24.282 1.00 25.00 C ATOM 626 CD GLU B 21 14.428 -7.147 -25.423 1.00 25.00 C ATOM 627 OE1 GLU B 21 14.122 -6.553 -26.411 1.00 25.00 O ATOM 628 OE2 GLU B 21 15.621 -7.627 -25.221 1.00 25.00 O ATOM 0 H GLU B 21 11.124 -6.074 -23.392 1.00 25.00 H new ATOM 0 HA GLU B 21 12.761 -7.508 -21.600 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.334 -5.337 -23.683 1.00 25.00 H new ATOM 0 HB3 GLU B 21 14.604 -6.231 -22.871 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.705 -8.350 -23.827 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.465 -7.436 -24.662 1.00 25.00 H new ATOM 636 N ARG B 22 12.193 -4.548 -20.626 1.00 25.00 N ATOM 637 CA ARG B 22 12.451 -3.554 -19.576 1.00 25.00 C ATOM 638 C ARG B 22 11.476 -3.789 -18.436 1.00 25.00 C ATOM 639 O ARG B 22 11.058 -2.857 -17.753 1.00 25.00 O ATOM 640 CB ARG B 22 12.313 -2.139 -20.148 1.00 25.00 C ATOM 641 CG ARG B 22 13.456 -1.785 -21.104 1.00 25.00 C ATOM 642 CD ARG B 22 13.208 -0.470 -21.815 1.00 25.00 C ATOM 643 NE ARG B 22 12.124 -0.605 -22.808 1.00 25.00 N ATOM 644 CZ ARG B 22 11.694 0.366 -23.604 1.00 25.00 C ATOM 645 NH1 ARG B 22 12.189 1.577 -23.557 1.00 25.00 N ATOM 646 NH2 ARG B 22 10.748 0.112 -24.459 1.00 25.00 N ATOM 0 H ARG B 22 11.297 -4.430 -21.098 1.00 25.00 H new ATOM 0 HA ARG B 22 13.468 -3.657 -19.198 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.362 -2.053 -20.674 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.290 -1.419 -19.330 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.391 -1.726 -20.547 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.573 -2.580 -21.840 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.946 0.298 -21.087 1.00 25.00 H new ATOM 0 HD3 ARG B 22 14.122 -0.142 -22.310 1.00 25.00 H new ATOM 0 HE ARG B 22 11.670 -1.515 -22.889 1.00 25.00 H new ATOM 0 HH11 ARG B 22 12.930 1.800 -22.893 1.00 25.00 H new ATOM 0 HH12 ARG B 22 11.833 2.298 -24.185 1.00 25.00 H new ATOM 0 HH21 ARG B 22 10.346 -0.824 -24.512 1.00 25.00 H new ATOM 0 HH22 ARG B 22 10.408 0.849 -25.077 1.00 25.00 H new ATOM 660 N GLY B 23 11.088 -5.045 -18.279 1.00 25.00 N ATOM 661 CA GLY B 23 10.146 -5.433 -17.249 1.00 25.00 C ATOM 662 C GLY B 23 10.577 -5.186 -15.819 1.00 25.00 C ATOM 663 O GLY B 23 11.731 -4.891 -15.514 1.00 25.00 O ATOM 0 H GLY B 23 11.416 -5.817 -18.859 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.211 -4.900 -17.422 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.932 -6.496 -17.363 1.00 25.00 H new ATOM 667 N PHE B 24 9.592 -5.321 -14.952 1.00 25.00 N ATOM 668 CA PHE B 24 9.729 -5.177 -13.520 1.00 25.00 C ATOM 669 C PHE B 24 10.579 -6.308 -12.956 1.00 25.00 C ATOM 670 O PHE B 24 10.821 -7.317 -13.615 1.00 25.00 O ATOM 671 CB PHE B 24 8.328 -5.290 -12.906 1.00 25.00 C ATOM 672 CG PHE B 24 7.699 -6.648 -13.119 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.078 -6.960 -14.345 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.763 -7.628 -12.120 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.541 -8.237 -14.582 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.229 -8.918 -12.343 1.00 25.00 C ATOM 677 CZ PHE B 24 6.625 -9.221 -13.586 1.00 25.00 C ATOM 0 H PHE B 24 8.639 -5.543 -15.240 1.00 25.00 H new ATOM 0 HA PHE B 24 10.199 -4.221 -13.290 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.388 -5.087 -11.837 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.684 -4.525 -13.340 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.014 -6.205 -15.115 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.224 -7.396 -11.171 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.066 -8.459 -15.526 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.282 -9.669 -11.568 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.229 -10.209 -13.768 1.00 25.00 H new