USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 3 ASN : amide:sc= -0.209 X(o=-0.21,f=0) USER MOD Set 1.2: B 4 GLN : amide:sc= 0 X(o=-0.21,f=0) USER MOD Single : A 1 GLY N :NH3+ -171:sc= 0 (180deg=-0.0234) USER MOD Single : A 5 GLN : amide:sc= -0.06 X(o=-0.06,f=-0.06) USER MOD Single : A 8 THR OG1 : rot -32:sc= 0.164 USER MOD Single : A 9 SER OG : rot 88:sc= 0.028 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= 0.476 K(o=0.48,f=-5.7!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 19 TYR OH : rot -50:sc= -0.683 USER MOD Single : A 21 ASN : amide:sc= -0.0133 X(o=-0.013,f=-0.096) USER MOD Single : B 1 PHE N :NH3+ 148:sc= 0.176 (180deg=0.0396) USER MOD Single : B 5 HIS : no HE2:sc= 0.728 K(o=0.73,f=-3.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.404 -1.200 0.956 1.00 25.00 N ATOM 2 CA GLY A 1 2.371 -0.696 -0.066 1.00 25.00 C ATOM 3 C GLY A 1 1.855 0.353 -1.020 1.00 25.00 C ATOM 4 O GLY A 1 0.713 0.743 -1.075 1.00 25.00 O ATOM 0 H1 GLY A 1 1.906 -1.796 1.645 1.00 25.00 H new ATOM 0 H2 GLY A 1 0.968 -0.394 1.448 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.664 -1.761 0.487 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.236 -0.287 0.455 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.723 -1.546 -0.651 1.00 25.00 H new ATOM 9 N ILE A 2 2.751 0.792 -1.928 1.00 25.00 N ATOM 10 CA ILE A 2 2.318 1.681 -2.984 1.00 25.00 C ATOM 11 C ILE A 2 1.310 0.943 -3.852 1.00 25.00 C ATOM 12 O ILE A 2 0.312 1.498 -4.293 1.00 25.00 O ATOM 13 CB ILE A 2 3.521 2.098 -3.893 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.805 2.431 -3.050 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.158 3.286 -4.782 1.00 25.00 C ATOM 16 CD1 ILE A 2 6.149 2.509 -3.854 1.00 25.00 C ATOM 0 H ILE A 2 3.741 0.547 -1.940 1.00 25.00 H new ATOM 0 HA ILE A 2 1.884 2.573 -2.532 1.00 25.00 H new ATOM 0 HB ILE A 2 3.746 1.241 -4.528 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.649 3.385 -2.547 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.912 1.675 -2.272 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.014 3.552 -5.402 1.00 25.00 H new ATOM 0 HG22 ILE A 2 2.317 3.018 -5.421 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.883 4.137 -4.158 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.967 2.744 -3.173 1.00 25.00 H new ATOM 0 HD12 ILE A 2 6.341 1.550 -4.335 1.00 25.00 H new ATOM 0 HD13 ILE A 2 6.074 3.287 -4.614 1.00 25.00 H new ATOM 28 N VAL A 3 1.484 -0.372 -3.989 1.00 25.00 N ATOM 29 CA VAL A 3 0.516 -1.176 -4.724 1.00 25.00 C ATOM 30 C VAL A 3 -0.868 -1.116 -4.059 1.00 25.00 C ATOM 31 O VAL A 3 -1.844 -1.041 -4.738 1.00 25.00 O ATOM 32 CB VAL A 3 1.003 -2.665 -4.861 1.00 25.00 C ATOM 33 CG1 VAL A 3 1.140 -3.357 -3.479 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.051 -3.457 -5.756 1.00 25.00 C ATOM 0 H VAL A 3 2.273 -0.893 -3.607 1.00 25.00 H new ATOM 0 HA VAL A 3 0.430 -0.756 -5.726 1.00 25.00 H new ATOM 0 HB VAL A 3 1.991 -2.645 -5.320 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.479 -4.384 -3.618 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.865 -2.815 -2.871 1.00 25.00 H new ATOM 0 HG13 VAL A 3 0.173 -3.359 -2.976 1.00 25.00 H new ATOM 0 HG21 VAL A 3 0.402 -4.485 -5.841 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -0.948 -3.449 -5.321 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.019 -3.002 -6.746 1.00 25.00 H new ATOM 44 N GLU A 4 -0.947 -1.082 -2.755 1.00 25.00 N ATOM 45 CA GLU A 4 -2.223 -1.019 -2.069 1.00 25.00 C ATOM 46 C GLU A 4 -2.821 0.418 -2.320 1.00 25.00 C ATOM 47 O GLU A 4 -4.009 0.520 -2.615 1.00 25.00 O ATOM 48 CB GLU A 4 -2.020 -1.344 -0.561 1.00 25.00 C ATOM 49 CG GLU A 4 -3.287 -1.831 0.175 1.00 25.00 C ATOM 50 CD GLU A 4 -3.040 -2.160 1.627 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.516 -3.105 2.188 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.304 -1.286 2.252 1.00 25.00 O ATOM 0 H GLU A 4 -0.137 -1.097 -2.136 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.930 -1.758 -2.447 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -1.248 -2.108 -0.470 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.646 -0.452 -0.059 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -4.056 -1.062 0.109 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.676 -2.715 -0.330 1.00 25.00 H new ATOM 60 N GLN A 5 -1.993 1.457 -2.317 1.00 25.00 N ATOM 61 CA GLN A 5 -2.478 2.823 -2.610 1.00 25.00 C ATOM 62 C GLN A 5 -3.040 2.904 -4.024 1.00 25.00 C ATOM 63 O GLN A 5 -3.979 3.604 -4.292 1.00 25.00 O ATOM 64 CB GLN A 5 -1.323 3.842 -2.469 1.00 25.00 C ATOM 65 CG GLN A 5 -1.802 5.287 -2.464 1.00 25.00 C ATOM 66 CD GLN A 5 -2.692 5.681 -1.292 1.00 25.00 C ATOM 67 OE1 GLN A 5 -3.883 5.846 -1.432 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.113 5.806 -0.131 1.00 25.00 N ATOM 0 H GLN A 5 -0.994 1.394 -2.119 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.267 3.060 -1.896 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.780 3.642 -1.545 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.619 3.701 -3.289 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.929 5.940 -2.470 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.347 5.474 -3.390 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.107 5.661 -0.044 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.666 6.049 0.691 1.00 25.00 H new ATOM 77 N CYS A 6 -2.391 2.200 -4.941 1.00 25.00 N ATOM 78 CA CYS A 6 -2.812 2.135 -6.306 1.00 25.00 C ATOM 79 C CYS A 6 -4.116 1.310 -6.410 1.00 25.00 C ATOM 80 O CYS A 6 -5.020 1.693 -7.166 1.00 25.00 O ATOM 81 CB CYS A 6 -1.712 1.515 -7.151 1.00 25.00 C ATOM 82 SG CYS A 6 -1.881 1.908 -8.915 1.00 25.00 S ATOM 0 H CYS A 6 -1.551 1.658 -4.741 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.009 3.141 -6.678 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.744 1.867 -6.795 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.725 0.433 -7.021 1.00 25.00 H new ATOM 87 N CYS A 7 -4.223 0.194 -5.688 1.00 25.00 N ATOM 88 CA CYS A 7 -5.424 -0.655 -5.835 1.00 25.00 C ATOM 89 C CYS A 7 -6.688 0.067 -5.330 1.00 25.00 C ATOM 90 O CYS A 7 -7.782 -0.158 -5.869 1.00 25.00 O ATOM 91 CB CYS A 7 -5.184 -1.955 -5.130 1.00 25.00 C ATOM 92 SG CYS A 7 -6.536 -3.156 -5.217 1.00 25.00 S ATOM 0 H CYS A 7 -3.529 -0.141 -5.020 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.603 -0.861 -6.890 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.288 -2.414 -5.547 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -4.976 -1.745 -4.081 1.00 25.00 H new ATOM 97 N THR A 8 -6.604 0.927 -4.318 1.00 25.00 N ATOM 98 CA THR A 8 -7.791 1.665 -3.790 1.00 25.00 C ATOM 99 C THR A 8 -8.161 2.819 -4.787 1.00 25.00 C ATOM 100 O THR A 8 -9.221 3.377 -4.698 1.00 25.00 O ATOM 101 CB THR A 8 -7.577 2.233 -2.352 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.796 2.752 -1.837 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.528 3.317 -2.292 1.00 25.00 C ATOM 0 H THR A 8 -5.733 1.143 -3.834 1.00 25.00 H new ATOM 0 HA THR A 8 -8.611 0.951 -3.711 1.00 25.00 H new ATOM 0 HB THR A 8 -7.228 1.396 -1.748 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.337 3.107 -2.573 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.427 3.669 -1.265 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.573 2.918 -2.634 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.825 4.147 -2.933 1.00 25.00 H new ATOM 111 N SER A 9 -7.333 3.049 -5.785 1.00 25.00 N ATOM 112 CA SER A 9 -7.618 3.957 -6.860 1.00 25.00 C ATOM 113 C SER A 9 -7.672 3.147 -8.149 1.00 25.00 C ATOM 114 O SER A 9 -7.879 1.950 -8.091 1.00 25.00 O ATOM 115 CB SER A 9 -6.482 5.004 -6.961 1.00 25.00 C ATOM 116 OG SER A 9 -6.237 5.558 -5.670 1.00 25.00 O ATOM 0 H SER A 9 -6.423 2.595 -5.867 1.00 25.00 H new ATOM 0 HA SER A 9 -8.564 4.471 -6.688 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.576 4.538 -7.348 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.759 5.792 -7.661 1.00 25.00 H new ATOM 0 HG SER A 9 -5.580 5.006 -5.197 1.00 25.00 H new ATOM 122 N ILE A 10 -7.548 3.808 -9.307 1.00 25.00 N ATOM 123 CA ILE A 10 -7.521 3.084 -10.583 1.00 25.00 C ATOM 124 C ILE A 10 -6.147 3.252 -11.168 1.00 25.00 C ATOM 125 O ILE A 10 -5.751 4.383 -11.410 1.00 25.00 O ATOM 126 CB ILE A 10 -8.540 3.617 -11.613 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.972 3.605 -11.034 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.474 2.744 -12.929 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.533 2.243 -10.579 1.00 25.00 C ATOM 0 H ILE A 10 -7.466 4.822 -9.387 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.779 2.045 -10.379 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.283 4.649 -11.852 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.998 4.284 -10.181 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.645 4.014 -11.788 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.195 3.123 -13.654 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.471 2.799 -13.352 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.711 1.707 -12.690 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.544 2.376 -10.194 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.555 1.557 -11.426 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.898 1.831 -9.795 1.00 25.00 H new ATOM 141 N CYS A 11 -5.412 2.167 -11.329 1.00 25.00 N ATOM 142 CA CYS A 11 -4.037 2.241 -11.770 1.00 25.00 C ATOM 143 C CYS A 11 -3.996 2.475 -13.301 1.00 25.00 C ATOM 144 O CYS A 11 -4.758 1.879 -14.088 1.00 25.00 O ATOM 145 CB CYS A 11 -3.305 0.921 -11.410 1.00 25.00 C ATOM 146 SG CYS A 11 -3.181 0.528 -9.623 1.00 25.00 S ATOM 0 H CYS A 11 -5.750 1.220 -11.159 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.536 3.071 -11.271 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.818 0.098 -11.907 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.297 0.964 -11.822 1.00 25.00 H new ATOM 151 N SER A 12 -3.032 3.296 -13.753 1.00 25.00 N ATOM 152 CA SER A 12 -2.811 3.560 -15.185 1.00 25.00 C ATOM 153 C SER A 12 -1.403 3.128 -15.561 1.00 25.00 C ATOM 154 O SER A 12 -0.539 3.053 -14.707 1.00 25.00 O ATOM 155 CB SER A 12 -2.929 5.014 -15.509 1.00 25.00 C ATOM 156 OG SER A 12 -4.163 5.527 -15.080 1.00 25.00 O ATOM 0 H SER A 12 -2.387 3.793 -13.139 1.00 25.00 H new ATOM 0 HA SER A 12 -3.570 3.006 -15.738 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.117 5.563 -15.032 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.824 5.160 -16.584 1.00 25.00 H new ATOM 0 HG SER A 12 -4.216 6.480 -15.302 1.00 25.00 H new ATOM 162 N LEU A 13 -1.187 2.894 -16.881 1.00 25.00 N ATOM 163 CA LEU A 13 0.087 2.374 -17.428 1.00 25.00 C ATOM 164 C LEU A 13 1.237 3.267 -17.109 1.00 25.00 C ATOM 165 O LEU A 13 2.407 2.763 -16.714 1.00 25.00 O ATOM 166 CB LEU A 13 -0.043 2.247 -18.933 1.00 25.00 C ATOM 167 CG LEU A 13 -1.044 1.144 -19.242 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.308 1.735 -19.930 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.417 0.165 -20.236 1.00 25.00 C ATOM 0 H LEU A 13 -1.895 3.062 -17.595 1.00 25.00 H new ATOM 0 HA LEU A 13 0.282 1.404 -16.970 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.375 3.191 -19.365 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.925 2.015 -19.378 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.313 0.654 -18.306 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.014 0.933 -20.144 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.776 2.463 -19.267 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.021 2.224 -20.861 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.129 -0.629 -20.463 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.159 0.694 -21.154 1.00 25.00 H new ATOM 0 HD23 LEU A 13 0.484 -0.268 -19.801 1.00 25.00 H new ATOM 181 N TYR A 14 1.098 4.585 -17.176 1.00 25.00 N ATOM 182 CA TYR A 14 2.066 5.577 -16.788 1.00 25.00 C ATOM 183 C TYR A 14 2.526 5.416 -15.310 1.00 25.00 C ATOM 184 O TYR A 14 3.695 5.535 -15.006 1.00 25.00 O ATOM 185 CB TYR A 14 1.518 7.021 -16.986 1.00 25.00 C ATOM 186 CG TYR A 14 2.654 8.018 -16.923 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.305 8.319 -18.064 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.998 8.561 -15.736 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.320 9.240 -18.105 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.171 9.541 -15.651 1.00 25.00 C ATOM 191 CZ TYR A 14 4.749 9.869 -16.981 1.00 25.00 C ATOM 192 OH TYR A 14 5.733 10.801 -17.010 1.00 25.00 O ATOM 0 H TYR A 14 0.240 5.009 -17.530 1.00 25.00 H new ATOM 0 HA TYR A 14 2.925 5.418 -17.440 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.009 7.097 -17.947 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.781 7.248 -16.216 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.018 7.818 -18.977 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.445 8.304 -14.845 1.00 25.00 H new ATOM 0 HE1 TYR A 14 4.788 9.470 -19.051 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.540 9.951 -14.722 1.00 25.00 H new ATOM 0 HH TYR A 14 5.895 11.134 -16.103 1.00 25.00 H new ATOM 202 N GLN A 15 1.558 5.095 -14.392 1.00 25.00 N ATOM 203 CA GLN A 15 1.860 4.947 -12.951 1.00 25.00 C ATOM 204 C GLN A 15 2.643 3.648 -12.770 1.00 25.00 C ATOM 205 O GLN A 15 3.662 3.595 -12.102 1.00 25.00 O ATOM 206 CB GLN A 15 0.581 4.923 -12.099 1.00 25.00 C ATOM 207 CG GLN A 15 -0.236 6.232 -12.110 1.00 25.00 C ATOM 208 CD GLN A 15 -1.586 6.083 -11.470 1.00 25.00 C ATOM 209 OE1 GLN A 15 -2.301 5.143 -11.734 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.928 6.976 -10.573 1.00 25.00 N ATOM 0 H GLN A 15 0.579 4.938 -14.632 1.00 25.00 H new ATOM 0 HA GLN A 15 2.445 5.803 -12.615 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.056 4.112 -12.451 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.853 4.691 -11.069 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.324 7.008 -11.589 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -0.362 6.567 -13.140 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.306 7.759 -10.370 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.816 6.888 -10.078 1.00 25.00 H new ATOM 219 N LEU A 16 2.137 2.607 -13.461 1.00 25.00 N ATOM 220 CA LEU A 16 2.695 1.245 -13.381 1.00 25.00 C ATOM 221 C LEU A 16 4.182 1.228 -13.791 1.00 25.00 C ATOM 222 O LEU A 16 4.958 0.465 -13.255 1.00 25.00 O ATOM 223 CB LEU A 16 1.905 0.256 -14.262 1.00 25.00 C ATOM 224 CG LEU A 16 0.540 -0.230 -13.698 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.242 -0.954 -14.772 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.747 -1.149 -12.479 1.00 25.00 C ATOM 0 H LEU A 16 1.335 2.687 -14.086 1.00 25.00 H new ATOM 0 HA LEU A 16 2.610 0.928 -12.342 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.728 0.726 -15.229 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.531 -0.618 -14.442 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.027 0.643 -13.376 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.196 -1.289 -14.364 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.422 -0.279 -15.608 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.328 -1.816 -15.118 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.222 -1.476 -12.102 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.334 -2.019 -12.774 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.275 -0.603 -11.697 1.00 25.00 H new ATOM 238 N GLU A 17 4.597 2.108 -14.685 1.00 25.00 N ATOM 239 CA GLU A 17 6.034 2.198 -15.037 1.00 25.00 C ATOM 240 C GLU A 17 6.962 2.518 -13.889 1.00 25.00 C ATOM 241 O GLU A 17 8.065 2.064 -13.867 1.00 25.00 O ATOM 242 CB GLU A 17 6.223 3.243 -16.128 1.00 25.00 C ATOM 243 CG GLU A 17 5.931 2.696 -17.494 1.00 25.00 C ATOM 244 CD GLU A 17 6.971 1.690 -17.945 1.00 25.00 C ATOM 245 OE1 GLU A 17 7.922 1.967 -18.570 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.642 0.476 -17.699 1.00 25.00 O ATOM 0 H GLU A 17 3.990 2.762 -15.179 1.00 25.00 H new ATOM 0 HA GLU A 17 6.310 1.198 -15.372 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.569 4.093 -15.932 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.247 3.615 -16.099 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.949 2.223 -17.491 1.00 25.00 H new ATOM 0 HG3 GLU A 17 5.888 3.517 -18.210 1.00 25.00 H new ATOM 254 N ASN A 18 6.492 3.241 -12.893 1.00 25.00 N ATOM 255 CA ASN A 18 7.362 3.534 -11.729 1.00 25.00 C ATOM 256 C ASN A 18 7.603 2.267 -10.882 1.00 25.00 C ATOM 257 O ASN A 18 8.538 2.210 -10.083 1.00 25.00 O ATOM 258 CB ASN A 18 6.736 4.644 -10.884 1.00 25.00 C ATOM 259 CG ASN A 18 6.883 6.014 -11.538 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.955 6.419 -11.917 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.780 6.694 -11.726 1.00 25.00 N ATOM 0 H ASN A 18 5.551 3.632 -12.846 1.00 25.00 H new ATOM 0 HA ASN A 18 8.332 3.872 -12.094 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.679 4.428 -10.728 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.206 4.660 -9.901 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.811 7.594 -12.205 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.890 6.324 -11.393 1.00 25.00 H new ATOM 268 N TYR A 19 6.754 1.263 -11.035 1.00 25.00 N ATOM 269 CA TYR A 19 7.026 -0.007 -10.348 1.00 25.00 C ATOM 270 C TYR A 19 8.073 -0.825 -11.101 1.00 25.00 C ATOM 271 O TYR A 19 8.503 -1.857 -10.649 1.00 25.00 O ATOM 272 CB TYR A 19 5.739 -0.853 -10.167 1.00 25.00 C ATOM 273 CG TYR A 19 4.656 -0.224 -9.285 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.713 0.666 -9.821 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.547 -0.581 -7.915 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.659 1.126 -9.041 1.00 25.00 C ATOM 277 CE2 TYR A 19 3.463 -0.097 -7.094 1.00 25.00 C ATOM 278 CZ TYR A 19 2.534 0.733 -7.684 1.00 25.00 C ATOM 279 OH TYR A 19 1.432 1.194 -7.042 1.00 25.00 O ATOM 0 H TYR A 19 5.905 1.288 -11.600 1.00 25.00 H new ATOM 0 HA TYR A 19 7.412 0.247 -9.361 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.313 -1.050 -11.151 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.016 -1.817 -9.741 1.00 25.00 H new ATOM 0 HD1 TYR A 19 3.807 0.995 -10.845 1.00 25.00 H new ATOM 0 HD2 TYR A 19 5.292 -1.229 -7.477 1.00 25.00 H new ATOM 0 HE1 TYR A 19 1.926 1.791 -9.473 1.00 25.00 H new ATOM 0 HE2 TYR A 19 3.383 -0.375 -6.054 1.00 25.00 H new ATOM 0 HH TYR A 19 1.353 2.161 -7.182 1.00 25.00 H new ATOM 289 N CYS A 20 8.312 -0.447 -12.351 1.00 25.00 N ATOM 290 CA CYS A 20 9.220 -1.218 -13.249 1.00 25.00 C ATOM 291 C CYS A 20 10.677 -0.765 -12.984 1.00 25.00 C ATOM 292 O CYS A 20 10.944 0.356 -12.637 1.00 25.00 O ATOM 293 CB CYS A 20 8.805 -0.961 -14.697 1.00 25.00 C ATOM 294 SG CYS A 20 9.891 -1.747 -16.005 1.00 25.00 S ATOM 0 H CYS A 20 7.901 0.381 -12.781 1.00 25.00 H new ATOM 0 HA CYS A 20 9.154 -2.289 -13.058 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.785 -1.322 -14.833 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.787 0.116 -14.865 1.00 25.00 H new ATOM 299 N ASN A 21 11.667 -1.633 -13.269 1.00 25.00 N ATOM 300 CA ASN A 21 13.063 -1.206 -13.058 1.00 25.00 C ATOM 301 C ASN A 21 13.388 -0.008 -13.912 1.00 25.00 C ATOM 302 O ASN A 21 13.243 0.067 -15.098 1.00 25.00 O ATOM 303 CB ASN A 21 14.056 -2.367 -13.348 1.00 25.00 C ATOM 304 CG ASN A 21 15.462 -1.975 -12.964 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.772 -1.454 -11.924 1.00 25.00 O ATOM 306 ND2 ASN A 21 16.374 -2.275 -13.854 1.00 25.00 N ATOM 307 OXT ASN A 21 13.958 0.937 -13.261 1.00 25.00 O ATOM 0 H ASN A 21 11.540 -2.580 -13.625 1.00 25.00 H new ATOM 0 HA ASN A 21 13.171 -0.924 -12.011 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.756 -3.256 -12.793 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.022 -2.626 -14.406 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.355 -2.067 -13.669 1.00 25.00 H new ATOM 0 HD22 ASN A 21 16.103 -2.716 -14.733 1.00 25.00 H new ATOM 316 N PHE B 1 -7.687 -4.785 -21.330 1.00 25.00 N ATOM 317 CA PHE B 1 -7.608 -3.904 -20.131 1.00 25.00 C ATOM 318 C PHE B 1 -8.960 -3.659 -19.453 1.00 25.00 C ATOM 319 O PHE B 1 -9.943 -3.241 -20.029 1.00 25.00 O ATOM 320 CB PHE B 1 -6.995 -2.560 -20.501 1.00 25.00 C ATOM 321 CG PHE B 1 -5.545 -2.710 -20.940 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.527 -2.952 -20.002 1.00 25.00 C ATOM 323 CD2 PHE B 1 -5.220 -2.570 -22.283 1.00 25.00 C ATOM 324 CE1 PHE B 1 -3.197 -3.061 -20.431 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.912 -2.731 -22.696 1.00 25.00 C ATOM 326 CZ PHE B 1 -2.892 -2.942 -21.766 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.960 -4.502 -22.017 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.529 -5.773 -21.046 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.627 -4.696 -21.765 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.979 -4.436 -19.417 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.574 -2.104 -21.304 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.050 -1.886 -19.646 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.769 -3.054 -18.954 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.989 -2.335 -23.004 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.411 -3.239 -19.712 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.676 -2.693 -23.749 1.00 25.00 H new ATOM 0 HZ PHE B 1 -1.866 -3.012 -22.095 1.00 25.00 H new ATOM 337 N VAL B 2 -8.954 -3.859 -18.116 1.00 25.00 N ATOM 338 CA VAL B 2 -10.119 -3.678 -17.260 1.00 25.00 C ATOM 339 C VAL B 2 -9.952 -2.358 -16.469 1.00 25.00 C ATOM 340 O VAL B 2 -8.945 -2.234 -15.748 1.00 25.00 O ATOM 341 CB VAL B 2 -10.274 -4.912 -16.274 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.533 -4.721 -15.340 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.442 -6.235 -17.082 1.00 25.00 C ATOM 0 H VAL B 2 -8.121 -4.155 -17.606 1.00 25.00 H new ATOM 0 HA VAL B 2 -11.022 -3.623 -17.868 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.373 -4.968 -15.663 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.623 -5.577 -14.671 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.415 -3.811 -14.751 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -12.432 -4.643 -15.952 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.547 -7.072 -16.392 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -11.331 -6.168 -17.709 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.565 -6.391 -17.711 1.00 25.00 H new ATOM 353 N ASN B 3 -10.883 -1.412 -16.556 1.00 25.00 N ATOM 354 CA ASN B 3 -10.771 -0.115 -15.839 1.00 25.00 C ATOM 355 C ASN B 3 -11.117 -0.118 -14.361 1.00 25.00 C ATOM 356 O ASN B 3 -11.042 0.908 -13.733 1.00 25.00 O ATOM 357 CB ASN B 3 -11.591 0.977 -16.528 1.00 25.00 C ATOM 358 CG ASN B 3 -13.095 0.777 -16.416 1.00 25.00 C ATOM 359 OD1 ASN B 3 -13.782 1.335 -15.528 1.00 25.00 O ATOM 360 ND2 ASN B 3 -13.625 -0.025 -17.301 1.00 25.00 N ATOM 0 H ASN B 3 -11.732 -1.506 -17.114 1.00 25.00 H new ATOM 0 HA ASN B 3 -9.702 0.090 -15.891 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.329 1.943 -16.096 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.316 1.014 -17.582 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.627 -0.214 -17.283 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -13.036 -0.462 -18.010 1.00 25.00 H new ATOM 367 N GLN B 4 -11.479 -1.250 -13.814 1.00 25.00 N ATOM 368 CA GLN B 4 -11.825 -1.322 -12.389 1.00 25.00 C ATOM 369 C GLN B 4 -10.521 -1.292 -11.602 1.00 25.00 C ATOM 370 O GLN B 4 -9.440 -1.120 -12.157 1.00 25.00 O ATOM 371 CB GLN B 4 -12.662 -2.573 -12.083 1.00 25.00 C ATOM 372 CG GLN B 4 -14.182 -2.369 -12.187 1.00 25.00 C ATOM 373 CD GLN B 4 -14.649 -2.009 -13.598 1.00 25.00 C ATOM 374 OE1 GLN B 4 -14.539 -2.805 -14.530 1.00 25.00 O ATOM 375 NE2 GLN B 4 -15.161 -0.799 -13.758 1.00 25.00 N ATOM 0 H GLN B 4 -11.546 -2.136 -14.315 1.00 25.00 H new ATOM 0 HA GLN B 4 -12.446 -0.475 -12.099 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -12.368 -3.367 -12.769 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -12.423 -2.916 -11.076 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -14.687 -3.280 -11.866 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -14.483 -1.579 -11.499 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -15.236 -0.167 -12.961 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -15.481 -0.498 -14.679 1.00 25.00 H new ATOM 384 N HIS B 5 -10.634 -1.504 -10.318 1.00 25.00 N ATOM 385 CA HIS B 5 -9.470 -1.484 -9.436 1.00 25.00 C ATOM 386 C HIS B 5 -8.535 -2.657 -9.745 1.00 25.00 C ATOM 387 O HIS B 5 -8.873 -3.838 -9.576 1.00 25.00 O ATOM 388 CB HIS B 5 -9.954 -1.594 -8.014 1.00 25.00 C ATOM 389 CG HIS B 5 -10.767 -0.415 -7.535 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.198 0.692 -6.962 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.114 -0.167 -7.507 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.143 1.531 -6.575 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.301 1.040 -6.918 1.00 25.00 N ATOM 0 H HIS B 5 -11.518 -1.694 -9.847 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.918 -0.557 -9.587 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.556 -2.497 -7.918 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.091 -1.715 -7.359 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.196 0.845 -6.851 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.889 -0.817 -7.886 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.983 2.467 -6.061 1.00 25.00 H new ATOM 402 N LEU B 6 -7.317 -2.331 -10.130 1.00 25.00 N ATOM 403 CA LEU B 6 -6.325 -3.350 -10.439 1.00 25.00 C ATOM 404 C LEU B 6 -5.680 -3.768 -9.131 1.00 25.00 C ATOM 405 O LEU B 6 -5.148 -2.966 -8.366 1.00 25.00 O ATOM 406 CB LEU B 6 -5.245 -2.770 -11.372 1.00 25.00 C ATOM 407 CG LEU B 6 -5.601 -2.733 -12.871 1.00 25.00 C ATOM 408 CD1 LEU B 6 -6.299 -1.421 -13.270 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.325 -2.919 -13.695 1.00 25.00 C ATOM 0 H LEU B 6 -6.988 -1.372 -10.237 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.796 -4.198 -10.936 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -5.018 -1.755 -11.047 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -4.334 -3.355 -11.249 1.00 25.00 H new ATOM 0 HG LEU B 6 -6.302 -3.544 -13.071 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.530 -1.441 -14.335 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -7.222 -1.312 -12.700 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.640 -0.579 -13.058 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.571 -2.894 -14.757 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.624 -2.117 -13.466 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.871 -3.879 -13.450 1.00 25.00 H new ATOM 421 N CYS B 7 -5.739 -5.064 -8.906 1.00 25.00 N ATOM 422 CA CYS B 7 -5.119 -5.646 -7.737 1.00 25.00 C ATOM 423 C CYS B 7 -4.661 -6.989 -8.253 1.00 25.00 C ATOM 424 O CYS B 7 -4.987 -7.388 -9.405 1.00 25.00 O ATOM 425 CB CYS B 7 -6.089 -5.830 -6.552 1.00 25.00 C ATOM 426 SG CYS B 7 -5.582 -4.959 -5.034 1.00 25.00 S ATOM 0 H CYS B 7 -6.209 -5.732 -9.517 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.329 -5.011 -7.337 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.077 -5.478 -6.847 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.182 -6.894 -6.334 1.00 25.00 H new ATOM 444 N SER B 9 -3.472 -10.505 -9.664 1.00 25.00 N ATOM 445 CA SER B 9 -3.160 -10.974 -11.056 1.00 25.00 C ATOM 446 C SER B 9 -3.316 -9.891 -12.125 1.00 25.00 C ATOM 447 O SER B 9 -2.448 -9.744 -12.975 1.00 25.00 O ATOM 448 CB SER B 9 -4.015 -12.246 -11.351 1.00 25.00 C ATOM 449 OG SER B 9 -3.842 -12.651 -12.697 1.00 25.00 O ATOM 0 HA SER B 9 -2.101 -11.228 -11.104 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.722 -13.054 -10.680 1.00 25.00 H new ATOM 0 HB3 SER B 9 -5.068 -12.038 -11.159 1.00 25.00 H new ATOM 0 HG SER B 9 -4.382 -13.450 -12.870 1.00 25.00 H new ATOM 455 N HIS B 10 -4.376 -9.067 -12.060 1.00 25.00 N ATOM 456 CA HIS B 10 -4.520 -7.975 -13.041 1.00 25.00 C ATOM 457 C HIS B 10 -3.379 -6.996 -12.967 1.00 25.00 C ATOM 458 O HIS B 10 -2.877 -6.517 -13.971 1.00 25.00 O ATOM 459 CB HIS B 10 -5.855 -7.205 -12.860 1.00 25.00 C ATOM 460 CG HIS B 10 -7.027 -7.812 -13.575 1.00 25.00 C ATOM 461 ND1 HIS B 10 -7.213 -7.771 -14.960 1.00 25.00 N ATOM 462 CD2 HIS B 10 -8.061 -8.550 -13.110 1.00 25.00 C ATOM 463 CE1 HIS B 10 -8.293 -8.463 -15.257 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.810 -8.949 -14.161 1.00 25.00 N ATOM 0 H HIS B 10 -5.121 -9.129 -11.366 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.514 -8.454 -14.020 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -6.085 -7.147 -11.796 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.720 -6.182 -13.213 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -8.255 -8.781 -12.073 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.689 -8.606 -16.251 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -9.644 -9.534 -14.107 1.00 25.00 H new ATOM 473 N LEU B 11 -3.021 -6.661 -11.733 1.00 25.00 N ATOM 474 CA LEU B 11 -1.997 -5.661 -11.470 1.00 25.00 C ATOM 475 C LEU B 11 -0.651 -6.175 -12.005 1.00 25.00 C ATOM 476 O LEU B 11 0.082 -5.423 -12.655 1.00 25.00 O ATOM 477 CB LEU B 11 -1.885 -5.386 -9.953 1.00 25.00 C ATOM 478 CG LEU B 11 -1.107 -4.163 -9.460 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.421 -4.148 -9.724 1.00 25.00 C ATOM 480 CD2 LEU B 11 -1.752 -2.919 -10.021 1.00 25.00 C ATOM 0 H LEU B 11 -3.429 -7.072 -10.894 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.267 -4.730 -11.969 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.899 -5.307 -9.560 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.433 -6.266 -9.495 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.170 -4.207 -8.373 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.850 -3.229 -9.326 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.883 -5.006 -9.235 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.605 -4.199 -10.797 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.207 -2.040 -9.677 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -1.729 -2.957 -11.110 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -2.786 -2.861 -9.681 1.00 25.00 H new ATOM 492 N VAL B 12 -0.331 -7.451 -11.723 1.00 25.00 N ATOM 493 CA VAL B 12 0.985 -8.038 -12.057 1.00 25.00 C ATOM 494 C VAL B 12 1.054 -8.167 -13.588 1.00 25.00 C ATOM 495 O VAL B 12 2.032 -7.799 -14.197 1.00 25.00 O ATOM 496 CB VAL B 12 1.257 -9.444 -11.346 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.646 -9.975 -11.715 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.130 -9.339 -9.810 1.00 25.00 C ATOM 0 H VAL B 12 -0.968 -8.101 -11.262 1.00 25.00 H new ATOM 0 HA VAL B 12 1.768 -7.380 -11.680 1.00 25.00 H new ATOM 0 HB VAL B 12 0.499 -10.140 -11.704 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.812 -10.932 -11.221 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.710 -10.108 -12.795 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.405 -9.263 -11.391 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.322 -10.314 -9.362 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.855 -8.618 -9.433 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.124 -9.011 -9.550 1.00 25.00 H new ATOM 508 N GLU B 13 -0.001 -8.647 -14.200 1.00 25.00 N ATOM 509 CA GLU B 13 -0.038 -8.792 -15.650 1.00 25.00 C ATOM 510 C GLU B 13 0.129 -7.433 -16.352 1.00 25.00 C ATOM 511 O GLU B 13 0.937 -7.306 -17.268 1.00 25.00 O ATOM 512 CB GLU B 13 -1.392 -9.434 -16.027 1.00 25.00 C ATOM 513 CG GLU B 13 -1.366 -9.943 -17.482 1.00 25.00 C ATOM 514 CD GLU B 13 -2.640 -10.599 -17.890 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.399 -11.118 -17.122 1.00 25.00 O ATOM 516 OE2 GLU B 13 -2.928 -10.417 -19.101 1.00 25.00 O ATOM 0 H GLU B 13 -0.851 -8.947 -13.723 1.00 25.00 H new ATOM 0 HA GLU B 13 0.788 -9.423 -15.978 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.609 -10.261 -15.351 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.193 -8.704 -15.906 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.164 -9.106 -18.151 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.545 -10.650 -17.599 1.00 25.00 H new ATOM 524 N ALA B 14 -0.601 -6.409 -15.905 1.00 25.00 N ATOM 525 CA ALA B 14 -0.496 -5.056 -16.495 1.00 25.00 C ATOM 526 C ALA B 14 0.919 -4.466 -16.328 1.00 25.00 C ATOM 527 O ALA B 14 1.456 -3.857 -17.247 1.00 25.00 O ATOM 528 CB ALA B 14 -1.526 -4.177 -15.877 1.00 25.00 C ATOM 0 H ALA B 14 -1.271 -6.482 -15.140 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.676 -5.124 -17.568 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.456 -3.177 -16.306 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.517 -4.586 -16.071 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.360 -4.123 -14.801 1.00 25.00 H new ATOM 534 N LEU B 15 1.503 -4.728 -15.181 1.00 25.00 N ATOM 535 CA LEU B 15 2.881 -4.340 -14.922 1.00 25.00 C ATOM 536 C LEU B 15 3.809 -5.070 -15.882 1.00 25.00 C ATOM 537 O LEU B 15 4.706 -4.458 -16.455 1.00 25.00 O ATOM 538 CB LEU B 15 3.236 -4.605 -13.487 1.00 25.00 C ATOM 539 CG LEU B 15 4.685 -4.292 -13.037 1.00 25.00 C ATOM 540 CD1 LEU B 15 5.108 -2.864 -13.304 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.824 -4.579 -11.537 1.00 25.00 C ATOM 0 H LEU B 15 1.047 -5.210 -14.406 1.00 25.00 H new ATOM 0 HA LEU B 15 2.998 -3.270 -15.092 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.557 -4.026 -12.861 1.00 25.00 H new ATOM 0 HB3 LEU B 15 3.040 -5.657 -13.281 1.00 25.00 H new ATOM 0 HG LEU B 15 5.339 -4.933 -13.628 1.00 25.00 H new ATOM 0 HD11 LEU B 15 6.133 -2.718 -12.963 1.00 25.00 H new ATOM 0 HD12 LEU B 15 5.049 -2.661 -14.373 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.447 -2.183 -12.768 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.843 -4.360 -11.217 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.126 -3.953 -10.981 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.602 -5.629 -11.345 1.00 25.00 H new ATOM 553 N TYR B 16 3.655 -6.381 -16.055 1.00 25.00 N ATOM 554 CA TYR B 16 4.599 -7.134 -16.909 1.00 25.00 C ATOM 555 C TYR B 16 4.451 -6.709 -18.381 1.00 25.00 C ATOM 556 O TYR B 16 5.467 -6.525 -19.050 1.00 25.00 O ATOM 557 CB TYR B 16 4.271 -8.626 -16.727 1.00 25.00 C ATOM 558 CG TYR B 16 5.172 -9.494 -17.601 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.543 -9.756 -17.253 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.667 -10.064 -18.768 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.333 -10.573 -18.066 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.495 -10.828 -19.619 1.00 25.00 C ATOM 563 CZ TYR B 16 6.800 -11.089 -19.278 1.00 25.00 C ATOM 564 OH TYR B 16 7.577 -11.822 -20.149 1.00 25.00 O ATOM 0 H TYR B 16 2.912 -6.939 -15.634 1.00 25.00 H new ATOM 0 HA TYR B 16 5.632 -6.933 -16.625 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.396 -8.904 -15.681 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.227 -8.806 -16.983 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.964 -9.319 -16.359 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.628 -9.919 -19.025 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.345 -10.811 -17.774 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.098 -11.211 -20.548 1.00 25.00 H new ATOM 0 HH TYR B 16 7.038 -12.090 -20.922 1.00 25.00 H new ATOM 574 N LEU B 17 3.241 -6.414 -18.810 1.00 25.00 N ATOM 575 CA LEU B 17 2.988 -5.870 -20.168 1.00 25.00 C ATOM 576 C LEU B 17 3.716 -4.513 -20.364 1.00 25.00 C ATOM 577 O LEU B 17 4.339 -4.296 -21.372 1.00 25.00 O ATOM 578 CB LEU B 17 1.446 -5.727 -20.403 1.00 25.00 C ATOM 579 CG LEU B 17 0.675 -7.004 -20.722 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.804 -6.773 -20.711 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.041 -7.620 -22.077 1.00 25.00 C ATOM 0 H LEU B 17 2.399 -6.536 -18.248 1.00 25.00 H new ATOM 0 HA LEU B 17 3.388 -6.564 -20.908 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.007 -5.280 -19.511 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.291 -5.024 -21.221 1.00 25.00 H new ATOM 0 HG LEU B 17 0.963 -7.700 -19.934 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.320 -7.705 -20.942 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.110 -6.424 -19.725 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.060 -6.021 -21.458 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.454 -8.524 -22.236 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.828 -6.905 -22.871 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.102 -7.870 -22.089 1.00 25.00 H new ATOM 593 N VAL B 18 3.569 -3.586 -19.439 1.00 25.00 N ATOM 594 CA VAL B 18 4.108 -2.210 -19.632 1.00 25.00 C ATOM 595 C VAL B 18 5.626 -2.118 -19.330 1.00 25.00 C ATOM 596 O VAL B 18 6.340 -1.297 -19.887 1.00 25.00 O ATOM 597 CB VAL B 18 3.290 -1.154 -18.774 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.576 -1.261 -17.247 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.546 0.290 -19.232 1.00 25.00 C ATOM 0 H VAL B 18 3.091 -3.734 -18.550 1.00 25.00 H new ATOM 0 HA VAL B 18 3.983 -1.967 -20.687 1.00 25.00 H new ATOM 0 HB VAL B 18 2.243 -1.403 -18.946 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.988 -0.514 -16.714 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.304 -2.256 -16.895 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.636 -1.088 -17.062 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.965 0.976 -18.615 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.606 0.521 -19.131 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.249 0.399 -20.275 1.00 25.00 H new ATOM 609 N CYS B 19 6.132 -3.005 -18.503 1.00 25.00 N ATOM 610 CA CYS B 19 7.534 -3.057 -18.189 1.00 25.00 C ATOM 611 C CYS B 19 8.345 -3.908 -19.194 1.00 25.00 C ATOM 612 O CYS B 19 9.471 -3.568 -19.548 1.00 25.00 O ATOM 613 CB CYS B 19 7.636 -3.673 -16.806 1.00 25.00 C ATOM 614 SG CYS B 19 9.273 -3.711 -15.998 1.00 25.00 S ATOM 0 H CYS B 19 5.574 -3.714 -18.028 1.00 25.00 H new ATOM 0 HA CYS B 19 7.953 -2.052 -18.236 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.953 -3.133 -16.150 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.272 -4.699 -16.870 1.00 25.00 H new ATOM 619 N GLY B 20 7.721 -4.924 -19.792 1.00 25.00 N ATOM 620 CA GLY B 20 8.386 -5.759 -20.816 1.00 25.00 C ATOM 621 C GLY B 20 8.888 -7.055 -20.239 1.00 25.00 C ATOM 622 O GLY B 20 8.979 -7.230 -19.011 1.00 25.00 O ATOM 0 H GLY B 20 6.758 -5.195 -19.591 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.686 -5.968 -21.625 1.00 25.00 H new ATOM 0 HA3 GLY B 20 9.220 -5.207 -21.250 1.00 25.00 H new ATOM 626 N GLU B 21 9.425 -7.885 -21.140 1.00 25.00 N ATOM 627 CA GLU B 21 10.007 -9.177 -20.803 1.00 25.00 C ATOM 628 C GLU B 21 11.237 -9.076 -19.899 1.00 25.00 C ATOM 629 O GLU B 21 11.597 -10.076 -19.310 1.00 25.00 O ATOM 630 CB GLU B 21 10.436 -9.906 -22.067 1.00 25.00 C ATOM 631 CG GLU B 21 9.305 -10.350 -22.942 1.00 25.00 C ATOM 632 CD GLU B 21 9.777 -11.087 -24.149 1.00 25.00 C ATOM 633 OE1 GLU B 21 9.685 -10.651 -25.234 1.00 25.00 O ATOM 634 OE2 GLU B 21 10.160 -12.275 -23.928 1.00 25.00 O ATOM 0 H GLU B 21 9.465 -7.670 -22.136 1.00 25.00 H new ATOM 0 HA GLU B 21 9.226 -9.716 -20.267 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.090 -9.252 -22.644 1.00 25.00 H new ATOM 0 HB3 GLU B 21 11.025 -10.779 -21.786 1.00 25.00 H new ATOM 0 HG2 GLU B 21 8.634 -10.990 -22.368 1.00 25.00 H new ATOM 0 HG3 GLU B 21 8.727 -9.480 -23.254 1.00 25.00 H new ATOM 642 N ARG B 22 11.838 -7.898 -19.804 1.00 25.00 N ATOM 643 CA ARG B 22 13.008 -7.669 -18.914 1.00 25.00 C ATOM 644 C ARG B 22 12.642 -7.850 -17.396 1.00 25.00 C ATOM 645 O ARG B 22 13.520 -8.169 -16.565 1.00 25.00 O ATOM 646 CB ARG B 22 13.601 -6.280 -19.167 1.00 25.00 C ATOM 647 CG ARG B 22 12.586 -5.076 -19.258 1.00 25.00 C ATOM 648 CD ARG B 22 12.255 -4.777 -20.701 1.00 25.00 C ATOM 649 NE ARG B 22 13.037 -3.641 -21.226 1.00 25.00 N ATOM 650 CZ ARG B 22 12.661 -2.362 -21.209 1.00 25.00 C ATOM 651 NH1 ARG B 22 11.471 -1.983 -20.790 1.00 25.00 N ATOM 652 NH2 ARG B 22 13.525 -1.459 -21.578 1.00 25.00 N ATOM 0 H ARG B 22 11.546 -7.073 -20.327 1.00 25.00 H new ATOM 0 HA ARG B 22 13.756 -8.424 -19.153 1.00 25.00 H new ATOM 0 HB2 ARG B 22 14.312 -6.064 -18.370 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.167 -6.317 -20.098 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.675 -5.318 -18.711 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.016 -4.193 -18.786 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.449 -5.661 -21.308 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.191 -4.556 -20.790 1.00 25.00 H new ATOM 0 HE ARG B 22 13.946 -3.853 -21.638 1.00 25.00 H new ATOM 0 HH11 ARG B 22 10.800 -2.678 -20.463 1.00 25.00 H new ATOM 0 HH12 ARG B 22 11.221 -0.994 -20.792 1.00 25.00 H new ATOM 0 HH21 ARG B 22 14.462 -1.738 -21.870 1.00 25.00 H new ATOM 0 HH22 ARG B 22 13.265 -0.473 -21.575 1.00 25.00 H new ATOM 666 N GLY B 23 11.357 -7.747 -17.082 1.00 25.00 N ATOM 667 CA GLY B 23 10.904 -7.938 -15.739 1.00 25.00 C ATOM 668 C GLY B 23 11.032 -6.656 -14.919 1.00 25.00 C ATOM 669 O GLY B 23 11.744 -5.742 -15.358 1.00 25.00 O ATOM 0 H GLY B 23 10.619 -7.531 -17.752 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.864 -8.264 -15.747 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.483 -8.732 -15.268 1.00 25.00 H new ATOM 673 N PHE B 24 10.386 -6.611 -13.772 1.00 25.00 N ATOM 674 CA PHE B 24 10.395 -5.415 -12.912 1.00 25.00 C ATOM 675 C PHE B 24 11.256 -5.635 -11.682 1.00 25.00 C ATOM 676 O PHE B 24 12.092 -4.822 -11.366 1.00 25.00 O ATOM 677 CB PHE B 24 8.984 -5.096 -12.446 1.00 25.00 C ATOM 678 CG PHE B 24 8.090 -6.301 -12.297 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.427 -6.823 -13.412 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.858 -6.892 -11.042 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.529 -7.954 -13.278 1.00 25.00 C ATOM 682 CE2 PHE B 24 7.000 -8.007 -10.889 1.00 25.00 C ATOM 683 CZ PHE B 24 6.329 -8.521 -12.009 1.00 25.00 C ATOM 0 H PHE B 24 9.840 -7.388 -13.400 1.00 25.00 H new ATOM 0 HA PHE B 24 10.800 -4.591 -13.500 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.039 -4.579 -11.488 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.528 -4.406 -13.155 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.585 -6.379 -14.384 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.348 -6.484 -10.171 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.021 -8.355 -14.143 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.863 -8.459 -9.918 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.655 -9.357 -11.894 1.00 25.00 H new