USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 180:sc= 0.00651 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.0102 K(o=0.017,f=-2.4!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.018) USER MOD Single : B 4 GLN : amide:sc= -0.0965 X(o=-0.097,f=-0.23) USER MOD Single : B 5 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.5!) USER MOD Single : B 9 SER OG : rot 82:sc= 0.103 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.120 5.613 -0.663 1.00 0.00 N ATOM 11 CA ILE A 2 -3.949 4.855 -1.198 1.00 0.00 C ATOM 12 C ILE A 2 -3.391 5.581 -2.429 1.00 0.00 C ATOM 13 O ILE A 2 -2.215 5.507 -2.725 1.00 0.00 O ATOM 14 CB ILE A 2 -4.372 3.422 -1.573 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.137 2.509 -1.506 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.970 3.394 -2.988 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.338 1.271 -2.389 1.00 0.00 C ATOM 0 HA ILE A 2 -3.175 4.799 -0.432 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.131 3.071 -0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.254 3.057 -1.833 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.959 2.203 -0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.264 2.375 -3.239 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.844 4.044 -3.026 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.226 3.744 -3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.455 0.635 -2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.209 0.715 -2.043 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.493 1.582 -3.422 1.00 0.00 H new ATOM 29 N VAL A 3 -4.229 6.281 -3.143 1.00 0.00 N ATOM 30 CA VAL A 3 -3.754 7.013 -4.352 1.00 0.00 C ATOM 31 C VAL A 3 -3.442 8.459 -3.980 1.00 0.00 C ATOM 32 O VAL A 3 -2.889 9.210 -4.758 1.00 0.00 O ATOM 33 CB VAL A 3 -4.838 6.992 -5.429 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.177 6.966 -6.801 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.712 5.746 -5.267 1.00 0.00 C ATOM 0 H VAL A 3 -5.224 6.378 -2.941 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.855 6.529 -4.734 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.461 7.881 -5.331 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.945 6.951 -7.575 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.557 7.854 -6.923 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.556 6.075 -6.889 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.482 5.739 -6.038 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.094 4.853 -5.363 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.183 5.757 -4.284 1.00 0.00 H new ATOM 45 N GLU A 4 -3.793 8.852 -2.795 1.00 0.00 N ATOM 46 CA GLU A 4 -3.519 10.248 -2.363 1.00 0.00 C ATOM 47 C GLU A 4 -2.277 10.268 -1.469 1.00 0.00 C ATOM 48 O GLU A 4 -1.683 11.302 -1.239 1.00 0.00 O ATOM 49 CB GLU A 4 -4.719 10.781 -1.574 1.00 0.00 C ATOM 50 CG GLU A 4 -4.332 12.080 -0.868 1.00 0.00 C ATOM 51 CD GLU A 4 -5.517 12.585 -0.044 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.962 11.855 0.827 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.960 13.694 -0.298 1.00 0.00 O ATOM 0 H GLU A 4 -4.260 8.267 -2.102 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.350 10.874 -3.239 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.560 10.957 -2.245 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.044 10.041 -0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.471 11.912 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.039 12.831 -1.601 1.00 0.00 H new ATOM 60 N GLN A 5 -1.883 9.133 -0.955 1.00 0.00 N ATOM 61 CA GLN A 5 -0.687 9.095 -0.066 1.00 0.00 C ATOM 62 C GLN A 5 0.507 8.471 -0.796 1.00 0.00 C ATOM 63 O GLN A 5 1.644 8.688 -0.429 1.00 0.00 O ATOM 64 CB GLN A 5 -1.008 8.268 1.178 1.00 0.00 C ATOM 65 CG GLN A 5 -1.246 9.204 2.363 1.00 0.00 C ATOM 66 CD GLN A 5 -1.112 8.417 3.668 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.082 7.887 4.173 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.058 8.314 4.237 1.00 0.00 N ATOM 0 H GLN A 5 -2.337 8.233 -1.112 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.429 10.115 0.220 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.891 7.654 1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.186 7.587 1.398 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.527 10.023 2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.238 9.650 2.295 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.872 8.759 3.813 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.158 7.789 5.106 1.00 0.00 H new ATOM 77 N CYS A 6 0.266 7.697 -1.817 1.00 0.00 N ATOM 78 CA CYS A 6 1.401 7.067 -2.550 1.00 0.00 C ATOM 79 C CYS A 6 1.779 7.940 -3.745 1.00 0.00 C ATOM 80 O CYS A 6 2.942 8.153 -4.024 1.00 0.00 O ATOM 81 CB CYS A 6 0.990 5.683 -3.046 1.00 0.00 C ATOM 82 SG CYS A 6 0.983 4.518 -1.662 1.00 0.00 S ATOM 0 H CYS A 6 -0.663 7.474 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 6 2.255 6.972 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.001 5.728 -3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.681 5.342 -3.817 1.00 0.00 H new ATOM 87 N CYS A 7 0.809 8.454 -4.452 1.00 0.00 N ATOM 88 CA CYS A 7 1.134 9.322 -5.617 1.00 0.00 C ATOM 89 C CYS A 7 1.604 10.674 -5.087 1.00 0.00 C ATOM 90 O CYS A 7 2.764 11.023 -5.176 1.00 0.00 O ATOM 91 CB CYS A 7 -0.107 9.538 -6.484 1.00 0.00 C ATOM 92 SG CYS A 7 -1.128 8.051 -6.497 1.00 0.00 S ATOM 0 H CYS A 7 -0.185 8.312 -4.275 1.00 0.00 H new ATOM 0 HA CYS A 7 1.907 8.846 -6.220 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.684 10.380 -6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.191 9.791 -7.501 1.00 0.00 H new ATOM 97 N THR A 8 0.704 11.431 -4.516 1.00 0.00 N ATOM 98 CA THR A 8 1.086 12.754 -3.954 1.00 0.00 C ATOM 99 C THR A 8 2.238 12.545 -2.978 1.00 0.00 C ATOM 100 O THR A 8 3.350 12.980 -3.204 1.00 0.00 O ATOM 101 CB THR A 8 -0.111 13.351 -3.208 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.107 13.736 -4.146 1.00 0.00 O ATOM 103 CG2 THR A 8 0.339 14.573 -2.406 1.00 0.00 C ATOM 0 H THR A 8 -0.281 11.187 -4.416 1.00 0.00 H new ATOM 0 HA THR A 8 1.387 13.432 -4.752 1.00 0.00 H new ATOM 0 HB THR A 8 -0.522 12.606 -2.526 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.875 14.117 -3.670 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.515 14.995 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.101 14.275 -1.686 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.752 15.321 -3.083 1.00 0.00 H new ATOM 111 N SER A 9 1.981 11.859 -1.900 1.00 0.00 N ATOM 112 CA SER A 9 3.056 11.591 -0.912 1.00 0.00 C ATOM 113 C SER A 9 3.614 10.193 -1.170 1.00 0.00 C ATOM 114 O SER A 9 3.130 9.471 -2.020 1.00 0.00 O ATOM 115 CB SER A 9 2.488 11.669 0.505 1.00 0.00 C ATOM 116 OG SER A 9 1.658 12.817 0.615 1.00 0.00 O ATOM 0 H SER A 9 1.068 11.472 -1.662 1.00 0.00 H new ATOM 0 HA SER A 9 3.848 12.333 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.915 10.769 0.730 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.299 11.721 1.232 1.00 0.00 H new ATOM 0 HG SER A 9 1.291 12.869 1.522 1.00 0.00 H new ATOM 122 N ILE A 10 4.631 9.806 -0.459 1.00 0.00 N ATOM 123 CA ILE A 10 5.215 8.455 -0.681 1.00 0.00 C ATOM 124 C ILE A 10 4.735 7.487 0.404 1.00 0.00 C ATOM 125 O ILE A 10 4.448 7.880 1.516 1.00 0.00 O ATOM 126 CB ILE A 10 6.730 8.558 -0.644 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.166 9.654 -1.634 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.321 7.201 -1.031 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.491 9.285 -2.302 1.00 0.00 C ATOM 0 H ILE A 10 5.084 10.364 0.265 1.00 0.00 H new ATOM 0 HA ILE A 10 4.894 8.077 -1.652 1.00 0.00 H new ATOM 0 HB ILE A 10 7.085 8.821 0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.396 9.792 -2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.270 10.604 -1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.409 7.259 -1.009 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.983 6.442 -0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.992 6.934 -2.035 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.780 10.073 -2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.263 9.172 -1.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.376 8.347 -2.845 1.00 0.00 H new ATOM 141 N CYS A 11 4.657 6.219 0.092 1.00 0.00 N ATOM 142 CA CYS A 11 4.206 5.230 1.115 1.00 0.00 C ATOM 143 C CYS A 11 5.298 4.182 1.320 1.00 0.00 C ATOM 144 O CYS A 11 6.096 3.921 0.441 1.00 0.00 O ATOM 145 CB CYS A 11 2.919 4.540 0.653 1.00 0.00 C ATOM 146 SG CYS A 11 2.930 4.354 -1.148 1.00 0.00 S ATOM 0 H CYS A 11 4.885 5.828 -0.822 1.00 0.00 H new ATOM 0 HA CYS A 11 4.012 5.751 2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.830 3.563 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.052 5.124 0.961 1.00 0.00 H new ATOM 151 N SER A 12 5.343 3.581 2.477 1.00 0.00 N ATOM 152 CA SER A 12 6.387 2.554 2.742 1.00 0.00 C ATOM 153 C SER A 12 5.790 1.154 2.580 1.00 0.00 C ATOM 154 O SER A 12 4.669 0.906 2.973 1.00 0.00 O ATOM 155 CB SER A 12 6.911 2.717 4.169 1.00 0.00 C ATOM 156 OG SER A 12 6.420 3.936 4.711 1.00 0.00 O ATOM 0 H SER A 12 4.701 3.757 3.250 1.00 0.00 H new ATOM 0 HA SER A 12 7.205 2.683 2.033 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.591 1.876 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.001 2.717 4.171 1.00 0.00 H new ATOM 0 HG SER A 12 6.752 4.044 5.627 1.00 0.00 H new ATOM 162 N LEU A 13 6.544 0.255 1.991 1.00 0.00 N ATOM 163 CA LEU A 13 6.061 -1.155 1.776 1.00 0.00 C ATOM 164 C LEU A 13 5.060 -1.539 2.868 1.00 0.00 C ATOM 165 O LEU A 13 4.066 -2.189 2.610 1.00 0.00 O ATOM 166 CB LEU A 13 7.211 -2.191 1.810 1.00 0.00 C ATOM 167 CG LEU A 13 8.599 -1.543 1.826 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.815 -0.739 0.543 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.737 -0.644 3.057 1.00 0.00 C ATOM 0 H LEU A 13 7.486 0.437 1.645 1.00 0.00 H new ATOM 0 HA LEU A 13 5.601 -1.173 0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.100 -2.821 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.131 -2.844 0.941 1.00 0.00 H new ATOM 0 HG LEU A 13 9.360 -2.322 1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.804 -0.282 0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.739 -1.402 -0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.056 0.040 0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.726 -0.186 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.976 0.136 3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.608 -1.241 3.960 1.00 0.00 H new ATOM 181 N TYR A 14 5.314 -1.144 4.088 1.00 0.00 N ATOM 182 CA TYR A 14 4.376 -1.491 5.188 1.00 0.00 C ATOM 183 C TYR A 14 3.020 -0.866 4.907 1.00 0.00 C ATOM 184 O TYR A 14 2.029 -1.550 4.742 1.00 0.00 O ATOM 185 CB TYR A 14 4.919 -0.967 6.521 1.00 0.00 C ATOM 186 CG TYR A 14 4.242 -1.692 7.661 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.223 -3.093 7.685 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.633 -0.966 8.693 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.595 -3.768 8.738 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.004 -1.641 9.747 1.00 0.00 C ATOM 191 CZ TYR A 14 2.985 -3.043 9.770 1.00 0.00 C ATOM 192 OH TYR A 14 2.364 -3.709 10.808 1.00 0.00 O ATOM 0 H TYR A 14 6.129 -0.598 4.367 1.00 0.00 H new ATOM 0 HA TYR A 14 4.274 -2.575 5.248 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.998 -1.116 6.570 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.742 0.105 6.602 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.693 -3.653 6.890 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.649 0.114 8.676 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.581 -4.848 8.755 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.534 -1.082 10.542 1.00 0.00 H new ATOM 0 HH TYR A 14 1.993 -3.058 11.439 1.00 0.00 H new ATOM 202 N GLN A 15 2.968 0.425 4.846 1.00 0.00 N ATOM 203 CA GLN A 15 1.673 1.092 4.567 1.00 0.00 C ATOM 204 C GLN A 15 1.036 0.438 3.337 1.00 0.00 C ATOM 205 O GLN A 15 -0.172 0.410 3.198 1.00 0.00 O ATOM 206 CB GLN A 15 1.900 2.588 4.322 1.00 0.00 C ATOM 207 CG GLN A 15 2.138 3.290 5.661 1.00 0.00 C ATOM 208 CD GLN A 15 2.475 4.761 5.415 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.408 5.072 4.700 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.752 5.686 5.984 1.00 0.00 N ATOM 0 H GLN A 15 3.763 1.050 4.977 1.00 0.00 H new ATOM 0 HA GLN A 15 1.005 0.982 5.422 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.757 2.735 3.664 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.035 3.021 3.820 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.250 3.210 6.288 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.953 2.804 6.198 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.969 5.425 6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.969 6.670 5.829 1.00 0.00 H new ATOM 219 N LEU A 16 1.829 -0.123 2.453 1.00 0.00 N ATOM 220 CA LEU A 16 1.237 -0.790 1.266 1.00 0.00 C ATOM 221 C LEU A 16 0.806 -2.198 1.649 1.00 0.00 C ATOM 222 O LEU A 16 -0.120 -2.751 1.090 1.00 0.00 O ATOM 223 CB LEU A 16 2.253 -0.841 0.123 1.00 0.00 C ATOM 224 CG LEU A 16 1.590 -0.673 -1.252 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.322 -2.061 -1.816 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.269 0.101 -1.169 1.00 0.00 C ATOM 0 H LEU A 16 2.847 -0.144 2.507 1.00 0.00 H new ATOM 0 HA LEU A 16 0.370 -0.223 0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.996 -0.056 0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.785 -1.792 0.154 1.00 0.00 H new ATOM 0 HG LEU A 16 2.261 -0.101 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.850 -1.971 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.263 -2.601 -1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.660 -2.606 -1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.162 0.194 -2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.426 -0.434 -0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.454 1.094 -0.760 1.00 0.00 H new ATOM 238 N GLU A 17 1.448 -2.771 2.625 1.00 0.00 N ATOM 239 CA GLU A 17 1.048 -4.127 3.070 1.00 0.00 C ATOM 240 C GLU A 17 -0.260 -4.010 3.845 1.00 0.00 C ATOM 241 O GLU A 17 -0.839 -4.993 4.264 1.00 0.00 O ATOM 242 CB GLU A 17 2.140 -4.717 3.963 1.00 0.00 C ATOM 243 CG GLU A 17 1.684 -6.073 4.505 1.00 0.00 C ATOM 244 CD GLU A 17 2.819 -6.707 5.310 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.286 -6.070 6.241 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.204 -7.817 4.983 1.00 0.00 O ATOM 0 H GLU A 17 2.231 -2.358 3.132 1.00 0.00 H new ATOM 0 HA GLU A 17 0.911 -4.784 2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.064 -4.833 3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.355 -4.038 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.803 -5.948 5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.397 -6.728 3.682 1.00 0.00 H new ATOM 253 N ASN A 18 -0.746 -2.807 4.020 1.00 0.00 N ATOM 254 CA ASN A 18 -2.033 -2.629 4.745 1.00 0.00 C ATOM 255 C ASN A 18 -3.177 -2.716 3.732 1.00 0.00 C ATOM 256 O ASN A 18 -4.293 -2.319 4.002 1.00 0.00 O ATOM 257 CB ASN A 18 -2.054 -1.263 5.435 1.00 0.00 C ATOM 258 CG ASN A 18 -1.905 -1.452 6.946 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.870 -1.713 7.636 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.726 -1.330 7.494 1.00 0.00 N ATOM 0 H ASN A 18 -0.307 -1.946 3.693 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.146 -3.405 5.502 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.245 -0.639 5.054 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.987 -0.746 5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.616 -1.454 8.500 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.085 -1.111 6.916 1.00 0.00 H new ATOM 267 N TYR A 19 -2.901 -3.231 2.562 1.00 0.00 N ATOM 268 CA TYR A 19 -3.957 -3.348 1.521 1.00 0.00 C ATOM 269 C TYR A 19 -3.989 -4.780 0.982 1.00 0.00 C ATOM 270 O TYR A 19 -4.334 -5.015 -0.158 1.00 0.00 O ATOM 271 CB TYR A 19 -3.656 -2.372 0.386 1.00 0.00 C ATOM 272 CG TYR A 19 -4.172 -1.003 0.765 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.486 -0.638 0.447 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.334 -0.100 1.434 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.964 0.632 0.799 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.813 1.169 1.786 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.128 1.535 1.467 1.00 0.00 C ATOM 278 OH TYR A 19 -5.600 2.786 1.812 1.00 0.00 O ATOM 0 H TYR A 19 -1.982 -3.577 2.284 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.928 -3.109 1.955 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.583 -2.331 0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.128 -2.710 -0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.131 -1.334 -0.069 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.320 -0.382 1.678 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.978 0.914 0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.169 1.865 2.303 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.894 3.287 2.270 1.00 0.00 H new ATOM 288 N CYS A 20 -3.636 -5.741 1.796 1.00 0.00 N ATOM 289 CA CYS A 20 -3.652 -7.155 1.328 1.00 0.00 C ATOM 290 C CYS A 20 -4.839 -7.889 1.953 1.00 0.00 C ATOM 291 O CYS A 20 -5.197 -7.651 3.090 1.00 0.00 O ATOM 292 CB CYS A 20 -2.355 -7.852 1.744 1.00 0.00 C ATOM 293 SG CYS A 20 -0.947 -6.758 1.441 1.00 0.00 S ATOM 0 H CYS A 20 -3.338 -5.606 2.762 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.742 -7.170 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.398 -8.120 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.234 -8.779 1.184 1.00 0.00 H new ATOM 298 N ASN A 21 -5.450 -8.785 1.224 1.00 0.00 N ATOM 299 CA ASN A 21 -6.607 -9.535 1.788 1.00 0.00 C ATOM 300 C ASN A 21 -6.114 -10.481 2.884 1.00 0.00 C ATOM 301 O ASN A 21 -5.061 -11.070 2.699 1.00 0.00 O ATOM 302 CB ASN A 21 -7.279 -10.348 0.679 1.00 0.00 C ATOM 303 CG ASN A 21 -8.661 -9.764 0.382 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.554 -9.837 1.203 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.878 -9.185 -0.767 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.797 -10.602 3.887 1.00 0.00 O ATOM 0 H ASN A 21 -5.198 -9.028 0.266 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.325 -8.831 2.209 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.665 -10.332 -0.221 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.371 -11.391 0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.797 -8.794 -0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.129 -9.123 -1.457 1.00 0.00 H new ATOM 366 N GLN B 4 8.564 4.312 -1.951 1.00 0.00 N ATOM 367 CA GLN B 4 8.288 4.564 -3.392 1.00 0.00 C ATOM 368 C GLN B 4 6.901 5.197 -3.567 1.00 0.00 C ATOM 369 O GLN B 4 6.011 5.014 -2.756 1.00 0.00 O ATOM 370 CB GLN B 4 8.339 3.241 -4.156 1.00 0.00 C ATOM 371 CG GLN B 4 8.297 3.519 -5.659 1.00 0.00 C ATOM 372 CD GLN B 4 9.662 4.031 -6.121 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.840 5.212 -6.336 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.641 3.183 -6.286 1.00 0.00 N ATOM 0 HA GLN B 4 9.042 5.249 -3.782 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.248 2.696 -3.901 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.498 2.610 -3.868 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.035 2.610 -6.201 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.526 4.256 -5.882 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.492 2.190 -6.105 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.555 3.513 -6.595 1.00 0.00 H new ATOM 383 N HIS B 5 6.711 5.925 -4.636 1.00 0.00 N ATOM 384 CA HIS B 5 5.384 6.557 -4.900 1.00 0.00 C ATOM 385 C HIS B 5 4.701 5.789 -6.037 1.00 0.00 C ATOM 386 O HIS B 5 5.326 5.467 -7.028 1.00 0.00 O ATOM 387 CB HIS B 5 5.590 8.015 -5.311 1.00 0.00 C ATOM 388 CG HIS B 5 6.518 8.074 -6.492 1.00 0.00 C ATOM 389 ND1 HIS B 5 6.054 7.920 -7.782 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.870 8.267 -6.565 1.00 0.00 C ATOM 391 CE1 HIS B 5 7.120 8.023 -8.589 1.00 0.00 C ATOM 392 NE2 HIS B 5 8.253 8.235 -7.888 1.00 0.00 N ATOM 0 H HIS B 5 7.423 6.110 -5.342 1.00 0.00 H new ATOM 0 HA HIS B 5 4.764 6.525 -4.004 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.633 8.472 -5.563 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.006 8.584 -4.479 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.529 8.420 -5.723 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.077 7.946 -9.665 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.196 8.348 -8.260 1.00 0.00 H new ATOM 400 N LEU B 6 3.433 5.480 -5.915 1.00 0.00 N ATOM 401 CA LEU B 6 2.761 4.716 -7.011 1.00 0.00 C ATOM 402 C LEU B 6 1.277 5.111 -7.136 1.00 0.00 C ATOM 403 O LEU B 6 0.595 5.298 -6.149 1.00 0.00 O ATOM 404 CB LEU B 6 2.865 3.218 -6.721 1.00 0.00 C ATOM 405 CG LEU B 6 4.248 2.888 -6.199 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.287 3.265 -4.740 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.514 1.388 -6.352 1.00 0.00 C ATOM 0 H LEU B 6 2.843 5.719 -5.118 1.00 0.00 H new ATOM 0 HA LEU B 6 3.259 4.953 -7.951 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.112 2.927 -5.989 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.664 2.648 -7.628 1.00 0.00 H new ATOM 0 HG LEU B 6 5.009 3.434 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.272 3.039 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.086 4.331 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.531 2.697 -4.197 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.510 1.155 -5.975 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.771 0.827 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.451 1.113 -7.405 1.00 0.00 H new ATOM 419 N CYS B 7 0.771 5.243 -8.348 1.00 0.00 N ATOM 420 CA CYS B 7 -0.666 5.626 -8.518 1.00 0.00 C ATOM 421 C CYS B 7 -1.446 4.551 -9.299 1.00 0.00 C ATOM 422 O CYS B 7 -2.153 3.755 -8.721 1.00 0.00 O ATOM 423 CB CYS B 7 -0.760 6.957 -9.264 1.00 0.00 C ATOM 424 SG CYS B 7 -1.887 8.043 -8.366 1.00 0.00 S ATOM 0 H CYS B 7 1.290 5.102 -9.215 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.108 5.719 -7.526 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.225 7.417 -9.343 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.119 6.796 -10.280 1.00 0.00 H new ATOM 429 N GLY B 8 -1.352 4.535 -10.607 1.00 0.00 N ATOM 430 CA GLY B 8 -2.119 3.524 -11.411 1.00 0.00 C ATOM 431 C GLY B 8 -1.607 2.109 -11.123 1.00 0.00 C ATOM 432 O GLY B 8 -1.484 1.705 -9.981 1.00 0.00 O ATOM 0 H GLY B 8 -0.779 5.177 -11.155 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.180 3.589 -11.171 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.019 3.744 -12.474 1.00 0.00 H new ATOM 436 N SER B 9 -1.297 1.349 -12.149 1.00 0.00 N ATOM 437 CA SER B 9 -0.775 -0.031 -11.914 1.00 0.00 C ATOM 438 C SER B 9 0.277 0.066 -10.817 1.00 0.00 C ATOM 439 O SER B 9 0.482 -0.844 -10.039 1.00 0.00 O ATOM 440 CB SER B 9 -0.140 -0.570 -13.197 1.00 0.00 C ATOM 441 OG SER B 9 -0.572 0.215 -14.301 1.00 0.00 O ATOM 0 H SER B 9 -1.383 1.623 -13.128 1.00 0.00 H new ATOM 0 HA SER B 9 -1.579 -0.706 -11.621 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.947 -0.541 -13.119 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.421 -1.613 -13.345 1.00 0.00 H new ATOM 0 HG SER B 9 -0.029 1.029 -14.356 1.00 0.00 H new ATOM 447 N ASP B 10 0.917 1.200 -10.741 1.00 0.00 N ATOM 448 CA ASP B 10 1.931 1.423 -9.686 1.00 0.00 C ATOM 449 C ASP B 10 1.297 1.050 -8.338 1.00 0.00 C ATOM 450 O ASP B 10 1.942 0.482 -7.479 1.00 0.00 O ATOM 451 CB ASP B 10 2.358 2.896 -9.740 1.00 0.00 C ATOM 452 CG ASP B 10 3.878 2.991 -9.586 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.510 1.952 -9.477 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.385 4.101 -9.579 1.00 0.00 O ATOM 0 H ASP B 10 0.775 1.987 -11.374 1.00 0.00 H new ATOM 0 HA ASP B 10 2.820 0.809 -9.827 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.049 3.341 -10.686 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.865 3.458 -8.947 1.00 0.00 H new ATOM 459 N LEU B 11 0.022 1.308 -8.165 1.00 0.00 N ATOM 460 CA LEU B 11 -0.651 0.898 -6.899 1.00 0.00 C ATOM 461 C LEU B 11 -0.765 -0.619 -6.960 1.00 0.00 C ATOM 462 O LEU B 11 -0.310 -1.341 -6.096 1.00 0.00 O ATOM 463 CB LEU B 11 -2.091 1.449 -6.855 1.00 0.00 C ATOM 464 CG LEU B 11 -2.358 2.376 -5.656 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.405 2.098 -4.491 1.00 0.00 C ATOM 466 CD2 LEU B 11 -2.223 3.825 -6.119 1.00 0.00 C ATOM 0 H LEU B 11 -0.575 1.782 -8.843 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.093 1.263 -6.037 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.291 1.994 -7.777 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.790 0.614 -6.821 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.367 2.188 -5.290 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.630 2.775 -3.667 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.529 1.068 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.377 2.253 -4.817 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.410 4.494 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.216 3.993 -6.500 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.947 4.024 -6.909 1.00 0.00 H new ATOM 491 N GLU B 13 0.848 -2.577 -8.360 1.00 0.00 N ATOM 492 CA GLU B 13 2.187 -3.224 -8.278 1.00 0.00 C ATOM 493 C GLU B 13 2.627 -3.363 -6.828 1.00 0.00 C ATOM 494 O GLU B 13 2.892 -4.448 -6.363 1.00 0.00 O ATOM 495 CB GLU B 13 3.227 -2.389 -9.012 1.00 0.00 C ATOM 496 CG GLU B 13 3.516 -3.008 -10.381 1.00 0.00 C ATOM 497 CD GLU B 13 4.943 -2.666 -10.809 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.804 -2.613 -9.945 1.00 0.00 O ATOM 499 OE2 GLU B 13 5.153 -2.461 -11.993 1.00 0.00 O ATOM 0 HA GLU B 13 2.106 -4.209 -8.737 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.867 -1.367 -9.133 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.144 -2.336 -8.426 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.389 -4.090 -10.336 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.805 -2.634 -11.118 1.00 0.00 H new ATOM 506 N ALA B 14 2.718 -2.279 -6.104 1.00 0.00 N ATOM 507 CA ALA B 14 3.150 -2.394 -4.686 1.00 0.00 C ATOM 508 C ALA B 14 2.334 -3.511 -4.056 1.00 0.00 C ATOM 509 O ALA B 14 2.851 -4.383 -3.388 1.00 0.00 O ATOM 510 CB ALA B 14 2.903 -1.073 -3.958 1.00 0.00 C ATOM 0 H ALA B 14 2.515 -1.334 -6.429 1.00 0.00 H new ATOM 0 HA ALA B 14 4.215 -2.617 -4.618 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.222 -1.165 -2.920 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.470 -0.279 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.840 -0.832 -3.991 1.00 0.00 H new ATOM 516 N LEU B 15 1.059 -3.507 -4.309 1.00 0.00 N ATOM 517 CA LEU B 15 0.192 -4.591 -3.774 1.00 0.00 C ATOM 518 C LEU B 15 0.657 -5.911 -4.396 1.00 0.00 C ATOM 519 O LEU B 15 0.633 -6.954 -3.774 1.00 0.00 O ATOM 520 CB LEU B 15 -1.270 -4.366 -4.193 1.00 0.00 C ATOM 521 CG LEU B 15 -1.772 -2.950 -3.828 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.287 -2.917 -3.964 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.407 -2.550 -2.396 1.00 0.00 C ATOM 0 H LEU B 15 0.578 -2.799 -4.864 1.00 0.00 H new ATOM 0 HA LEU B 15 0.260 -4.605 -2.686 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.365 -4.517 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.903 -5.110 -3.709 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.291 -2.246 -4.507 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.654 -1.923 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.565 -3.154 -4.991 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.729 -3.651 -3.290 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.783 -1.548 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.855 -3.255 -1.696 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.323 -2.562 -2.280 1.00 0.00 H new ATOM 535 N TYR B 16 1.067 -5.860 -5.638 1.00 0.00 N ATOM 536 CA TYR B 16 1.524 -7.091 -6.346 1.00 0.00 C ATOM 537 C TYR B 16 2.965 -7.426 -5.960 1.00 0.00 C ATOM 538 O TYR B 16 3.422 -8.534 -6.157 1.00 0.00 O ATOM 539 CB TYR B 16 1.480 -6.838 -7.852 1.00 0.00 C ATOM 540 CG TYR B 16 0.356 -7.613 -8.489 1.00 0.00 C ATOM 541 CD1 TYR B 16 0.329 -9.012 -8.413 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.657 -6.929 -9.173 1.00 0.00 C ATOM 543 CE1 TYR B 16 -0.712 -9.725 -9.022 1.00 0.00 C ATOM 544 CE2 TYR B 16 -1.699 -7.641 -9.780 1.00 0.00 C ATOM 545 CZ TYR B 16 -1.726 -9.040 -9.704 1.00 0.00 C ATOM 546 OH TYR B 16 -2.750 -9.743 -10.305 1.00 0.00 O ATOM 0 H TYR B 16 1.104 -5.007 -6.197 1.00 0.00 H new ATOM 0 HA TYR B 16 0.872 -7.919 -6.068 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.348 -5.773 -8.043 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.429 -7.128 -8.302 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.110 -9.540 -7.886 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.634 -5.851 -9.232 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.733 -10.803 -8.966 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.481 -7.113 -10.306 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.370 -9.116 -10.734 1.00 0.00 H new ATOM 556 N LEU B 17 3.697 -6.481 -5.436 1.00 0.00 N ATOM 557 CA LEU B 17 5.110 -6.770 -5.075 1.00 0.00 C ATOM 558 C LEU B 17 5.229 -6.929 -3.569 1.00 0.00 C ATOM 559 O LEU B 17 6.195 -7.469 -3.066 1.00 0.00 O ATOM 560 CB LEU B 17 5.997 -5.620 -5.531 1.00 0.00 C ATOM 561 CG LEU B 17 6.746 -6.045 -6.793 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.725 -7.172 -6.455 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.742 -6.542 -7.837 1.00 0.00 C ATOM 0 H LEU B 17 3.380 -5.531 -5.244 1.00 0.00 H new ATOM 0 HA LEU B 17 5.425 -7.691 -5.565 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.394 -4.734 -5.731 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.703 -5.354 -4.745 1.00 0.00 H new ATOM 0 HG LEU B 17 7.297 -5.193 -7.190 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.258 -7.474 -7.357 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.440 -6.822 -5.711 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.175 -8.025 -6.057 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.275 -6.846 -8.738 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.192 -7.393 -7.436 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.044 -5.741 -8.081 1.00 0.00 H new ATOM 575 N VAL B 18 4.261 -6.462 -2.841 1.00 0.00 N ATOM 576 CA VAL B 18 4.336 -6.589 -1.371 1.00 0.00 C ATOM 577 C VAL B 18 3.600 -7.856 -0.930 1.00 0.00 C ATOM 578 O VAL B 18 4.112 -8.649 -0.166 1.00 0.00 O ATOM 579 CB VAL B 18 3.677 -5.379 -0.732 1.00 0.00 C ATOM 580 CG1 VAL B 18 3.610 -5.604 0.774 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.502 -4.122 -1.012 1.00 0.00 C ATOM 0 H VAL B 18 3.426 -6.000 -3.200 1.00 0.00 H new ATOM 0 HA VAL B 18 5.380 -6.648 -1.062 1.00 0.00 H new ATOM 0 HB VAL B 18 2.677 -5.247 -1.145 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.139 -4.744 1.250 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.025 -6.500 0.982 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.618 -5.730 1.168 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.021 -3.260 -0.549 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.503 -4.244 -0.598 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.571 -3.964 -2.088 1.00 0.00 H new ATOM 591 N CYS B 19 2.399 -8.046 -1.401 1.00 0.00 N ATOM 592 CA CYS B 19 1.627 -9.256 -1.006 1.00 0.00 C ATOM 593 C CYS B 19 1.356 -10.115 -2.245 1.00 0.00 C ATOM 594 O CYS B 19 2.012 -11.112 -2.475 1.00 0.00 O ATOM 595 CB CYS B 19 0.299 -8.820 -0.386 1.00 0.00 C ATOM 596 SG CYS B 19 0.611 -8.024 1.210 1.00 0.00 S ATOM 0 H CYS B 19 1.919 -7.415 -2.043 1.00 0.00 H new ATOM 0 HA CYS B 19 2.197 -9.838 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.217 -8.130 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.353 -9.683 -0.253 1.00 0.00 H new ATOM 601 N GLY B 20 0.400 -9.732 -3.045 1.00 0.00 N ATOM 602 CA GLY B 20 0.089 -10.518 -4.273 1.00 0.00 C ATOM 603 C GLY B 20 -0.455 -11.901 -3.896 1.00 0.00 C ATOM 604 O GLY B 20 -1.571 -12.249 -4.226 1.00 0.00 O ATOM 0 H GLY B 20 -0.181 -8.906 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.643 -9.984 -4.879 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.987 -10.626 -4.881 1.00 0.00 H new ATOM 608 N GLU B 21 0.326 -12.695 -3.215 1.00 0.00 N ATOM 609 CA GLU B 21 -0.151 -14.059 -2.832 1.00 0.00 C ATOM 610 C GLU B 21 -1.149 -13.963 -1.677 1.00 0.00 C ATOM 611 O GLU B 21 -1.754 -14.943 -1.289 1.00 0.00 O ATOM 612 CB GLU B 21 1.028 -14.949 -2.410 1.00 0.00 C ATOM 613 CG GLU B 21 2.344 -14.411 -2.985 1.00 0.00 C ATOM 614 CD GLU B 21 2.171 -14.129 -4.479 1.00 0.00 C ATOM 615 OE1 GLU B 21 1.417 -14.848 -5.113 1.00 0.00 O ATOM 616 OE2 GLU B 21 2.797 -13.201 -4.963 1.00 0.00 O ATOM 0 H GLU B 21 1.270 -12.462 -2.907 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.638 -14.503 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.089 -14.989 -1.322 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.863 -15.969 -2.757 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.635 -13.499 -2.463 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.144 -15.136 -2.831 1.00 0.00 H new ATOM 623 N ARG B 22 -1.331 -12.799 -1.121 1.00 0.00 N ATOM 624 CA ARG B 22 -2.296 -12.665 0.006 1.00 0.00 C ATOM 625 C ARG B 22 -3.581 -12.011 -0.502 1.00 0.00 C ATOM 626 O ARG B 22 -4.601 -12.033 0.156 1.00 0.00 O ATOM 627 CB ARG B 22 -1.682 -11.805 1.112 1.00 0.00 C ATOM 628 CG ARG B 22 -1.043 -12.713 2.166 1.00 0.00 C ATOM 629 CD ARG B 22 -1.847 -12.635 3.464 1.00 0.00 C ATOM 630 NE ARG B 22 -2.884 -13.704 3.473 1.00 0.00 N ATOM 631 CZ ARG B 22 -2.560 -14.925 3.799 1.00 0.00 C ATOM 632 NH1 ARG B 22 -1.770 -15.142 4.815 1.00 0.00 N ATOM 633 NH2 ARG B 22 -3.024 -15.930 3.108 1.00 0.00 N ATOM 0 H ARG B 22 -0.857 -11.939 -1.395 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.525 -13.652 0.407 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.933 -11.133 0.692 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.449 -11.181 1.570 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.014 -13.741 1.806 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.012 -12.409 2.346 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.184 -12.750 4.322 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.318 -11.656 3.554 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.848 -13.481 3.224 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.406 -14.357 5.355 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.517 -16.097 5.069 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.640 -15.761 2.313 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.771 -16.885 3.363 1.00 0.00 H new ATOM 647 N GLY B 23 -3.543 -11.436 -1.673 1.00 0.00 N ATOM 648 CA GLY B 23 -4.768 -10.791 -2.222 1.00 0.00 C ATOM 649 C GLY B 23 -4.728 -9.283 -1.957 1.00 0.00 C ATOM 650 O GLY B 23 -4.328 -8.849 -0.898 1.00 0.00 O ATOM 0 H GLY B 23 -2.719 -11.385 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.839 -10.979 -3.293 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.655 -11.226 -1.763 1.00 0.00 H new ATOM 654 N PHE B 24 -5.160 -8.476 -2.894 1.00 0.00 N ATOM 655 CA PHE B 24 -5.160 -7.005 -2.643 1.00 0.00 C ATOM 656 C PHE B 24 -6.388 -6.382 -3.310 1.00 0.00 C ATOM 657 O PHE B 24 -6.670 -6.625 -4.467 1.00 0.00 O ATOM 658 CB PHE B 24 -3.882 -6.345 -3.184 1.00 0.00 C ATOM 659 CG PHE B 24 -3.775 -6.484 -4.695 1.00 0.00 C ATOM 660 CD1 PHE B 24 -4.549 -5.663 -5.534 1.00 0.00 C ATOM 661 CD2 PHE B 24 -2.893 -7.420 -5.262 1.00 0.00 C ATOM 662 CE1 PHE B 24 -4.442 -5.781 -6.924 1.00 0.00 C ATOM 663 CE2 PHE B 24 -2.790 -7.534 -6.655 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.566 -6.714 -7.484 1.00 0.00 C ATOM 0 H PHE B 24 -5.507 -8.767 -3.808 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.193 -6.837 -1.566 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.875 -5.289 -2.914 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.010 -6.800 -2.714 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.227 -4.940 -5.105 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.294 -8.052 -4.623 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.038 -5.149 -7.566 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.112 -8.254 -7.089 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.487 -6.803 -8.557 1.00 0.00 H new ATOM 674 N PHE B 25 -7.129 -5.588 -2.583 1.00 0.00 N ATOM 675 CA PHE B 25 -8.346 -4.958 -3.171 1.00 0.00 C ATOM 676 C PHE B 25 -8.045 -3.513 -3.574 1.00 0.00 C ATOM 677 O PHE B 25 -7.513 -2.739 -2.806 1.00 0.00 O ATOM 678 CB PHE B 25 -9.485 -4.973 -2.145 1.00 0.00 C ATOM 679 CG PHE B 25 -8.928 -4.767 -0.756 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.697 -3.469 -0.278 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.643 -5.873 0.055 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.183 -3.279 1.011 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.128 -5.683 1.345 1.00 0.00 C ATOM 684 CZ PHE B 25 -7.898 -4.386 1.822 1.00 0.00 C ATOM 0 H PHE B 25 -6.944 -5.349 -1.609 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.644 -5.523 -4.054 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.206 -4.189 -2.377 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.019 -5.922 -2.195 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.915 -2.616 -0.904 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.820 -6.873 -0.314 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.006 -2.279 1.380 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.909 -6.536 1.970 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.501 -4.239 2.815 1.00 0.00 H new ATOM 694 N TYR B 26 -8.388 -3.150 -4.779 1.00 0.00 N ATOM 695 CA TYR B 26 -8.134 -1.759 -5.248 1.00 0.00 C ATOM 696 C TYR B 26 -9.460 -1.121 -5.681 1.00 0.00 C ATOM 697 O TYR B 26 -9.906 -1.296 -6.797 1.00 0.00 O ATOM 698 CB TYR B 26 -7.166 -1.802 -6.436 1.00 0.00 C ATOM 699 CG TYR B 26 -7.179 -0.481 -7.165 1.00 0.00 C ATOM 700 CD1 TYR B 26 -6.394 0.585 -6.707 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.979 -0.325 -8.303 1.00 0.00 C ATOM 702 CE1 TYR B 26 -6.408 1.809 -7.391 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.995 0.898 -8.988 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.210 1.966 -8.531 1.00 0.00 C ATOM 705 OH TYR B 26 -7.224 3.171 -9.204 1.00 0.00 O ATOM 0 H TYR B 26 -8.836 -3.761 -5.462 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.697 -1.168 -4.444 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.158 -2.023 -6.085 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.449 -2.605 -7.117 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.779 0.464 -5.828 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.585 -1.148 -8.654 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.801 2.631 -7.040 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.611 1.017 -9.867 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.831 3.110 -9.971 1.00 0.00 H new ATOM 715 N THR B 27 -10.096 -0.386 -4.806 1.00 0.00 N ATOM 716 CA THR B 27 -11.394 0.253 -5.174 1.00 0.00 C ATOM 717 C THR B 27 -11.134 1.630 -5.789 1.00 0.00 C ATOM 718 O THR B 27 -10.833 2.583 -5.098 1.00 0.00 O ATOM 719 CB THR B 27 -12.263 0.412 -3.923 1.00 0.00 C ATOM 720 OG1 THR B 27 -12.033 -0.682 -3.047 1.00 0.00 O ATOM 721 CG2 THR B 27 -13.738 0.442 -4.327 1.00 0.00 C ATOM 0 H THR B 27 -9.774 -0.201 -3.856 1.00 0.00 H new ATOM 0 HA THR B 27 -11.911 -0.377 -5.898 1.00 0.00 H new ATOM 0 HB THR B 27 -12.007 1.343 -3.417 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.587 -0.581 -2.245 1.00 0.00 H new ATOM 0 HG21 THR B 27 -14.357 0.555 -3.437 1.00 0.00 H new ATOM 0 HG22 THR B 27 -13.914 1.281 -5.000 1.00 0.00 H new ATOM 0 HG23 THR B 27 -13.996 -0.489 -4.832 1.00 0.00 H new