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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -46:sc= 0.14 USER MOD Single : A 9 SER OG : rot -121:sc= -5.01! 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= -0.841 K(o=-0.84,f=-2) USER MOD Single : A 18 ASN : amide:sc= -0.461 K(o=-0.46,f=-2.6!) USER MOD Single : A 19 TYR OH : rot 172:sc= -1.6! USER MOD Single : B 4 GLN : amide:sc= 0.177 X(o=0.18,f=-0.16) USER MOD Single : B 5 HIS : no HD1:sc= -0.624 K(o=-0.62,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0 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= 0.0272 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.645 4.268 0.916 1.00 0.00 N ATOM 11 CA ILE A 2 -4.332 3.737 0.456 1.00 0.00 C ATOM 12 C ILE A 2 -3.977 4.352 -0.896 1.00 0.00 C ATOM 13 O ILE A 2 -2.830 4.622 -1.184 1.00 0.00 O ATOM 14 CB ILE A 2 -4.417 2.219 0.311 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.045 1.668 -0.088 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.440 1.872 -0.768 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.187 0.208 -0.522 1.00 0.00 C ATOM 0 HA ILE A 2 -3.565 3.992 1.187 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.723 1.777 1.259 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.626 2.261 -0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.353 1.743 0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.503 0.789 -0.874 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.416 2.267 -0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.132 2.312 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.210 -0.184 -0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.588 -0.380 0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.864 0.146 -1.374 1.00 0.00 H new ATOM 29 N VAL A 3 -4.955 4.567 -1.731 1.00 0.00 N ATOM 30 CA VAL A 3 -4.681 5.158 -3.070 1.00 0.00 C ATOM 31 C VAL A 3 -4.521 6.673 -2.945 1.00 0.00 C ATOM 32 O VAL A 3 -3.828 7.300 -3.721 1.00 0.00 O ATOM 33 CB VAL A 3 -5.850 4.849 -4.004 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.619 5.528 -5.354 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.951 3.336 -4.201 1.00 0.00 C ATOM 0 H VAL A 3 -5.935 4.358 -1.543 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.762 4.731 -3.472 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.776 5.223 -3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.453 5.307 -6.020 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.544 6.606 -5.211 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.694 5.156 -5.795 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.784 3.111 -4.867 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.025 2.964 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.116 2.854 -3.237 1.00 0.00 H new ATOM 45 N GLU A 4 -5.161 7.267 -1.980 1.00 0.00 N ATOM 46 CA GLU A 4 -5.052 8.743 -1.809 1.00 0.00 C ATOM 47 C GLU A 4 -3.599 9.128 -1.510 1.00 0.00 C ATOM 48 O GLU A 4 -2.842 9.474 -2.394 1.00 0.00 O ATOM 49 CB GLU A 4 -5.943 9.185 -0.647 1.00 0.00 C ATOM 50 CG GLU A 4 -7.366 9.425 -1.155 1.00 0.00 C ATOM 51 CD GLU A 4 -7.830 8.213 -1.966 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.350 8.049 -3.075 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.658 7.472 -1.464 1.00 0.00 O ATOM 0 H GLU A 4 -5.757 6.795 -1.300 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.372 9.236 -2.727 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.948 8.422 0.132 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.548 10.096 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.040 9.593 -0.315 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.396 10.323 -1.773 1.00 0.00 H new ATOM 60 N GLN A 5 -3.211 9.079 -0.264 1.00 0.00 N ATOM 61 CA GLN A 5 -1.814 9.452 0.111 1.00 0.00 C ATOM 62 C GLN A 5 -0.802 8.804 -0.841 1.00 0.00 C ATOM 63 O GLN A 5 0.320 9.256 -0.959 1.00 0.00 O ATOM 64 CB GLN A 5 -1.534 8.985 1.541 1.00 0.00 C ATOM 65 CG GLN A 5 -2.655 9.467 2.465 1.00 0.00 C ATOM 66 CD GLN A 5 -2.060 9.907 3.804 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.869 9.101 4.691 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.760 11.165 3.988 1.00 0.00 N ATOM 0 H GLN A 5 -3.804 8.795 0.516 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.712 10.535 0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.465 7.898 1.573 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.575 9.376 1.881 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.190 10.297 2.003 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.380 8.668 2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.921 11.842 3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.365 11.470 4.877 1.00 0.00 H new ATOM 77 N CYS A 6 -1.174 7.751 -1.519 1.00 0.00 N ATOM 78 CA CYS A 6 -0.216 7.094 -2.450 1.00 0.00 C ATOM 79 C CYS A 6 -0.347 7.715 -3.837 1.00 0.00 C ATOM 80 O CYS A 6 0.625 8.122 -4.443 1.00 0.00 O ATOM 81 CB CYS A 6 -0.535 5.602 -2.539 1.00 0.00 C ATOM 82 SG CYS A 6 0.060 4.757 -1.053 1.00 0.00 S ATOM 0 H CYS A 6 -2.097 7.320 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 6 0.800 7.232 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.610 5.456 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.066 5.173 -3.425 1.00 0.00 H new ATOM 87 N CYS A 7 -1.542 7.781 -4.350 1.00 0.00 N ATOM 88 CA CYS A 7 -1.736 8.362 -5.703 1.00 0.00 C ATOM 89 C CYS A 7 -1.810 9.888 -5.608 1.00 0.00 C ATOM 90 O CYS A 7 -1.126 10.595 -6.321 1.00 0.00 O ATOM 91 CB CYS A 7 -3.031 7.816 -6.307 1.00 0.00 C ATOM 92 SG CYS A 7 -3.277 8.529 -7.952 1.00 0.00 S ATOM 0 H CYS A 7 -2.393 7.457 -3.890 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.895 8.088 -6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.984 6.729 -6.373 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.876 8.060 -5.663 1.00 0.00 H new ATOM 97 N THR A 8 -2.632 10.405 -4.736 1.00 0.00 N ATOM 98 CA THR A 8 -2.739 11.886 -4.608 1.00 0.00 C ATOM 99 C THR A 8 -1.578 12.415 -3.759 1.00 0.00 C ATOM 100 O THR A 8 -1.520 13.582 -3.430 1.00 0.00 O ATOM 101 CB THR A 8 -4.076 12.249 -3.949 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.355 13.623 -4.179 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.009 11.986 -2.442 1.00 0.00 C ATOM 0 H THR A 8 -3.232 9.869 -4.109 1.00 0.00 H new ATOM 0 HA THR A 8 -2.693 12.340 -5.598 1.00 0.00 H new ATOM 0 HB THR A 8 -4.866 11.635 -4.381 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.553 14.155 -3.994 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.963 12.247 -1.984 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.799 10.931 -2.266 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.217 12.592 -2.002 1.00 0.00 H new ATOM 111 N SER A 9 -0.654 11.563 -3.403 1.00 0.00 N ATOM 112 CA SER A 9 0.501 12.017 -2.578 1.00 0.00 C ATOM 113 C SER A 9 1.548 10.904 -2.508 1.00 0.00 C ATOM 114 O SER A 9 1.656 10.084 -3.400 1.00 0.00 O ATOM 115 CB SER A 9 0.017 12.350 -1.165 1.00 0.00 C ATOM 116 OG SER A 9 -1.404 12.402 -1.155 1.00 0.00 O ATOM 0 H SER A 9 -0.650 10.573 -3.648 1.00 0.00 H new ATOM 0 HA SER A 9 0.944 12.904 -3.030 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.370 11.597 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.430 13.306 -0.843 1.00 0.00 H new ATOM 0 HG SER A 9 -1.697 13.289 -0.860 1.00 0.00 H new ATOM 122 N ILE A 10 2.318 10.866 -1.456 1.00 0.00 N ATOM 123 CA ILE A 10 3.357 9.805 -1.327 1.00 0.00 C ATOM 124 C ILE A 10 3.073 8.971 -0.078 1.00 0.00 C ATOM 125 O ILE A 10 2.501 9.451 0.881 1.00 0.00 O ATOM 126 CB ILE A 10 4.734 10.457 -1.195 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.067 11.220 -2.484 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.789 9.376 -0.939 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.526 10.240 -3.565 1.00 0.00 C ATOM 0 H ILE A 10 2.273 11.525 -0.679 1.00 0.00 H new ATOM 0 HA ILE A 10 3.338 9.165 -2.209 1.00 0.00 H new ATOM 0 HB ILE A 10 4.728 11.156 -0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.191 11.770 -2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.849 11.954 -2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.771 9.841 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.549 8.845 -0.018 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.799 8.673 -1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.761 10.788 -4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.414 9.710 -3.222 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.731 9.523 -3.767 1.00 0.00 H new ATOM 141 N CYS A 11 3.470 7.728 -0.072 1.00 0.00 N ATOM 142 CA CYS A 11 3.219 6.880 1.128 1.00 0.00 C ATOM 143 C CYS A 11 4.437 5.996 1.405 1.00 0.00 C ATOM 144 O CYS A 11 5.490 6.174 0.829 1.00 0.00 O ATOM 145 CB CYS A 11 1.987 6.001 0.897 1.00 0.00 C ATOM 146 SG CYS A 11 1.952 5.424 -0.815 1.00 0.00 S ATOM 0 H CYS A 11 3.954 7.265 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 11 3.042 7.527 1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.006 5.149 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.081 6.565 1.118 1.00 0.00 H new ATOM 151 N SER A 12 4.304 5.046 2.289 1.00 0.00 N ATOM 152 CA SER A 12 5.456 4.156 2.606 1.00 0.00 C ATOM 153 C SER A 12 5.128 2.723 2.199 1.00 0.00 C ATOM 154 O SER A 12 4.021 2.253 2.378 1.00 0.00 O ATOM 155 CB SER A 12 5.744 4.210 4.106 1.00 0.00 C ATOM 156 OG SER A 12 6.986 3.572 4.370 1.00 0.00 O ATOM 0 H SER A 12 3.447 4.848 2.806 1.00 0.00 H new ATOM 0 HA SER A 12 6.334 4.493 2.055 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.775 5.246 4.445 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.944 3.717 4.659 1.00 0.00 H new ATOM 0 HG SER A 12 7.174 3.607 5.331 1.00 0.00 H new ATOM 162 N LEU A 13 6.082 2.025 1.650 1.00 0.00 N ATOM 163 CA LEU A 13 5.828 0.623 1.229 1.00 0.00 C ATOM 164 C LEU A 13 5.383 -0.196 2.440 1.00 0.00 C ATOM 165 O LEU A 13 4.615 -1.131 2.324 1.00 0.00 O ATOM 166 CB LEU A 13 7.110 0.022 0.649 1.00 0.00 C ATOM 167 CG LEU A 13 6.769 -0.812 -0.585 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.671 0.103 -1.807 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.867 -1.854 -0.815 1.00 0.00 C ATOM 0 H LEU A 13 7.027 2.367 1.475 1.00 0.00 H new ATOM 0 HA LEU A 13 5.046 0.607 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.808 0.816 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.603 -0.600 1.396 1.00 0.00 H new ATOM 0 HG LEU A 13 5.815 -1.316 -0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.428 -0.491 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.890 0.846 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.625 0.607 -1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.625 -2.450 -1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.821 -1.349 -0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.938 -2.506 0.056 1.00 0.00 H new ATOM 181 N TYR A 14 5.860 0.148 3.604 1.00 0.00 N ATOM 182 CA TYR A 14 5.468 -0.605 4.828 1.00 0.00 C ATOM 183 C TYR A 14 3.946 -0.710 4.894 1.00 0.00 C ATOM 184 O TYR A 14 3.391 -1.788 4.984 1.00 0.00 O ATOM 185 CB TYR A 14 5.979 0.137 6.065 1.00 0.00 C ATOM 186 CG TYR A 14 7.044 -0.683 6.754 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.159 -1.132 6.035 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.916 -0.992 8.116 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.146 -1.892 6.676 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.902 -1.752 8.756 1.00 0.00 C ATOM 191 CZ TYR A 14 9.018 -2.202 8.037 1.00 0.00 C ATOM 192 OH TYR A 14 9.990 -2.951 8.669 1.00 0.00 O ATOM 0 H TYR A 14 6.507 0.921 3.761 1.00 0.00 H new ATOM 0 HA TYR A 14 5.901 -1.605 4.796 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.385 1.107 5.776 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.154 0.328 6.751 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.258 -0.892 4.987 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.057 -0.644 8.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.005 -2.239 6.122 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.803 -1.992 9.804 1.00 0.00 H new ATOM 0 HH TYR A 14 9.748 -3.074 9.611 1.00 0.00 H new ATOM 202 N GLN A 15 3.264 0.399 4.844 1.00 0.00 N ATOM 203 CA GLN A 15 1.765 0.341 4.901 1.00 0.00 C ATOM 204 C GLN A 15 1.252 -0.345 3.637 1.00 0.00 C ATOM 205 O GLN A 15 0.160 -0.875 3.606 1.00 0.00 O ATOM 206 CB GLN A 15 1.142 1.751 4.999 1.00 0.00 C ATOM 207 CG GLN A 15 1.489 2.397 6.350 1.00 0.00 C ATOM 208 CD GLN A 15 1.397 1.355 7.468 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.351 0.656 7.744 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.279 1.221 8.128 1.00 0.00 N ATOM 0 H GLN A 15 3.666 1.333 4.767 1.00 0.00 H new ATOM 0 HA GLN A 15 1.477 -0.217 5.792 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.510 2.375 4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.060 1.686 4.887 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.495 2.816 6.314 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.807 3.222 6.554 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.523 1.808 7.897 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.207 0.530 8.875 1.00 0.00 H new ATOM 219 N LEU A 16 2.036 -0.344 2.592 1.00 0.00 N ATOM 220 CA LEU A 16 1.600 -0.993 1.336 1.00 0.00 C ATOM 221 C LEU A 16 1.673 -2.511 1.489 1.00 0.00 C ATOM 222 O LEU A 16 0.800 -3.227 1.041 1.00 0.00 O ATOM 223 CB LEU A 16 2.510 -0.542 0.197 1.00 0.00 C ATOM 224 CG LEU A 16 1.692 -0.479 -1.085 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.675 0.660 -0.986 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.619 -0.240 -2.278 1.00 0.00 C ATOM 0 H LEU A 16 2.962 0.082 2.561 1.00 0.00 H new ATOM 0 HA LEU A 16 0.571 -0.709 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.939 0.435 0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.342 -1.236 0.081 1.00 0.00 H new ATOM 0 HG LEU A 16 1.166 -1.423 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.089 0.705 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.011 0.482 -0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.200 1.605 -0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.029 -0.196 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.151 0.702 -2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.338 -1.056 -2.349 1.00 0.00 H new ATOM 238 N GLU A 17 2.697 -3.016 2.124 1.00 0.00 N ATOM 239 CA GLU A 17 2.790 -4.490 2.298 1.00 0.00 C ATOM 240 C GLU A 17 1.778 -4.922 3.358 1.00 0.00 C ATOM 241 O GLU A 17 1.502 -6.093 3.528 1.00 0.00 O ATOM 242 CB GLU A 17 4.201 -4.879 2.739 1.00 0.00 C ATOM 243 CG GLU A 17 4.836 -5.782 1.679 1.00 0.00 C ATOM 244 CD GLU A 17 5.156 -7.145 2.294 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.408 -7.573 3.158 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.143 -7.738 1.891 1.00 0.00 O ATOM 0 H GLU A 17 3.464 -2.476 2.525 1.00 0.00 H new ATOM 0 HA GLU A 17 2.573 -4.986 1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.808 -3.985 2.882 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.164 -5.396 3.698 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.157 -5.903 0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.746 -5.323 1.293 1.00 0.00 H new ATOM 253 N ASN A 18 1.208 -3.980 4.063 1.00 0.00 N ATOM 254 CA ASN A 18 0.201 -4.335 5.097 1.00 0.00 C ATOM 255 C ASN A 18 -1.096 -4.739 4.398 1.00 0.00 C ATOM 256 O ASN A 18 -1.991 -5.301 4.997 1.00 0.00 O ATOM 257 CB ASN A 18 -0.056 -3.126 6.001 1.00 0.00 C ATOM 258 CG ASN A 18 0.344 -3.466 7.437 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.098 -4.392 7.667 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.134 -2.754 8.422 1.00 0.00 N ATOM 0 H ASN A 18 1.398 -2.983 3.965 1.00 0.00 H new ATOM 0 HA ASN A 18 0.568 -5.161 5.706 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.514 -2.267 5.648 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.109 -2.847 5.962 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.125 -2.975 9.384 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.766 -1.977 8.230 1.00 0.00 H new ATOM 267 N TYR A 19 -1.197 -4.461 3.125 1.00 0.00 N ATOM 268 CA TYR A 19 -2.428 -4.832 2.374 1.00 0.00 C ATOM 269 C TYR A 19 -2.284 -6.262 1.853 1.00 0.00 C ATOM 270 O TYR A 19 -3.185 -6.802 1.246 1.00 0.00 O ATOM 271 CB TYR A 19 -2.619 -3.872 1.198 1.00 0.00 C ATOM 272 CG TYR A 19 -3.223 -2.585 1.706 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.427 -1.668 2.405 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.581 -2.312 1.491 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.987 -0.479 2.887 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.142 -1.123 1.977 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.345 -0.206 2.676 1.00 0.00 C ATOM 278 OH TYR A 19 -4.897 0.963 3.158 1.00 0.00 O ATOM 0 H TYR A 19 -0.478 -3.992 2.574 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.294 -4.768 3.032 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.662 -3.674 0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.268 -4.322 0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.381 -1.879 2.572 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.195 -3.018 0.951 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.371 0.229 3.422 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.189 -0.913 1.813 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.811 1.058 2.817 1.00 0.00 H new ATOM 288 N CYS A 20 -1.154 -6.878 2.088 1.00 0.00 N ATOM 289 CA CYS A 20 -0.954 -8.275 1.610 1.00 0.00 C ATOM 290 C CYS A 20 -2.080 -9.159 2.149 1.00 0.00 C ATOM 291 O CYS A 20 -1.949 -9.788 3.180 1.00 0.00 O ATOM 292 CB CYS A 20 0.391 -8.800 2.122 1.00 0.00 C ATOM 293 SG CYS A 20 1.470 -9.170 0.718 1.00 0.00 S ATOM 0 H CYS A 20 -0.363 -6.473 2.590 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.962 -8.293 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.860 -8.059 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.238 -9.697 2.723 1.00 0.00 H new ATOM 366 N GLN B 4 7.153 7.324 -3.149 1.00 0.00 N ATOM 367 CA GLN B 4 6.040 6.347 -3.200 1.00 0.00 C ATOM 368 C GLN B 4 4.836 6.936 -3.936 1.00 0.00 C ATOM 369 O GLN B 4 3.802 7.191 -3.350 1.00 0.00 O ATOM 370 CB GLN B 4 5.637 5.972 -1.780 1.00 0.00 C ATOM 371 CG GLN B 4 6.320 4.663 -1.385 1.00 0.00 C ATOM 372 CD GLN B 4 7.765 4.948 -0.971 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.678 4.273 -1.405 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.014 5.928 -0.146 1.00 0.00 N ATOM 0 HA GLN B 4 6.374 5.461 -3.739 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.921 6.766 -1.089 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.554 5.864 -1.714 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.781 4.192 -0.563 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.301 3.963 -2.221 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.248 6.495 0.219 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.974 6.127 0.134 1.00 0.00 H new ATOM 383 N HIS B 5 4.953 7.123 -5.223 1.00 0.00 N ATOM 384 CA HIS B 5 3.808 7.656 -6.006 1.00 0.00 C ATOM 385 C HIS B 5 3.101 6.468 -6.644 1.00 0.00 C ATOM 386 O HIS B 5 3.666 5.755 -7.450 1.00 0.00 O ATOM 387 CB HIS B 5 4.310 8.611 -7.090 1.00 0.00 C ATOM 388 CG HIS B 5 3.717 9.975 -6.867 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.508 11.066 -6.577 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.418 10.406 -6.891 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.682 12.113 -6.435 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.394 11.757 -6.618 1.00 0.00 N ATOM 0 H HIS B 5 5.795 6.928 -5.765 1.00 0.00 H new ATOM 0 HA HIS B 5 3.126 8.209 -5.360 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.398 8.667 -7.065 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.032 8.238 -8.076 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.554 9.789 -7.091 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.008 13.116 -6.203 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.574 12.361 -6.565 1.00 0.00 H new ATOM 400 N LEU B 6 1.883 6.221 -6.263 1.00 0.00 N ATOM 401 CA LEU B 6 1.167 5.048 -6.823 1.00 0.00 C ATOM 402 C LEU B 6 -0.229 5.454 -7.297 1.00 0.00 C ATOM 403 O LEU B 6 -1.011 6.006 -6.551 1.00 0.00 O ATOM 404 CB LEU B 6 1.048 3.988 -5.726 1.00 0.00 C ATOM 405 CG LEU B 6 2.352 3.194 -5.622 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.491 4.109 -5.164 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.174 2.072 -4.599 1.00 0.00 C ATOM 0 H LEU B 6 1.354 6.778 -5.591 1.00 0.00 H new ATOM 0 HA LEU B 6 1.719 4.653 -7.676 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.825 4.464 -4.771 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.220 3.315 -5.947 1.00 0.00 H new ATOM 0 HG LEU B 6 2.596 2.779 -6.600 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.414 3.534 -5.093 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.621 4.917 -5.884 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.250 4.529 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.100 1.502 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.928 2.501 -3.628 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.368 1.412 -4.919 1.00 0.00 H new ATOM 419 N CYS B 7 -0.551 5.176 -8.533 1.00 0.00 N ATOM 420 CA CYS B 7 -1.900 5.536 -9.053 1.00 0.00 C ATOM 421 C CYS B 7 -2.456 4.374 -9.883 1.00 0.00 C ATOM 422 O CYS B 7 -2.033 4.133 -10.996 1.00 0.00 O ATOM 423 CB CYS B 7 -1.793 6.786 -9.931 1.00 0.00 C ATOM 424 SG CYS B 7 -1.510 8.236 -8.886 1.00 0.00 S ATOM 0 H CYS B 7 0.063 4.715 -9.204 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.569 5.737 -8.216 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.976 6.674 -10.644 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.707 6.915 -10.511 1.00 0.00 H new ATOM 439 N SER B 9 -2.667 2.011 -12.061 1.00 0.00 N ATOM 440 CA SER B 9 -1.617 1.286 -12.834 1.00 0.00 C ATOM 441 C SER B 9 -0.393 1.041 -11.949 1.00 0.00 C ATOM 442 O SER B 9 0.196 -0.022 -11.975 1.00 0.00 O ATOM 443 CB SER B 9 -1.209 2.127 -14.044 1.00 0.00 C ATOM 444 OG SER B 9 -0.285 1.393 -14.835 1.00 0.00 O ATOM 0 HA SER B 9 -2.014 0.327 -13.168 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.088 2.385 -14.635 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.760 3.064 -13.715 1.00 0.00 H new ATOM 0 HG SER B 9 -0.022 1.929 -15.613 1.00 0.00 H new ATOM 450 N ASP B 10 -0.010 2.007 -11.162 1.00 0.00 N ATOM 451 CA ASP B 10 1.172 1.812 -10.278 1.00 0.00 C ATOM 452 C ASP B 10 0.695 1.243 -8.946 1.00 0.00 C ATOM 453 O ASP B 10 1.345 0.416 -8.338 1.00 0.00 O ATOM 454 CB ASP B 10 1.887 3.146 -10.046 1.00 0.00 C ATOM 455 CG ASP B 10 1.605 4.099 -11.210 1.00 0.00 C ATOM 456 OD1 ASP B 10 1.500 3.623 -12.328 1.00 0.00 O ATOM 457 OD2 ASP B 10 1.497 5.290 -10.962 1.00 0.00 O ATOM 0 H ASP B 10 -0.462 2.919 -11.093 1.00 0.00 H new ATOM 0 HA ASP B 10 1.873 1.123 -10.750 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.549 3.591 -9.110 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.960 2.981 -9.952 1.00 0.00 H new ATOM 462 N LEU B 11 -0.451 1.668 -8.501 1.00 0.00 N ATOM 463 CA LEU B 11 -0.992 1.143 -7.219 1.00 0.00 C ATOM 464 C LEU B 11 -0.857 -0.376 -7.231 1.00 0.00 C ATOM 465 O LEU B 11 -0.148 -0.959 -6.436 1.00 0.00 O ATOM 466 CB LEU B 11 -2.477 1.503 -7.106 1.00 0.00 C ATOM 467 CG LEU B 11 -2.749 2.273 -5.803 1.00 0.00 C ATOM 468 CD1 LEU B 11 -2.007 1.608 -4.645 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.276 3.722 -5.936 1.00 0.00 C ATOM 0 H LEU B 11 -1.038 2.358 -8.970 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.447 1.574 -6.379 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.776 2.108 -7.962 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.080 0.595 -7.131 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.821 2.261 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.203 2.157 -3.724 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.352 0.580 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.936 1.612 -4.849 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.474 4.256 -5.007 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.206 3.738 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.810 4.206 -6.754 1.00 0.00 H new ATOM 481 N VAL B 12 -1.534 -1.014 -8.143 1.00 0.00 N ATOM 482 CA VAL B 12 -1.454 -2.493 -8.235 1.00 0.00 C ATOM 483 C VAL B 12 -0.016 -2.896 -8.569 1.00 0.00 C ATOM 484 O VAL B 12 0.558 -3.761 -7.938 1.00 0.00 O ATOM 485 CB VAL B 12 -2.395 -2.976 -9.338 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.677 -4.464 -9.149 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.709 -2.196 -9.264 1.00 0.00 C ATOM 0 H VAL B 12 -2.142 -0.570 -8.831 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.746 -2.944 -7.286 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.930 -2.814 -10.310 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.348 -4.810 -9.935 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.741 -5.021 -9.200 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.143 -4.625 -8.177 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.381 -2.540 -10.050 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.175 -2.359 -8.292 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.509 -1.133 -9.397 1.00 0.00 H new ATOM 497 N GLU B 13 0.574 -2.267 -9.551 1.00 0.00 N ATOM 498 CA GLU B 13 1.978 -2.609 -9.914 1.00 0.00 C ATOM 499 C GLU B 13 2.841 -2.570 -8.652 1.00 0.00 C ATOM 500 O GLU B 13 3.833 -3.263 -8.543 1.00 0.00 O ATOM 501 CB GLU B 13 2.508 -1.593 -10.927 1.00 0.00 C ATOM 502 CG GLU B 13 2.535 -2.223 -12.321 1.00 0.00 C ATOM 503 CD GLU B 13 3.942 -2.096 -12.909 1.00 0.00 C ATOM 504 OE1 GLU B 13 4.250 -1.040 -13.436 1.00 0.00 O ATOM 505 OE2 GLU B 13 4.688 -3.058 -12.822 1.00 0.00 O ATOM 0 H GLU B 13 0.145 -1.534 -10.115 1.00 0.00 H new ATOM 0 HA GLU B 13 2.012 -3.605 -10.355 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.876 -0.705 -10.931 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.510 -1.270 -10.643 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.246 -3.273 -12.263 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.812 -1.729 -12.970 1.00 0.00 H new ATOM 512 N ALA B 14 2.464 -1.770 -7.693 1.00 0.00 N ATOM 513 CA ALA B 14 3.251 -1.691 -6.433 1.00 0.00 C ATOM 514 C ALA B 14 2.958 -2.936 -5.601 1.00 0.00 C ATOM 515 O ALA B 14 3.821 -3.755 -5.359 1.00 0.00 O ATOM 516 CB ALA B 14 2.838 -0.443 -5.652 1.00 0.00 C ATOM 0 H ALA B 14 1.642 -1.167 -7.729 1.00 0.00 H new ATOM 0 HA ALA B 14 4.316 -1.634 -6.658 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.414 -0.384 -4.729 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.029 0.444 -6.256 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.776 -0.498 -5.414 1.00 0.00 H new ATOM 522 N LEU B 15 1.736 -3.092 -5.175 1.00 0.00 N ATOM 523 CA LEU B 15 1.379 -4.295 -4.372 1.00 0.00 C ATOM 524 C LEU B 15 1.824 -5.542 -5.132 1.00 0.00 C ATOM 525 O LEU B 15 2.175 -6.547 -4.548 1.00 0.00 O ATOM 526 CB LEU B 15 -0.135 -4.338 -4.158 1.00 0.00 C ATOM 527 CG LEU B 15 -0.579 -3.070 -3.423 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.028 -2.727 -3.785 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.474 -3.294 -1.913 1.00 0.00 C ATOM 0 H LEU B 15 0.970 -2.440 -5.347 1.00 0.00 H new ATOM 0 HA LEU B 15 1.875 -4.255 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.647 -4.414 -5.117 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.407 -5.221 -3.580 1.00 0.00 H new ATOM 0 HG LEU B 15 0.067 -2.244 -3.721 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.331 -1.824 -3.256 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.105 -2.561 -4.860 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.680 -3.552 -3.498 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.790 -2.392 -1.389 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.116 -4.126 -1.623 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.559 -3.524 -1.650 1.00 0.00 H new ATOM 541 N TYR B 16 1.821 -5.479 -6.435 1.00 0.00 N ATOM 542 CA TYR B 16 2.254 -6.656 -7.238 1.00 0.00 C ATOM 543 C TYR B 16 3.695 -7.005 -6.866 1.00 0.00 C ATOM 544 O TYR B 16 4.003 -8.130 -6.524 1.00 0.00 O ATOM 545 CB TYR B 16 2.176 -6.317 -8.728 1.00 0.00 C ATOM 546 CG TYR B 16 2.494 -7.548 -9.543 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.821 -7.974 -9.678 1.00 0.00 C ATOM 548 CD2 TYR B 16 1.461 -8.262 -10.165 1.00 0.00 C ATOM 549 CE1 TYR B 16 4.117 -9.116 -10.436 1.00 0.00 C ATOM 550 CE2 TYR B 16 1.757 -9.404 -10.923 1.00 0.00 C ATOM 551 CZ TYR B 16 3.084 -9.830 -11.058 1.00 0.00 C ATOM 552 OH TYR B 16 3.374 -10.955 -11.803 1.00 0.00 O ATOM 0 H TYR B 16 1.537 -4.663 -6.978 1.00 0.00 H new ATOM 0 HA TYR B 16 1.603 -7.505 -7.031 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.180 -5.951 -8.977 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.878 -5.518 -8.967 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.616 -7.423 -9.198 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.438 -7.933 -10.061 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.140 -9.445 -10.540 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.962 -9.955 -11.403 1.00 0.00 H new ATOM 0 HH TYR B 16 2.544 -11.331 -12.164 1.00 0.00 H new ATOM 562 N LEU B 17 4.578 -6.045 -6.919 1.00 0.00 N ATOM 563 CA LEU B 17 5.996 -6.315 -6.558 1.00 0.00 C ATOM 564 C LEU B 17 6.130 -6.325 -5.035 1.00 0.00 C ATOM 565 O LEU B 17 6.850 -7.125 -4.470 1.00 0.00 O ATOM 566 CB LEU B 17 6.893 -5.222 -7.143 1.00 0.00 C ATOM 567 CG LEU B 17 7.587 -5.749 -8.400 1.00 0.00 C ATOM 568 CD1 LEU B 17 7.636 -4.646 -9.459 1.00 0.00 C ATOM 569 CD2 LEU B 17 9.013 -6.181 -8.050 1.00 0.00 C ATOM 0 H LEU B 17 4.377 -5.085 -7.197 1.00 0.00 H new ATOM 0 HA LEU B 17 6.299 -7.281 -6.961 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.299 -4.341 -7.385 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.636 -4.914 -6.407 1.00 0.00 H new ATOM 0 HG LEU B 17 7.032 -6.602 -8.790 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.131 -5.023 -10.354 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.621 -4.336 -9.709 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.191 -3.792 -9.070 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.509 -6.557 -8.945 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.566 -5.327 -7.660 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.980 -6.967 -7.296 1.00 0.00 H new ATOM 581 N VAL B 18 5.438 -5.444 -4.366 1.00 0.00 N ATOM 582 CA VAL B 18 5.519 -5.405 -2.879 1.00 0.00 C ATOM 583 C VAL B 18 4.917 -6.690 -2.307 1.00 0.00 C ATOM 584 O VAL B 18 5.462 -7.294 -1.404 1.00 0.00 O ATOM 585 CB VAL B 18 4.731 -4.201 -2.354 1.00 0.00 C ATOM 586 CG1 VAL B 18 5.151 -3.901 -0.916 1.00 0.00 C ATOM 587 CG2 VAL B 18 5.021 -2.979 -3.227 1.00 0.00 C ATOM 0 H VAL B 18 4.820 -4.749 -4.785 1.00 0.00 H new ATOM 0 HA VAL B 18 6.562 -5.318 -2.574 1.00 0.00 H new ATOM 0 HB VAL B 18 3.665 -4.429 -2.384 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.589 -3.044 -0.544 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.947 -4.769 -0.289 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.217 -3.676 -0.888 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.460 -2.123 -2.853 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.087 -2.755 -3.197 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.723 -3.187 -4.255 1.00 0.00 H new ATOM 597 N CYS B 19 3.797 -7.112 -2.827 1.00 0.00 N ATOM 598 CA CYS B 19 3.161 -8.357 -2.314 1.00 0.00 C ATOM 599 C CYS B 19 3.365 -9.489 -3.325 1.00 0.00 C ATOM 600 O CYS B 19 4.056 -10.453 -3.060 1.00 0.00 O ATOM 601 CB CYS B 19 1.663 -8.120 -2.110 1.00 0.00 C ATOM 602 SG CYS B 19 1.373 -7.511 -0.430 1.00 0.00 S ATOM 0 H CYS B 19 3.296 -6.648 -3.585 1.00 0.00 H new ATOM 0 HA CYS B 19 3.618 -8.632 -1.363 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.295 -7.398 -2.839 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.112 -9.046 -2.273 1.00 0.00 H new ATOM 607 N GLY B 20 2.768 -9.383 -4.480 1.00 0.00 N ATOM 608 CA GLY B 20 2.929 -10.454 -5.504 1.00 0.00 C ATOM 609 C GLY B 20 1.877 -11.540 -5.281 1.00 0.00 C ATOM 610 O GLY B 20 0.735 -11.261 -4.974 1.00 0.00 O ATOM 0 H GLY B 20 2.176 -8.601 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.825 -10.033 -6.504 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.929 -10.884 -5.441 1.00 0.00 H new ATOM 614 N GLU B 21 2.254 -12.779 -5.434 1.00 0.00 N ATOM 615 CA GLU B 21 1.278 -13.887 -5.233 1.00 0.00 C ATOM 616 C GLU B 21 0.860 -13.944 -3.762 1.00 0.00 C ATOM 617 O GLU B 21 -0.042 -14.669 -3.392 1.00 0.00 O ATOM 618 CB GLU B 21 1.926 -15.217 -5.628 1.00 0.00 C ATOM 619 CG GLU B 21 2.196 -15.225 -7.134 1.00 0.00 C ATOM 620 CD GLU B 21 0.910 -14.874 -7.885 1.00 0.00 C ATOM 621 OE1 GLU B 21 0.143 -15.782 -8.163 1.00 0.00 O ATOM 622 OE2 GLU B 21 0.714 -13.704 -8.170 1.00 0.00 O ATOM 0 H GLU B 21 3.197 -13.073 -5.690 1.00 0.00 H new ATOM 0 HA GLU B 21 0.399 -13.710 -5.853 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.858 -15.357 -5.080 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.271 -16.046 -5.361 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.979 -14.507 -7.378 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.555 -16.206 -7.445 1.00 0.00 H new ATOM 629 N ARG B 22 1.511 -13.190 -2.919 1.00 0.00 N ATOM 630 CA ARG B 22 1.148 -13.210 -1.471 1.00 0.00 C ATOM 631 C ARG B 22 -0.335 -12.872 -1.316 1.00 0.00 C ATOM 632 O ARG B 22 -0.941 -13.145 -0.300 1.00 0.00 O ATOM 633 CB ARG B 22 1.989 -12.184 -0.702 1.00 0.00 C ATOM 634 CG ARG B 22 3.379 -12.765 -0.423 1.00 0.00 C ATOM 635 CD ARG B 22 3.950 -13.373 -1.707 1.00 0.00 C ATOM 636 NE ARG B 22 5.277 -13.985 -1.420 1.00 0.00 N ATOM 637 CZ ARG B 22 6.370 -13.304 -1.633 1.00 0.00 C ATOM 638 NH1 ARG B 22 6.815 -12.484 -0.720 1.00 0.00 N ATOM 639 NH2 ARG B 22 7.016 -13.443 -2.758 1.00 0.00 N ATOM 0 H ARG B 22 2.276 -12.563 -3.168 1.00 0.00 H new ATOM 0 HA ARG B 22 1.344 -14.203 -1.067 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.077 -11.264 -1.280 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.497 -11.925 0.236 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.043 -11.984 -0.052 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.317 -13.526 0.355 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.267 -14.127 -2.100 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.050 -12.604 -2.473 1.00 0.00 H new ATOM 0 HE ARG B 22 5.332 -14.937 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.309 -12.376 0.159 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.669 -11.951 -0.885 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.667 -14.084 -3.471 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.870 -12.911 -2.925 1.00 0.00 H new ATOM 653 N GLY B 23 -0.924 -12.284 -2.320 1.00 0.00 N ATOM 654 CA GLY B 23 -2.369 -11.933 -2.232 1.00 0.00 C ATOM 655 C GLY B 23 -2.523 -10.449 -1.870 1.00 0.00 C ATOM 656 O GLY B 23 -2.640 -10.099 -0.714 1.00 0.00 O ATOM 0 H GLY B 23 -0.468 -12.032 -3.197 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.861 -12.138 -3.183 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.858 -12.553 -1.480 1.00 0.00 H new ATOM 660 N PHE B 24 -2.532 -9.570 -2.844 1.00 0.00 N ATOM 661 CA PHE B 24 -2.689 -8.118 -2.533 1.00 0.00 C ATOM 662 C PHE B 24 -3.957 -7.587 -3.203 1.00 0.00 C ATOM 663 O PHE B 24 -4.289 -7.952 -4.313 1.00 0.00 O ATOM 664 CB PHE B 24 -1.472 -7.325 -3.037 1.00 0.00 C ATOM 665 CG PHE B 24 -1.548 -7.152 -4.541 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.294 -6.099 -5.098 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.875 -8.049 -5.380 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.365 -5.953 -6.490 1.00 0.00 C ATOM 669 CE2 PHE B 24 -0.946 -7.899 -6.770 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.690 -6.854 -7.325 1.00 0.00 C ATOM 0 H PHE B 24 -2.438 -9.796 -3.834 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.764 -7.997 -1.452 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.438 -6.349 -2.552 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.553 -7.846 -2.769 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.812 -5.403 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.300 -8.858 -4.954 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.940 -5.146 -6.919 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.425 -8.592 -7.414 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.745 -6.741 -8.398 1.00 0.00 H new ATOM 680 N PHE B 25 -4.663 -6.722 -2.533 1.00 0.00 N ATOM 681 CA PHE B 25 -5.909 -6.152 -3.118 1.00 0.00 C ATOM 682 C PHE B 25 -6.127 -4.744 -2.561 1.00 0.00 C ATOM 683 O PHE B 25 -6.689 -4.564 -1.499 1.00 0.00 O ATOM 684 CB PHE B 25 -7.098 -7.038 -2.747 1.00 0.00 C ATOM 685 CG PHE B 25 -8.320 -6.587 -3.510 1.00 0.00 C ATOM 686 CD1 PHE B 25 -9.141 -5.581 -2.983 1.00 0.00 C ATOM 687 CD2 PHE B 25 -8.632 -7.172 -4.744 1.00 0.00 C ATOM 688 CE1 PHE B 25 -10.275 -5.161 -3.691 1.00 0.00 C ATOM 689 CE2 PHE B 25 -9.766 -6.751 -5.452 1.00 0.00 C ATOM 690 CZ PHE B 25 -10.587 -5.745 -4.925 1.00 0.00 C ATOM 0 H PHE B 25 -4.430 -6.383 -1.600 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.818 -6.107 -4.203 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.875 -8.079 -2.979 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.285 -6.983 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.900 -5.130 -2.032 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.999 -7.947 -5.150 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.909 -4.387 -3.285 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.007 -7.202 -6.403 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.461 -5.420 -5.471 1.00 0.00 H new ATOM 700 N TYR B 26 -5.676 -3.744 -3.267 1.00 0.00 N ATOM 701 CA TYR B 26 -5.845 -2.347 -2.776 1.00 0.00 C ATOM 702 C TYR B 26 -7.333 -1.982 -2.730 1.00 0.00 C ATOM 703 O TYR B 26 -8.184 -2.739 -3.154 1.00 0.00 O ATOM 704 CB TYR B 26 -5.092 -1.383 -3.707 1.00 0.00 C ATOM 705 CG TYR B 26 -5.926 -1.067 -4.929 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.435 -2.104 -5.725 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.189 0.266 -5.266 1.00 0.00 C ATOM 708 CE1 TYR B 26 -7.206 -1.803 -6.856 1.00 0.00 C ATOM 709 CE2 TYR B 26 -6.960 0.567 -6.396 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.469 -0.468 -7.192 1.00 0.00 C ATOM 711 OH TYR B 26 -8.228 -0.173 -8.306 1.00 0.00 O ATOM 0 H TYR B 26 -5.197 -3.834 -4.163 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.436 -2.267 -1.769 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.855 -0.463 -3.173 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.144 -1.828 -4.011 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.233 -3.133 -5.467 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.797 1.064 -4.653 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.598 -2.601 -7.469 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.162 1.596 -6.654 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.315 0.799 -8.394 1.00 0.00 H new ATOM 721 N THR B 27 -7.649 -0.825 -2.212 1.00 0.00 N ATOM 722 CA THR B 27 -9.074 -0.401 -2.131 1.00 0.00 C ATOM 723 C THR B 27 -9.408 0.505 -3.315 1.00 0.00 C ATOM 724 O THR B 27 -8.682 0.568 -4.288 1.00 0.00 O ATOM 725 CB THR B 27 -9.303 0.365 -0.825 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.116 0.333 -0.045 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.447 -0.283 -0.045 1.00 0.00 C ATOM 0 H THR B 27 -6.977 -0.154 -1.840 1.00 0.00 H new ATOM 0 HA THR B 27 -9.716 -1.282 -2.157 1.00 0.00 H new ATOM 0 HB THR B 27 -9.562 1.400 -1.051 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.260 0.824 0.791 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.609 0.263 0.884 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.357 -0.257 -0.645 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.192 -1.318 0.182 1.00 0.00 H new