USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 296 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 15 GLN : amide:sc= 0.354 K(o=0.95,f=-1.2) USER MOD Set 1.2: A 18 ASN : amide:sc= 0.596 K(o=0.95,f=-0.57) USER MOD Set 2.1: A 12 SER OG : rot -63:sc= 1.13 USER MOD Set 2.2: B 3 ASN : amide:sc= 0.965 K(o=2.1,f=-1.5) USER MOD Single : A 5 GLN : amide:sc= 0.322 X(o=0.32,f=-0.045) 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.478 K(o=0.48,f=-1.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00276 USER MOD Single : B 10 HIS : no HD1:sc= -0.0245 X(o=-0.025,f=-0.025) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.644 7.406 -5.853 1.00 0.00 N ATOM 30 CA VAL A 3 -2.494 7.484 -7.324 1.00 0.00 C ATOM 31 C VAL A 3 -1.601 8.664 -7.738 1.00 0.00 C ATOM 32 O VAL A 3 -0.808 8.529 -8.671 1.00 0.00 O ATOM 33 CB VAL A 3 -3.864 7.560 -8.039 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.782 7.937 -9.531 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.599 6.214 -7.944 1.00 0.00 C ATOM 0 HA VAL A 3 -2.005 6.562 -7.640 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.401 8.354 -7.521 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.786 7.968 -9.954 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.315 8.916 -9.634 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.187 7.194 -10.062 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.560 6.288 -8.453 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.997 5.437 -8.416 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.761 5.961 -6.896 1.00 0.00 H new ATOM 45 N GLU A 4 -1.689 9.800 -7.035 1.00 0.00 N ATOM 46 CA GLU A 4 -0.800 10.935 -7.279 1.00 0.00 C ATOM 47 C GLU A 4 0.573 10.715 -6.636 1.00 0.00 C ATOM 48 O GLU A 4 1.583 10.943 -7.298 1.00 0.00 O ATOM 49 CB GLU A 4 -1.453 12.239 -6.801 1.00 0.00 C ATOM 50 CG GLU A 4 -0.673 13.474 -7.272 1.00 0.00 C ATOM 51 CD GLU A 4 -1.528 14.740 -7.162 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.300 15.015 -8.111 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.427 15.462 -6.144 1.00 0.00 O ATOM 0 H GLU A 4 -2.370 9.954 -6.291 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.636 11.019 -8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.476 12.291 -7.174 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.510 12.239 -5.713 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.230 13.588 -6.673 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.355 13.335 -8.305 1.00 0.00 H new ATOM 60 N GLN A 5 0.626 10.226 -5.389 1.00 0.00 N ATOM 61 CA GLN A 5 1.887 10.024 -4.655 1.00 0.00 C ATOM 62 C GLN A 5 2.828 9.074 -5.407 1.00 0.00 C ATOM 63 O GLN A 5 3.987 9.425 -5.626 1.00 0.00 O ATOM 64 CB GLN A 5 1.596 9.525 -3.224 1.00 0.00 C ATOM 65 CG GLN A 5 2.775 9.675 -2.237 1.00 0.00 C ATOM 66 CD GLN A 5 3.751 8.489 -2.181 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.712 7.664 -1.277 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.680 8.370 -3.109 1.00 0.00 N ATOM 0 H GLN A 5 -0.204 9.959 -4.859 1.00 0.00 H new ATOM 0 HA GLN A 5 2.400 10.983 -4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.739 10.071 -2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.310 8.474 -3.271 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.336 10.571 -2.503 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.370 9.837 -1.238 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.730 9.047 -3.871 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.349 7.601 -3.065 1.00 0.00 H new ATOM 77 N CYS A 6 2.332 7.909 -5.838 1.00 0.00 N ATOM 78 CA CYS A 6 3.093 6.928 -6.627 1.00 0.00 C ATOM 79 C CYS A 6 3.582 7.478 -7.978 1.00 0.00 C ATOM 80 O CYS A 6 4.521 6.925 -8.553 1.00 0.00 O ATOM 81 CB CYS A 6 2.203 5.703 -6.887 1.00 0.00 C ATOM 82 SG CYS A 6 2.079 4.472 -5.562 1.00 0.00 S ATOM 0 H CYS A 6 1.375 7.614 -5.646 1.00 0.00 H new ATOM 0 HA CYS A 6 3.978 6.670 -6.046 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.198 6.058 -7.113 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.572 5.201 -7.781 1.00 0.00 H new ATOM 87 N CYS A 7 2.939 8.523 -8.507 1.00 0.00 N ATOM 88 CA CYS A 7 3.200 9.072 -9.839 1.00 0.00 C ATOM 89 C CYS A 7 4.147 10.282 -9.810 1.00 0.00 C ATOM 90 O CYS A 7 5.134 10.298 -10.554 1.00 0.00 O ATOM 91 CB CYS A 7 1.847 9.412 -10.478 1.00 0.00 C ATOM 92 SG CYS A 7 1.930 9.940 -12.206 1.00 0.00 S ATOM 0 H CYS A 7 2.204 9.023 -8.007 1.00 0.00 H new ATOM 0 HA CYS A 7 3.721 8.327 -10.441 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.201 8.537 -10.412 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.375 10.202 -9.894 1.00 0.00 H new ATOM 97 N THR A 8 3.869 11.282 -8.956 1.00 0.00 N ATOM 98 CA THR A 8 4.673 12.515 -8.824 1.00 0.00 C ATOM 99 C THR A 8 5.944 12.287 -8.003 1.00 0.00 C ATOM 100 O THR A 8 7.001 12.827 -8.327 1.00 0.00 O ATOM 101 CB THR A 8 3.805 13.663 -8.279 1.00 0.00 C ATOM 102 OG1 THR A 8 4.418 14.893 -8.600 1.00 0.00 O ATOM 103 CG2 THR A 8 3.584 13.643 -6.763 1.00 0.00 C ATOM 0 H THR A 8 3.067 11.258 -8.327 1.00 0.00 H new ATOM 0 HA THR A 8 5.016 12.809 -9.816 1.00 0.00 H new ATOM 0 HB THR A 8 2.828 13.534 -8.745 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.871 15.630 -8.258 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.961 14.490 -6.475 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.088 12.715 -6.480 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.546 13.710 -6.254 1.00 0.00 H new ATOM 111 N SER A 9 5.867 11.434 -6.989 1.00 0.00 N ATOM 112 CA SER A 9 7.016 10.848 -6.285 1.00 0.00 C ATOM 113 C SER A 9 7.141 9.360 -6.670 1.00 0.00 C ATOM 114 O SER A 9 6.602 8.931 -7.693 1.00 0.00 O ATOM 115 CB SER A 9 6.856 11.051 -4.760 1.00 0.00 C ATOM 116 OG SER A 9 6.688 12.419 -4.395 1.00 0.00 O ATOM 0 H SER A 9 4.973 11.116 -6.616 1.00 0.00 H new ATOM 0 HA SER A 9 7.939 11.347 -6.580 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.996 10.479 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.733 10.650 -4.252 1.00 0.00 H new ATOM 0 HG SER A 9 6.590 12.488 -3.422 1.00 0.00 H new ATOM 122 N ILE A 10 7.863 8.557 -5.884 1.00 0.00 N ATOM 123 CA ILE A 10 7.981 7.099 -6.063 1.00 0.00 C ATOM 124 C ILE A 10 7.237 6.349 -4.949 1.00 0.00 C ATOM 125 O ILE A 10 7.034 6.886 -3.857 1.00 0.00 O ATOM 126 CB ILE A 10 9.470 6.674 -6.149 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.272 7.025 -4.869 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.111 7.252 -7.421 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.753 6.636 -4.929 1.00 0.00 C ATOM 0 H ILE A 10 8.395 8.906 -5.087 1.00 0.00 H new ATOM 0 HA ILE A 10 7.509 6.828 -7.008 1.00 0.00 H new ATOM 0 HB ILE A 10 9.502 5.586 -6.215 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.197 8.097 -4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.811 6.526 -4.017 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.156 6.948 -7.472 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.581 6.879 -8.297 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.050 8.340 -7.397 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.241 6.916 -3.995 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.841 5.559 -5.076 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.232 7.156 -5.759 1.00 0.00 H new ATOM 141 N CYS A 11 6.861 5.096 -5.202 1.00 0.00 N ATOM 142 CA CYS A 11 6.300 4.202 -4.181 1.00 0.00 C ATOM 143 C CYS A 11 6.810 2.760 -4.322 1.00 0.00 C ATOM 144 O CYS A 11 7.348 2.364 -5.356 1.00 0.00 O ATOM 145 CB CYS A 11 4.770 4.305 -4.171 1.00 0.00 C ATOM 146 SG CYS A 11 3.910 3.575 -5.588 1.00 0.00 S ATOM 0 H CYS A 11 6.936 4.667 -6.124 1.00 0.00 H new ATOM 0 HA CYS A 11 6.655 4.531 -3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.400 3.828 -3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.498 5.359 -4.111 1.00 0.00 H new ATOM 151 N SER A 12 6.693 1.988 -3.243 1.00 0.00 N ATOM 152 CA SER A 12 7.309 0.664 -3.087 1.00 0.00 C ATOM 153 C SER A 12 6.334 -0.467 -3.445 1.00 0.00 C ATOM 154 O SER A 12 5.144 -0.370 -3.143 1.00 0.00 O ATOM 155 CB SER A 12 7.746 0.457 -1.623 1.00 0.00 C ATOM 156 OG SER A 12 8.391 1.592 -1.068 1.00 0.00 O ATOM 0 H SER A 12 6.151 2.272 -2.427 1.00 0.00 H new ATOM 0 HA SER A 12 8.163 0.630 -3.763 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.871 0.213 -1.020 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.419 -0.399 -1.569 1.00 0.00 H new ATOM 0 HG SER A 12 9.220 1.770 -1.560 1.00 0.00 H new ATOM 162 N LEU A 13 6.828 -1.603 -3.953 1.00 0.00 N ATOM 163 CA LEU A 13 6.021 -2.829 -4.084 1.00 0.00 C ATOM 164 C LEU A 13 5.443 -3.280 -2.733 1.00 0.00 C ATOM 165 O LEU A 13 4.313 -3.757 -2.661 1.00 0.00 O ATOM 166 CB LEU A 13 6.879 -3.947 -4.705 1.00 0.00 C ATOM 167 CG LEU A 13 7.430 -3.676 -6.121 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.122 -4.944 -6.643 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.344 -3.242 -7.114 1.00 0.00 C ATOM 0 H LEU A 13 7.788 -1.701 -4.283 1.00 0.00 H new ATOM 0 HA LEU A 13 5.177 -2.612 -4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.721 -4.141 -4.041 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.282 -4.859 -4.738 1.00 0.00 H new ATOM 0 HG LEU A 13 8.137 -2.850 -6.041 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.514 -4.759 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.942 -5.212 -5.976 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.403 -5.762 -6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.794 -3.066 -8.091 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.592 -4.027 -7.196 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.874 -2.324 -6.761 1.00 0.00 H new ATOM 181 N TYR A 14 6.176 -3.050 -1.641 1.00 0.00 N ATOM 182 CA TYR A 14 5.692 -3.277 -0.277 1.00 0.00 C ATOM 183 C TYR A 14 4.501 -2.376 0.110 1.00 0.00 C ATOM 184 O TYR A 14 3.626 -2.786 0.870 1.00 0.00 O ATOM 185 CB TYR A 14 6.866 -3.059 0.686 1.00 0.00 C ATOM 186 CG TYR A 14 6.516 -3.239 2.151 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.239 -4.524 2.660 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.435 -2.118 2.999 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.897 -4.691 4.014 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.092 -2.277 4.356 1.00 0.00 C ATOM 191 CZ TYR A 14 5.818 -3.569 4.869 1.00 0.00 C ATOM 192 OH TYR A 14 5.470 -3.733 6.175 1.00 0.00 O ATOM 0 H TYR A 14 7.132 -2.697 -1.679 1.00 0.00 H new ATOM 0 HA TYR A 14 5.317 -4.299 -0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.666 -3.753 0.428 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.258 -2.053 0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.290 -5.383 2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.637 -1.132 2.607 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.694 -5.679 4.401 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.038 -1.415 5.005 1.00 0.00 H new ATOM 0 HH TYR A 14 5.464 -2.862 6.624 1.00 0.00 H new ATOM 202 N GLN A 15 4.429 -1.163 -0.447 1.00 0.00 N ATOM 203 CA GLN A 15 3.291 -0.259 -0.265 1.00 0.00 C ATOM 204 C GLN A 15 2.136 -0.631 -1.204 1.00 0.00 C ATOM 205 O GLN A 15 0.987 -0.576 -0.777 1.00 0.00 O ATOM 206 CB GLN A 15 3.710 1.212 -0.440 1.00 0.00 C ATOM 207 CG GLN A 15 4.618 1.732 0.692 1.00 0.00 C ATOM 208 CD GLN A 15 3.954 1.796 2.078 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.766 1.557 2.271 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.707 2.106 3.113 1.00 0.00 N ATOM 0 H GLN A 15 5.164 -0.779 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 15 2.934 -0.374 0.758 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.230 1.323 -1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.815 1.833 -0.491 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.497 1.091 0.756 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.969 2.729 0.427 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.698 2.309 2.980 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.300 2.143 4.047 1.00 0.00 H new ATOM 219 N LEU A 16 2.405 -1.115 -2.426 1.00 0.00 N ATOM 220 CA LEU A 16 1.366 -1.742 -3.251 1.00 0.00 C ATOM 221 C LEU A 16 0.730 -2.942 -2.531 1.00 0.00 C ATOM 222 O LEU A 16 -0.482 -3.120 -2.609 1.00 0.00 O ATOM 223 CB LEU A 16 1.923 -2.162 -4.625 1.00 0.00 C ATOM 224 CG LEU A 16 2.568 -1.049 -5.470 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.860 -1.614 -6.864 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.702 0.212 -5.598 1.00 0.00 C ATOM 0 H LEU A 16 3.327 -1.084 -2.861 1.00 0.00 H new ATOM 0 HA LEU A 16 0.587 -0.998 -3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.664 -2.945 -4.468 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.111 -2.603 -5.203 1.00 0.00 H new ATOM 0 HG LEU A 16 3.479 -0.738 -4.959 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.318 -0.841 -7.481 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.541 -2.461 -6.778 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.929 -1.942 -7.326 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.223 0.951 -6.207 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.754 -0.044 -6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.514 0.626 -4.607 1.00 0.00 H new ATOM 238 N GLU A 17 1.525 -3.721 -1.784 1.00 0.00 N ATOM 239 CA GLU A 17 1.009 -4.807 -0.950 1.00 0.00 C ATOM 240 C GLU A 17 0.193 -4.293 0.257 1.00 0.00 C ATOM 241 O GLU A 17 -0.824 -4.882 0.622 1.00 0.00 O ATOM 242 CB GLU A 17 2.142 -5.755 -0.527 1.00 0.00 C ATOM 243 CG GLU A 17 1.555 -7.038 0.076 1.00 0.00 C ATOM 244 CD GLU A 17 2.573 -8.182 0.177 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.677 -7.985 0.735 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.236 -9.299 -0.285 1.00 0.00 O ATOM 0 H GLU A 17 2.539 -3.614 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 17 0.308 -5.379 -1.558 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.763 -5.999 -1.388 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.786 -5.263 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.165 -6.819 1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.711 -7.364 -0.532 1.00 0.00 H new ATOM 253 N ASN A 18 0.580 -3.160 0.846 1.00 0.00 N ATOM 254 CA ASN A 18 -0.194 -2.469 1.888 1.00 0.00 C ATOM 255 C ASN A 18 -1.554 -1.940 1.357 1.00 0.00 C ATOM 256 O ASN A 18 -2.496 -1.756 2.130 1.00 0.00 O ATOM 257 CB ASN A 18 0.688 -1.346 2.464 1.00 0.00 C ATOM 258 CG ASN A 18 0.135 -0.674 3.717 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.632 -1.237 4.490 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.548 0.556 3.971 1.00 0.00 N ATOM 0 H ASN A 18 1.453 -2.687 0.611 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.455 -3.171 2.680 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.671 -1.757 2.694 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.832 -0.587 1.695 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.228 1.038 4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.186 1.023 3.327 1.00 0.00 H new ATOM 267 N TYR A 19 -1.680 -1.727 0.039 1.00 0.00 N ATOM 268 CA TYR A 19 -2.901 -1.283 -0.647 1.00 0.00 C ATOM 269 C TYR A 19 -3.787 -2.451 -1.154 1.00 0.00 C ATOM 270 O TYR A 19 -4.849 -2.218 -1.735 1.00 0.00 O ATOM 271 CB TYR A 19 -2.499 -0.347 -1.799 1.00 0.00 C ATOM 272 CG TYR A 19 -1.658 0.882 -1.458 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.700 1.487 -0.182 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.798 1.417 -2.440 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.847 2.564 0.127 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.054 2.498 -2.142 1.00 0.00 C ATOM 277 CZ TYR A 19 0.043 3.065 -0.848 1.00 0.00 C ATOM 278 OH TYR A 19 0.882 4.092 -0.537 1.00 0.00 O ATOM 0 H TYR A 19 -0.901 -1.865 -0.605 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.520 -0.753 0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.949 -0.936 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.412 -0.004 -2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.392 1.121 0.562 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.793 0.992 -3.433 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.874 3.008 1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.714 2.892 -2.900 1.00 0.00 H new ATOM 0 HH TYR A 19 1.429 4.316 -1.319 1.00 0.00 H new ATOM 288 N CYS A 20 -3.380 -3.708 -0.936 1.00 0.00 N ATOM 289 CA CYS A 20 -4.203 -4.896 -1.226 1.00 0.00 C ATOM 290 C CYS A 20 -5.452 -5.016 -0.331 1.00 0.00 C ATOM 291 O CYS A 20 -5.513 -4.457 0.770 1.00 0.00 O ATOM 292 CB CYS A 20 -3.373 -6.181 -1.113 1.00 0.00 C ATOM 293 SG CYS A 20 -1.949 -6.334 -2.216 1.00 0.00 S ATOM 0 H CYS A 20 -2.463 -3.934 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.551 -4.764 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.017 -6.266 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.034 -7.029 -1.293 1.00 0.00 H new ATOM 352 N ASN B 3 11.462 0.501 -5.449 1.00 0.00 N ATOM 353 CA ASN B 3 10.580 1.661 -5.646 1.00 0.00 C ATOM 354 C ASN B 3 10.523 2.085 -7.125 1.00 0.00 C ATOM 355 O ASN B 3 11.521 1.991 -7.845 1.00 0.00 O ATOM 356 CB ASN B 3 11.073 2.843 -4.795 1.00 0.00 C ATOM 357 CG ASN B 3 11.126 2.571 -3.293 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.557 1.623 -2.769 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.800 3.419 -2.542 1.00 0.00 N ATOM 0 HA ASN B 3 9.576 1.371 -5.336 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.069 3.126 -5.134 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.421 3.698 -4.973 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.844 3.282 -1.532 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.277 4.212 -2.971 1.00 0.00 H new ATOM 366 N GLN B 4 9.368 2.586 -7.570 1.00 0.00 N ATOM 367 CA GLN B 4 9.130 3.026 -8.953 1.00 0.00 C ATOM 368 C GLN B 4 8.226 4.269 -8.994 1.00 0.00 C ATOM 369 O GLN B 4 7.451 4.513 -8.068 1.00 0.00 O ATOM 370 CB GLN B 4 8.477 1.879 -9.755 1.00 0.00 C ATOM 371 CG GLN B 4 9.384 0.650 -9.955 1.00 0.00 C ATOM 372 CD GLN B 4 8.726 -0.406 -10.843 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.067 -0.581 -12.012 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.754 -1.146 -10.343 1.00 0.00 N ATOM 0 H GLN B 4 8.553 2.701 -6.968 1.00 0.00 H new ATOM 0 HA GLN B 4 10.089 3.290 -9.399 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.567 1.565 -9.243 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.178 2.259 -10.732 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.327 0.964 -10.402 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.621 0.212 -8.985 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.459 -1.014 -9.376 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.298 -1.850 -10.924 1.00 0.00 H new ATOM 383 N HIS B 5 8.277 5.024 -10.096 1.00 0.00 N ATOM 384 CA HIS B 5 7.177 5.901 -10.497 1.00 0.00 C ATOM 385 C HIS B 5 6.101 5.052 -11.196 1.00 0.00 C ATOM 386 O HIS B 5 6.395 4.316 -12.144 1.00 0.00 O ATOM 387 CB HIS B 5 7.661 7.001 -11.458 1.00 0.00 C ATOM 388 CG HIS B 5 8.587 8.029 -10.862 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.253 9.023 -9.975 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.903 8.209 -11.187 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.341 9.781 -9.765 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.384 9.326 -10.489 1.00 0.00 N ATOM 0 H HIS B 5 9.076 5.044 -10.730 1.00 0.00 H new ATOM 0 HA HIS B 5 6.771 6.383 -9.608 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.168 6.526 -12.298 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.789 7.515 -11.861 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.336 9.161 -9.549 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.475 7.595 -11.866 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.376 10.637 -9.107 1.00 0.00 H new ATOM 400 N LEU B 6 4.855 5.160 -10.736 1.00 0.00 N ATOM 401 CA LEU B 6 3.711 4.373 -11.188 1.00 0.00 C ATOM 402 C LEU B 6 2.474 5.280 -11.272 1.00 0.00 C ATOM 403 O LEU B 6 2.082 5.903 -10.285 1.00 0.00 O ATOM 404 CB LEU B 6 3.491 3.206 -10.202 1.00 0.00 C ATOM 405 CG LEU B 6 4.601 2.137 -10.159 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.312 1.170 -9.007 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.692 1.339 -11.468 1.00 0.00 C ATOM 0 H LEU B 6 4.606 5.828 -10.006 1.00 0.00 H new ATOM 0 HA LEU B 6 3.893 3.959 -12.180 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.374 3.620 -9.201 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.551 2.715 -10.455 1.00 0.00 H new ATOM 0 HG LEU B 6 5.552 2.649 -10.016 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.091 0.409 -8.967 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.293 1.720 -8.066 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.346 0.692 -9.167 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.488 0.599 -11.388 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.744 0.834 -11.653 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.909 2.017 -12.293 1.00 0.00 H new ATOM 419 N CYS B 7 1.855 5.353 -12.451 1.00 0.00 N ATOM 420 CA CYS B 7 0.738 6.253 -12.758 1.00 0.00 C ATOM 421 C CYS B 7 -0.414 5.483 -13.423 1.00 0.00 C ATOM 422 O CYS B 7 -0.177 4.650 -14.301 1.00 0.00 O ATOM 423 CB CYS B 7 1.227 7.349 -13.719 1.00 0.00 C ATOM 424 SG CYS B 7 2.677 8.320 -13.211 1.00 0.00 S ATOM 0 H CYS B 7 2.124 4.771 -13.244 1.00 0.00 H new ATOM 0 HA CYS B 7 0.377 6.693 -11.829 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.454 6.881 -14.677 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.402 8.040 -13.890 1.00 0.00 H new ATOM 429 N GLY B 8 -1.652 5.792 -13.034 1.00 0.00 N ATOM 430 CA GLY B 8 -2.881 5.384 -13.735 1.00 0.00 C ATOM 431 C GLY B 8 -2.995 3.876 -13.966 1.00 0.00 C ATOM 432 O GLY B 8 -2.928 3.074 -13.034 1.00 0.00 O ATOM 0 H GLY B 8 -1.838 6.349 -12.200 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.744 5.719 -13.159 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.924 5.893 -14.698 1.00 0.00 H new ATOM 436 N SER B 9 -3.157 3.480 -15.227 1.00 0.00 N ATOM 437 CA SER B 9 -3.285 2.076 -15.646 1.00 0.00 C ATOM 438 C SER B 9 -2.055 1.239 -15.269 1.00 0.00 C ATOM 439 O SER B 9 -2.197 0.096 -14.849 1.00 0.00 O ATOM 440 CB SER B 9 -3.524 2.022 -17.163 1.00 0.00 C ATOM 441 OG SER B 9 -2.576 2.816 -17.874 1.00 0.00 O ATOM 0 H SER B 9 -3.205 4.136 -16.006 1.00 0.00 H new ATOM 0 HA SER B 9 -4.134 1.643 -15.117 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.463 0.989 -17.505 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.532 2.372 -17.386 1.00 0.00 H new ATOM 0 HG SER B 9 -2.756 2.758 -18.836 1.00 0.00 H new ATOM 447 N HIS B 10 -0.851 1.814 -15.319 1.00 0.00 N ATOM 448 CA HIS B 10 0.384 1.125 -14.937 1.00 0.00 C ATOM 449 C HIS B 10 0.429 0.832 -13.425 1.00 0.00 C ATOM 450 O HIS B 10 0.841 -0.256 -13.018 1.00 0.00 O ATOM 451 CB HIS B 10 1.586 1.980 -15.367 1.00 0.00 C ATOM 452 CG HIS B 10 1.549 2.431 -16.811 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.603 3.733 -17.252 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.450 1.632 -17.919 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.538 3.718 -18.594 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.443 2.453 -19.055 1.00 0.00 N ATOM 0 H HIS B 10 -0.705 2.775 -15.627 1.00 0.00 H new ATOM 0 HA HIS B 10 0.420 0.161 -15.445 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.638 2.860 -14.726 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.500 1.410 -15.201 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.388 0.554 -17.918 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.559 4.599 -19.219 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.379 2.156 -20.029 1.00 0.00 H new ATOM 464 N LEU B 11 -0.063 1.766 -12.594 1.00 0.00 N ATOM 465 CA LEU B 11 -0.238 1.560 -11.153 1.00 0.00 C ATOM 466 C LEU B 11 -1.331 0.518 -10.869 1.00 0.00 C ATOM 467 O LEU B 11 -1.112 -0.376 -10.056 1.00 0.00 O ATOM 468 CB LEU B 11 -0.538 2.914 -10.486 1.00 0.00 C ATOM 469 CG LEU B 11 -0.796 2.843 -8.966 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.379 2.258 -8.170 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.095 4.253 -8.462 1.00 0.00 C ATOM 0 H LEU B 11 -0.352 2.692 -12.910 1.00 0.00 H new ATOM 0 HA LEU B 11 0.682 1.160 -10.727 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.301 3.586 -10.667 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.410 3.355 -10.968 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.639 2.170 -8.810 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.127 2.239 -7.110 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.582 1.243 -8.513 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.264 2.876 -8.321 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.280 4.224 -7.388 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.242 4.901 -8.666 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.976 4.642 -8.972 1.00 0.00 H new ATOM 483 N VAL B 12 -2.475 0.599 -11.554 1.00 0.00 N ATOM 484 CA VAL B 12 -3.581 -0.378 -11.422 1.00 0.00 C ATOM 485 C VAL B 12 -3.135 -1.800 -11.806 1.00 0.00 C ATOM 486 O VAL B 12 -3.504 -2.756 -11.126 1.00 0.00 O ATOM 487 CB VAL B 12 -4.826 0.078 -12.223 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.916 -0.994 -12.357 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.458 1.308 -11.551 1.00 0.00 C ATOM 0 H VAL B 12 -2.670 1.345 -12.222 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.867 -0.415 -10.371 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.459 0.301 -13.225 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.752 -0.593 -12.931 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.508 -1.865 -12.869 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.263 -1.286 -11.366 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.333 1.624 -12.119 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.758 1.053 -10.534 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.732 2.120 -11.522 1.00 0.00 H new ATOM 499 N GLU B 13 -2.299 -1.941 -12.841 1.00 0.00 N ATOM 500 CA GLU B 13 -1.684 -3.214 -13.226 1.00 0.00 C ATOM 501 C GLU B 13 -0.657 -3.693 -12.186 1.00 0.00 C ATOM 502 O GLU B 13 -0.683 -4.864 -11.812 1.00 0.00 O ATOM 503 CB GLU B 13 -1.014 -3.063 -14.601 1.00 0.00 C ATOM 504 CG GLU B 13 -2.013 -3.057 -15.768 1.00 0.00 C ATOM 505 CD GLU B 13 -2.662 -4.433 -15.997 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.984 -5.350 -16.517 1.00 0.00 O ATOM 507 OE2 GLU B 13 -3.864 -4.595 -15.680 1.00 0.00 O ATOM 0 H GLU B 13 -2.028 -1.163 -13.442 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.470 -3.967 -13.277 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.441 -2.136 -14.618 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.305 -3.879 -14.743 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.792 -2.320 -15.571 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.501 -2.745 -16.678 1.00 0.00 H new ATOM 514 N ALA B 14 0.210 -2.813 -11.668 1.00 0.00 N ATOM 515 CA ALA B 14 1.174 -3.174 -10.621 1.00 0.00 C ATOM 516 C ALA B 14 0.481 -3.650 -9.328 1.00 0.00 C ATOM 517 O ALA B 14 0.862 -4.680 -8.767 1.00 0.00 O ATOM 518 CB ALA B 14 2.109 -1.980 -10.386 1.00 0.00 C ATOM 0 H ALA B 14 0.263 -1.837 -11.961 1.00 0.00 H new ATOM 0 HA ALA B 14 1.766 -4.027 -10.953 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.832 -2.231 -9.610 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.636 -1.743 -11.310 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.524 -1.116 -10.070 1.00 0.00 H new ATOM 524 N LEU B 15 -0.577 -2.953 -8.897 1.00 0.00 N ATOM 525 CA LEU B 15 -1.454 -3.359 -7.793 1.00 0.00 C ATOM 526 C LEU B 15 -2.026 -4.757 -8.038 1.00 0.00 C ATOM 527 O LEU B 15 -1.808 -5.655 -7.231 1.00 0.00 O ATOM 528 CB LEU B 15 -2.579 -2.321 -7.623 1.00 0.00 C ATOM 529 CG LEU B 15 -2.132 -1.008 -6.951 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.182 0.091 -7.167 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.927 -1.205 -5.443 1.00 0.00 C ATOM 0 H LEU B 15 -0.854 -2.066 -9.318 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.872 -3.402 -6.872 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.996 -2.090 -8.603 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.380 -2.764 -7.032 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.188 -0.711 -7.407 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.850 1.011 -6.686 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.311 0.266 -8.235 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.132 -0.223 -6.734 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.612 -0.264 -4.993 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.863 -1.530 -4.988 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.161 -1.962 -5.276 1.00 0.00 H new ATOM 543 N TYR B 16 -2.673 -4.981 -9.184 1.00 0.00 N ATOM 544 CA TYR B 16 -3.221 -6.291 -9.563 1.00 0.00 C ATOM 545 C TYR B 16 -2.164 -7.413 -9.538 1.00 0.00 C ATOM 546 O TYR B 16 -2.441 -8.512 -9.054 1.00 0.00 O ATOM 547 CB TYR B 16 -3.863 -6.179 -10.956 1.00 0.00 C ATOM 548 CG TYR B 16 -4.380 -7.497 -11.504 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.536 -8.086 -10.960 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.676 -8.154 -12.532 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.994 -9.326 -11.445 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.126 -9.394 -13.023 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.289 -9.985 -12.478 1.00 0.00 C ATOM 554 OH TYR B 16 -5.736 -11.185 -12.948 1.00 0.00 O ATOM 0 H TYR B 16 -2.834 -4.255 -9.882 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.972 -6.568 -8.823 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.688 -5.468 -10.909 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.130 -5.771 -11.651 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.074 -7.586 -10.168 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.786 -7.704 -12.946 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.884 -9.774 -11.028 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.585 -9.892 -13.814 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.138 -11.502 -13.657 1.00 0.00 H new ATOM 564 N LEU B 17 -0.943 -7.136 -10.010 1.00 0.00 N ATOM 565 CA LEU B 17 0.155 -8.105 -10.067 1.00 0.00 C ATOM 566 C LEU B 17 0.807 -8.377 -8.705 1.00 0.00 C ATOM 567 O LEU B 17 1.196 -9.516 -8.447 1.00 0.00 O ATOM 568 CB LEU B 17 1.195 -7.638 -11.103 1.00 0.00 C ATOM 569 CG LEU B 17 0.715 -7.729 -12.569 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.716 -7.000 -13.475 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.567 -9.186 -13.038 1.00 0.00 C ATOM 0 H LEU B 17 -0.687 -6.216 -10.369 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.271 -9.060 -10.375 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.469 -6.606 -10.886 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.098 -8.238 -10.990 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.267 -7.260 -12.629 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.381 -7.062 -14.511 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.782 -5.954 -13.177 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.697 -7.466 -13.382 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.228 -9.202 -14.074 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.530 -9.692 -12.964 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.161 -9.698 -12.410 1.00 0.00 H new ATOM 583 N VAL B 18 0.897 -7.376 -7.827 1.00 0.00 N ATOM 584 CA VAL B 18 1.392 -7.551 -6.446 1.00 0.00 C ATOM 585 C VAL B 18 0.356 -8.288 -5.590 1.00 0.00 C ATOM 586 O VAL B 18 0.711 -9.178 -4.819 1.00 0.00 O ATOM 587 CB VAL B 18 1.793 -6.204 -5.800 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.019 -6.297 -4.280 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.093 -5.684 -6.441 1.00 0.00 C ATOM 0 H VAL B 18 0.630 -6.416 -8.047 1.00 0.00 H new ATOM 0 HA VAL B 18 2.294 -8.161 -6.496 1.00 0.00 H new ATOM 0 HB VAL B 18 0.957 -5.526 -5.975 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.297 -5.317 -3.893 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.102 -6.631 -3.796 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.818 -7.009 -4.074 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.371 -4.735 -5.982 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.891 -6.410 -6.285 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.939 -5.539 -7.510 1.00 0.00 H new ATOM 599 N CYS B 19 -0.926 -7.939 -5.725 1.00 0.00 N ATOM 600 CA CYS B 19 -1.988 -8.466 -4.862 1.00 0.00 C ATOM 601 C CYS B 19 -2.517 -9.831 -5.308 1.00 0.00 C ATOM 602 O CYS B 19 -2.850 -10.660 -4.456 1.00 0.00 O ATOM 603 CB CYS B 19 -3.125 -7.441 -4.783 1.00 0.00 C ATOM 604 SG CYS B 19 -2.622 -5.855 -4.073 1.00 0.00 S ATOM 0 H CYS B 19 -1.257 -7.285 -6.434 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.555 -8.628 -3.875 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.521 -7.272 -5.784 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.936 -7.856 -4.185 1.00 0.00 H new ATOM 609 N GLY B 20 -2.593 -10.079 -6.619 1.00 0.00 N ATOM 610 CA GLY B 20 -3.159 -11.309 -7.187 1.00 0.00 C ATOM 611 C GLY B 20 -4.642 -11.463 -6.837 1.00 0.00 C ATOM 612 O GLY B 20 -5.423 -10.518 -6.964 1.00 0.00 O ATOM 0 H GLY B 20 -2.259 -9.424 -7.326 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -3.040 -11.298 -8.270 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.605 -12.171 -6.814 1.00 0.00 H new ATOM 616 N GLU B 21 -5.020 -12.648 -6.358 1.00 0.00 N ATOM 617 CA GLU B 21 -6.393 -12.995 -5.952 1.00 0.00 C ATOM 618 C GLU B 21 -6.916 -12.155 -4.759 1.00 0.00 C ATOM 619 O GLU B 21 -8.129 -12.063 -4.554 1.00 0.00 O ATOM 620 CB GLU B 21 -6.420 -14.503 -5.635 1.00 0.00 C ATOM 621 CG GLU B 21 -7.816 -15.147 -5.566 1.00 0.00 C ATOM 622 CD GLU B 21 -8.524 -15.148 -6.931 1.00 0.00 C ATOM 623 OE1 GLU B 21 -8.131 -15.939 -7.821 1.00 0.00 O ATOM 624 OE2 GLU B 21 -9.487 -14.371 -7.123 1.00 0.00 O ATOM 0 H GLU B 21 -4.364 -13.420 -6.236 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.070 -12.759 -6.773 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.837 -15.025 -6.393 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -5.919 -14.664 -4.681 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -7.724 -16.172 -5.206 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.427 -14.608 -4.842 1.00 0.00 H new ATOM 631 N ARG B 22 -6.026 -11.517 -3.984 1.00 0.00 N ATOM 632 CA ARG B 22 -6.384 -10.727 -2.788 1.00 0.00 C ATOM 633 C ARG B 22 -7.202 -9.462 -3.098 1.00 0.00 C ATOM 634 O ARG B 22 -7.876 -8.946 -2.202 1.00 0.00 O ATOM 635 CB ARG B 22 -5.112 -10.345 -2.006 1.00 0.00 C ATOM 636 CG ARG B 22 -4.345 -11.575 -1.483 1.00 0.00 C ATOM 637 CD ARG B 22 -3.076 -11.189 -0.710 1.00 0.00 C ATOM 638 NE ARG B 22 -1.985 -10.756 -1.603 1.00 0.00 N ATOM 639 CZ ARG B 22 -0.772 -10.376 -1.207 1.00 0.00 C ATOM 640 NH1 ARG B 22 -0.424 -10.304 0.060 1.00 0.00 N ATOM 641 NH2 ARG B 22 0.163 -10.055 -2.065 1.00 0.00 N ATOM 0 H ARG B 22 -5.023 -11.533 -4.170 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.026 -11.369 -2.184 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.456 -9.760 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.385 -9.707 -1.165 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -4.999 -12.159 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.075 -12.215 -2.323 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.310 -10.386 -0.010 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.741 -12.041 -0.118 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.175 -10.747 -2.605 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.096 -10.545 0.788 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.518 -10.007 0.314 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.029 -10.092 -3.066 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.083 -9.767 -1.732 1.00 0.00 H new ATOM 655 N GLY B 23 -7.141 -8.943 -4.333 1.00 0.00 N ATOM 656 CA GLY B 23 -7.745 -7.664 -4.733 1.00 0.00 C ATOM 657 C GLY B 23 -6.978 -6.461 -4.170 1.00 0.00 C ATOM 658 O GLY B 23 -5.964 -6.628 -3.493 1.00 0.00 O ATOM 0 H GLY B 23 -6.659 -9.412 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.770 -7.600 -5.821 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.778 -7.628 -4.388 1.00 0.00 H new ATOM 662 N PHE B 24 -7.462 -5.246 -4.447 1.00 0.00 N ATOM 663 CA PHE B 24 -6.825 -3.986 -4.038 1.00 0.00 C ATOM 664 C PHE B 24 -7.786 -2.788 -4.038 1.00 0.00 C ATOM 665 O PHE B 24 -8.853 -2.823 -4.658 1.00 0.00 O ATOM 666 CB PHE B 24 -5.612 -3.710 -4.942 1.00 0.00 C ATOM 667 CG PHE B 24 -5.939 -3.573 -6.419 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.963 -4.718 -7.244 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.214 -2.308 -6.975 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.288 -4.596 -8.606 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.503 -2.187 -8.344 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.546 -3.333 -9.158 1.00 0.00 C ATOM 0 H PHE B 24 -8.325 -5.106 -4.972 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.502 -4.108 -3.004 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.126 -2.794 -4.605 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.891 -4.518 -4.817 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.732 -5.688 -6.829 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.203 -1.429 -6.347 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.339 -5.477 -9.229 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.692 -1.214 -8.772 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.778 -3.240 -10.209 1.00 0.00 H new ATOM 682 N PHE B 25 -7.361 -1.706 -3.381 1.00 0.00 N ATOM 683 CA PHE B 25 -8.028 -0.407 -3.396 1.00 0.00 C ATOM 684 C PHE B 25 -7.000 0.730 -3.312 1.00 0.00 C ATOM 685 O PHE B 25 -6.234 0.834 -2.353 1.00 0.00 O ATOM 686 CB PHE B 25 -9.044 -0.321 -2.245 1.00 0.00 C ATOM 687 CG PHE B 25 -9.736 1.028 -2.147 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.783 1.347 -3.030 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.315 1.974 -1.189 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.413 2.603 -2.955 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.942 3.230 -1.116 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.994 3.544 -1.996 1.00 0.00 C ATOM 0 H PHE B 25 -6.518 -1.713 -2.807 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.567 -0.299 -4.337 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.797 -1.098 -2.377 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.534 -0.528 -1.304 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.104 0.626 -3.767 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.510 1.733 -0.511 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.218 2.845 -3.633 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.616 3.954 -0.384 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.480 4.507 -1.936 1.00 0.00 H new