USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 294 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=-0.00403 X(o=-0.004,f=-0.16) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -1.47! 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= -0.237 K(o=-0.24,f=-2.4!) 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= -1.79 K(o=-1.8,f=-3.9) USER MOD Single : B 5 HIS : no HE2:sc= -6.77! C(o=-6.8!,f=-9.3!) 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 153:sc= -5.29! USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.479 2.911 -4.884 1.00 0.00 N ATOM 30 CA VAL A 3 -4.379 3.680 -6.156 1.00 0.00 C ATOM 31 C VAL A 3 -4.318 5.176 -5.845 1.00 0.00 C ATOM 32 O VAL A 3 -3.553 5.911 -6.436 1.00 0.00 O ATOM 33 CB VAL A 3 -5.607 3.396 -7.022 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.429 4.059 -8.389 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.768 1.886 -7.206 1.00 0.00 C ATOM 0 HA VAL A 3 -3.477 3.380 -6.689 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.495 3.797 -6.534 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.303 3.858 -9.008 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.316 5.135 -8.259 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.540 3.657 -8.875 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.644 1.686 -7.823 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.881 1.482 -7.693 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.895 1.412 -6.233 1.00 0.00 H new ATOM 45 N GLU A 4 -5.122 5.636 -4.925 1.00 0.00 N ATOM 46 CA GLU A 4 -5.112 7.086 -4.584 1.00 0.00 C ATOM 47 C GLU A 4 -3.845 7.422 -3.793 1.00 0.00 C ATOM 48 O GLU A 4 -3.606 8.562 -3.449 1.00 0.00 O ATOM 49 CB GLU A 4 -6.345 7.422 -3.742 1.00 0.00 C ATOM 50 CG GLU A 4 -7.611 7.064 -4.523 1.00 0.00 C ATOM 51 CD GLU A 4 -8.679 8.132 -4.281 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.309 9.258 -3.989 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.850 7.808 -4.392 1.00 0.00 O ATOM 0 H GLU A 4 -5.785 5.070 -4.395 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.129 7.672 -5.503 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.317 6.871 -2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.348 8.483 -3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.387 6.993 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.980 6.088 -4.210 1.00 0.00 H new ATOM 60 N GLN A 5 -3.031 6.443 -3.502 1.00 0.00 N ATOM 61 CA GLN A 5 -1.784 6.725 -2.735 1.00 0.00 C ATOM 62 C GLN A 5 -0.580 6.728 -3.684 1.00 0.00 C ATOM 63 O GLN A 5 0.264 7.601 -3.616 1.00 0.00 O ATOM 64 CB GLN A 5 -1.590 5.660 -1.650 1.00 0.00 C ATOM 65 CG GLN A 5 -2.300 6.101 -0.369 1.00 0.00 C ATOM 66 CD GLN A 5 -1.270 6.654 0.617 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.358 5.957 1.014 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.377 7.887 1.032 1.00 0.00 N ATOM 0 H GLN A 5 -3.174 5.467 -3.760 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.868 7.704 -2.263 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.989 4.704 -1.989 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.528 5.512 -1.457 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.047 6.862 -0.597 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.829 5.258 0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.143 8.473 0.699 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.695 8.265 1.689 1.00 0.00 H new ATOM 77 N CYS A 6 -0.491 5.774 -4.578 1.00 0.00 N ATOM 78 CA CYS A 6 0.665 5.762 -5.518 1.00 0.00 C ATOM 79 C CYS A 6 0.310 6.584 -6.755 1.00 0.00 C ATOM 80 O CYS A 6 1.164 6.931 -7.550 1.00 0.00 O ATOM 81 CB CYS A 6 1.007 4.325 -5.932 1.00 0.00 C ATOM 82 SG CYS A 6 1.238 3.294 -4.458 1.00 0.00 S ATOM 0 H CYS A 6 -1.161 5.014 -4.695 1.00 0.00 H new ATOM 0 HA CYS A 6 1.534 6.194 -5.021 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.208 3.916 -6.551 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.914 4.318 -6.537 1.00 0.00 H new ATOM 87 N CYS A 7 -0.941 6.916 -6.913 1.00 0.00 N ATOM 88 CA CYS A 7 -1.348 7.733 -8.085 1.00 0.00 C ATOM 89 C CYS A 7 -1.443 9.195 -7.644 1.00 0.00 C ATOM 90 O CYS A 7 -1.524 10.098 -8.454 1.00 0.00 O ATOM 91 CB CYS A 7 -2.704 7.244 -8.608 1.00 0.00 C ATOM 92 SG CYS A 7 -3.128 8.098 -10.150 1.00 0.00 S ATOM 0 H CYS A 7 -1.698 6.656 -6.280 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.616 7.639 -8.887 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.669 6.168 -8.778 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.476 7.424 -7.860 1.00 0.00 H new ATOM 97 N THR A 8 -1.409 9.434 -6.358 1.00 0.00 N ATOM 98 CA THR A 8 -1.469 10.831 -5.853 1.00 0.00 C ATOM 99 C THR A 8 -0.036 11.324 -5.639 1.00 0.00 C ATOM 100 O THR A 8 0.269 12.488 -5.809 1.00 0.00 O ATOM 101 CB THR A 8 -2.235 10.866 -4.526 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.576 12.209 -4.214 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.360 10.285 -3.412 1.00 0.00 C ATOM 0 H THR A 8 -1.342 8.716 -5.636 1.00 0.00 H new ATOM 0 HA THR A 8 -1.983 11.471 -6.570 1.00 0.00 H new ATOM 0 HB THR A 8 -3.144 10.272 -4.615 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.067 12.233 -3.366 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.906 10.311 -2.469 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.101 9.254 -3.653 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.449 10.876 -3.319 1.00 0.00 H new ATOM 111 N SER A 9 0.848 10.431 -5.275 1.00 0.00 N ATOM 112 CA SER A 9 2.270 10.820 -5.058 1.00 0.00 C ATOM 113 C SER A 9 3.169 9.853 -5.831 1.00 0.00 C ATOM 114 O SER A 9 2.756 9.254 -6.804 1.00 0.00 O ATOM 115 CB SER A 9 2.603 10.748 -3.567 1.00 0.00 C ATOM 116 OG SER A 9 1.582 11.399 -2.825 1.00 0.00 O ATOM 0 H SER A 9 0.643 9.444 -5.118 1.00 0.00 H new ATOM 0 HA SER A 9 2.431 11.839 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.690 9.708 -3.252 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.566 11.221 -3.375 1.00 0.00 H new ATOM 0 HG SER A 9 1.792 11.353 -1.869 1.00 0.00 H new ATOM 122 N ILE A 10 4.393 9.690 -5.410 1.00 0.00 N ATOM 123 CA ILE A 10 5.304 8.756 -6.131 1.00 0.00 C ATOM 124 C ILE A 10 5.035 7.328 -5.663 1.00 0.00 C ATOM 125 O ILE A 10 4.743 6.449 -6.451 1.00 0.00 O ATOM 126 CB ILE A 10 6.760 9.137 -5.843 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.115 10.411 -6.634 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.688 7.979 -6.239 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.743 10.054 -7.985 1.00 0.00 C ATOM 0 H ILE A 10 4.801 10.160 -4.602 1.00 0.00 H new ATOM 0 HA ILE A 10 5.125 8.822 -7.204 1.00 0.00 H new ATOM 0 HB ILE A 10 6.888 9.332 -4.778 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.217 11.009 -6.792 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.808 11.022 -6.056 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.722 8.255 -6.032 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.427 7.091 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.574 7.769 -7.302 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.986 10.968 -8.526 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.653 9.477 -7.822 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.038 9.463 -8.569 1.00 0.00 H new ATOM 141 N CYS A 11 5.127 7.093 -4.389 1.00 0.00 N ATOM 142 CA CYS A 11 4.868 5.721 -3.863 1.00 0.00 C ATOM 143 C CYS A 11 5.872 4.744 -4.477 1.00 0.00 C ATOM 144 O CYS A 11 6.350 4.940 -5.577 1.00 0.00 O ATOM 145 CB CYS A 11 3.443 5.322 -4.238 1.00 0.00 C ATOM 146 SG CYS A 11 3.183 3.555 -3.969 1.00 0.00 S ATOM 0 H CYS A 11 5.370 7.789 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 11 4.980 5.700 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.731 5.894 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.254 5.567 -5.283 1.00 0.00 H new ATOM 151 N SER A 12 6.208 3.697 -3.772 1.00 0.00 N ATOM 152 CA SER A 12 7.194 2.723 -4.318 1.00 0.00 C ATOM 153 C SER A 12 6.606 1.309 -4.308 1.00 0.00 C ATOM 154 O SER A 12 5.645 1.021 -3.617 1.00 0.00 O ATOM 155 CB SER A 12 8.458 2.749 -3.459 1.00 0.00 C ATOM 156 OG SER A 12 8.109 3.086 -2.123 1.00 0.00 O ATOM 0 H SER A 12 5.844 3.475 -2.845 1.00 0.00 H new ATOM 0 HA SER A 12 7.434 3.000 -5.344 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.949 1.776 -3.485 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.167 3.475 -3.856 1.00 0.00 H new ATOM 0 HG SER A 12 8.917 3.102 -1.568 1.00 0.00 H new ATOM 162 N LEU A 13 7.184 0.422 -5.072 1.00 0.00 N ATOM 163 CA LEU A 13 6.673 -0.974 -5.113 1.00 0.00 C ATOM 164 C LEU A 13 6.810 -1.607 -3.727 1.00 0.00 C ATOM 165 O LEU A 13 6.249 -2.649 -3.451 1.00 0.00 O ATOM 166 CB LEU A 13 7.469 -1.780 -6.141 1.00 0.00 C ATOM 167 CG LEU A 13 8.894 -2.012 -5.640 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.355 -3.398 -6.082 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.822 -0.953 -6.237 1.00 0.00 C ATOM 0 H LEU A 13 7.990 0.606 -5.670 1.00 0.00 H new ATOM 0 HA LEU A 13 5.622 -0.972 -5.401 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.979 -2.737 -6.322 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.492 -1.248 -7.092 1.00 0.00 H new ATOM 0 HG LEU A 13 8.919 -1.943 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.371 -3.573 -5.729 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.690 -4.153 -5.663 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.333 -3.459 -7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.839 -1.117 -5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.803 -1.024 -7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.486 0.038 -5.932 1.00 0.00 H new ATOM 181 N TYR A 14 7.544 -0.977 -2.845 1.00 0.00 N ATOM 182 CA TYR A 14 7.703 -1.537 -1.477 1.00 0.00 C ATOM 183 C TYR A 14 6.335 -1.563 -0.816 1.00 0.00 C ATOM 184 O TYR A 14 5.940 -2.531 -0.197 1.00 0.00 O ATOM 185 CB TYR A 14 8.652 -0.652 -0.663 1.00 0.00 C ATOM 186 CG TYR A 14 9.841 -1.470 -0.206 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.967 -1.598 -1.033 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.819 -2.106 1.045 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.065 -2.357 -0.610 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.918 -2.865 1.466 1.00 0.00 C ATOM 191 CZ TYR A 14 12.041 -2.990 0.639 1.00 0.00 C ATOM 192 OH TYR A 14 13.124 -3.738 1.054 1.00 0.00 O ATOM 0 H TYR A 14 8.038 -0.101 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 14 8.119 -2.543 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.988 0.191 -1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.130 -0.238 0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.987 -1.111 -1.997 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.953 -2.010 1.684 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.931 -2.454 -1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.899 -3.354 2.429 1.00 0.00 H new ATOM 0 HH TYR A 14 12.945 -4.108 1.944 1.00 0.00 H new ATOM 202 N GLN A 15 5.601 -0.502 -0.966 1.00 0.00 N ATOM 203 CA GLN A 15 4.242 -0.449 -0.375 1.00 0.00 C ATOM 204 C GLN A 15 3.301 -1.262 -1.259 1.00 0.00 C ATOM 205 O GLN A 15 2.231 -1.666 -0.847 1.00 0.00 O ATOM 206 CB GLN A 15 3.761 1.003 -0.307 1.00 0.00 C ATOM 207 CG GLN A 15 4.663 1.800 0.640 1.00 0.00 C ATOM 208 CD GLN A 15 3.851 2.916 1.300 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.698 3.119 0.975 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.408 3.654 2.221 1.00 0.00 N ATOM 0 H GLN A 15 5.885 0.335 -1.475 1.00 0.00 H new ATOM 0 HA GLN A 15 4.258 -0.860 0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.777 1.449 -1.302 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.729 1.039 0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.081 1.141 1.401 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.503 2.224 0.089 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.376 3.484 2.494 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.875 4.401 2.667 1.00 0.00 H new ATOM 219 N LEU A 16 3.702 -1.514 -2.477 1.00 0.00 N ATOM 220 CA LEU A 16 2.852 -2.309 -3.397 1.00 0.00 C ATOM 221 C LEU A 16 2.837 -3.767 -2.936 1.00 0.00 C ATOM 222 O LEU A 16 1.961 -4.532 -3.286 1.00 0.00 O ATOM 223 CB LEU A 16 3.443 -2.229 -4.802 1.00 0.00 C ATOM 224 CG LEU A 16 2.929 -0.973 -5.508 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.648 -0.814 -6.849 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.425 -1.105 -5.751 1.00 0.00 C ATOM 0 H LEU A 16 4.588 -1.199 -2.872 1.00 0.00 H new ATOM 0 HA LEU A 16 1.835 -1.918 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.531 -2.208 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.169 -3.116 -5.373 1.00 0.00 H new ATOM 0 HG LEU A 16 3.122 -0.100 -4.884 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.283 0.081 -7.354 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.721 -0.722 -6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.453 -1.687 -7.472 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.058 -0.210 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.233 -1.977 -6.376 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.911 -1.221 -4.797 1.00 0.00 H new ATOM 238 N GLU A 17 3.809 -4.154 -2.158 1.00 0.00 N ATOM 239 CA GLU A 17 3.863 -5.562 -1.673 1.00 0.00 C ATOM 240 C GLU A 17 2.683 -5.827 -0.741 1.00 0.00 C ATOM 241 O GLU A 17 2.139 -6.913 -0.700 1.00 0.00 O ATOM 242 CB GLU A 17 5.173 -5.793 -0.916 1.00 0.00 C ATOM 243 CG GLU A 17 5.918 -6.979 -1.533 1.00 0.00 C ATOM 244 CD GLU A 17 5.249 -8.285 -1.100 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.512 -8.723 0.009 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.486 -8.825 -1.884 1.00 0.00 O ATOM 0 H GLU A 17 4.570 -3.555 -1.836 1.00 0.00 H new ATOM 0 HA GLU A 17 3.812 -6.240 -2.525 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.793 -4.898 -0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.968 -5.987 0.137 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.913 -6.899 -2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.961 -6.971 -1.217 1.00 0.00 H new ATOM 253 N ASN A 18 2.283 -4.837 0.001 1.00 0.00 N ATOM 254 CA ASN A 18 1.138 -5.015 0.934 1.00 0.00 C ATOM 255 C ASN A 18 -0.168 -5.073 0.137 1.00 0.00 C ATOM 256 O ASN A 18 -1.235 -5.246 0.691 1.00 0.00 O ATOM 257 CB ASN A 18 1.095 -3.834 1.904 1.00 0.00 C ATOM 258 CG ASN A 18 1.741 -4.238 3.230 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.079 -4.751 4.110 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.016 -4.029 3.409 1.00 0.00 N ATOM 0 H ASN A 18 2.701 -3.907 0.002 1.00 0.00 H new ATOM 0 HA ASN A 18 1.259 -5.944 1.492 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.620 -2.980 1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.063 -3.523 2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.458 -4.296 4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.571 -3.598 2.669 1.00 0.00 H new ATOM 267 N TYR A 19 -0.092 -4.932 -1.158 1.00 0.00 N ATOM 268 CA TYR A 19 -1.325 -4.982 -1.987 1.00 0.00 C ATOM 269 C TYR A 19 -1.236 -6.166 -2.948 1.00 0.00 C ATOM 270 O TYR A 19 -1.723 -6.117 -4.060 1.00 0.00 O ATOM 271 CB TYR A 19 -1.452 -3.682 -2.781 1.00 0.00 C ATOM 272 CG TYR A 19 -1.592 -2.525 -1.823 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.779 -2.356 -1.097 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.535 -1.622 -1.655 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.908 -1.284 -0.204 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.664 -0.549 -0.762 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.850 -0.381 -0.036 1.00 0.00 C ATOM 278 OH TYR A 19 -1.976 0.674 0.844 1.00 0.00 O ATOM 0 H TYR A 19 0.774 -4.784 -1.677 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.198 -5.100 -1.346 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.575 -3.541 -3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.318 -3.729 -3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.594 -3.052 -1.226 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.380 -1.752 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.823 -1.154 0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.151 0.148 -0.634 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.151 1.203 0.841 1.00 0.00 H new ATOM 288 N CYS A 20 -0.611 -7.230 -2.525 1.00 0.00 N ATOM 289 CA CYS A 20 -0.482 -8.420 -3.409 1.00 0.00 C ATOM 290 C CYS A 20 -1.578 -9.433 -3.065 1.00 0.00 C ATOM 291 O CYS A 20 -2.695 -9.332 -3.533 1.00 0.00 O ATOM 292 CB CYS A 20 0.896 -9.054 -3.207 1.00 0.00 C ATOM 293 SG CYS A 20 2.107 -8.201 -4.248 1.00 0.00 S ATOM 0 H CYS A 20 -0.184 -7.326 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.590 -8.118 -4.451 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.189 -8.988 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.862 -10.113 -3.462 1.00 0.00 H new ATOM 298 N ASN A 21 -1.271 -10.407 -2.254 1.00 0.00 N ATOM 299 CA ASN A 21 -2.300 -11.421 -1.884 1.00 0.00 C ATOM 300 C ASN A 21 -2.225 -11.700 -0.382 1.00 0.00 C ATOM 301 O ASN A 21 -1.758 -10.834 0.339 1.00 0.00 O ATOM 302 CB ASN A 21 -2.040 -12.718 -2.653 1.00 0.00 C ATOM 303 CG ASN A 21 -2.919 -12.759 -3.903 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.812 -11.907 -4.764 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.792 -13.719 -4.041 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.636 -12.775 0.022 1.00 0.00 O ATOM 0 H ASN A 21 -0.353 -10.545 -1.831 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.290 -11.040 -2.136 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.989 -12.782 -2.933 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.253 -13.578 -2.018 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.384 -13.754 -4.871 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.882 -14.434 -3.319 1.00 0.00 H new ATOM 383 N HIS B 5 6.583 8.009 -10.515 1.00 0.00 N ATOM 384 CA HIS B 5 5.160 8.220 -10.132 1.00 0.00 C ATOM 385 C HIS B 5 4.301 7.106 -10.731 1.00 0.00 C ATOM 386 O HIS B 5 4.436 6.758 -11.888 1.00 0.00 O ATOM 387 CB HIS B 5 4.688 9.575 -10.661 1.00 0.00 C ATOM 388 CG HIS B 5 3.708 10.183 -9.695 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.362 9.891 -9.757 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.890 11.063 -8.663 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.772 10.590 -8.777 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.666 11.323 -8.082 1.00 0.00 N ATOM 0 HA HIS B 5 5.067 8.203 -9.046 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.541 10.240 -10.796 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.221 9.452 -11.638 1.00 0.00 H new ATOM 0 HD1 HIS B 5 1.904 9.265 -10.420 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.835 11.484 -8.354 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.712 10.569 -8.570 1.00 0.00 H new ATOM 400 N LEU B 6 3.420 6.541 -9.954 1.00 0.00 N ATOM 401 CA LEU B 6 2.555 5.450 -10.482 1.00 0.00 C ATOM 402 C LEU B 6 1.129 5.968 -10.625 1.00 0.00 C ATOM 403 O LEU B 6 0.825 7.066 -10.218 1.00 0.00 O ATOM 404 CB LEU B 6 2.577 4.268 -9.506 1.00 0.00 C ATOM 405 CG LEU B 6 3.817 3.404 -9.759 1.00 0.00 C ATOM 406 CD1 LEU B 6 5.025 4.301 -10.036 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.099 2.547 -8.523 1.00 0.00 C ATOM 0 H LEU B 6 3.262 6.787 -8.977 1.00 0.00 H new ATOM 0 HA LEU B 6 2.924 5.123 -11.454 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.581 4.633 -8.479 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.675 3.669 -9.627 1.00 0.00 H new ATOM 0 HG LEU B 6 3.638 2.761 -10.621 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.904 3.682 -10.215 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.828 4.915 -10.915 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.204 4.946 -9.176 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.981 1.931 -8.701 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.275 3.194 -7.664 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.242 1.904 -8.323 1.00 0.00 H new ATOM 419 N CYS B 7 0.258 5.183 -11.194 1.00 0.00 N ATOM 420 CA CYS B 7 -1.160 5.614 -11.363 1.00 0.00 C ATOM 421 C CYS B 7 -1.936 4.487 -12.063 1.00 0.00 C ATOM 422 O CYS B 7 -2.280 3.496 -11.450 1.00 0.00 O ATOM 423 CB CYS B 7 -1.227 6.904 -12.197 1.00 0.00 C ATOM 424 SG CYS B 7 -1.368 8.346 -11.108 1.00 0.00 S ATOM 0 H CYS B 7 0.469 4.252 -11.553 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.603 5.816 -10.388 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.334 6.992 -12.816 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.081 6.865 -12.873 1.00 0.00 H new ATOM 429 N GLY B 8 -2.203 4.609 -13.339 1.00 0.00 N ATOM 430 CA GLY B 8 -2.947 3.529 -14.045 1.00 0.00 C ATOM 431 C GLY B 8 -2.012 2.351 -14.311 1.00 0.00 C ATOM 432 O GLY B 8 -1.565 1.682 -13.401 1.00 0.00 O ATOM 0 H GLY B 8 -1.938 5.406 -13.917 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.795 3.204 -13.442 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.350 3.906 -14.985 1.00 0.00 H new ATOM 436 N SER B 9 -1.713 2.090 -15.554 1.00 0.00 N ATOM 437 CA SER B 9 -0.807 0.953 -15.879 1.00 0.00 C ATOM 438 C SER B 9 0.431 1.016 -14.984 1.00 0.00 C ATOM 439 O SER B 9 0.973 0.003 -14.590 1.00 0.00 O ATOM 440 CB SER B 9 -0.381 1.042 -17.344 1.00 0.00 C ATOM 441 OG SER B 9 -1.108 0.085 -18.102 1.00 0.00 O ATOM 0 H SER B 9 -2.057 2.615 -16.358 1.00 0.00 H new ATOM 0 HA SER B 9 -1.331 0.012 -15.710 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.567 2.045 -17.729 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.690 0.859 -17.435 1.00 0.00 H new ATOM 0 HG SER B 9 -0.839 0.140 -19.043 1.00 0.00 H new ATOM 447 N ASP B 10 0.885 2.196 -14.660 1.00 0.00 N ATOM 448 CA ASP B 10 2.090 2.312 -13.793 1.00 0.00 C ATOM 449 C ASP B 10 1.810 1.649 -12.442 1.00 0.00 C ATOM 450 O ASP B 10 2.610 0.880 -11.945 1.00 0.00 O ATOM 451 CB ASP B 10 2.437 3.789 -13.578 1.00 0.00 C ATOM 452 CG ASP B 10 2.244 4.556 -14.889 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.359 3.941 -15.935 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.985 5.747 -14.822 1.00 0.00 O ATOM 0 H ASP B 10 0.475 3.081 -14.957 1.00 0.00 H new ATOM 0 HA ASP B 10 2.931 1.815 -14.277 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.802 4.213 -12.800 1.00 0.00 H new ATOM 0 HB3 ASP B 10 3.468 3.885 -13.237 1.00 0.00 H new ATOM 459 N LEU B 11 0.684 1.934 -11.841 1.00 0.00 N ATOM 460 CA LEU B 11 0.376 1.306 -10.524 1.00 0.00 C ATOM 461 C LEU B 11 -0.082 -0.137 -10.753 1.00 0.00 C ATOM 462 O LEU B 11 0.105 -1.004 -9.918 1.00 0.00 O ATOM 463 CB LEU B 11 -0.743 2.106 -9.829 1.00 0.00 C ATOM 464 CG LEU B 11 -0.644 2.059 -8.284 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.814 1.249 -7.729 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.670 1.421 -7.808 1.00 0.00 C ATOM 0 H LEU B 11 -0.029 2.568 -12.202 1.00 0.00 H new ATOM 0 HA LEU B 11 1.264 1.308 -9.893 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.701 3.144 -10.160 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.711 1.712 -10.139 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.672 3.086 -7.920 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.748 1.213 -6.642 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.753 1.719 -8.021 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.777 0.235 -8.128 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.695 1.410 -6.718 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.735 0.400 -8.183 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.513 2.000 -8.184 1.00 0.00 H new ATOM 478 N VAL B 12 -0.675 -0.403 -11.887 1.00 0.00 N ATOM 479 CA VAL B 12 -1.142 -1.785 -12.181 1.00 0.00 C ATOM 480 C VAL B 12 0.048 -2.620 -12.658 1.00 0.00 C ATOM 481 O VAL B 12 0.458 -3.559 -12.004 1.00 0.00 O ATOM 482 CB VAL B 12 -2.219 -1.725 -13.271 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.342 -3.084 -13.972 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.563 -1.366 -12.633 1.00 0.00 C ATOM 0 H VAL B 12 -0.855 0.280 -12.622 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.564 -2.243 -11.286 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.939 -0.969 -14.005 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.110 -3.027 -14.743 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.388 -3.345 -14.429 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.616 -3.846 -13.243 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.332 -1.322 -13.404 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.830 -2.124 -11.897 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.485 -0.396 -12.143 1.00 0.00 H new ATOM 494 N GLU B 13 0.614 -2.279 -13.785 1.00 0.00 N ATOM 495 CA GLU B 13 1.785 -3.048 -14.288 1.00 0.00 C ATOM 496 C GLU B 13 2.742 -3.293 -13.121 1.00 0.00 C ATOM 497 O GLU B 13 3.474 -4.262 -13.095 1.00 0.00 O ATOM 498 CB GLU B 13 2.495 -2.249 -15.382 1.00 0.00 C ATOM 499 CG GLU B 13 1.617 -2.208 -16.634 1.00 0.00 C ATOM 500 CD GLU B 13 2.499 -2.056 -17.875 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.565 -2.649 -17.897 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.092 -1.350 -18.783 1.00 0.00 O ATOM 0 H GLU B 13 0.316 -1.503 -14.376 1.00 0.00 H new ATOM 0 HA GLU B 13 1.456 -4.000 -14.706 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.698 -1.236 -15.034 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.457 -2.705 -15.614 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.025 -3.121 -16.706 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.915 -1.377 -16.571 1.00 0.00 H new ATOM 509 N ALA B 14 2.727 -2.422 -12.149 1.00 0.00 N ATOM 510 CA ALA B 14 3.619 -2.602 -10.971 1.00 0.00 C ATOM 511 C ALA B 14 3.159 -3.833 -10.188 1.00 0.00 C ATOM 512 O ALA B 14 3.878 -4.806 -10.066 1.00 0.00 O ATOM 513 CB ALA B 14 3.539 -1.365 -10.074 1.00 0.00 C ATOM 0 H ALA B 14 2.134 -1.593 -12.121 1.00 0.00 H new ATOM 0 HA ALA B 14 4.649 -2.737 -11.303 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.192 -1.498 -9.212 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.855 -0.487 -10.637 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.513 -1.228 -9.734 1.00 0.00 H new ATOM 519 N LEU B 15 1.964 -3.805 -9.661 1.00 0.00 N ATOM 520 CA LEU B 15 1.465 -4.983 -8.895 1.00 0.00 C ATOM 521 C LEU B 15 1.681 -6.255 -9.717 1.00 0.00 C ATOM 522 O LEU B 15 2.174 -7.250 -9.225 1.00 0.00 O ATOM 523 CB LEU B 15 -0.028 -4.817 -8.616 1.00 0.00 C ATOM 524 CG LEU B 15 -0.243 -3.674 -7.625 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.623 -3.060 -7.853 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.157 -4.214 -6.196 1.00 0.00 C ATOM 0 H LEU B 15 1.315 -3.021 -9.727 1.00 0.00 H new ATOM 0 HA LEU B 15 2.009 -5.056 -7.953 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.561 -4.611 -9.544 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.437 -5.743 -8.212 1.00 0.00 H new ATOM 0 HG LEU B 15 0.525 -2.914 -7.773 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.779 -2.244 -7.147 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.687 -2.676 -8.871 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.389 -3.821 -7.703 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.310 -3.399 -5.489 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.925 -4.973 -6.047 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.826 -4.656 -6.033 1.00 0.00 H new ATOM 538 N TYR B 16 1.307 -6.228 -10.966 1.00 0.00 N ATOM 539 CA TYR B 16 1.479 -7.431 -11.830 1.00 0.00 C ATOM 540 C TYR B 16 2.919 -7.937 -11.735 1.00 0.00 C ATOM 541 O TYR B 16 3.163 -9.102 -11.487 1.00 0.00 O ATOM 542 CB TYR B 16 1.167 -7.061 -13.282 1.00 0.00 C ATOM 543 CG TYR B 16 0.012 -7.900 -13.786 1.00 0.00 C ATOM 544 CD1 TYR B 16 -0.111 -9.241 -13.390 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.936 -7.340 -14.654 1.00 0.00 C ATOM 546 CE1 TYR B 16 -1.178 -10.016 -13.861 1.00 0.00 C ATOM 547 CE2 TYR B 16 -2.003 -8.116 -15.124 1.00 0.00 C ATOM 548 CZ TYR B 16 -2.125 -9.455 -14.728 1.00 0.00 C ATOM 549 OH TYR B 16 -3.176 -10.219 -15.192 1.00 0.00 O ATOM 0 H TYR B 16 0.888 -5.421 -11.428 1.00 0.00 H new ATOM 0 HA TYR B 16 0.799 -8.215 -11.495 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.918 -6.002 -13.352 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.046 -7.223 -13.906 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.618 -9.675 -12.722 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.843 -6.309 -14.961 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.271 -11.048 -13.556 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.732 -7.682 -15.792 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.740 -9.676 -15.782 1.00 0.00 H new ATOM 559 N LEU B 17 3.878 -7.076 -11.943 1.00 0.00 N ATOM 560 CA LEU B 17 5.301 -7.514 -11.877 1.00 0.00 C ATOM 561 C LEU B 17 5.760 -7.576 -10.418 1.00 0.00 C ATOM 562 O LEU B 17 6.779 -8.158 -10.105 1.00 0.00 O ATOM 563 CB LEU B 17 6.176 -6.522 -12.647 1.00 0.00 C ATOM 564 CG LEU B 17 6.846 -7.237 -13.822 1.00 0.00 C ATOM 565 CD1 LEU B 17 6.261 -6.717 -15.138 1.00 0.00 C ATOM 566 CD2 LEU B 17 8.352 -6.964 -13.791 1.00 0.00 C ATOM 0 H LEU B 17 3.737 -6.088 -12.156 1.00 0.00 H new ATOM 0 HA LEU B 17 5.392 -8.504 -12.323 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.570 -5.692 -13.010 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.932 -6.099 -11.986 1.00 0.00 H new ATOM 0 HG LEU B 17 6.668 -8.310 -13.744 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.739 -7.227 -15.975 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.188 -6.909 -15.160 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.439 -5.645 -15.217 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.831 -7.473 -14.627 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.529 -5.891 -13.869 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.770 -7.333 -12.854 1.00 0.00 H new ATOM 578 N VAL B 18 5.019 -6.983 -9.523 1.00 0.00 N ATOM 579 CA VAL B 18 5.420 -7.014 -8.089 1.00 0.00 C ATOM 580 C VAL B 18 5.035 -8.364 -7.483 1.00 0.00 C ATOM 581 O VAL B 18 5.873 -9.106 -7.009 1.00 0.00 O ATOM 582 CB VAL B 18 4.703 -5.894 -7.332 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.033 -5.995 -5.844 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.173 -4.540 -7.863 1.00 0.00 C ATOM 0 H VAL B 18 4.155 -6.479 -9.722 1.00 0.00 H new ATOM 0 HA VAL B 18 6.498 -6.872 -8.011 1.00 0.00 H new ATOM 0 HB VAL B 18 3.627 -5.989 -7.475 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.523 -5.198 -5.303 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.702 -6.961 -5.463 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.109 -5.898 -5.703 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.663 -3.741 -7.325 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.249 -4.446 -7.718 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.942 -4.466 -8.926 1.00 0.00 H new ATOM 594 N CYS B 19 3.772 -8.686 -7.493 1.00 0.00 N ATOM 595 CA CYS B 19 3.328 -9.986 -6.916 1.00 0.00 C ATOM 596 C CYS B 19 3.678 -11.122 -7.879 1.00 0.00 C ATOM 597 O CYS B 19 4.500 -11.967 -7.583 1.00 0.00 O ATOM 598 CB CYS B 19 1.813 -9.953 -6.696 1.00 0.00 C ATOM 599 SG CYS B 19 1.323 -8.314 -6.107 1.00 0.00 S ATOM 0 H CYS B 19 3.027 -8.105 -7.876 1.00 0.00 H new ATOM 0 HA CYS B 19 3.832 -10.151 -5.964 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.295 -10.187 -7.626 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.524 -10.713 -5.970 1.00 0.00 H new ATOM 604 N GLY B 20 3.064 -11.150 -9.031 1.00 0.00 N ATOM 605 CA GLY B 20 3.364 -12.233 -10.007 1.00 0.00 C ATOM 606 C GLY B 20 2.695 -13.531 -9.554 1.00 0.00 C ATOM 607 O GLY B 20 1.496 -13.696 -9.672 1.00 0.00 O ATOM 0 H GLY B 20 2.368 -10.470 -9.337 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.005 -11.953 -10.998 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.442 -12.376 -10.087 1.00 0.00 H new ATOM 611 N GLU B 21 3.458 -14.455 -9.036 1.00 0.00 N ATOM 612 CA GLU B 21 2.864 -15.741 -8.574 1.00 0.00 C ATOM 613 C GLU B 21 1.758 -15.456 -7.556 1.00 0.00 C ATOM 614 O GLU B 21 0.607 -15.786 -7.762 1.00 0.00 O ATOM 615 CB GLU B 21 3.948 -16.597 -7.915 1.00 0.00 C ATOM 616 CG GLU B 21 4.982 -17.013 -8.962 1.00 0.00 C ATOM 617 CD GLU B 21 5.582 -18.367 -8.577 1.00 0.00 C ATOM 618 OE1 GLU B 21 6.553 -18.374 -7.841 1.00 0.00 O ATOM 619 OE2 GLU B 21 5.057 -19.373 -9.027 1.00 0.00 O ATOM 0 H GLU B 21 4.467 -14.374 -8.913 1.00 0.00 H new ATOM 0 HA GLU B 21 2.446 -16.274 -9.428 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.431 -16.037 -7.115 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.501 -17.481 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.515 -17.077 -9.945 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.768 -16.261 -9.031 1.00 0.00 H new ATOM 626 N ARG B 22 2.102 -14.846 -6.455 1.00 0.00 N ATOM 627 CA ARG B 22 1.080 -14.538 -5.415 1.00 0.00 C ATOM 628 C ARG B 22 -0.168 -13.944 -6.073 1.00 0.00 C ATOM 629 O ARG B 22 -1.279 -14.185 -5.645 1.00 0.00 O ATOM 630 CB ARG B 22 1.655 -13.527 -4.423 1.00 0.00 C ATOM 631 CG ARG B 22 2.782 -14.178 -3.620 1.00 0.00 C ATOM 632 CD ARG B 22 3.332 -13.173 -2.606 1.00 0.00 C ATOM 633 NE ARG B 22 3.124 -13.695 -1.226 1.00 0.00 N ATOM 634 CZ ARG B 22 3.017 -12.865 -0.225 1.00 0.00 C ATOM 635 NH1 ARG B 22 1.954 -12.116 -0.109 1.00 0.00 N ATOM 636 NH2 ARG B 22 3.973 -12.785 0.661 1.00 0.00 N ATOM 0 H ARG B 22 3.051 -14.547 -6.230 1.00 0.00 H new ATOM 0 HA ARG B 22 0.811 -15.456 -4.893 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.032 -12.654 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.872 -13.176 -3.751 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.411 -15.064 -3.105 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.577 -14.507 -4.289 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.394 -13.003 -2.786 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.831 -12.212 -2.722 1.00 0.00 H new ATOM 0 HE ARG B 22 3.065 -14.700 -1.064 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.207 -12.180 -0.801 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.870 -11.467 0.674 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.803 -13.371 0.570 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.890 -12.136 1.444 1.00 0.00 H new ATOM 650 N GLY B 23 0.006 -13.162 -7.102 1.00 0.00 N ATOM 651 CA GLY B 23 -1.172 -12.546 -7.776 1.00 0.00 C ATOM 652 C GLY B 23 -1.446 -11.177 -7.150 1.00 0.00 C ATOM 653 O GLY B 23 -0.641 -10.656 -6.405 1.00 0.00 O ATOM 0 H GLY B 23 0.912 -12.923 -7.505 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.982 -12.440 -8.844 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.045 -13.190 -7.670 1.00 0.00 H new ATOM 657 N PHE B 24 -2.577 -10.592 -7.437 1.00 0.00 N ATOM 658 CA PHE B 24 -2.893 -9.259 -6.843 1.00 0.00 C ATOM 659 C PHE B 24 -4.232 -8.751 -7.392 1.00 0.00 C ATOM 660 O PHE B 24 -4.554 -8.938 -8.548 1.00 0.00 O ATOM 661 CB PHE B 24 -1.755 -8.261 -7.165 1.00 0.00 C ATOM 662 CG PHE B 24 -2.114 -7.383 -8.360 1.00 0.00 C ATOM 663 CD1 PHE B 24 -1.850 -7.823 -9.666 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.717 -6.127 -8.158 1.00 0.00 C ATOM 665 CE1 PHE B 24 -2.184 -7.017 -10.761 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.051 -5.324 -9.258 1.00 0.00 C ATOM 667 CZ PHE B 24 -2.784 -5.769 -10.558 1.00 0.00 C ATOM 0 H PHE B 24 -3.293 -10.976 -8.054 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.976 -9.353 -5.760 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.560 -7.634 -6.295 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.836 -8.808 -7.375 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.388 -8.786 -9.827 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.922 -5.782 -7.155 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.978 -7.359 -11.765 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.515 -4.361 -9.102 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.041 -5.149 -11.404 1.00 0.00 H new ATOM 677 N PHE B 25 -5.004 -8.097 -6.568 1.00 0.00 N ATOM 678 CA PHE B 25 -6.313 -7.561 -7.032 1.00 0.00 C ATOM 679 C PHE B 25 -6.538 -6.187 -6.401 1.00 0.00 C ATOM 680 O PHE B 25 -6.469 -6.028 -5.199 1.00 0.00 O ATOM 681 CB PHE B 25 -7.439 -8.512 -6.614 1.00 0.00 C ATOM 682 CG PHE B 25 -7.339 -8.800 -5.135 1.00 0.00 C ATOM 683 CD1 PHE B 25 -6.424 -9.752 -4.667 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.163 -8.115 -4.231 1.00 0.00 C ATOM 685 CE1 PHE B 25 -6.334 -10.019 -3.295 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.072 -8.383 -2.859 1.00 0.00 C ATOM 687 CZ PHE B 25 -7.158 -9.336 -2.390 1.00 0.00 C ATOM 0 H PHE B 25 -4.783 -7.911 -5.590 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.310 -7.472 -8.118 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.407 -8.067 -6.843 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.373 -9.441 -7.181 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.789 -10.279 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.868 -7.381 -4.592 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.628 -10.752 -2.934 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.706 -7.855 -2.163 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.089 -9.544 -1.332 1.00 0.00 H new ATOM 697 N TYR B 26 -6.795 -5.190 -7.207 1.00 0.00 N ATOM 698 CA TYR B 26 -7.014 -3.818 -6.662 1.00 0.00 C ATOM 699 C TYR B 26 -7.852 -3.890 -5.383 1.00 0.00 C ATOM 700 O TYR B 26 -8.888 -4.524 -5.341 1.00 0.00 O ATOM 701 CB TYR B 26 -7.749 -2.971 -7.704 1.00 0.00 C ATOM 702 CG TYR B 26 -6.750 -2.133 -8.466 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.468 -2.635 -8.726 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.105 -0.853 -8.912 1.00 0.00 C ATOM 705 CE1 TYR B 26 -4.541 -1.858 -9.433 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.177 -0.076 -9.618 1.00 0.00 C ATOM 707 CZ TYR B 26 -4.895 -0.578 -9.878 1.00 0.00 C ATOM 708 OH TYR B 26 -3.982 0.186 -10.575 1.00 0.00 O ATOM 0 H TYR B 26 -6.863 -5.267 -8.222 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.049 -3.366 -6.432 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -8.298 -3.615 -8.391 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.481 -2.328 -7.215 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.194 -3.621 -8.381 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.093 -0.466 -8.712 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.554 -2.246 -9.635 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.450 0.911 -9.962 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.458 0.808 -11.164 1.00 0.00 H new