USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 5 GLN : amide:sc= 0.236 K(o=0.53,f=-0.078) USER MOD Set 1.2: A 19 TYR OH : rot 150:sc= 0.294 USER MOD Single : A 8 THR OG1 : rot -35:sc= 0.0457 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0015 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0841 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0233 K(o=-0.023,f=-0.56) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : B 5 HIS : no HE2:sc= 0.618 K(o=0.62,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.449 2.058 -5.482 1.00 0.00 N ATOM 11 CA ILE A 2 3.802 1.539 -5.769 1.00 0.00 C ATOM 12 C ILE A 2 4.683 2.459 -6.637 1.00 0.00 C ATOM 13 O ILE A 2 5.908 2.391 -6.547 1.00 0.00 O ATOM 14 CB ILE A 2 3.705 0.114 -6.346 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.116 -0.503 -6.412 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.981 0.102 -7.702 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.178 -1.954 -6.860 1.00 0.00 C ATOM 0 HA ILE A 2 4.326 1.509 -4.813 1.00 0.00 H new ATOM 0 HB ILE A 2 3.097 -0.505 -5.687 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.723 0.095 -7.092 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.573 -0.426 -5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.931 -0.920 -8.079 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.971 0.493 -7.579 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.527 0.724 -8.411 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.216 -2.287 -6.871 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.605 -2.573 -6.169 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.758 -2.044 -7.862 1.00 0.00 H new ATOM 29 N VAL A 3 4.116 3.356 -7.448 1.00 0.00 N ATOM 30 CA VAL A 3 4.921 4.254 -8.309 1.00 0.00 C ATOM 31 C VAL A 3 5.816 5.176 -7.465 1.00 0.00 C ATOM 32 O VAL A 3 6.996 5.358 -7.766 1.00 0.00 O ATOM 33 CB VAL A 3 3.997 5.046 -9.260 1.00 0.00 C ATOM 34 CG1 VAL A 3 4.772 6.022 -10.152 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.227 4.100 -10.192 1.00 0.00 C ATOM 0 H VAL A 3 3.108 3.487 -7.533 1.00 0.00 H new ATOM 0 HA VAL A 3 5.589 3.649 -8.923 1.00 0.00 H new ATOM 0 HB VAL A 3 3.318 5.601 -8.613 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.076 6.553 -10.801 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.306 6.739 -9.529 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.486 5.469 -10.762 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.584 4.683 -10.851 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.933 3.524 -10.790 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.617 3.420 -9.597 1.00 0.00 H new ATOM 45 N GLU A 4 5.297 5.643 -6.326 1.00 0.00 N ATOM 46 CA GLU A 4 6.037 6.379 -5.284 1.00 0.00 C ATOM 47 C GLU A 4 6.986 5.494 -4.430 1.00 0.00 C ATOM 48 O GLU A 4 7.608 5.986 -3.487 1.00 0.00 O ATOM 49 CB GLU A 4 5.031 7.152 -4.412 1.00 0.00 C ATOM 50 CG GLU A 4 4.225 6.222 -3.496 1.00 0.00 C ATOM 51 CD GLU A 4 2.990 6.914 -2.896 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.141 7.875 -2.104 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.854 6.475 -3.199 1.00 0.00 O ATOM 0 H GLU A 4 4.313 5.517 -6.091 1.00 0.00 H new ATOM 0 HA GLU A 4 6.707 7.076 -5.788 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.565 7.883 -3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.348 7.708 -5.054 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.908 5.346 -4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.866 5.866 -2.689 1.00 0.00 H new ATOM 60 N GLN A 5 7.108 4.199 -4.751 1.00 0.00 N ATOM 61 CA GLN A 5 8.074 3.258 -4.176 1.00 0.00 C ATOM 62 C GLN A 5 9.179 2.915 -5.188 1.00 0.00 C ATOM 63 O GLN A 5 10.356 3.143 -4.916 1.00 0.00 O ATOM 64 CB GLN A 5 7.362 1.973 -3.687 1.00 0.00 C ATOM 65 CG GLN A 5 8.222 1.220 -2.657 1.00 0.00 C ATOM 66 CD GLN A 5 8.218 1.898 -1.287 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.187 2.517 -0.866 1.00 0.00 O ATOM 68 NE2 GLN A 5 7.136 1.816 -0.542 1.00 0.00 N ATOM 0 H GLN A 5 6.508 3.761 -5.450 1.00 0.00 H new ATOM 0 HA GLN A 5 8.542 3.739 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.401 2.233 -3.243 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.155 1.323 -4.537 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.852 0.200 -2.555 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.247 1.153 -3.023 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.322 1.304 -0.880 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.112 2.265 0.374 1.00 0.00 H new ATOM 77 N CYS A 6 8.797 2.405 -6.368 1.00 0.00 N ATOM 78 CA CYS A 6 9.727 1.814 -7.335 1.00 0.00 C ATOM 79 C CYS A 6 10.185 2.741 -8.473 1.00 0.00 C ATOM 80 O CYS A 6 11.259 2.515 -9.032 1.00 0.00 O ATOM 81 CB CYS A 6 9.108 0.521 -7.878 1.00 0.00 C ATOM 82 SG CYS A 6 8.608 -0.711 -6.639 1.00 0.00 S ATOM 0 H CYS A 6 7.825 2.392 -6.678 1.00 0.00 H new ATOM 0 HA CYS A 6 10.651 1.611 -6.793 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.233 0.783 -8.473 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.825 0.055 -8.554 1.00 0.00 H new ATOM 87 N CYS A 7 9.430 3.794 -8.814 1.00 0.00 N ATOM 88 CA CYS A 7 9.873 4.754 -9.833 1.00 0.00 C ATOM 89 C CYS A 7 10.847 5.787 -9.235 1.00 0.00 C ATOM 90 O CYS A 7 11.881 6.102 -9.831 1.00 0.00 O ATOM 91 CB CYS A 7 8.654 5.419 -10.484 1.00 0.00 C ATOM 92 SG CYS A 7 8.979 6.195 -12.090 1.00 0.00 S ATOM 0 H CYS A 7 8.519 4.001 -8.404 1.00 0.00 H new ATOM 0 HA CYS A 7 10.422 4.222 -10.610 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.873 4.669 -10.610 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.263 6.175 -9.803 1.00 0.00 H new ATOM 97 N THR A 8 10.547 6.273 -8.024 1.00 0.00 N ATOM 98 CA THR A 8 11.307 7.327 -7.322 1.00 0.00 C ATOM 99 C THR A 8 12.429 6.804 -6.412 1.00 0.00 C ATOM 100 O THR A 8 13.287 7.579 -5.986 1.00 0.00 O ATOM 101 CB THR A 8 10.322 8.225 -6.555 1.00 0.00 C ATOM 102 OG1 THR A 8 10.908 9.464 -6.204 1.00 0.00 O ATOM 103 CG2 THR A 8 9.744 7.580 -5.294 1.00 0.00 C ATOM 0 H THR A 8 9.748 5.938 -7.487 1.00 0.00 H new ATOM 0 HA THR A 8 11.831 7.907 -8.082 1.00 0.00 H new ATOM 0 HB THR A 8 9.499 8.383 -7.252 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.855 9.329 -5.991 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.059 8.276 -4.810 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.207 6.671 -5.564 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.554 7.332 -4.608 1.00 0.00 H new ATOM 111 N SER A 9 12.448 5.502 -6.121 1.00 0.00 N ATOM 112 CA SER A 9 13.486 4.823 -5.327 1.00 0.00 C ATOM 113 C SER A 9 13.708 3.372 -5.789 1.00 0.00 C ATOM 114 O SER A 9 13.006 2.868 -6.668 1.00 0.00 O ATOM 115 CB SER A 9 13.118 4.877 -3.835 1.00 0.00 C ATOM 116 OG SER A 9 14.262 4.634 -3.031 1.00 0.00 O ATOM 0 H SER A 9 11.718 4.865 -6.440 1.00 0.00 H new ATOM 0 HA SER A 9 14.428 5.349 -5.481 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.697 5.853 -3.593 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.349 4.136 -3.617 1.00 0.00 H new ATOM 0 HG SER A 9 14.011 4.674 -2.085 1.00 0.00 H new ATOM 122 N ILE A 10 14.695 2.687 -5.204 1.00 0.00 N ATOM 123 CA ILE A 10 14.989 1.270 -5.462 1.00 0.00 C ATOM 124 C ILE A 10 13.861 0.365 -4.934 1.00 0.00 C ATOM 125 O ILE A 10 13.311 0.609 -3.856 1.00 0.00 O ATOM 126 CB ILE A 10 16.375 0.892 -4.875 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.477 1.575 -5.721 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.583 -0.631 -4.786 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.909 1.357 -5.224 1.00 0.00 C ATOM 0 H ILE A 10 15.327 3.109 -4.523 1.00 0.00 H new ATOM 0 HA ILE A 10 15.037 1.111 -6.539 1.00 0.00 H new ATOM 0 HB ILE A 10 16.430 1.253 -3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.405 1.209 -6.745 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.279 2.646 -5.750 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.568 -0.840 -4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.817 -1.066 -4.144 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.511 -1.067 -5.782 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.606 1.875 -5.883 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.007 1.750 -4.212 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.135 0.291 -5.223 1.00 0.00 H new ATOM 141 N CYS A 11 13.564 -0.714 -5.667 1.00 0.00 N ATOM 142 CA CYS A 11 12.685 -1.800 -5.242 1.00 0.00 C ATOM 143 C CYS A 11 13.381 -3.161 -5.353 1.00 0.00 C ATOM 144 O CYS A 11 14.355 -3.334 -6.087 1.00 0.00 O ATOM 145 CB CYS A 11 11.376 -1.766 -6.037 1.00 0.00 C ATOM 146 SG CYS A 11 10.121 -0.705 -5.284 1.00 0.00 S ATOM 0 H CYS A 11 13.944 -0.856 -6.603 1.00 0.00 H new ATOM 0 HA CYS A 11 12.445 -1.654 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.581 -1.416 -7.049 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.983 -2.779 -6.124 1.00 0.00 H new ATOM 151 N SER A 12 12.848 -4.125 -4.601 1.00 0.00 N ATOM 152 CA SER A 12 13.251 -5.533 -4.605 1.00 0.00 C ATOM 153 C SER A 12 12.037 -6.427 -4.332 1.00 0.00 C ATOM 154 O SER A 12 10.977 -5.927 -3.957 1.00 0.00 O ATOM 155 CB SER A 12 14.314 -5.764 -3.519 1.00 0.00 C ATOM 156 OG SER A 12 14.852 -7.076 -3.609 1.00 0.00 O ATOM 0 H SER A 12 12.091 -3.938 -3.944 1.00 0.00 H new ATOM 0 HA SER A 12 13.665 -5.784 -5.582 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.113 -5.031 -3.625 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.872 -5.614 -2.534 1.00 0.00 H new ATOM 0 HG SER A 12 15.527 -7.201 -2.910 1.00 0.00 H new ATOM 162 N LEU A 13 12.205 -7.744 -4.445 1.00 0.00 N ATOM 163 CA LEU A 13 11.266 -8.793 -4.027 1.00 0.00 C ATOM 164 C LEU A 13 10.587 -8.461 -2.687 1.00 0.00 C ATOM 165 O LEU A 13 9.368 -8.565 -2.560 1.00 0.00 O ATOM 166 CB LEU A 13 12.107 -10.085 -3.923 1.00 0.00 C ATOM 167 CG LEU A 13 11.470 -11.288 -3.205 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.224 -11.793 -3.921 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.477 -12.436 -3.134 1.00 0.00 C ATOM 0 H LEU A 13 13.053 -8.135 -4.856 1.00 0.00 H new ATOM 0 HA LEU A 13 10.452 -8.896 -4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.372 -10.397 -4.933 1.00 0.00 H new ATOM 0 HB3 LEU A 13 13.038 -9.841 -3.411 1.00 0.00 H new ATOM 0 HG LEU A 13 11.185 -10.951 -2.208 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.811 -12.642 -3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.482 -10.995 -3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.486 -12.103 -4.932 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.024 -13.287 -2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.767 -12.729 -4.143 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.360 -12.112 -2.583 1.00 0.00 H new ATOM 181 N TYR A 14 11.373 -7.987 -1.716 1.00 0.00 N ATOM 182 CA TYR A 14 10.920 -7.737 -0.340 1.00 0.00 C ATOM 183 C TYR A 14 10.000 -6.508 -0.200 1.00 0.00 C ATOM 184 O TYR A 14 9.340 -6.339 0.827 1.00 0.00 O ATOM 185 CB TYR A 14 12.153 -7.652 0.573 1.00 0.00 C ATOM 186 CG TYR A 14 13.107 -8.823 0.401 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.728 -10.107 0.841 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.345 -8.643 -0.255 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.577 -11.210 0.628 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.195 -9.745 -0.471 1.00 0.00 C ATOM 191 CZ TYR A 14 14.816 -11.032 -0.027 1.00 0.00 C ATOM 192 OH TYR A 14 15.641 -12.093 -0.243 1.00 0.00 O ATOM 0 H TYR A 14 12.357 -7.762 -1.864 1.00 0.00 H new ATOM 0 HA TYR A 14 10.291 -8.573 -0.033 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.686 -6.724 0.367 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.826 -7.608 1.612 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.782 -10.246 1.344 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.640 -7.660 -0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.281 -12.192 0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.139 -9.606 -0.977 1.00 0.00 H new ATOM 0 HH TYR A 14 16.449 -11.790 -0.707 1.00 0.00 H new ATOM 202 N GLN A 15 9.933 -5.671 -1.241 1.00 0.00 N ATOM 203 CA GLN A 15 8.953 -4.586 -1.387 1.00 0.00 C ATOM 204 C GLN A 15 7.831 -5.002 -2.348 1.00 0.00 C ATOM 205 O GLN A 15 6.662 -4.781 -2.054 1.00 0.00 O ATOM 206 CB GLN A 15 9.649 -3.307 -1.886 1.00 0.00 C ATOM 207 CG GLN A 15 10.653 -2.725 -0.871 1.00 0.00 C ATOM 208 CD GLN A 15 10.024 -2.184 0.416 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.819 -2.029 0.563 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.828 -1.862 1.407 1.00 0.00 N ATOM 0 H GLN A 15 10.578 -5.731 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 15 8.509 -4.382 -0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.170 -3.525 -2.818 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.893 -2.555 -2.112 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.374 -3.500 -0.609 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.210 -1.921 -1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.836 -1.983 1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.443 -1.491 2.276 1.00 0.00 H new ATOM 219 N LEU A 16 8.169 -5.648 -3.469 1.00 0.00 N ATOM 220 CA LEU A 16 7.238 -6.048 -4.529 1.00 0.00 C ATOM 221 C LEU A 16 6.123 -6.988 -4.017 1.00 0.00 C ATOM 222 O LEU A 16 4.974 -6.856 -4.436 1.00 0.00 O ATOM 223 CB LEU A 16 8.065 -6.671 -5.674 1.00 0.00 C ATOM 224 CG LEU A 16 8.876 -5.647 -6.496 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.864 -6.372 -7.405 1.00 0.00 C ATOM 226 CD2 LEU A 16 8.008 -4.772 -7.393 1.00 0.00 C ATOM 0 H LEU A 16 9.132 -5.916 -3.670 1.00 0.00 H new ATOM 0 HA LEU A 16 6.705 -5.172 -4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.750 -7.407 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.392 -7.207 -6.344 1.00 0.00 H new ATOM 0 HG LEU A 16 9.378 -5.013 -5.765 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.432 -5.641 -7.981 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.547 -6.966 -6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.319 -7.027 -8.085 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.640 -4.075 -7.943 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.463 -5.401 -8.097 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.299 -4.214 -6.781 1.00 0.00 H new ATOM 238 N GLU A 17 6.398 -7.860 -3.040 1.00 0.00 N ATOM 239 CA GLU A 17 5.368 -8.690 -2.391 1.00 0.00 C ATOM 240 C GLU A 17 4.259 -7.908 -1.661 1.00 0.00 C ATOM 241 O GLU A 17 3.184 -8.463 -1.415 1.00 0.00 O ATOM 242 CB GLU A 17 6.044 -9.651 -1.399 1.00 0.00 C ATOM 243 CG GLU A 17 6.758 -10.775 -2.142 1.00 0.00 C ATOM 244 CD GLU A 17 7.240 -11.876 -1.178 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.201 -11.640 -0.406 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.654 -12.988 -1.177 1.00 0.00 O ATOM 0 H GLU A 17 7.338 -8.012 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 17 4.868 -9.222 -3.200 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.758 -9.104 -0.783 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.297 -10.070 -0.725 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.085 -11.208 -2.882 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.610 -10.368 -2.686 1.00 0.00 H new ATOM 253 N ASN A 18 4.469 -6.630 -1.338 1.00 0.00 N ATOM 254 CA ASN A 18 3.516 -5.812 -0.578 1.00 0.00 C ATOM 255 C ASN A 18 2.350 -5.267 -1.428 1.00 0.00 C ATOM 256 O ASN A 18 1.454 -4.621 -0.880 1.00 0.00 O ATOM 257 CB ASN A 18 4.282 -4.683 0.139 1.00 0.00 C ATOM 258 CG ASN A 18 5.351 -5.172 1.110 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.279 -6.252 1.682 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.378 -4.388 1.357 1.00 0.00 N ATOM 0 H ASN A 18 5.316 -6.126 -1.599 1.00 0.00 H new ATOM 0 HA ASN A 18 3.039 -6.458 0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.752 -4.045 -0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.569 -4.064 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.098 -4.683 2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.454 -3.485 0.889 1.00 0.00 H new ATOM 267 N TYR A 19 2.348 -5.522 -2.743 1.00 0.00 N ATOM 268 CA TYR A 19 1.376 -4.944 -3.691 1.00 0.00 C ATOM 269 C TYR A 19 0.538 -5.994 -4.452 1.00 0.00 C ATOM 270 O TYR A 19 -0.273 -5.627 -5.312 1.00 0.00 O ATOM 271 CB TYR A 19 2.105 -3.976 -4.642 1.00 0.00 C ATOM 272 CG TYR A 19 2.982 -2.951 -3.943 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.415 -1.828 -3.303 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.373 -3.160 -3.887 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.232 -0.950 -2.563 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.190 -2.284 -3.148 1.00 0.00 C ATOM 277 CZ TYR A 19 4.618 -1.192 -2.463 1.00 0.00 C ATOM 278 OH TYR A 19 5.393 -0.392 -1.685 1.00 0.00 O ATOM 0 H TYR A 19 3.026 -6.141 -3.187 1.00 0.00 H new ATOM 0 HA TYR A 19 0.641 -4.391 -3.107 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.722 -4.556 -5.329 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.364 -3.451 -5.245 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.354 -1.641 -3.380 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.814 -3.994 -4.412 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.797 -0.092 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.257 -2.448 -3.105 1.00 0.00 H new ATOM 0 HH TYR A 19 6.149 -0.909 -1.335 1.00 0.00 H new ATOM 288 N CYS A 20 0.709 -7.288 -4.147 1.00 0.00 N ATOM 289 CA CYS A 20 0.027 -8.395 -4.830 1.00 0.00 C ATOM 290 C CYS A 20 -1.481 -8.503 -4.507 1.00 0.00 C ATOM 291 O CYS A 20 -1.973 -7.955 -3.515 1.00 0.00 O ATOM 292 CB CYS A 20 0.739 -9.726 -4.540 1.00 0.00 C ATOM 293 SG CYS A 20 2.484 -9.795 -5.031 1.00 0.00 S ATOM 0 H CYS A 20 1.336 -7.600 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 20 0.086 -8.170 -5.895 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.671 -9.930 -3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.203 -10.525 -5.052 1.00 0.00 H new ATOM 383 N HIS B 5 15.871 0.921 -9.511 1.00 0.00 N ATOM 384 CA HIS B 5 14.570 1.543 -9.805 1.00 0.00 C ATOM 385 C HIS B 5 13.839 0.716 -10.878 1.00 0.00 C ATOM 386 O HIS B 5 14.455 0.184 -11.807 1.00 0.00 O ATOM 387 CB HIS B 5 14.741 2.994 -10.293 1.00 0.00 C ATOM 388 CG HIS B 5 15.165 4.000 -9.249 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.564 5.220 -9.021 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.255 3.930 -8.426 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.283 5.875 -8.096 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.322 5.123 -7.692 1.00 0.00 N ATOM 0 HA HIS B 5 13.983 1.563 -8.887 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.478 3.001 -11.096 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.796 3.325 -10.724 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.719 5.565 -9.477 1.00 0.00 H new ATOM 0 HD2 HIS B 5 16.944 3.101 -8.354 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.059 6.865 -7.728 1.00 0.00 H new ATOM 400 N LEU B 6 12.515 0.621 -10.769 1.00 0.00 N ATOM 401 CA LEU B 6 11.624 -0.098 -11.685 1.00 0.00 C ATOM 402 C LEU B 6 10.374 0.762 -11.908 1.00 0.00 C ATOM 403 O LEU B 6 9.597 0.975 -10.980 1.00 0.00 O ATOM 404 CB LEU B 6 11.249 -1.473 -11.088 1.00 0.00 C ATOM 405 CG LEU B 6 12.418 -2.446 -10.845 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.927 -3.630 -10.010 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.006 -3.001 -12.143 1.00 0.00 C ATOM 0 H LEU B 6 12.007 1.064 -10.003 1.00 0.00 H new ATOM 0 HA LEU B 6 12.120 -0.276 -12.639 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.737 -1.308 -10.140 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.535 -1.954 -11.756 1.00 0.00 H new ATOM 0 HG LEU B 6 13.195 -1.881 -10.330 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.753 -4.320 -9.837 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.549 -3.269 -9.054 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.129 -4.146 -10.544 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.826 -3.680 -11.910 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.233 -3.540 -12.691 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.379 -2.179 -12.754 1.00 0.00 H new ATOM 419 N CYS B 7 10.179 1.260 -13.132 1.00 0.00 N ATOM 420 CA CYS B 7 9.067 2.147 -13.497 1.00 0.00 C ATOM 421 C CYS B 7 8.389 1.703 -14.803 1.00 0.00 C ATOM 422 O CYS B 7 9.031 1.104 -15.669 1.00 0.00 O ATOM 423 CB CYS B 7 9.585 3.590 -13.553 1.00 0.00 C ATOM 424 SG CYS B 7 8.278 4.837 -13.437 1.00 0.00 S ATOM 0 H CYS B 7 10.801 1.055 -13.914 1.00 0.00 H new ATOM 0 HA CYS B 7 8.288 2.090 -12.737 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.295 3.744 -12.740 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.131 3.735 -14.485 1.00 0.00 H new ATOM 429 N GLY B 8 7.088 1.970 -14.947 1.00 0.00 N ATOM 430 CA GLY B 8 6.313 1.600 -16.139 1.00 0.00 C ATOM 431 C GLY B 8 6.310 0.087 -16.376 1.00 0.00 C ATOM 432 O GLY B 8 5.970 -0.691 -15.480 1.00 0.00 O ATOM 0 H GLY B 8 6.538 2.452 -14.236 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.287 1.951 -16.028 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.729 2.103 -17.012 1.00 0.00 H new ATOM 436 N SER B 9 6.755 -0.347 -17.557 1.00 0.00 N ATOM 437 CA SER B 9 6.836 -1.769 -17.932 1.00 0.00 C ATOM 438 C SER B 9 7.733 -2.585 -16.994 1.00 0.00 C ATOM 439 O SER B 9 7.427 -3.739 -16.701 1.00 0.00 O ATOM 440 CB SER B 9 7.375 -1.911 -19.359 1.00 0.00 C ATOM 441 OG SER B 9 6.642 -1.116 -20.277 1.00 0.00 O ATOM 0 H SER B 9 7.074 0.284 -18.292 1.00 0.00 H new ATOM 0 HA SER B 9 5.822 -2.161 -17.857 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.425 -1.619 -19.382 1.00 0.00 H new ATOM 0 HB3 SER B 9 7.328 -2.956 -19.664 1.00 0.00 H new ATOM 0 HG SER B 9 7.013 -1.229 -21.177 1.00 0.00 H new ATOM 447 N HIS B 10 8.809 -1.982 -16.472 1.00 0.00 N ATOM 448 CA HIS B 10 9.729 -2.654 -15.549 1.00 0.00 C ATOM 449 C HIS B 10 9.071 -2.924 -14.194 1.00 0.00 C ATOM 450 O HIS B 10 9.272 -3.989 -13.610 1.00 0.00 O ATOM 451 CB HIS B 10 10.988 -1.805 -15.340 1.00 0.00 C ATOM 452 CG HIS B 10 11.907 -1.742 -16.529 1.00 0.00 C ATOM 453 ND1 HIS B 10 13.077 -2.453 -16.678 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.785 -0.927 -17.622 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.650 -2.074 -17.833 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.898 -1.141 -18.449 1.00 0.00 N ATOM 0 H HIS B 10 9.065 -1.016 -16.678 1.00 0.00 H new ATOM 0 HA HIS B 10 9.999 -3.610 -15.998 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.687 -0.791 -15.077 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.542 -2.204 -14.490 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.974 -0.240 -17.814 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.583 -2.463 -18.214 1.00 0.00 H new ATOM 0 HE2 HIS B 10 13.098 -0.682 -19.338 1.00 0.00 H new ATOM 464 N LEU B 11 8.261 -1.974 -13.710 1.00 0.00 N ATOM 465 CA LEU B 11 7.525 -2.093 -12.455 1.00 0.00 C ATOM 466 C LEU B 11 6.535 -3.253 -12.536 1.00 0.00 C ATOM 467 O LEU B 11 6.564 -4.142 -11.685 1.00 0.00 O ATOM 468 CB LEU B 11 6.841 -0.744 -12.163 1.00 0.00 C ATOM 469 CG LEU B 11 6.110 -0.641 -10.810 1.00 0.00 C ATOM 470 CD1 LEU B 11 5.987 0.838 -10.422 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.691 -1.220 -10.865 1.00 0.00 C ATOM 0 H LEU B 11 8.099 -1.089 -14.191 1.00 0.00 H new ATOM 0 HA LEU B 11 8.198 -2.319 -11.628 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.595 0.041 -12.208 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.124 -0.542 -12.958 1.00 0.00 H new ATOM 0 HG LEU B 11 6.692 -1.211 -10.086 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.471 0.922 -9.466 1.00 0.00 H new ATOM 0 HD12 LEU B 11 6.982 1.276 -10.337 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.421 1.369 -11.187 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.220 -1.123 -9.887 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.105 -0.676 -11.606 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.738 -2.273 -11.142 1.00 0.00 H new ATOM 483 N VAL B 12 5.679 -3.267 -13.563 1.00 0.00 N ATOM 484 CA VAL B 12 4.586 -4.246 -13.648 1.00 0.00 C ATOM 485 C VAL B 12 5.087 -5.649 -13.961 1.00 0.00 C ATOM 486 O VAL B 12 4.566 -6.610 -13.403 1.00 0.00 O ATOM 487 CB VAL B 12 3.487 -3.825 -14.638 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.829 -2.517 -14.176 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.961 -3.653 -16.083 1.00 0.00 C ATOM 0 H VAL B 12 5.720 -2.614 -14.346 1.00 0.00 H new ATOM 0 HA VAL B 12 4.137 -4.269 -12.655 1.00 0.00 H new ATOM 0 HB VAL B 12 2.775 -4.650 -14.639 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.053 -2.230 -14.885 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.385 -2.661 -13.191 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.581 -1.730 -14.123 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.120 -3.356 -16.709 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.733 -2.885 -16.124 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.368 -4.596 -16.447 1.00 0.00 H new ATOM 499 N GLU B 13 6.128 -5.786 -14.785 1.00 0.00 N ATOM 500 CA GLU B 13 6.734 -7.085 -15.101 1.00 0.00 C ATOM 501 C GLU B 13 7.400 -7.713 -13.869 1.00 0.00 C ATOM 502 O GLU B 13 7.175 -8.889 -13.576 1.00 0.00 O ATOM 503 CB GLU B 13 7.734 -6.917 -16.256 1.00 0.00 C ATOM 504 CG GLU B 13 8.264 -8.260 -16.774 1.00 0.00 C ATOM 505 CD GLU B 13 9.157 -8.061 -18.015 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.379 -7.816 -17.856 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.646 -8.163 -19.158 1.00 0.00 O ATOM 0 H GLU B 13 6.577 -4.999 -15.254 1.00 0.00 H new ATOM 0 HA GLU B 13 5.947 -7.771 -15.413 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.253 -6.380 -17.074 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.571 -6.304 -15.921 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.833 -8.758 -15.989 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.428 -8.913 -17.024 1.00 0.00 H new ATOM 514 N ALA B 14 8.155 -6.928 -13.097 1.00 0.00 N ATOM 515 CA ALA B 14 8.811 -7.381 -11.872 1.00 0.00 C ATOM 516 C ALA B 14 7.804 -7.706 -10.759 1.00 0.00 C ATOM 517 O ALA B 14 7.915 -8.748 -10.110 1.00 0.00 O ATOM 518 CB ALA B 14 9.774 -6.286 -11.426 1.00 0.00 C ATOM 0 H ALA B 14 8.329 -5.946 -13.310 1.00 0.00 H new ATOM 0 HA ALA B 14 9.348 -8.308 -12.075 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.280 -6.596 -10.512 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.513 -6.111 -12.208 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.219 -5.367 -11.239 1.00 0.00 H new ATOM 524 N LEU B 15 6.793 -6.856 -10.559 1.00 0.00 N ATOM 525 CA LEU B 15 5.719 -7.079 -9.595 1.00 0.00 C ATOM 526 C LEU B 15 4.913 -8.339 -9.952 1.00 0.00 C ATOM 527 O LEU B 15 4.718 -9.194 -9.097 1.00 0.00 O ATOM 528 CB LEU B 15 4.888 -5.780 -9.528 1.00 0.00 C ATOM 529 CG LEU B 15 3.604 -5.852 -8.703 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.869 -6.232 -7.251 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.914 -4.490 -8.737 1.00 0.00 C ATOM 0 H LEU B 15 6.699 -5.980 -11.072 1.00 0.00 H new ATOM 0 HA LEU B 15 6.104 -7.285 -8.596 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.517 -4.990 -9.118 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.628 -5.485 -10.545 1.00 0.00 H new ATOM 0 HG LEU B 15 2.973 -6.626 -9.141 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.925 -6.270 -6.707 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.349 -7.210 -7.213 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.522 -5.489 -6.794 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.996 -4.532 -8.150 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.579 -3.735 -8.317 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.674 -4.229 -9.768 1.00 0.00 H new ATOM 543 N TYR B 16 4.541 -8.537 -11.221 1.00 0.00 N ATOM 544 CA TYR B 16 3.825 -9.732 -11.687 1.00 0.00 C ATOM 545 C TYR B 16 4.660 -11.018 -11.575 1.00 0.00 C ATOM 546 O TYR B 16 4.120 -12.068 -11.215 1.00 0.00 O ATOM 547 CB TYR B 16 3.369 -9.486 -13.129 1.00 0.00 C ATOM 548 CG TYR B 16 2.461 -10.563 -13.687 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.069 -10.484 -13.469 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.002 -11.630 -14.426 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.221 -11.483 -13.984 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.156 -12.625 -14.949 1.00 0.00 C ATOM 553 CZ TYR B 16 0.759 -12.552 -14.735 1.00 0.00 C ATOM 554 OH TYR B 16 -0.071 -13.505 -15.236 1.00 0.00 O ATOM 0 H TYR B 16 4.731 -7.864 -11.964 1.00 0.00 H new ATOM 0 HA TYR B 16 2.963 -9.894 -11.039 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.849 -8.529 -13.175 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.249 -9.402 -13.767 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.655 -9.659 -12.908 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.068 -11.686 -14.592 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.843 -11.432 -13.805 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.573 -13.445 -15.514 1.00 0.00 H new ATOM 0 HH TYR B 16 0.454 -14.170 -15.729 1.00 0.00 H new ATOM 564 N LEU B 17 5.975 -10.951 -11.811 1.00 0.00 N ATOM 565 CA LEU B 17 6.902 -12.064 -11.595 1.00 0.00 C ATOM 566 C LEU B 17 7.023 -12.415 -10.100 1.00 0.00 C ATOM 567 O LEU B 17 7.031 -13.594 -9.743 1.00 0.00 O ATOM 568 CB LEU B 17 8.243 -11.695 -12.257 1.00 0.00 C ATOM 569 CG LEU B 17 9.346 -12.769 -12.333 1.00 0.00 C ATOM 570 CD1 LEU B 17 10.139 -12.918 -11.033 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.837 -14.141 -12.773 1.00 0.00 C ATOM 0 H LEU B 17 6.430 -10.109 -12.163 1.00 0.00 H new ATOM 0 HA LEU B 17 6.528 -12.976 -12.060 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.031 -11.365 -13.274 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.652 -10.837 -11.722 1.00 0.00 H new ATOM 0 HG LEU B 17 10.016 -12.392 -13.105 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.898 -13.690 -11.156 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.621 -11.971 -10.790 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.464 -13.199 -10.225 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.669 -14.845 -12.803 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.087 -14.495 -12.065 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.391 -14.063 -13.765 1.00 0.00 H new ATOM 583 N VAL B 18 7.027 -11.413 -9.210 1.00 0.00 N ATOM 584 CA VAL B 18 7.100 -11.613 -7.752 1.00 0.00 C ATOM 585 C VAL B 18 5.775 -12.140 -7.184 1.00 0.00 C ATOM 586 O VAL B 18 5.783 -13.037 -6.339 1.00 0.00 O ATOM 587 CB VAL B 18 7.572 -10.318 -7.063 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.279 -10.303 -5.560 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.083 -10.144 -7.276 1.00 0.00 C ATOM 0 H VAL B 18 6.979 -10.431 -9.482 1.00 0.00 H new ATOM 0 HA VAL B 18 7.840 -12.385 -7.542 1.00 0.00 H new ATOM 0 HB VAL B 18 7.016 -9.497 -7.516 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.634 -9.367 -5.129 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.205 -10.393 -5.398 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.789 -11.139 -5.081 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.416 -9.228 -6.788 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.611 -10.996 -6.848 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.296 -10.085 -8.343 1.00 0.00 H new ATOM 599 N CYS B 19 4.636 -11.658 -7.692 1.00 0.00 N ATOM 600 CA CYS B 19 3.313 -12.193 -7.369 1.00 0.00 C ATOM 601 C CYS B 19 3.060 -13.567 -8.029 1.00 0.00 C ATOM 602 O CYS B 19 2.150 -14.289 -7.629 1.00 0.00 O ATOM 603 CB CYS B 19 2.248 -11.163 -7.780 1.00 0.00 C ATOM 604 SG CYS B 19 2.412 -9.507 -7.046 1.00 0.00 S ATOM 0 H CYS B 19 4.609 -10.876 -8.347 1.00 0.00 H new ATOM 0 HA CYS B 19 3.257 -12.365 -6.294 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.270 -11.061 -8.865 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.267 -11.560 -7.517 1.00 0.00 H new ATOM 609 N GLY B 20 3.855 -13.936 -9.039 1.00 0.00 N ATOM 610 CA GLY B 20 3.867 -15.248 -9.686 1.00 0.00 C ATOM 611 C GLY B 20 2.518 -15.642 -10.277 1.00 0.00 C ATOM 612 O GLY B 20 1.944 -16.667 -9.913 1.00 0.00 O ATOM 0 H GLY B 20 4.538 -13.297 -9.445 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.616 -15.248 -10.477 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.171 -16.001 -8.959 1.00 0.00 H new ATOM 616 N GLU B 21 1.990 -14.799 -11.165 1.00 0.00 N ATOM 617 CA GLU B 21 0.693 -14.968 -11.845 1.00 0.00 C ATOM 618 C GLU B 21 -0.564 -14.879 -10.950 1.00 0.00 C ATOM 619 O GLU B 21 -1.674 -15.107 -11.437 1.00 0.00 O ATOM 620 CB GLU B 21 0.683 -16.209 -12.766 1.00 0.00 C ATOM 621 CG GLU B 21 1.904 -16.328 -13.692 1.00 0.00 C ATOM 622 CD GLU B 21 1.711 -17.472 -14.706 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.986 -18.651 -14.365 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.295 -17.197 -15.859 1.00 0.00 O ATOM 0 H GLU B 21 2.469 -13.943 -11.446 1.00 0.00 H new ATOM 0 HA GLU B 21 0.608 -14.080 -12.471 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.624 -17.104 -12.147 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.219 -16.184 -13.377 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.057 -15.388 -14.222 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.800 -16.509 -13.099 1.00 0.00 H new ATOM 631 N ARG B 22 -0.441 -14.490 -9.665 1.00 0.00 N ATOM 632 CA ARG B 22 -1.614 -14.152 -8.819 1.00 0.00 C ATOM 633 C ARG B 22 -2.261 -12.823 -9.229 1.00 0.00 C ATOM 634 O ARG B 22 -3.437 -12.585 -8.943 1.00 0.00 O ATOM 635 CB ARG B 22 -1.245 -14.077 -7.319 1.00 0.00 C ATOM 636 CG ARG B 22 -1.451 -15.382 -6.534 1.00 0.00 C ATOM 637 CD ARG B 22 -0.285 -16.379 -6.540 1.00 0.00 C ATOM 638 NE ARG B 22 -0.033 -16.993 -7.855 1.00 0.00 N ATOM 639 CZ ARG B 22 -0.716 -17.944 -8.460 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.793 -18.480 -7.953 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.311 -18.378 -9.614 1.00 0.00 N ATOM 0 H ARG B 22 0.455 -14.401 -9.187 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.328 -14.961 -8.976 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.200 -13.779 -7.232 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.840 -13.292 -6.853 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.674 -15.125 -5.498 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.331 -15.885 -6.934 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.619 -15.868 -6.209 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.489 -17.167 -5.815 1.00 0.00 H new ATOM 0 HE ARG B 22 0.776 -16.636 -8.364 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.142 -18.165 -7.048 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.286 -19.214 -8.462 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.527 -17.983 -10.042 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.830 -19.114 -10.093 1.00 0.00 H new ATOM 655 N GLY B 23 -1.485 -11.955 -9.881 1.00 0.00 N ATOM 656 CA GLY B 23 -1.830 -10.562 -10.171 1.00 0.00 C ATOM 657 C GLY B 23 -1.490 -9.620 -9.011 1.00 0.00 C ATOM 658 O GLY B 23 -1.033 -10.043 -7.947 1.00 0.00 O ATOM 0 H GLY B 23 -0.564 -12.213 -10.235 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.298 -10.238 -11.066 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.895 -10.493 -10.391 1.00 0.00 H new ATOM 662 N PHE B 24 -1.715 -8.327 -9.226 1.00 0.00 N ATOM 663 CA PHE B 24 -1.403 -7.249 -8.284 1.00 0.00 C ATOM 664 C PHE B 24 -2.481 -6.147 -8.270 1.00 0.00 C ATOM 665 O PHE B 24 -3.311 -6.058 -9.177 1.00 0.00 O ATOM 666 CB PHE B 24 -0.006 -6.701 -8.590 1.00 0.00 C ATOM 667 CG PHE B 24 0.141 -6.026 -9.940 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.226 -4.675 -10.087 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.664 -6.735 -11.038 1.00 0.00 C ATOM 670 CE1 PHE B 24 -0.070 -4.028 -11.324 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.820 -6.089 -12.279 1.00 0.00 C ATOM 672 CZ PHE B 24 0.444 -4.741 -12.423 1.00 0.00 C ATOM 0 H PHE B 24 -2.134 -7.986 -10.091 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.403 -7.657 -7.273 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.265 -5.986 -7.813 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.709 -7.521 -8.532 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.630 -4.133 -9.244 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.945 -7.772 -10.929 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.343 -2.989 -11.431 1.00 0.00 H new ATOM 0 HE2 PHE B 24 1.228 -6.628 -13.121 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.550 -4.252 -13.380 1.00 0.00 H new