USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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= -0.386 K(o=-0.39,f=-3.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.618 USER MOD Single : A 12 SER OG : rot 9:sc= -1.21! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.128 K(o=-0.13,f=-2.5!) USER MOD Single : A 18 ASN : amide:sc= -1.5! C(o=-1.5!,f=-8.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : B 5 HIS : no HD1:sc= -9.6! C(o=-9.6!,f=-10!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.104 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.773 3.705 0.374 1.00 0.00 N ATOM 11 CA ILE A 2 -4.415 3.345 -0.124 1.00 0.00 C ATOM 12 C ILE A 2 -4.132 4.114 -1.414 1.00 0.00 C ATOM 13 O ILE A 2 -2.996 4.314 -1.794 1.00 0.00 O ATOM 14 CB ILE A 2 -4.357 1.842 -0.402 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.089 1.520 -1.196 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.584 1.424 -1.214 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.612 0.108 -0.849 1.00 0.00 C ATOM 0 HA ILE A 2 -3.668 3.603 0.627 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.344 1.299 0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.288 1.595 -2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.309 2.245 -0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.542 0.353 -1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.489 1.654 -0.651 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.597 1.967 -2.159 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.709 -0.120 -1.415 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.396 0.049 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.391 -0.612 -1.102 1.00 0.00 H new ATOM 29 N VAL A 3 -5.159 4.542 -2.091 1.00 0.00 N ATOM 30 CA VAL A 3 -4.953 5.295 -3.358 1.00 0.00 C ATOM 31 C VAL A 3 -4.228 6.604 -3.065 1.00 0.00 C ATOM 32 O VAL A 3 -3.021 6.644 -3.033 1.00 0.00 O ATOM 33 CB VAL A 3 -6.305 5.582 -4.000 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.143 6.626 -5.108 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.844 4.288 -4.595 1.00 0.00 C ATOM 0 H VAL A 3 -6.133 4.403 -1.822 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.348 4.700 -4.042 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.996 5.967 -3.250 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.113 6.827 -5.563 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.743 7.547 -4.684 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.458 6.248 -5.867 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.812 4.476 -5.059 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.148 3.915 -5.347 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.958 3.545 -3.806 1.00 0.00 H new ATOM 45 N GLU A 4 -4.949 7.673 -2.849 1.00 0.00 N ATOM 46 CA GLU A 4 -4.280 8.975 -2.556 1.00 0.00 C ATOM 47 C GLU A 4 -3.113 8.734 -1.605 1.00 0.00 C ATOM 48 O GLU A 4 -2.037 9.270 -1.781 1.00 0.00 O ATOM 49 CB GLU A 4 -5.283 9.934 -1.910 1.00 0.00 C ATOM 50 CG GLU A 4 -5.260 11.272 -2.654 1.00 0.00 C ATOM 51 CD GLU A 4 -4.568 12.328 -1.790 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.108 11.978 -0.715 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.509 13.469 -2.218 1.00 0.00 O ATOM 0 H GLU A 4 -5.969 7.701 -2.863 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.911 9.415 -3.483 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.285 9.505 -1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.034 10.085 -0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.735 11.163 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.277 11.588 -2.887 1.00 0.00 H new ATOM 60 N GLN A 5 -3.305 7.916 -0.610 1.00 0.00 N ATOM 61 CA GLN A 5 -2.189 7.633 0.328 1.00 0.00 C ATOM 62 C GLN A 5 -0.952 7.270 -0.493 1.00 0.00 C ATOM 63 O GLN A 5 0.155 7.651 -0.170 1.00 0.00 O ATOM 64 CB GLN A 5 -2.562 6.462 1.238 1.00 0.00 C ATOM 65 CG GLN A 5 -3.766 6.847 2.099 1.00 0.00 C ATOM 66 CD GLN A 5 -3.285 7.272 3.487 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.131 7.101 3.822 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.130 7.823 4.317 1.00 0.00 N ATOM 0 H GLN A 5 -4.181 7.434 -0.407 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.989 8.508 0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.797 5.582 0.639 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.717 6.198 1.874 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.318 7.661 1.629 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.452 6.004 2.182 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.100 7.967 4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.820 8.109 5.246 1.00 0.00 H new ATOM 77 N CYS A 6 -1.134 6.537 -1.560 1.00 0.00 N ATOM 78 CA CYS A 6 0.032 6.156 -2.405 1.00 0.00 C ATOM 79 C CYS A 6 0.030 6.973 -3.703 1.00 0.00 C ATOM 80 O CYS A 6 1.034 7.075 -4.379 1.00 0.00 O ATOM 81 CB CYS A 6 -0.044 4.666 -2.733 1.00 0.00 C ATOM 82 SG CYS A 6 0.203 3.711 -1.217 1.00 0.00 S ATOM 0 H CYS A 6 -2.037 6.188 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 6 0.953 6.362 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.012 4.427 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.715 4.404 -3.470 1.00 0.00 H new ATOM 87 N CYS A 7 -1.082 7.561 -4.054 1.00 0.00 N ATOM 88 CA CYS A 7 -1.130 8.370 -5.301 1.00 0.00 C ATOM 89 C CYS A 7 -0.583 9.761 -4.997 1.00 0.00 C ATOM 90 O CYS A 7 0.206 10.309 -5.740 1.00 0.00 O ATOM 91 CB CYS A 7 -2.577 8.481 -5.787 1.00 0.00 C ATOM 92 SG CYS A 7 -2.597 9.092 -7.491 1.00 0.00 S ATOM 0 H CYS A 7 -1.956 7.515 -3.531 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.532 7.895 -6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.066 7.508 -5.733 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.138 9.156 -5.141 1.00 0.00 H new ATOM 97 N THR A 8 -0.989 10.328 -3.896 1.00 0.00 N ATOM 98 CA THR A 8 -0.486 11.674 -3.524 1.00 0.00 C ATOM 99 C THR A 8 0.953 11.531 -3.014 1.00 0.00 C ATOM 100 O THR A 8 1.207 10.905 -2.005 1.00 0.00 O ATOM 101 CB THR A 8 -1.400 12.269 -2.442 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.312 13.686 -2.479 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.990 11.769 -1.056 1.00 0.00 C ATOM 0 H THR A 8 -1.649 9.914 -3.238 1.00 0.00 H new ATOM 0 HA THR A 8 -0.491 12.344 -4.384 1.00 0.00 H new ATOM 0 HB THR A 8 -2.425 11.955 -2.637 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.896 14.068 -1.791 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.649 12.202 -0.303 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.067 10.682 -1.024 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.039 12.066 -0.851 1.00 0.00 H new ATOM 111 N SER A 9 1.900 12.084 -3.718 1.00 0.00 N ATOM 112 CA SER A 9 3.317 11.953 -3.280 1.00 0.00 C ATOM 113 C SER A 9 3.798 10.535 -3.597 1.00 0.00 C ATOM 114 O SER A 9 3.268 9.871 -4.465 1.00 0.00 O ATOM 115 CB SER A 9 3.414 12.205 -1.774 1.00 0.00 C ATOM 116 OG SER A 9 2.439 13.167 -1.394 1.00 0.00 O ATOM 0 H SER A 9 1.755 12.619 -4.574 1.00 0.00 H new ATOM 0 HA SER A 9 3.938 12.681 -3.802 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.256 11.275 -1.227 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.412 12.561 -1.517 1.00 0.00 H new ATOM 0 HG SER A 9 2.498 13.329 -0.429 1.00 0.00 H new ATOM 122 N ILE A 10 4.796 10.059 -2.904 1.00 0.00 N ATOM 123 CA ILE A 10 5.297 8.684 -3.179 1.00 0.00 C ATOM 124 C ILE A 10 4.899 7.752 -2.031 1.00 0.00 C ATOM 125 O ILE A 10 4.854 8.148 -0.884 1.00 0.00 O ATOM 126 CB ILE A 10 6.820 8.718 -3.315 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.191 9.350 -4.658 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.375 7.294 -3.254 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.720 10.766 -4.428 1.00 0.00 C ATOM 0 H ILE A 10 5.284 10.561 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 10 4.859 8.314 -4.106 1.00 0.00 H new ATOM 0 HB ILE A 10 7.244 9.305 -2.501 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.946 8.745 -5.160 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.319 9.378 -5.312 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.460 7.322 -3.351 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.108 6.840 -2.300 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.953 6.704 -4.067 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.984 11.216 -5.385 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.951 11.368 -3.944 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.603 10.725 -3.790 1.00 0.00 H new ATOM 141 N CYS A 11 4.610 6.516 -2.335 1.00 0.00 N ATOM 142 CA CYS A 11 4.215 5.555 -1.264 1.00 0.00 C ATOM 143 C CYS A 11 5.387 4.617 -0.964 1.00 0.00 C ATOM 144 O CYS A 11 6.233 4.378 -1.804 1.00 0.00 O ATOM 145 CB CYS A 11 3.009 4.735 -1.734 1.00 0.00 C ATOM 146 SG CYS A 11 1.836 4.545 -0.366 1.00 0.00 S ATOM 0 H CYS A 11 4.630 6.129 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 11 3.950 6.104 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.525 5.230 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.336 3.756 -2.085 1.00 0.00 H new ATOM 151 N SER A 12 5.444 4.084 0.226 1.00 0.00 N ATOM 152 CA SER A 12 6.561 3.165 0.581 1.00 0.00 C ATOM 153 C SER A 12 6.045 1.726 0.645 1.00 0.00 C ATOM 154 O SER A 12 5.079 1.433 1.324 1.00 0.00 O ATOM 155 CB SER A 12 7.134 3.563 1.943 1.00 0.00 C ATOM 156 OG SER A 12 6.200 3.228 2.961 1.00 0.00 O ATOM 0 H SER A 12 4.764 4.246 0.969 1.00 0.00 H new ATOM 0 HA SER A 12 7.341 3.234 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.079 3.049 2.117 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.344 4.632 1.964 1.00 0.00 H new ATOM 0 HG SER A 12 5.474 2.693 2.576 1.00 0.00 H new ATOM 162 N LEU A 13 6.680 0.826 -0.056 1.00 0.00 N ATOM 163 CA LEU A 13 6.227 -0.592 -0.036 1.00 0.00 C ATOM 164 C LEU A 13 5.897 -0.997 1.401 1.00 0.00 C ATOM 165 O LEU A 13 4.956 -1.724 1.652 1.00 0.00 O ATOM 166 CB LEU A 13 7.339 -1.495 -0.577 1.00 0.00 C ATOM 167 CG LEU A 13 7.982 -0.844 -1.804 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.278 -0.143 -1.394 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.297 -1.918 -2.845 1.00 0.00 C ATOM 0 H LEU A 13 7.494 1.013 -0.642 1.00 0.00 H new ATOM 0 HA LEU A 13 5.340 -0.699 -0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.091 -1.663 0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.932 -2.470 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 13 7.292 -0.114 -2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.734 0.320 -2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.058 0.624 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.967 -0.872 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.755 -1.455 -3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.986 -2.647 -2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.375 -2.419 -3.141 1.00 0.00 H new ATOM 181 N TYR A 14 6.666 -0.532 2.346 1.00 0.00 N ATOM 182 CA TYR A 14 6.404 -0.886 3.767 1.00 0.00 C ATOM 183 C TYR A 14 4.907 -0.761 4.058 1.00 0.00 C ATOM 184 O TYR A 14 4.247 -1.724 4.394 1.00 0.00 O ATOM 185 CB TYR A 14 7.182 0.064 4.681 1.00 0.00 C ATOM 186 CG TYR A 14 8.462 -0.634 5.161 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.389 -1.830 5.910 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.730 -0.094 4.860 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.560 -2.463 6.345 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.894 -0.736 5.300 1.00 0.00 C ATOM 191 CZ TYR A 14 10.809 -1.917 6.042 1.00 0.00 C ATOM 192 OH TYR A 14 11.959 -2.544 6.473 1.00 0.00 O ATOM 0 H TYR A 14 7.467 0.080 2.194 1.00 0.00 H new ATOM 0 HA TYR A 14 6.725 -1.912 3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.432 0.980 4.146 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.568 0.351 5.535 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.426 -2.258 6.148 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.803 0.819 4.288 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.497 -3.377 6.917 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.861 -0.317 5.065 1.00 0.00 H new ATOM 0 HH TYR A 14 12.741 -2.033 6.176 1.00 0.00 H new ATOM 202 N GLN A 15 4.366 0.421 3.933 1.00 0.00 N ATOM 203 CA GLN A 15 2.912 0.607 4.203 1.00 0.00 C ATOM 204 C GLN A 15 2.102 -0.299 3.275 1.00 0.00 C ATOM 205 O GLN A 15 0.995 -0.693 3.585 1.00 0.00 O ATOM 206 CB GLN A 15 2.528 2.067 3.951 1.00 0.00 C ATOM 207 CG GLN A 15 3.496 2.988 4.697 1.00 0.00 C ATOM 208 CD GLN A 15 2.870 4.376 4.842 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.672 4.531 4.714 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.636 5.400 5.105 1.00 0.00 N ATOM 0 H GLN A 15 4.868 1.265 3.656 1.00 0.00 H new ATOM 0 HA GLN A 15 2.700 0.349 5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.556 2.282 2.883 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.507 2.248 4.286 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.723 2.575 5.680 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.439 3.058 4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.642 5.270 5.213 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.228 6.330 5.203 1.00 0.00 H new ATOM 219 N LEU A 16 2.643 -0.632 2.135 1.00 0.00 N ATOM 220 CA LEU A 16 1.902 -1.512 1.189 1.00 0.00 C ATOM 221 C LEU A 16 1.903 -2.939 1.717 1.00 0.00 C ATOM 222 O LEU A 16 0.916 -3.641 1.646 1.00 0.00 O ATOM 223 CB LEU A 16 2.579 -1.477 -0.181 1.00 0.00 C ATOM 224 CG LEU A 16 2.805 -0.029 -0.641 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.685 0.044 -2.164 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.769 0.909 -0.010 1.00 0.00 C ATOM 0 H LEU A 16 3.565 -0.333 1.818 1.00 0.00 H new ATOM 0 HA LEU A 16 0.875 -1.158 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.533 -2.001 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.962 -2.003 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 16 3.801 0.284 -0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.845 1.071 -2.493 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.434 -0.604 -2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.690 -0.283 -2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.948 1.929 -0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.768 0.598 -0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.854 0.868 1.076 1.00 0.00 H new ATOM 238 N GLU A 17 3.004 -3.369 2.253 1.00 0.00 N ATOM 239 CA GLU A 17 3.067 -4.750 2.795 1.00 0.00 C ATOM 240 C GLU A 17 1.865 -4.963 3.709 1.00 0.00 C ATOM 241 O GLU A 17 1.418 -6.072 3.924 1.00 0.00 O ATOM 242 CB GLU A 17 4.363 -4.931 3.590 1.00 0.00 C ATOM 243 CG GLU A 17 5.421 -5.588 2.700 1.00 0.00 C ATOM 244 CD GLU A 17 6.497 -6.233 3.575 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.236 -6.434 4.750 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.565 -6.513 3.057 1.00 0.00 O ATOM 0 H GLU A 17 3.863 -2.826 2.340 1.00 0.00 H new ATOM 0 HA GLU A 17 3.050 -5.475 1.982 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.721 -3.965 3.946 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.179 -5.547 4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.958 -6.340 2.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.870 -4.844 2.042 1.00 0.00 H new ATOM 253 N ASN A 18 1.335 -3.898 4.238 1.00 0.00 N ATOM 254 CA ASN A 18 0.153 -4.016 5.132 1.00 0.00 C ATOM 255 C ASN A 18 -1.073 -4.379 4.298 1.00 0.00 C ATOM 256 O ASN A 18 -2.060 -4.870 4.808 1.00 0.00 O ATOM 257 CB ASN A 18 -0.086 -2.680 5.839 1.00 0.00 C ATOM 258 CG ASN A 18 1.211 -2.217 6.505 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.288 -2.446 5.991 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.153 -1.567 7.635 1.00 0.00 N ATOM 0 H ASN A 18 1.671 -2.947 4.089 1.00 0.00 H new ATOM 0 HA ASN A 18 0.331 -4.792 5.876 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.426 -1.933 5.122 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.873 -2.787 6.586 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.011 -1.251 8.086 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.249 -1.375 8.067 1.00 0.00 H new ATOM 267 N TYR A 19 -1.020 -4.147 3.013 1.00 0.00 N ATOM 268 CA TYR A 19 -2.185 -4.486 2.154 1.00 0.00 C ATOM 269 C TYR A 19 -2.007 -5.895 1.590 1.00 0.00 C ATOM 270 O TYR A 19 -2.965 -6.558 1.246 1.00 0.00 O ATOM 271 CB TYR A 19 -2.284 -3.495 0.996 1.00 0.00 C ATOM 272 CG TYR A 19 -2.690 -2.118 1.534 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.713 -1.220 2.013 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.045 -1.729 1.554 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.089 0.040 2.496 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.411 -0.469 2.041 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.434 0.413 2.511 1.00 0.00 C ATOM 278 OH TYR A 19 -3.800 1.656 2.989 1.00 0.00 O ATOM 0 H TYR A 19 -0.222 -3.739 2.525 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.095 -4.437 2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.327 -3.427 0.479 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.016 -3.843 0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.671 -1.505 2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.804 -2.407 1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.336 0.725 2.858 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.451 -0.178 2.054 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.773 1.756 2.928 1.00 0.00 H new ATOM 288 N CYS A 20 -0.790 -6.361 1.484 1.00 0.00 N ATOM 289 CA CYS A 20 -0.579 -7.722 0.933 1.00 0.00 C ATOM 290 C CYS A 20 -1.565 -8.687 1.585 1.00 0.00 C ATOM 291 O CYS A 20 -1.447 -9.029 2.745 1.00 0.00 O ATOM 292 CB CYS A 20 0.843 -8.206 1.199 1.00 0.00 C ATOM 293 SG CYS A 20 1.012 -9.798 0.386 1.00 0.00 S ATOM 0 H CYS A 20 0.056 -5.860 1.754 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.738 -7.686 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.572 -7.495 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.026 -8.298 2.270 1.00 0.00 H new ATOM 366 N GLN B 4 8.154 6.456 -6.023 1.00 0.00 N ATOM 367 CA GLN B 4 7.292 7.020 -7.099 1.00 0.00 C ATOM 368 C GLN B 4 5.829 6.995 -6.649 1.00 0.00 C ATOM 369 O GLN B 4 5.523 6.684 -5.515 1.00 0.00 O ATOM 370 CB GLN B 4 7.444 6.177 -8.369 1.00 0.00 C ATOM 371 CG GLN B 4 8.872 6.302 -8.904 1.00 0.00 C ATOM 372 CD GLN B 4 9.018 5.454 -10.169 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.406 4.411 -10.290 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.807 5.861 -11.125 1.00 0.00 N ATOM 0 HA GLN B 4 7.594 8.047 -7.303 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.216 5.133 -8.153 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.732 6.509 -9.125 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.099 7.345 -9.124 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.585 5.973 -8.148 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.321 6.736 -11.024 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.910 5.304 -11.973 1.00 0.00 H new ATOM 383 N HIS B 5 4.925 7.319 -7.532 1.00 0.00 N ATOM 384 CA HIS B 5 3.481 7.310 -7.160 1.00 0.00 C ATOM 385 C HIS B 5 2.872 5.957 -7.533 1.00 0.00 C ATOM 386 O HIS B 5 3.371 5.256 -8.390 1.00 0.00 O ATOM 387 CB HIS B 5 2.751 8.420 -7.918 1.00 0.00 C ATOM 388 CG HIS B 5 3.088 9.753 -7.307 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.345 10.018 -6.806 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.329 10.876 -7.124 1.00 0.00 C ATOM 391 CE1 HIS B 5 4.315 11.275 -6.341 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.102 11.840 -6.513 1.00 0.00 N ATOM 0 H HIS B 5 5.123 7.590 -8.495 1.00 0.00 H new ATOM 0 HA HIS B 5 3.380 7.476 -6.087 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.039 8.407 -8.969 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.675 8.253 -7.880 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.294 10.989 -7.411 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.158 11.774 -5.885 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.817 12.782 -6.247 1.00 0.00 H new ATOM 400 N LEU B 6 1.797 5.582 -6.895 1.00 0.00 N ATOM 401 CA LEU B 6 1.161 4.274 -7.215 1.00 0.00 C ATOM 402 C LEU B 6 -0.318 4.492 -7.538 1.00 0.00 C ATOM 403 O LEU B 6 -1.193 4.073 -6.808 1.00 0.00 O ATOM 404 CB LEU B 6 1.297 3.330 -6.017 1.00 0.00 C ATOM 405 CG LEU B 6 2.776 3.126 -5.682 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.546 2.762 -6.952 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.350 4.415 -5.091 1.00 0.00 C ATOM 0 H LEU B 6 1.333 6.125 -6.167 1.00 0.00 H new ATOM 0 HA LEU B 6 1.656 3.830 -8.078 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.773 3.744 -5.155 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.830 2.371 -6.243 1.00 0.00 H new ATOM 0 HG LEU B 6 2.872 2.318 -4.956 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.599 2.617 -6.710 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.140 1.842 -7.372 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.448 3.567 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.404 4.268 -4.853 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.251 5.223 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.805 4.673 -4.183 1.00 0.00 H new ATOM 419 N CYS B 7 -0.600 5.143 -8.633 1.00 0.00 N ATOM 420 CA CYS B 7 -2.016 5.389 -9.012 1.00 0.00 C ATOM 421 C CYS B 7 -2.405 4.446 -10.152 1.00 0.00 C ATOM 422 O CYS B 7 -1.571 4.008 -10.918 1.00 0.00 O ATOM 423 CB CYS B 7 -2.177 6.841 -9.468 1.00 0.00 C ATOM 424 SG CYS B 7 -3.514 7.623 -8.533 1.00 0.00 S ATOM 0 H CYS B 7 0.093 5.515 -9.282 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.662 5.207 -8.153 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.246 7.386 -9.316 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.396 6.876 -10.535 1.00 0.00 H new ATOM 429 N GLY B 8 -3.665 4.130 -10.271 1.00 0.00 N ATOM 430 CA GLY B 8 -4.101 3.214 -11.362 1.00 0.00 C ATOM 431 C GLY B 8 -3.325 1.899 -11.264 1.00 0.00 C ATOM 432 O GLY B 8 -3.383 1.206 -10.267 1.00 0.00 O ATOM 0 H GLY B 8 -4.410 4.466 -9.661 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.172 3.024 -11.285 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.929 3.679 -12.333 1.00 0.00 H new ATOM 436 N SER B 9 -2.595 1.550 -12.289 1.00 0.00 N ATOM 437 CA SER B 9 -1.817 0.282 -12.243 1.00 0.00 C ATOM 438 C SER B 9 -0.717 0.405 -11.191 1.00 0.00 C ATOM 439 O SER B 9 -0.574 -0.438 -10.328 1.00 0.00 O ATOM 440 CB SER B 9 -1.184 0.015 -13.605 1.00 0.00 C ATOM 441 OG SER B 9 -1.752 0.892 -14.569 1.00 0.00 O ATOM 0 H SER B 9 -2.505 2.086 -13.152 1.00 0.00 H new ATOM 0 HA SER B 9 -2.483 -0.542 -11.988 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.105 0.164 -13.553 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.349 -1.022 -13.898 1.00 0.00 H new ATOM 0 HG SER B 9 -1.345 0.723 -15.445 1.00 0.00 H new ATOM 447 N ASP B 10 0.052 1.458 -11.247 1.00 0.00 N ATOM 448 CA ASP B 10 1.131 1.637 -10.238 1.00 0.00 C ATOM 449 C ASP B 10 0.554 1.341 -8.856 1.00 0.00 C ATOM 450 O ASP B 10 1.253 0.941 -7.945 1.00 0.00 O ATOM 451 CB ASP B 10 1.643 3.080 -10.283 1.00 0.00 C ATOM 452 CG ASP B 10 1.944 3.471 -11.731 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.723 2.649 -12.605 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.391 4.586 -11.943 1.00 0.00 O ATOM 0 H ASP B 10 -0.020 2.198 -11.945 1.00 0.00 H new ATOM 0 HA ASP B 10 1.959 0.961 -10.451 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.898 3.754 -9.861 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.542 3.177 -9.675 1.00 0.00 H new ATOM 459 N LEU B 11 -0.726 1.531 -8.701 1.00 0.00 N ATOM 460 CA LEU B 11 -1.376 1.260 -7.392 1.00 0.00 C ATOM 461 C LEU B 11 -1.415 -0.250 -7.153 1.00 0.00 C ATOM 462 O LEU B 11 -1.215 -0.716 -6.048 1.00 0.00 O ATOM 463 CB LEU B 11 -2.800 1.828 -7.422 1.00 0.00 C ATOM 464 CG LEU B 11 -3.427 1.853 -6.020 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.361 2.081 -4.944 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.438 2.994 -5.960 1.00 0.00 C ATOM 0 H LEU B 11 -1.354 1.865 -9.432 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.815 1.732 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.781 2.838 -7.831 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.419 1.226 -8.088 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.908 0.893 -5.834 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.833 2.094 -3.961 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.627 1.276 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.864 3.035 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.893 3.025 -4.970 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.932 3.939 -6.157 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.212 2.834 -6.710 1.00 0.00 H new ATOM 478 N VAL B 12 -1.648 -1.022 -8.181 1.00 0.00 N ATOM 479 CA VAL B 12 -1.670 -2.500 -7.996 1.00 0.00 C ATOM 480 C VAL B 12 -0.261 -3.033 -8.221 1.00 0.00 C ATOM 481 O VAL B 12 0.196 -3.918 -7.531 1.00 0.00 O ATOM 482 CB VAL B 12 -2.629 -3.144 -9.002 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.922 -2.340 -9.056 1.00 0.00 C ATOM 484 CG2 VAL B 12 -1.986 -3.158 -10.389 1.00 0.00 C ATOM 0 H VAL B 12 -1.822 -0.696 -9.132 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.010 -2.741 -6.989 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.844 -4.166 -8.691 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.605 -2.797 -9.772 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.385 -2.328 -8.069 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.702 -1.318 -9.366 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.670 -3.617 -11.103 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.769 -2.136 -10.700 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.060 -3.731 -10.355 1.00 0.00 H new ATOM 494 N GLU B 13 0.443 -2.485 -9.175 1.00 0.00 N ATOM 495 CA GLU B 13 1.828 -2.955 -9.419 1.00 0.00 C ATOM 496 C GLU B 13 2.554 -2.900 -8.087 1.00 0.00 C ATOM 497 O GLU B 13 3.301 -3.788 -7.724 1.00 0.00 O ATOM 498 CB GLU B 13 2.522 -2.043 -10.430 1.00 0.00 C ATOM 499 CG GLU B 13 2.351 -2.618 -11.838 1.00 0.00 C ATOM 500 CD GLU B 13 3.690 -3.168 -12.332 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.513 -2.376 -12.760 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.871 -4.374 -12.272 1.00 0.00 O ATOM 0 H GLU B 13 0.118 -1.738 -9.789 1.00 0.00 H new ATOM 0 HA GLU B 13 1.830 -3.967 -9.824 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.098 -1.040 -10.381 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.581 -1.954 -10.188 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.602 -3.409 -11.830 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.991 -1.845 -12.517 1.00 0.00 H new ATOM 509 N ALA B 14 2.291 -1.872 -7.339 1.00 0.00 N ATOM 510 CA ALA B 14 2.905 -1.747 -5.998 1.00 0.00 C ATOM 511 C ALA B 14 2.320 -2.863 -5.142 1.00 0.00 C ATOM 512 O ALA B 14 3.014 -3.743 -4.681 1.00 0.00 O ATOM 513 CB ALA B 14 2.541 -0.385 -5.400 1.00 0.00 C ATOM 0 H ALA B 14 1.671 -1.106 -7.603 1.00 0.00 H new ATOM 0 HA ALA B 14 3.991 -1.823 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.992 -0.289 -4.412 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.915 0.408 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.457 -0.303 -5.314 1.00 0.00 H new ATOM 519 N LEU B 15 1.026 -2.856 -4.973 1.00 0.00 N ATOM 520 CA LEU B 15 0.365 -3.935 -4.190 1.00 0.00 C ATOM 521 C LEU B 15 0.872 -5.285 -4.710 1.00 0.00 C ATOM 522 O LEU B 15 0.831 -6.292 -4.029 1.00 0.00 O ATOM 523 CB LEU B 15 -1.151 -3.858 -4.412 1.00 0.00 C ATOM 524 CG LEU B 15 -1.820 -3.002 -3.332 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.393 -3.478 -1.958 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.411 -1.543 -3.479 1.00 0.00 C ATOM 0 H LEU B 15 0.396 -2.145 -5.346 1.00 0.00 H new ATOM 0 HA LEU B 15 0.589 -3.824 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.357 -3.436 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.576 -4.862 -4.401 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.900 -3.096 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.873 -2.865 -1.195 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.688 -4.519 -1.825 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.310 -3.393 -1.864 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.895 -0.949 -2.704 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.329 -1.457 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.715 -1.177 -4.460 1.00 0.00 H new ATOM 538 N TYR B 16 1.329 -5.303 -5.932 1.00 0.00 N ATOM 539 CA TYR B 16 1.827 -6.563 -6.545 1.00 0.00 C ATOM 540 C TYR B 16 3.266 -6.846 -6.094 1.00 0.00 C ATOM 541 O TYR B 16 3.586 -7.934 -5.657 1.00 0.00 O ATOM 542 CB TYR B 16 1.801 -6.402 -8.068 1.00 0.00 C ATOM 543 CG TYR B 16 0.648 -7.224 -8.659 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.673 -8.634 -8.604 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.451 -6.582 -9.268 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.380 -9.380 -9.147 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.498 -7.338 -9.811 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.462 -8.734 -9.750 1.00 0.00 C ATOM 549 OH TYR B 16 -2.496 -9.474 -10.287 1.00 0.00 O ATOM 0 H TYR B 16 1.378 -4.485 -6.539 1.00 0.00 H new ATOM 0 HA TYR B 16 1.193 -7.393 -6.233 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.681 -5.351 -8.330 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.749 -6.730 -8.494 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.508 -9.140 -8.141 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.485 -5.504 -9.316 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.356 -10.459 -9.100 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.335 -6.841 -10.278 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.168 -8.870 -10.666 1.00 0.00 H new ATOM 559 N LEU B 17 4.140 -5.883 -6.219 1.00 0.00 N ATOM 560 CA LEU B 17 5.561 -6.103 -5.823 1.00 0.00 C ATOM 561 C LEU B 17 5.684 -6.169 -4.291 1.00 0.00 C ATOM 562 O LEU B 17 6.653 -6.676 -3.764 1.00 0.00 O ATOM 563 CB LEU B 17 6.419 -4.964 -6.416 1.00 0.00 C ATOM 564 CG LEU B 17 7.197 -4.219 -5.327 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.254 -3.327 -5.977 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.228 -3.359 -4.519 1.00 0.00 C ATOM 0 H LEU B 17 3.930 -4.952 -6.579 1.00 0.00 H new ATOM 0 HA LEU B 17 5.920 -7.055 -6.215 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.117 -5.375 -7.146 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.776 -4.263 -6.949 1.00 0.00 H new ATOM 0 HG LEU B 17 7.686 -4.936 -4.668 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.808 -2.796 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.941 -3.942 -6.559 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.768 -2.606 -6.634 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.776 -2.826 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.742 -2.640 -5.179 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.473 -3.996 -4.059 1.00 0.00 H new ATOM 578 N VAL B 18 4.716 -5.668 -3.572 1.00 0.00 N ATOM 579 CA VAL B 18 4.800 -5.717 -2.082 1.00 0.00 C ATOM 580 C VAL B 18 4.503 -7.133 -1.609 1.00 0.00 C ATOM 581 O VAL B 18 5.154 -7.671 -0.736 1.00 0.00 O ATOM 582 CB VAL B 18 3.761 -4.768 -1.479 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.758 -3.455 -2.258 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.374 -5.423 -1.557 1.00 0.00 C ATOM 0 H VAL B 18 3.875 -5.229 -3.948 1.00 0.00 H new ATOM 0 HA VAL B 18 5.800 -5.419 -1.767 1.00 0.00 H new ATOM 0 HB VAL B 18 4.008 -4.565 -0.437 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.018 -2.779 -1.829 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.745 -2.996 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.508 -3.651 -3.301 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.630 -4.751 -1.129 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.125 -5.624 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.382 -6.359 -0.999 1.00 0.00 H new ATOM 594 N CYS B 19 3.499 -7.721 -2.179 1.00 0.00 N ATOM 595 CA CYS B 19 3.103 -9.087 -1.783 1.00 0.00 C ATOM 596 C CYS B 19 4.210 -10.071 -2.156 1.00 0.00 C ATOM 597 O CYS B 19 4.602 -10.914 -1.374 1.00 0.00 O ATOM 598 CB CYS B 19 1.814 -9.454 -2.526 1.00 0.00 C ATOM 599 SG CYS B 19 0.362 -9.350 -1.467 1.00 0.00 S ATOM 0 H CYS B 19 2.928 -7.305 -2.914 1.00 0.00 H new ATOM 0 HA CYS B 19 2.939 -9.132 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.687 -8.788 -3.379 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.901 -10.466 -2.922 1.00 0.00 H new ATOM 604 N GLY B 20 4.712 -9.965 -3.349 1.00 0.00 N ATOM 605 CA GLY B 20 5.796 -10.888 -3.791 1.00 0.00 C ATOM 606 C GLY B 20 5.182 -12.102 -4.495 1.00 0.00 C ATOM 607 O GLY B 20 5.870 -13.036 -4.853 1.00 0.00 O ATOM 0 H GLY B 20 4.420 -9.277 -4.043 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.476 -10.369 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.384 -11.212 -2.932 1.00 0.00 H new ATOM 626 N ARG B 22 1.817 -13.135 -3.413 1.00 0.00 N ATOM 627 CA ARG B 22 0.754 -13.638 -2.498 1.00 0.00 C ATOM 628 C ARG B 22 -0.617 -13.226 -3.040 1.00 0.00 C ATOM 629 O ARG B 22 -1.199 -13.903 -3.864 1.00 0.00 O ATOM 630 CB ARG B 22 0.959 -13.042 -1.103 1.00 0.00 C ATOM 631 CG ARG B 22 1.709 -14.044 -0.223 1.00 0.00 C ATOM 632 CD ARG B 22 1.145 -13.999 1.199 1.00 0.00 C ATOM 633 NE ARG B 22 1.105 -15.377 1.761 1.00 0.00 N ATOM 634 CZ ARG B 22 0.841 -15.560 3.026 1.00 0.00 C ATOM 635 NH1 ARG B 22 0.813 -14.542 3.844 1.00 0.00 N ATOM 636 NH2 ARG B 22 0.609 -16.762 3.477 1.00 0.00 N ATOM 0 HA ARG B 22 0.807 -14.725 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.522 -12.111 -1.173 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.004 -12.799 -0.655 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.610 -15.049 -0.633 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.773 -13.808 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.763 -13.357 1.827 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.144 -13.569 1.191 1.00 0.00 H new ATOM 0 HE ARG B 22 1.284 -16.179 1.157 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.998 -13.602 3.495 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.606 -14.687 4.832 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.634 -17.559 2.841 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.403 -16.905 4.466 1.00 0.00 H new ATOM 650 N GLY B 23 -1.133 -12.120 -2.587 1.00 0.00 N ATOM 651 CA GLY B 23 -2.464 -11.660 -3.075 1.00 0.00 C ATOM 652 C GLY B 23 -2.762 -10.269 -2.512 1.00 0.00 C ATOM 653 O GLY B 23 -2.327 -9.921 -1.433 1.00 0.00 O ATOM 0 H GLY B 23 -0.691 -11.512 -1.898 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.474 -11.633 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.239 -12.362 -2.767 1.00 0.00 H new ATOM 657 N PHE B 24 -3.500 -9.472 -3.235 1.00 0.00 N ATOM 658 CA PHE B 24 -3.828 -8.105 -2.742 1.00 0.00 C ATOM 659 C PHE B 24 -5.220 -7.713 -3.238 1.00 0.00 C ATOM 660 O PHE B 24 -5.965 -8.532 -3.737 1.00 0.00 O ATOM 661 CB PHE B 24 -2.794 -7.107 -3.274 1.00 0.00 C ATOM 662 CG PHE B 24 -3.021 -6.886 -4.749 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.669 -7.884 -5.668 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.588 -5.686 -5.201 1.00 0.00 C ATOM 665 CE1 PHE B 24 -2.883 -7.682 -7.037 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.803 -5.485 -6.571 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.450 -6.483 -7.489 1.00 0.00 C ATOM 0 H PHE B 24 -3.890 -9.709 -4.147 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.811 -8.094 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.875 -6.162 -2.737 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.786 -7.485 -3.103 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.233 -8.809 -5.320 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.859 -4.917 -4.493 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.611 -8.451 -7.745 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.241 -4.561 -6.919 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.615 -6.328 -8.545 1.00 0.00 H new ATOM 677 N PHE B 25 -5.573 -6.468 -3.109 1.00 0.00 N ATOM 678 CA PHE B 25 -6.917 -6.025 -3.577 1.00 0.00 C ATOM 679 C PHE B 25 -6.949 -4.499 -3.696 1.00 0.00 C ATOM 680 O PHE B 25 -7.572 -3.818 -2.906 1.00 0.00 O ATOM 681 CB PHE B 25 -7.981 -6.483 -2.576 1.00 0.00 C ATOM 682 CG PHE B 25 -7.686 -5.862 -1.204 1.00 0.00 C ATOM 683 CD1 PHE B 25 -6.571 -6.287 -0.451 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.522 -4.855 -0.679 1.00 0.00 C ATOM 685 CE1 PHE B 25 -6.304 -5.716 0.800 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.247 -4.290 0.572 1.00 0.00 C ATOM 687 CZ PHE B 25 -7.141 -4.720 1.310 1.00 0.00 C ATOM 0 H PHE B 25 -4.991 -5.736 -2.700 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.121 -6.464 -4.554 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.972 -6.184 -2.918 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.984 -7.571 -2.503 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.921 -7.056 -0.841 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.378 -4.518 -1.245 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.449 -6.046 1.372 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.892 -3.519 0.968 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.933 -4.282 2.275 1.00 0.00 H new ATOM 697 N TYR B 26 -6.289 -3.957 -4.684 1.00 0.00 N ATOM 698 CA TYR B 26 -6.289 -2.477 -4.860 1.00 0.00 C ATOM 699 C TYR B 26 -7.733 -1.965 -4.766 1.00 0.00 C ATOM 700 O TYR B 26 -8.589 -2.348 -5.539 1.00 0.00 O ATOM 701 CB TYR B 26 -5.669 -2.138 -6.230 1.00 0.00 C ATOM 702 CG TYR B 26 -6.403 -0.953 -6.886 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.414 0.319 -6.270 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.081 -1.123 -8.112 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.089 1.390 -6.874 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.751 -0.046 -8.705 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.754 1.207 -8.089 1.00 0.00 C ATOM 708 OH TYR B 26 -8.418 2.264 -8.678 1.00 0.00 O ATOM 0 H TYR B 26 -5.750 -4.476 -5.377 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.698 -1.995 -4.081 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.614 -1.894 -6.106 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.720 -3.009 -6.883 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.901 0.467 -5.331 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.083 -2.089 -8.595 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.095 2.360 -6.398 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.268 -0.185 -9.643 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.826 1.967 -9.518 1.00 0.00 H new