USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.194 X(o=-0.19,f=0) USER MOD Set 1.2: A 19 TYR OH : rot -46:sc= 0.00703 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 92:sc= 0.457 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.505 K(o=0.5,f=-4.5!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 3 ASN : amide:sc=-0.00484 X(o=-0.0048,f=0) USER MOD Single : B 4 GLN : amide:sc= 0.8 K(o=0.8,f=-0.0073) USER MOD Single : B 5 HIS : no HE2:sc= 0.693 K(o=0.69,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00296 USER MOD Single : B 10 HIS : no HD1:sc=-0.00251 X(o=-0.0025,f=-0.0025) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.438 7.162 -5.641 1.00 0.00 N ATOM 30 CA VAL A 3 -2.048 7.195 -7.069 1.00 0.00 C ATOM 31 C VAL A 3 -1.066 8.337 -7.338 1.00 0.00 C ATOM 32 O VAL A 3 -0.028 8.107 -7.949 1.00 0.00 O ATOM 33 CB VAL A 3 -3.273 7.284 -8.001 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.906 7.408 -9.489 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.186 6.062 -7.817 1.00 0.00 C ATOM 0 HA VAL A 3 -1.547 6.253 -7.291 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.792 8.198 -7.713 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.817 7.466 -10.085 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.313 8.310 -9.644 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.327 6.536 -9.795 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.044 6.145 -8.484 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.630 5.154 -8.052 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.532 6.019 -6.784 1.00 0.00 H new ATOM 45 N GLU A 4 -1.345 9.541 -6.835 1.00 0.00 N ATOM 46 CA GLU A 4 -0.430 10.678 -6.862 1.00 0.00 C ATOM 47 C GLU A 4 0.793 10.432 -5.960 1.00 0.00 C ATOM 48 O GLU A 4 1.904 10.848 -6.287 1.00 0.00 O ATOM 49 CB GLU A 4 -1.175 11.984 -6.506 1.00 0.00 C ATOM 50 CG GLU A 4 -1.533 12.249 -5.027 1.00 0.00 C ATOM 51 CD GLU A 4 -2.743 11.474 -4.483 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.861 10.249 -4.711 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.577 12.075 -3.769 1.00 0.00 O ATOM 0 H GLU A 4 -2.236 9.755 -6.387 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.048 10.792 -7.876 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.566 12.818 -6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.101 12.004 -7.080 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.665 12.007 -4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.723 13.315 -4.904 1.00 0.00 H new ATOM 60 N GLN A 5 0.612 9.697 -4.861 1.00 0.00 N ATOM 61 CA GLN A 5 1.673 9.368 -3.905 1.00 0.00 C ATOM 62 C GLN A 5 2.736 8.449 -4.532 1.00 0.00 C ATOM 63 O GLN A 5 3.929 8.635 -4.291 1.00 0.00 O ATOM 64 CB GLN A 5 1.006 8.729 -2.676 1.00 0.00 C ATOM 65 CG GLN A 5 1.910 8.646 -1.435 1.00 0.00 C ATOM 66 CD GLN A 5 1.255 7.915 -0.253 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.919 7.246 0.531 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.049 7.986 -0.061 1.00 0.00 N ATOM 0 H GLN A 5 -0.294 9.306 -4.605 1.00 0.00 H new ATOM 0 HA GLN A 5 2.207 10.270 -3.607 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.114 9.302 -2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.676 7.724 -2.938 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.835 8.135 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.181 9.655 -1.124 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.629 8.535 -0.696 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.477 7.492 0.722 1.00 0.00 H new ATOM 77 N CYS A 6 2.328 7.490 -5.373 1.00 0.00 N ATOM 78 CA CYS A 6 3.252 6.609 -6.097 1.00 0.00 C ATOM 79 C CYS A 6 3.714 7.160 -7.463 1.00 0.00 C ATOM 80 O CYS A 6 4.695 6.668 -8.021 1.00 0.00 O ATOM 81 CB CYS A 6 2.576 5.246 -6.264 1.00 0.00 C ATOM 82 SG CYS A 6 3.745 3.874 -6.426 1.00 0.00 S ATOM 0 H CYS A 6 1.345 7.303 -5.571 1.00 0.00 H new ATOM 0 HA CYS A 6 4.164 6.530 -5.505 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.930 5.063 -5.406 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.935 5.273 -7.145 1.00 0.00 H new ATOM 87 N CYS A 7 3.012 8.159 -8.014 1.00 0.00 N ATOM 88 CA CYS A 7 3.269 8.735 -9.349 1.00 0.00 C ATOM 89 C CYS A 7 4.102 10.026 -9.313 1.00 0.00 C ATOM 90 O CYS A 7 5.125 10.108 -10.000 1.00 0.00 O ATOM 91 CB CYS A 7 1.924 8.975 -10.042 1.00 0.00 C ATOM 92 SG CYS A 7 2.006 9.646 -11.719 1.00 0.00 S ATOM 0 H CYS A 7 2.229 8.603 -7.535 1.00 0.00 H new ATOM 0 HA CYS A 7 3.871 8.019 -9.910 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.381 8.030 -10.076 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.337 9.657 -9.427 1.00 0.00 H new ATOM 97 N THR A 8 3.675 11.025 -8.528 1.00 0.00 N ATOM 98 CA THR A 8 4.333 12.335 -8.380 1.00 0.00 C ATOM 99 C THR A 8 5.541 12.202 -7.462 1.00 0.00 C ATOM 100 O THR A 8 6.637 12.633 -7.818 1.00 0.00 O ATOM 101 CB THR A 8 3.331 13.373 -7.846 1.00 0.00 C ATOM 102 OG1 THR A 8 2.198 13.380 -8.693 1.00 0.00 O ATOM 103 CG2 THR A 8 3.909 14.787 -7.828 1.00 0.00 C ATOM 0 H THR A 8 2.833 10.942 -7.958 1.00 0.00 H new ATOM 0 HA THR A 8 4.682 12.681 -9.353 1.00 0.00 H new ATOM 0 HB THR A 8 3.080 13.093 -6.823 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.548 14.036 -8.365 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.162 15.481 -7.443 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.791 14.811 -7.188 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.187 15.079 -8.841 1.00 0.00 H new ATOM 111 N SER A 9 5.363 11.541 -6.320 1.00 0.00 N ATOM 112 CA SER A 9 6.457 10.924 -5.554 1.00 0.00 C ATOM 113 C SER A 9 6.664 9.458 -6.017 1.00 0.00 C ATOM 114 O SER A 9 6.381 9.137 -7.173 1.00 0.00 O ATOM 115 CB SER A 9 6.198 11.078 -4.040 1.00 0.00 C ATOM 116 OG SER A 9 6.230 12.449 -3.655 1.00 0.00 O ATOM 0 H SER A 9 4.446 11.414 -5.891 1.00 0.00 H new ATOM 0 HA SER A 9 7.398 11.439 -5.749 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.229 10.648 -3.787 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.950 10.521 -3.480 1.00 0.00 H new ATOM 0 HG SER A 9 6.062 12.522 -2.692 1.00 0.00 H new ATOM 122 N ILE A 10 7.173 8.556 -5.166 1.00 0.00 N ATOM 123 CA ILE A 10 7.477 7.151 -5.513 1.00 0.00 C ATOM 124 C ILE A 10 6.923 6.171 -4.470 1.00 0.00 C ATOM 125 O ILE A 10 6.797 6.515 -3.292 1.00 0.00 O ATOM 126 CB ILE A 10 9.005 6.936 -5.693 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.829 7.317 -4.439 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.495 7.673 -6.945 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.341 7.099 -4.590 1.00 0.00 C ATOM 0 H ILE A 10 7.391 8.783 -4.196 1.00 0.00 H new ATOM 0 HA ILE A 10 6.981 6.945 -6.462 1.00 0.00 H new ATOM 0 HB ILE A 10 9.168 5.867 -5.828 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.646 8.365 -4.202 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.472 6.732 -3.592 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.567 7.517 -7.063 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.973 7.288 -7.821 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.293 8.739 -6.842 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.844 7.390 -3.668 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.538 6.047 -4.795 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.715 7.705 -5.415 1.00 0.00 H new ATOM 141 N CYS A 11 6.660 4.928 -4.885 1.00 0.00 N ATOM 142 CA CYS A 11 6.354 3.817 -3.975 1.00 0.00 C ATOM 143 C CYS A 11 6.798 2.454 -4.523 1.00 0.00 C ATOM 144 O CYS A 11 7.158 2.319 -5.691 1.00 0.00 O ATOM 145 CB CYS A 11 4.870 3.822 -3.562 1.00 0.00 C ATOM 146 SG CYS A 11 3.702 2.934 -4.626 1.00 0.00 S ATOM 0 H CYS A 11 6.653 4.661 -5.869 1.00 0.00 H new ATOM 0 HA CYS A 11 6.946 3.980 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.799 3.401 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.543 4.860 -3.496 1.00 0.00 H new ATOM 151 N SER A 12 6.847 1.448 -3.657 1.00 0.00 N ATOM 152 CA SER A 12 7.299 0.086 -3.981 1.00 0.00 C ATOM 153 C SER A 12 6.173 -0.962 -3.935 1.00 0.00 C ATOM 154 O SER A 12 5.114 -0.728 -3.353 1.00 0.00 O ATOM 155 CB SER A 12 8.419 -0.321 -3.020 1.00 0.00 C ATOM 156 OG SER A 12 9.206 -1.329 -3.634 1.00 0.00 O ATOM 0 H SER A 12 6.567 1.553 -2.682 1.00 0.00 H new ATOM 0 HA SER A 12 7.659 0.111 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.037 0.542 -2.774 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.998 -0.689 -2.084 1.00 0.00 H new ATOM 0 HG SER A 12 9.955 -0.914 -4.111 1.00 0.00 H new ATOM 162 N LEU A 13 6.419 -2.163 -4.479 1.00 0.00 N ATOM 163 CA LEU A 13 5.468 -3.282 -4.482 1.00 0.00 C ATOM 164 C LEU A 13 5.065 -3.698 -3.058 1.00 0.00 C ATOM 165 O LEU A 13 3.908 -4.030 -2.803 1.00 0.00 O ATOM 166 CB LEU A 13 6.098 -4.471 -5.235 1.00 0.00 C ATOM 167 CG LEU A 13 6.524 -4.199 -6.696 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.049 -5.500 -7.323 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.391 -3.628 -7.564 1.00 0.00 C ATOM 0 H LEU A 13 7.302 -2.387 -4.938 1.00 0.00 H new ATOM 0 HA LEU A 13 4.557 -2.961 -4.987 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.974 -4.805 -4.678 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.385 -5.296 -5.233 1.00 0.00 H new ATOM 0 HG LEU A 13 7.306 -3.440 -6.664 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.350 -5.312 -8.353 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.907 -5.858 -6.754 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.263 -6.255 -7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.758 -3.460 -8.577 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.562 -4.335 -7.591 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.049 -2.683 -7.141 1.00 0.00 H new ATOM 181 N TYR A 14 5.995 -3.600 -2.108 1.00 0.00 N ATOM 182 CA TYR A 14 5.745 -3.826 -0.682 1.00 0.00 C ATOM 183 C TYR A 14 4.764 -2.809 -0.061 1.00 0.00 C ATOM 184 O TYR A 14 4.040 -3.134 0.882 1.00 0.00 O ATOM 185 CB TYR A 14 7.090 -3.791 0.054 1.00 0.00 C ATOM 186 CG TYR A 14 8.057 -4.891 -0.354 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.803 -6.227 0.016 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.200 -4.585 -1.119 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.683 -7.254 -0.375 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.084 -5.608 -1.521 1.00 0.00 C ATOM 191 CZ TYR A 14 9.826 -6.948 -1.147 1.00 0.00 C ATOM 192 OH TYR A 14 10.679 -7.938 -1.537 1.00 0.00 O ATOM 0 H TYR A 14 6.964 -3.356 -2.311 1.00 0.00 H new ATOM 0 HA TYR A 14 5.265 -4.799 -0.576 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.562 -2.825 -0.123 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.906 -3.865 1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.928 -6.464 0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.400 -3.561 -1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.484 -8.275 -0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.955 -5.369 -2.113 1.00 0.00 H new ATOM 0 HH TYR A 14 11.411 -7.551 -2.062 1.00 0.00 H new ATOM 202 N GLN A 15 4.715 -1.588 -0.602 1.00 0.00 N ATOM 203 CA GLN A 15 3.743 -0.561 -0.211 1.00 0.00 C ATOM 204 C GLN A 15 2.395 -0.790 -0.906 1.00 0.00 C ATOM 205 O GLN A 15 1.364 -0.656 -0.252 1.00 0.00 O ATOM 206 CB GLN A 15 4.289 0.846 -0.506 1.00 0.00 C ATOM 207 CG GLN A 15 5.557 1.162 0.305 1.00 0.00 C ATOM 208 CD GLN A 15 6.167 2.491 -0.121 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.961 2.551 -1.051 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.802 3.595 0.494 1.00 0.00 N ATOM 0 H GLN A 15 5.357 -1.281 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 15 3.579 -0.638 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.510 0.932 -1.570 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.522 1.586 -0.279 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.314 1.194 1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.287 0.364 0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.141 3.552 1.270 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.180 4.494 0.195 1.00 0.00 H new ATOM 219 N LEU A 16 2.380 -1.225 -2.178 1.00 0.00 N ATOM 220 CA LEU A 16 1.151 -1.664 -2.856 1.00 0.00 C ATOM 221 C LEU A 16 0.457 -2.785 -2.070 1.00 0.00 C ATOM 222 O LEU A 16 -0.746 -2.726 -1.832 1.00 0.00 O ATOM 223 CB LEU A 16 1.445 -2.119 -4.301 1.00 0.00 C ATOM 224 CG LEU A 16 2.110 -1.092 -5.233 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.147 -1.660 -6.659 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.403 0.267 -5.247 1.00 0.00 C ATOM 0 H LEU A 16 3.215 -1.282 -2.761 1.00 0.00 H new ATOM 0 HA LEU A 16 0.476 -0.809 -2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.085 -3.000 -4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.505 -2.431 -4.756 1.00 0.00 H new ATOM 0 HG LEU A 16 3.115 -0.918 -4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.617 -0.938 -7.326 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.720 -2.587 -6.667 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.130 -1.859 -6.998 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.925 0.942 -5.925 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.374 0.139 -5.584 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.406 0.689 -4.242 1.00 0.00 H new ATOM 238 N GLU A 17 1.230 -3.770 -1.603 1.00 0.00 N ATOM 239 CA GLU A 17 0.738 -4.886 -0.789 1.00 0.00 C ATOM 240 C GLU A 17 0.110 -4.428 0.543 1.00 0.00 C ATOM 241 O GLU A 17 -0.833 -5.061 1.021 1.00 0.00 O ATOM 242 CB GLU A 17 1.915 -5.849 -0.538 1.00 0.00 C ATOM 243 CG GLU A 17 1.495 -7.219 -0.005 1.00 0.00 C ATOM 244 CD GLU A 17 2.715 -8.126 0.220 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.324 -8.066 1.314 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.059 -8.920 -0.688 1.00 0.00 O ATOM 0 H GLU A 17 2.233 -3.815 -1.783 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.062 -5.387 -1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.464 -5.986 -1.470 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.602 -5.389 0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.952 -7.097 0.932 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.812 -7.692 -0.710 1.00 0.00 H new ATOM 253 N ASN A 18 0.591 -3.319 1.114 1.00 0.00 N ATOM 254 CA ASN A 18 0.028 -2.697 2.313 1.00 0.00 C ATOM 255 C ASN A 18 -1.211 -1.827 2.011 1.00 0.00 C ATOM 256 O ASN A 18 -2.117 -1.745 2.843 1.00 0.00 O ATOM 257 CB ASN A 18 1.135 -1.882 2.997 1.00 0.00 C ATOM 258 CG ASN A 18 0.666 -1.259 4.309 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.515 -1.936 5.320 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.413 0.039 4.333 1.00 0.00 N ATOM 0 H ASN A 18 1.400 -2.819 0.746 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.327 -3.482 2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.992 -2.527 3.189 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.473 -1.095 2.323 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.091 0.480 5.195 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.540 0.599 3.490 1.00 0.00 H new ATOM 267 N TYR A 19 -1.289 -1.199 0.828 1.00 0.00 N ATOM 268 CA TYR A 19 -2.469 -0.460 0.369 1.00 0.00 C ATOM 269 C TYR A 19 -3.662 -1.388 0.085 1.00 0.00 C ATOM 270 O TYR A 19 -4.804 -1.019 0.368 1.00 0.00 O ATOM 271 CB TYR A 19 -2.132 0.338 -0.903 1.00 0.00 C ATOM 272 CG TYR A 19 -1.007 1.365 -0.832 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.692 2.049 0.362 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.314 1.686 -2.014 1.00 0.00 C ATOM 275 CE1 TYR A 19 0.327 3.021 0.376 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.710 2.651 -2.010 1.00 0.00 C ATOM 277 CZ TYR A 19 1.033 3.324 -0.814 1.00 0.00 C ATOM 278 OH TYR A 19 2.010 4.270 -0.819 1.00 0.00 O ATOM 0 H TYR A 19 -0.522 -1.192 0.156 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.755 0.218 1.173 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.882 -0.376 -1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.037 0.857 -1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.235 1.826 1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.571 1.185 -2.936 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.570 3.535 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.247 2.875 -2.920 1.00 0.00 H new ATOM 0 HH TYR A 19 1.693 5.070 -0.350 1.00 0.00 H new ATOM 288 N CYS A 20 -3.415 -2.586 -0.460 1.00 0.00 N ATOM 289 CA CYS A 20 -4.456 -3.586 -0.755 1.00 0.00 C ATOM 290 C CYS A 20 -5.159 -4.134 0.502 1.00 0.00 C ATOM 291 O CYS A 20 -4.662 -3.999 1.623 1.00 0.00 O ATOM 292 CB CYS A 20 -3.814 -4.714 -1.568 1.00 0.00 C ATOM 293 SG CYS A 20 -3.172 -4.183 -3.173 1.00 0.00 S ATOM 0 H CYS A 20 -2.476 -2.894 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.245 -3.099 -1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.001 -5.150 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.551 -5.501 -1.725 1.00 0.00 H new ATOM 352 N ASN B 3 11.137 0.806 -4.773 1.00 0.00 N ATOM 353 CA ASN B 3 10.584 2.127 -5.043 1.00 0.00 C ATOM 354 C ASN B 3 10.685 2.529 -6.528 1.00 0.00 C ATOM 355 O ASN B 3 11.755 2.482 -7.140 1.00 0.00 O ATOM 356 CB ASN B 3 11.164 3.199 -4.115 1.00 0.00 C ATOM 357 CG ASN B 3 11.211 2.805 -2.639 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.247 2.431 -2.107 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.098 2.874 -1.929 1.00 0.00 N ATOM 0 HA ASN B 3 9.519 2.057 -4.820 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.174 3.439 -4.446 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.571 4.108 -4.216 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.106 2.616 -0.942 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.232 3.185 -2.368 1.00 0.00 H new ATOM 366 N GLN B 4 9.564 2.945 -7.114 1.00 0.00 N ATOM 367 CA GLN B 4 9.451 3.400 -8.502 1.00 0.00 C ATOM 368 C GLN B 4 8.413 4.532 -8.616 1.00 0.00 C ATOM 369 O GLN B 4 7.586 4.722 -7.725 1.00 0.00 O ATOM 370 CB GLN B 4 9.031 2.223 -9.411 1.00 0.00 C ATOM 371 CG GLN B 4 10.118 1.170 -9.699 1.00 0.00 C ATOM 372 CD GLN B 4 11.269 1.706 -10.549 1.00 0.00 C ATOM 373 OE1 GLN B 4 11.244 1.675 -11.772 1.00 0.00 O ATOM 374 NE2 GLN B 4 12.321 2.223 -9.948 1.00 0.00 N ATOM 0 H GLN B 4 8.674 2.976 -6.617 1.00 0.00 H new ATOM 0 HA GLN B 4 10.423 3.777 -8.821 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.180 1.721 -8.951 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.686 2.629 -10.362 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.515 0.800 -8.754 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.664 0.320 -10.209 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.361 2.258 -8.929 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.096 2.588 -10.501 1.00 0.00 H new ATOM 383 N HIS B 5 8.417 5.258 -9.737 1.00 0.00 N ATOM 384 CA HIS B 5 7.272 6.065 -10.159 1.00 0.00 C ATOM 385 C HIS B 5 6.291 5.138 -10.901 1.00 0.00 C ATOM 386 O HIS B 5 6.635 4.585 -11.950 1.00 0.00 O ATOM 387 CB HIS B 5 7.717 7.206 -11.090 1.00 0.00 C ATOM 388 CG HIS B 5 8.489 8.319 -10.426 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.954 9.418 -9.790 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.850 8.480 -10.418 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.964 10.213 -9.402 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.149 9.686 -9.769 1.00 0.00 N ATOM 0 H HIS B 5 9.212 5.302 -10.375 1.00 0.00 H new ATOM 0 HA HIS B 5 6.797 6.515 -9.287 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.332 6.784 -11.885 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.832 7.632 -11.563 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.961 9.597 -9.640 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.570 7.794 -10.840 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.844 11.145 -8.870 1.00 0.00 H new ATOM 400 N LEU B 6 5.080 4.972 -10.369 1.00 0.00 N ATOM 401 CA LEU B 6 4.017 4.153 -10.950 1.00 0.00 C ATOM 402 C LEU B 6 2.740 4.990 -11.016 1.00 0.00 C ATOM 403 O LEU B 6 2.358 5.628 -10.036 1.00 0.00 O ATOM 404 CB LEU B 6 3.798 2.900 -10.085 1.00 0.00 C ATOM 405 CG LEU B 6 4.981 1.920 -9.978 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.634 0.847 -8.938 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.300 1.246 -11.320 1.00 0.00 C ATOM 0 H LEU B 6 4.804 5.418 -9.494 1.00 0.00 H new ATOM 0 HA LEU B 6 4.292 3.832 -11.955 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.531 3.223 -9.079 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.941 2.357 -10.483 1.00 0.00 H new ATOM 0 HG LEU B 6 5.865 2.484 -9.680 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.462 0.144 -8.850 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.456 1.320 -7.972 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.737 0.313 -9.252 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.141 0.564 -11.194 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.429 0.688 -11.663 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.557 2.007 -12.057 1.00 0.00 H new ATOM 419 N CYS B 7 2.074 4.991 -12.172 1.00 0.00 N ATOM 420 CA CYS B 7 0.908 5.834 -12.452 1.00 0.00 C ATOM 421 C CYS B 7 -0.125 5.097 -13.305 1.00 0.00 C ATOM 422 O CYS B 7 0.218 4.197 -14.077 1.00 0.00 O ATOM 423 CB CYS B 7 1.378 7.108 -13.167 1.00 0.00 C ATOM 424 SG CYS B 7 0.529 8.637 -12.697 1.00 0.00 S ATOM 0 H CYS B 7 2.335 4.394 -12.957 1.00 0.00 H new ATOM 0 HA CYS B 7 0.425 6.091 -11.509 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.444 7.235 -12.979 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.258 6.964 -14.241 1.00 0.00 H new ATOM 429 N GLY B 8 -1.383 5.510 -13.170 1.00 0.00 N ATOM 430 CA GLY B 8 -2.512 5.107 -14.022 1.00 0.00 C ATOM 431 C GLY B 8 -2.621 3.600 -14.252 1.00 0.00 C ATOM 432 O GLY B 8 -2.639 2.802 -13.313 1.00 0.00 O ATOM 0 H GLY B 8 -1.661 6.161 -12.436 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.438 5.461 -13.569 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.419 5.604 -14.988 1.00 0.00 H new ATOM 436 N SER B 9 -2.684 3.201 -15.520 1.00 0.00 N ATOM 437 CA SER B 9 -2.780 1.800 -15.949 1.00 0.00 C ATOM 438 C SER B 9 -1.587 0.956 -15.480 1.00 0.00 C ATOM 439 O SER B 9 -1.778 -0.165 -15.016 1.00 0.00 O ATOM 440 CB SER B 9 -2.909 1.747 -17.480 1.00 0.00 C ATOM 441 OG SER B 9 -1.921 2.550 -18.118 1.00 0.00 O ATOM 0 H SER B 9 -2.670 3.857 -16.301 1.00 0.00 H new ATOM 0 HA SER B 9 -3.666 1.368 -15.484 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.814 0.715 -17.818 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.902 2.088 -17.774 1.00 0.00 H new ATOM 0 HG SER B 9 -2.030 2.492 -19.090 1.00 0.00 H new ATOM 447 N HIS B 10 -0.366 1.496 -15.497 1.00 0.00 N ATOM 448 CA HIS B 10 0.836 0.796 -15.026 1.00 0.00 C ATOM 449 C HIS B 10 0.779 0.516 -13.509 1.00 0.00 C ATOM 450 O HIS B 10 1.161 -0.566 -13.057 1.00 0.00 O ATOM 451 CB HIS B 10 2.076 1.634 -15.387 1.00 0.00 C ATOM 452 CG HIS B 10 2.191 1.999 -16.849 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.472 3.249 -17.351 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.044 1.160 -17.922 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.494 3.168 -18.693 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.240 1.907 -19.093 1.00 0.00 N ATOM 0 H HIS B 10 -0.180 2.438 -15.840 1.00 0.00 H new ATOM 0 HA HIS B 10 0.894 -0.174 -15.520 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.061 2.551 -14.798 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.969 1.081 -15.094 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.816 0.105 -17.874 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.688 3.997 -19.357 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.199 1.565 -20.053 1.00 0.00 H new ATOM 464 N LEU B 11 0.237 1.459 -12.722 1.00 0.00 N ATOM 465 CA LEU B 11 -0.032 1.262 -11.294 1.00 0.00 C ATOM 466 C LEU B 11 -1.149 0.234 -11.079 1.00 0.00 C ATOM 467 O LEU B 11 -0.986 -0.650 -10.244 1.00 0.00 O ATOM 468 CB LEU B 11 -0.349 2.619 -10.642 1.00 0.00 C ATOM 469 CG LEU B 11 -0.675 2.556 -9.136 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.451 1.950 -8.284 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.971 3.975 -8.640 1.00 0.00 C ATOM 0 H LEU B 11 -0.027 2.383 -13.063 1.00 0.00 H new ATOM 0 HA LEU B 11 0.855 0.854 -10.810 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.503 3.283 -10.787 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.195 3.067 -11.163 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.537 1.899 -9.023 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.149 1.939 -7.237 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.650 0.931 -8.615 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.354 2.550 -8.395 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.204 3.947 -7.575 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.098 4.607 -8.804 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.822 4.381 -9.187 1.00 0.00 H new ATOM 483 N VAL B 12 -2.245 0.304 -11.841 1.00 0.00 N ATOM 484 CA VAL B 12 -3.334 -0.695 -11.797 1.00 0.00 C ATOM 485 C VAL B 12 -2.832 -2.108 -12.132 1.00 0.00 C ATOM 486 O VAL B 12 -3.243 -3.065 -11.478 1.00 0.00 O ATOM 487 CB VAL B 12 -4.523 -0.295 -12.708 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.556 -1.421 -12.901 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.259 0.921 -12.117 1.00 0.00 C ATOM 0 H VAL B 12 -2.409 1.056 -12.511 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.698 -0.712 -10.770 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.085 -0.066 -13.679 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.359 -1.071 -13.549 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.072 -2.284 -13.357 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.969 -1.706 -11.933 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.092 1.193 -12.765 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.637 0.671 -11.126 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.570 1.762 -12.041 1.00 0.00 H new ATOM 499 N GLU B 13 -1.915 -2.249 -13.093 1.00 0.00 N ATOM 500 CA GLU B 13 -1.261 -3.520 -13.418 1.00 0.00 C ATOM 501 C GLU B 13 -0.366 -4.005 -12.268 1.00 0.00 C ATOM 502 O GLU B 13 -0.464 -5.170 -11.886 1.00 0.00 O ATOM 503 CB GLU B 13 -0.447 -3.382 -14.712 1.00 0.00 C ATOM 504 CG GLU B 13 -1.330 -3.410 -15.966 1.00 0.00 C ATOM 505 CD GLU B 13 -0.476 -3.360 -17.242 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.099 -2.289 -17.554 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.371 -4.395 -17.942 1.00 0.00 O ATOM 0 H GLU B 13 -1.601 -1.473 -13.676 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.039 -4.268 -13.567 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.114 -2.448 -14.687 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.282 -4.190 -14.767 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.938 -4.314 -15.967 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -2.017 -2.564 -15.950 1.00 0.00 H new ATOM 514 N ALA B 14 0.459 -3.137 -11.669 1.00 0.00 N ATOM 515 CA ALA B 14 1.296 -3.505 -10.518 1.00 0.00 C ATOM 516 C ALA B 14 0.448 -3.954 -9.310 1.00 0.00 C ATOM 517 O ALA B 14 0.699 -5.014 -8.729 1.00 0.00 O ATOM 518 CB ALA B 14 2.211 -2.321 -10.182 1.00 0.00 C ATOM 0 H ALA B 14 0.566 -2.167 -11.965 1.00 0.00 H new ATOM 0 HA ALA B 14 1.912 -4.367 -10.776 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.840 -2.577 -9.329 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.841 -2.093 -11.042 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.604 -1.450 -9.936 1.00 0.00 H new ATOM 524 N LEU B 15 -0.602 -3.193 -8.985 1.00 0.00 N ATOM 525 CA LEU B 15 -1.596 -3.539 -7.965 1.00 0.00 C ATOM 526 C LEU B 15 -2.217 -4.914 -8.232 1.00 0.00 C ATOM 527 O LEU B 15 -2.194 -5.775 -7.359 1.00 0.00 O ATOM 528 CB LEU B 15 -2.669 -2.431 -7.937 1.00 0.00 C ATOM 529 CG LEU B 15 -2.239 -1.143 -7.205 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.185 0.002 -7.586 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.267 -1.321 -5.677 1.00 0.00 C ATOM 0 H LEU B 15 -0.788 -2.297 -9.436 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.112 -3.604 -6.990 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.939 -2.178 -8.962 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.566 -2.824 -7.459 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.217 -0.915 -7.507 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.881 0.912 -7.069 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.143 0.165 -8.663 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.204 -0.257 -7.297 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.958 -0.393 -5.197 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.278 -1.575 -5.359 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.585 -2.122 -5.391 1.00 0.00 H new ATOM 543 N TYR B 16 -2.695 -5.177 -9.450 1.00 0.00 N ATOM 544 CA TYR B 16 -3.253 -6.478 -9.836 1.00 0.00 C ATOM 545 C TYR B 16 -2.229 -7.630 -9.757 1.00 0.00 C ATOM 546 O TYR B 16 -2.574 -8.737 -9.336 1.00 0.00 O ATOM 547 CB TYR B 16 -3.862 -6.371 -11.238 1.00 0.00 C ATOM 548 CG TYR B 16 -4.474 -7.668 -11.730 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.714 -8.094 -11.214 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.786 -8.465 -12.667 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.271 -9.317 -11.633 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.344 -9.687 -13.093 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.587 -10.118 -12.575 1.00 0.00 C ATOM 554 OH TYR B 16 -6.115 -11.303 -12.989 1.00 0.00 O ATOM 0 H TYR B 16 -2.707 -4.489 -10.203 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.030 -6.730 -9.114 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.627 -5.595 -11.235 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.089 -6.054 -11.938 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.238 -7.481 -10.496 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.833 -8.140 -13.058 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.221 -9.643 -11.235 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.821 -10.295 -13.816 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.512 -11.721 -13.639 1.00 0.00 H new ATOM 564 N LEU B 17 -0.959 -7.384 -10.097 1.00 0.00 N ATOM 565 CA LEU B 17 0.110 -8.388 -10.014 1.00 0.00 C ATOM 566 C LEU B 17 0.545 -8.694 -8.574 1.00 0.00 C ATOM 567 O LEU B 17 0.877 -9.842 -8.279 1.00 0.00 O ATOM 568 CB LEU B 17 1.307 -7.942 -10.877 1.00 0.00 C ATOM 569 CG LEU B 17 1.062 -8.030 -12.399 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.182 -7.291 -13.147 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.990 -9.486 -12.883 1.00 0.00 C ATOM 0 H LEU B 17 -0.641 -6.477 -10.440 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.292 -9.324 -10.403 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.561 -6.913 -10.621 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.171 -8.556 -10.624 1.00 0.00 H new ATOM 0 HG LEU B 17 0.101 -7.561 -12.609 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.006 -7.355 -14.221 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.194 -6.244 -12.843 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.142 -7.749 -12.909 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.817 -9.504 -13.959 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.930 -9.991 -12.659 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.173 -9.998 -12.375 1.00 0.00 H new ATOM 583 N VAL B 18 0.505 -7.707 -7.678 1.00 0.00 N ATOM 584 CA VAL B 18 0.831 -7.878 -6.247 1.00 0.00 C ATOM 585 C VAL B 18 -0.362 -8.459 -5.462 1.00 0.00 C ATOM 586 O VAL B 18 -0.161 -9.263 -4.553 1.00 0.00 O ATOM 587 CB VAL B 18 1.288 -6.533 -5.628 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.528 -6.595 -4.109 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.620 -6.069 -6.251 1.00 0.00 C ATOM 0 H VAL B 18 0.243 -6.752 -7.921 1.00 0.00 H new ATOM 0 HA VAL B 18 1.653 -8.591 -6.177 1.00 0.00 H new ATOM 0 HB VAL B 18 0.468 -5.846 -5.836 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.845 -5.616 -3.750 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.605 -6.884 -3.606 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.304 -7.329 -3.893 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.922 -5.123 -5.802 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.389 -6.820 -6.067 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.492 -5.936 -7.325 1.00 0.00 H new ATOM 599 N CYS B 19 -1.593 -8.058 -5.802 1.00 0.00 N ATOM 600 CA CYS B 19 -2.781 -8.227 -4.948 1.00 0.00 C ATOM 601 C CYS B 19 -3.962 -8.970 -5.593 1.00 0.00 C ATOM 602 O CYS B 19 -5.035 -9.026 -4.990 1.00 0.00 O ATOM 603 CB CYS B 19 -3.276 -6.842 -4.509 1.00 0.00 C ATOM 604 SG CYS B 19 -2.046 -5.763 -3.744 1.00 0.00 S ATOM 0 H CYS B 19 -1.798 -7.600 -6.690 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.450 -8.849 -4.116 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.685 -6.332 -5.381 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.097 -6.979 -3.806 1.00 0.00 H new ATOM 609 N GLY B 20 -3.818 -9.516 -6.804 1.00 0.00 N ATOM 610 CA GLY B 20 -4.946 -9.995 -7.632 1.00 0.00 C ATOM 611 C GLY B 20 -5.849 -11.064 -6.999 1.00 0.00 C ATOM 612 O GLY B 20 -7.033 -11.120 -7.326 1.00 0.00 O ATOM 0 H GLY B 20 -2.909 -9.642 -7.248 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.565 -9.137 -7.896 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -4.542 -10.395 -8.562 1.00 0.00 H new ATOM 616 N GLU B 21 -5.323 -11.875 -6.073 1.00 0.00 N ATOM 617 CA GLU B 21 -6.101 -12.867 -5.306 1.00 0.00 C ATOM 618 C GLU B 21 -6.863 -12.275 -4.096 1.00 0.00 C ATOM 619 O GLU B 21 -7.840 -12.868 -3.628 1.00 0.00 O ATOM 620 CB GLU B 21 -5.182 -14.025 -4.874 1.00 0.00 C ATOM 621 CG GLU B 21 -4.111 -13.645 -3.839 1.00 0.00 C ATOM 622 CD GLU B 21 -3.199 -14.842 -3.534 1.00 0.00 C ATOM 623 OE1 GLU B 21 -2.165 -15.013 -4.227 1.00 0.00 O ATOM 624 OE2 GLU B 21 -3.503 -15.618 -2.600 1.00 0.00 O ATOM 0 H GLU B 21 -4.333 -11.864 -5.829 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.878 -13.240 -5.974 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.798 -14.825 -4.462 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.687 -14.427 -5.758 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -3.514 -12.814 -4.215 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.590 -13.304 -2.921 1.00 0.00 H new ATOM 631 N ARG B 22 -6.429 -11.109 -3.597 1.00 0.00 N ATOM 632 CA ARG B 22 -7.036 -10.359 -2.481 1.00 0.00 C ATOM 633 C ARG B 22 -8.076 -9.334 -2.966 1.00 0.00 C ATOM 634 O ARG B 22 -9.141 -9.187 -2.358 1.00 0.00 O ATOM 635 CB ARG B 22 -5.930 -9.600 -1.717 1.00 0.00 C ATOM 636 CG ARG B 22 -4.952 -10.518 -0.965 1.00 0.00 C ATOM 637 CD ARG B 22 -3.671 -9.786 -0.542 1.00 0.00 C ATOM 638 NE ARG B 22 -3.936 -8.651 0.355 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.091 -7.684 0.679 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.871 -7.601 0.197 1.00 0.00 N ATOM 641 NH2 ARG B 22 -3.483 -6.753 1.505 1.00 0.00 N ATOM 0 H ARG B 22 -5.607 -10.639 -3.976 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.539 -11.082 -1.839 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.369 -8.988 -2.423 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.396 -8.919 -1.004 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.445 -10.923 -0.081 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.691 -11.364 -1.600 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.003 -10.489 -0.044 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.152 -9.428 -1.431 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.866 -8.604 0.770 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.534 -8.304 -0.461 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.262 -6.834 0.481 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.427 -6.778 1.890 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.845 -6.001 1.765 1.00 0.00 H new ATOM 655 N GLY B 23 -7.754 -8.622 -4.051 1.00 0.00 N ATOM 656 CA GLY B 23 -8.405 -7.378 -4.483 1.00 0.00 C ATOM 657 C GLY B 23 -7.603 -6.161 -4.015 1.00 0.00 C ATOM 658 O GLY B 23 -7.120 -6.120 -2.880 1.00 0.00 O ATOM 0 H GLY B 23 -7.002 -8.907 -4.679 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.494 -7.366 -5.569 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.416 -7.331 -4.079 1.00 0.00 H new ATOM 662 N PHE B 24 -7.445 -5.172 -4.898 1.00 0.00 N ATOM 663 CA PHE B 24 -6.582 -4.008 -4.679 1.00 0.00 C ATOM 664 C PHE B 24 -7.343 -2.711 -4.354 1.00 0.00 C ATOM 665 O PHE B 24 -8.551 -2.591 -4.568 1.00 0.00 O ATOM 666 CB PHE B 24 -5.648 -3.840 -5.890 1.00 0.00 C ATOM 667 CG PHE B 24 -6.305 -3.521 -7.217 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.605 -2.186 -7.556 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.571 -4.551 -8.141 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.187 -1.885 -8.800 1.00 0.00 C ATOM 671 CE2 PHE B 24 -7.146 -4.248 -9.388 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.457 -2.917 -9.716 1.00 0.00 C ATOM 0 H PHE B 24 -7.921 -5.157 -5.800 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.993 -4.203 -3.783 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.936 -3.046 -5.663 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.074 -4.759 -6.007 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.387 -1.392 -6.858 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.333 -5.574 -7.891 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.426 -0.862 -9.052 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.349 -5.039 -10.095 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.904 -2.687 -10.672 1.00 0.00 H new ATOM 682 N PHE B 25 -6.593 -1.724 -3.850 1.00 0.00 N ATOM 683 CA PHE B 25 -7.041 -0.363 -3.539 1.00 0.00 C ATOM 684 C PHE B 25 -6.444 0.628 -4.549 1.00 0.00 C ATOM 685 O PHE B 25 -5.338 0.411 -5.042 1.00 0.00 O ATOM 686 CB PHE B 25 -6.590 -0.050 -2.106 1.00 0.00 C ATOM 687 CG PHE B 25 -7.059 1.275 -1.537 1.00 0.00 C ATOM 688 CD1 PHE B 25 -8.418 1.456 -1.219 1.00 0.00 C ATOM 689 CD2 PHE B 25 -6.135 2.299 -1.262 1.00 0.00 C ATOM 690 CE1 PHE B 25 -8.846 2.655 -0.617 1.00 0.00 C ATOM 691 CE2 PHE B 25 -6.565 3.491 -0.655 1.00 0.00 C ATOM 692 CZ PHE B 25 -7.920 3.671 -0.329 1.00 0.00 C ATOM 0 H PHE B 25 -5.605 -1.861 -3.637 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.125 -0.276 -3.609 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.942 -0.848 -1.453 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.501 -0.071 -2.076 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.132 0.676 -1.437 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.094 2.169 -1.518 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.890 2.794 -0.376 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.851 4.272 -0.438 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.248 4.586 0.141 1.00 0.00 H new