USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -39:sc= 0.273 USER MOD Single : A 9 SER OG : rot -39:sc= -1.67! USER MOD Single : A 12 SER OG : rot -170:sc= -0.474 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.83! C(o=-1.8!,f=-0.66!) USER MOD Single : A 18 ASN : amide:sc= -0.389 K(o=-0.39,f=-2.8!) USER MOD Single : A 19 TYR OH : rot 15:sc= -1.09! USER MOD Single : B 4 GLN : amide:sc= -3.16! C(o=-3.2!,f=-8.9!) USER MOD Single : B 5 HIS : no HD1:sc= -0.63 X(o=-0.63,f=-0.85!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.226 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0184 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.191 4.010 0.732 1.00 0.00 N ATOM 11 CA ILE A 2 -3.980 3.480 0.045 1.00 0.00 C ATOM 12 C ILE A 2 -3.943 3.991 -1.393 1.00 0.00 C ATOM 13 O ILE A 2 -2.941 3.897 -2.068 1.00 0.00 O ATOM 14 CB ILE A 2 -4.025 1.955 0.034 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.693 1.411 -0.492 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.162 1.493 -0.877 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.841 -0.073 -0.835 1.00 0.00 C ATOM 0 HA ILE A 2 -3.090 3.816 0.576 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.193 1.584 1.045 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.385 1.969 -1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.913 1.545 0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.199 0.404 -0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.109 1.884 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.990 1.861 -1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.892 -0.456 -1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.129 -0.626 0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.608 -0.195 -1.600 1.00 0.00 H new ATOM 29 N VAL A 3 -5.029 4.521 -1.876 1.00 0.00 N ATOM 30 CA VAL A 3 -5.042 5.032 -3.273 1.00 0.00 C ATOM 31 C VAL A 3 -4.678 6.518 -3.283 1.00 0.00 C ATOM 32 O VAL A 3 -3.795 6.945 -4.001 1.00 0.00 O ATOM 33 CB VAL A 3 -6.430 4.829 -3.875 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.444 5.353 -5.312 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.760 3.335 -3.871 1.00 0.00 C ATOM 0 H VAL A 3 -5.906 4.623 -1.366 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.310 4.485 -3.868 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.171 5.371 -3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.435 5.208 -5.742 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.199 6.415 -5.314 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.708 4.810 -5.905 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.750 3.180 -4.299 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.020 2.797 -4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.745 2.962 -2.847 1.00 0.00 H new ATOM 45 N GLU A 4 -5.355 7.311 -2.497 1.00 0.00 N ATOM 46 CA GLU A 4 -5.054 8.772 -2.466 1.00 0.00 C ATOM 47 C GLU A 4 -3.684 9.013 -1.825 1.00 0.00 C ATOM 48 O GLU A 4 -2.721 9.303 -2.502 1.00 0.00 O ATOM 49 CB GLU A 4 -6.130 9.498 -1.654 1.00 0.00 C ATOM 50 CG GLU A 4 -7.292 9.878 -2.573 1.00 0.00 C ATOM 51 CD GLU A 4 -7.927 8.609 -3.144 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.330 7.767 -2.360 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.998 8.501 -4.357 1.00 0.00 O ATOM 0 H GLU A 4 -6.105 7.010 -1.874 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.043 9.154 -3.487 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.485 8.858 -0.846 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.711 10.392 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.035 10.452 -2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.936 10.515 -3.383 1.00 0.00 H new ATOM 60 N GLN A 5 -3.596 8.908 -0.526 1.00 0.00 N ATOM 61 CA GLN A 5 -2.290 9.143 0.162 1.00 0.00 C ATOM 62 C GLN A 5 -1.149 8.537 -0.661 1.00 0.00 C ATOM 63 O GLN A 5 -0.032 9.013 -0.637 1.00 0.00 O ATOM 64 CB GLN A 5 -2.320 8.493 1.545 1.00 0.00 C ATOM 65 CG GLN A 5 -1.091 8.932 2.342 1.00 0.00 C ATOM 66 CD GLN A 5 -1.418 8.914 3.837 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.099 9.790 4.332 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.958 7.947 4.581 1.00 0.00 N ATOM 0 H GLN A 5 -4.373 8.669 0.091 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.127 10.216 0.264 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.230 8.778 2.073 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.335 7.407 1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.253 8.266 2.134 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.786 9.933 2.038 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.386 7.212 4.165 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.170 7.926 5.579 1.00 0.00 H new ATOM 77 N CYS A 6 -1.424 7.495 -1.394 1.00 0.00 N ATOM 78 CA CYS A 6 -0.359 6.863 -2.222 1.00 0.00 C ATOM 79 C CYS A 6 -0.353 7.502 -3.612 1.00 0.00 C ATOM 80 O CYS A 6 0.686 7.714 -4.204 1.00 0.00 O ATOM 81 CB CYS A 6 -0.638 5.366 -2.341 1.00 0.00 C ATOM 82 SG CYS A 6 -0.734 4.647 -0.681 1.00 0.00 S ATOM 0 H CYS A 6 -2.341 7.053 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 6 0.614 7.013 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.572 5.199 -2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.151 4.881 -2.916 1.00 0.00 H new ATOM 87 N CYS A 7 -1.508 7.809 -4.138 1.00 0.00 N ATOM 88 CA CYS A 7 -1.572 8.430 -5.489 1.00 0.00 C ATOM 89 C CYS A 7 -1.454 9.953 -5.369 1.00 0.00 C ATOM 90 O CYS A 7 -0.682 10.579 -6.067 1.00 0.00 O ATOM 91 CB CYS A 7 -2.905 8.064 -6.141 1.00 0.00 C ATOM 92 SG CYS A 7 -3.028 8.868 -7.757 1.00 0.00 S ATOM 0 H CYS A 7 -2.411 7.656 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.749 8.061 -6.101 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.982 6.983 -6.254 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.732 8.377 -5.503 1.00 0.00 H new ATOM 97 N THR A 8 -2.207 10.555 -4.489 1.00 0.00 N ATOM 98 CA THR A 8 -2.128 12.035 -4.328 1.00 0.00 C ATOM 99 C THR A 8 -0.874 12.397 -3.524 1.00 0.00 C ATOM 100 O THR A 8 -0.630 13.548 -3.223 1.00 0.00 O ATOM 101 CB THR A 8 -3.372 12.538 -3.589 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.449 13.952 -3.704 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.289 12.148 -2.112 1.00 0.00 C ATOM 0 H THR A 8 -2.873 10.086 -3.875 1.00 0.00 H new ATOM 0 HA THR A 8 -2.077 12.503 -5.311 1.00 0.00 H new ATOM 0 HB THR A 8 -4.261 12.087 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.550 14.335 -3.635 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.176 12.508 -1.590 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.232 11.063 -2.025 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.400 12.595 -1.667 1.00 0.00 H new ATOM 111 N SER A 9 -0.075 11.423 -3.177 1.00 0.00 N ATOM 112 CA SER A 9 1.162 11.709 -2.399 1.00 0.00 C ATOM 113 C SER A 9 2.124 10.524 -2.534 1.00 0.00 C ATOM 114 O SER A 9 2.239 9.927 -3.585 1.00 0.00 O ATOM 115 CB SER A 9 0.802 11.925 -0.928 1.00 0.00 C ATOM 116 OG SER A 9 -0.424 12.639 -0.844 1.00 0.00 O ATOM 0 H SER A 9 -0.228 10.440 -3.400 1.00 0.00 H new ATOM 0 HA SER A 9 1.641 12.610 -2.783 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.713 10.965 -0.419 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.594 12.480 -0.426 1.00 0.00 H new ATOM 0 HG SER A 9 -0.451 13.326 -1.543 1.00 0.00 H new ATOM 122 N ILE A 10 2.821 10.176 -1.484 1.00 0.00 N ATOM 123 CA ILE A 10 3.773 9.033 -1.572 1.00 0.00 C ATOM 124 C ILE A 10 3.405 7.976 -0.529 1.00 0.00 C ATOM 125 O ILE A 10 2.786 8.270 0.475 1.00 0.00 O ATOM 126 CB ILE A 10 5.190 9.537 -1.310 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.614 10.464 -2.454 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.151 8.349 -1.218 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.973 9.633 -3.686 1.00 0.00 C ATOM 0 H ILE A 10 2.772 10.633 -0.573 1.00 0.00 H new ATOM 0 HA ILE A 10 3.720 8.590 -2.567 1.00 0.00 H new ATOM 0 HB ILE A 10 5.216 10.087 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.806 11.155 -2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.469 11.067 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.162 8.712 -1.031 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.844 7.695 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.133 7.793 -2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.274 10.296 -4.497 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.795 8.960 -3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.106 9.050 -3.997 1.00 0.00 H new ATOM 141 N CYS A 11 3.779 6.745 -0.757 1.00 0.00 N ATOM 142 CA CYS A 11 3.445 5.675 0.227 1.00 0.00 C ATOM 143 C CYS A 11 4.644 4.741 0.406 1.00 0.00 C ATOM 144 O CYS A 11 5.281 4.343 -0.548 1.00 0.00 O ATOM 145 CB CYS A 11 2.250 4.870 -0.284 1.00 0.00 C ATOM 146 SG CYS A 11 0.719 5.594 0.353 1.00 0.00 S ATOM 0 H CYS A 11 4.299 6.435 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 11 3.198 6.133 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.238 4.868 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.334 3.831 0.035 1.00 0.00 H new ATOM 151 N SER A 12 4.952 4.382 1.622 1.00 0.00 N ATOM 152 CA SER A 12 6.105 3.468 1.858 1.00 0.00 C ATOM 153 C SER A 12 5.636 2.020 1.744 1.00 0.00 C ATOM 154 O SER A 12 4.581 1.657 2.226 1.00 0.00 O ATOM 155 CB SER A 12 6.677 3.713 3.254 1.00 0.00 C ATOM 156 OG SER A 12 6.080 2.806 4.170 1.00 0.00 O ATOM 0 H SER A 12 4.456 4.682 2.461 1.00 0.00 H new ATOM 0 HA SER A 12 6.878 3.659 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.759 3.580 3.245 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.485 4.740 3.564 1.00 0.00 H new ATOM 0 HG SER A 12 6.321 3.059 5.085 1.00 0.00 H new ATOM 162 N LEU A 13 6.412 1.189 1.106 1.00 0.00 N ATOM 163 CA LEU A 13 6.010 -0.234 0.957 1.00 0.00 C ATOM 164 C LEU A 13 5.500 -0.758 2.300 1.00 0.00 C ATOM 165 O LEU A 13 4.709 -1.679 2.360 1.00 0.00 O ATOM 166 CB LEU A 13 7.216 -1.062 0.509 1.00 0.00 C ATOM 167 CG LEU A 13 8.454 -0.630 1.297 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.127 -1.859 1.909 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.435 0.073 0.357 1.00 0.00 C ATOM 0 H LEU A 13 7.306 1.435 0.682 1.00 0.00 H new ATOM 0 HA LEU A 13 5.220 -0.314 0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.022 -2.123 0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.386 -0.927 -0.559 1.00 0.00 H new ATOM 0 HG LEU A 13 8.157 0.053 2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.009 -1.549 2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.428 -2.361 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.424 -2.544 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.318 0.382 0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.731 -0.611 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.957 0.950 -0.078 1.00 0.00 H new ATOM 181 N TYR A 14 5.947 -0.177 3.378 1.00 0.00 N ATOM 182 CA TYR A 14 5.493 -0.637 4.719 1.00 0.00 C ATOM 183 C TYR A 14 3.965 -0.635 4.770 1.00 0.00 C ATOM 184 O TYR A 14 3.341 -1.657 4.974 1.00 0.00 O ATOM 185 CB TYR A 14 6.042 0.312 5.790 1.00 0.00 C ATOM 186 CG TYR A 14 6.545 -0.481 6.974 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.800 -1.101 6.921 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.755 -0.595 8.126 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.266 -1.836 8.020 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.220 -1.330 9.225 1.00 0.00 C ATOM 191 CZ TYR A 14 7.476 -1.950 9.172 1.00 0.00 C ATOM 192 OH TYR A 14 7.934 -2.673 10.254 1.00 0.00 O ATOM 0 H TYR A 14 6.609 0.599 3.388 1.00 0.00 H new ATOM 0 HA TYR A 14 5.859 -1.647 4.902 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.851 0.914 5.375 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.262 1.003 6.110 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.409 -1.013 6.033 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.788 -0.116 8.167 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.233 -2.314 7.979 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.611 -1.419 10.112 1.00 0.00 H new ATOM 0 HH TYR A 14 7.265 -2.651 10.969 1.00 0.00 H new ATOM 202 N GLN A 15 3.355 0.502 4.581 1.00 0.00 N ATOM 203 CA GLN A 15 1.853 0.540 4.619 1.00 0.00 C ATOM 204 C GLN A 15 1.315 -0.309 3.469 1.00 0.00 C ATOM 205 O GLN A 15 0.219 -0.831 3.527 1.00 0.00 O ATOM 206 CB GLN A 15 1.311 1.980 4.478 1.00 0.00 C ATOM 207 CG GLN A 15 1.665 2.814 5.720 1.00 0.00 C ATOM 208 CD GLN A 15 1.525 1.962 6.984 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.486 1.955 7.613 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.534 1.238 7.383 1.00 0.00 N ATOM 0 H GLN A 15 3.815 1.395 4.404 1.00 0.00 H new ATOM 0 HA GLN A 15 1.525 0.151 5.583 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.731 2.447 3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.229 1.956 4.345 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.685 3.190 5.637 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.009 3.683 5.783 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.406 1.244 6.855 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.450 0.666 8.223 1.00 0.00 H new ATOM 219 N LEU A 16 2.079 -0.448 2.420 1.00 0.00 N ATOM 220 CA LEU A 16 1.620 -1.254 1.264 1.00 0.00 C ATOM 221 C LEU A 16 1.661 -2.742 1.610 1.00 0.00 C ATOM 222 O LEU A 16 0.761 -3.485 1.273 1.00 0.00 O ATOM 223 CB LEU A 16 2.532 -0.979 0.072 1.00 0.00 C ATOM 224 CG LEU A 16 1.703 -0.386 -1.061 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.862 0.775 -0.526 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.633 0.119 -2.167 1.00 0.00 C ATOM 0 H LEU A 16 3.006 -0.034 2.318 1.00 0.00 H new ATOM 0 HA LEU A 16 0.594 -0.980 1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.327 -0.290 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.012 -1.901 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 16 1.043 -1.153 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.269 1.199 -1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.197 0.412 0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.519 1.543 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.039 0.543 -2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.296 0.885 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.228 -0.711 -2.549 1.00 0.00 H new ATOM 238 N GLU A 17 2.689 -3.195 2.278 1.00 0.00 N ATOM 239 CA GLU A 17 2.742 -4.642 2.623 1.00 0.00 C ATOM 240 C GLU A 17 1.650 -4.948 3.644 1.00 0.00 C ATOM 241 O GLU A 17 1.304 -6.088 3.878 1.00 0.00 O ATOM 242 CB GLU A 17 4.111 -4.993 3.207 1.00 0.00 C ATOM 243 CG GLU A 17 5.012 -5.542 2.099 1.00 0.00 C ATOM 244 CD GLU A 17 6.139 -6.368 2.720 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.838 -7.383 3.326 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.285 -5.972 2.579 1.00 0.00 O ATOM 0 H GLU A 17 3.481 -2.635 2.594 1.00 0.00 H new ATOM 0 HA GLU A 17 2.584 -5.237 1.724 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.565 -4.109 3.655 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.001 -5.732 4.001 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.430 -6.159 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.428 -4.722 1.514 1.00 0.00 H new ATOM 253 N ASN A 18 1.089 -3.933 4.241 1.00 0.00 N ATOM 254 CA ASN A 18 0.005 -4.162 5.232 1.00 0.00 C ATOM 255 C ASN A 18 -1.252 -4.612 4.486 1.00 0.00 C ATOM 256 O ASN A 18 -2.191 -5.112 5.070 1.00 0.00 O ATOM 257 CB ASN A 18 -0.284 -2.862 5.985 1.00 0.00 C ATOM 258 CG ASN A 18 -0.037 -3.070 7.480 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.632 -4.005 7.873 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.551 -2.230 8.336 1.00 0.00 N ATOM 0 H ASN A 18 1.336 -2.956 4.084 1.00 0.00 H new ATOM 0 HA ASN A 18 0.309 -4.927 5.946 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.354 -2.062 5.608 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.316 -2.553 5.816 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.391 -2.358 9.335 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.113 -1.445 8.006 1.00 0.00 H new ATOM 267 N TYR A 19 -1.268 -4.439 3.191 1.00 0.00 N ATOM 268 CA TYR A 19 -2.455 -4.857 2.394 1.00 0.00 C ATOM 269 C TYR A 19 -2.270 -6.303 1.934 1.00 0.00 C ATOM 270 O TYR A 19 -3.214 -6.974 1.568 1.00 0.00 O ATOM 271 CB TYR A 19 -2.594 -3.943 1.174 1.00 0.00 C ATOM 272 CG TYR A 19 -3.270 -2.658 1.589 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.570 -1.710 2.348 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.600 -2.417 1.222 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.201 -0.522 2.740 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.232 -1.230 1.615 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.532 -0.283 2.374 1.00 0.00 C ATOM 278 OH TYR A 19 -5.155 0.886 2.762 1.00 0.00 O ATOM 0 H TYR A 19 -0.508 -4.025 2.651 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.354 -4.783 3.006 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.612 -3.731 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.176 -4.439 0.397 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.544 -1.895 2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.139 -3.147 0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.662 0.209 3.324 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.258 -1.045 1.333 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.482 1.529 3.068 1.00 0.00 H new ATOM 288 N CYS A 20 -1.059 -6.787 1.951 1.00 0.00 N ATOM 289 CA CYS A 20 -0.809 -8.190 1.518 1.00 0.00 C ATOM 290 C CYS A 20 -1.881 -9.103 2.120 1.00 0.00 C ATOM 291 O CYS A 20 -2.439 -8.816 3.161 1.00 0.00 O ATOM 292 CB CYS A 20 0.568 -8.636 2.015 1.00 0.00 C ATOM 293 SG CYS A 20 1.687 -8.829 0.607 1.00 0.00 S ATOM 0 H CYS A 20 -0.231 -6.270 2.247 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.843 -8.249 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.969 -7.902 2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.483 -9.578 2.557 1.00 0.00 H new ATOM 366 N GLN B 4 7.343 6.701 -3.821 1.00 0.00 N ATOM 367 CA GLN B 4 6.309 5.699 -4.197 1.00 0.00 C ATOM 368 C GLN B 4 5.060 6.384 -4.748 1.00 0.00 C ATOM 369 O GLN B 4 4.047 6.474 -4.082 1.00 0.00 O ATOM 370 CB GLN B 4 5.929 4.879 -2.965 1.00 0.00 C ATOM 371 CG GLN B 4 6.313 3.415 -3.183 1.00 0.00 C ATOM 372 CD GLN B 4 7.115 2.913 -1.981 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.643 2.092 -1.221 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.317 3.376 -1.775 1.00 0.00 N ATOM 0 HA GLN B 4 6.721 5.051 -4.971 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.437 5.271 -2.084 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.858 4.960 -2.778 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.417 2.809 -3.314 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.902 3.314 -4.094 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.714 4.066 -2.413 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.860 3.048 -0.976 1.00 0.00 H new ATOM 383 N HIS B 5 5.110 6.829 -5.973 1.00 0.00 N ATOM 384 CA HIS B 5 3.909 7.460 -6.579 1.00 0.00 C ATOM 385 C HIS B 5 2.993 6.328 -7.032 1.00 0.00 C ATOM 386 O HIS B 5 3.272 5.641 -7.995 1.00 0.00 O ATOM 387 CB HIS B 5 4.320 8.313 -7.782 1.00 0.00 C ATOM 388 CG HIS B 5 4.329 9.763 -7.386 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.429 10.263 -6.469 1.00 0.00 N ATOM 390 CD2 HIS B 5 5.125 10.800 -7.787 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.700 11.570 -6.340 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.730 11.944 -7.126 1.00 0.00 N ATOM 0 H HIS B 5 5.930 6.782 -6.578 1.00 0.00 H new ATOM 0 HA HIS B 5 3.404 8.107 -5.862 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.308 8.014 -8.133 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.627 8.154 -8.608 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.930 10.734 -8.503 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.160 12.240 -5.687 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.132 12.877 -7.213 1.00 0.00 H new ATOM 400 N LEU B 6 1.926 6.096 -6.326 1.00 0.00 N ATOM 401 CA LEU B 6 1.030 4.970 -6.701 1.00 0.00 C ATOM 402 C LEU B 6 -0.323 5.490 -7.184 1.00 0.00 C ATOM 403 O LEU B 6 -1.087 6.054 -6.429 1.00 0.00 O ATOM 404 CB LEU B 6 0.824 4.081 -5.479 1.00 0.00 C ATOM 405 CG LEU B 6 1.945 3.047 -5.399 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.186 3.669 -4.753 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.472 1.870 -4.550 1.00 0.00 C ATOM 0 H LEU B 6 1.636 6.634 -5.509 1.00 0.00 H new ATOM 0 HA LEU B 6 1.490 4.404 -7.511 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.811 4.688 -4.574 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.142 3.580 -5.541 1.00 0.00 H new ATOM 0 HG LEU B 6 2.198 2.708 -6.404 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.980 2.925 -4.700 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.522 4.516 -5.351 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.940 4.010 -3.747 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.265 1.125 -4.486 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.222 2.221 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.590 1.422 -5.008 1.00 0.00 H new ATOM 419 N CYS B 7 -0.635 5.283 -8.434 1.00 0.00 N ATOM 420 CA CYS B 7 -1.947 5.749 -8.958 1.00 0.00 C ATOM 421 C CYS B 7 -2.562 4.661 -9.841 1.00 0.00 C ATOM 422 O CYS B 7 -2.267 4.559 -11.016 1.00 0.00 O ATOM 423 CB CYS B 7 -1.749 7.024 -9.780 1.00 0.00 C ATOM 424 SG CYS B 7 -1.297 8.388 -8.680 1.00 0.00 S ATOM 0 H CYS B 7 -0.038 4.812 -9.113 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.615 5.958 -8.123 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.969 6.871 -10.526 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.664 7.267 -10.320 1.00 0.00 H new ATOM 439 N SER B 9 -2.760 2.167 -12.040 1.00 0.00 N ATOM 440 CA SER B 9 -1.739 1.384 -12.796 1.00 0.00 C ATOM 441 C SER B 9 -0.531 1.104 -11.904 1.00 0.00 C ATOM 442 O SER B 9 0.009 0.017 -11.906 1.00 0.00 O ATOM 443 CB SER B 9 -1.295 2.183 -14.022 1.00 0.00 C ATOM 444 OG SER B 9 -0.110 2.903 -13.710 1.00 0.00 O ATOM 0 HA SER B 9 -2.175 0.436 -13.113 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.116 1.512 -14.862 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.083 2.872 -14.326 1.00 0.00 H new ATOM 0 HG SER B 9 0.178 3.415 -14.495 1.00 0.00 H new ATOM 450 N ASP B 10 -0.107 2.068 -11.134 1.00 0.00 N ATOM 451 CA ASP B 10 1.060 1.836 -10.239 1.00 0.00 C ATOM 452 C ASP B 10 0.557 1.281 -8.913 1.00 0.00 C ATOM 453 O ASP B 10 1.182 0.440 -8.298 1.00 0.00 O ATOM 454 CB ASP B 10 1.808 3.147 -9.996 1.00 0.00 C ATOM 455 CG ASP B 10 1.672 4.054 -11.220 1.00 0.00 C ATOM 456 OD1 ASP B 10 2.074 3.634 -12.292 1.00 0.00 O ATOM 457 OD2 ASP B 10 1.168 5.155 -11.065 1.00 0.00 O ATOM 0 H ASP B 10 -0.516 3.001 -11.086 1.00 0.00 H new ATOM 0 HA ASP B 10 1.743 1.127 -10.707 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.407 3.647 -9.115 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.860 2.945 -9.797 1.00 0.00 H new ATOM 462 N LEU B 11 -0.582 1.735 -8.478 1.00 0.00 N ATOM 463 CA LEU B 11 -1.146 1.226 -7.199 1.00 0.00 C ATOM 464 C LEU B 11 -1.027 -0.294 -7.200 1.00 0.00 C ATOM 465 O LEU B 11 -0.382 -0.886 -6.359 1.00 0.00 O ATOM 466 CB LEU B 11 -2.633 1.597 -7.106 1.00 0.00 C ATOM 467 CG LEU B 11 -2.930 2.395 -5.820 1.00 0.00 C ATOM 468 CD1 LEU B 11 -2.154 1.808 -4.642 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.536 3.865 -6.002 1.00 0.00 C ATOM 0 H LEU B 11 -1.148 2.438 -8.953 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.608 1.661 -6.357 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.918 2.187 -7.977 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.238 0.691 -7.123 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.999 2.331 -5.617 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.373 2.381 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.450 0.770 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.085 1.855 -4.851 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.751 4.416 -5.086 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.471 3.931 -6.223 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.105 4.295 -6.826 1.00 0.00 H new ATOM 481 N VAL B 12 -1.650 -0.921 -8.158 1.00 0.00 N ATOM 482 CA VAL B 12 -1.593 -2.401 -8.254 1.00 0.00 C ATOM 483 C VAL B 12 -0.160 -2.829 -8.578 1.00 0.00 C ATOM 484 O VAL B 12 0.397 -3.703 -7.945 1.00 0.00 O ATOM 485 CB VAL B 12 -2.533 -2.859 -9.368 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.852 -4.341 -9.187 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.829 -2.052 -9.305 1.00 0.00 C ATOM 0 H VAL B 12 -2.201 -0.464 -8.885 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.898 -2.851 -7.309 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.053 -2.704 -10.334 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.523 -4.668 -9.981 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.929 -4.920 -9.230 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.332 -4.494 -8.221 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.500 -2.378 -10.100 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.308 -2.208 -8.339 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.605 -0.993 -9.432 1.00 0.00 H new ATOM 497 N GLU B 13 0.441 -2.212 -9.558 1.00 0.00 N ATOM 498 CA GLU B 13 1.840 -2.574 -9.922 1.00 0.00 C ATOM 499 C GLU B 13 2.713 -2.522 -8.670 1.00 0.00 C ATOM 500 O GLU B 13 3.642 -3.291 -8.514 1.00 0.00 O ATOM 501 CB GLU B 13 2.371 -1.575 -10.948 1.00 0.00 C ATOM 502 CG GLU B 13 2.410 -2.229 -12.330 1.00 0.00 C ATOM 503 CD GLU B 13 3.829 -2.721 -12.624 1.00 0.00 C ATOM 504 OE1 GLU B 13 4.758 -2.158 -12.069 1.00 0.00 O ATOM 505 OE2 GLU B 13 3.962 -3.653 -13.400 1.00 0.00 O ATOM 0 H GLU B 13 0.023 -1.472 -10.123 1.00 0.00 H new ATOM 0 HA GLU B 13 1.861 -3.578 -10.345 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.735 -0.690 -10.971 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.369 -1.243 -10.664 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.709 -3.063 -12.369 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.097 -1.514 -13.091 1.00 0.00 H new ATOM 512 N ALA B 14 2.416 -1.625 -7.771 1.00 0.00 N ATOM 513 CA ALA B 14 3.220 -1.526 -6.526 1.00 0.00 C ATOM 514 C ALA B 14 2.954 -2.765 -5.681 1.00 0.00 C ATOM 515 O ALA B 14 3.841 -3.549 -5.407 1.00 0.00 O ATOM 516 CB ALA B 14 2.798 -0.275 -5.752 1.00 0.00 C ATOM 0 H ALA B 14 1.650 -0.956 -7.847 1.00 0.00 H new ATOM 0 HA ALA B 14 4.282 -1.459 -6.764 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.385 -0.198 -4.837 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.968 0.608 -6.368 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.740 -0.343 -5.499 1.00 0.00 H new ATOM 522 N LEU B 15 1.729 -2.955 -5.287 1.00 0.00 N ATOM 523 CA LEU B 15 1.378 -4.152 -4.476 1.00 0.00 C ATOM 524 C LEU B 15 1.858 -5.398 -5.217 1.00 0.00 C ATOM 525 O LEU B 15 2.425 -6.302 -4.639 1.00 0.00 O ATOM 526 CB LEU B 15 -0.138 -4.213 -4.293 1.00 0.00 C ATOM 527 CG LEU B 15 -0.614 -2.919 -3.622 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.114 -2.710 -3.869 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.351 -3.008 -2.116 1.00 0.00 C ATOM 0 H LEU B 15 0.950 -2.329 -5.493 1.00 0.00 H new ATOM 0 HA LEU B 15 1.853 -4.097 -3.497 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.629 -4.339 -5.258 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.409 -5.075 -3.683 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.069 -2.076 -4.046 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.437 -1.788 -3.387 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.300 -2.644 -4.941 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.671 -3.550 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.687 -2.091 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.895 -3.857 -1.701 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.717 -3.140 -1.940 1.00 0.00 H new ATOM 541 N TYR B 16 1.641 -5.443 -6.500 1.00 0.00 N ATOM 542 CA TYR B 16 2.087 -6.623 -7.291 1.00 0.00 C ATOM 543 C TYR B 16 3.536 -6.959 -6.930 1.00 0.00 C ATOM 544 O TYR B 16 3.918 -8.110 -6.863 1.00 0.00 O ATOM 545 CB TYR B 16 1.990 -6.300 -8.784 1.00 0.00 C ATOM 546 CG TYR B 16 2.328 -7.530 -9.593 1.00 0.00 C ATOM 547 CD1 TYR B 16 1.832 -8.782 -9.207 1.00 0.00 C ATOM 548 CD2 TYR B 16 3.135 -7.418 -10.733 1.00 0.00 C ATOM 549 CE1 TYR B 16 2.144 -9.922 -9.959 1.00 0.00 C ATOM 550 CE2 TYR B 16 3.447 -8.558 -11.487 1.00 0.00 C ATOM 551 CZ TYR B 16 2.952 -9.810 -11.099 1.00 0.00 C ATOM 552 OH TYR B 16 3.259 -10.933 -11.840 1.00 0.00 O ATOM 0 H TYR B 16 1.173 -4.713 -7.037 1.00 0.00 H new ATOM 0 HA TYR B 16 1.450 -7.478 -7.064 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.984 -5.958 -9.027 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.673 -5.488 -9.036 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.209 -8.868 -8.329 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.517 -6.453 -11.031 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.762 -10.887 -9.660 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.068 -8.471 -12.366 1.00 0.00 H new ATOM 0 HH TYR B 16 3.827 -10.680 -12.597 1.00 0.00 H new ATOM 562 N LEU B 17 4.350 -5.964 -6.700 1.00 0.00 N ATOM 563 CA LEU B 17 5.774 -6.231 -6.350 1.00 0.00 C ATOM 564 C LEU B 17 5.926 -6.348 -4.830 1.00 0.00 C ATOM 565 O LEU B 17 6.312 -7.378 -4.314 1.00 0.00 O ATOM 566 CB LEU B 17 6.648 -5.086 -6.861 1.00 0.00 C ATOM 567 CG LEU B 17 7.512 -5.587 -8.018 1.00 0.00 C ATOM 568 CD1 LEU B 17 7.643 -4.486 -9.072 1.00 0.00 C ATOM 569 CD2 LEU B 17 8.900 -5.958 -7.493 1.00 0.00 C ATOM 0 H LEU B 17 4.090 -4.978 -6.739 1.00 0.00 H new ATOM 0 HA LEU B 17 6.086 -7.166 -6.814 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.023 -4.256 -7.191 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.280 -4.709 -6.057 1.00 0.00 H new ATOM 0 HG LEU B 17 7.046 -6.464 -8.466 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.259 -4.844 -9.897 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.654 -4.221 -9.446 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.109 -3.608 -8.625 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.517 -6.316 -8.317 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.366 -5.080 -7.045 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.807 -6.743 -6.742 1.00 0.00 H new ATOM 581 N VAL B 18 5.632 -5.299 -4.110 1.00 0.00 N ATOM 582 CA VAL B 18 5.770 -5.356 -2.626 1.00 0.00 C ATOM 583 C VAL B 18 5.024 -6.576 -2.100 1.00 0.00 C ATOM 584 O VAL B 18 5.400 -7.165 -1.105 1.00 0.00 O ATOM 585 CB VAL B 18 5.178 -4.095 -1.993 1.00 0.00 C ATOM 586 CG1 VAL B 18 6.250 -3.018 -1.907 1.00 0.00 C ATOM 587 CG2 VAL B 18 4.026 -3.579 -2.849 1.00 0.00 C ATOM 0 H VAL B 18 5.304 -4.408 -4.483 1.00 0.00 H new ATOM 0 HA VAL B 18 6.827 -5.423 -2.368 1.00 0.00 H new ATOM 0 HB VAL B 18 4.813 -4.336 -0.995 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.828 -2.120 -1.456 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.078 -3.377 -1.295 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.613 -2.785 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.608 -2.681 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.393 -3.342 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.253 -4.344 -2.918 1.00 0.00 H new ATOM 597 N CYS B 19 3.968 -6.959 -2.755 1.00 0.00 N ATOM 598 CA CYS B 19 3.201 -8.142 -2.283 1.00 0.00 C ATOM 599 C CYS B 19 3.426 -9.318 -3.238 1.00 0.00 C ATOM 600 O CYS B 19 4.033 -10.309 -2.884 1.00 0.00 O ATOM 601 CB CYS B 19 1.709 -7.805 -2.231 1.00 0.00 C ATOM 602 SG CYS B 19 1.276 -7.241 -0.569 1.00 0.00 S ATOM 0 H CYS B 19 3.603 -6.507 -3.593 1.00 0.00 H new ATOM 0 HA CYS B 19 3.544 -8.415 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.474 -7.031 -2.962 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.118 -8.682 -2.495 1.00 0.00 H new ATOM 607 N GLY B 20 2.940 -9.216 -4.445 1.00 0.00 N ATOM 608 CA GLY B 20 3.128 -10.329 -5.419 1.00 0.00 C ATOM 609 C GLY B 20 2.075 -11.412 -5.179 1.00 0.00 C ATOM 610 O GLY B 20 0.926 -11.128 -4.904 1.00 0.00 O ATOM 0 H GLY B 20 2.422 -8.412 -4.798 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.047 -9.950 -6.438 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.127 -10.751 -5.314 1.00 0.00 H new ATOM 614 N GLU B 21 2.459 -12.654 -5.284 1.00 0.00 N ATOM 615 CA GLU B 21 1.486 -13.763 -5.069 1.00 0.00 C ATOM 616 C GLU B 21 1.012 -13.764 -3.613 1.00 0.00 C ATOM 617 O GLU B 21 0.101 -14.481 -3.250 1.00 0.00 O ATOM 618 CB GLU B 21 2.165 -15.098 -5.385 1.00 0.00 C ATOM 619 CG GLU B 21 3.322 -15.324 -4.409 1.00 0.00 C ATOM 620 CD GLU B 21 4.563 -15.771 -5.184 1.00 0.00 C ATOM 621 OE1 GLU B 21 5.312 -14.909 -5.612 1.00 0.00 O ATOM 622 OE2 GLU B 21 4.744 -16.969 -5.333 1.00 0.00 O ATOM 0 H GLU B 21 3.408 -12.950 -5.510 1.00 0.00 H new ATOM 0 HA GLU B 21 0.627 -13.622 -5.725 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.445 -15.912 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.535 -15.097 -6.410 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.534 -14.406 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.048 -16.080 -3.673 1.00 0.00 H new ATOM 629 N ARG B 22 1.621 -12.969 -2.775 1.00 0.00 N ATOM 630 CA ARG B 22 1.199 -12.934 -1.345 1.00 0.00 C ATOM 631 C ARG B 22 -0.304 -12.667 -1.265 1.00 0.00 C ATOM 632 O ARG B 22 -0.942 -12.942 -0.269 1.00 0.00 O ATOM 633 CB ARG B 22 1.954 -11.826 -0.604 1.00 0.00 C ATOM 634 CG ARG B 22 3.378 -12.296 -0.301 1.00 0.00 C ATOM 635 CD ARG B 22 3.460 -12.769 1.151 1.00 0.00 C ATOM 636 NE ARG B 22 4.325 -13.978 1.233 1.00 0.00 N ATOM 637 CZ ARG B 22 4.954 -14.258 2.341 1.00 0.00 C ATOM 638 NH1 ARG B 22 6.115 -13.715 2.588 1.00 0.00 N ATOM 639 NH2 ARG B 22 4.422 -15.079 3.204 1.00 0.00 N ATOM 0 H ARG B 22 2.390 -12.344 -3.018 1.00 0.00 H new ATOM 0 HA ARG B 22 1.427 -13.894 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.979 -10.920 -1.210 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.437 -11.575 0.322 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.656 -13.106 -0.975 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.085 -11.483 -0.471 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.865 -11.976 1.780 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.463 -12.997 1.527 1.00 0.00 H new ATOM 0 HE ARG B 22 4.426 -14.588 0.422 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.531 -13.072 1.915 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.607 -13.934 3.454 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.514 -15.502 3.012 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.914 -15.298 4.070 1.00 0.00 H new ATOM 653 N GLY B 23 -0.873 -12.134 -2.309 1.00 0.00 N ATOM 654 CA GLY B 23 -2.337 -11.852 -2.294 1.00 0.00 C ATOM 655 C GLY B 23 -2.575 -10.380 -1.930 1.00 0.00 C ATOM 656 O GLY B 23 -2.935 -10.062 -0.816 1.00 0.00 O ATOM 0 H GLY B 23 -0.390 -11.881 -3.171 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.769 -12.070 -3.271 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.835 -12.500 -1.573 1.00 0.00 H new ATOM 660 N PHE B 24 -2.383 -9.477 -2.859 1.00 0.00 N ATOM 661 CA PHE B 24 -2.604 -8.037 -2.552 1.00 0.00 C ATOM 662 C PHE B 24 -3.935 -7.590 -3.155 1.00 0.00 C ATOM 663 O PHE B 24 -4.374 -8.092 -4.171 1.00 0.00 O ATOM 664 CB PHE B 24 -1.458 -7.194 -3.136 1.00 0.00 C ATOM 665 CG PHE B 24 -1.633 -7.040 -4.630 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.578 -6.136 -5.140 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.854 -7.805 -5.506 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.742 -6.003 -6.526 1.00 0.00 C ATOM 669 CE2 PHE B 24 -1.017 -7.670 -6.891 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.961 -6.770 -7.401 1.00 0.00 C ATOM 0 H PHE B 24 -2.084 -9.677 -3.813 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.629 -7.898 -1.471 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.440 -6.213 -2.661 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.501 -7.670 -2.922 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.178 -5.543 -4.465 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.126 -8.500 -5.114 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.470 -5.309 -6.919 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.414 -8.260 -7.566 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.087 -6.667 -8.469 1.00 0.00 H new ATOM 680 N PHE B 25 -4.578 -6.648 -2.532 1.00 0.00 N ATOM 681 CA PHE B 25 -5.884 -6.153 -3.054 1.00 0.00 C ATOM 682 C PHE B 25 -6.157 -4.753 -2.498 1.00 0.00 C ATOM 683 O PHE B 25 -6.751 -4.598 -1.449 1.00 0.00 O ATOM 684 CB PHE B 25 -7.000 -7.104 -2.613 1.00 0.00 C ATOM 685 CG PHE B 25 -7.745 -7.608 -3.826 1.00 0.00 C ATOM 686 CD1 PHE B 25 -8.680 -6.784 -4.467 1.00 0.00 C ATOM 687 CD2 PHE B 25 -7.501 -8.901 -4.310 1.00 0.00 C ATOM 688 CE1 PHE B 25 -9.371 -7.253 -5.592 1.00 0.00 C ATOM 689 CE2 PHE B 25 -8.192 -9.369 -5.435 1.00 0.00 C ATOM 690 CZ PHE B 25 -9.127 -8.545 -6.077 1.00 0.00 C ATOM 0 H PHE B 25 -4.255 -6.194 -1.677 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.850 -6.111 -4.143 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.579 -7.942 -2.058 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.686 -6.589 -1.941 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.868 -5.788 -4.094 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.781 -9.536 -3.816 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.092 -6.618 -6.086 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.004 -10.365 -5.808 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.659 -8.906 -6.945 1.00 0.00 H new ATOM 700 N TYR B 26 -5.730 -3.732 -3.191 1.00 0.00 N ATOM 701 CA TYR B 26 -5.970 -2.347 -2.693 1.00 0.00 C ATOM 702 C TYR B 26 -7.473 -2.050 -2.721 1.00 0.00 C ATOM 703 O TYR B 26 -8.159 -2.361 -3.675 1.00 0.00 O ATOM 704 CB TYR B 26 -5.210 -1.346 -3.579 1.00 0.00 C ATOM 705 CG TYR B 26 -6.018 -1.018 -4.817 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.167 -1.971 -5.833 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.620 0.241 -4.945 1.00 0.00 C ATOM 708 CE1 TYR B 26 -6.916 -1.665 -6.976 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.371 0.547 -6.087 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.519 -0.407 -7.103 1.00 0.00 C ATOM 711 OH TYR B 26 -8.257 -0.106 -8.229 1.00 0.00 O ATOM 0 H TYR B 26 -5.228 -3.796 -4.076 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.610 -2.254 -1.668 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.007 -0.434 -3.017 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.245 -1.764 -3.867 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.704 -2.942 -5.735 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.505 0.976 -4.162 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.029 -2.399 -7.760 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.836 1.517 -6.185 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.607 0.807 -8.157 1.00 0.00 H new ATOM 721 N THR B 27 -7.990 -1.452 -1.682 1.00 0.00 N ATOM 722 CA THR B 27 -9.446 -1.140 -1.655 1.00 0.00 C ATOM 723 C THR B 27 -9.660 0.339 -1.981 1.00 0.00 C ATOM 724 O THR B 27 -9.249 1.213 -1.243 1.00 0.00 O ATOM 725 CB THR B 27 -10.007 -1.440 -0.263 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.958 -1.892 0.581 1.00 0.00 O ATOM 727 CG2 THR B 27 -11.083 -2.523 -0.368 1.00 0.00 C ATOM 0 H THR B 27 -7.468 -1.167 -0.853 1.00 0.00 H new ATOM 0 HA THR B 27 -9.960 -1.753 -2.395 1.00 0.00 H new ATOM 0 HB THR B 27 -10.446 -0.534 0.156 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.315 -2.083 1.473 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.482 -2.736 0.623 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.887 -2.175 -1.016 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.647 -3.430 -0.786 1.00 0.00 H new