USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 -140:sc= -1.43! USER MOD Single : A 9 SER OG : rot -15:sc= 0.706 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.792 USER MOD Single : A 21 ASN : amide:sc= -0.0793 X(o=-0.079,f=-0.37) USER MOD Single : B 1 PHE N :NH3+ -115:sc= 1.12 (180deg=0.386) USER MOD Single : B 3 ASN : amide:sc= -0.508 K(o=-0.51,f=-1.1) USER MOD Single : B 4 GLN : amide:sc= -0.0499 K(o=-0.05,f=-1.9!) USER MOD Single : B 5 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-1.8) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0169 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 130:sc= -1.01! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -8.399 4.725 2.141 1.00 0.00 N ATOM 11 CA ILE A 2 -7.237 4.179 1.385 1.00 0.00 C ATOM 12 C ILE A 2 -6.700 5.263 0.452 1.00 0.00 C ATOM 13 O ILE A 2 -5.624 5.794 0.655 1.00 0.00 O ATOM 14 CB ILE A 2 -7.687 2.913 0.621 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.977 1.713 1.230 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.347 2.974 -0.877 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.947 0.912 2.099 1.00 0.00 C ATOM 0 HA ILE A 2 -6.428 3.890 2.057 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.771 2.835 0.709 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.576 1.078 0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.131 2.048 1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.685 2.060 -1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.845 3.832 -1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.269 3.074 -1.002 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.428 0.056 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.327 1.546 2.900 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.779 0.562 1.488 1.00 0.00 H new ATOM 29 N VAL A 3 -7.444 5.603 -0.552 1.00 0.00 N ATOM 30 CA VAL A 3 -6.987 6.670 -1.493 1.00 0.00 C ATOM 31 C VAL A 3 -6.447 7.823 -0.674 1.00 0.00 C ATOM 32 O VAL A 3 -5.468 8.457 -1.002 1.00 0.00 O ATOM 33 CB VAL A 3 -8.159 7.225 -2.306 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.039 6.783 -3.763 1.00 0.00 C ATOM 35 CG2 VAL A 3 -9.493 6.749 -1.735 1.00 0.00 C ATOM 0 H VAL A 3 -8.352 5.192 -0.769 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.240 6.241 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.126 8.313 -2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.877 7.182 -4.335 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.104 7.157 -4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.050 5.694 -3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.310 7.157 -2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.533 5.660 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.590 7.090 -0.704 1.00 0.00 H new ATOM 45 N GLU A 4 -7.124 8.106 0.383 1.00 0.00 N ATOM 46 CA GLU A 4 -6.720 9.240 1.257 1.00 0.00 C ATOM 47 C GLU A 4 -5.267 9.072 1.698 1.00 0.00 C ATOM 48 O GLU A 4 -4.597 10.025 2.040 1.00 0.00 O ATOM 49 CB GLU A 4 -7.626 9.287 2.489 1.00 0.00 C ATOM 50 CG GLU A 4 -8.762 10.287 2.249 1.00 0.00 C ATOM 51 CD GLU A 4 -9.143 10.954 3.571 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.386 10.818 4.519 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.183 11.590 3.613 1.00 0.00 O ATOM 0 H GLU A 4 -7.953 7.599 0.692 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.817 10.170 0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.035 8.297 2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.049 9.579 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.450 11.041 1.526 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.627 9.776 1.825 1.00 0.00 H new ATOM 60 N GLN A 5 -4.776 7.867 1.706 1.00 0.00 N ATOM 61 CA GLN A 5 -3.368 7.643 2.136 1.00 0.00 C ATOM 62 C GLN A 5 -2.481 7.335 0.929 1.00 0.00 C ATOM 63 O GLN A 5 -1.300 7.620 0.925 1.00 0.00 O ATOM 64 CB GLN A 5 -3.320 6.468 3.114 1.00 0.00 C ATOM 65 CG GLN A 5 -3.591 6.972 4.533 1.00 0.00 C ATOM 66 CD GLN A 5 -2.424 6.587 5.444 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.523 7.373 5.661 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.402 5.401 5.991 1.00 0.00 N ATOM 0 H GLN A 5 -5.287 7.027 1.434 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.999 8.547 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.061 5.719 2.835 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.345 5.984 3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.720 8.054 4.527 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.519 6.543 4.912 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.158 4.741 5.809 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.629 5.135 6.600 1.00 0.00 H new ATOM 77 N CYS A 6 -3.034 6.740 -0.089 1.00 0.00 N ATOM 78 CA CYS A 6 -2.209 6.399 -1.286 1.00 0.00 C ATOM 79 C CYS A 6 -2.518 7.354 -2.440 1.00 0.00 C ATOM 80 O CYS A 6 -1.671 7.640 -3.264 1.00 0.00 O ATOM 81 CB CYS A 6 -2.510 4.969 -1.716 1.00 0.00 C ATOM 82 SG CYS A 6 -2.355 3.861 -0.293 1.00 0.00 S ATOM 0 H CYS A 6 -4.017 6.475 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.155 6.494 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.517 4.907 -2.130 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.822 4.663 -2.504 1.00 0.00 H new ATOM 87 N CYS A 7 -3.720 7.848 -2.515 1.00 0.00 N ATOM 88 CA CYS A 7 -4.068 8.784 -3.619 1.00 0.00 C ATOM 89 C CYS A 7 -3.603 10.190 -3.242 1.00 0.00 C ATOM 90 O CYS A 7 -2.734 10.758 -3.872 1.00 0.00 O ATOM 91 CB CYS A 7 -5.584 8.794 -3.826 1.00 0.00 C ATOM 92 SG CYS A 7 -5.992 9.665 -5.362 1.00 0.00 S ATOM 0 H CYS A 7 -4.476 7.645 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.580 8.463 -4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.961 7.772 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.072 9.281 -2.981 1.00 0.00 H new ATOM 97 N THR A 8 -4.178 10.754 -2.216 1.00 0.00 N ATOM 98 CA THR A 8 -3.769 12.127 -1.796 1.00 0.00 C ATOM 99 C THR A 8 -2.261 12.164 -1.556 1.00 0.00 C ATOM 100 O THR A 8 -1.644 13.210 -1.576 1.00 0.00 O ATOM 101 CB THR A 8 -4.490 12.507 -0.502 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.575 11.619 -0.283 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.014 13.940 -0.609 1.00 0.00 C ATOM 0 H THR A 8 -4.911 10.326 -1.651 1.00 0.00 H new ATOM 0 HA THR A 8 -4.033 12.833 -2.584 1.00 0.00 H new ATOM 0 HB THR A 8 -3.793 12.438 0.333 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.344 12.120 0.060 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.528 14.209 0.314 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.179 14.622 -0.772 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.709 14.012 -1.445 1.00 0.00 H new ATOM 111 N SER A 9 -1.663 11.032 -1.323 1.00 0.00 N ATOM 112 CA SER A 9 -0.193 11.003 -1.071 1.00 0.00 C ATOM 113 C SER A 9 0.314 9.564 -1.160 1.00 0.00 C ATOM 114 O SER A 9 -0.348 8.697 -1.691 1.00 0.00 O ATOM 115 CB SER A 9 0.091 11.560 0.324 1.00 0.00 C ATOM 116 OG SER A 9 -0.308 12.924 0.376 1.00 0.00 O ATOM 0 H SER A 9 -2.126 10.124 -1.296 1.00 0.00 H new ATOM 0 HA SER A 9 0.317 11.611 -1.818 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.448 10.983 1.075 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.153 11.471 0.555 1.00 0.00 H new ATOM 0 HG SER A 9 -0.444 13.260 -0.535 1.00 0.00 H new ATOM 122 N ILE A 10 1.483 9.298 -0.647 1.00 0.00 N ATOM 123 CA ILE A 10 2.015 7.906 -0.714 1.00 0.00 C ATOM 124 C ILE A 10 1.766 7.192 0.610 1.00 0.00 C ATOM 125 O ILE A 10 1.893 7.764 1.675 1.00 0.00 O ATOM 126 CB ILE A 10 3.523 7.898 -0.999 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.091 9.323 -0.998 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.770 7.256 -2.363 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.496 10.117 -2.161 1.00 0.00 C ATOM 0 H ILE A 10 2.090 9.977 -0.188 1.00 0.00 H new ATOM 0 HA ILE A 10 1.499 7.393 -1.526 1.00 0.00 H new ATOM 0 HB ILE A 10 4.023 7.328 -0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.861 9.816 -0.053 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.177 9.292 -1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.840 7.247 -2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.392 6.233 -2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.254 7.829 -3.134 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.902 11.129 -2.156 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.749 9.629 -3.102 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.412 10.161 -2.055 1.00 0.00 H new ATOM 141 N CYS A 11 1.429 5.935 0.546 1.00 0.00 N ATOM 142 CA CYS A 11 1.189 5.162 1.792 1.00 0.00 C ATOM 143 C CYS A 11 2.336 4.170 1.974 1.00 0.00 C ATOM 144 O CYS A 11 3.255 4.124 1.183 1.00 0.00 O ATOM 145 CB CYS A 11 -0.143 4.406 1.697 1.00 0.00 C ATOM 146 SG CYS A 11 -0.362 3.738 0.027 1.00 0.00 S ATOM 0 H CYS A 11 1.309 5.409 -0.320 1.00 0.00 H new ATOM 0 HA CYS A 11 1.140 5.840 2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.163 3.596 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.968 5.075 1.940 1.00 0.00 H new ATOM 151 N SER A 12 2.298 3.379 3.006 1.00 0.00 N ATOM 152 CA SER A 12 3.397 2.400 3.222 1.00 0.00 C ATOM 153 C SER A 12 3.182 1.191 2.315 1.00 0.00 C ATOM 154 O SER A 12 2.151 0.549 2.360 1.00 0.00 O ATOM 155 CB SER A 12 3.396 1.949 4.682 1.00 0.00 C ATOM 156 OG SER A 12 4.683 2.168 5.243 1.00 0.00 O ATOM 0 H SER A 12 1.557 3.367 3.707 1.00 0.00 H new ATOM 0 HA SER A 12 4.354 2.866 2.987 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.643 2.501 5.244 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.133 0.893 4.748 1.00 0.00 H new ATOM 0 HG SER A 12 4.685 1.881 6.180 1.00 0.00 H new ATOM 162 N LEU A 13 4.144 0.867 1.492 1.00 0.00 N ATOM 163 CA LEU A 13 3.969 -0.307 0.599 1.00 0.00 C ATOM 164 C LEU A 13 3.560 -1.504 1.457 1.00 0.00 C ATOM 165 O LEU A 13 2.968 -2.448 0.977 1.00 0.00 O ATOM 166 CB LEU A 13 5.268 -0.570 -0.201 1.00 0.00 C ATOM 167 CG LEU A 13 6.151 -1.655 0.442 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.338 -1.376 1.931 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.512 -3.033 0.247 1.00 0.00 C ATOM 0 H LEU A 13 5.032 1.360 1.402 1.00 0.00 H new ATOM 0 HA LEU A 13 3.185 -0.122 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.010 -0.871 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.836 0.357 -0.278 1.00 0.00 H new ATOM 0 HG LEU A 13 7.127 -1.641 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.964 -2.152 2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.817 -0.406 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.366 -1.371 2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.143 -3.795 0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.528 -3.047 0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.410 -3.239 -0.818 1.00 0.00 H new ATOM 181 N TYR A 14 3.836 -1.454 2.734 1.00 0.00 N ATOM 182 CA TYR A 14 3.428 -2.569 3.625 1.00 0.00 C ATOM 183 C TYR A 14 1.924 -2.474 3.809 1.00 0.00 C ATOM 184 O TYR A 14 1.198 -3.440 3.683 1.00 0.00 O ATOM 185 CB TYR A 14 4.116 -2.425 4.983 1.00 0.00 C ATOM 186 CG TYR A 14 4.171 -3.771 5.666 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.991 -4.785 5.155 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.399 -4.005 6.813 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.039 -6.034 5.789 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.448 -5.254 7.447 1.00 0.00 C ATOM 191 CZ TYR A 14 4.267 -6.269 6.936 1.00 0.00 C ATOM 192 OH TYR A 14 4.313 -7.499 7.560 1.00 0.00 O ATOM 0 H TYR A 14 4.327 -0.687 3.194 1.00 0.00 H new ATOM 0 HA TYR A 14 3.709 -3.529 3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.124 -2.031 4.852 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.573 -1.712 5.604 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.586 -4.604 4.272 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.767 -3.223 7.208 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.671 -6.816 5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.854 -5.434 8.331 1.00 0.00 H new ATOM 0 HH TYR A 14 3.719 -7.493 8.340 1.00 0.00 H new ATOM 202 N GLN A 15 1.458 -1.295 4.088 1.00 0.00 N ATOM 203 CA GLN A 15 0.000 -1.089 4.265 1.00 0.00 C ATOM 204 C GLN A 15 -0.700 -1.415 2.954 1.00 0.00 C ATOM 205 O GLN A 15 -1.707 -2.095 2.925 1.00 0.00 O ATOM 206 CB GLN A 15 -0.275 0.366 4.646 1.00 0.00 C ATOM 207 CG GLN A 15 0.252 0.631 6.055 1.00 0.00 C ATOM 208 CD GLN A 15 -0.866 1.226 6.913 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.893 2.417 7.155 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.796 0.442 7.385 1.00 0.00 N ATOM 0 H GLN A 15 2.029 -0.458 4.202 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.372 -1.738 5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.206 1.037 3.934 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.345 0.569 4.602 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.613 -0.296 6.500 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.099 1.316 6.015 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.773 -0.557 7.181 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.547 0.828 7.958 1.00 0.00 H new ATOM 219 N LEU A 16 -0.165 -0.947 1.862 1.00 0.00 N ATOM 220 CA LEU A 16 -0.804 -1.252 0.552 1.00 0.00 C ATOM 221 C LEU A 16 -0.529 -2.709 0.206 1.00 0.00 C ATOM 222 O LEU A 16 -1.320 -3.359 -0.448 1.00 0.00 O ATOM 223 CB LEU A 16 -0.293 -0.281 -0.550 1.00 0.00 C ATOM 224 CG LEU A 16 0.812 -0.890 -1.448 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.304 -2.111 -2.210 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.234 0.142 -2.493 1.00 0.00 C ATOM 0 H LEU A 16 0.677 -0.373 1.818 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.882 -1.105 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.133 0.020 -1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.092 0.622 -0.077 1.00 0.00 H new ATOM 0 HG LEU A 16 1.640 -1.179 -0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.106 -2.512 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.023 -2.872 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.534 -1.822 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.012 -0.281 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.374 0.413 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.618 1.031 -1.992 1.00 0.00 H new ATOM 238 N GLU A 17 0.578 -3.238 0.638 1.00 0.00 N ATOM 239 CA GLU A 17 0.873 -4.660 0.323 1.00 0.00 C ATOM 240 C GLU A 17 -0.219 -5.528 0.935 1.00 0.00 C ATOM 241 O GLU A 17 -0.592 -6.553 0.399 1.00 0.00 O ATOM 242 CB GLU A 17 2.238 -5.057 0.889 1.00 0.00 C ATOM 243 CG GLU A 17 2.518 -6.525 0.566 1.00 0.00 C ATOM 244 CD GLU A 17 2.583 -7.330 1.864 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.548 -7.815 2.289 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.666 -7.448 2.411 1.00 0.00 O ATOM 0 H GLU A 17 1.285 -2.753 1.190 1.00 0.00 H new ATOM 0 HA GLU A 17 0.899 -4.800 -0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.018 -4.425 0.463 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.255 -4.901 1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.736 -6.921 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.458 -6.616 0.022 1.00 0.00 H new ATOM 253 N ASN A 18 -0.752 -5.104 2.041 1.00 0.00 N ATOM 254 CA ASN A 18 -1.847 -5.876 2.682 1.00 0.00 C ATOM 255 C ASN A 18 -3.037 -5.893 1.726 1.00 0.00 C ATOM 256 O ASN A 18 -3.936 -6.701 1.843 1.00 0.00 O ATOM 257 CB ASN A 18 -2.256 -5.193 3.985 1.00 0.00 C ATOM 258 CG ASN A 18 -1.947 -6.108 5.172 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.842 -6.111 5.681 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.880 -6.893 5.638 1.00 0.00 N ATOM 0 H ASN A 18 -0.476 -4.253 2.531 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.517 -6.892 2.899 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.722 -4.249 4.094 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.320 -4.957 3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.682 -7.508 6.428 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.807 -6.892 5.213 1.00 0.00 H new ATOM 267 N TYR A 19 -3.039 -4.992 0.780 1.00 0.00 N ATOM 268 CA TYR A 19 -4.155 -4.924 -0.202 1.00 0.00 C ATOM 269 C TYR A 19 -4.170 -6.196 -1.055 1.00 0.00 C ATOM 270 O TYR A 19 -4.035 -6.142 -2.262 1.00 0.00 O ATOM 271 CB TYR A 19 -3.949 -3.719 -1.127 1.00 0.00 C ATOM 272 CG TYR A 19 -3.970 -2.424 -0.339 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.286 -2.426 1.027 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.674 -1.214 -0.986 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.308 -1.221 1.743 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.695 -0.011 -0.268 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.012 -0.014 1.095 1.00 0.00 C ATOM 278 OH TYR A 19 -4.034 1.172 1.801 1.00 0.00 O ATOM 0 H TYR A 19 -2.307 -4.294 0.646 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.097 -4.827 0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.998 -3.816 -1.651 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.731 -3.700 -1.886 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.512 -3.356 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.430 -1.210 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.553 -1.223 2.795 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.466 0.919 -0.767 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.804 1.913 1.202 1.00 0.00 H new ATOM 288 N CYS A 20 -4.337 -7.338 -0.447 1.00 0.00 N ATOM 289 CA CYS A 20 -4.362 -8.600 -1.239 1.00 0.00 C ATOM 290 C CYS A 20 -5.623 -9.391 -0.908 1.00 0.00 C ATOM 291 O CYS A 20 -6.588 -8.867 -0.387 1.00 0.00 O ATOM 292 CB CYS A 20 -3.138 -9.453 -0.903 1.00 0.00 C ATOM 293 SG CYS A 20 -2.322 -9.967 -2.436 1.00 0.00 S ATOM 0 H CYS A 20 -4.457 -7.452 0.560 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.351 -8.349 -2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.445 -8.885 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.438 -10.328 -0.327 1.00 0.00 H new ATOM 298 N ASN A 21 -5.614 -10.654 -1.211 1.00 0.00 N ATOM 299 CA ASN A 21 -6.800 -11.506 -0.921 1.00 0.00 C ATOM 300 C ASN A 21 -6.491 -12.420 0.267 1.00 0.00 C ATOM 301 O ASN A 21 -7.351 -13.208 0.623 1.00 0.00 O ATOM 302 CB ASN A 21 -7.129 -12.361 -2.147 1.00 0.00 C ATOM 303 CG ASN A 21 -8.604 -12.765 -2.105 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.957 -13.763 -1.508 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.489 -12.026 -2.718 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.397 -12.316 0.799 1.00 0.00 O ATOM 0 H ASN A 21 -4.832 -11.139 -1.650 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.653 -10.871 -0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.919 -11.803 -3.060 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.498 -13.249 -2.164 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.475 -12.287 -2.695 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.194 -11.188 -3.219 1.00 0.00 H new ATOM 314 N PHE B 1 5.061 1.464 -6.243 1.00 0.00 N ATOM 315 CA PHE B 1 4.618 2.282 -5.079 1.00 0.00 C ATOM 316 C PHE B 1 5.671 3.359 -4.788 1.00 0.00 C ATOM 317 O PHE B 1 6.238 3.414 -3.715 1.00 0.00 O ATOM 318 CB PHE B 1 4.442 1.369 -3.857 1.00 0.00 C ATOM 319 CG PHE B 1 5.495 0.283 -3.875 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.818 0.577 -3.512 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.148 -1.021 -4.255 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.790 -0.433 -3.529 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.120 -2.029 -4.272 1.00 0.00 C ATOM 324 CZ PHE B 1 7.442 -1.735 -3.909 1.00 0.00 C ATOM 0 H1 PHE B 1 4.402 1.602 -7.036 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.016 1.759 -6.531 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.075 0.459 -5.976 1.00 0.00 H new ATOM 0 HA PHE B 1 3.667 2.765 -5.303 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.524 1.953 -2.940 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.447 0.924 -3.864 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.087 1.581 -3.220 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.130 -1.248 -4.535 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.808 -0.207 -3.249 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.851 -3.033 -4.565 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.192 -2.512 -3.922 1.00 0.00 H new ATOM 336 N VAL B 2 5.938 4.214 -5.742 1.00 0.00 N ATOM 337 CA VAL B 2 6.957 5.285 -5.531 1.00 0.00 C ATOM 338 C VAL B 2 6.337 6.430 -4.715 1.00 0.00 C ATOM 339 O VAL B 2 5.201 6.356 -4.296 1.00 0.00 O ATOM 340 CB VAL B 2 7.448 5.786 -6.906 1.00 0.00 C ATOM 341 CG1 VAL B 2 6.704 7.061 -7.325 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.949 6.073 -6.835 1.00 0.00 C ATOM 0 H VAL B 2 5.493 4.216 -6.660 1.00 0.00 H new ATOM 0 HA VAL B 2 7.809 4.894 -4.975 1.00 0.00 H new ATOM 0 HB VAL B 2 7.249 5.012 -7.647 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.069 7.393 -8.297 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.636 6.854 -7.390 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.878 7.843 -6.586 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.298 6.427 -7.805 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.138 6.837 -6.081 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.482 5.160 -6.569 1.00 0.00 H new ATOM 352 N ASN B 3 7.076 7.488 -4.488 1.00 0.00 N ATOM 353 CA ASN B 3 6.523 8.628 -3.695 1.00 0.00 C ATOM 354 C ASN B 3 5.896 9.662 -4.634 1.00 0.00 C ATOM 355 O ASN B 3 6.449 10.718 -4.870 1.00 0.00 O ATOM 356 CB ASN B 3 7.631 9.311 -2.871 1.00 0.00 C ATOM 357 CG ASN B 3 8.959 8.556 -3.011 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.051 7.396 -2.664 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.997 9.174 -3.507 1.00 0.00 N ATOM 0 H ASN B 3 8.034 7.611 -4.816 1.00 0.00 H new ATOM 0 HA ASN B 3 5.767 8.232 -3.017 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.756 10.341 -3.205 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.338 9.350 -1.822 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.885 8.682 -3.603 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.919 10.148 -3.798 1.00 0.00 H new ATOM 366 N GLN B 4 4.740 9.373 -5.164 1.00 0.00 N ATOM 367 CA GLN B 4 4.076 10.345 -6.078 1.00 0.00 C ATOM 368 C GLN B 4 2.585 10.016 -6.167 1.00 0.00 C ATOM 369 O GLN B 4 2.059 9.762 -7.233 1.00 0.00 O ATOM 370 CB GLN B 4 4.703 10.254 -7.470 1.00 0.00 C ATOM 371 CG GLN B 4 5.775 11.334 -7.616 1.00 0.00 C ATOM 372 CD GLN B 4 6.220 11.417 -9.078 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.486 11.042 -9.970 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.400 11.895 -9.361 1.00 0.00 N ATOM 0 H GLN B 4 4.226 8.506 -5.004 1.00 0.00 H new ATOM 0 HA GLN B 4 4.206 11.356 -5.691 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.142 9.268 -7.619 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.937 10.381 -8.235 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.383 12.297 -7.289 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.628 11.103 -6.978 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.016 12.210 -8.611 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.707 11.954 -10.332 1.00 0.00 H new ATOM 383 N HIS B 5 1.900 10.016 -5.056 1.00 0.00 N ATOM 384 CA HIS B 5 0.445 9.697 -5.074 1.00 0.00 C ATOM 385 C HIS B 5 0.235 8.342 -5.752 1.00 0.00 C ATOM 386 O HIS B 5 1.125 7.812 -6.389 1.00 0.00 O ATOM 387 CB HIS B 5 -0.301 10.785 -5.849 1.00 0.00 C ATOM 388 CG HIS B 5 0.009 12.126 -5.243 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.189 12.783 -5.520 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.703 12.911 -4.378 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.163 13.931 -4.827 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.025 14.052 -4.113 1.00 0.00 N ATOM 0 H HIS B 5 2.286 10.224 -4.135 1.00 0.00 H new ATOM 0 HA HIS B 5 0.062 9.654 -4.054 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.004 10.769 -6.898 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.374 10.598 -5.819 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.675 12.676 -3.970 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.954 14.666 -4.839 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.241 14.826 -3.504 1.00 0.00 H new ATOM 400 N LEU B 6 -0.929 7.770 -5.620 1.00 0.00 N ATOM 401 CA LEU B 6 -1.175 6.449 -6.260 1.00 0.00 C ATOM 402 C LEU B 6 -2.632 6.351 -6.695 1.00 0.00 C ATOM 403 O LEU B 6 -2.947 6.205 -7.864 1.00 0.00 O ATOM 404 CB LEU B 6 -0.883 5.331 -5.259 1.00 0.00 C ATOM 405 CG LEU B 6 0.611 5.284 -4.958 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.877 5.983 -3.625 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.062 3.825 -4.868 1.00 0.00 C ATOM 0 H LEU B 6 -1.716 8.158 -5.100 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.523 6.349 -7.128 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.443 5.498 -4.339 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.212 4.374 -5.663 1.00 0.00 H new ATOM 0 HG LEU B 6 1.164 5.787 -5.751 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.944 5.952 -3.405 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.549 7.021 -3.686 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.328 5.475 -2.832 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.130 3.787 -4.653 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.513 3.323 -4.071 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.865 3.324 -5.816 1.00 0.00 H new ATOM 419 N CYS B 7 -3.514 6.423 -5.749 1.00 0.00 N ATOM 420 CA CYS B 7 -4.967 6.336 -6.058 1.00 0.00 C ATOM 421 C CYS B 7 -5.320 4.917 -6.498 1.00 0.00 C ATOM 422 O CYS B 7 -4.716 3.955 -6.070 1.00 0.00 O ATOM 423 CB CYS B 7 -5.313 7.328 -7.168 1.00 0.00 C ATOM 424 SG CYS B 7 -4.674 8.962 -6.726 1.00 0.00 S ATOM 0 H CYS B 7 -3.292 6.540 -4.760 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.541 6.581 -5.165 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.882 6.999 -8.113 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.393 7.373 -7.309 1.00 0.00 H new ATOM 429 N GLY B 8 -6.305 4.780 -7.337 1.00 0.00 N ATOM 430 CA GLY B 8 -6.709 3.422 -7.791 1.00 0.00 C ATOM 431 C GLY B 8 -5.631 2.814 -8.688 1.00 0.00 C ATOM 432 O GLY B 8 -4.989 1.846 -8.335 1.00 0.00 O ATOM 0 H GLY B 8 -6.848 5.549 -7.729 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.877 2.779 -6.927 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.652 3.479 -8.334 1.00 0.00 H new ATOM 436 N SER B 9 -5.448 3.364 -9.855 1.00 0.00 N ATOM 437 CA SER B 9 -4.437 2.812 -10.802 1.00 0.00 C ATOM 438 C SER B 9 -3.113 2.497 -10.098 1.00 0.00 C ATOM 439 O SER B 9 -2.758 1.347 -9.933 1.00 0.00 O ATOM 440 CB SER B 9 -4.179 3.820 -11.919 1.00 0.00 C ATOM 441 OG SER B 9 -4.439 5.133 -11.439 1.00 0.00 O ATOM 0 H SER B 9 -5.958 4.178 -10.197 1.00 0.00 H new ATOM 0 HA SER B 9 -4.837 1.884 -11.210 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.147 3.744 -12.262 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.816 3.601 -12.776 1.00 0.00 H new ATOM 0 HG SER B 9 -4.272 5.782 -12.154 1.00 0.00 H new ATOM 447 N ASP B 10 -2.358 3.497 -9.712 1.00 0.00 N ATOM 448 CA ASP B 10 -1.044 3.214 -9.062 1.00 0.00 C ATOM 449 C ASP B 10 -1.197 2.092 -8.048 1.00 0.00 C ATOM 450 O ASP B 10 -0.415 1.164 -8.016 1.00 0.00 O ATOM 451 CB ASP B 10 -0.513 4.467 -8.376 1.00 0.00 C ATOM 452 CG ASP B 10 0.832 4.856 -8.991 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.102 4.422 -10.100 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.569 5.582 -8.346 1.00 0.00 O ATOM 0 H ASP B 10 -2.592 4.484 -9.818 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.333 2.906 -9.829 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.225 5.284 -8.487 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.398 4.288 -7.307 1.00 0.00 H new ATOM 459 N LEU B 11 -2.204 2.147 -7.236 1.00 0.00 N ATOM 460 CA LEU B 11 -2.400 1.050 -6.254 1.00 0.00 C ATOM 461 C LEU B 11 -2.309 -0.254 -7.020 1.00 0.00 C ATOM 462 O LEU B 11 -1.259 -0.856 -7.106 1.00 0.00 O ATOM 463 CB LEU B 11 -3.784 1.180 -5.598 1.00 0.00 C ATOM 464 CG LEU B 11 -3.671 1.683 -4.146 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.385 2.486 -3.942 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.863 2.587 -3.835 1.00 0.00 C ATOM 0 H LEU B 11 -2.897 2.895 -7.206 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.647 1.090 -5.467 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.400 1.869 -6.177 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.288 0.213 -5.612 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.657 0.818 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.330 2.829 -2.909 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.524 1.855 -4.161 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.384 3.347 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.789 2.946 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.863 3.437 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.788 2.024 -3.956 1.00 0.00 H new ATOM 478 N VAL B 12 -3.409 -0.687 -7.572 1.00 0.00 N ATOM 479 CA VAL B 12 -3.429 -1.959 -8.365 1.00 0.00 C ATOM 480 C VAL B 12 -2.083 -2.121 -9.076 1.00 0.00 C ATOM 481 O VAL B 12 -1.575 -3.213 -9.227 1.00 0.00 O ATOM 482 CB VAL B 12 -4.597 -1.949 -9.398 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.368 -0.633 -9.335 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.076 -2.116 -10.829 1.00 0.00 C ATOM 0 H VAL B 12 -4.309 -0.210 -7.509 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.590 -2.802 -7.693 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.250 -2.783 -9.141 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.177 -0.650 -10.065 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.783 -0.502 -8.336 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.695 0.194 -9.560 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.915 -2.105 -11.525 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.396 -1.298 -11.067 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.546 -3.064 -10.915 1.00 0.00 H new ATOM 494 N GLU B 13 -1.488 -1.036 -9.484 1.00 0.00 N ATOM 495 CA GLU B 13 -0.165 -1.141 -10.151 1.00 0.00 C ATOM 496 C GLU B 13 0.829 -1.621 -9.106 1.00 0.00 C ATOM 497 O GLU B 13 1.427 -2.669 -9.241 1.00 0.00 O ATOM 498 CB GLU B 13 0.254 0.220 -10.708 1.00 0.00 C ATOM 499 CG GLU B 13 -0.876 0.782 -11.573 1.00 0.00 C ATOM 500 CD GLU B 13 -0.406 0.880 -13.026 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.503 1.652 -13.284 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.964 0.181 -13.856 1.00 0.00 O ATOM 0 H GLU B 13 -1.857 -0.090 -9.385 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.205 -1.839 -10.987 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.478 0.906 -9.892 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.164 0.119 -11.299 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.754 0.139 -11.506 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.173 1.765 -11.208 1.00 0.00 H new ATOM 509 N ALA B 14 0.971 -0.894 -8.032 1.00 0.00 N ATOM 510 CA ALA B 14 1.882 -1.362 -6.962 1.00 0.00 C ATOM 511 C ALA B 14 1.351 -2.714 -6.509 1.00 0.00 C ATOM 512 O ALA B 14 2.061 -3.699 -6.468 1.00 0.00 O ATOM 513 CB ALA B 14 1.866 -0.375 -5.791 1.00 0.00 C ATOM 0 H ALA B 14 0.500 -0.007 -7.854 1.00 0.00 H new ATOM 0 HA ALA B 14 2.909 -1.438 -7.320 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.539 -0.727 -5.009 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.194 0.605 -6.137 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.854 -0.300 -5.392 1.00 0.00 H new ATOM 519 N LEU B 15 0.086 -2.760 -6.198 1.00 0.00 N ATOM 520 CA LEU B 15 -0.544 -4.045 -5.770 1.00 0.00 C ATOM 521 C LEU B 15 -0.032 -5.168 -6.674 1.00 0.00 C ATOM 522 O LEU B 15 0.401 -6.207 -6.217 1.00 0.00 O ATOM 523 CB LEU B 15 -2.080 -3.992 -5.929 1.00 0.00 C ATOM 524 CG LEU B 15 -2.734 -2.765 -5.260 1.00 0.00 C ATOM 525 CD1 LEU B 15 -3.920 -3.225 -4.424 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.769 -1.998 -4.358 1.00 0.00 C ATOM 0 H LEU B 15 -0.545 -1.959 -6.221 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.290 -4.216 -4.724 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.326 -3.989 -6.991 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.511 -4.898 -5.504 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.047 -2.092 -6.058 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.386 -2.362 -3.949 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.647 -3.722 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.577 -3.920 -3.658 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.284 -1.146 -3.915 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.410 -2.656 -3.567 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.923 -1.644 -4.948 1.00 0.00 H new ATOM 538 N TYR B 16 -0.108 -4.962 -7.959 1.00 0.00 N ATOM 539 CA TYR B 16 0.340 -6.008 -8.925 1.00 0.00 C ATOM 540 C TYR B 16 1.827 -6.311 -8.734 1.00 0.00 C ATOM 541 O TYR B 16 2.307 -7.359 -9.115 1.00 0.00 O ATOM 542 CB TYR B 16 0.095 -5.518 -10.354 1.00 0.00 C ATOM 543 CG TYR B 16 -1.129 -6.206 -10.915 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.031 -7.512 -11.411 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.362 -5.540 -10.935 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.165 -8.151 -11.930 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.495 -6.178 -11.453 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.398 -7.484 -11.951 1.00 0.00 C ATOM 549 OH TYR B 16 -4.514 -8.113 -12.462 1.00 0.00 O ATOM 0 H TYR B 16 -0.464 -4.107 -8.387 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.228 -6.921 -8.746 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.046 -4.437 -10.361 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.964 -5.730 -10.977 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.082 -8.027 -11.394 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.438 -4.534 -10.550 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.089 -9.158 -12.314 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.444 -5.663 -11.469 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.285 -7.512 -12.400 1.00 0.00 H new ATOM 559 N LEU B 17 2.557 -5.412 -8.144 1.00 0.00 N ATOM 560 CA LEU B 17 4.010 -5.664 -7.928 1.00 0.00 C ATOM 561 C LEU B 17 4.235 -6.055 -6.475 1.00 0.00 C ATOM 562 O LEU B 17 5.051 -6.896 -6.155 1.00 0.00 O ATOM 563 CB LEU B 17 4.805 -4.397 -8.238 1.00 0.00 C ATOM 564 CG LEU B 17 4.571 -3.989 -9.690 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.762 -2.479 -9.831 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.572 -4.717 -10.587 1.00 0.00 C ATOM 0 H LEU B 17 2.214 -4.514 -7.801 1.00 0.00 H new ATOM 0 HA LEU B 17 4.342 -6.467 -8.586 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.500 -3.592 -7.570 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.867 -4.570 -8.065 1.00 0.00 H new ATOM 0 HG LEU B 17 3.556 -4.255 -9.986 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.595 -2.186 -10.868 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.050 -1.961 -9.189 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.777 -2.212 -9.537 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.408 -4.428 -11.625 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.587 -4.449 -10.292 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.436 -5.794 -10.484 1.00 0.00 H new ATOM 578 N VAL B 18 3.512 -5.436 -5.597 1.00 0.00 N ATOM 579 CA VAL B 18 3.657 -5.738 -4.148 1.00 0.00 C ATOM 580 C VAL B 18 2.863 -6.998 -3.794 1.00 0.00 C ATOM 581 O VAL B 18 3.212 -7.731 -2.890 1.00 0.00 O ATOM 582 CB VAL B 18 3.127 -4.552 -3.334 1.00 0.00 C ATOM 583 CG1 VAL B 18 1.804 -4.078 -3.920 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.891 -4.975 -1.887 1.00 0.00 C ATOM 0 H VAL B 18 2.817 -4.724 -5.820 1.00 0.00 H new ATOM 0 HA VAL B 18 4.709 -5.906 -3.916 1.00 0.00 H new ATOM 0 HB VAL B 18 3.863 -3.749 -3.369 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.430 -3.235 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.954 -3.768 -4.954 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.079 -4.891 -3.887 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.515 -4.126 -1.316 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.161 -5.784 -1.859 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.829 -5.318 -1.451 1.00 0.00 H new ATOM 594 N CYS B 19 1.795 -7.247 -4.493 1.00 0.00 N ATOM 595 CA CYS B 19 0.967 -8.451 -4.193 1.00 0.00 C ATOM 596 C CYS B 19 0.175 -8.845 -5.439 1.00 0.00 C ATOM 597 O CYS B 19 -1.035 -8.934 -5.412 1.00 0.00 O ATOM 598 CB CYS B 19 -0.005 -8.124 -3.056 1.00 0.00 C ATOM 599 SG CYS B 19 -0.358 -9.622 -2.104 1.00 0.00 S ATOM 0 H CYS B 19 1.456 -6.669 -5.262 1.00 0.00 H new ATOM 0 HA CYS B 19 1.614 -9.276 -3.897 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.424 -7.361 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.930 -7.713 -3.462 1.00 0.00 H new ATOM 604 N GLY B 20 0.843 -9.078 -6.532 1.00 0.00 N ATOM 605 CA GLY B 20 0.118 -9.460 -7.776 1.00 0.00 C ATOM 606 C GLY B 20 0.262 -10.962 -8.021 1.00 0.00 C ATOM 607 O GLY B 20 1.240 -11.420 -8.579 1.00 0.00 O ATOM 0 H GLY B 20 1.858 -9.021 -6.619 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.936 -9.196 -7.689 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.516 -8.904 -8.625 1.00 0.00 H new ATOM 611 N GLU B 21 -0.710 -11.734 -7.615 1.00 0.00 N ATOM 612 CA GLU B 21 -0.632 -13.206 -7.836 1.00 0.00 C ATOM 613 C GLU B 21 -1.956 -13.851 -7.451 1.00 0.00 C ATOM 614 O GLU B 21 -2.568 -14.548 -8.236 1.00 0.00 O ATOM 615 CB GLU B 21 0.498 -13.802 -6.991 1.00 0.00 C ATOM 616 CG GLU B 21 1.155 -14.957 -7.751 1.00 0.00 C ATOM 617 CD GLU B 21 0.382 -16.249 -7.483 1.00 0.00 C ATOM 618 OE1 GLU B 21 -0.309 -16.304 -6.480 1.00 0.00 O ATOM 619 OE2 GLU B 21 0.494 -17.162 -8.286 1.00 0.00 O ATOM 0 H GLU B 21 -1.553 -11.409 -7.141 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.428 -13.399 -8.889 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.239 -13.035 -6.764 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.105 -14.157 -6.039 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.167 -14.743 -8.820 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.193 -15.070 -7.437 1.00 0.00 H new ATOM 626 N ARG B 22 -2.417 -13.614 -6.260 1.00 0.00 N ATOM 627 CA ARG B 22 -3.714 -14.202 -5.846 1.00 0.00 C ATOM 628 C ARG B 22 -4.830 -13.236 -6.239 1.00 0.00 C ATOM 629 O ARG B 22 -5.917 -13.273 -5.696 1.00 0.00 O ATOM 630 CB ARG B 22 -3.725 -14.411 -4.331 1.00 0.00 C ATOM 631 CG ARG B 22 -4.087 -15.865 -4.022 1.00 0.00 C ATOM 632 CD ARG B 22 -3.674 -16.202 -2.589 1.00 0.00 C ATOM 633 NE ARG B 22 -4.774 -16.953 -1.918 1.00 0.00 N ATOM 634 CZ ARG B 22 -4.842 -16.980 -0.616 1.00 0.00 C ATOM 635 NH1 ARG B 22 -4.992 -15.870 0.052 1.00 0.00 N ATOM 636 NH2 ARG B 22 -4.766 -18.117 0.019 1.00 0.00 N ATOM 0 H ARG B 22 -1.953 -13.040 -5.556 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.861 -15.164 -6.336 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.748 -14.171 -3.912 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -4.445 -13.738 -3.865 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.159 -16.018 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -3.585 -16.532 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.762 -16.798 -2.593 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.455 -15.288 -2.038 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.472 -17.445 -2.476 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -5.056 -14.981 -0.444 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -5.045 -15.891 1.070 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.653 -18.986 -0.503 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.819 -18.137 1.037 1.00 0.00 H new ATOM 650 N GLY B 23 -4.565 -12.363 -7.176 1.00 0.00 N ATOM 651 CA GLY B 23 -5.610 -11.383 -7.597 1.00 0.00 C ATOM 652 C GLY B 23 -5.512 -10.133 -6.720 1.00 0.00 C ATOM 653 O GLY B 23 -5.649 -9.022 -7.188 1.00 0.00 O ATOM 0 H GLY B 23 -3.674 -12.286 -7.666 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.475 -11.117 -8.645 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.601 -11.828 -7.506 1.00 0.00 H new ATOM 657 N PHE B 24 -5.268 -10.317 -5.450 1.00 0.00 N ATOM 658 CA PHE B 24 -5.143 -9.161 -4.512 1.00 0.00 C ATOM 659 C PHE B 24 -6.353 -8.228 -4.635 1.00 0.00 C ATOM 660 O PHE B 24 -7.132 -8.315 -5.564 1.00 0.00 O ATOM 661 CB PHE B 24 -3.837 -8.398 -4.807 1.00 0.00 C ATOM 662 CG PHE B 24 -4.051 -7.332 -5.864 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.702 -6.136 -5.534 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.590 -7.537 -7.174 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.895 -5.148 -6.508 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.784 -6.547 -8.149 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.437 -5.353 -7.815 1.00 0.00 C ATOM 0 H PHE B 24 -5.148 -11.232 -5.016 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.114 -9.536 -3.489 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.468 -7.937 -3.891 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.072 -9.098 -5.142 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.056 -5.975 -4.526 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.086 -8.457 -7.431 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.398 -4.227 -6.251 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.430 -6.705 -9.157 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.587 -4.591 -8.566 1.00 0.00 H new ATOM 677 N PHE B 25 -6.513 -7.334 -3.694 1.00 0.00 N ATOM 678 CA PHE B 25 -7.666 -6.392 -3.747 1.00 0.00 C ATOM 679 C PHE B 25 -7.384 -5.174 -2.861 1.00 0.00 C ATOM 680 O PHE B 25 -6.714 -5.260 -1.851 1.00 0.00 O ATOM 681 CB PHE B 25 -8.936 -7.103 -3.253 1.00 0.00 C ATOM 682 CG PHE B 25 -9.962 -6.077 -2.815 1.00 0.00 C ATOM 683 CD1 PHE B 25 -10.489 -5.173 -3.746 1.00 0.00 C ATOM 684 CD2 PHE B 25 -10.373 -6.023 -1.475 1.00 0.00 C ATOM 685 CE1 PHE B 25 -11.427 -4.214 -3.339 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.314 -5.065 -1.069 1.00 0.00 C ATOM 687 CZ PHE B 25 -11.839 -4.160 -2.001 1.00 0.00 C ATOM 0 H PHE B 25 -5.894 -7.217 -2.892 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.811 -6.062 -4.776 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.347 -7.726 -4.047 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.693 -7.765 -2.422 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.173 -5.215 -4.778 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.965 -6.718 -0.756 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.832 -3.517 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.634 -5.025 -0.038 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.561 -3.421 -1.688 1.00 0.00 H new ATOM 697 N TYR B 26 -7.924 -4.045 -3.229 1.00 0.00 N ATOM 698 CA TYR B 26 -7.738 -2.813 -2.416 1.00 0.00 C ATOM 699 C TYR B 26 -9.004 -1.969 -2.539 1.00 0.00 C ATOM 700 O TYR B 26 -9.684 -1.999 -3.546 1.00 0.00 O ATOM 701 CB TYR B 26 -6.519 -2.033 -2.913 1.00 0.00 C ATOM 702 CG TYR B 26 -6.822 -1.375 -4.231 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.979 -2.151 -5.388 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.931 0.016 -4.299 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.247 -1.531 -6.613 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.201 0.637 -5.521 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.360 -0.135 -6.680 1.00 0.00 C ATOM 708 OH TYR B 26 -7.624 0.478 -7.887 1.00 0.00 O ATOM 0 H TYR B 26 -8.492 -3.924 -4.067 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.565 -3.070 -1.371 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.237 -1.279 -2.178 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.668 -2.705 -3.022 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.893 -3.226 -5.334 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.807 0.612 -3.407 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.367 -2.127 -7.506 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.287 1.712 -5.573 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.371 1.103 -7.780 1.00 0.00 H new ATOM 718 N THR B 27 -9.349 -1.247 -1.515 1.00 0.00 N ATOM 719 CA THR B 27 -10.599 -0.442 -1.568 1.00 0.00 C ATOM 720 C THR B 27 -10.372 0.847 -2.366 1.00 0.00 C ATOM 721 O THR B 27 -9.254 1.247 -2.623 1.00 0.00 O ATOM 722 CB THR B 27 -11.037 -0.110 -0.135 1.00 0.00 C ATOM 723 OG1 THR B 27 -12.444 0.088 -0.102 1.00 0.00 O ATOM 724 CG2 THR B 27 -10.332 1.154 0.351 1.00 0.00 C ATOM 0 H THR B 27 -8.822 -1.178 -0.644 1.00 0.00 H new ATOM 0 HA THR B 27 -11.380 -1.016 -2.067 1.00 0.00 H new ATOM 0 HB THR B 27 -10.769 -0.940 0.519 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.723 0.298 0.814 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.650 1.380 1.369 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.253 0.998 0.334 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.588 1.988 -0.303 1.00 0.00 H new