USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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= -0.162 K(o=-0.16,f=-0.7) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.383 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=-0.19) USER MOD Single : A 18 ASN : amide:sc= -0.0395 X(o=-0.04,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0226 X(o=-0.023,f=0) USER MOD Single : B 1 PHE N :NH3+ -152:sc= -2.56 (180deg=-3.83!) USER MOD Single : B 3 ASN : amide:sc= -0.0656 X(o=-0.066,f=-0.066) USER MOD Single : B 4 GLN : amide:sc= -4.13! C(o=-4.1!,f=-8.2!) USER MOD Single : B 5 HIS : no HD1:sc= -0.373 X(o=-0.37,f=-0.11) USER MOD Single : B 9 SER OG : rot -35:sc=0.000425 USER MOD Single : B 16 TYR OH : rot 89:sc= 0.123 USER MOD Single : B 26 TYR OH : rot -93:sc= -2.26 USER MOD Single : B 27 THR OG1 : rot 180:sc= -0.647 USER MOD Single : B 28 LYS NZ :NH3+ 157:sc= -0.051 (180deg=-0.397) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -6.206 4.476 -0.698 1.00 0.00 N ATOM 30 CA VAL A 3 -4.953 5.095 -1.110 1.00 0.00 C ATOM 31 C VAL A 3 -4.942 6.588 -0.791 1.00 0.00 C ATOM 32 O VAL A 3 -5.130 7.426 -1.673 1.00 0.00 O ATOM 33 CB VAL A 3 -4.702 4.894 -2.614 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.813 5.526 -3.440 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.347 5.460 -2.999 1.00 0.00 C ATOM 0 HA VAL A 3 -4.156 4.607 -0.548 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.701 3.825 -2.825 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.612 5.370 -4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.766 5.066 -3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.857 6.595 -3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.181 5.312 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.320 6.526 -2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.566 4.949 -2.436 1.00 0.00 H new ATOM 45 N GLU A 4 -4.723 6.915 0.475 1.00 0.00 N ATOM 46 CA GLU A 4 -4.692 8.305 0.910 1.00 0.00 C ATOM 47 C GLU A 4 -3.282 8.888 0.833 1.00 0.00 C ATOM 48 O GLU A 4 -3.044 9.872 0.137 1.00 0.00 O ATOM 49 CB GLU A 4 -5.221 8.422 2.341 1.00 0.00 C ATOM 50 CG GLU A 4 -6.530 7.684 2.567 1.00 0.00 C ATOM 51 CD GLU A 4 -7.072 7.873 3.970 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.274 8.195 4.875 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.293 7.700 4.163 1.00 0.00 O ATOM 0 H GLU A 4 -4.564 6.236 1.220 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.331 8.875 0.236 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.471 8.034 3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.361 9.476 2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.269 8.034 1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.380 6.621 2.380 1.00 0.00 H new ATOM 60 N GLN A 5 -2.358 8.283 1.572 1.00 0.00 N ATOM 61 CA GLN A 5 -0.976 8.749 1.617 1.00 0.00 C ATOM 62 C GLN A 5 -0.306 8.754 0.243 1.00 0.00 C ATOM 63 O GLN A 5 0.524 9.617 -0.039 1.00 0.00 O ATOM 64 CB GLN A 5 -0.162 7.883 2.579 1.00 0.00 C ATOM 65 CG GLN A 5 -0.416 8.199 4.044 1.00 0.00 C ATOM 66 CD GLN A 5 -0.447 6.957 4.913 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.988 5.924 4.520 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.135 7.052 6.103 1.00 0.00 N ATOM 0 H GLN A 5 -2.543 7.464 2.151 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.003 9.780 1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.395 6.834 2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.899 8.016 2.366 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.361 8.872 4.406 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.365 8.727 4.138 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.572 7.928 6.389 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.145 6.249 6.731 1.00 0.00 H new ATOM 77 N CYS A 6 -0.646 7.787 -0.605 1.00 0.00 N ATOM 78 CA CYS A 6 -0.037 7.708 -1.932 1.00 0.00 C ATOM 79 C CYS A 6 -0.685 8.686 -2.896 1.00 0.00 C ATOM 80 O CYS A 6 0.002 9.365 -3.661 1.00 0.00 O ATOM 81 CB CYS A 6 -0.109 6.281 -2.486 1.00 0.00 C ATOM 82 SG CYS A 6 -0.016 4.973 -1.217 1.00 0.00 S ATOM 0 H CYS A 6 -1.329 7.057 -0.403 1.00 0.00 H new ATOM 0 HA CYS A 6 1.013 7.983 -1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.040 6.166 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.705 6.139 -3.197 1.00 0.00 H new ATOM 87 N CYS A 7 -2.004 8.757 -2.862 1.00 0.00 N ATOM 88 CA CYS A 7 -2.736 9.657 -3.739 1.00 0.00 C ATOM 89 C CYS A 7 -2.958 11.024 -3.091 1.00 0.00 C ATOM 90 O CYS A 7 -4.020 11.625 -3.249 1.00 0.00 O ATOM 91 CB CYS A 7 -4.067 9.029 -4.126 1.00 0.00 C ATOM 92 SG CYS A 7 -4.662 9.519 -5.782 1.00 0.00 S ATOM 0 H CYS A 7 -2.591 8.203 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.137 9.817 -4.635 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.969 7.944 -4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.817 9.305 -3.385 1.00 0.00 H new ATOM 97 N THR A 8 -1.954 11.515 -2.368 1.00 0.00 N ATOM 98 CA THR A 8 -2.057 12.815 -1.710 1.00 0.00 C ATOM 99 C THR A 8 -0.721 13.555 -1.740 1.00 0.00 C ATOM 100 O THR A 8 -0.663 14.736 -2.084 1.00 0.00 O ATOM 101 CB THR A 8 -2.535 12.651 -0.265 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.912 13.901 0.284 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.494 12.043 0.653 1.00 0.00 C ATOM 0 H THR A 8 -1.065 11.036 -2.223 1.00 0.00 H new ATOM 0 HA THR A 8 -2.789 13.408 -2.258 1.00 0.00 H new ATOM 0 HB THR A 8 -3.384 11.970 -0.322 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.216 13.775 1.207 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.903 11.957 1.660 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.220 11.054 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.610 12.680 0.673 1.00 0.00 H new ATOM 111 N SER A 9 0.347 12.855 -1.375 1.00 0.00 N ATOM 112 CA SER A 9 1.679 13.447 -1.357 1.00 0.00 C ATOM 113 C SER A 9 2.743 12.412 -1.707 1.00 0.00 C ATOM 114 O SER A 9 3.227 12.361 -2.838 1.00 0.00 O ATOM 115 CB SER A 9 1.967 14.056 0.017 1.00 0.00 C ATOM 116 OG SER A 9 1.946 13.064 1.030 1.00 0.00 O ATOM 0 H SER A 9 0.316 11.877 -1.088 1.00 0.00 H new ATOM 0 HA SER A 9 1.711 14.235 -2.110 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.940 14.546 0.004 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.226 14.824 0.240 1.00 0.00 H new ATOM 0 HG SER A 9 2.135 13.479 1.898 1.00 0.00 H new ATOM 122 N ILE A 10 3.102 11.589 -0.729 1.00 0.00 N ATOM 123 CA ILE A 10 4.107 10.553 -0.928 1.00 0.00 C ATOM 124 C ILE A 10 3.719 9.274 -0.197 1.00 0.00 C ATOM 125 O ILE A 10 3.011 9.315 0.809 1.00 0.00 O ATOM 126 CB ILE A 10 5.494 11.012 -0.439 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.822 12.397 -0.998 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.558 10.004 -0.844 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.957 12.426 -2.506 1.00 0.00 C ATOM 0 H ILE A 10 2.710 11.620 0.212 1.00 0.00 H new ATOM 0 HA ILE A 10 4.158 10.359 -1.999 1.00 0.00 H new ATOM 0 HB ILE A 10 5.478 11.075 0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.040 13.095 -0.698 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.752 12.749 -0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.532 10.342 -0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.328 9.035 -0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.577 9.912 -1.930 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.190 13.440 -2.831 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.758 11.754 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.020 12.105 -2.961 1.00 0.00 H new ATOM 141 N CYS A 11 4.182 8.139 -0.707 1.00 0.00 N ATOM 142 CA CYS A 11 3.873 6.851 -0.096 1.00 0.00 C ATOM 143 C CYS A 11 5.105 5.960 -0.023 1.00 0.00 C ATOM 144 O CYS A 11 6.101 6.195 -0.708 1.00 0.00 O ATOM 145 CB CYS A 11 2.768 6.140 -0.880 1.00 0.00 C ATOM 146 SG CYS A 11 1.325 5.683 0.132 1.00 0.00 S ATOM 0 H CYS A 11 4.770 8.084 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 11 3.529 7.043 0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.439 6.787 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.180 5.240 -1.335 1.00 0.00 H new ATOM 151 N SER A 12 5.018 4.927 0.806 1.00 0.00 N ATOM 152 CA SER A 12 6.110 3.981 0.972 1.00 0.00 C ATOM 153 C SER A 12 5.642 2.573 0.621 1.00 0.00 C ATOM 154 O SER A 12 4.802 1.999 1.315 1.00 0.00 O ATOM 155 CB SER A 12 6.633 4.015 2.409 1.00 0.00 C ATOM 156 OG SER A 12 8.013 3.695 2.459 1.00 0.00 O ATOM 0 H SER A 12 4.197 4.724 1.376 1.00 0.00 H new ATOM 0 HA SER A 12 6.919 4.264 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.471 5.005 2.835 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.071 3.309 3.020 1.00 0.00 H new ATOM 0 HG SER A 12 8.322 3.726 3.388 1.00 0.00 H new ATOM 162 N LEU A 13 6.183 2.021 -0.461 1.00 0.00 N ATOM 163 CA LEU A 13 5.806 0.680 -0.898 1.00 0.00 C ATOM 164 C LEU A 13 5.897 -0.316 0.253 1.00 0.00 C ATOM 165 O LEU A 13 5.216 -1.341 0.253 1.00 0.00 O ATOM 166 CB LEU A 13 6.685 0.229 -2.066 1.00 0.00 C ATOM 167 CG LEU A 13 5.970 0.173 -3.421 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.131 1.425 -3.641 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.979 -0.006 -4.546 1.00 0.00 C ATOM 0 H LEU A 13 6.880 2.478 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 13 4.770 0.714 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.535 0.907 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.086 -0.759 -1.841 1.00 0.00 H new ATOM 0 HG LEU A 13 5.299 -0.686 -3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.633 1.364 -4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.383 1.505 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.776 2.303 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.456 -0.044 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.676 0.832 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.529 -0.935 -4.397 1.00 0.00 H new ATOM 181 N TYR A 14 6.727 0.000 1.243 1.00 0.00 N ATOM 182 CA TYR A 14 6.885 -0.859 2.407 1.00 0.00 C ATOM 183 C TYR A 14 5.524 -1.103 3.056 1.00 0.00 C ATOM 184 O TYR A 14 5.192 -2.229 3.428 1.00 0.00 O ATOM 185 CB TYR A 14 7.870 -0.220 3.399 1.00 0.00 C ATOM 186 CG TYR A 14 7.428 -0.253 4.848 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.670 -1.364 5.643 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.768 0.830 5.417 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.270 -1.398 6.965 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.364 0.805 6.739 1.00 0.00 C ATOM 191 CZ TYR A 14 6.618 -0.310 7.508 1.00 0.00 C ATOM 192 OH TYR A 14 6.217 -0.340 8.824 1.00 0.00 O ATOM 0 H TYR A 14 7.299 0.844 1.260 1.00 0.00 H new ATOM 0 HA TYR A 14 7.293 -1.822 2.099 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.830 -0.730 3.315 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.034 0.818 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.180 -2.217 5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.568 1.705 4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.466 -2.271 7.570 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.852 1.655 7.167 1.00 0.00 H new ATOM 0 HH TYR A 14 5.774 0.504 9.050 1.00 0.00 H new ATOM 202 N GLN A 15 4.737 -0.040 3.168 1.00 0.00 N ATOM 203 CA GLN A 15 3.405 -0.132 3.752 1.00 0.00 C ATOM 204 C GLN A 15 2.521 -1.047 2.913 1.00 0.00 C ATOM 205 O GLN A 15 1.835 -1.921 3.444 1.00 0.00 O ATOM 206 CB GLN A 15 2.773 1.255 3.858 1.00 0.00 C ATOM 207 CG GLN A 15 3.455 2.159 4.871 1.00 0.00 C ATOM 208 CD GLN A 15 3.065 3.615 4.709 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.472 4.275 3.753 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.272 4.122 5.644 1.00 0.00 N ATOM 0 H GLN A 15 4.999 0.897 2.862 1.00 0.00 H new ATOM 0 HA GLN A 15 3.495 -0.553 4.753 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.802 1.734 2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.723 1.147 4.129 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.199 1.828 5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.536 2.063 4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.959 3.537 6.419 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.975 5.096 5.588 1.00 0.00 H new ATOM 219 N LEU A 16 2.551 -0.849 1.597 1.00 0.00 N ATOM 220 CA LEU A 16 1.760 -1.670 0.688 1.00 0.00 C ATOM 221 C LEU A 16 2.247 -3.113 0.731 1.00 0.00 C ATOM 222 O LEU A 16 1.447 -4.046 0.684 1.00 0.00 O ATOM 223 CB LEU A 16 1.808 -1.098 -0.729 1.00 0.00 C ATOM 224 CG LEU A 16 1.003 0.197 -0.915 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.808 1.220 -1.687 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.317 -0.067 -1.624 1.00 0.00 C ATOM 0 H LEU A 16 3.112 -0.130 1.140 1.00 0.00 H new ATOM 0 HA LEU A 16 0.718 -1.658 1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.847 -0.908 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.432 -1.849 -1.424 1.00 0.00 H new ATOM 0 HG LEU A 16 0.784 0.592 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.220 2.130 -1.808 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.723 1.449 -1.142 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.061 0.819 -2.668 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.862 0.870 -1.740 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.123 -0.497 -2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.914 -0.763 -1.035 1.00 0.00 H new ATOM 238 N GLU A 17 3.558 -3.297 0.863 1.00 0.00 N ATOM 239 CA GLU A 17 4.122 -4.637 0.963 1.00 0.00 C ATOM 240 C GLU A 17 3.401 -5.404 2.066 1.00 0.00 C ATOM 241 O GLU A 17 3.237 -6.622 1.992 1.00 0.00 O ATOM 242 CB GLU A 17 5.621 -4.568 1.258 1.00 0.00 C ATOM 243 CG GLU A 17 6.290 -5.931 1.338 1.00 0.00 C ATOM 244 CD GLU A 17 7.688 -5.861 1.919 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.887 -5.117 2.901 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.585 -6.551 1.391 1.00 0.00 O ATOM 0 H GLU A 17 4.243 -2.542 0.903 1.00 0.00 H new ATOM 0 HA GLU A 17 3.987 -5.154 0.013 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.109 -3.978 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.773 -4.042 2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.680 -6.596 1.949 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.337 -6.368 0.340 1.00 0.00 H new ATOM 253 N ASN A 18 2.949 -4.663 3.078 1.00 0.00 N ATOM 254 CA ASN A 18 2.215 -5.247 4.189 1.00 0.00 C ATOM 255 C ASN A 18 0.764 -5.471 3.779 1.00 0.00 C ATOM 256 O ASN A 18 0.135 -6.448 4.188 1.00 0.00 O ATOM 257 CB ASN A 18 2.284 -4.333 5.417 1.00 0.00 C ATOM 258 CG ASN A 18 2.743 -5.070 6.660 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.687 -4.652 7.331 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.076 -6.175 6.971 1.00 0.00 N ATOM 0 H ASN A 18 3.082 -3.654 3.147 1.00 0.00 H new ATOM 0 HA ASN A 18 2.667 -6.204 4.450 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.966 -3.508 5.214 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.301 -3.897 5.598 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.340 -6.715 7.795 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.300 -6.484 6.386 1.00 0.00 H new ATOM 267 N TYR A 19 0.248 -4.568 2.945 1.00 0.00 N ATOM 268 CA TYR A 19 -1.121 -4.676 2.452 1.00 0.00 C ATOM 269 C TYR A 19 -1.317 -6.022 1.754 1.00 0.00 C ATOM 270 O TYR A 19 -2.433 -6.530 1.658 1.00 0.00 O ATOM 271 CB TYR A 19 -1.441 -3.528 1.481 1.00 0.00 C ATOM 272 CG TYR A 19 -1.823 -2.221 2.156 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.493 -2.211 3.373 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.519 -0.996 1.569 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.846 -1.023 3.986 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.870 0.195 2.176 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.533 0.175 3.383 1.00 0.00 C ATOM 278 OH TYR A 19 -2.885 1.360 3.990 1.00 0.00 O ATOM 0 H TYR A 19 0.758 -3.756 2.598 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.802 -4.609 3.301 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.573 -3.354 0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.257 -3.838 0.828 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.743 -3.148 3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.000 -0.976 0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.365 -1.034 4.933 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.626 1.136 1.706 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.590 2.112 3.435 1.00 0.00 H new ATOM 288 N CYS A 20 -0.213 -6.595 1.277 1.00 0.00 N ATOM 289 CA CYS A 20 -0.244 -7.883 0.594 1.00 0.00 C ATOM 290 C CYS A 20 -0.855 -8.959 1.489 1.00 0.00 C ATOM 291 O CYS A 20 -0.406 -9.169 2.617 1.00 0.00 O ATOM 292 CB CYS A 20 1.175 -8.286 0.181 1.00 0.00 C ATOM 293 SG CYS A 20 1.271 -9.818 -0.800 1.00 0.00 S ATOM 0 H CYS A 20 0.717 -6.183 1.353 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.865 -7.787 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.617 -7.473 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.781 -8.406 1.079 1.00 0.00 H new ATOM 298 N ASN A 21 -1.881 -9.637 0.982 1.00 0.00 N ATOM 299 CA ASN A 21 -2.552 -10.691 1.740 1.00 0.00 C ATOM 300 C ASN A 21 -3.696 -11.300 0.936 1.00 0.00 C ATOM 301 O ASN A 21 -3.956 -10.894 -0.197 1.00 0.00 O ATOM 302 CB ASN A 21 -3.088 -10.137 3.063 1.00 0.00 C ATOM 303 CG ASN A 21 -3.013 -11.153 4.185 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.244 -10.992 5.133 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.813 -12.207 4.084 1.00 0.00 N ATOM 0 H ASN A 21 -2.266 -9.476 0.051 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.820 -11.472 1.948 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.518 -9.250 3.340 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.123 -9.822 2.930 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.806 -12.924 4.810 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.435 -12.300 3.281 1.00 0.00 H new ATOM 313 N PHE B 1 9.278 2.459 -1.886 1.00 0.00 N ATOM 314 CA PHE B 1 9.246 3.160 -3.164 1.00 0.00 C ATOM 315 C PHE B 1 9.918 4.526 -3.090 1.00 0.00 C ATOM 316 O PHE B 1 10.420 4.936 -2.043 1.00 0.00 O ATOM 317 CB PHE B 1 7.796 3.330 -3.612 1.00 0.00 C ATOM 318 CG PHE B 1 7.610 3.305 -5.100 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.263 2.364 -5.879 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.780 4.224 -5.719 1.00 0.00 C ATOM 321 CE1 PHE B 1 8.088 2.340 -7.249 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.602 4.207 -7.087 1.00 0.00 C ATOM 323 CZ PHE B 1 7.257 3.263 -7.854 1.00 0.00 C ATOM 0 H1 PHE B 1 9.268 1.433 -2.053 1.00 0.00 H new ATOM 0 H2 PHE B 1 10.143 2.717 -1.370 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.446 2.726 -1.322 1.00 0.00 H new ATOM 0 HA PHE B 1 9.801 2.559 -3.885 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.194 2.537 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE B 1 7.415 4.275 -3.224 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.915 1.642 -5.411 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.265 4.964 -5.123 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.600 1.600 -7.847 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.952 4.930 -7.557 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.120 3.247 -8.925 1.00 0.00 H new ATOM 333 N VAL B 2 9.909 5.223 -4.221 1.00 0.00 N ATOM 334 CA VAL B 2 10.501 6.548 -4.325 1.00 0.00 C ATOM 335 C VAL B 2 9.516 7.617 -3.854 1.00 0.00 C ATOM 336 O VAL B 2 8.309 7.384 -3.810 1.00 0.00 O ATOM 337 CB VAL B 2 10.927 6.844 -5.779 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.771 6.605 -6.736 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.452 8.265 -5.917 1.00 0.00 C ATOM 0 H VAL B 2 9.492 4.885 -5.088 1.00 0.00 H new ATOM 0 HA VAL B 2 11.383 6.570 -3.685 1.00 0.00 H new ATOM 0 HB VAL B 2 11.735 6.160 -6.038 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.092 6.819 -7.755 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.451 5.565 -6.667 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.940 7.259 -6.473 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.745 8.446 -6.951 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.672 8.971 -5.632 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.317 8.398 -5.267 1.00 0.00 H new ATOM 349 N ASN B 3 10.040 8.786 -3.502 1.00 0.00 N ATOM 350 CA ASN B 3 9.205 9.887 -3.032 1.00 0.00 C ATOM 351 C ASN B 3 8.309 10.412 -4.151 1.00 0.00 C ATOM 352 O ASN B 3 8.675 11.346 -4.865 1.00 0.00 O ATOM 353 CB ASN B 3 10.078 11.020 -2.490 1.00 0.00 C ATOM 354 CG ASN B 3 11.157 10.519 -1.549 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.877 9.798 -0.592 1.00 0.00 O ATOM 356 ND2 ASN B 3 12.399 10.904 -1.818 1.00 0.00 N ATOM 0 H ASN B 3 11.038 8.996 -3.533 1.00 0.00 H new ATOM 0 HA ASN B 3 8.569 9.509 -2.231 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.543 11.547 -3.323 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.450 11.741 -1.967 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.168 10.601 -1.220 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.584 11.503 -2.623 1.00 0.00 H new ATOM 363 N GLN B 4 7.133 9.807 -4.297 1.00 0.00 N ATOM 364 CA GLN B 4 6.188 10.216 -5.326 1.00 0.00 C ATOM 365 C GLN B 4 4.754 9.883 -4.918 1.00 0.00 C ATOM 366 O GLN B 4 4.523 9.257 -3.884 1.00 0.00 O ATOM 367 CB GLN B 4 6.528 9.539 -6.654 1.00 0.00 C ATOM 368 CG GLN B 4 6.272 8.040 -6.662 1.00 0.00 C ATOM 369 CD GLN B 4 6.427 7.433 -8.042 1.00 0.00 C ATOM 370 OE1 GLN B 4 5.491 6.843 -8.582 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.613 7.577 -8.623 1.00 0.00 N ATOM 0 H GLN B 4 6.814 9.033 -3.715 1.00 0.00 H new ATOM 0 HA GLN B 4 6.265 11.297 -5.447 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.942 10.002 -7.448 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.578 9.720 -6.885 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.963 7.553 -5.974 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.265 7.844 -6.293 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.361 8.074 -8.139 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.776 7.191 -9.553 1.00 0.00 H new ATOM 380 N HIS B 5 3.797 10.303 -5.740 1.00 0.00 N ATOM 381 CA HIS B 5 2.384 10.049 -5.467 1.00 0.00 C ATOM 382 C HIS B 5 1.846 8.956 -6.386 1.00 0.00 C ATOM 383 O HIS B 5 2.236 8.865 -7.549 1.00 0.00 O ATOM 384 CB HIS B 5 1.552 11.330 -5.630 1.00 0.00 C ATOM 385 CG HIS B 5 2.296 12.468 -6.262 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.381 12.649 -7.627 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.994 13.488 -5.706 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.099 13.728 -7.883 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.482 14.256 -6.734 1.00 0.00 N ATOM 0 H HIS B 5 3.973 10.821 -6.601 1.00 0.00 H new ATOM 0 HA HIS B 5 2.300 9.713 -4.434 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.673 11.105 -6.234 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.193 11.644 -4.650 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.139 13.664 -4.650 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.333 14.113 -8.865 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.048 15.098 -6.628 1.00 0.00 H new ATOM 398 N LEU B 6 0.955 8.124 -5.855 1.00 0.00 N ATOM 399 CA LEU B 6 0.376 7.034 -6.633 1.00 0.00 C ATOM 400 C LEU B 6 -1.014 6.662 -6.126 1.00 0.00 C ATOM 401 O LEU B 6 -1.400 7.019 -5.013 1.00 0.00 O ATOM 402 CB LEU B 6 1.277 5.800 -6.567 1.00 0.00 C ATOM 403 CG LEU B 6 2.681 5.982 -7.144 1.00 0.00 C ATOM 404 CD1 LEU B 6 3.583 4.831 -6.718 1.00 0.00 C ATOM 405 CD2 LEU B 6 2.621 6.087 -8.660 1.00 0.00 C ATOM 0 H LEU B 6 0.619 8.183 -4.894 1.00 0.00 H new ATOM 0 HA LEU B 6 0.291 7.378 -7.664 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.368 5.493 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.787 4.984 -7.099 1.00 0.00 H new ATOM 0 HG LEU B 6 3.101 6.909 -6.753 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.579 4.975 -7.137 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.647 4.803 -5.630 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.169 3.891 -7.082 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.628 6.216 -9.056 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.184 5.177 -9.071 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.008 6.943 -8.941 1.00 0.00 H new ATOM 417 N CYS B 7 -1.748 5.920 -6.949 1.00 0.00 N ATOM 418 CA CYS B 7 -3.087 5.463 -6.593 1.00 0.00 C ATOM 419 C CYS B 7 -3.744 4.735 -7.762 1.00 0.00 C ATOM 420 O CYS B 7 -3.422 4.987 -8.923 1.00 0.00 O ATOM 421 CB CYS B 7 -3.953 6.614 -6.097 1.00 0.00 C ATOM 422 SG CYS B 7 -3.797 8.168 -7.028 1.00 0.00 S ATOM 0 H CYS B 7 -1.436 5.621 -7.873 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.990 4.753 -5.772 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.996 6.298 -6.123 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.705 6.809 -5.054 1.00 0.00 H new ATOM 438 N SER B 9 -4.752 1.865 -10.503 1.00 0.00 N ATOM 439 CA SER B 9 -3.928 1.025 -11.382 1.00 0.00 C ATOM 440 C SER B 9 -2.428 1.249 -11.175 1.00 0.00 C ATOM 441 O SER B 9 -1.634 0.315 -11.281 1.00 0.00 O ATOM 442 CB SER B 9 -4.290 1.288 -12.845 1.00 0.00 C ATOM 443 OG SER B 9 -3.862 2.576 -13.253 1.00 0.00 O ATOM 0 HA SER B 9 -4.140 -0.012 -11.123 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.829 0.530 -13.479 1.00 0.00 H new ATOM 0 HB3 SER B 9 -5.368 1.201 -12.977 1.00 0.00 H new ATOM 0 HG SER B 9 -3.952 3.203 -12.505 1.00 0.00 H new ATOM 449 N ASP B 10 -2.048 2.487 -10.881 1.00 0.00 N ATOM 450 CA ASP B 10 -0.645 2.824 -10.659 1.00 0.00 C ATOM 451 C ASP B 10 -0.182 2.304 -9.305 1.00 0.00 C ATOM 452 O ASP B 10 0.656 1.407 -9.222 1.00 0.00 O ATOM 453 CB ASP B 10 -0.441 4.337 -10.736 1.00 0.00 C ATOM 454 CG ASP B 10 -0.784 4.899 -12.103 1.00 0.00 C ATOM 455 OD1 ASP B 10 0.057 4.784 -13.019 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.892 5.455 -12.256 1.00 0.00 O ATOM 0 H ASP B 10 -2.690 3.274 -10.791 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.050 2.350 -11.440 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.059 4.823 -9.981 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.596 4.573 -10.499 1.00 0.00 H new ATOM 461 N LEU B 11 -0.754 2.868 -8.246 1.00 0.00 N ATOM 462 CA LEU B 11 -0.433 2.465 -6.881 1.00 0.00 C ATOM 463 C LEU B 11 -0.434 0.953 -6.763 1.00 0.00 C ATOM 464 O LEU B 11 0.408 0.363 -6.086 1.00 0.00 O ATOM 465 CB LEU B 11 -1.455 3.078 -5.931 1.00 0.00 C ATOM 466 CG LEU B 11 -1.585 2.437 -4.550 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.603 3.074 -3.597 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.001 2.600 -4.022 1.00 0.00 C ATOM 0 H LEU B 11 -1.449 3.612 -8.308 1.00 0.00 H new ATOM 0 HA LEU B 11 0.563 2.821 -6.619 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.204 4.130 -5.795 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.431 3.044 -6.414 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.365 1.373 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.699 2.614 -2.614 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.411 2.928 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.811 4.141 -3.520 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.078 2.138 -3.038 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.241 3.661 -3.945 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.701 2.118 -4.704 1.00 0.00 H new ATOM 480 N VAL B 12 -1.384 0.338 -7.443 1.00 0.00 N ATOM 481 CA VAL B 12 -1.508 -1.103 -7.444 1.00 0.00 C ATOM 482 C VAL B 12 -0.222 -1.730 -7.965 1.00 0.00 C ATOM 483 O VAL B 12 0.346 -2.624 -7.342 1.00 0.00 O ATOM 484 CB VAL B 12 -2.704 -1.536 -8.327 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.453 -2.870 -9.016 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.978 -1.586 -7.507 1.00 0.00 C ATOM 0 H VAL B 12 -2.085 0.821 -8.005 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.685 -1.444 -6.424 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.819 -0.787 -9.110 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.318 -3.134 -9.624 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.572 -2.790 -9.653 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.289 -3.642 -8.265 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.808 -1.892 -8.143 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.860 -2.303 -6.695 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.183 -0.599 -7.093 1.00 0.00 H new ATOM 496 N GLU B 13 0.235 -1.239 -9.109 1.00 0.00 N ATOM 497 CA GLU B 13 1.463 -1.732 -9.720 1.00 0.00 C ATOM 498 C GLU B 13 2.589 -1.768 -8.693 1.00 0.00 C ATOM 499 O GLU B 13 3.505 -2.584 -8.786 1.00 0.00 O ATOM 500 CB GLU B 13 1.860 -0.850 -10.904 1.00 0.00 C ATOM 501 CG GLU B 13 3.146 -1.285 -11.587 1.00 0.00 C ATOM 502 CD GLU B 13 2.974 -2.555 -12.399 1.00 0.00 C ATOM 503 OE1 GLU B 13 2.382 -3.519 -11.871 1.00 0.00 O ATOM 504 OE2 GLU B 13 3.431 -2.584 -13.561 1.00 0.00 O ATOM 0 H GLU B 13 -0.228 -0.497 -9.634 1.00 0.00 H new ATOM 0 HA GLU B 13 1.286 -2.745 -10.082 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.052 -0.854 -11.635 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.972 0.178 -10.558 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.495 -0.485 -12.240 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.918 -1.441 -10.834 1.00 0.00 H new ATOM 511 N ALA B 14 2.504 -0.883 -7.702 1.00 0.00 N ATOM 512 CA ALA B 14 3.502 -0.821 -6.650 1.00 0.00 C ATOM 513 C ALA B 14 3.137 -1.776 -5.517 1.00 0.00 C ATOM 514 O ALA B 14 4.013 -2.337 -4.859 1.00 0.00 O ATOM 515 CB ALA B 14 3.639 0.605 -6.141 1.00 0.00 C ATOM 0 H ALA B 14 1.751 -0.201 -7.610 1.00 0.00 H new ATOM 0 HA ALA B 14 4.465 -1.131 -7.056 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.390 0.639 -5.352 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.943 1.256 -6.960 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.682 0.944 -5.745 1.00 0.00 H new ATOM 521 N LEU B 15 1.835 -1.975 -5.314 1.00 0.00 N ATOM 522 CA LEU B 15 1.352 -2.884 -4.282 1.00 0.00 C ATOM 523 C LEU B 15 1.547 -4.326 -4.734 1.00 0.00 C ATOM 524 O LEU B 15 1.955 -5.186 -3.954 1.00 0.00 O ATOM 525 CB LEU B 15 -0.135 -2.624 -3.987 1.00 0.00 C ATOM 526 CG LEU B 15 -0.619 -3.085 -2.605 1.00 0.00 C ATOM 527 CD1 LEU B 15 -2.139 -3.060 -2.513 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.096 -4.473 -2.301 1.00 0.00 C ATOM 0 H LEU B 15 1.098 -1.518 -5.852 1.00 0.00 H new ATOM 0 HA LEU B 15 1.922 -2.711 -3.369 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.326 -1.555 -4.083 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.733 -3.124 -4.749 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.228 -2.389 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.449 -3.392 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.497 -2.045 -2.684 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.560 -3.725 -3.267 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.447 -4.787 -1.318 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.458 -5.171 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.994 -4.461 -2.310 1.00 0.00 H new ATOM 540 N TYR B 16 1.257 -4.573 -6.007 1.00 0.00 N ATOM 541 CA TYR B 16 1.398 -5.900 -6.591 1.00 0.00 C ATOM 542 C TYR B 16 2.869 -6.303 -6.677 1.00 0.00 C ATOM 543 O TYR B 16 3.199 -7.489 -6.671 1.00 0.00 O ATOM 544 CB TYR B 16 0.772 -5.923 -7.991 1.00 0.00 C ATOM 545 CG TYR B 16 -0.443 -6.819 -8.115 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.535 -8.007 -7.401 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.496 -6.476 -8.955 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.642 -8.827 -7.518 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.606 -7.290 -9.077 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.674 -8.464 -8.358 1.00 0.00 C ATOM 551 OH TYR B 16 -3.777 -9.278 -8.478 1.00 0.00 O ATOM 0 H TYR B 16 0.920 -3.864 -6.658 1.00 0.00 H new ATOM 0 HA TYR B 16 0.881 -6.614 -5.950 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.490 -4.907 -8.267 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.525 -6.250 -8.708 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.272 -8.295 -6.743 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.446 -5.558 -9.522 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.698 -9.747 -6.955 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.416 -7.008 -9.733 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.442 -9.029 -7.803 1.00 0.00 H new ATOM 561 N LEU B 17 3.748 -5.307 -6.765 1.00 0.00 N ATOM 562 CA LEU B 17 5.183 -5.555 -6.862 1.00 0.00 C ATOM 563 C LEU B 17 5.756 -6.031 -5.530 1.00 0.00 C ATOM 564 O LEU B 17 6.147 -7.190 -5.393 1.00 0.00 O ATOM 565 CB LEU B 17 5.910 -4.288 -7.322 1.00 0.00 C ATOM 566 CG LEU B 17 7.023 -4.515 -8.346 1.00 0.00 C ATOM 567 CD1 LEU B 17 6.436 -4.758 -9.727 1.00 0.00 C ATOM 568 CD2 LEU B 17 7.974 -3.328 -8.372 1.00 0.00 C ATOM 0 H LEU B 17 3.490 -4.320 -6.771 1.00 0.00 H new ATOM 0 HA LEU B 17 5.336 -6.344 -7.598 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.178 -3.603 -7.750 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.336 -3.795 -6.448 1.00 0.00 H new ATOM 0 HG LEU B 17 7.586 -5.401 -8.051 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.243 -4.917 -10.442 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.795 -5.639 -9.700 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.848 -3.892 -10.030 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.759 -3.507 -9.106 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.424 -2.427 -8.642 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.421 -3.199 -7.386 1.00 0.00 H new ATOM 580 N VAL B 18 5.807 -5.132 -4.550 1.00 0.00 N ATOM 581 CA VAL B 18 6.338 -5.467 -3.232 1.00 0.00 C ATOM 582 C VAL B 18 5.626 -6.681 -2.650 1.00 0.00 C ATOM 583 O VAL B 18 6.236 -7.515 -1.982 1.00 0.00 O ATOM 584 CB VAL B 18 6.228 -4.278 -2.256 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.960 -3.077 -2.820 1.00 0.00 C ATOM 586 CG2 VAL B 18 4.774 -3.926 -1.962 1.00 0.00 C ATOM 0 H VAL B 18 5.488 -4.168 -4.644 1.00 0.00 H new ATOM 0 HA VAL B 18 7.394 -5.705 -3.363 1.00 0.00 H new ATOM 0 HB VAL B 18 6.691 -4.571 -1.314 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.878 -2.241 -2.125 1.00 0.00 H new ATOM 0 HG12 VAL B 18 8.011 -3.327 -2.965 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.518 -2.798 -3.777 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.736 -3.084 -1.271 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.270 -3.657 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.275 -4.785 -1.514 1.00 0.00 H new ATOM 596 N CYS B 19 4.334 -6.775 -2.924 1.00 0.00 N ATOM 597 CA CYS B 19 3.527 -7.891 -2.444 1.00 0.00 C ATOM 598 C CYS B 19 4.063 -9.210 -2.996 1.00 0.00 C ATOM 599 O CYS B 19 4.682 -9.993 -2.275 1.00 0.00 O ATOM 600 CB CYS B 19 2.064 -7.703 -2.858 1.00 0.00 C ATOM 601 SG CYS B 19 1.032 -9.203 -2.722 1.00 0.00 S ATOM 0 H CYS B 19 3.819 -6.091 -3.478 1.00 0.00 H new ATOM 0 HA CYS B 19 3.584 -7.918 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.624 -6.919 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.035 -7.351 -3.889 1.00 0.00 H new ATOM 606 N GLY B 20 3.815 -9.447 -4.281 1.00 0.00 N ATOM 607 CA GLY B 20 4.273 -10.668 -4.915 1.00 0.00 C ATOM 608 C GLY B 20 3.165 -11.369 -5.678 1.00 0.00 C ATOM 609 O GLY B 20 2.076 -10.820 -5.845 1.00 0.00 O ATOM 0 H GLY B 20 3.304 -8.813 -4.895 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.091 -10.436 -5.597 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.672 -11.342 -4.156 1.00 0.00 H new ATOM 613 N GLU B 21 3.442 -12.584 -6.141 1.00 0.00 N ATOM 614 CA GLU B 21 2.458 -13.359 -6.889 1.00 0.00 C ATOM 615 C GLU B 21 1.457 -14.039 -5.954 1.00 0.00 C ATOM 616 O GLU B 21 0.526 -14.704 -6.409 1.00 0.00 O ATOM 617 CB GLU B 21 3.158 -14.409 -7.752 1.00 0.00 C ATOM 618 CG GLU B 21 2.279 -14.970 -8.858 1.00 0.00 C ATOM 619 CD GLU B 21 2.973 -16.050 -9.664 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.038 -15.762 -10.249 1.00 0.00 O ATOM 621 OE2 GLU B 21 2.451 -17.184 -9.712 1.00 0.00 O ATOM 0 H GLU B 21 4.339 -13.053 -6.012 1.00 0.00 H new ATOM 0 HA GLU B 21 1.910 -12.670 -7.531 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.049 -13.967 -8.197 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.492 -15.227 -7.114 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.367 -15.377 -8.421 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.979 -14.161 -9.524 1.00 0.00 H new ATOM 628 N ARG B 22 1.653 -13.873 -4.648 1.00 0.00 N ATOM 629 CA ARG B 22 0.766 -14.473 -3.657 1.00 0.00 C ATOM 630 C ARG B 22 -0.612 -13.816 -3.680 1.00 0.00 C ATOM 631 O ARG B 22 -1.598 -14.408 -3.239 1.00 0.00 O ATOM 632 CB ARG B 22 1.374 -14.346 -2.258 1.00 0.00 C ATOM 633 CG ARG B 22 2.842 -14.739 -2.192 1.00 0.00 C ATOM 634 CD ARG B 22 3.024 -16.132 -1.610 1.00 0.00 C ATOM 635 NE ARG B 22 2.241 -17.133 -2.329 1.00 0.00 N ATOM 636 CZ ARG B 22 2.529 -17.559 -3.557 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.582 -17.076 -4.205 1.00 0.00 N ATOM 638 NH2 ARG B 22 1.764 -18.472 -4.139 1.00 0.00 N ATOM 0 H ARG B 22 2.419 -13.328 -4.252 1.00 0.00 H new ATOM 0 HA ARG B 22 0.649 -15.527 -3.908 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.267 -13.316 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.808 -14.971 -1.567 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.274 -14.703 -3.192 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.386 -14.016 -1.584 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.079 -16.404 -1.644 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.730 -16.127 -0.560 1.00 0.00 H new ATOM 0 HE ARG B 22 1.425 -17.529 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.176 -16.375 -3.762 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.798 -17.406 -5.146 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.954 -18.848 -3.646 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.985 -18.798 -5.080 1.00 0.00 H new ATOM 652 N GLY B 23 -0.675 -12.590 -4.191 1.00 0.00 N ATOM 653 CA GLY B 23 -1.937 -11.877 -4.253 1.00 0.00 C ATOM 654 C GLY B 23 -2.056 -10.830 -3.163 1.00 0.00 C ATOM 655 O GLY B 23 -2.245 -11.164 -1.992 1.00 0.00 O ATOM 0 H GLY B 23 0.125 -12.078 -4.563 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.034 -11.398 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.759 -12.587 -4.164 1.00 0.00 H new ATOM 659 N PHE B 24 -1.939 -9.563 -3.543 1.00 0.00 N ATOM 660 CA PHE B 24 -2.025 -8.469 -2.584 1.00 0.00 C ATOM 661 C PHE B 24 -3.422 -8.353 -1.988 1.00 0.00 C ATOM 662 O PHE B 24 -4.335 -9.089 -2.363 1.00 0.00 O ATOM 663 CB PHE B 24 -1.618 -7.144 -3.237 1.00 0.00 C ATOM 664 CG PHE B 24 -2.419 -6.763 -4.457 1.00 0.00 C ATOM 665 CD1 PHE B 24 -3.454 -7.564 -4.926 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.130 -5.592 -5.137 1.00 0.00 C ATOM 667 CE1 PHE B 24 -4.177 -7.198 -6.045 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.850 -5.223 -6.255 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.875 -6.026 -6.711 1.00 0.00 C ATOM 0 H PHE B 24 -1.785 -9.268 -4.507 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.332 -8.692 -1.773 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.710 -6.348 -2.498 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.566 -7.201 -3.515 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.695 -8.482 -4.410 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.329 -4.958 -4.787 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.979 -7.829 -6.399 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.611 -4.306 -6.773 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.440 -5.739 -7.586 1.00 0.00 H new ATOM 679 N PHE B 25 -3.576 -7.425 -1.049 1.00 0.00 N ATOM 680 CA PHE B 25 -4.856 -7.212 -0.388 1.00 0.00 C ATOM 681 C PHE B 25 -5.029 -5.751 0.014 1.00 0.00 C ATOM 682 O PHE B 25 -4.409 -5.281 0.967 1.00 0.00 O ATOM 683 CB PHE B 25 -4.959 -8.106 0.849 1.00 0.00 C ATOM 684 CG PHE B 25 -6.302 -8.757 1.010 1.00 0.00 C ATOM 685 CD1 PHE B 25 -6.917 -9.381 -0.064 1.00 0.00 C ATOM 686 CD2 PHE B 25 -6.949 -8.745 2.235 1.00 0.00 C ATOM 687 CE1 PHE B 25 -8.152 -9.981 0.083 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.184 -9.342 2.387 1.00 0.00 C ATOM 689 CZ PHE B 25 -8.788 -9.962 1.311 1.00 0.00 C ATOM 0 H PHE B 25 -2.829 -6.809 -0.729 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.649 -7.470 -1.090 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.194 -8.880 0.792 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -4.745 -7.510 1.736 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.425 -9.398 -1.025 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.482 -8.263 3.081 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.621 -10.465 -0.761 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.678 -9.324 3.347 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.754 -10.431 1.428 1.00 0.00 H new ATOM 699 N TYR B 26 -5.883 -5.041 -0.711 1.00 0.00 N ATOM 700 CA TYR B 26 -6.141 -3.638 -0.417 1.00 0.00 C ATOM 701 C TYR B 26 -7.119 -3.516 0.749 1.00 0.00 C ATOM 702 O TYR B 26 -6.833 -2.855 1.746 1.00 0.00 O ATOM 703 CB TYR B 26 -6.702 -2.932 -1.653 1.00 0.00 C ATOM 704 CG TYR B 26 -5.653 -2.228 -2.490 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.159 -0.983 -2.119 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.170 -2.801 -3.661 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.214 -0.331 -2.888 1.00 0.00 C ATOM 708 CE2 TYR B 26 -4.227 -2.154 -4.436 1.00 0.00 C ATOM 709 CZ TYR B 26 -3.753 -0.920 -4.047 1.00 0.00 C ATOM 710 OH TYR B 26 -2.811 -0.276 -4.815 1.00 0.00 O ATOM 0 H TYR B 26 -6.407 -5.412 -1.504 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.202 -3.161 -0.139 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.217 -3.664 -2.275 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.448 -2.203 -1.335 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.520 -0.517 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.538 -3.768 -3.970 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.838 0.635 -2.583 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.863 -2.613 -5.343 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.260 0.253 -5.507 1.00 0.00 H new ATOM 720 N THR B 27 -8.272 -4.170 0.614 1.00 0.00 N ATOM 721 CA THR B 27 -9.302 -4.159 1.648 1.00 0.00 C ATOM 722 C THR B 27 -10.567 -4.854 1.160 1.00 0.00 C ATOM 723 O THR B 27 -10.934 -5.921 1.655 1.00 0.00 O ATOM 724 CB THR B 27 -9.625 -2.727 2.075 1.00 0.00 C ATOM 725 OG1 THR B 27 -9.219 -1.801 1.082 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.955 -2.339 3.370 1.00 0.00 C ATOM 0 H THR B 27 -8.516 -4.719 -0.210 1.00 0.00 H new ATOM 0 HA THR B 27 -8.916 -4.703 2.510 1.00 0.00 H new ATOM 0 HB THR B 27 -10.706 -2.697 2.215 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.436 -0.891 1.375 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.220 -1.313 3.624 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.286 -3.007 4.165 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.874 -2.417 3.258 1.00 0.00 H new ATOM 734 N LYS B 28 -11.228 -4.243 0.186 1.00 0.00 N ATOM 735 CA LYS B 28 -12.452 -4.798 -0.377 1.00 0.00 C ATOM 736 C LYS B 28 -13.505 -5.022 0.709 1.00 0.00 C ATOM 737 O LYS B 28 -13.502 -6.052 1.382 1.00 0.00 O ATOM 738 CB LYS B 28 -12.150 -6.116 -1.093 1.00 0.00 C ATOM 739 CG LYS B 28 -12.102 -5.987 -2.605 1.00 0.00 C ATOM 740 CD LYS B 28 -13.464 -5.624 -3.176 1.00 0.00 C ATOM 741 CE LYS B 28 -13.675 -6.242 -4.547 1.00 0.00 C ATOM 742 NZ LYS B 28 -13.782 -7.726 -4.477 1.00 0.00 N ATOM 0 H LYS B 28 -10.936 -3.360 -0.232 1.00 0.00 H new ATOM 0 HA LYS B 28 -12.851 -4.082 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.194 -6.502 -0.739 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -12.910 -6.849 -0.823 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -11.374 -5.225 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.762 -6.926 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -14.247 -5.964 -2.498 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -13.553 -4.540 -3.247 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -14.581 -5.833 -4.994 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -12.846 -5.968 -5.200 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -14.295 -8.077 -5.311 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -12.829 -8.142 -4.457 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -14.296 -7.997 -3.615 1.00 0.00 H new ATOM 756 N PRO B 29 -14.424 -4.056 0.894 1.00 0.00 N ATOM 757 CA PRO B 29 -15.481 -4.159 1.904 1.00 0.00 C ATOM 758 C PRO B 29 -16.495 -5.248 1.568 1.00 0.00 C ATOM 759 O PRO B 29 -17.498 -4.992 0.902 1.00 0.00 O ATOM 760 CB PRO B 29 -16.147 -2.781 1.870 1.00 0.00 C ATOM 761 CG PRO B 29 -15.855 -2.250 0.510 1.00 0.00 C ATOM 762 CD PRO B 29 -14.504 -2.793 0.136 1.00 0.00 C ATOM 0 HA PRO B 29 -15.083 -4.428 2.882 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -17.221 -2.856 2.043 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -15.744 -2.128 2.644 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -16.615 -2.567 -0.204 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -15.852 -1.160 0.509 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -14.422 -2.962 -0.938 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -13.704 -2.106 0.413 1.00 0.00 H new