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 Set 1.1: A 19 TYR OH : rot 162:sc= -2.42! USER MOD Set 1.2: B 27 THR OG1 : rot -93:sc= 0.769 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 15 GLN : amide:sc= -1.59! C(o=-1.6!,f=-6.4!) USER MOD Single : A 5 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.25) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= 0.178 F(o=-2.3,f=0.18) USER MOD Single : A 21 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.032) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -3.51 X(o=-3.5,f=-3.1!) USER MOD Single : B 4 GLN : amide:sc= -2.54 K(o=-2.5,f=-6!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -0.0832 F(o=-0.85,f=-0.083) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -120:sc= -6.25! USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -3.971 3.995 2.735 1.00 0.00 N ATOM 30 CA VAL A 3 -3.568 4.354 1.373 1.00 0.00 C ATOM 31 C VAL A 3 -4.045 5.762 1.013 1.00 0.00 C ATOM 32 O VAL A 3 -4.553 5.996 -0.084 1.00 0.00 O ATOM 33 CB VAL A 3 -4.114 3.356 0.331 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.620 3.502 0.174 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.419 3.543 -1.007 1.00 0.00 C ATOM 0 HA VAL A 3 -2.479 4.321 1.351 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.906 2.348 0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.980 2.787 -0.566 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.106 3.309 1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.855 4.514 -0.155 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.819 2.829 -1.728 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.590 4.557 -1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.348 3.377 -0.887 1.00 0.00 H new ATOM 45 N GLU A 4 -3.890 6.691 1.943 1.00 0.00 N ATOM 46 CA GLU A 4 -4.316 8.067 1.722 1.00 0.00 C ATOM 47 C GLU A 4 -3.211 8.888 1.077 1.00 0.00 C ATOM 48 O GLU A 4 -3.478 9.755 0.250 1.00 0.00 O ATOM 49 CB GLU A 4 -4.725 8.710 3.047 1.00 0.00 C ATOM 50 CG GLU A 4 -3.724 8.464 4.164 1.00 0.00 C ATOM 51 CD GLU A 4 -3.876 9.437 5.316 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.892 10.660 5.061 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.976 8.978 6.473 1.00 0.00 O ATOM 0 H GLU A 4 -3.473 6.519 2.858 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.171 8.048 1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.842 9.784 2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.698 8.321 3.347 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.845 7.447 4.536 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.713 8.539 3.763 1.00 0.00 H new ATOM 60 N GLN A 5 -1.973 8.616 1.469 1.00 0.00 N ATOM 61 CA GLN A 5 -0.825 9.342 0.940 1.00 0.00 C ATOM 62 C GLN A 5 -0.412 8.835 -0.444 1.00 0.00 C ATOM 63 O GLN A 5 0.403 9.465 -1.119 1.00 0.00 O ATOM 64 CB GLN A 5 0.356 9.228 1.904 1.00 0.00 C ATOM 65 CG GLN A 5 1.144 10.519 2.053 1.00 0.00 C ATOM 66 CD GLN A 5 0.320 11.641 2.654 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.073 12.578 1.959 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.052 11.551 3.951 1.00 0.00 N ATOM 0 H GLN A 5 -1.738 7.897 2.153 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.119 10.386 0.837 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.013 8.922 2.883 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.025 8.442 1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.016 10.337 2.681 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.514 10.829 1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.398 10.757 4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.500 12.276 4.409 1.00 0.00 H new ATOM 77 N CYS A 6 -0.953 7.691 -0.855 1.00 0.00 N ATOM 78 CA CYS A 6 -0.606 7.104 -2.151 1.00 0.00 C ATOM 79 C CYS A 6 -1.203 7.881 -3.309 1.00 0.00 C ATOM 80 O CYS A 6 -0.508 8.665 -3.956 1.00 0.00 O ATOM 81 CB CYS A 6 -1.044 5.640 -2.204 1.00 0.00 C ATOM 82 SG CYS A 6 -0.172 4.573 -1.011 1.00 0.00 S ATOM 0 H CYS A 6 -1.630 7.153 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 6 0.478 7.157 -2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.116 5.583 -2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.878 5.256 -3.211 1.00 0.00 H new ATOM 87 N CYS A 7 -2.476 7.650 -3.599 1.00 0.00 N ATOM 88 CA CYS A 7 -3.118 8.330 -4.716 1.00 0.00 C ATOM 89 C CYS A 7 -3.462 9.792 -4.403 1.00 0.00 C ATOM 90 O CYS A 7 -4.393 10.355 -4.978 1.00 0.00 O ATOM 91 CB CYS A 7 -4.356 7.547 -5.160 1.00 0.00 C ATOM 92 SG CYS A 7 -5.239 8.264 -6.588 1.00 0.00 S ATOM 0 H CYS A 7 -3.078 7.007 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.403 8.361 -5.538 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.056 6.529 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.047 7.479 -4.320 1.00 0.00 H new ATOM 97 N THR A 8 -2.693 10.420 -3.514 1.00 0.00 N ATOM 98 CA THR A 8 -2.912 11.815 -3.171 1.00 0.00 C ATOM 99 C THR A 8 -1.651 12.637 -3.443 1.00 0.00 C ATOM 100 O THR A 8 -1.725 13.748 -3.969 1.00 0.00 O ATOM 101 CB THR A 8 -3.291 11.940 -1.702 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.834 13.221 -1.427 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.111 11.731 -0.789 1.00 0.00 C ATOM 0 H THR A 8 -1.915 9.981 -3.022 1.00 0.00 H new ATOM 0 HA THR A 8 -3.725 12.196 -3.788 1.00 0.00 H new ATOM 0 HB THR A 8 -4.031 11.162 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.072 13.279 -0.478 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.431 11.830 0.248 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.700 10.734 -0.948 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.347 12.477 -1.005 1.00 0.00 H new ATOM 111 N SER A 9 -0.492 12.090 -3.065 1.00 0.00 N ATOM 112 CA SER A 9 0.774 12.790 -3.258 1.00 0.00 C ATOM 113 C SER A 9 1.983 11.849 -3.225 1.00 0.00 C ATOM 114 O SER A 9 2.527 11.497 -4.268 1.00 0.00 O ATOM 115 CB SER A 9 0.940 13.877 -2.195 1.00 0.00 C ATOM 116 OG SER A 9 2.218 14.483 -2.279 1.00 0.00 O ATOM 0 H SER A 9 -0.407 11.172 -2.628 1.00 0.00 H new ATOM 0 HA SER A 9 0.739 13.238 -4.251 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.166 14.634 -2.321 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.804 13.444 -1.204 1.00 0.00 H new ATOM 0 HG SER A 9 2.298 15.175 -1.590 1.00 0.00 H new ATOM 122 N ILE A 10 2.431 11.486 -2.023 1.00 0.00 N ATOM 123 CA ILE A 10 3.615 10.636 -1.876 1.00 0.00 C ATOM 124 C ILE A 10 3.479 9.642 -0.708 1.00 0.00 C ATOM 125 O ILE A 10 3.462 10.039 0.456 1.00 0.00 O ATOM 126 CB ILE A 10 4.863 11.541 -1.682 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.071 12.403 -2.928 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.123 10.738 -1.395 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.353 11.591 -4.173 1.00 0.00 C ATOM 0 H ILE A 10 1.997 11.764 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 10 3.723 10.038 -2.781 1.00 0.00 H new ATOM 0 HB ILE A 10 4.677 12.173 -0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.183 13.013 -3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.900 13.089 -2.753 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.966 11.417 -1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.984 10.157 -0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.323 10.064 -2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.491 12.262 -5.021 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.258 11.001 -4.026 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.514 10.924 -4.370 1.00 0.00 H new ATOM 141 N CYS A 11 3.387 8.341 -1.035 1.00 0.00 N ATOM 142 CA CYS A 11 3.257 7.287 -0.018 1.00 0.00 C ATOM 143 C CYS A 11 4.349 6.224 -0.162 1.00 0.00 C ATOM 144 O CYS A 11 4.903 6.030 -1.242 1.00 0.00 O ATOM 145 CB CYS A 11 1.873 6.633 -0.096 1.00 0.00 C ATOM 146 SG CYS A 11 1.769 5.154 -1.165 1.00 0.00 S ATOM 0 H CYS A 11 3.400 7.996 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 11 3.375 7.759 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.563 6.356 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.159 7.373 -0.457 1.00 0.00 H new ATOM 151 N SER A 12 4.650 5.537 0.939 1.00 0.00 N ATOM 152 CA SER A 12 5.682 4.501 0.946 1.00 0.00 C ATOM 153 C SER A 12 5.183 3.164 0.395 1.00 0.00 C ATOM 154 O SER A 12 4.077 2.705 0.708 1.00 0.00 O ATOM 155 CB SER A 12 6.217 4.303 2.365 1.00 0.00 C ATOM 156 OG SER A 12 6.275 5.533 3.067 1.00 0.00 O ATOM 0 H SER A 12 4.193 5.680 1.840 1.00 0.00 H new ATOM 0 HA SER A 12 6.480 4.846 0.288 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.577 3.604 2.903 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.211 3.858 2.323 1.00 0.00 H new ATOM 0 HG SER A 12 6.619 5.378 3.971 1.00 0.00 H new ATOM 162 N LEU A 13 6.027 2.528 -0.413 1.00 0.00 N ATOM 163 CA LEU A 13 5.702 1.236 -0.996 1.00 0.00 C ATOM 164 C LEU A 13 5.469 0.204 0.103 1.00 0.00 C ATOM 165 O LEU A 13 4.705 -0.745 -0.073 1.00 0.00 O ATOM 166 CB LEU A 13 6.828 0.771 -1.923 1.00 0.00 C ATOM 167 CG LEU A 13 6.708 1.229 -3.381 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.685 0.384 -4.121 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.335 2.703 -3.459 1.00 0.00 C ATOM 0 H LEU A 13 6.943 2.890 -0.678 1.00 0.00 H new ATOM 0 HA LEU A 13 4.788 1.340 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.777 1.130 -1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.866 -0.318 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 13 7.679 1.098 -3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.612 0.723 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.994 -0.661 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.713 0.483 -3.638 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.256 3.004 -4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.378 2.863 -2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.103 3.299 -2.967 1.00 0.00 H new ATOM 181 N TYR A 14 6.122 0.406 1.248 1.00 0.00 N ATOM 182 CA TYR A 14 5.971 -0.499 2.383 1.00 0.00 C ATOM 183 C TYR A 14 4.504 -0.578 2.783 1.00 0.00 C ATOM 184 O TYR A 14 4.010 -1.633 3.184 1.00 0.00 O ATOM 185 CB TYR A 14 6.816 -0.020 3.567 1.00 0.00 C ATOM 186 CG TYR A 14 6.665 -0.871 4.809 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.515 -0.802 5.586 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.673 -1.741 5.206 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.374 -1.575 6.723 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.538 -2.519 6.341 1.00 0.00 C ATOM 191 CZ TYR A 14 6.388 -2.431 7.096 1.00 0.00 C ATOM 192 OH TYR A 14 6.250 -3.202 8.228 1.00 0.00 O ATOM 0 H TYR A 14 6.758 1.186 1.412 1.00 0.00 H new ATOM 0 HA TYR A 14 6.318 -1.491 2.092 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.865 -0.008 3.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.541 1.007 3.806 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.718 -0.133 5.297 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.577 -1.811 4.619 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.474 -1.509 7.316 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.330 -3.192 6.635 1.00 0.00 H new ATOM 0 HH TYR A 14 7.053 -3.751 8.350 1.00 0.00 H new ATOM 202 N GLN A 15 3.813 0.549 2.650 1.00 0.00 N ATOM 203 CA GLN A 15 2.396 0.624 2.973 1.00 0.00 C ATOM 204 C GLN A 15 1.607 -0.301 2.061 1.00 0.00 C ATOM 205 O GLN A 15 0.637 -0.929 2.483 1.00 0.00 O ATOM 206 CB GLN A 15 1.903 2.063 2.826 1.00 0.00 C ATOM 207 CG GLN A 15 2.627 3.046 3.731 1.00 0.00 C ATOM 208 CD GLN A 15 2.408 4.487 3.317 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.703 4.764 2.349 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.015 5.413 4.050 1.00 0.00 N ATOM 0 H GLN A 15 4.215 1.426 2.319 1.00 0.00 H new ATOM 0 HA GLN A 15 2.248 0.308 4.005 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.026 2.377 1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.836 2.097 3.045 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.285 2.910 4.757 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.695 2.827 3.720 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.591 5.137 4.845 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.905 6.400 3.818 1.00 0.00 H new ATOM 219 N LEU A 16 2.036 -0.389 0.807 1.00 0.00 N ATOM 220 CA LEU A 16 1.369 -1.254 -0.162 1.00 0.00 C ATOM 221 C LEU A 16 1.509 -2.721 0.231 1.00 0.00 C ATOM 222 O LEU A 16 0.562 -3.497 0.113 1.00 0.00 O ATOM 223 CB LEU A 16 1.946 -1.037 -1.561 1.00 0.00 C ATOM 224 CG LEU A 16 1.541 0.275 -2.226 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.058 0.290 -2.520 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.892 1.444 -1.344 1.00 0.00 C ATOM 0 H LEU A 16 2.837 0.124 0.438 1.00 0.00 H new ATOM 0 HA LEU A 16 0.311 -0.994 -0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.034 -1.076 -1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.633 -1.863 -2.200 1.00 0.00 H new ATOM 0 HG LEU A 16 2.088 0.359 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.209 1.234 -2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.189 -0.534 -3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.499 0.181 -1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.596 2.371 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.367 1.353 -0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.967 1.455 -1.165 1.00 0.00 H new ATOM 238 N GLU A 17 2.700 -3.096 0.690 1.00 0.00 N ATOM 239 CA GLU A 17 2.968 -4.475 1.091 1.00 0.00 C ATOM 240 C GLU A 17 1.910 -4.979 2.067 1.00 0.00 C ATOM 241 O GLU A 17 1.642 -6.178 2.139 1.00 0.00 O ATOM 242 CB GLU A 17 4.356 -4.581 1.724 1.00 0.00 C ATOM 243 CG GLU A 17 4.811 -6.013 1.956 1.00 0.00 C ATOM 244 CD GLU A 17 4.929 -6.357 3.427 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.907 -6.276 4.141 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.044 -6.705 3.868 1.00 0.00 O ATOM 0 H GLU A 17 3.495 -2.465 0.794 1.00 0.00 H new ATOM 0 HA GLU A 17 2.933 -5.099 0.198 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.079 -4.079 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.353 -4.051 2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.105 -6.696 1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.776 -6.166 1.472 1.00 0.00 H new ATOM 253 N ASN A 18 1.302 -4.057 2.808 1.00 0.00 N ATOM 254 CA ASN A 18 0.264 -4.421 3.764 1.00 0.00 C ATOM 255 C ASN A 18 -0.996 -4.849 3.018 1.00 0.00 C ATOM 256 O ASN A 18 -1.756 -5.696 3.487 1.00 0.00 O ATOM 257 CB ASN A 18 -0.022 -3.251 4.721 1.00 0.00 C ATOM 258 CG ASN A 18 -1.315 -2.512 4.414 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.443 -3.127 4.752 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -1.300 -1.402 3.885 1.00 0.00 N flip ATOM 0 H ASN A 18 1.509 -3.059 2.765 1.00 0.00 H new ATOM 0 HA ASN A 18 0.609 -5.261 4.366 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.064 -3.630 5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.808 -2.546 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.411 -0.965 3.641 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.176 -0.918 3.690 1.00 0.00 H new ATOM 267 N TYR A 19 -1.199 -4.254 1.849 1.00 0.00 N ATOM 268 CA TYR A 19 -2.351 -4.562 1.017 1.00 0.00 C ATOM 269 C TYR A 19 -2.197 -5.932 0.355 1.00 0.00 C ATOM 270 O TYR A 19 -3.186 -6.582 0.015 1.00 0.00 O ATOM 271 CB TYR A 19 -2.519 -3.478 -0.049 1.00 0.00 C ATOM 272 CG TYR A 19 -3.168 -2.218 0.473 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.547 -2.131 0.573 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.408 -1.121 0.872 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.158 -0.992 1.053 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.013 0.024 1.356 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.391 0.081 1.443 1.00 0.00 C ATOM 278 OH TYR A 19 -5.006 1.216 1.920 1.00 0.00 O ATOM 0 H TYR A 19 -0.574 -3.550 1.455 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.239 -4.590 1.649 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.541 -3.230 -0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.119 -3.874 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.155 -2.971 0.269 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.331 -1.166 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.235 -0.943 1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.413 0.868 1.664 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.355 1.759 2.412 1.00 0.00 H new ATOM 288 N CYS A 20 -0.950 -6.363 0.179 1.00 0.00 N ATOM 289 CA CYS A 20 -0.661 -7.656 -0.439 1.00 0.00 C ATOM 290 C CYS A 20 -1.319 -8.794 0.342 1.00 0.00 C ATOM 291 O CYS A 20 -1.653 -8.639 1.517 1.00 0.00 O ATOM 292 CB CYS A 20 0.860 -7.865 -0.514 1.00 0.00 C ATOM 293 SG CYS A 20 1.385 -9.563 -0.928 1.00 0.00 S ATOM 0 H CYS A 20 -0.122 -5.835 0.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.073 -7.661 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.269 -7.182 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.297 -7.589 0.446 1.00 0.00 H new ATOM 298 N ASN A 21 -1.501 -9.937 -0.322 1.00 0.00 N ATOM 299 CA ASN A 21 -2.116 -11.110 0.300 1.00 0.00 C ATOM 300 C ASN A 21 -3.634 -10.980 0.333 1.00 0.00 C ATOM 301 O ASN A 21 -4.194 -9.991 -0.141 1.00 0.00 O ATOM 302 CB ASN A 21 -1.579 -11.323 1.719 1.00 0.00 C ATOM 303 CG ASN A 21 -1.705 -12.765 2.174 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.277 -13.048 3.228 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.169 -13.684 1.381 1.00 0.00 N ATOM 0 H ASN A 21 -1.229 -10.075 -1.295 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.855 -11.977 -0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.532 -11.023 1.757 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.121 -10.678 2.410 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.221 -14.670 1.635 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.705 -13.404 0.517 1.00 0.00 H new ATOM 313 N PHE B 1 9.892 1.217 -6.782 1.00 0.00 N ATOM 314 CA PHE B 1 9.385 2.445 -7.383 1.00 0.00 C ATOM 315 C PHE B 1 10.470 3.490 -7.618 1.00 0.00 C ATOM 316 O PHE B 1 11.657 3.243 -7.409 1.00 0.00 O ATOM 317 CB PHE B 1 8.291 3.039 -6.497 1.00 0.00 C ATOM 318 CG PHE B 1 6.950 3.071 -7.157 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.168 1.931 -7.216 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.471 4.241 -7.721 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.932 1.956 -7.825 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.234 4.274 -8.332 1.00 0.00 C ATOM 323 CZ PHE B 1 4.464 3.127 -8.383 1.00 0.00 C ATOM 0 H1 PHE B 1 9.108 0.547 -6.647 1.00 0.00 H new ATOM 0 H2 PHE B 1 10.606 0.793 -7.408 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.324 1.434 -5.861 1.00 0.00 H new ATOM 0 HA PHE B 1 8.985 2.174 -8.360 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.222 2.458 -5.577 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.573 4.053 -6.213 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.530 1.012 -6.780 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.072 5.138 -7.682 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.331 1.060 -7.865 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.869 5.192 -8.768 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.495 3.148 -8.860 1.00 0.00 H new ATOM 333 N VAL B 2 10.023 4.664 -8.059 1.00 0.00 N ATOM 334 CA VAL B 2 10.907 5.789 -8.341 1.00 0.00 C ATOM 335 C VAL B 2 10.958 6.729 -7.141 1.00 0.00 C ATOM 336 O VAL B 2 12.030 7.152 -6.706 1.00 0.00 O ATOM 337 CB VAL B 2 10.438 6.561 -9.610 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.552 5.680 -10.473 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.694 7.846 -9.262 1.00 0.00 C ATOM 0 H VAL B 2 9.037 4.861 -8.230 1.00 0.00 H new ATOM 0 HA VAL B 2 11.907 5.399 -8.530 1.00 0.00 H new ATOM 0 HB VAL B 2 11.337 6.833 -10.164 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.234 6.236 -11.355 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.109 4.796 -10.783 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.676 5.374 -9.901 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.387 8.349 -10.179 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.812 7.606 -8.667 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.350 8.503 -8.690 1.00 0.00 H new ATOM 349 N ASN B 3 9.782 7.034 -6.609 1.00 0.00 N ATOM 350 CA ASN B 3 9.657 7.905 -5.453 1.00 0.00 C ATOM 351 C ASN B 3 8.506 7.454 -4.576 1.00 0.00 C ATOM 352 O ASN B 3 8.714 6.771 -3.573 1.00 0.00 O ATOM 353 CB ASN B 3 9.449 9.364 -5.871 1.00 0.00 C ATOM 354 CG ASN B 3 10.613 9.913 -6.674 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.424 10.515 -7.731 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.828 9.707 -6.175 1.00 0.00 N ATOM 0 H ASN B 3 8.893 6.685 -6.966 1.00 0.00 H new ATOM 0 HA ASN B 3 10.588 7.841 -4.889 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.536 9.442 -6.462 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.306 9.976 -4.981 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.649 10.053 -6.672 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.939 9.203 -5.295 1.00 0.00 H new ATOM 363 N GLN B 4 7.291 7.846 -4.939 1.00 0.00 N ATOM 364 CA GLN B 4 6.136 7.472 -4.138 1.00 0.00 C ATOM 365 C GLN B 4 4.791 7.599 -4.862 1.00 0.00 C ATOM 366 O GLN B 4 3.772 7.154 -4.334 1.00 0.00 O ATOM 367 CB GLN B 4 6.133 8.311 -2.878 1.00 0.00 C ATOM 368 CG GLN B 4 6.849 7.656 -1.709 1.00 0.00 C ATOM 369 CD GLN B 4 8.187 8.300 -1.402 1.00 0.00 C ATOM 370 OE1 GLN B 4 8.671 9.144 -2.157 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.795 7.900 -0.291 1.00 0.00 N ATOM 0 H GLN B 4 7.083 8.410 -5.763 1.00 0.00 H new ATOM 0 HA GLN B 4 6.237 6.411 -3.912 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.604 9.271 -3.090 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.102 8.518 -2.592 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.214 7.709 -0.825 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.002 6.599 -1.929 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.357 7.198 0.305 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.700 8.295 -0.034 1.00 0.00 H new ATOM 380 N HIS B 5 4.761 8.202 -6.053 1.00 0.00 N ATOM 381 CA HIS B 5 3.500 8.347 -6.783 1.00 0.00 C ATOM 382 C HIS B 5 2.799 6.998 -6.861 1.00 0.00 C ATOM 383 O HIS B 5 3.198 6.130 -7.636 1.00 0.00 O ATOM 384 CB HIS B 5 3.750 8.902 -8.184 1.00 0.00 C ATOM 385 CG HIS B 5 3.313 10.325 -8.337 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.016 11.264 -7.407 1.00 0.00 N flip ATOM 387 CD2 HIS B 5 3.133 10.930 -9.562 1.00 0.00 C flip ATOM 388 CE1 HIS B 5 2.663 12.408 -8.083 1.00 0.00 C flip ATOM 389 NE2 HIS B 5 2.744 12.178 -9.382 1.00 0.00 N flip ATOM 0 H HIS B 5 5.578 8.591 -6.525 1.00 0.00 H new ATOM 0 HA HIS B 5 2.861 9.051 -6.251 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.813 8.828 -8.414 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.223 8.286 -8.912 1.00 0.00 H new ATOM 0 HD1 HIS B 5 3.048 11.145 -6.395 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.286 10.456 -10.520 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.368 13.342 -7.627 1.00 0.00 H new ATOM 398 N LEU B 6 1.780 6.809 -6.025 1.00 0.00 N ATOM 399 CA LEU B 6 1.071 5.541 -5.977 1.00 0.00 C ATOM 400 C LEU B 6 -0.436 5.714 -6.133 1.00 0.00 C ATOM 401 O LEU B 6 -1.129 6.088 -5.192 1.00 0.00 O ATOM 402 CB LEU B 6 1.392 4.850 -4.649 1.00 0.00 C ATOM 403 CG LEU B 6 2.554 3.855 -4.695 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.068 2.508 -5.172 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.667 4.349 -5.602 1.00 0.00 C ATOM 0 H LEU B 6 1.432 7.516 -5.377 1.00 0.00 H new ATOM 0 HA LEU B 6 1.404 4.929 -6.815 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.619 5.614 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.500 4.326 -4.306 1.00 0.00 H new ATOM 0 HG LEU B 6 2.952 3.760 -3.685 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.904 1.809 -5.200 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.305 2.134 -4.489 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.644 2.607 -6.171 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.478 3.620 -5.613 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.282 4.479 -6.613 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.042 5.303 -5.231 1.00 0.00 H new ATOM 417 N CYS B 7 -0.937 5.422 -7.324 1.00 0.00 N ATOM 418 CA CYS B 7 -2.364 5.530 -7.598 1.00 0.00 C ATOM 419 C CYS B 7 -2.748 4.709 -8.829 1.00 0.00 C ATOM 420 O CYS B 7 -1.935 4.512 -9.731 1.00 0.00 O ATOM 421 CB CYS B 7 -2.749 6.993 -7.787 1.00 0.00 C ATOM 422 SG CYS B 7 -4.506 7.256 -8.192 1.00 0.00 S ATOM 0 H CYS B 7 -0.377 5.108 -8.117 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.911 5.129 -6.745 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.512 7.540 -6.875 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.137 7.419 -8.582 1.00 0.00 H new ATOM 438 N SER B 9 -3.352 2.025 -11.641 1.00 0.00 N ATOM 439 CA SER B 9 -2.434 0.984 -12.121 1.00 0.00 C ATOM 440 C SER B 9 -1.029 1.100 -11.506 1.00 0.00 C ATOM 441 O SER B 9 -0.215 0.188 -11.638 1.00 0.00 O ATOM 442 CB SER B 9 -2.331 1.048 -13.646 1.00 0.00 C ATOM 443 OG SER B 9 -1.665 2.226 -14.064 1.00 0.00 O ATOM 0 HA SER B 9 -2.847 0.025 -11.807 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.795 0.173 -14.014 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.329 1.017 -14.082 1.00 0.00 H new ATOM 0 HG SER B 9 -1.611 2.242 -15.042 1.00 0.00 H new ATOM 449 N ASP B 10 -0.765 2.205 -10.814 1.00 0.00 N ATOM 450 CA ASP B 10 0.524 2.424 -10.150 1.00 0.00 C ATOM 451 C ASP B 10 0.427 1.908 -8.736 1.00 0.00 C ATOM 452 O ASP B 10 1.176 1.024 -8.317 1.00 0.00 O ATOM 453 CB ASP B 10 0.907 3.902 -10.127 1.00 0.00 C ATOM 454 CG ASP B 10 0.831 4.544 -11.498 1.00 0.00 C ATOM 455 OD1 ASP B 10 1.374 3.960 -12.459 1.00 0.00 O ATOM 456 OD2 ASP B 10 0.227 5.632 -11.611 1.00 0.00 O ATOM 0 H ASP B 10 -1.430 2.970 -10.696 1.00 0.00 H new ATOM 0 HA ASP B 10 1.296 1.893 -10.707 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.246 4.434 -9.443 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.920 4.005 -9.737 1.00 0.00 H new ATOM 461 N LEU B 11 -0.569 2.432 -8.027 1.00 0.00 N ATOM 462 CA LEU B 11 -0.859 1.999 -6.679 1.00 0.00 C ATOM 463 C LEU B 11 -1.164 0.518 -6.769 1.00 0.00 C ATOM 464 O LEU B 11 -0.937 -0.258 -5.841 1.00 0.00 O ATOM 465 CB LEU B 11 -2.027 2.833 -6.112 1.00 0.00 C ATOM 466 CG LEU B 11 -2.922 2.178 -5.057 1.00 0.00 C ATOM 467 CD1 LEU B 11 -4.009 1.364 -5.717 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.120 1.317 -4.109 1.00 0.00 C ATOM 0 H LEU B 11 -1.189 3.163 -8.375 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.026 2.150 -5.992 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.611 3.743 -5.680 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.659 3.136 -6.947 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.384 2.974 -4.474 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.636 0.906 -4.952 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.619 2.013 -6.345 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.558 0.585 -6.331 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.787 0.867 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.616 0.530 -4.670 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.378 1.931 -3.599 1.00 0.00 H new ATOM 480 N VAL B 12 -1.600 0.139 -7.962 1.00 0.00 N ATOM 481 CA VAL B 12 -1.862 -1.229 -8.297 1.00 0.00 C ATOM 482 C VAL B 12 -0.535 -1.903 -8.573 1.00 0.00 C ATOM 483 O VAL B 12 -0.232 -2.966 -8.033 1.00 0.00 O ATOM 484 CB VAL B 12 -2.723 -1.308 -9.561 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.897 -2.733 -10.018 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.057 -0.653 -9.330 1.00 0.00 C ATOM 0 H VAL B 12 -1.780 0.791 -8.725 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.389 -1.715 -7.476 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.206 -0.769 -10.355 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.513 -2.754 -10.917 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.921 -3.167 -10.236 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.383 -3.311 -9.232 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.656 -0.718 -10.238 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.575 -1.160 -8.516 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.908 0.394 -9.068 1.00 0.00 H new ATOM 496 N GLU B 13 0.266 -1.238 -9.411 1.00 0.00 N ATOM 497 CA GLU B 13 1.589 -1.727 -9.759 1.00 0.00 C ATOM 498 C GLU B 13 2.284 -2.179 -8.494 1.00 0.00 C ATOM 499 O GLU B 13 2.608 -3.347 -8.352 1.00 0.00 O ATOM 500 CB GLU B 13 2.410 -0.639 -10.458 1.00 0.00 C ATOM 501 CG GLU B 13 3.159 -1.130 -11.689 1.00 0.00 C ATOM 502 CD GLU B 13 2.260 -1.858 -12.669 1.00 0.00 C ATOM 503 OE1 GLU B 13 1.580 -1.179 -13.468 1.00 0.00 O ATOM 504 OE2 GLU B 13 2.236 -3.106 -12.638 1.00 0.00 O ATOM 0 H GLU B 13 0.013 -0.357 -9.859 1.00 0.00 H new ATOM 0 HA GLU B 13 1.494 -2.563 -10.452 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.745 0.174 -10.749 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.127 -0.226 -9.749 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.623 -0.280 -12.190 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.964 -1.795 -11.378 1.00 0.00 H new ATOM 511 N ALA B 14 2.457 -1.259 -7.549 1.00 0.00 N ATOM 512 CA ALA B 14 3.061 -1.609 -6.273 1.00 0.00 C ATOM 513 C ALA B 14 2.351 -2.834 -5.722 1.00 0.00 C ATOM 514 O ALA B 14 2.924 -3.906 -5.651 1.00 0.00 O ATOM 515 CB ALA B 14 2.982 -0.446 -5.306 1.00 0.00 C ATOM 0 H ALA B 14 2.191 -0.279 -7.643 1.00 0.00 H new ATOM 0 HA ALA B 14 4.118 -1.838 -6.413 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.439 -0.729 -4.358 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.512 0.410 -5.723 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.938 -0.181 -5.140 1.00 0.00 H new ATOM 521 N LEU B 15 1.081 -2.687 -5.376 1.00 0.00 N ATOM 522 CA LEU B 15 0.300 -3.822 -4.880 1.00 0.00 C ATOM 523 C LEU B 15 0.696 -5.099 -5.623 1.00 0.00 C ATOM 524 O LEU B 15 0.758 -6.178 -5.041 1.00 0.00 O ATOM 525 CB LEU B 15 -1.186 -3.572 -5.115 1.00 0.00 C ATOM 526 CG LEU B 15 -1.986 -3.290 -3.860 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.943 -4.472 -2.924 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.449 -2.070 -3.178 1.00 0.00 C ATOM 0 H LEU B 15 0.569 -1.806 -5.427 1.00 0.00 H new ATOM 0 HA LEU B 15 0.498 -3.935 -3.814 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.295 -2.728 -5.797 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.613 -4.442 -5.614 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.024 -3.114 -4.141 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.524 -4.249 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.364 -5.346 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.910 -4.677 -2.644 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.029 -1.872 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.405 -2.233 -2.910 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.522 -1.215 -3.851 1.00 0.00 H new ATOM 540 N TYR B 16 0.980 -4.951 -6.912 1.00 0.00 N ATOM 541 CA TYR B 16 1.396 -6.074 -7.745 1.00 0.00 C ATOM 542 C TYR B 16 2.890 -6.357 -7.584 1.00 0.00 C ATOM 543 O TYR B 16 3.316 -7.508 -7.470 1.00 0.00 O ATOM 544 CB TYR B 16 1.092 -5.761 -9.205 1.00 0.00 C ATOM 545 CG TYR B 16 -0.289 -6.165 -9.616 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.752 -7.443 -9.360 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.131 -5.264 -10.245 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.029 -7.819 -9.722 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.410 -5.627 -10.613 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.856 -6.908 -10.349 1.00 0.00 C ATOM 551 OH TYR B 16 -4.131 -7.277 -10.713 1.00 0.00 O ATOM 0 H TYR B 16 0.929 -4.060 -7.405 1.00 0.00 H new ATOM 0 HA TYR B 16 0.844 -6.959 -7.429 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.217 -4.692 -9.375 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.817 -6.271 -9.839 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.105 -8.156 -8.870 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.782 -4.263 -10.450 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.380 -8.820 -9.516 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.058 -4.916 -11.104 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.581 -6.519 -11.142 1.00 0.00 H new ATOM 561 N LEU B 17 3.667 -5.283 -7.577 1.00 0.00 N ATOM 562 CA LEU B 17 5.113 -5.344 -7.441 1.00 0.00 C ATOM 563 C LEU B 17 5.493 -5.534 -5.982 1.00 0.00 C ATOM 564 O LEU B 17 6.176 -6.488 -5.610 1.00 0.00 O ATOM 565 CB LEU B 17 5.710 -4.032 -7.950 1.00 0.00 C ATOM 566 CG LEU B 17 5.810 -3.868 -9.471 1.00 0.00 C ATOM 567 CD1 LEU B 17 4.476 -4.151 -10.145 1.00 0.00 C ATOM 568 CD2 LEU B 17 6.272 -2.459 -9.807 1.00 0.00 C ATOM 0 H LEU B 17 3.305 -4.334 -7.667 1.00 0.00 H new ATOM 0 HA LEU B 17 5.497 -6.184 -8.019 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.111 -3.210 -7.557 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.710 -3.927 -7.529 1.00 0.00 H new ATOM 0 HG LEU B 17 6.537 -4.589 -9.844 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.579 -4.026 -11.223 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.167 -5.173 -9.926 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.724 -3.457 -9.770 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.342 -2.347 -10.889 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.556 -1.738 -9.413 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.250 -2.281 -9.360 1.00 0.00 H new ATOM 580 N VAL B 18 5.009 -4.610 -5.164 1.00 0.00 N ATOM 581 CA VAL B 18 5.230 -4.616 -3.737 1.00 0.00 C ATOM 582 C VAL B 18 4.893 -5.988 -3.158 1.00 0.00 C ATOM 583 O VAL B 18 5.720 -6.615 -2.496 1.00 0.00 O ATOM 584 CB VAL B 18 4.358 -3.507 -3.098 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.458 -4.037 -2.003 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.218 -2.366 -2.594 1.00 0.00 C ATOM 0 H VAL B 18 4.443 -3.825 -5.485 1.00 0.00 H new ATOM 0 HA VAL B 18 6.279 -4.416 -3.517 1.00 0.00 H new ATOM 0 HB VAL B 18 3.705 -3.125 -3.883 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.869 -3.219 -1.589 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.790 -4.793 -2.415 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.066 -4.481 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.582 -1.600 -2.150 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.915 -2.739 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.777 -1.936 -3.426 1.00 0.00 H new ATOM 596 N CYS B 19 3.675 -6.454 -3.431 1.00 0.00 N ATOM 597 CA CYS B 19 3.236 -7.760 -2.958 1.00 0.00 C ATOM 598 C CYS B 19 4.266 -8.827 -3.339 1.00 0.00 C ATOM 599 O CYS B 19 5.127 -9.181 -2.534 1.00 0.00 O ATOM 600 CB CYS B 19 1.854 -8.094 -3.535 1.00 0.00 C ATOM 601 SG CYS B 19 1.156 -9.667 -2.942 1.00 0.00 S ATOM 0 H CYS B 19 2.978 -5.946 -3.976 1.00 0.00 H new ATOM 0 HA CYS B 19 3.152 -7.739 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.165 -7.287 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.926 -8.128 -4.622 1.00 0.00 H new ATOM 606 N GLY B 20 4.186 -9.322 -4.571 1.00 0.00 N ATOM 607 CA GLY B 20 5.126 -10.320 -5.032 1.00 0.00 C ATOM 608 C GLY B 20 5.089 -11.570 -4.191 1.00 0.00 C ATOM 609 O GLY B 20 6.070 -12.310 -4.120 1.00 0.00 O ATOM 0 H GLY B 20 3.484 -9.047 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.903 -10.575 -6.068 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.133 -9.903 -5.016 1.00 0.00 H new ATOM 613 N GLU B 21 3.954 -11.809 -3.549 1.00 0.00 N ATOM 614 CA GLU B 21 3.803 -12.980 -2.711 1.00 0.00 C ATOM 615 C GLU B 21 2.966 -14.041 -3.412 1.00 0.00 C ATOM 616 O GLU B 21 3.242 -15.237 -3.307 1.00 0.00 O ATOM 617 CB GLU B 21 3.165 -12.606 -1.372 1.00 0.00 C ATOM 618 CG GLU B 21 4.106 -11.868 -0.434 1.00 0.00 C ATOM 619 CD GLU B 21 3.542 -11.725 0.967 1.00 0.00 C ATOM 620 OE1 GLU B 21 2.637 -12.508 1.326 1.00 0.00 O ATOM 621 OE2 GLU B 21 4.005 -10.830 1.705 1.00 0.00 O ATOM 0 H GLU B 21 3.131 -11.208 -3.595 1.00 0.00 H new ATOM 0 HA GLU B 21 4.795 -13.390 -2.522 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.289 -11.984 -1.558 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.814 -13.513 -0.881 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.056 -12.400 -0.386 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.315 -10.878 -0.840 1.00 0.00 H new ATOM 628 N ARG B 22 1.945 -13.588 -4.127 1.00 0.00 N ATOM 629 CA ARG B 22 1.052 -14.482 -4.856 1.00 0.00 C ATOM 630 C ARG B 22 -0.023 -13.683 -5.582 1.00 0.00 C ATOM 631 O ARG B 22 -0.430 -14.031 -6.691 1.00 0.00 O ATOM 632 CB ARG B 22 0.399 -15.484 -3.901 1.00 0.00 C ATOM 633 CG ARG B 22 -0.082 -16.752 -4.588 1.00 0.00 C ATOM 634 CD ARG B 22 -1.598 -16.781 -4.708 1.00 0.00 C ATOM 635 NE ARG B 22 -2.043 -17.586 -5.842 1.00 0.00 N ATOM 636 CZ ARG B 22 -3.278 -18.067 -5.971 1.00 0.00 C ATOM 637 NH1 ARG B 22 -4.192 -17.827 -5.038 1.00 0.00 N ATOM 638 NH2 ARG B 22 -3.600 -18.789 -7.036 1.00 0.00 N ATOM 0 H ARG B 22 1.713 -12.599 -4.219 1.00 0.00 H new ATOM 0 HA ARG B 22 1.642 -15.030 -5.591 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.114 -15.751 -3.123 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.446 -15.005 -3.407 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.364 -16.821 -5.580 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.256 -17.622 -4.026 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.027 -17.181 -3.789 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.972 -15.763 -4.817 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.368 -17.792 -6.579 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.950 -17.272 -4.217 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -5.136 -18.198 -5.142 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.902 -18.976 -7.756 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.546 -19.158 -7.135 1.00 0.00 H new ATOM 652 N GLY B 23 -0.477 -12.608 -4.947 1.00 0.00 N ATOM 653 CA GLY B 23 -1.499 -11.769 -5.539 1.00 0.00 C ATOM 654 C GLY B 23 -2.222 -10.927 -4.507 1.00 0.00 C ATOM 655 O GLY B 23 -2.360 -11.330 -3.351 1.00 0.00 O ATOM 0 H GLY B 23 -0.153 -12.303 -4.029 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.043 -11.116 -6.283 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.221 -12.395 -6.064 1.00 0.00 H new ATOM 659 N PHE B 24 -2.688 -9.756 -4.925 1.00 0.00 N ATOM 660 CA PHE B 24 -3.407 -8.857 -4.031 1.00 0.00 C ATOM 661 C PHE B 24 -4.811 -8.587 -4.558 1.00 0.00 C ATOM 662 O PHE B 24 -5.271 -9.214 -5.512 1.00 0.00 O ATOM 663 CB PHE B 24 -2.658 -7.518 -3.883 1.00 0.00 C ATOM 664 CG PHE B 24 -2.956 -6.543 -4.987 1.00 0.00 C ATOM 665 CD1 PHE B 24 -2.393 -6.708 -6.235 1.00 0.00 C ATOM 666 CD2 PHE B 24 -3.799 -5.463 -4.776 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.664 -5.818 -7.249 1.00 0.00 C ATOM 668 CE2 PHE B 24 -4.068 -4.566 -5.790 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.497 -4.747 -7.034 1.00 0.00 C ATOM 0 H PHE B 24 -2.581 -9.407 -5.877 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.472 -9.341 -3.057 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.923 -7.066 -2.927 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.585 -7.711 -3.858 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.733 -7.543 -6.418 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.251 -5.322 -3.805 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.218 -5.963 -8.222 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.723 -3.726 -5.611 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.704 -4.051 -7.833 1.00 0.00 H new ATOM 679 N PHE B 25 -5.461 -7.615 -3.940 1.00 0.00 N ATOM 680 CA PHE B 25 -6.791 -7.190 -4.331 1.00 0.00 C ATOM 681 C PHE B 25 -6.861 -5.675 -4.181 1.00 0.00 C ATOM 682 O PHE B 25 -6.375 -4.945 -5.032 1.00 0.00 O ATOM 683 CB PHE B 25 -7.859 -7.887 -3.481 1.00 0.00 C ATOM 684 CG PHE B 25 -8.021 -9.349 -3.795 1.00 0.00 C ATOM 685 CD1 PHE B 25 -8.914 -9.769 -4.768 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.283 -10.302 -3.112 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.067 -11.111 -5.055 1.00 0.00 C ATOM 688 CE2 PHE B 25 -7.432 -11.646 -3.394 1.00 0.00 C ATOM 689 CZ PHE B 25 -8.325 -12.052 -4.366 1.00 0.00 C ATOM 0 H PHE B 25 -5.077 -7.097 -3.149 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.987 -7.466 -5.367 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.601 -7.777 -2.428 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.815 -7.384 -3.630 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.497 -9.038 -5.308 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.583 -9.991 -2.351 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.765 -11.425 -5.817 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.850 -12.379 -2.855 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.443 -13.102 -4.587 1.00 0.00 H new ATOM 699 N TYR B 26 -7.430 -5.203 -3.086 1.00 0.00 N ATOM 700 CA TYR B 26 -7.488 -3.776 -2.827 1.00 0.00 C ATOM 701 C TYR B 26 -7.835 -3.475 -1.371 1.00 0.00 C ATOM 702 O TYR B 26 -7.744 -4.347 -0.508 1.00 0.00 O ATOM 703 CB TYR B 26 -8.428 -3.082 -3.800 1.00 0.00 C ATOM 704 CG TYR B 26 -7.677 -2.186 -4.755 1.00 0.00 C ATOM 705 CD1 TYR B 26 -7.298 -0.905 -4.377 1.00 0.00 C ATOM 706 CD2 TYR B 26 -7.335 -2.624 -6.029 1.00 0.00 C ATOM 707 CE1 TYR B 26 -6.605 -0.084 -5.240 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.647 -1.806 -6.899 1.00 0.00 C ATOM 709 CZ TYR B 26 -6.285 -0.539 -6.501 1.00 0.00 C ATOM 710 OH TYR B 26 -5.617 0.281 -7.374 1.00 0.00 O ATOM 0 H TYR B 26 -7.857 -5.784 -2.365 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.491 -3.368 -2.994 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -8.986 -3.830 -4.364 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -9.157 -2.492 -3.244 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.550 -0.546 -3.390 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.612 -3.620 -6.342 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.315 0.909 -4.930 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.393 -2.157 -7.888 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.161 0.416 -8.178 1.00 0.00 H new ATOM 720 N THR B 27 -8.244 -2.235 -1.108 1.00 0.00 N ATOM 721 CA THR B 27 -8.615 -1.819 0.239 1.00 0.00 C ATOM 722 C THR B 27 -10.029 -2.280 0.572 1.00 0.00 C ATOM 723 O THR B 27 -10.244 -3.020 1.533 1.00 0.00 O ATOM 724 CB THR B 27 -8.520 -0.297 0.366 1.00 0.00 C ATOM 725 OG1 THR B 27 -7.419 0.201 -0.372 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.368 0.178 1.795 1.00 0.00 C ATOM 0 H THR B 27 -8.326 -1.502 -1.812 1.00 0.00 H new ATOM 0 HA THR B 27 -7.923 -2.280 0.944 1.00 0.00 H new ATOM 0 HB THR B 27 -9.463 0.083 -0.027 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.636 0.266 0.213 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.307 1.266 1.812 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.229 -0.146 2.380 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.459 -0.244 2.224 1.00 0.00 H new ATOM 734 N LYS B 28 -10.986 -1.845 -0.237 1.00 0.00 N ATOM 735 CA LYS B 28 -12.385 -2.214 -0.045 1.00 0.00 C ATOM 736 C LYS B 28 -12.867 -1.844 1.360 1.00 0.00 C ATOM 737 O LYS B 28 -13.283 -2.708 2.133 1.00 0.00 O ATOM 738 CB LYS B 28 -12.568 -3.716 -0.296 1.00 0.00 C ATOM 739 CG LYS B 28 -13.549 -4.032 -1.413 1.00 0.00 C ATOM 740 CD LYS B 28 -12.828 -4.378 -2.708 1.00 0.00 C ATOM 741 CE LYS B 28 -11.987 -5.637 -2.559 1.00 0.00 C ATOM 742 NZ LYS B 28 -12.154 -6.556 -3.719 1.00 0.00 N ATOM 0 H LYS B 28 -10.819 -1.234 -1.036 1.00 0.00 H new ATOM 0 HA LYS B 28 -12.988 -1.656 -0.761 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.601 -4.156 -0.538 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -12.912 -4.190 0.623 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -14.184 -4.866 -1.115 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -14.203 -3.176 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -13.558 -4.519 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -12.189 -3.546 -3.004 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -10.937 -5.363 -2.461 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -12.268 -6.155 -1.642 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.565 -7.402 -3.580 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -13.152 -6.838 -3.797 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.862 -6.071 -4.591 1.00 0.00 H new ATOM 756 N PRO B 29 -12.819 -0.547 1.709 1.00 0.00 N ATOM 757 CA PRO B 29 -13.250 -0.065 3.019 1.00 0.00 C ATOM 758 C PRO B 29 -14.754 0.182 3.084 1.00 0.00 C ATOM 759 O PRO B 29 -15.284 1.025 2.361 1.00 0.00 O ATOM 760 CB PRO B 29 -12.488 1.247 3.154 1.00 0.00 C ATOM 761 CG PRO B 29 -12.389 1.765 1.759 1.00 0.00 C ATOM 762 CD PRO B 29 -12.336 0.556 0.855 1.00 0.00 C ATOM 0 HA PRO B 29 -13.052 -0.785 3.813 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -13.015 1.948 3.801 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -11.502 1.090 3.590 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -13.246 2.393 1.517 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -11.498 2.381 1.636 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -12.967 0.686 -0.024 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -11.324 0.370 0.496 1.00 0.00 H new