USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.227 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=-0.00639 K(o=-0.0064,f=-0.57) 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 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.946 K(o=0.95,f=-3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.0109 K(o=0.011,f=-1) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.119 7.378 -5.524 1.00 0.00 N ATOM 30 CA VAL A 3 -1.752 7.629 -6.939 1.00 0.00 C ATOM 31 C VAL A 3 -0.849 8.869 -7.047 1.00 0.00 C ATOM 32 O VAL A 3 0.094 8.860 -7.830 1.00 0.00 O ATOM 33 CB VAL A 3 -2.981 7.743 -7.875 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.591 8.028 -9.339 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.830 6.462 -7.858 1.00 0.00 C ATOM 0 HA VAL A 3 -1.195 6.757 -7.282 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.556 8.583 -7.486 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.492 8.098 -9.949 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.043 8.969 -9.393 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.962 7.220 -9.712 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.682 6.581 -8.527 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.224 5.619 -8.190 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.187 6.276 -6.845 1.00 0.00 H new ATOM 45 N GLU A 4 -1.055 9.891 -6.205 1.00 0.00 N ATOM 46 CA GLU A 4 -0.157 11.054 -6.112 1.00 0.00 C ATOM 47 C GLU A 4 1.267 10.660 -5.667 1.00 0.00 C ATOM 48 O GLU A 4 2.251 11.205 -6.169 1.00 0.00 O ATOM 49 CB GLU A 4 -0.763 12.115 -5.171 1.00 0.00 C ATOM 50 CG GLU A 4 -0.844 11.679 -3.695 1.00 0.00 C ATOM 51 CD GLU A 4 -1.595 12.697 -2.826 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.053 13.799 -2.571 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.718 12.374 -2.366 1.00 0.00 O ATOM 0 H GLU A 4 -1.850 9.936 -5.567 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.061 11.481 -7.110 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.167 13.025 -5.237 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.765 12.364 -5.520 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.343 10.712 -3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.164 11.544 -3.303 1.00 0.00 H new ATOM 60 N GLN A 5 1.394 9.675 -4.769 1.00 0.00 N ATOM 61 CA GLN A 5 2.681 9.209 -4.259 1.00 0.00 C ATOM 62 C GLN A 5 3.405 8.384 -5.319 1.00 0.00 C ATOM 63 O GLN A 5 4.593 8.589 -5.535 1.00 0.00 O ATOM 64 CB GLN A 5 2.464 8.404 -2.966 1.00 0.00 C ATOM 65 CG GLN A 5 3.789 8.025 -2.282 1.00 0.00 C ATOM 66 CD GLN A 5 3.564 7.083 -1.097 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.752 5.876 -1.185 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.133 7.584 0.044 1.00 0.00 N ATOM 0 H GLN A 5 0.596 9.177 -4.375 1.00 0.00 H new ATOM 0 HA GLN A 5 3.312 10.067 -4.025 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.856 8.988 -2.275 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.904 7.497 -3.195 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.449 7.548 -3.006 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.293 8.928 -1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.972 8.587 0.132 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.961 6.968 0.839 1.00 0.00 H new ATOM 77 N CYS A 6 2.704 7.486 -6.008 1.00 0.00 N ATOM 78 CA CYS A 6 3.296 6.659 -7.057 1.00 0.00 C ATOM 79 C CYS A 6 3.621 7.431 -8.343 1.00 0.00 C ATOM 80 O CYS A 6 4.622 7.144 -8.997 1.00 0.00 O ATOM 81 CB CYS A 6 2.345 5.492 -7.342 1.00 0.00 C ATOM 82 SG CYS A 6 2.191 4.270 -6.012 1.00 0.00 S ATOM 0 H CYS A 6 1.711 7.311 -5.855 1.00 0.00 H new ATOM 0 HA CYS A 6 4.258 6.296 -6.695 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.356 5.896 -7.557 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.684 4.982 -8.244 1.00 0.00 H new ATOM 87 N CYS A 7 2.784 8.400 -8.718 1.00 0.00 N ATOM 88 CA CYS A 7 2.830 9.050 -10.036 1.00 0.00 C ATOM 89 C CYS A 7 3.677 10.333 -10.039 1.00 0.00 C ATOM 90 O CYS A 7 4.490 10.529 -10.948 1.00 0.00 O ATOM 91 CB CYS A 7 1.392 9.333 -10.497 1.00 0.00 C ATOM 92 SG CYS A 7 1.203 9.794 -12.241 1.00 0.00 S ATOM 0 H CYS A 7 2.047 8.761 -8.112 1.00 0.00 H new ATOM 0 HA CYS A 7 3.320 8.372 -10.735 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.788 8.446 -10.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.984 10.135 -9.882 1.00 0.00 H new ATOM 97 N THR A 8 3.496 11.202 -9.031 1.00 0.00 N ATOM 98 CA THR A 8 4.182 12.505 -8.909 1.00 0.00 C ATOM 99 C THR A 8 5.477 12.383 -8.106 1.00 0.00 C ATOM 100 O THR A 8 6.480 12.996 -8.464 1.00 0.00 O ATOM 101 CB THR A 8 3.244 13.546 -8.280 1.00 0.00 C ATOM 102 OG1 THR A 8 2.020 13.543 -8.991 1.00 0.00 O ATOM 103 CG2 THR A 8 3.818 14.963 -8.354 1.00 0.00 C ATOM 0 H THR A 8 2.855 11.017 -8.260 1.00 0.00 H new ATOM 0 HA THR A 8 4.450 12.839 -9.911 1.00 0.00 H new ATOM 0 HB THR A 8 3.112 13.278 -7.232 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.412 14.203 -8.598 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.119 15.663 -7.897 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.768 14.999 -7.821 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.976 15.237 -9.397 1.00 0.00 H new ATOM 111 N SER A 9 5.474 11.563 -7.056 1.00 0.00 N ATOM 112 CA SER A 9 6.673 11.186 -6.289 1.00 0.00 C ATOM 113 C SER A 9 7.123 9.740 -6.618 1.00 0.00 C ATOM 114 O SER A 9 6.886 9.243 -7.725 1.00 0.00 O ATOM 115 CB SER A 9 6.382 11.425 -4.798 1.00 0.00 C ATOM 116 OG SER A 9 7.570 11.388 -4.016 1.00 0.00 O ATOM 0 H SER A 9 4.621 11.129 -6.702 1.00 0.00 H new ATOM 0 HA SER A 9 7.523 11.808 -6.571 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.894 12.392 -4.673 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.686 10.668 -4.437 1.00 0.00 H new ATOM 0 HG SER A 9 7.347 11.545 -3.075 1.00 0.00 H new ATOM 122 N ILE A 10 7.783 9.054 -5.678 1.00 0.00 N ATOM 123 CA ILE A 10 8.086 7.611 -5.710 1.00 0.00 C ATOM 124 C ILE A 10 7.247 6.871 -4.653 1.00 0.00 C ATOM 125 O ILE A 10 7.119 7.333 -3.514 1.00 0.00 O ATOM 126 CB ILE A 10 9.612 7.400 -5.508 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.325 7.780 -6.825 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.976 5.965 -5.078 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.845 7.593 -6.825 1.00 0.00 C ATOM 0 H ILE A 10 8.138 9.506 -4.835 1.00 0.00 H new ATOM 0 HA ILE A 10 7.818 7.192 -6.680 1.00 0.00 H new ATOM 0 HB ILE A 10 9.943 8.039 -4.689 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.902 7.183 -7.633 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.104 8.823 -7.050 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.056 5.885 -4.954 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.484 5.732 -4.133 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.645 5.261 -5.842 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.248 7.888 -7.794 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.288 8.212 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.083 6.546 -6.636 1.00 0.00 H new ATOM 141 N CYS A 11 6.750 5.681 -5.003 1.00 0.00 N ATOM 142 CA CYS A 11 6.158 4.712 -4.068 1.00 0.00 C ATOM 143 C CYS A 11 6.860 3.343 -4.168 1.00 0.00 C ATOM 144 O CYS A 11 7.867 3.201 -4.865 1.00 0.00 O ATOM 145 CB CYS A 11 4.642 4.639 -4.312 1.00 0.00 C ATOM 146 SG CYS A 11 4.105 3.640 -5.726 1.00 0.00 S ATOM 0 H CYS A 11 6.747 5.354 -5.969 1.00 0.00 H new ATOM 0 HA CYS A 11 6.311 5.043 -3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.169 4.243 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.268 5.654 -4.448 1.00 0.00 H new ATOM 151 N SER A 12 6.352 2.315 -3.492 1.00 0.00 N ATOM 152 CA SER A 12 6.928 0.964 -3.526 1.00 0.00 C ATOM 153 C SER A 12 5.857 -0.118 -3.358 1.00 0.00 C ATOM 154 O SER A 12 4.735 0.166 -2.938 1.00 0.00 O ATOM 155 CB SER A 12 8.005 0.830 -2.441 1.00 0.00 C ATOM 156 OG SER A 12 8.792 -0.330 -2.670 1.00 0.00 O ATOM 0 H SER A 12 5.525 2.392 -2.901 1.00 0.00 H new ATOM 0 HA SER A 12 7.382 0.817 -4.506 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.641 1.715 -2.439 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.536 0.772 -1.459 1.00 0.00 H new ATOM 0 HG SER A 12 9.477 -0.404 -1.973 1.00 0.00 H new ATOM 162 N LEU A 13 6.203 -1.376 -3.641 1.00 0.00 N ATOM 163 CA LEU A 13 5.296 -2.525 -3.571 1.00 0.00 C ATOM 164 C LEU A 13 4.724 -2.725 -2.162 1.00 0.00 C ATOM 165 O LEU A 13 3.560 -3.081 -2.009 1.00 0.00 O ATOM 166 CB LEU A 13 6.038 -3.782 -4.038 1.00 0.00 C ATOM 167 CG LEU A 13 6.671 -3.714 -5.452 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.167 -5.113 -5.842 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.716 -3.197 -6.537 1.00 0.00 C ATOM 0 H LEU A 13 7.147 -1.631 -3.933 1.00 0.00 H new ATOM 0 HA LEU A 13 4.448 -2.332 -4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.827 -4.002 -3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.342 -4.620 -4.014 1.00 0.00 H new ATOM 0 HG LEU A 13 7.490 -2.997 -5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.614 -5.077 -6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.912 -5.449 -5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.328 -5.808 -5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.232 -3.179 -7.497 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.850 -3.855 -6.603 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.387 -2.189 -6.282 1.00 0.00 H new ATOM 181 N TYR A 14 5.509 -2.410 -1.130 1.00 0.00 N ATOM 182 CA TYR A 14 5.053 -2.382 0.264 1.00 0.00 C ATOM 183 C TYR A 14 3.926 -1.357 0.525 1.00 0.00 C ATOM 184 O TYR A 14 3.064 -1.582 1.376 1.00 0.00 O ATOM 185 CB TYR A 14 6.267 -2.106 1.161 1.00 0.00 C ATOM 186 CG TYR A 14 5.949 -2.086 2.647 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.715 -3.295 3.331 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.854 -0.862 3.336 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.402 -3.285 4.702 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.533 -0.845 4.708 1.00 0.00 C ATOM 191 CZ TYR A 14 5.309 -2.057 5.398 1.00 0.00 C ATOM 192 OH TYR A 14 5.005 -2.031 6.725 1.00 0.00 O ATOM 0 H TYR A 14 6.493 -2.164 -1.239 1.00 0.00 H new ATOM 0 HA TYR A 14 4.614 -3.352 0.496 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.025 -2.867 0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.702 -1.147 0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.776 -4.234 2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.028 0.066 2.812 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.233 -4.215 5.224 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.458 0.096 5.233 1.00 0.00 H new ATOM 0 HH TYR A 14 4.985 -1.103 7.038 1.00 0.00 H new ATOM 202 N GLN A 15 3.898 -0.256 -0.235 1.00 0.00 N ATOM 203 CA GLN A 15 2.820 0.740 -0.174 1.00 0.00 C ATOM 204 C GLN A 15 1.601 0.264 -0.978 1.00 0.00 C ATOM 205 O GLN A 15 0.475 0.452 -0.528 1.00 0.00 O ATOM 206 CB GLN A 15 3.309 2.112 -0.676 1.00 0.00 C ATOM 207 CG GLN A 15 4.566 2.650 0.042 1.00 0.00 C ATOM 208 CD GLN A 15 4.377 2.921 1.543 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.281 2.954 2.090 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.452 3.113 2.279 1.00 0.00 N ATOM 0 H GLN A 15 4.626 -0.029 -0.913 1.00 0.00 H new ATOM 0 HA GLN A 15 2.519 0.854 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.519 2.040 -1.743 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.502 2.836 -0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.376 1.932 -0.085 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.879 3.574 -0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.376 3.090 1.848 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.361 3.284 3.280 1.00 0.00 H new ATOM 219 N LEU A 16 1.810 -0.420 -2.116 1.00 0.00 N ATOM 220 CA LEU A 16 0.726 -1.064 -2.873 1.00 0.00 C ATOM 221 C LEU A 16 0.033 -2.159 -2.045 1.00 0.00 C ATOM 222 O LEU A 16 -1.190 -2.283 -2.093 1.00 0.00 O ATOM 223 CB LEU A 16 1.266 -1.637 -4.200 1.00 0.00 C ATOM 224 CG LEU A 16 2.004 -0.650 -5.130 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.267 -1.330 -6.480 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.250 0.663 -5.354 1.00 0.00 C ATOM 0 H LEU A 16 2.732 -0.541 -2.535 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.022 -0.305 -3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.945 -2.457 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.429 -2.064 -4.752 1.00 0.00 H new ATOM 0 HG LEU A 16 2.939 -0.387 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.788 -0.637 -7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.881 -2.217 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.319 -1.619 -6.933 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.829 1.306 -6.017 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.281 0.453 -5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.103 1.166 -4.398 1.00 0.00 H new ATOM 238 N GLU A 17 0.792 -2.918 -1.249 1.00 0.00 N ATOM 239 CA GLU A 17 0.288 -3.989 -0.380 1.00 0.00 C ATOM 240 C GLU A 17 -0.703 -3.480 0.687 1.00 0.00 C ATOM 241 O GLU A 17 -1.662 -4.175 1.028 1.00 0.00 O ATOM 242 CB GLU A 17 1.481 -4.719 0.262 1.00 0.00 C ATOM 243 CG GLU A 17 1.070 -6.034 0.939 1.00 0.00 C ATOM 244 CD GLU A 17 2.289 -6.753 1.533 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.917 -7.577 0.826 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.619 -6.510 2.717 1.00 0.00 O ATOM 0 H GLU A 17 1.804 -2.802 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.279 -4.686 -0.996 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.230 -4.926 -0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.949 -4.066 0.998 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.344 -5.830 1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.579 -6.682 0.213 1.00 0.00 H new ATOM 253 N ASN A 18 -0.531 -2.243 1.170 1.00 0.00 N ATOM 254 CA ASN A 18 -1.444 -1.608 2.131 1.00 0.00 C ATOM 255 C ASN A 18 -2.874 -1.422 1.567 1.00 0.00 C ATOM 256 O ASN A 18 -3.841 -1.353 2.329 1.00 0.00 O ATOM 257 CB ASN A 18 -0.831 -0.266 2.567 1.00 0.00 C ATOM 258 CG ASN A 18 -1.649 0.424 3.655 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.619 0.039 4.819 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.404 1.456 3.317 1.00 0.00 N ATOM 0 H ASN A 18 0.253 -1.648 0.902 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.557 -2.266 2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.183 -0.434 2.931 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.754 0.393 1.702 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.962 1.933 4.025 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.428 1.775 2.348 1.00 0.00 H new ATOM 267 N TYR A 19 -3.016 -1.361 0.238 1.00 0.00 N ATOM 268 CA TYR A 19 -4.287 -1.193 -0.479 1.00 0.00 C ATOM 269 C TYR A 19 -4.932 -2.513 -0.956 1.00 0.00 C ATOM 270 O TYR A 19 -5.996 -2.486 -1.581 1.00 0.00 O ATOM 271 CB TYR A 19 -4.063 -0.201 -1.631 1.00 0.00 C ATOM 272 CG TYR A 19 -4.071 1.250 -1.182 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.933 1.816 -0.573 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.236 2.023 -1.341 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.964 3.150 -0.119 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.273 3.357 -0.896 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.134 3.928 -0.283 1.00 0.00 C ATOM 278 OH TYR A 19 -4.155 5.222 0.140 1.00 0.00 O ATOM 0 H TYR A 19 -2.218 -1.430 -0.393 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.018 -0.794 0.224 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.109 -0.421 -2.111 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.839 -0.346 -2.383 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.036 1.227 -0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.108 1.589 -1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.093 3.579 0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.170 3.944 -1.022 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.033 5.614 -0.049 1.00 0.00 H new ATOM 288 N CYS A 20 -4.332 -3.673 -0.667 1.00 0.00 N ATOM 289 CA CYS A 20 -4.940 -4.982 -0.952 1.00 0.00 C ATOM 290 C CYS A 20 -6.165 -5.291 -0.064 1.00 0.00 C ATOM 291 O CYS A 20 -6.268 -4.799 1.065 1.00 0.00 O ATOM 292 CB CYS A 20 -3.899 -6.099 -0.824 1.00 0.00 C ATOM 293 SG CYS A 20 -2.454 -5.939 -1.907 1.00 0.00 S ATOM 0 H CYS A 20 -3.413 -3.733 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.301 -4.935 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.555 -6.136 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.385 -7.052 -1.033 1.00 0.00 H new ATOM 352 N ASN B 3 11.462 0.380 -5.368 1.00 0.00 N ATOM 353 CA ASN B 3 10.730 1.648 -5.219 1.00 0.00 C ATOM 354 C ASN B 3 10.865 2.503 -6.496 1.00 0.00 C ATOM 355 O ASN B 3 11.962 2.688 -7.022 1.00 0.00 O ATOM 356 CB ASN B 3 11.136 2.402 -3.943 1.00 0.00 C ATOM 357 CG ASN B 3 12.611 2.798 -3.873 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.026 3.832 -4.380 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.438 1.994 -3.225 1.00 0.00 N ATOM 0 HA ASN B 3 9.671 1.419 -5.096 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.528 3.303 -3.862 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.900 1.780 -3.080 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.426 2.235 -3.146 1.00 0.00 H new ATOM 0 HD22 ASN B 3 13.088 1.133 -2.804 1.00 0.00 H new ATOM 366 N GLN B 4 9.733 2.950 -7.040 1.00 0.00 N ATOM 367 CA GLN B 4 9.606 3.375 -8.436 1.00 0.00 C ATOM 368 C GLN B 4 8.566 4.497 -8.615 1.00 0.00 C ATOM 369 O GLN B 4 7.716 4.740 -7.754 1.00 0.00 O ATOM 370 CB GLN B 4 9.213 2.149 -9.299 1.00 0.00 C ATOM 371 CG GLN B 4 10.410 1.280 -9.732 1.00 0.00 C ATOM 372 CD GLN B 4 9.993 -0.063 -10.338 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.333 -1.139 -9.845 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.241 -0.074 -11.418 1.00 0.00 N ATOM 0 H GLN B 4 8.862 3.029 -6.514 1.00 0.00 H new ATOM 0 HA GLN B 4 10.567 3.778 -8.756 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.513 1.531 -8.737 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.688 2.497 -10.189 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.006 1.830 -10.460 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.050 1.099 -8.869 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.947 0.805 -11.844 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.952 -0.962 -11.829 1.00 0.00 H new ATOM 383 N HIS B 5 8.596 5.141 -9.786 1.00 0.00 N ATOM 384 CA HIS B 5 7.442 5.868 -10.320 1.00 0.00 C ATOM 385 C HIS B 5 6.497 4.866 -11.019 1.00 0.00 C ATOM 386 O HIS B 5 6.947 4.022 -11.806 1.00 0.00 O ATOM 387 CB HIS B 5 7.900 6.933 -11.330 1.00 0.00 C ATOM 388 CG HIS B 5 8.895 7.937 -10.807 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.673 8.897 -9.847 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.172 8.122 -11.265 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.782 9.641 -9.733 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.734 9.207 -10.577 1.00 0.00 N ATOM 0 H HIS B 5 9.419 5.173 -10.388 1.00 0.00 H new ATOM 0 HA HIS B 5 6.921 6.365 -9.502 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.338 6.428 -12.191 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.022 7.470 -11.688 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.812 9.021 -9.314 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.662 7.533 -12.026 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.895 10.475 -9.056 1.00 0.00 H new ATOM 400 N LEU B 6 5.193 4.966 -10.759 1.00 0.00 N ATOM 401 CA LEU B 6 4.145 4.083 -11.282 1.00 0.00 C ATOM 402 C LEU B 6 2.859 4.903 -11.465 1.00 0.00 C ATOM 403 O LEU B 6 2.472 5.652 -10.570 1.00 0.00 O ATOM 404 CB LEU B 6 3.910 2.919 -10.289 1.00 0.00 C ATOM 405 CG LEU B 6 5.001 1.833 -10.199 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.657 0.858 -9.061 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.126 1.041 -11.509 1.00 0.00 C ATOM 0 H LEU B 6 4.820 5.696 -10.152 1.00 0.00 H new ATOM 0 HA LEU B 6 4.445 3.664 -12.242 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.777 3.346 -9.295 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.972 2.433 -10.556 1.00 0.00 H new ATOM 0 HG LEU B 6 5.951 2.331 -10.008 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.427 0.089 -8.995 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.607 1.403 -8.118 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.693 0.390 -9.262 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.905 0.286 -11.405 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.176 0.554 -11.732 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.385 1.720 -12.321 1.00 0.00 H new ATOM 419 N CYS B 7 2.176 4.769 -12.605 1.00 0.00 N ATOM 420 CA CYS B 7 0.967 5.550 -12.898 1.00 0.00 C ATOM 421 C CYS B 7 0.089 4.882 -13.962 1.00 0.00 C ATOM 422 O CYS B 7 0.576 4.111 -14.793 1.00 0.00 O ATOM 423 CB CYS B 7 1.369 6.974 -13.302 1.00 0.00 C ATOM 424 SG CYS B 7 0.115 8.247 -13.006 1.00 0.00 S ATOM 0 H CYS B 7 2.441 4.122 -13.347 1.00 0.00 H new ATOM 0 HA CYS B 7 0.357 5.597 -11.996 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.274 7.246 -12.759 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.621 6.975 -14.362 1.00 0.00 H new ATOM 429 N GLY B 8 -1.211 5.164 -13.908 1.00 0.00 N ATOM 430 CA GLY B 8 -2.220 4.644 -14.842 1.00 0.00 C ATOM 431 C GLY B 8 -2.327 3.118 -14.823 1.00 0.00 C ATOM 432 O GLY B 8 -2.344 2.488 -13.764 1.00 0.00 O ATOM 0 H GLY B 8 -1.607 5.777 -13.196 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.191 5.073 -14.594 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.975 4.972 -15.852 1.00 0.00 H new ATOM 436 N SER B 9 -2.375 2.514 -16.008 1.00 0.00 N ATOM 437 CA SER B 9 -2.511 1.063 -16.197 1.00 0.00 C ATOM 438 C SER B 9 -1.340 0.289 -15.575 1.00 0.00 C ATOM 439 O SER B 9 -1.518 -0.817 -15.075 1.00 0.00 O ATOM 440 CB SER B 9 -2.602 0.739 -17.696 1.00 0.00 C ATOM 441 OG SER B 9 -3.648 1.478 -18.317 1.00 0.00 O ATOM 0 H SER B 9 -2.319 3.028 -16.887 1.00 0.00 H new ATOM 0 HA SER B 9 -3.424 0.751 -15.690 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.653 0.970 -18.179 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.777 -0.328 -17.831 1.00 0.00 H new ATOM 0 HG SER B 9 -3.684 1.255 -19.271 1.00 0.00 H new ATOM 447 N HIS B 10 -0.152 0.892 -15.543 1.00 0.00 N ATOM 448 CA HIS B 10 1.056 0.315 -14.951 1.00 0.00 C ATOM 449 C HIS B 10 0.922 0.167 -13.421 1.00 0.00 C ATOM 450 O HIS B 10 1.274 -0.869 -12.857 1.00 0.00 O ATOM 451 CB HIS B 10 2.243 1.228 -15.311 1.00 0.00 C ATOM 452 CG HIS B 10 2.248 1.713 -16.744 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.972 2.999 -17.158 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.469 0.967 -17.872 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.041 3.031 -18.499 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.337 1.810 -18.984 1.00 0.00 N ATOM 0 H HIS B 10 0.002 1.820 -15.938 1.00 0.00 H new ATOM 0 HA HIS B 10 1.215 -0.687 -15.349 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.234 2.093 -14.648 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.171 0.689 -15.120 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.753 3.789 -16.551 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.704 -0.087 -17.899 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.882 3.912 -19.103 1.00 0.00 H new ATOM 464 N LEU B 11 0.351 1.180 -12.753 1.00 0.00 N ATOM 465 CA LEU B 11 0.044 1.155 -11.320 1.00 0.00 C ATOM 466 C LEU B 11 -1.095 0.177 -11.010 1.00 0.00 C ATOM 467 O LEU B 11 -0.988 -0.597 -10.062 1.00 0.00 O ATOM 468 CB LEU B 11 -0.281 2.592 -10.866 1.00 0.00 C ATOM 469 CG LEU B 11 -0.674 2.758 -9.386 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.389 2.216 -8.424 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.901 4.248 -9.103 1.00 0.00 C ATOM 0 H LEU B 11 0.086 2.055 -13.205 1.00 0.00 H new ATOM 0 HA LEU B 11 0.908 0.794 -10.762 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.588 3.220 -11.064 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.096 2.972 -11.483 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.582 2.179 -9.217 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.057 2.360 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.540 1.153 -8.610 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.327 2.749 -8.581 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.180 4.381 -8.058 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.016 4.801 -9.307 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.700 4.622 -9.743 1.00 0.00 H new ATOM 483 N VAL B 12 -2.146 0.169 -11.831 1.00 0.00 N ATOM 484 CA VAL B 12 -3.271 -0.785 -11.713 1.00 0.00 C ATOM 485 C VAL B 12 -2.790 -2.239 -11.859 1.00 0.00 C ATOM 486 O VAL B 12 -3.212 -3.106 -11.095 1.00 0.00 O ATOM 487 CB VAL B 12 -4.387 -0.440 -12.728 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.462 -1.530 -12.879 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.086 0.868 -12.311 1.00 0.00 C ATOM 0 H VAL B 12 -2.250 0.825 -12.605 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.695 -0.692 -10.713 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.886 -0.344 -13.691 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.206 -1.209 -13.608 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.997 -2.455 -13.218 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.946 -1.699 -11.917 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.871 1.106 -13.029 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.525 0.746 -11.321 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.357 1.678 -12.288 1.00 0.00 H new ATOM 499 N GLU B 13 -1.872 -2.502 -12.795 1.00 0.00 N ATOM 500 CA GLU B 13 -1.233 -3.809 -12.974 1.00 0.00 C ATOM 501 C GLU B 13 -0.337 -4.176 -11.779 1.00 0.00 C ATOM 502 O GLU B 13 -0.416 -5.294 -11.272 1.00 0.00 O ATOM 503 CB GLU B 13 -0.429 -3.802 -14.283 1.00 0.00 C ATOM 504 CG GLU B 13 0.114 -5.188 -14.657 1.00 0.00 C ATOM 505 CD GLU B 13 0.789 -5.154 -16.035 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.989 -4.801 -16.114 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.131 -5.490 -17.048 1.00 0.00 O ATOM 0 H GLU B 13 -1.547 -1.801 -13.460 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.010 -4.572 -13.028 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.062 -3.435 -15.091 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.403 -3.104 -14.189 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.830 -5.519 -13.904 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.700 -5.913 -14.663 1.00 0.00 H new ATOM 514 N ALA B 14 0.486 -3.241 -11.292 1.00 0.00 N ATOM 515 CA ALA B 14 1.355 -3.464 -10.132 1.00 0.00 C ATOM 516 C ALA B 14 0.553 -3.819 -8.866 1.00 0.00 C ATOM 517 O ALA B 14 0.877 -4.795 -8.183 1.00 0.00 O ATOM 518 CB ALA B 14 2.240 -2.226 -9.935 1.00 0.00 C ATOM 0 H ALA B 14 0.568 -2.306 -11.692 1.00 0.00 H new ATOM 0 HA ALA B 14 1.992 -4.328 -10.321 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.892 -2.378 -9.075 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.847 -2.067 -10.827 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.611 -1.353 -9.763 1.00 0.00 H new ATOM 524 N LEU B 15 -0.529 -3.081 -8.587 1.00 0.00 N ATOM 525 CA LEU B 15 -1.483 -3.378 -7.512 1.00 0.00 C ATOM 526 C LEU B 15 -2.031 -4.804 -7.643 1.00 0.00 C ATOM 527 O LEU B 15 -1.883 -5.604 -6.724 1.00 0.00 O ATOM 528 CB LEU B 15 -2.620 -2.335 -7.543 1.00 0.00 C ATOM 529 CG LEU B 15 -2.247 -1.006 -6.862 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.165 0.119 -7.353 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.377 -1.110 -5.332 1.00 0.00 C ATOM 0 H LEU B 15 -0.770 -2.242 -9.115 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.973 -3.319 -6.550 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.896 -2.139 -8.579 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.500 -2.752 -7.053 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.211 -0.786 -7.121 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.890 1.053 -6.863 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.059 0.230 -8.432 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.200 -0.125 -7.113 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.107 -0.156 -4.878 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.406 -1.358 -5.070 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.710 -1.889 -4.962 1.00 0.00 H new ATOM 543 N TYR B 16 -2.585 -5.159 -8.806 1.00 0.00 N ATOM 544 CA TYR B 16 -3.090 -6.508 -9.077 1.00 0.00 C ATOM 545 C TYR B 16 -2.032 -7.609 -8.855 1.00 0.00 C ATOM 546 O TYR B 16 -2.335 -8.643 -8.258 1.00 0.00 O ATOM 547 CB TYR B 16 -3.642 -6.555 -10.511 1.00 0.00 C ATOM 548 CG TYR B 16 -4.082 -7.942 -10.945 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.247 -8.515 -10.401 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.296 -8.678 -11.855 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.636 -9.815 -10.773 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.680 -9.977 -12.233 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.853 -10.553 -11.691 1.00 0.00 C ATOM 554 OH TYR B 16 -5.229 -11.810 -12.058 1.00 0.00 O ATOM 0 H TYR B 16 -2.696 -4.516 -9.590 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.885 -6.717 -8.361 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.489 -5.873 -10.589 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.877 -6.193 -11.198 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.844 -7.955 -9.696 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.396 -8.243 -12.263 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.533 -10.250 -10.357 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.080 -10.535 -12.937 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.579 -12.173 -12.696 1.00 0.00 H new ATOM 564 N LEU B 17 -0.785 -7.377 -9.282 1.00 0.00 N ATOM 565 CA LEU B 17 0.322 -8.331 -9.135 1.00 0.00 C ATOM 566 C LEU B 17 0.834 -8.442 -7.694 1.00 0.00 C ATOM 567 O LEU B 17 1.171 -9.544 -7.265 1.00 0.00 O ATOM 568 CB LEU B 17 1.456 -7.962 -10.107 1.00 0.00 C ATOM 569 CG LEU B 17 1.140 -8.210 -11.598 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.287 -7.657 -12.453 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.947 -9.703 -11.915 1.00 0.00 C ATOM 0 H LEU B 17 -0.512 -6.510 -9.745 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.062 -9.320 -9.387 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.702 -6.909 -9.973 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.345 -8.533 -9.839 1.00 0.00 H new ATOM 0 HG LEU B 17 0.204 -7.701 -11.827 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.070 -7.829 -13.507 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.391 -6.587 -12.274 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.216 -8.162 -12.186 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.727 -9.824 -12.976 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.858 -10.248 -11.669 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.119 -10.096 -11.325 1.00 0.00 H new ATOM 583 N VAL B 18 0.853 -7.344 -6.936 1.00 0.00 N ATOM 584 CA VAL B 18 1.198 -7.350 -5.501 1.00 0.00 C ATOM 585 C VAL B 18 0.123 -8.075 -4.683 1.00 0.00 C ATOM 586 O VAL B 18 0.453 -8.864 -3.797 1.00 0.00 O ATOM 587 CB VAL B 18 1.422 -5.918 -4.961 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.485 -5.835 -3.424 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.758 -5.371 -5.495 1.00 0.00 C ATOM 0 H VAL B 18 0.629 -6.417 -7.297 1.00 0.00 H new ATOM 0 HA VAL B 18 2.137 -7.893 -5.395 1.00 0.00 H new ATOM 0 HB VAL B 18 0.564 -5.338 -5.300 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.644 -4.800 -3.122 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.548 -6.197 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.308 -6.450 -3.060 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.916 -4.362 -5.115 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.573 -6.015 -5.165 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.732 -5.348 -6.584 1.00 0.00 H new ATOM 599 N CYS B 19 -1.156 -7.832 -4.986 1.00 0.00 N ATOM 600 CA CYS B 19 -2.277 -8.390 -4.219 1.00 0.00 C ATOM 601 C CYS B 19 -2.613 -9.843 -4.594 1.00 0.00 C ATOM 602 O CYS B 19 -3.092 -10.598 -3.746 1.00 0.00 O ATOM 603 CB CYS B 19 -3.486 -7.461 -4.368 1.00 0.00 C ATOM 604 SG CYS B 19 -3.204 -5.758 -3.789 1.00 0.00 S ATOM 0 H CYS B 19 -1.444 -7.244 -5.768 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.981 -8.440 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.778 -7.431 -5.418 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.325 -7.885 -3.816 1.00 0.00 H new ATOM 609 N GLY B 20 -2.326 -10.265 -5.831 1.00 0.00 N ATOM 610 CA GLY B 20 -2.465 -11.654 -6.284 1.00 0.00 C ATOM 611 C GLY B 20 -3.926 -12.108 -6.293 1.00 0.00 C ATOM 612 O GLY B 20 -4.730 -11.632 -7.097 1.00 0.00 O ATOM 0 H GLY B 20 -1.984 -9.638 -6.559 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.048 -11.752 -7.286 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.886 -12.308 -5.632 1.00 0.00 H new ATOM 616 N GLU B 21 -4.267 -13.040 -5.397 1.00 0.00 N ATOM 617 CA GLU B 21 -5.636 -13.541 -5.199 1.00 0.00 C ATOM 618 C GLU B 21 -6.541 -12.546 -4.437 1.00 0.00 C ATOM 619 O GLU B 21 -7.769 -12.648 -4.523 1.00 0.00 O ATOM 620 CB GLU B 21 -5.592 -14.888 -4.454 1.00 0.00 C ATOM 621 CG GLU B 21 -4.910 -15.990 -5.274 1.00 0.00 C ATOM 622 CD GLU B 21 -4.954 -17.340 -4.541 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.016 -17.636 -3.764 1.00 0.00 O ATOM 624 OE2 GLU B 21 -5.914 -18.121 -4.744 1.00 0.00 O ATOM 0 H GLU B 21 -3.587 -13.478 -4.775 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.075 -13.670 -6.188 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.062 -14.761 -3.510 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.608 -15.198 -4.209 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.402 -16.083 -6.242 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -3.874 -15.713 -5.469 1.00 0.00 H new ATOM 631 N ARG B 22 -5.962 -11.572 -3.718 1.00 0.00 N ATOM 632 CA ARG B 22 -6.700 -10.479 -3.067 1.00 0.00 C ATOM 633 C ARG B 22 -7.134 -9.406 -4.078 1.00 0.00 C ATOM 634 O ARG B 22 -6.518 -9.241 -5.133 1.00 0.00 O ATOM 635 CB ARG B 22 -5.849 -9.834 -1.960 1.00 0.00 C ATOM 636 CG ARG B 22 -5.578 -10.780 -0.786 1.00 0.00 C ATOM 637 CD ARG B 22 -4.802 -10.052 0.318 1.00 0.00 C ATOM 638 NE ARG B 22 -4.547 -10.935 1.471 1.00 0.00 N ATOM 639 CZ ARG B 22 -5.398 -11.221 2.455 1.00 0.00 C ATOM 640 NH1 ARG B 22 -6.608 -10.709 2.519 1.00 0.00 N ATOM 641 NH2 ARG B 22 -5.028 -12.050 3.407 1.00 0.00 N ATOM 0 H ARG B 22 -4.954 -11.521 -3.571 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.597 -10.913 -2.625 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.899 -9.508 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.357 -8.943 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.521 -11.157 -0.389 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.009 -11.644 -1.130 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.855 -9.689 -0.080 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.366 -9.178 0.645 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.626 -11.371 1.520 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -6.928 -10.065 1.796 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.226 -10.956 3.292 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.097 -12.467 3.387 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.672 -12.276 4.165 1.00 0.00 H new ATOM 655 N GLY B 23 -8.158 -8.628 -3.720 1.00 0.00 N ATOM 656 CA GLY B 23 -8.553 -7.411 -4.443 1.00 0.00 C ATOM 657 C GLY B 23 -7.582 -6.257 -4.180 1.00 0.00 C ATOM 658 O GLY B 23 -6.626 -6.401 -3.415 1.00 0.00 O ATOM 0 H GLY B 23 -8.745 -8.826 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.590 -7.619 -5.512 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.558 -7.117 -4.140 1.00 0.00 H new ATOM 662 N PHE B 24 -7.838 -5.102 -4.799 1.00 0.00 N ATOM 663 CA PHE B 24 -7.001 -3.900 -4.698 1.00 0.00 C ATOM 664 C PHE B 24 -7.799 -2.605 -4.939 1.00 0.00 C ATOM 665 O PHE B 24 -8.945 -2.644 -5.400 1.00 0.00 O ATOM 666 CB PHE B 24 -5.815 -4.023 -5.672 1.00 0.00 C ATOM 667 CG PHE B 24 -6.173 -3.922 -7.146 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.517 -5.078 -7.873 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.169 -2.668 -7.790 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.855 -4.980 -9.234 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.498 -2.572 -9.153 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.846 -3.730 -9.871 1.00 0.00 C ATOM 0 H PHE B 24 -8.652 -4.972 -5.399 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.623 -3.831 -3.678 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.090 -3.244 -5.437 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.322 -4.980 -5.499 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.521 -6.041 -7.384 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.912 -1.778 -7.234 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.122 -5.867 -9.789 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.484 -1.612 -9.647 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.107 -3.657 -10.916 1.00 0.00 H new ATOM 682 N PHE B 25 -7.176 -1.455 -4.657 1.00 0.00 N ATOM 683 CA PHE B 25 -7.760 -0.123 -4.830 1.00 0.00 C ATOM 684 C PHE B 25 -6.682 0.955 -5.051 1.00 0.00 C ATOM 685 O PHE B 25 -5.566 0.854 -4.542 1.00 0.00 O ATOM 686 CB PHE B 25 -8.636 0.204 -3.604 1.00 0.00 C ATOM 687 CG PHE B 25 -9.348 1.543 -3.667 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.334 1.771 -4.647 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.036 2.561 -2.741 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.997 3.010 -4.708 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.704 3.797 -2.800 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.683 4.022 -3.783 1.00 0.00 C ATOM 0 H PHE B 25 -6.224 -1.426 -4.292 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.378 -0.126 -5.728 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.382 -0.583 -3.488 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.010 0.183 -2.712 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.581 0.992 -5.353 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.283 2.391 -1.986 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.747 3.184 -5.465 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.465 4.574 -2.089 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.194 4.972 -3.828 1.00 0.00 H new