USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 277 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= -0.0615 X(o=-0.062,f=-0.086) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 9 SER OG : rot 92:sc= 0.322 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0198 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.597 K(o=0.6,f=-6.9!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.173 USER MOD Single : B 3 ASN : amide:sc= 0.178 K(o=0.18,f=-2.6!) USER MOD Single : B 4 GLN : amide:sc= -0.0355 X(o=-0.035,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.299 X(o=-0.3,f=-0.33) USER MOD Single : B 9 SER OG : rot 180:sc= 0.135 USER MOD Single : B 10 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.097) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.738 -0.170 -2.378 1.00 25.00 N ATOM 10 CA ILE A 2 0.897 -0.649 -3.481 1.00 25.00 C ATOM 11 C ILE A 2 1.038 -2.150 -3.697 1.00 25.00 C ATOM 12 O ILE A 2 0.070 -2.824 -4.034 1.00 25.00 O ATOM 13 CB ILE A 2 1.242 0.095 -4.813 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.285 -0.348 -5.933 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.740 -0.128 -5.220 1.00 25.00 C ATOM 16 CD1 ILE A 2 0.432 0.438 -7.219 1.00 25.00 C ATOM 0 HA ILE A 2 -0.134 -0.435 -3.200 1.00 25.00 H new ATOM 0 HB ILE A 2 1.109 1.165 -4.652 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.454 -1.404 -6.144 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -0.741 -0.254 -5.578 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.947 0.402 -6.150 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.391 0.252 -4.433 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.924 -1.193 -5.361 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -0.278 0.064 -7.957 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.233 1.492 -7.026 1.00 25.00 H new ATOM 0 HD13 ILE A 2 1.447 0.324 -7.601 1.00 25.00 H new ATOM 28 N VAL A 3 2.215 -2.706 -3.454 1.00 25.00 N ATOM 29 CA VAL A 3 2.421 -4.136 -3.642 1.00 25.00 C ATOM 30 C VAL A 3 1.592 -4.902 -2.601 1.00 25.00 C ATOM 31 O VAL A 3 0.881 -5.843 -2.940 1.00 25.00 O ATOM 32 CB VAL A 3 3.921 -4.479 -3.516 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.169 -5.993 -3.613 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.713 -3.757 -4.621 1.00 25.00 C ATOM 0 H VAL A 3 3.036 -2.195 -3.129 1.00 25.00 H new ATOM 0 HA VAL A 3 2.095 -4.429 -4.640 1.00 25.00 H new ATOM 0 HB VAL A 3 4.258 -4.145 -2.535 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.236 -6.194 -3.520 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.633 -6.502 -2.812 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.814 -6.359 -4.576 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.771 -4.001 -4.529 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.350 -4.078 -5.598 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.579 -2.680 -4.520 1.00 25.00 H new ATOM 44 N GLU A 4 1.628 -4.462 -1.354 1.00 25.00 N ATOM 45 CA GLU A 4 0.899 -5.154 -0.278 1.00 25.00 C ATOM 46 C GLU A 4 -0.619 -4.953 -0.373 1.00 25.00 C ATOM 47 O GLU A 4 -1.398 -5.724 0.153 1.00 25.00 O ATOM 48 CB GLU A 4 1.451 -4.676 1.065 1.00 25.00 C ATOM 49 CG GLU A 4 2.920 -5.054 1.275 1.00 25.00 C ATOM 50 CD GLU A 4 3.526 -4.399 2.482 1.00 25.00 C ATOM 51 OE1 GLU A 4 4.406 -3.596 2.425 1.00 25.00 O ATOM 52 OE2 GLU A 4 3.014 -4.811 3.608 1.00 25.00 O ATOM 0 H GLU A 4 2.147 -3.637 -1.053 1.00 25.00 H new ATOM 0 HA GLU A 4 1.056 -6.228 -0.379 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.347 -3.593 1.130 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.853 -5.102 1.870 1.00 25.00 H new ATOM 0 HG2 GLU A 4 3.000 -6.136 1.377 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.492 -4.774 0.390 1.00 25.00 H new ATOM 60 N GLN A 5 -1.027 -3.903 -1.062 1.00 25.00 N ATOM 61 CA GLN A 5 -2.441 -3.601 -1.249 1.00 25.00 C ATOM 62 C GLN A 5 -3.029 -4.239 -2.511 1.00 25.00 C ATOM 63 O GLN A 5 -4.185 -4.642 -2.513 1.00 25.00 O ATOM 64 CB GLN A 5 -2.628 -2.094 -1.320 1.00 25.00 C ATOM 65 CG GLN A 5 -2.588 -1.440 0.059 1.00 25.00 C ATOM 66 CD GLN A 5 -3.841 -1.735 0.857 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.933 -1.401 0.425 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.702 -2.368 1.988 1.00 25.00 N ATOM 0 H GLN A 5 -0.395 -3.237 -1.507 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.973 -4.023 -0.396 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.848 -1.662 -1.947 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.582 -1.870 -1.798 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.716 -1.798 0.606 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.474 -0.362 -0.053 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.772 -2.630 2.315 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.523 -2.601 2.546 1.00 25.00 H new ATOM 77 N CYS A 6 -2.254 -4.314 -3.580 1.00 25.00 N ATOM 78 CA CYS A 6 -2.759 -4.848 -4.847 1.00 25.00 C ATOM 79 C CYS A 6 -2.190 -6.209 -5.228 1.00 25.00 C ATOM 80 O CYS A 6 -2.903 -7.059 -5.735 1.00 25.00 O ATOM 81 CB CYS A 6 -2.458 -3.860 -5.971 1.00 25.00 C ATOM 82 SG CYS A 6 -3.387 -2.308 -5.829 1.00 25.00 S ATOM 0 H CYS A 6 -1.279 -4.016 -3.603 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.831 -4.987 -4.705 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.391 -3.638 -5.974 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.689 -4.328 -6.928 1.00 25.00 H new ATOM 87 N CYS A 7 -0.898 -6.436 -5.025 1.00 25.00 N ATOM 88 CA CYS A 7 -0.337 -7.746 -5.372 1.00 25.00 C ATOM 89 C CYS A 7 -0.851 -8.748 -4.340 1.00 25.00 C ATOM 90 O CYS A 7 -1.436 -9.770 -4.682 1.00 25.00 O ATOM 91 CB CYS A 7 1.196 -7.717 -5.399 1.00 25.00 C ATOM 92 SG CYS A 7 1.956 -9.127 -6.280 1.00 25.00 S ATOM 0 H CYS A 7 -0.237 -5.763 -4.638 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.652 -8.033 -6.375 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.523 -6.790 -5.870 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.566 -7.701 -4.374 1.00 25.00 H new ATOM 97 N THR A 8 -0.677 -8.413 -3.069 1.00 25.00 N ATOM 98 CA THR A 8 -1.099 -9.286 -1.976 1.00 25.00 C ATOM 99 C THR A 8 -2.621 -9.281 -1.753 1.00 25.00 C ATOM 100 O THR A 8 -3.221 -10.331 -1.541 1.00 25.00 O ATOM 101 CB THR A 8 -0.414 -8.833 -0.666 1.00 25.00 C ATOM 102 OG1 THR A 8 0.982 -8.632 -0.903 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.576 -9.860 0.435 1.00 25.00 C ATOM 0 H THR A 8 -0.245 -7.540 -2.766 1.00 25.00 H new ATOM 0 HA THR A 8 -0.807 -10.299 -2.253 1.00 25.00 H new ATOM 0 HB THR A 8 -0.890 -7.906 -0.347 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.416 -8.343 -0.073 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.081 -9.505 1.339 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.636 -10.012 0.637 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.127 -10.803 0.122 1.00 25.00 H new ATOM 111 N SER A 9 -3.236 -8.111 -1.784 1.00 25.00 N ATOM 112 CA SER A 9 -4.666 -7.970 -1.463 1.00 25.00 C ATOM 113 C SER A 9 -5.505 -7.456 -2.635 1.00 25.00 C ATOM 114 O SER A 9 -5.012 -7.315 -3.741 1.00 25.00 O ATOM 115 CB SER A 9 -4.814 -7.031 -0.275 1.00 25.00 C ATOM 116 OG SER A 9 -3.902 -7.383 0.756 1.00 25.00 O ATOM 0 H SER A 9 -2.774 -7.235 -2.028 1.00 25.00 H new ATOM 0 HA SER A 9 -5.044 -8.965 -1.227 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.635 -6.004 -0.592 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.835 -7.074 0.105 1.00 25.00 H new ATOM 0 HG SER A 9 -3.069 -6.879 0.643 1.00 25.00 H new ATOM 122 N ILE A 10 -6.788 -7.228 -2.394 1.00 25.00 N ATOM 123 CA ILE A 10 -7.689 -6.702 -3.414 1.00 25.00 C ATOM 124 C ILE A 10 -7.673 -5.183 -3.291 1.00 25.00 C ATOM 125 O ILE A 10 -7.865 -4.645 -2.203 1.00 25.00 O ATOM 126 CB ILE A 10 -9.167 -7.199 -3.176 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.259 -8.738 -3.274 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.152 -6.534 -4.188 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.976 -9.315 -4.666 1.00 25.00 C ATOM 0 H ILE A 10 -7.233 -7.400 -1.493 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.363 -7.041 -4.397 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.455 -6.901 -2.168 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.555 -9.175 -2.566 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.257 -9.048 -2.964 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.164 -6.894 -4.001 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -10.124 -5.451 -4.065 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.857 -6.791 -5.205 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.064 -10.401 -4.635 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.695 -8.913 -5.380 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.967 -9.042 -4.975 1.00 25.00 H new ATOM 141 N CYS A 11 -7.500 -4.491 -4.409 1.00 25.00 N ATOM 142 CA CYS A 11 -7.545 -3.038 -4.426 1.00 25.00 C ATOM 143 C CYS A 11 -8.386 -2.587 -5.609 1.00 25.00 C ATOM 144 O CYS A 11 -8.567 -3.342 -6.579 1.00 25.00 O ATOM 145 CB CYS A 11 -6.136 -2.471 -4.531 1.00 25.00 C ATOM 146 SG CYS A 11 -5.302 -2.918 -6.089 1.00 25.00 S ATOM 0 H CYS A 11 -7.326 -4.917 -5.320 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.991 -2.672 -3.501 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -6.180 -1.385 -4.448 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.542 -2.831 -3.691 1.00 25.00 H new ATOM 151 N SER A 12 -8.923 -1.376 -5.522 1.00 25.00 N ATOM 152 CA SER A 12 -9.791 -0.825 -6.551 1.00 25.00 C ATOM 153 C SER A 12 -9.120 0.401 -7.162 1.00 25.00 C ATOM 154 O SER A 12 -8.094 0.880 -6.662 1.00 25.00 O ATOM 155 CB SER A 12 -11.141 -0.423 -5.941 1.00 25.00 C ATOM 156 OG SER A 12 -11.707 -1.492 -5.195 1.00 25.00 O ATOM 0 H SER A 12 -8.767 -0.748 -4.733 1.00 25.00 H new ATOM 0 HA SER A 12 -9.963 -1.577 -7.322 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.007 0.444 -5.294 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.827 -0.126 -6.734 1.00 25.00 H new ATOM 0 HG SER A 12 -12.565 -1.208 -4.816 1.00 25.00 H new ATOM 162 N LEU A 13 -9.730 0.929 -8.211 1.00 25.00 N ATOM 163 CA LEU A 13 -9.222 2.121 -8.887 1.00 25.00 C ATOM 164 C LEU A 13 -9.083 3.303 -7.913 1.00 25.00 C ATOM 165 O LEU A 13 -8.176 4.137 -8.053 1.00 25.00 O ATOM 166 CB LEU A 13 -10.137 2.489 -10.069 1.00 25.00 C ATOM 167 CG LEU A 13 -11.615 2.839 -9.845 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.071 3.708 -11.005 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.518 1.589 -9.752 1.00 25.00 C ATOM 0 H LEU A 13 -10.585 0.550 -8.618 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.227 1.897 -9.270 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.680 3.340 -10.574 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.109 1.652 -10.767 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.703 3.361 -8.892 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.120 3.972 -10.871 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.469 4.616 -11.038 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.951 3.160 -11.939 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.551 1.898 -9.593 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.447 1.019 -10.679 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.193 0.967 -8.918 1.00 25.00 H new ATOM 181 N TYR A 14 -9.950 3.330 -6.907 1.00 25.00 N ATOM 182 CA TYR A 14 -9.922 4.376 -5.886 1.00 25.00 C ATOM 183 C TYR A 14 -8.595 4.366 -5.134 1.00 25.00 C ATOM 184 O TYR A 14 -7.942 5.402 -5.003 1.00 25.00 O ATOM 185 CB TYR A 14 -11.080 4.169 -4.903 1.00 25.00 C ATOM 186 CG TYR A 14 -11.285 5.332 -3.967 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.105 6.419 -4.346 1.00 25.00 C ATOM 188 CD2 TYR A 14 -10.644 5.383 -2.718 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.277 7.539 -3.487 1.00 25.00 C ATOM 190 CE2 TYR A 14 -10.809 6.501 -1.856 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.638 7.566 -2.248 1.00 25.00 C ATOM 192 OH TYR A 14 -11.822 8.640 -1.426 1.00 25.00 O ATOM 0 H TYR A 14 -10.686 2.636 -6.775 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.030 5.343 -6.378 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -11.998 3.998 -5.465 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.893 3.269 -4.317 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.608 6.399 -5.301 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.016 4.560 -2.408 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -12.900 8.366 -3.793 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.300 6.532 -0.904 1.00 25.00 H new ATOM 0 HH TYR A 14 -11.312 8.510 -0.599 1.00 25.00 H new ATOM 202 N GLN A 15 -8.155 3.186 -4.700 1.00 25.00 N ATOM 203 CA GLN A 15 -6.878 3.070 -4.020 1.00 25.00 C ATOM 204 C GLN A 15 -5.766 3.346 -5.012 1.00 25.00 C ATOM 205 O GLN A 15 -4.801 4.012 -4.677 1.00 25.00 O ATOM 206 CB GLN A 15 -6.676 1.678 -3.391 1.00 25.00 C ATOM 207 CG GLN A 15 -7.510 1.432 -2.124 1.00 25.00 C ATOM 208 CD GLN A 15 -8.945 1.029 -2.400 1.00 25.00 C ATOM 209 OE1 GLN A 15 -9.332 0.789 -3.536 1.00 25.00 O ATOM 210 NE2 GLN A 15 -9.732 0.941 -1.361 1.00 25.00 N ATOM 0 H GLN A 15 -8.662 2.308 -4.808 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.861 3.798 -3.209 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.927 0.918 -4.131 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.621 1.551 -3.148 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.032 0.652 -1.532 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.508 2.338 -1.518 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.372 1.149 -0.430 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -10.706 0.664 -1.481 1.00 25.00 H new ATOM 219 N LEU A 16 -5.891 2.864 -6.240 1.00 25.00 N ATOM 220 CA LEU A 16 -4.827 3.055 -7.237 1.00 25.00 C ATOM 221 C LEU A 16 -4.520 4.519 -7.474 1.00 25.00 C ATOM 222 O LEU A 16 -3.368 4.897 -7.639 1.00 25.00 O ATOM 223 CB LEU A 16 -5.167 2.404 -8.571 1.00 25.00 C ATOM 224 CG LEU A 16 -4.465 1.057 -8.786 1.00 25.00 C ATOM 225 CD1 LEU A 16 -5.088 -0.028 -7.937 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.538 0.662 -10.227 1.00 25.00 C ATOM 0 H LEU A 16 -6.702 2.344 -6.575 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.946 2.570 -6.817 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.245 2.257 -8.631 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.892 3.082 -9.379 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.423 1.175 -8.489 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.569 -0.970 -8.112 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -5.006 0.242 -6.884 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -6.139 -0.139 -8.202 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.036 -0.296 -10.368 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.582 0.572 -10.527 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -4.049 1.421 -10.838 1.00 25.00 H new ATOM 238 N GLU A 17 -5.540 5.363 -7.451 1.00 25.00 N ATOM 239 CA GLU A 17 -5.316 6.787 -7.629 1.00 25.00 C ATOM 240 C GLU A 17 -4.393 7.354 -6.557 1.00 25.00 C ATOM 241 O GLU A 17 -3.643 8.290 -6.850 1.00 25.00 O ATOM 242 CB GLU A 17 -6.621 7.577 -7.628 1.00 25.00 C ATOM 243 CG GLU A 17 -7.434 7.416 -8.886 1.00 25.00 C ATOM 244 CD GLU A 17 -8.277 8.616 -9.181 1.00 25.00 C ATOM 245 OE1 GLU A 17 -8.092 9.336 -10.124 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.208 8.819 -8.305 1.00 25.00 O ATOM 0 H GLU A 17 -6.514 5.093 -7.313 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.840 6.894 -8.604 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.223 7.263 -6.775 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.394 8.634 -7.487 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -6.765 7.231 -9.726 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.075 6.540 -8.791 1.00 25.00 H new ATOM 254 N ASN A 18 -4.400 6.785 -5.350 1.00 25.00 N ATOM 255 CA ASN A 18 -3.542 7.297 -4.271 1.00 25.00 C ATOM 256 C ASN A 18 -2.063 7.034 -4.574 1.00 25.00 C ATOM 257 O ASN A 18 -1.173 7.687 -4.045 1.00 25.00 O ATOM 258 CB ASN A 18 -3.881 6.622 -2.932 1.00 25.00 C ATOM 259 CG ASN A 18 -5.296 6.895 -2.481 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.867 7.933 -2.777 1.00 25.00 O ATOM 261 ND2 ASN A 18 -5.856 5.970 -1.753 1.00 25.00 N ATOM 0 H ASN A 18 -4.977 5.984 -5.094 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.722 8.370 -4.203 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.736 5.546 -3.026 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.187 6.972 -2.168 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -6.807 6.099 -1.408 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.343 5.117 -1.529 1.00 25.00 H new ATOM 268 N TYR A 19 -1.828 6.072 -5.454 1.00 25.00 N ATOM 269 CA TYR A 19 -0.470 5.704 -5.853 1.00 25.00 C ATOM 270 C TYR A 19 -0.028 6.507 -7.060 1.00 25.00 C ATOM 271 O TYR A 19 1.033 6.281 -7.618 1.00 25.00 O ATOM 272 CB TYR A 19 -0.427 4.215 -6.168 1.00 25.00 C ATOM 273 CG TYR A 19 -0.990 3.371 -5.052 1.00 25.00 C ATOM 274 CD1 TYR A 19 -0.656 3.630 -3.704 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.887 2.328 -5.327 1.00 25.00 C ATOM 276 CE1 TYR A 19 -1.235 2.881 -2.656 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.476 1.579 -4.279 1.00 25.00 C ATOM 278 CZ TYR A 19 -2.139 1.867 -2.955 1.00 25.00 C ATOM 279 OH TYR A 19 -2.720 1.154 -1.939 1.00 25.00 O ATOM 0 H TYR A 19 -2.561 5.528 -5.909 1.00 25.00 H new ATOM 0 HA TYR A 19 0.213 5.925 -5.033 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -0.989 4.024 -7.082 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.604 3.917 -6.360 1.00 25.00 H new ATOM 0 HD1 TYR A 19 0.052 4.412 -3.472 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.132 2.093 -6.352 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -0.978 3.094 -1.629 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.180 0.791 -4.502 1.00 25.00 H new ATOM 0 HH TYR A 19 -3.327 0.483 -2.316 1.00 25.00 H new ATOM 337 N VAL B 2 -12.022 -3.324 -12.973 1.00 25.00 N ATOM 338 CA VAL B 2 -12.605 -4.159 -11.923 1.00 25.00 C ATOM 339 C VAL B 2 -11.541 -4.356 -10.854 1.00 25.00 C ATOM 340 O VAL B 2 -10.354 -4.462 -11.163 1.00 25.00 O ATOM 341 CB VAL B 2 -13.133 -5.535 -12.495 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.024 -6.355 -13.140 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.824 -6.363 -11.401 1.00 25.00 C ATOM 0 HA VAL B 2 -13.478 -3.669 -11.492 1.00 25.00 H new ATOM 0 HB VAL B 2 -13.861 -5.289 -13.268 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.436 -7.291 -13.518 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.588 -5.792 -13.965 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.253 -6.570 -12.400 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.176 -7.303 -11.825 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -13.116 -6.569 -10.599 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -14.671 -5.805 -11.002 1.00 25.00 H new ATOM 353 N ASN B 3 -11.966 -4.350 -9.597 1.00 25.00 N ATOM 354 CA ASN B 3 -11.066 -4.542 -8.462 1.00 25.00 C ATOM 355 C ASN B 3 -10.666 -6.013 -8.365 1.00 25.00 C ATOM 356 O ASN B 3 -11.505 -6.907 -8.431 1.00 25.00 O ATOM 357 CB ASN B 3 -11.751 -4.094 -7.166 1.00 25.00 C ATOM 358 CG ASN B 3 -13.073 -4.782 -6.933 1.00 25.00 C ATOM 359 OD1 ASN B 3 -14.033 -4.564 -7.661 1.00 25.00 O ATOM 360 ND2 ASN B 3 -13.138 -5.601 -5.929 1.00 25.00 N ATOM 0 H ASN B 3 -12.942 -4.212 -9.334 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.170 -3.939 -8.610 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.089 -4.294 -6.323 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.909 -3.016 -7.198 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.010 -6.089 -5.724 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -12.317 -5.757 -5.344 1.00 25.00 H new ATOM 367 N GLN B 4 -9.364 -6.247 -8.272 1.00 25.00 N ATOM 368 CA GLN B 4 -8.805 -7.594 -8.339 1.00 25.00 C ATOM 369 C GLN B 4 -7.382 -7.516 -7.831 1.00 25.00 C ATOM 370 O GLN B 4 -6.890 -6.424 -7.558 1.00 25.00 O ATOM 371 CB GLN B 4 -8.804 -8.072 -9.803 1.00 25.00 C ATOM 372 CG GLN B 4 -7.960 -7.176 -10.724 1.00 25.00 C ATOM 373 CD GLN B 4 -8.103 -7.525 -12.187 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.684 -8.579 -12.638 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.669 -6.619 -12.940 1.00 25.00 N ATOM 0 H GLN B 4 -8.667 -5.513 -8.148 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.392 -8.292 -7.741 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.422 -9.092 -9.847 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.829 -8.100 -10.172 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.251 -6.136 -10.575 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.911 -7.258 -10.438 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.007 -5.750 -12.526 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.773 -6.781 -13.942 1.00 25.00 H new ATOM 384 N HIS B 5 -6.702 -8.653 -7.750 1.00 25.00 N ATOM 385 CA HIS B 5 -5.280 -8.655 -7.426 1.00 25.00 C ATOM 386 C HIS B 5 -4.540 -8.176 -8.663 1.00 25.00 C ATOM 387 O HIS B 5 -4.828 -8.626 -9.768 1.00 25.00 O ATOM 388 CB HIS B 5 -4.804 -10.054 -7.060 1.00 25.00 C ATOM 389 CG HIS B 5 -5.322 -10.533 -5.747 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.774 -10.134 -4.526 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.363 -11.344 -5.414 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.471 -10.686 -3.547 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.414 -11.433 -4.055 1.00 25.00 N ATOM 0 H HIS B 5 -7.106 -9.577 -7.902 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.092 -8.007 -6.570 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.113 -10.750 -7.840 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.714 -10.064 -7.038 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.033 -11.832 -6.107 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.289 -10.542 -2.492 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -7.080 -11.992 -3.522 1.00 25.00 H new ATOM 402 N LEU B 6 -3.607 -7.259 -8.484 1.00 25.00 N ATOM 403 CA LEU B 6 -2.840 -6.692 -9.591 1.00 25.00 C ATOM 404 C LEU B 6 -1.379 -6.660 -9.194 1.00 25.00 C ATOM 405 O LEU B 6 -1.047 -6.275 -8.092 1.00 25.00 O ATOM 406 CB LEU B 6 -3.324 -5.279 -9.884 1.00 25.00 C ATOM 407 CG LEU B 6 -4.707 -5.185 -10.545 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.288 -3.791 -10.319 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.628 -5.498 -12.035 1.00 25.00 C ATOM 0 H LEU B 6 -3.356 -6.883 -7.570 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.972 -7.300 -10.486 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.347 -4.719 -8.949 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.596 -4.790 -10.531 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.363 -5.926 -10.088 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.269 -3.725 -10.789 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.384 -3.606 -9.249 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.625 -3.045 -10.758 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.622 -5.424 -12.476 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.961 -4.786 -12.521 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.244 -6.509 -12.175 1.00 25.00 H new ATOM 421 N CYS B 7 -0.510 -7.050 -10.095 1.00 25.00 N ATOM 422 CA CYS B 7 0.916 -7.086 -9.802 1.00 25.00 C ATOM 423 C CYS B 7 1.694 -6.843 -11.087 1.00 25.00 C ATOM 424 O CYS B 7 1.120 -6.916 -12.171 1.00 25.00 O ATOM 425 CB CYS B 7 1.287 -8.433 -9.180 1.00 25.00 C ATOM 426 SG CYS B 7 2.678 -8.307 -8.000 1.00 25.00 S ATOM 0 H CYS B 7 -0.758 -7.348 -11.039 1.00 25.00 H new ATOM 0 HA CYS B 7 1.169 -6.305 -9.085 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.417 -8.844 -8.667 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.550 -9.134 -9.972 1.00 25.00 H new ATOM 431 N GLY B 8 2.970 -6.516 -10.964 1.00 25.00 N ATOM 432 CA GLY B 8 3.827 -6.277 -12.126 1.00 25.00 C ATOM 433 C GLY B 8 3.266 -5.353 -13.183 1.00 25.00 C ATOM 434 O GLY B 8 2.619 -4.343 -12.904 1.00 25.00 O ATOM 0 H GLY B 8 3.443 -6.408 -10.067 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.773 -5.865 -11.776 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.050 -7.237 -12.592 1.00 25.00 H new ATOM 438 N SER B 9 3.483 -5.725 -14.441 1.00 25.00 N ATOM 439 CA SER B 9 3.021 -4.938 -15.574 1.00 25.00 C ATOM 440 C SER B 9 1.491 -4.798 -15.570 1.00 25.00 C ATOM 441 O SER B 9 0.947 -3.824 -16.052 1.00 25.00 O ATOM 442 CB SER B 9 3.484 -5.601 -16.862 1.00 25.00 C ATOM 443 OG SER B 9 4.665 -6.348 -16.584 1.00 25.00 O ATOM 0 H SER B 9 3.982 -6.576 -14.700 1.00 25.00 H new ATOM 0 HA SER B 9 3.444 -3.936 -15.500 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.705 -6.255 -17.253 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.682 -4.849 -17.626 1.00 25.00 H new ATOM 0 HG SER B 9 4.977 -6.784 -17.404 1.00 25.00 H new ATOM 449 N HIS B 10 0.791 -5.767 -15.000 1.00 25.00 N ATOM 450 CA HIS B 10 -0.657 -5.678 -14.892 1.00 25.00 C ATOM 451 C HIS B 10 -1.062 -4.556 -13.929 1.00 25.00 C ATOM 452 O HIS B 10 -2.007 -3.807 -14.185 1.00 25.00 O ATOM 453 CB HIS B 10 -1.243 -7.019 -14.445 1.00 25.00 C ATOM 454 CG HIS B 10 -2.599 -7.267 -15.008 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.314 -8.454 -14.845 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.403 -6.479 -15.762 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.481 -8.332 -15.474 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.550 -7.154 -16.026 1.00 25.00 N ATOM 0 H HIS B 10 1.197 -6.617 -14.608 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.062 -5.439 -15.875 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.574 -7.824 -14.750 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.295 -7.044 -13.357 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.170 -5.479 -16.097 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.249 -9.090 -15.519 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.337 -6.798 -16.568 1.00 25.00 H new ATOM 467 N LEU B 11 -0.297 -4.398 -12.850 1.00 25.00 N ATOM 468 CA LEU B 11 -0.504 -3.288 -11.917 1.00 25.00 C ATOM 469 C LEU B 11 -0.242 -1.985 -12.650 1.00 25.00 C ATOM 470 O LEU B 11 -1.010 -1.048 -12.529 1.00 25.00 O ATOM 471 CB LEU B 11 0.441 -3.377 -10.725 1.00 25.00 C ATOM 472 CG LEU B 11 -0.211 -3.249 -9.343 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.877 -3.303 -8.274 1.00 25.00 C ATOM 474 CD2 LEU B 11 -1.029 -1.973 -9.224 1.00 25.00 C ATOM 0 H LEU B 11 0.470 -5.022 -12.599 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.528 -3.334 -11.547 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.965 -4.332 -10.771 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.194 -2.595 -10.824 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.903 -4.079 -9.202 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.423 -3.213 -7.287 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.408 -4.252 -8.343 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.578 -2.483 -8.427 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.475 -1.918 -8.231 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.382 -1.110 -9.379 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.818 -1.975 -9.976 1.00 25.00 H new ATOM 486 N VAL B 12 0.835 -1.940 -13.414 1.00 25.00 N ATOM 487 CA VAL B 12 1.192 -0.725 -14.163 1.00 25.00 C ATOM 488 C VAL B 12 0.089 -0.383 -15.163 1.00 25.00 C ATOM 489 O VAL B 12 -0.342 0.757 -15.242 1.00 25.00 O ATOM 490 CB VAL B 12 2.558 -0.887 -14.907 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.902 0.357 -15.737 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.678 -1.153 -13.888 1.00 25.00 C ATOM 0 H VAL B 12 1.481 -2.720 -13.539 1.00 25.00 H new ATOM 0 HA VAL B 12 1.297 0.089 -13.446 1.00 25.00 H new ATOM 0 HB VAL B 12 2.468 -1.733 -15.589 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.858 0.207 -16.239 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.124 0.524 -16.481 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.969 1.225 -15.081 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.627 -1.265 -14.412 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.744 -0.316 -13.193 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.458 -2.067 -13.336 1.00 25.00 H new ATOM 502 N GLU B 13 -0.430 -1.377 -15.872 1.00 25.00 N ATOM 503 CA GLU B 13 -1.518 -1.165 -16.824 1.00 25.00 C ATOM 504 C GLU B 13 -2.737 -0.577 -16.136 1.00 25.00 C ATOM 505 O GLU B 13 -3.340 0.353 -16.633 1.00 25.00 O ATOM 506 CB GLU B 13 -1.927 -2.494 -17.466 1.00 25.00 C ATOM 507 CG GLU B 13 -1.109 -2.869 -18.653 1.00 25.00 C ATOM 508 CD GLU B 13 -1.515 -4.199 -19.225 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.023 -4.343 -20.294 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.300 -5.201 -18.426 1.00 25.00 O ATOM 0 H GLU B 13 -0.114 -2.345 -15.806 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.157 -0.472 -17.584 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.851 -3.285 -16.720 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.974 -2.436 -17.763 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.209 -2.100 -19.419 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.057 -2.903 -18.371 1.00 25.00 H new ATOM 518 N ALA B 14 -3.094 -1.118 -14.988 1.00 25.00 N ATOM 519 CA ALA B 14 -4.246 -0.614 -14.254 1.00 25.00 C ATOM 520 C ALA B 14 -4.010 0.829 -13.820 1.00 25.00 C ATOM 521 O ALA B 14 -4.910 1.665 -13.922 1.00 25.00 O ATOM 522 CB ALA B 14 -4.515 -1.506 -13.070 1.00 25.00 C ATOM 0 H ALA B 14 -2.611 -1.899 -14.544 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.123 -0.623 -14.901 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.377 -1.130 -12.520 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.720 -2.519 -13.417 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.643 -1.515 -12.416 1.00 25.00 H new ATOM 528 N LEU B 15 -2.801 1.126 -13.359 1.00 25.00 N ATOM 529 CA LEU B 15 -2.441 2.480 -12.949 1.00 25.00 C ATOM 530 C LEU B 15 -2.483 3.465 -14.112 1.00 25.00 C ATOM 531 O LEU B 15 -2.907 4.604 -13.964 1.00 25.00 O ATOM 532 CB LEU B 15 -1.050 2.489 -12.327 1.00 25.00 C ATOM 533 CG LEU B 15 -0.995 2.853 -10.840 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.424 2.681 -10.324 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.465 4.286 -10.594 1.00 25.00 C ATOM 0 H LEU B 15 -2.049 0.444 -13.259 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.180 2.799 -12.214 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.606 1.502 -12.458 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.429 3.194 -12.879 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.668 2.184 -10.304 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.460 2.941 -9.266 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.735 1.645 -10.454 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.095 3.334 -10.881 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.412 4.508 -9.528 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.825 4.978 -11.141 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.494 4.395 -10.937 1.00 25.00 H new ATOM 547 N TYR B 16 -2.084 3.005 -15.291 1.00 25.00 N ATOM 548 CA TYR B 16 -2.130 3.822 -16.490 1.00 25.00 C ATOM 549 C TYR B 16 -3.577 4.090 -16.890 1.00 25.00 C ATOM 550 O TYR B 16 -3.917 5.202 -17.273 1.00 25.00 O ATOM 551 CB TYR B 16 -1.432 3.099 -17.637 1.00 25.00 C ATOM 552 CG TYR B 16 -1.624 3.797 -18.961 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.864 4.931 -19.289 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.592 3.341 -19.882 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.051 5.599 -20.525 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.784 4.004 -21.109 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.017 5.130 -21.420 1.00 25.00 C ATOM 558 OH TYR B 16 -2.195 5.774 -22.619 1.00 25.00 O ATOM 0 H TYR B 16 -1.723 2.063 -15.440 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.626 4.766 -16.283 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.366 3.024 -17.420 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.815 2.081 -17.707 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.127 5.299 -18.590 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.191 2.475 -19.643 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.452 6.463 -20.773 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.523 3.643 -21.809 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.902 5.326 -23.129 1.00 25.00 H new ATOM 568 N LEU B 17 -4.439 3.085 -16.806 1.00 25.00 N ATOM 569 CA LEU B 17 -5.819 3.255 -17.216 1.00 25.00 C ATOM 570 C LEU B 17 -6.540 4.219 -16.278 1.00 25.00 C ATOM 571 O LEU B 17 -7.308 5.061 -16.718 1.00 25.00 O ATOM 572 CB LEU B 17 -6.549 1.906 -17.242 1.00 25.00 C ATOM 573 CG LEU B 17 -6.093 0.973 -18.371 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.477 -0.475 -18.058 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.677 1.399 -19.713 1.00 25.00 C ATOM 0 H LEU B 17 -4.207 2.154 -16.461 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.823 3.672 -18.223 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.398 1.404 -16.286 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.619 2.085 -17.342 1.00 25.00 H new ATOM 0 HG LEU B 17 -5.007 1.041 -18.441 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.146 -1.123 -18.870 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.000 -0.785 -17.128 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.559 -0.550 -17.953 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.335 0.717 -20.492 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.765 1.373 -19.661 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.349 2.412 -19.947 1.00 25.00 H new ATOM 587 N VAL B 18 -6.292 4.104 -14.981 1.00 25.00 N ATOM 588 CA VAL B 18 -6.986 4.972 -14.029 1.00 25.00 C ATOM 589 C VAL B 18 -6.366 6.374 -13.937 1.00 25.00 C ATOM 590 O VAL B 18 -7.078 7.348 -13.701 1.00 25.00 O ATOM 591 CB VAL B 18 -7.071 4.296 -12.608 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.703 4.116 -11.994 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.951 5.098 -11.651 1.00 25.00 C ATOM 0 H VAL B 18 -5.636 3.440 -14.568 1.00 25.00 H new ATOM 0 HA VAL B 18 -7.998 5.106 -14.411 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.522 3.316 -12.762 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.802 3.647 -11.015 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.095 3.483 -12.640 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.223 5.088 -11.883 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.984 4.599 -10.682 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.538 6.099 -11.529 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.960 5.169 -12.057 1.00 25.00 H new ATOM 603 N CYS B 19 -5.053 6.483 -14.094 1.00 25.00 N ATOM 604 CA CYS B 19 -4.380 7.766 -13.880 1.00 25.00 C ATOM 605 C CYS B 19 -3.542 8.293 -15.023 1.00 25.00 C ATOM 606 O CYS B 19 -3.467 9.480 -15.239 1.00 25.00 O ATOM 607 CB CYS B 19 -3.480 7.663 -12.664 1.00 25.00 C ATOM 608 SG CYS B 19 -3.112 9.308 -11.978 1.00 25.00 S ATOM 0 H CYS B 19 -4.438 5.715 -14.364 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.199 8.475 -13.761 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.961 7.048 -11.903 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.550 7.164 -12.937 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.342 9.182 -10.938 1.00 25.00 H new ATOM 613 N GLY B 20 -2.919 7.410 -15.780 1.00 25.00 N ATOM 614 CA GLY B 20 -2.085 7.851 -16.902 1.00 25.00 C ATOM 615 C GLY B 20 -2.889 8.602 -17.939 1.00 25.00 C ATOM 616 O GLY B 20 -2.459 9.628 -18.447 1.00 25.00 O ATOM 0 H GLY B 20 -2.967 6.399 -15.650 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.284 8.490 -16.530 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.612 6.985 -17.366 1.00 25.00 H new