USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 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= 0.722 K(o=0.72,f=-0.26) USER MOD Single : A 8 THR OG1 : rot -162:sc= 0.387 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0215 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.683 K(o=0.68,f=-5.8!) 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 K(o=0,f=-2.1!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.715 K(o=0.71,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=-0.01) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.143 7.503 -6.239 1.00 0.00 N ATOM 30 CA VAL A 3 -1.552 7.941 -7.522 1.00 0.00 C ATOM 31 C VAL A 3 -0.719 9.219 -7.339 1.00 0.00 C ATOM 32 O VAL A 3 0.336 9.364 -7.951 1.00 0.00 O ATOM 33 CB VAL A 3 -2.627 8.174 -8.613 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.985 8.331 -10.005 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.666 7.040 -8.676 1.00 0.00 C ATOM 0 HA VAL A 3 -0.902 7.132 -7.855 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.138 9.095 -8.331 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.765 8.493 -10.749 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.306 9.184 -9.999 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.429 7.427 -10.253 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.394 7.257 -9.458 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.164 6.098 -8.899 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.177 6.961 -7.716 1.00 0.00 H new ATOM 45 N GLU A 4 -1.149 10.114 -6.441 1.00 0.00 N ATOM 46 CA GLU A 4 -0.464 11.372 -6.111 1.00 0.00 C ATOM 47 C GLU A 4 0.727 11.163 -5.155 1.00 0.00 C ATOM 48 O GLU A 4 1.305 12.139 -4.669 1.00 0.00 O ATOM 49 CB GLU A 4 -1.473 12.391 -5.544 1.00 0.00 C ATOM 50 CG GLU A 4 -2.618 12.740 -6.507 1.00 0.00 C ATOM 51 CD GLU A 4 -2.112 13.445 -7.776 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.775 14.652 -7.714 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.059 12.802 -8.849 1.00 0.00 O ATOM 0 H GLU A 4 -2.008 9.980 -5.908 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.044 11.772 -7.034 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.896 11.993 -4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.941 13.306 -5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.147 11.829 -6.786 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.336 13.383 -5.998 1.00 0.00 H new ATOM 60 N GLN A 5 1.113 9.909 -4.888 1.00 0.00 N ATOM 61 CA GLN A 5 2.410 9.539 -4.322 1.00 0.00 C ATOM 62 C GLN A 5 3.206 8.697 -5.336 1.00 0.00 C ATOM 63 O GLN A 5 4.331 9.054 -5.681 1.00 0.00 O ATOM 64 CB GLN A 5 2.167 8.770 -3.007 1.00 0.00 C ATOM 65 CG GLN A 5 3.243 9.010 -1.938 1.00 0.00 C ATOM 66 CD GLN A 5 4.678 8.677 -2.359 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.547 9.537 -2.402 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.985 7.436 -2.672 1.00 0.00 N ATOM 0 H GLN A 5 0.513 9.104 -5.066 1.00 0.00 H new ATOM 0 HA GLN A 5 3.002 10.428 -4.105 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.197 9.058 -2.603 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.117 7.703 -3.225 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.205 10.057 -1.638 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.994 8.417 -1.058 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.269 6.710 -2.640 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.939 7.200 -2.947 1.00 0.00 H new ATOM 77 N CYS A 6 2.623 7.606 -5.852 1.00 0.00 N ATOM 78 CA CYS A 6 3.311 6.644 -6.729 1.00 0.00 C ATOM 79 C CYS A 6 3.738 7.190 -8.097 1.00 0.00 C ATOM 80 O CYS A 6 4.702 6.687 -8.670 1.00 0.00 O ATOM 81 CB CYS A 6 2.414 5.418 -6.940 1.00 0.00 C ATOM 82 SG CYS A 6 2.469 4.154 -5.644 1.00 0.00 S ATOM 0 H CYS A 6 1.649 7.363 -5.671 1.00 0.00 H new ATOM 0 HA CYS A 6 4.236 6.393 -6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.384 5.760 -7.041 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.689 4.951 -7.886 1.00 0.00 H new ATOM 87 N CYS A 7 3.028 8.182 -8.641 1.00 0.00 N ATOM 88 CA CYS A 7 3.327 8.750 -9.964 1.00 0.00 C ATOM 89 C CYS A 7 4.257 9.970 -9.868 1.00 0.00 C ATOM 90 O CYS A 7 5.241 10.077 -10.608 1.00 0.00 O ATOM 91 CB CYS A 7 2.007 9.093 -10.670 1.00 0.00 C ATOM 92 SG CYS A 7 2.184 9.693 -12.370 1.00 0.00 S ATOM 0 H CYS A 7 2.229 8.616 -8.179 1.00 0.00 H new ATOM 0 HA CYS A 7 3.865 8.009 -10.555 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.375 8.205 -10.678 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.485 9.851 -10.085 1.00 0.00 H new ATOM 97 N THR A 8 3.956 10.872 -8.926 1.00 0.00 N ATOM 98 CA THR A 8 4.676 12.125 -8.642 1.00 0.00 C ATOM 99 C THR A 8 6.061 11.884 -8.050 1.00 0.00 C ATOM 100 O THR A 8 7.001 12.605 -8.389 1.00 0.00 O ATOM 101 CB THR A 8 3.844 12.986 -7.683 1.00 0.00 C ATOM 102 OG1 THR A 8 3.448 12.176 -6.600 1.00 0.00 O ATOM 103 CG2 THR A 8 2.582 13.537 -8.359 1.00 0.00 C ATOM 0 H THR A 8 3.158 10.742 -8.304 1.00 0.00 H new ATOM 0 HA THR A 8 4.819 12.642 -9.591 1.00 0.00 H new ATOM 0 HB THR A 8 4.454 13.830 -7.360 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.697 12.598 -6.133 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.021 14.141 -7.646 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.866 14.153 -9.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.961 12.709 -8.700 1.00 0.00 H new ATOM 111 N SER A 9 6.204 10.857 -7.220 1.00 0.00 N ATOM 112 CA SER A 9 7.444 10.438 -6.559 1.00 0.00 C ATOM 113 C SER A 9 7.651 8.912 -6.698 1.00 0.00 C ATOM 114 O SER A 9 6.933 8.230 -7.433 1.00 0.00 O ATOM 115 CB SER A 9 7.386 10.862 -5.078 1.00 0.00 C ATOM 116 OG SER A 9 7.423 12.280 -4.931 1.00 0.00 O ATOM 0 H SER A 9 5.416 10.258 -6.974 1.00 0.00 H new ATOM 0 HA SER A 9 8.296 10.922 -7.036 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.474 10.473 -4.624 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.224 10.419 -4.540 1.00 0.00 H new ATOM 0 HG SER A 9 7.383 12.511 -3.980 1.00 0.00 H new ATOM 122 N ILE A 10 8.643 8.347 -6.002 1.00 0.00 N ATOM 123 CA ILE A 10 8.853 6.890 -5.911 1.00 0.00 C ATOM 124 C ILE A 10 7.833 6.251 -4.955 1.00 0.00 C ATOM 125 O ILE A 10 7.547 6.793 -3.884 1.00 0.00 O ATOM 126 CB ILE A 10 10.310 6.602 -5.458 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.375 7.075 -6.477 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.546 5.125 -5.098 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.408 6.302 -7.802 1.00 0.00 C ATOM 0 H ILE A 10 9.331 8.889 -5.480 1.00 0.00 H new ATOM 0 HA ILE A 10 8.700 6.444 -6.894 1.00 0.00 H new ATOM 0 HB ILE A 10 10.433 7.195 -4.552 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.202 8.129 -6.695 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.357 7.004 -6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.582 4.987 -4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.883 4.839 -4.282 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.340 4.501 -5.968 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.188 6.712 -8.443 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.616 5.250 -7.605 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.443 6.393 -8.301 1.00 0.00 H new ATOM 141 N CYS A 11 7.349 5.054 -5.288 1.00 0.00 N ATOM 142 CA CYS A 11 6.746 4.124 -4.322 1.00 0.00 C ATOM 143 C CYS A 11 7.257 2.687 -4.494 1.00 0.00 C ATOM 144 O CYS A 11 7.814 2.320 -5.532 1.00 0.00 O ATOM 145 CB CYS A 11 5.211 4.219 -4.365 1.00 0.00 C ATOM 146 SG CYS A 11 4.376 3.433 -5.769 1.00 0.00 S ATOM 0 H CYS A 11 7.363 4.696 -6.243 1.00 0.00 H new ATOM 0 HA CYS A 11 7.065 4.427 -3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.819 3.779 -3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.937 5.274 -4.355 1.00 0.00 H new ATOM 151 N SER A 12 7.096 1.871 -3.456 1.00 0.00 N ATOM 152 CA SER A 12 7.549 0.473 -3.407 1.00 0.00 C ATOM 153 C SER A 12 6.405 -0.523 -3.628 1.00 0.00 C ATOM 154 O SER A 12 5.234 -0.236 -3.364 1.00 0.00 O ATOM 155 CB SER A 12 8.215 0.193 -2.057 1.00 0.00 C ATOM 156 OG SER A 12 8.712 -1.133 -1.982 1.00 0.00 O ATOM 0 H SER A 12 6.633 2.168 -2.597 1.00 0.00 H new ATOM 0 HA SER A 12 8.263 0.337 -4.219 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.032 0.897 -1.901 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.495 0.358 -1.255 1.00 0.00 H new ATOM 0 HG SER A 12 9.132 -1.276 -1.108 1.00 0.00 H new ATOM 162 N LEU A 13 6.758 -1.752 -4.013 1.00 0.00 N ATOM 163 CA LEU A 13 5.825 -2.880 -4.080 1.00 0.00 C ATOM 164 C LEU A 13 5.268 -3.233 -2.694 1.00 0.00 C ATOM 165 O LEU A 13 4.114 -3.633 -2.576 1.00 0.00 O ATOM 166 CB LEU A 13 6.536 -4.089 -4.703 1.00 0.00 C ATOM 167 CG LEU A 13 7.062 -3.900 -6.144 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.534 -5.264 -6.674 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.030 -3.315 -7.120 1.00 0.00 C ATOM 0 H LEU A 13 7.709 -1.995 -4.290 1.00 0.00 H new ATOM 0 HA LEU A 13 4.978 -2.595 -4.704 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.376 -4.360 -4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.846 -4.933 -4.697 1.00 0.00 H new ATOM 0 HG LEU A 13 7.875 -3.176 -6.089 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.909 -5.149 -7.691 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.330 -5.647 -6.035 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.698 -5.964 -6.672 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.480 -3.215 -8.108 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.168 -3.979 -7.179 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.709 -2.335 -6.766 1.00 0.00 H new ATOM 181 N TYR A 14 6.042 -3.008 -1.632 1.00 0.00 N ATOM 182 CA TYR A 14 5.569 -3.138 -0.250 1.00 0.00 C ATOM 183 C TYR A 14 4.487 -2.103 0.125 1.00 0.00 C ATOM 184 O TYR A 14 3.610 -2.387 0.943 1.00 0.00 O ATOM 185 CB TYR A 14 6.766 -3.022 0.703 1.00 0.00 C ATOM 186 CG TYR A 14 7.791 -4.143 0.620 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.386 -5.493 0.635 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.168 -3.834 0.574 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.343 -6.527 0.578 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.130 -4.863 0.530 1.00 0.00 C ATOM 191 CZ TYR A 14 9.719 -6.215 0.524 1.00 0.00 C ATOM 192 OH TYR A 14 10.645 -7.215 0.483 1.00 0.00 O ATOM 0 H TYR A 14 7.020 -2.729 -1.705 1.00 0.00 H new ATOM 0 HA TYR A 14 5.098 -4.117 -0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.272 -2.077 0.506 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.389 -2.975 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.335 -5.737 0.691 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.486 -2.802 0.573 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.023 -7.559 0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.181 -4.618 0.501 1.00 0.00 H new ATOM 0 HH TYR A 14 11.544 -6.827 0.447 1.00 0.00 H new ATOM 202 N GLN A 15 4.506 -0.925 -0.507 1.00 0.00 N ATOM 203 CA GLN A 15 3.451 0.086 -0.365 1.00 0.00 C ATOM 204 C GLN A 15 2.234 -0.281 -1.221 1.00 0.00 C ATOM 205 O GLN A 15 1.114 -0.154 -0.734 1.00 0.00 O ATOM 206 CB GLN A 15 3.981 1.484 -0.722 1.00 0.00 C ATOM 207 CG GLN A 15 5.040 1.979 0.274 1.00 0.00 C ATOM 208 CD GLN A 15 5.637 3.312 -0.178 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.371 3.374 -1.154 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.330 4.419 0.468 1.00 0.00 N ATOM 0 H GLN A 15 5.258 -0.644 -1.136 1.00 0.00 H new ATOM 0 HA GLN A 15 3.135 0.108 0.678 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.410 1.462 -1.724 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.150 2.190 -0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.591 2.094 1.261 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.831 1.235 0.368 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.719 4.381 1.284 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.704 5.314 0.152 1.00 0.00 H new ATOM 219 N LEU A 16 2.428 -0.824 -2.431 1.00 0.00 N ATOM 220 CA LEU A 16 1.321 -1.421 -3.197 1.00 0.00 C ATOM 221 C LEU A 16 0.637 -2.554 -2.412 1.00 0.00 C ATOM 222 O LEU A 16 -0.589 -2.646 -2.433 1.00 0.00 O ATOM 223 CB LEU A 16 1.795 -1.914 -4.578 1.00 0.00 C ATOM 224 CG LEU A 16 2.440 -0.855 -5.494 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.665 -1.462 -6.883 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.605 0.425 -5.631 1.00 0.00 C ATOM 0 H LEU A 16 3.333 -0.863 -2.899 1.00 0.00 H new ATOM 0 HA LEU A 16 0.581 -0.637 -3.359 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.514 -2.719 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.940 -2.344 -5.100 1.00 0.00 H new ATOM 0 HG LEU A 16 3.383 -0.567 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.121 -0.718 -7.536 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.325 -2.325 -6.800 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.709 -1.775 -7.302 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.119 1.126 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.630 0.180 -6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.473 0.880 -4.649 1.00 0.00 H new ATOM 238 N GLU A 17 1.395 -3.370 -1.670 1.00 0.00 N ATOM 239 CA GLU A 17 0.829 -4.418 -0.822 1.00 0.00 C ATOM 240 C GLU A 17 0.004 -3.850 0.356 1.00 0.00 C ATOM 241 O GLU A 17 -1.005 -4.441 0.746 1.00 0.00 O ATOM 242 CB GLU A 17 1.920 -5.390 -0.353 1.00 0.00 C ATOM 243 CG GLU A 17 1.292 -6.634 0.297 1.00 0.00 C ATOM 244 CD GLU A 17 2.271 -7.806 0.437 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.393 -7.619 0.962 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.886 -8.937 0.050 1.00 0.00 O ATOM 0 H GLU A 17 2.413 -3.320 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 17 0.123 -4.982 -1.432 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.538 -5.688 -1.200 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.576 -4.892 0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.912 -6.367 1.283 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.437 -6.954 -0.298 1.00 0.00 H new ATOM 253 N ASN A 18 0.367 -2.680 0.890 1.00 0.00 N ATOM 254 CA ASN A 18 -0.432 -1.964 1.889 1.00 0.00 C ATOM 255 C ASN A 18 -1.760 -1.417 1.311 1.00 0.00 C ATOM 256 O ASN A 18 -2.718 -1.209 2.054 1.00 0.00 O ATOM 257 CB ASN A 18 0.425 -0.845 2.504 1.00 0.00 C ATOM 258 CG ASN A 18 -0.280 -0.143 3.661 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.448 -0.699 4.742 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.718 1.091 3.476 1.00 0.00 N ATOM 0 H ASN A 18 1.231 -2.199 0.639 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.723 -2.669 2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.367 -1.265 2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.670 -0.114 1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.196 1.581 4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.578 1.552 2.577 1.00 0.00 H new ATOM 267 N TYR A 19 -1.838 -1.194 -0.005 1.00 0.00 N ATOM 268 CA TYR A 19 -3.033 -0.730 -0.717 1.00 0.00 C ATOM 269 C TYR A 19 -3.979 -1.877 -1.151 1.00 0.00 C ATOM 270 O TYR A 19 -5.081 -1.615 -1.644 1.00 0.00 O ATOM 271 CB TYR A 19 -2.594 0.110 -1.926 1.00 0.00 C ATOM 272 CG TYR A 19 -1.616 1.257 -1.687 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.552 1.944 -0.455 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.771 1.650 -2.742 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.623 2.987 -0.271 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.162 2.692 -2.567 1.00 0.00 C ATOM 277 CZ TYR A 19 0.242 3.362 -1.324 1.00 0.00 C ATOM 278 OH TYR A 19 1.138 4.373 -1.143 1.00 0.00 O ATOM 0 H TYR A 19 -1.042 -1.337 -0.626 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.616 -0.123 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.145 -0.564 -2.655 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.490 0.526 -2.386 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.218 1.669 0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.838 1.148 -3.696 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.572 3.501 0.677 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.814 2.978 -3.379 1.00 0.00 H new ATOM 0 HH TYR A 19 1.656 4.502 -1.965 1.00 0.00 H new ATOM 288 N CYS A 20 -3.582 -3.142 -0.954 1.00 0.00 N ATOM 289 CA CYS A 20 -4.467 -4.307 -1.115 1.00 0.00 C ATOM 290 C CYS A 20 -5.607 -4.324 -0.079 1.00 0.00 C ATOM 291 O CYS A 20 -5.482 -3.752 1.011 1.00 0.00 O ATOM 292 CB CYS A 20 -3.662 -5.608 -1.025 1.00 0.00 C ATOM 293 SG CYS A 20 -2.258 -5.757 -2.159 1.00 0.00 S ATOM 0 H CYS A 20 -2.632 -3.388 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.921 -4.227 -2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.292 -5.712 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.339 -6.443 -1.205 1.00 0.00 H new ATOM 352 N ASN B 3 11.335 -0.500 -6.343 1.00 0.00 N ATOM 353 CA ASN B 3 10.701 0.785 -6.047 1.00 0.00 C ATOM 354 C ASN B 3 10.887 1.756 -7.220 1.00 0.00 C ATOM 355 O ASN B 3 11.972 1.847 -7.799 1.00 0.00 O ATOM 356 CB ASN B 3 11.224 1.351 -4.717 1.00 0.00 C ATOM 357 CG ASN B 3 12.719 1.680 -4.719 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.113 2.834 -4.838 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.597 0.702 -4.577 1.00 0.00 N ATOM 0 HA ASN B 3 9.628 0.638 -5.925 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.665 2.255 -4.475 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.023 0.630 -3.924 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.595 0.910 -4.567 1.00 0.00 H new ATOM 0 HD22 ASN B 3 13.276 -0.261 -4.477 1.00 0.00 H new ATOM 366 N GLN B 4 9.799 2.406 -7.632 1.00 0.00 N ATOM 367 CA GLN B 4 9.665 3.015 -8.962 1.00 0.00 C ATOM 368 C GLN B 4 8.680 4.197 -8.968 1.00 0.00 C ATOM 369 O GLN B 4 7.881 4.352 -8.049 1.00 0.00 O ATOM 370 CB GLN B 4 9.169 1.943 -9.965 1.00 0.00 C ATOM 371 CG GLN B 4 10.106 0.738 -10.178 1.00 0.00 C ATOM 372 CD GLN B 4 9.633 -0.164 -11.323 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.208 -0.191 -12.404 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.567 -0.921 -11.143 1.00 0.00 N ATOM 0 H GLN B 4 8.973 2.528 -7.046 1.00 0.00 H new ATOM 0 HA GLN B 4 10.645 3.396 -9.249 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.203 1.572 -9.623 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.002 2.424 -10.929 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.113 1.096 -10.391 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.162 0.156 -9.258 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.078 -0.909 -10.248 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.232 -1.518 -11.899 1.00 0.00 H new ATOM 383 N HIS B 5 8.693 4.998 -10.041 1.00 0.00 N ATOM 384 CA HIS B 5 7.538 5.812 -10.429 1.00 0.00 C ATOM 385 C HIS B 5 6.553 4.922 -11.214 1.00 0.00 C ATOM 386 O HIS B 5 6.951 4.211 -12.143 1.00 0.00 O ATOM 387 CB HIS B 5 7.966 6.993 -11.319 1.00 0.00 C ATOM 388 CG HIS B 5 8.645 8.138 -10.610 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.053 9.330 -10.256 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.978 8.249 -10.323 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.008 10.134 -9.761 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.204 9.517 -9.772 1.00 0.00 N ATOM 0 H HIS B 5 9.498 5.099 -10.659 1.00 0.00 H new ATOM 0 HA HIS B 5 7.070 6.212 -9.529 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.639 6.617 -12.089 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.083 7.378 -11.828 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.064 9.561 -10.353 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.727 7.490 -10.492 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.839 11.139 -9.403 1.00 0.00 H new ATOM 400 N LEU B 6 5.267 4.980 -10.859 1.00 0.00 N ATOM 401 CA LEU B 6 4.183 4.195 -11.448 1.00 0.00 C ATOM 402 C LEU B 6 2.937 5.080 -11.578 1.00 0.00 C ATOM 403 O LEU B 6 2.495 5.677 -10.600 1.00 0.00 O ATOM 404 CB LEU B 6 3.906 2.978 -10.544 1.00 0.00 C ATOM 405 CG LEU B 6 4.961 1.854 -10.585 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.648 0.834 -9.483 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.986 1.139 -11.945 1.00 0.00 C ATOM 0 H LEU B 6 4.940 5.603 -10.121 1.00 0.00 H new ATOM 0 HA LEU B 6 4.458 3.839 -12.441 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.815 3.327 -9.515 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.941 2.555 -10.823 1.00 0.00 H new ATOM 0 HG LEU B 6 5.941 2.305 -10.428 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.390 0.035 -9.505 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.675 1.328 -8.512 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.656 0.413 -9.648 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.743 0.355 -11.930 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.009 0.697 -12.142 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.223 1.858 -12.730 1.00 0.00 H new ATOM 419 N CYS B 7 2.364 5.151 -12.779 1.00 0.00 N ATOM 420 CA CYS B 7 1.251 6.039 -13.130 1.00 0.00 C ATOM 421 C CYS B 7 0.140 5.268 -13.850 1.00 0.00 C ATOM 422 O CYS B 7 0.417 4.374 -14.654 1.00 0.00 O ATOM 423 CB CYS B 7 1.784 7.154 -14.045 1.00 0.00 C ATOM 424 SG CYS B 7 3.122 8.182 -13.374 1.00 0.00 S ATOM 0 H CYS B 7 2.670 4.574 -13.562 1.00 0.00 H new ATOM 0 HA CYS B 7 0.831 6.463 -12.218 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.136 6.697 -14.970 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.952 7.807 -14.308 1.00 0.00 H new ATOM 429 N GLY B 8 -1.120 5.637 -13.591 1.00 0.00 N ATOM 430 CA GLY B 8 -2.292 5.227 -14.376 1.00 0.00 C ATOM 431 C GLY B 8 -2.462 3.713 -14.491 1.00 0.00 C ATOM 432 O GLY B 8 -2.434 2.986 -13.497 1.00 0.00 O ATOM 0 H GLY B 8 -1.360 6.246 -12.808 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.188 5.650 -13.921 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.213 5.651 -15.377 1.00 0.00 H new ATOM 436 N SER B 9 -2.618 3.229 -15.720 1.00 0.00 N ATOM 437 CA SER B 9 -2.790 1.807 -16.037 1.00 0.00 C ATOM 438 C SER B 9 -1.587 0.953 -15.617 1.00 0.00 C ATOM 439 O SER B 9 -1.761 -0.187 -15.189 1.00 0.00 O ATOM 440 CB SER B 9 -3.060 1.652 -17.544 1.00 0.00 C ATOM 441 OG SER B 9 -2.089 2.343 -18.326 1.00 0.00 O ATOM 0 H SER B 9 -2.629 3.827 -16.547 1.00 0.00 H new ATOM 0 HA SER B 9 -3.641 1.441 -15.463 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.055 0.594 -17.808 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.054 2.034 -17.777 1.00 0.00 H new ATOM 0 HG SER B 9 -2.289 2.222 -19.278 1.00 0.00 H new ATOM 447 N HIS B 10 -0.368 1.500 -15.645 1.00 0.00 N ATOM 448 CA HIS B 10 0.839 0.809 -15.182 1.00 0.00 C ATOM 449 C HIS B 10 0.831 0.628 -13.653 1.00 0.00 C ATOM 450 O HIS B 10 1.170 -0.448 -13.158 1.00 0.00 O ATOM 451 CB HIS B 10 2.078 1.594 -15.641 1.00 0.00 C ATOM 452 CG HIS B 10 2.108 1.893 -17.121 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.290 3.130 -17.700 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.945 0.995 -18.144 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.250 2.976 -19.035 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.045 1.687 -19.360 1.00 0.00 N ATOM 0 H HIS B 10 -0.190 2.442 -15.992 1.00 0.00 H new ATOM 0 HA HIS B 10 0.865 -0.189 -15.619 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.123 2.534 -15.091 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.971 1.027 -15.378 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.769 -0.065 -18.033 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.367 3.778 -19.749 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.976 1.293 -20.298 1.00 0.00 H new ATOM 464 N LEU B 11 0.376 1.641 -12.904 1.00 0.00 N ATOM 465 CA LEU B 11 0.154 1.539 -11.459 1.00 0.00 C ATOM 466 C LEU B 11 -0.965 0.539 -11.138 1.00 0.00 C ATOM 467 O LEU B 11 -0.773 -0.311 -10.272 1.00 0.00 O ATOM 468 CB LEU B 11 -0.125 2.940 -10.884 1.00 0.00 C ATOM 469 CG LEU B 11 -0.404 2.989 -9.367 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.718 2.390 -8.510 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.614 4.453 -8.957 1.00 0.00 C ATOM 0 H LEU B 11 0.151 2.559 -13.288 1.00 0.00 H new ATOM 0 HA LEU B 11 1.053 1.151 -10.981 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.731 3.580 -11.100 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.981 3.365 -11.408 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.291 2.381 -9.187 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.448 2.461 -7.456 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.861 1.343 -8.778 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.643 2.939 -8.686 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.813 4.506 -7.887 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.283 5.028 -9.189 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.461 4.866 -9.504 1.00 0.00 H new ATOM 483 N VAL B 12 -2.093 0.593 -11.857 1.00 0.00 N ATOM 484 CA VAL B 12 -3.207 -0.366 -11.692 1.00 0.00 C ATOM 485 C VAL B 12 -2.756 -1.811 -11.960 1.00 0.00 C ATOM 486 O VAL B 12 -3.098 -2.703 -11.188 1.00 0.00 O ATOM 487 CB VAL B 12 -4.430 -0.005 -12.574 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.519 -1.091 -12.584 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.086 1.299 -12.097 1.00 0.00 C ATOM 0 H VAL B 12 -2.265 1.301 -12.571 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.521 -0.294 -10.651 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.030 0.099 -13.583 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.345 -0.773 -13.221 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.102 -2.021 -12.969 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.884 -1.250 -11.569 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.941 1.530 -12.732 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.421 1.182 -11.066 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.362 2.112 -12.153 1.00 0.00 H new ATOM 499 N GLU B 13 -1.962 -2.037 -13.009 1.00 0.00 N ATOM 500 CA GLU B 13 -1.412 -3.351 -13.345 1.00 0.00 C ATOM 501 C GLU B 13 -0.442 -3.849 -12.264 1.00 0.00 C ATOM 502 O GLU B 13 -0.571 -4.983 -11.802 1.00 0.00 O ATOM 503 CB GLU B 13 -0.718 -3.277 -14.714 1.00 0.00 C ATOM 504 CG GLU B 13 -0.273 -4.652 -15.219 1.00 0.00 C ATOM 505 CD GLU B 13 0.278 -4.565 -16.650 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.495 -4.308 -16.822 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.498 -4.767 -17.614 1.00 0.00 O ATOM 0 H GLU B 13 -1.680 -1.302 -13.657 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.230 -4.070 -13.394 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.398 -2.829 -15.439 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.150 -2.621 -14.643 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.492 -5.056 -14.556 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.116 -5.343 -15.192 1.00 0.00 H new ATOM 514 N ALA B 14 0.497 -3.009 -11.821 1.00 0.00 N ATOM 515 CA ALA B 14 1.459 -3.366 -10.770 1.00 0.00 C ATOM 516 C ALA B 14 0.753 -3.709 -9.447 1.00 0.00 C ATOM 517 O ALA B 14 1.025 -4.748 -8.837 1.00 0.00 O ATOM 518 CB ALA B 14 2.452 -2.206 -10.608 1.00 0.00 C ATOM 0 H ALA B 14 0.613 -2.061 -12.180 1.00 0.00 H new ATOM 0 HA ALA B 14 2.001 -4.266 -11.060 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.176 -2.452 -9.831 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.974 -2.040 -11.550 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.912 -1.301 -10.328 1.00 0.00 H new ATOM 524 N LEU B 15 -0.201 -2.870 -9.037 1.00 0.00 N ATOM 525 CA LEU B 15 -1.023 -3.061 -7.843 1.00 0.00 C ATOM 526 C LEU B 15 -1.815 -4.372 -7.918 1.00 0.00 C ATOM 527 O LEU B 15 -1.711 -5.201 -7.017 1.00 0.00 O ATOM 528 CB LEU B 15 -1.909 -1.816 -7.703 1.00 0.00 C ATOM 529 CG LEU B 15 -2.854 -1.796 -6.493 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.128 -1.981 -5.159 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.603 -0.455 -6.486 1.00 0.00 C ATOM 0 H LEU B 15 -0.428 -2.014 -9.543 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.409 -3.162 -6.948 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.264 -0.939 -7.650 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.508 -1.717 -8.608 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.540 -2.637 -6.594 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.852 -1.957 -4.344 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.610 -2.940 -5.156 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.404 -1.178 -5.024 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.280 -0.421 -5.633 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.885 0.362 -6.412 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.175 -0.353 -7.408 1.00 0.00 H new ATOM 543 N TYR B 16 -2.516 -4.619 -9.026 1.00 0.00 N ATOM 544 CA TYR B 16 -3.213 -5.885 -9.275 1.00 0.00 C ATOM 545 C TYR B 16 -2.289 -7.113 -9.179 1.00 0.00 C ATOM 546 O TYR B 16 -2.659 -8.114 -8.568 1.00 0.00 O ATOM 547 CB TYR B 16 -3.899 -5.829 -10.649 1.00 0.00 C ATOM 548 CG TYR B 16 -4.508 -7.150 -11.088 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.630 -7.673 -10.411 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.926 -7.876 -12.148 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.170 -8.915 -10.792 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.463 -9.119 -12.533 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.586 -9.643 -11.857 1.00 0.00 C ATOM 554 OH TYR B 16 -6.104 -10.849 -12.233 1.00 0.00 O ATOM 0 H TYR B 16 -2.618 -3.942 -9.782 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.959 -6.006 -8.490 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.681 -5.071 -10.623 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.171 -5.510 -11.395 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.075 -7.119 -9.598 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.066 -7.477 -12.666 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.029 -9.313 -10.273 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.016 -9.672 -13.346 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.583 -11.210 -12.980 1.00 0.00 H new ATOM 564 N LEU B 17 -1.077 -7.032 -9.734 1.00 0.00 N ATOM 565 CA LEU B 17 -0.104 -8.133 -9.727 1.00 0.00 C ATOM 566 C LEU B 17 0.547 -8.353 -8.354 1.00 0.00 C ATOM 567 O LEU B 17 0.835 -9.499 -8.005 1.00 0.00 O ATOM 568 CB LEU B 17 0.957 -7.904 -10.822 1.00 0.00 C ATOM 569 CG LEU B 17 0.438 -8.063 -12.268 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.530 -7.607 -13.248 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.026 -9.506 -12.593 1.00 0.00 C ATOM 0 H LEU B 17 -0.738 -6.194 -10.206 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.651 -9.050 -9.945 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.368 -6.901 -10.706 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.777 -8.605 -10.666 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.454 -7.444 -12.367 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.170 -7.717 -14.271 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.774 -6.562 -13.060 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.422 -8.219 -13.110 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.331 -9.560 -13.622 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.885 -10.166 -12.472 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.769 -9.818 -11.916 1.00 0.00 H new ATOM 583 N VAL B 18 0.723 -7.296 -7.559 1.00 0.00 N ATOM 584 CA VAL B 18 1.158 -7.397 -6.154 1.00 0.00 C ATOM 585 C VAL B 18 0.060 -8.035 -5.293 1.00 0.00 C ATOM 586 O VAL B 18 0.343 -8.932 -4.500 1.00 0.00 O ATOM 587 CB VAL B 18 1.582 -6.024 -5.581 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.731 -6.025 -4.051 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.940 -5.607 -6.181 1.00 0.00 C ATOM 0 H VAL B 18 0.568 -6.337 -7.869 1.00 0.00 H new ATOM 0 HA VAL B 18 2.037 -8.041 -6.128 1.00 0.00 H new ATOM 0 HB VAL B 18 0.788 -5.327 -5.847 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.030 -5.032 -3.714 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.779 -6.292 -3.593 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.490 -6.751 -3.760 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.235 -4.639 -5.775 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.694 -6.352 -5.928 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.852 -5.534 -7.265 1.00 0.00 H new ATOM 599 N CYS B 19 -1.193 -7.598 -5.450 1.00 0.00 N ATOM 600 CA CYS B 19 -2.304 -8.063 -4.609 1.00 0.00 C ATOM 601 C CYS B 19 -2.803 -9.461 -4.986 1.00 0.00 C ATOM 602 O CYS B 19 -3.181 -10.228 -4.098 1.00 0.00 O ATOM 603 CB CYS B 19 -3.451 -7.045 -4.649 1.00 0.00 C ATOM 604 SG CYS B 19 -2.994 -5.408 -4.021 1.00 0.00 S ATOM 0 H CYS B 19 -1.466 -6.917 -6.158 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.922 -8.144 -3.591 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.801 -6.946 -5.676 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.286 -7.429 -4.063 1.00 0.00 H new ATOM 609 N GLY B 20 -2.795 -9.810 -6.275 1.00 0.00 N ATOM 610 CA GLY B 20 -3.324 -11.076 -6.791 1.00 0.00 C ATOM 611 C GLY B 20 -4.827 -11.195 -6.529 1.00 0.00 C ATOM 612 O GLY B 20 -5.589 -10.261 -6.792 1.00 0.00 O ATOM 0 H GLY B 20 -2.413 -9.208 -7.005 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -3.132 -11.144 -7.862 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.803 -11.910 -6.320 1.00 0.00 H new ATOM 616 N GLU B 21 -5.250 -12.334 -5.979 1.00 0.00 N ATOM 617 CA GLU B 21 -6.647 -12.634 -5.635 1.00 0.00 C ATOM 618 C GLU B 21 -7.224 -11.714 -4.534 1.00 0.00 C ATOM 619 O GLU B 21 -8.446 -11.579 -4.423 1.00 0.00 O ATOM 620 CB GLU B 21 -6.725 -14.122 -5.238 1.00 0.00 C ATOM 621 CG GLU B 21 -8.154 -14.672 -5.147 1.00 0.00 C ATOM 622 CD GLU B 21 -8.140 -16.190 -4.919 1.00 0.00 C ATOM 623 OE1 GLU B 21 -8.081 -16.634 -3.750 1.00 0.00 O ATOM 624 OE2 GLU B 21 -8.196 -16.954 -5.913 1.00 0.00 O ATOM 0 H GLU B 21 -4.614 -13.098 -5.753 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.271 -12.437 -6.507 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.166 -14.711 -5.965 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.234 -14.256 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.686 -14.182 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.696 -14.442 -6.064 1.00 0.00 H new ATOM 631 N ARG B 22 -6.365 -11.056 -3.740 1.00 0.00 N ATOM 632 CA ARG B 22 -6.778 -10.215 -2.602 1.00 0.00 C ATOM 633 C ARG B 22 -7.601 -8.983 -3.012 1.00 0.00 C ATOM 634 O ARG B 22 -8.461 -8.546 -2.243 1.00 0.00 O ATOM 635 CB ARG B 22 -5.541 -9.769 -1.797 1.00 0.00 C ATOM 636 CG ARG B 22 -4.791 -10.955 -1.165 1.00 0.00 C ATOM 637 CD ARG B 22 -3.541 -10.530 -0.380 1.00 0.00 C ATOM 638 NE ARG B 22 -2.409 -10.194 -1.267 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.185 -9.860 -0.866 1.00 0.00 C ATOM 640 NH1 ARG B 22 -0.861 -9.732 0.400 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.215 -9.644 -1.722 1.00 0.00 N ATOM 0 H ARG B 22 -5.354 -11.092 -3.870 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.430 -10.835 -1.986 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.863 -9.222 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.851 -9.079 -1.012 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.467 -11.490 -0.498 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.500 -11.653 -1.950 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.781 -9.667 0.242 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.246 -11.335 0.293 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.580 -10.220 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.561 -9.891 1.124 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.091 -9.474 0.659 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.390 -9.731 -2.723 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.714 -9.389 -1.386 1.00 0.00 H new ATOM 655 N GLY B 23 -7.347 -8.415 -4.199 1.00 0.00 N ATOM 656 CA GLY B 23 -7.930 -7.142 -4.654 1.00 0.00 C ATOM 657 C GLY B 23 -7.295 -5.920 -3.977 1.00 0.00 C ATOM 658 O GLY B 23 -6.403 -6.057 -3.138 1.00 0.00 O ATOM 0 H GLY B 23 -6.719 -8.835 -4.884 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.808 -7.057 -5.734 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.001 -7.146 -4.454 1.00 0.00 H new ATOM 662 N PHE B 24 -7.747 -4.718 -4.347 1.00 0.00 N ATOM 663 CA PHE B 24 -7.124 -3.448 -3.954 1.00 0.00 C ATOM 664 C PHE B 24 -8.087 -2.247 -3.953 1.00 0.00 C ATOM 665 O PHE B 24 -9.181 -2.297 -4.529 1.00 0.00 O ATOM 666 CB PHE B 24 -5.935 -3.173 -4.888 1.00 0.00 C ATOM 667 CG PHE B 24 -6.296 -3.026 -6.358 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.690 -1.777 -6.874 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.244 -4.144 -7.214 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.035 -1.643 -8.229 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.589 -4.010 -8.571 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.986 -2.761 -9.078 1.00 0.00 C ATOM 0 H PHE B 24 -8.570 -4.597 -4.938 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.798 -3.559 -2.920 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.436 -2.262 -4.559 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.215 -3.985 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.727 -0.916 -6.223 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.939 -5.105 -6.828 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.338 -0.682 -8.618 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.549 -4.869 -9.225 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.253 -2.661 -10.120 1.00 0.00 H new ATOM 682 N PHE B 25 -7.632 -1.149 -3.338 1.00 0.00 N ATOM 683 CA PHE B 25 -8.223 0.190 -3.424 1.00 0.00 C ATOM 684 C PHE B 25 -7.312 1.120 -4.246 1.00 0.00 C ATOM 685 O PHE B 25 -6.085 1.014 -4.184 1.00 0.00 O ATOM 686 CB PHE B 25 -8.431 0.731 -2.000 1.00 0.00 C ATOM 687 CG PHE B 25 -9.034 2.124 -1.950 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.387 2.322 -2.289 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.239 3.227 -1.588 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.942 3.612 -2.263 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.796 4.517 -1.562 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.147 4.710 -1.897 1.00 0.00 C ATOM 0 H PHE B 25 -6.805 -1.171 -2.741 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.187 0.142 -3.930 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.079 0.046 -1.453 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.471 0.743 -1.483 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.000 1.478 -2.570 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.200 3.082 -1.330 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.980 3.759 -2.524 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.184 5.362 -1.284 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.573 5.702 -1.873 1.00 0.00 H new