USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 X(o=0,f=-0.4) USER MOD Single : A 8 THR OG1 : rot -58:sc= 1.23 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0752 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= -0.0525 X(o=-0.052,f=-0.052) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0.719 K(o=0.72,f=-0.28) USER MOD Single : B 5 HIS : no HE2:sc= 0.507 K(o=0.51,f=-1.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0347 X(o=-0.035,f=-0.035) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 9.435 -6.781 2.581 1.00 0.00 N ATOM 11 CA ILE A 2 10.101 -7.847 1.795 1.00 0.00 C ATOM 12 C ILE A 2 10.774 -7.378 0.500 1.00 0.00 C ATOM 13 O ILE A 2 11.938 -7.701 0.259 1.00 0.00 O ATOM 14 CB ILE A 2 9.083 -8.993 1.537 1.00 0.00 C ATOM 15 CG1 ILE A 2 9.656 -10.191 0.735 1.00 0.00 C ATOM 16 CG2 ILE A 2 7.743 -8.529 0.951 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.552 -10.174 -0.796 1.00 0.00 C ATOM 0 HA ILE A 2 10.935 -8.208 2.397 1.00 0.00 H new ATOM 0 HB ILE A 2 8.876 -9.360 2.542 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.711 -10.286 0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.158 -11.094 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.093 -9.391 0.802 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.267 -7.830 1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.916 -8.036 -0.006 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.999 -11.082 -1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.503 -10.124 -1.089 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.080 -9.304 -1.187 1.00 0.00 H new ATOM 29 N VAL A 3 10.073 -6.580 -0.312 1.00 0.00 N ATOM 30 CA VAL A 3 10.539 -6.185 -1.658 1.00 0.00 C ATOM 31 C VAL A 3 11.733 -5.225 -1.656 1.00 0.00 C ATOM 32 O VAL A 3 12.463 -5.169 -2.646 1.00 0.00 O ATOM 33 CB VAL A 3 9.409 -5.618 -2.541 1.00 0.00 C ATOM 34 CG1 VAL A 3 8.356 -6.683 -2.856 1.00 0.00 C ATOM 35 CG2 VAL A 3 8.713 -4.402 -1.917 1.00 0.00 C ATOM 0 H VAL A 3 9.166 -6.186 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 3 10.885 -7.122 -2.095 1.00 0.00 H new ATOM 0 HB VAL A 3 9.896 -5.296 -3.462 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.575 -6.249 -3.480 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.825 -7.512 -3.386 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.918 -7.047 -1.927 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.928 -4.049 -2.586 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.274 -4.685 -0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 3 9.441 -3.606 -1.761 1.00 0.00 H new ATOM 45 N GLU A 4 11.982 -4.504 -0.560 1.00 0.00 N ATOM 46 CA GLU A 4 13.140 -3.600 -0.459 1.00 0.00 C ATOM 47 C GLU A 4 14.380 -4.287 0.129 1.00 0.00 C ATOM 48 O GLU A 4 15.504 -3.915 -0.215 1.00 0.00 O ATOM 49 CB GLU A 4 12.752 -2.300 0.281 1.00 0.00 C ATOM 50 CG GLU A 4 12.926 -2.346 1.808 1.00 0.00 C ATOM 51 CD GLU A 4 12.161 -1.199 2.490 1.00 0.00 C ATOM 52 OE1 GLU A 4 12.687 -0.061 2.564 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.016 -1.433 2.950 1.00 0.00 O ATOM 0 H GLU A 4 11.397 -4.526 0.275 1.00 0.00 H new ATOM 0 HA GLU A 4 13.433 -3.319 -1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 4 13.354 -1.481 -0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.711 -2.068 0.056 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.568 -3.302 2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.985 -2.280 2.058 1.00 0.00 H new ATOM 60 N GLN A 5 14.199 -5.302 0.982 1.00 0.00 N ATOM 61 CA GLN A 5 15.272 -5.898 1.783 1.00 0.00 C ATOM 62 C GLN A 5 16.358 -6.590 0.948 1.00 0.00 C ATOM 63 O GLN A 5 17.534 -6.513 1.305 1.00 0.00 O ATOM 64 CB GLN A 5 14.658 -6.878 2.795 1.00 0.00 C ATOM 65 CG GLN A 5 13.809 -6.206 3.896 1.00 0.00 C ATOM 66 CD GLN A 5 14.611 -5.365 4.896 1.00 0.00 C ATOM 67 OE1 GLN A 5 15.833 -5.323 4.916 1.00 0.00 O ATOM 68 NE2 GLN A 5 13.946 -4.655 5.784 1.00 0.00 N ATOM 0 H GLN A 5 13.290 -5.738 1.137 1.00 0.00 H new ATOM 0 HA GLN A 5 15.779 -5.083 2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 5 14.035 -7.593 2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.461 -7.445 3.267 1.00 0.00 H new ATOM 0 HG2 GLN A 5 13.062 -5.569 3.422 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.269 -6.979 4.442 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.926 -4.672 5.790 1.00 0.00 H new ATOM 0 HE22 GLN A 5 14.451 -4.089 6.466 1.00 0.00 H new ATOM 77 N CYS A 6 15.985 -7.227 -0.172 1.00 0.00 N ATOM 78 CA CYS A 6 16.944 -7.840 -1.104 1.00 0.00 C ATOM 79 C CYS A 6 17.201 -7.001 -2.373 1.00 0.00 C ATOM 80 O CYS A 6 18.143 -7.276 -3.117 1.00 0.00 O ATOM 81 CB CYS A 6 16.520 -9.271 -1.439 1.00 0.00 C ATOM 82 SG CYS A 6 17.923 -10.329 -1.890 1.00 0.00 S ATOM 0 H CYS A 6 15.011 -7.332 -0.457 1.00 0.00 H new ATOM 0 HA CYS A 6 17.905 -7.871 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.005 -9.703 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 6 15.806 -9.251 -2.262 1.00 0.00 H new ATOM 87 N CYS A 7 16.380 -5.978 -2.637 1.00 0.00 N ATOM 88 CA CYS A 7 16.596 -5.075 -3.768 1.00 0.00 C ATOM 89 C CYS A 7 17.609 -3.964 -3.417 1.00 0.00 C ATOM 90 O CYS A 7 18.519 -3.678 -4.197 1.00 0.00 O ATOM 91 CB CYS A 7 15.233 -4.552 -4.238 1.00 0.00 C ATOM 92 SG CYS A 7 15.279 -3.649 -5.812 1.00 0.00 S ATOM 0 H CYS A 7 15.556 -5.756 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 7 17.053 -5.608 -4.602 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.548 -5.394 -4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.824 -3.897 -3.469 1.00 0.00 H new ATOM 97 N THR A 8 17.513 -3.395 -2.209 1.00 0.00 N ATOM 98 CA THR A 8 18.381 -2.301 -1.709 1.00 0.00 C ATOM 99 C THR A 8 19.591 -2.787 -0.894 1.00 0.00 C ATOM 100 O THR A 8 20.575 -2.054 -0.756 1.00 0.00 O ATOM 101 CB THR A 8 17.588 -1.275 -0.875 1.00 0.00 C ATOM 102 OG1 THR A 8 17.178 -1.822 0.358 1.00 0.00 O ATOM 103 CG2 THR A 8 16.338 -0.758 -1.588 1.00 0.00 C ATOM 0 H THR A 8 16.812 -3.685 -1.527 1.00 0.00 H new ATOM 0 HA THR A 8 18.765 -1.824 -2.611 1.00 0.00 H new ATOM 0 HB THR A 8 18.277 -0.445 -0.721 1.00 0.00 H new ATOM 0 HG1 THR A 8 16.625 -2.615 0.196 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.825 -0.040 -0.948 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.626 -0.273 -2.521 1.00 0.00 H new ATOM 0 HG23 THR A 8 15.671 -1.593 -1.804 1.00 0.00 H new ATOM 111 N SER A 9 19.551 -4.024 -0.387 1.00 0.00 N ATOM 112 CA SER A 9 20.626 -4.697 0.362 1.00 0.00 C ATOM 113 C SER A 9 20.690 -6.193 0.004 1.00 0.00 C ATOM 114 O SER A 9 19.978 -6.643 -0.893 1.00 0.00 O ATOM 115 CB SER A 9 20.409 -4.486 1.870 1.00 0.00 C ATOM 116 OG SER A 9 21.601 -4.765 2.596 1.00 0.00 O ATOM 0 H SER A 9 18.727 -4.616 -0.492 1.00 0.00 H new ATOM 0 HA SER A 9 21.585 -4.260 0.085 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.096 -3.459 2.057 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.605 -5.133 2.220 1.00 0.00 H new ATOM 0 HG SER A 9 21.442 -4.623 3.553 1.00 0.00 H new ATOM 122 N ILE A 10 21.541 -6.972 0.674 1.00 0.00 N ATOM 123 CA ILE A 10 21.772 -8.398 0.376 1.00 0.00 C ATOM 124 C ILE A 10 20.809 -9.331 1.134 1.00 0.00 C ATOM 125 O ILE A 10 20.365 -9.006 2.238 1.00 0.00 O ATOM 126 CB ILE A 10 23.260 -8.777 0.585 1.00 0.00 C ATOM 127 CG1 ILE A 10 23.734 -8.540 2.039 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.126 -7.992 -0.419 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.110 -9.135 2.353 1.00 0.00 C ATOM 0 H ILE A 10 22.102 -6.629 1.454 1.00 0.00 H new ATOM 0 HA ILE A 10 21.545 -8.546 -0.680 1.00 0.00 H new ATOM 0 HB ILE A 10 23.368 -9.846 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.762 -7.467 2.230 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.001 -8.967 2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.175 -8.254 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 10 23.823 -8.244 -1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 23.994 -6.923 -0.255 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.369 -8.925 3.391 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.085 -10.213 2.196 1.00 0.00 H new ATOM 0 HD13 ILE A 10 25.857 -8.690 1.696 1.00 0.00 H new ATOM 141 N CYS A 11 20.505 -10.514 0.577 1.00 0.00 N ATOM 142 CA CYS A 11 19.711 -11.554 1.255 1.00 0.00 C ATOM 143 C CYS A 11 20.193 -12.993 0.992 1.00 0.00 C ATOM 144 O CYS A 11 20.748 -13.309 -0.064 1.00 0.00 O ATOM 145 CB CYS A 11 18.214 -11.402 0.927 1.00 0.00 C ATOM 146 SG CYS A 11 17.659 -11.957 -0.710 1.00 0.00 S ATOM 0 H CYS A 11 20.804 -10.778 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 11 19.863 -11.390 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 11 17.647 -11.950 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 11 17.951 -10.350 1.033 1.00 0.00 H new ATOM 151 N SER A 12 19.937 -13.883 1.952 1.00 0.00 N ATOM 152 CA SER A 12 20.154 -15.338 1.885 1.00 0.00 C ATOM 153 C SER A 12 18.850 -16.100 2.149 1.00 0.00 C ATOM 154 O SER A 12 17.839 -15.500 2.520 1.00 0.00 O ATOM 155 CB SER A 12 21.220 -15.743 2.909 1.00 0.00 C ATOM 156 OG SER A 12 20.738 -15.506 4.223 1.00 0.00 O ATOM 0 H SER A 12 19.550 -13.596 2.851 1.00 0.00 H new ATOM 0 HA SER A 12 20.496 -15.595 0.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.472 -16.797 2.788 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.135 -15.175 2.739 1.00 0.00 H new ATOM 0 HG SER A 12 21.422 -15.768 4.874 1.00 0.00 H new ATOM 162 N LEU A 13 18.852 -17.431 2.011 1.00 0.00 N ATOM 163 CA LEU A 13 17.678 -18.285 2.249 1.00 0.00 C ATOM 164 C LEU A 13 17.095 -18.076 3.664 1.00 0.00 C ATOM 165 O LEU A 13 15.878 -18.027 3.838 1.00 0.00 O ATOM 166 CB LEU A 13 18.054 -19.766 2.047 1.00 0.00 C ATOM 167 CG LEU A 13 18.257 -20.219 0.587 1.00 0.00 C ATOM 168 CD1 LEU A 13 19.511 -19.648 -0.077 1.00 0.00 C ATOM 169 CD2 LEU A 13 18.370 -21.741 0.548 1.00 0.00 C ATOM 0 H LEU A 13 19.680 -17.954 1.727 1.00 0.00 H new ATOM 0 HA LEU A 13 16.910 -18.002 1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.972 -19.966 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.273 -20.383 2.493 1.00 0.00 H new ATOM 0 HG LEU A 13 17.394 -19.846 0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.580 -20.015 -1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 13 19.455 -18.559 -0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 13 20.393 -19.962 0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 13 18.514 -22.069 -0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 13 19.220 -22.058 1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.457 -22.184 0.946 1.00 0.00 H new ATOM 181 N TYR A 14 17.956 -17.859 4.661 1.00 0.00 N ATOM 182 CA TYR A 14 17.568 -17.554 6.045 1.00 0.00 C ATOM 183 C TYR A 14 16.823 -16.210 6.190 1.00 0.00 C ATOM 184 O TYR A 14 16.014 -16.055 7.109 1.00 0.00 O ATOM 185 CB TYR A 14 18.821 -17.578 6.929 1.00 0.00 C ATOM 186 CG TYR A 14 19.623 -18.864 6.844 1.00 0.00 C ATOM 187 CD1 TYR A 14 19.132 -20.042 7.438 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.848 -18.880 6.151 1.00 0.00 C ATOM 189 CE1 TYR A 14 19.866 -21.241 7.348 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.588 -20.075 6.062 1.00 0.00 C ATOM 191 CZ TYR A 14 21.101 -21.260 6.657 1.00 0.00 C ATOM 192 OH TYR A 14 21.829 -22.407 6.573 1.00 0.00 O ATOM 0 H TYR A 14 18.967 -17.891 4.528 1.00 0.00 H new ATOM 0 HA TYR A 14 16.861 -18.319 6.366 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.464 -16.744 6.649 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.523 -17.418 7.965 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.189 -20.026 7.965 1.00 0.00 H new ATOM 0 HD2 TYR A 14 21.220 -17.978 5.688 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.487 -22.143 7.805 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.532 -20.085 5.537 1.00 0.00 H new ATOM 0 HH TYR A 14 22.648 -22.238 6.062 1.00 0.00 H new ATOM 202 N GLN A 15 17.042 -15.259 5.274 1.00 0.00 N ATOM 203 CA GLN A 15 16.298 -14.000 5.190 1.00 0.00 C ATOM 204 C GLN A 15 15.001 -14.164 4.388 1.00 0.00 C ATOM 205 O GLN A 15 13.996 -13.562 4.757 1.00 0.00 O ATOM 206 CB GLN A 15 17.181 -12.892 4.588 1.00 0.00 C ATOM 207 CG GLN A 15 18.493 -12.634 5.352 1.00 0.00 C ATOM 208 CD GLN A 15 18.268 -12.266 6.820 1.00 0.00 C ATOM 209 OE1 GLN A 15 18.464 -13.062 7.726 1.00 0.00 O ATOM 210 NE2 GLN A 15 17.844 -11.052 7.114 1.00 0.00 N ATOM 0 H GLN A 15 17.759 -15.347 4.554 1.00 0.00 H new ATOM 0 HA GLN A 15 16.019 -13.708 6.203 1.00 0.00 H new ATOM 0 HB2 GLN A 15 17.421 -13.156 3.558 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.607 -11.966 4.554 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.119 -13.525 5.298 1.00 0.00 H new ATOM 0 HG3 GLN A 15 19.040 -11.829 4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.676 -10.376 6.369 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.684 -10.789 8.087 1.00 0.00 H new ATOM 219 N LEU A 16 14.966 -15.023 3.357 1.00 0.00 N ATOM 220 CA LEU A 16 13.721 -15.358 2.649 1.00 0.00 C ATOM 221 C LEU A 16 12.711 -16.072 3.569 1.00 0.00 C ATOM 222 O LEU A 16 11.515 -15.783 3.514 1.00 0.00 O ATOM 223 CB LEU A 16 14.008 -16.213 1.400 1.00 0.00 C ATOM 224 CG LEU A 16 14.442 -15.505 0.106 1.00 0.00 C ATOM 225 CD1 LEU A 16 13.561 -14.313 -0.256 1.00 0.00 C ATOM 226 CD2 LEU A 16 15.893 -15.048 0.106 1.00 0.00 C ATOM 0 H LEU A 16 15.791 -15.500 2.994 1.00 0.00 H new ATOM 0 HA LEU A 16 13.272 -14.417 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.786 -16.930 1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 16 13.108 -16.786 1.178 1.00 0.00 H new ATOM 0 HG LEU A 16 14.324 -16.282 -0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.923 -13.860 -1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.533 -14.649 -0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.596 -13.577 0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 16 16.120 -14.558 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.054 -14.347 0.925 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.546 -15.911 0.234 1.00 0.00 H new ATOM 238 N GLU A 17 13.175 -16.932 4.482 1.00 0.00 N ATOM 239 CA GLU A 17 12.316 -17.572 5.494 1.00 0.00 C ATOM 240 C GLU A 17 11.639 -16.584 6.470 1.00 0.00 C ATOM 241 O GLU A 17 10.692 -16.966 7.159 1.00 0.00 O ATOM 242 CB GLU A 17 13.088 -18.645 6.285 1.00 0.00 C ATOM 243 CG GLU A 17 13.339 -19.920 5.472 1.00 0.00 C ATOM 244 CD GLU A 17 13.685 -21.108 6.391 1.00 0.00 C ATOM 245 OE1 GLU A 17 14.805 -21.150 6.956 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.825 -22.010 6.541 1.00 0.00 O ATOM 0 H GLU A 17 14.156 -17.206 4.543 1.00 0.00 H new ATOM 0 HA GLU A 17 11.514 -18.041 4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.044 -18.233 6.609 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.528 -18.898 7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.454 -20.159 4.882 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.154 -19.751 4.769 1.00 0.00 H new ATOM 253 N ASN A 18 12.046 -15.309 6.499 1.00 0.00 N ATOM 254 CA ASN A 18 11.346 -14.258 7.245 1.00 0.00 C ATOM 255 C ASN A 18 9.957 -13.930 6.647 1.00 0.00 C ATOM 256 O ASN A 18 9.072 -13.461 7.364 1.00 0.00 O ATOM 257 CB ASN A 18 12.264 -13.019 7.269 1.00 0.00 C ATOM 258 CG ASN A 18 11.878 -11.951 8.280 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.187 -12.177 9.267 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.368 -10.747 8.086 1.00 0.00 N ATOM 0 H ASN A 18 12.873 -14.977 6.004 1.00 0.00 H new ATOM 0 HA ASN A 18 11.144 -14.603 8.259 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.283 -13.345 7.479 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.271 -12.571 6.275 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.173 -10.003 8.756 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.943 -10.557 7.265 1.00 0.00 H new ATOM 267 N TYR A 19 9.754 -14.195 5.348 1.00 0.00 N ATOM 268 CA TYR A 19 8.528 -13.864 4.605 1.00 0.00 C ATOM 269 C TYR A 19 7.593 -15.074 4.392 1.00 0.00 C ATOM 270 O TYR A 19 6.465 -14.905 3.917 1.00 0.00 O ATOM 271 CB TYR A 19 8.902 -13.170 3.288 1.00 0.00 C ATOM 272 CG TYR A 19 10.100 -12.243 3.375 1.00 0.00 C ATOM 273 CD1 TYR A 19 10.079 -11.127 4.234 1.00 0.00 C ATOM 274 CD2 TYR A 19 11.244 -12.520 2.604 1.00 0.00 C ATOM 275 CE1 TYR A 19 11.212 -10.297 4.331 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.387 -11.707 2.714 1.00 0.00 C ATOM 277 CZ TYR A 19 12.377 -10.605 3.593 1.00 0.00 C ATOM 278 OH TYR A 19 13.480 -9.826 3.732 1.00 0.00 O ATOM 0 H TYR A 19 10.456 -14.657 4.770 1.00 0.00 H new ATOM 0 HA TYR A 19 7.944 -13.174 5.214 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.105 -13.933 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.043 -12.598 2.938 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.196 -10.909 4.817 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.245 -13.360 1.925 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.191 -9.426 4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 19 13.267 -11.926 2.128 1.00 0.00 H new ATOM 0 HH TYR A 19 14.197 -10.169 3.159 1.00 0.00 H new ATOM 288 N CYS A 20 8.034 -16.284 4.769 1.00 0.00 N ATOM 289 CA CYS A 20 7.206 -17.495 4.874 1.00 0.00 C ATOM 290 C CYS A 20 5.942 -17.252 5.731 1.00 0.00 C ATOM 291 O CYS A 20 5.901 -16.385 6.609 1.00 0.00 O ATOM 292 CB CYS A 20 8.026 -18.626 5.532 1.00 0.00 C ATOM 293 SG CYS A 20 9.016 -19.764 4.515 1.00 0.00 S ATOM 0 H CYS A 20 9.009 -16.452 5.017 1.00 0.00 H new ATOM 0 HA CYS A 20 6.899 -17.770 3.865 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.706 -18.158 6.244 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.329 -19.234 6.109 1.00 0.00 H new ATOM 373 N GLN B 4 24.418 -11.355 -2.786 1.00 0.00 N ATOM 374 CA GLN B 4 23.431 -11.263 -3.868 1.00 0.00 C ATOM 375 C GLN B 4 22.317 -10.239 -3.591 1.00 0.00 C ATOM 376 O GLN B 4 21.840 -10.106 -2.460 1.00 0.00 O ATOM 377 CB GLN B 4 22.849 -12.657 -4.173 1.00 0.00 C ATOM 378 CG GLN B 4 22.008 -13.233 -3.018 1.00 0.00 C ATOM 379 CD GLN B 4 21.459 -14.635 -3.260 1.00 0.00 C ATOM 380 OE1 GLN B 4 21.661 -15.273 -4.287 1.00 0.00 O ATOM 381 NE2 GLN B 4 20.731 -15.164 -2.303 1.00 0.00 N ATOM 0 HA GLN B 4 23.956 -10.894 -4.749 1.00 0.00 H new ATOM 0 HB2 GLN B 4 22.230 -12.597 -5.068 1.00 0.00 H new ATOM 0 HB3 GLN B 4 23.666 -13.343 -4.396 1.00 0.00 H new ATOM 0 HG2 GLN B 4 22.619 -13.249 -2.116 1.00 0.00 H new ATOM 0 HG3 GLN B 4 21.173 -12.560 -2.825 1.00 0.00 H new ATOM 0 HE21 GLN B 4 20.558 -14.640 -1.445 1.00 0.00 H new ATOM 0 HE22 GLN B 4 20.339 -16.099 -2.418 1.00 0.00 H new ATOM 390 N HIS B 5 21.867 -9.568 -4.651 1.00 0.00 N ATOM 391 CA HIS B 5 20.662 -8.730 -4.689 1.00 0.00 C ATOM 392 C HIS B 5 19.601 -9.390 -5.586 1.00 0.00 C ATOM 393 O HIS B 5 19.936 -10.018 -6.595 1.00 0.00 O ATOM 394 CB HIS B 5 20.974 -7.316 -5.207 1.00 0.00 C ATOM 395 CG HIS B 5 21.606 -6.378 -4.206 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.112 -5.148 -3.825 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.811 -6.539 -3.574 1.00 0.00 C ATOM 398 CE1 HIS B 5 21.993 -4.586 -2.983 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.049 -5.400 -2.794 1.00 0.00 N ATOM 0 H HIS B 5 22.352 -9.593 -5.548 1.00 0.00 H new ATOM 0 HA HIS B 5 20.282 -8.639 -3.671 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.638 -7.402 -6.067 1.00 0.00 H new ATOM 0 HB3 HIS B 5 20.047 -6.867 -5.564 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.230 -4.737 -4.130 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.464 -7.395 -3.662 1.00 0.00 H new ATOM 0 HE1 HIS B 5 21.872 -3.617 -2.522 1.00 0.00 H new ATOM 407 N LEU B 6 18.325 -9.223 -5.237 1.00 0.00 N ATOM 408 CA LEU B 6 17.155 -9.683 -5.994 1.00 0.00 C ATOM 409 C LEU B 6 16.047 -8.629 -5.920 1.00 0.00 C ATOM 410 O LEU B 6 15.771 -8.093 -4.848 1.00 0.00 O ATOM 411 CB LEU B 6 16.627 -11.013 -5.417 1.00 0.00 C ATOM 412 CG LEU B 6 17.562 -12.229 -5.508 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.957 -13.385 -4.712 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.745 -12.705 -6.951 1.00 0.00 C ATOM 0 H LEU B 6 18.064 -8.740 -4.377 1.00 0.00 H new ATOM 0 HA LEU B 6 17.452 -9.838 -7.031 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.379 -10.853 -4.368 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.698 -11.260 -5.930 1.00 0.00 H new ATOM 0 HG LEU B 6 18.531 -11.927 -5.111 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.615 -14.252 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.842 -13.088 -3.670 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.982 -13.641 -5.126 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.413 -13.566 -6.968 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.778 -12.988 -7.366 1.00 0.00 H new ATOM 0 HD23 LEU B 6 18.175 -11.900 -7.548 1.00 0.00 H new ATOM 426 N CYS B 7 15.365 -8.367 -7.035 1.00 0.00 N ATOM 427 CA CYS B 7 14.255 -7.412 -7.110 1.00 0.00 C ATOM 428 C CYS B 7 13.135 -7.943 -8.022 1.00 0.00 C ATOM 429 O CYS B 7 13.387 -8.780 -8.895 1.00 0.00 O ATOM 430 CB CYS B 7 14.808 -6.059 -7.587 1.00 0.00 C ATOM 431 SG CYS B 7 13.900 -4.607 -6.979 1.00 0.00 S ATOM 0 H CYS B 7 15.570 -8.818 -7.926 1.00 0.00 H new ATOM 0 HA CYS B 7 13.806 -7.278 -6.126 1.00 0.00 H new ATOM 0 HB2 CYS B 7 15.849 -5.977 -7.273 1.00 0.00 H new ATOM 0 HB3 CYS B 7 14.802 -6.044 -8.677 1.00 0.00 H new ATOM 436 N GLY B 8 11.900 -7.472 -7.827 1.00 0.00 N ATOM 437 CA GLY B 8 10.741 -7.878 -8.634 1.00 0.00 C ATOM 438 C GLY B 8 10.486 -9.393 -8.621 1.00 0.00 C ATOM 439 O GLY B 8 10.580 -10.050 -7.579 1.00 0.00 O ATOM 0 H GLY B 8 11.673 -6.793 -7.100 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.853 -7.365 -8.264 1.00 0.00 H new ATOM 0 HA3 GLY B 8 10.892 -7.552 -9.663 1.00 0.00 H new ATOM 443 N SER B 9 10.194 -9.966 -9.790 1.00 0.00 N ATOM 444 CA SER B 9 9.898 -11.401 -9.941 1.00 0.00 C ATOM 445 C SER B 9 11.068 -12.331 -9.580 1.00 0.00 C ATOM 446 O SER B 9 10.826 -13.469 -9.179 1.00 0.00 O ATOM 447 CB SER B 9 9.420 -11.691 -11.367 1.00 0.00 C ATOM 448 OG SER B 9 10.381 -11.266 -12.321 1.00 0.00 O ATOM 0 H SER B 9 10.155 -9.448 -10.668 1.00 0.00 H new ATOM 0 HA SER B 9 9.110 -11.619 -9.221 1.00 0.00 H new ATOM 0 HB2 SER B 9 9.235 -12.759 -11.482 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.473 -11.182 -11.548 1.00 0.00 H new ATOM 0 HG SER B 9 10.055 -11.463 -13.224 1.00 0.00 H new ATOM 454 N HIS B 10 12.320 -11.863 -9.639 1.00 0.00 N ATOM 455 CA HIS B 10 13.489 -12.651 -9.213 1.00 0.00 C ATOM 456 C HIS B 10 13.483 -12.894 -7.692 1.00 0.00 C ATOM 457 O HIS B 10 13.814 -13.982 -7.221 1.00 0.00 O ATOM 458 CB HIS B 10 14.784 -11.937 -9.633 1.00 0.00 C ATOM 459 CG HIS B 10 14.817 -11.474 -11.068 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.576 -12.234 -12.192 1.00 0.00 N ATOM 461 CD2 HIS B 10 15.075 -10.198 -11.494 1.00 0.00 C ATOM 462 CE1 HIS B 10 14.691 -11.440 -13.269 1.00 0.00 C ATOM 463 NE2 HIS B 10 14.993 -10.182 -12.894 1.00 0.00 N ATOM 0 H HIS B 10 12.554 -10.931 -9.982 1.00 0.00 H new ATOM 0 HA HIS B 10 13.437 -13.623 -9.704 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.932 -11.074 -8.984 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.624 -12.611 -9.464 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.302 -9.352 -10.862 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.560 -11.764 -14.291 1.00 0.00 H new ATOM 0 HE2 HIS B 10 15.134 -9.378 -13.506 1.00 0.00 H new ATOM 471 N LEU B 11 13.053 -11.889 -6.922 1.00 0.00 N ATOM 472 CA LEU B 11 12.876 -11.977 -5.470 1.00 0.00 C ATOM 473 C LEU B 11 11.661 -12.847 -5.102 1.00 0.00 C ATOM 474 O LEU B 11 11.749 -13.669 -4.187 1.00 0.00 O ATOM 475 CB LEU B 11 12.791 -10.544 -4.916 1.00 0.00 C ATOM 476 CG LEU B 11 12.589 -10.412 -3.396 1.00 0.00 C ATOM 477 CD1 LEU B 11 13.603 -11.213 -2.577 1.00 0.00 C ATOM 478 CD2 LEU B 11 12.721 -8.940 -3.020 1.00 0.00 C ATOM 0 H LEU B 11 12.813 -10.972 -7.300 1.00 0.00 H new ATOM 0 HA LEU B 11 13.727 -12.478 -5.009 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.706 -10.018 -5.187 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.969 -10.032 -5.416 1.00 0.00 H new ATOM 0 HG LEU B 11 11.601 -10.811 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU B 11 13.403 -11.075 -1.514 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.519 -12.270 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU B 11 14.611 -10.865 -2.805 1.00 0.00 H new ATOM 0 HD21 LEU B 11 12.581 -8.825 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU B 11 13.712 -8.581 -3.297 1.00 0.00 H new ATOM 0 HD23 LEU B 11 11.964 -8.360 -3.549 1.00 0.00 H new ATOM 490 N VAL B 12 10.565 -12.745 -5.864 1.00 0.00 N ATOM 491 CA VAL B 12 9.407 -13.650 -5.720 1.00 0.00 C ATOM 492 C VAL B 12 9.805 -15.097 -6.002 1.00 0.00 C ATOM 493 O VAL B 12 9.430 -15.973 -5.236 1.00 0.00 O ATOM 494 CB VAL B 12 8.209 -13.241 -6.606 1.00 0.00 C ATOM 495 CG1 VAL B 12 7.005 -14.183 -6.439 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.723 -11.831 -6.249 1.00 0.00 C ATOM 0 H VAL B 12 10.451 -12.041 -6.593 1.00 0.00 H new ATOM 0 HA VAL B 12 9.081 -13.565 -4.684 1.00 0.00 H new ATOM 0 HB VAL B 12 8.573 -13.288 -7.632 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.191 -13.851 -7.083 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.295 -15.197 -6.715 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.674 -14.170 -5.401 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.879 -11.565 -6.886 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.411 -11.807 -5.205 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.533 -11.117 -6.402 1.00 0.00 H new ATOM 506 N GLU B 13 10.601 -15.377 -7.041 1.00 0.00 N ATOM 507 CA GLU B 13 11.024 -16.747 -7.389 1.00 0.00 C ATOM 508 C GLU B 13 11.920 -17.381 -6.307 1.00 0.00 C ATOM 509 O GLU B 13 11.739 -18.548 -5.956 1.00 0.00 O ATOM 510 CB GLU B 13 11.739 -16.723 -8.750 1.00 0.00 C ATOM 511 CG GLU B 13 11.940 -18.113 -9.374 1.00 0.00 C ATOM 512 CD GLU B 13 10.641 -18.650 -10.009 1.00 0.00 C ATOM 513 OE1 GLU B 13 9.835 -19.300 -9.302 1.00 0.00 O ATOM 514 OE2 GLU B 13 10.422 -18.430 -11.226 1.00 0.00 O ATOM 0 H GLU B 13 10.972 -14.663 -7.667 1.00 0.00 H new ATOM 0 HA GLU B 13 10.133 -17.372 -7.451 1.00 0.00 H new ATOM 0 HB2 GLU B 13 11.164 -16.106 -9.440 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.712 -16.246 -8.630 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.721 -18.061 -10.133 1.00 0.00 H new ATOM 0 HG3 GLU B 13 12.285 -18.808 -8.609 1.00 0.00 H new ATOM 521 N ALA B 14 12.841 -16.612 -5.711 1.00 0.00 N ATOM 522 CA ALA B 14 13.652 -17.082 -4.584 1.00 0.00 C ATOM 523 C ALA B 14 12.790 -17.383 -3.342 1.00 0.00 C ATOM 524 O ALA B 14 12.920 -18.451 -2.738 1.00 0.00 O ATOM 525 CB ALA B 14 14.732 -16.040 -4.282 1.00 0.00 C ATOM 0 H ALA B 14 13.043 -15.653 -5.995 1.00 0.00 H new ATOM 0 HA ALA B 14 14.128 -18.024 -4.858 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.341 -16.380 -3.445 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.364 -15.906 -5.160 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.261 -15.091 -4.026 1.00 0.00 H new ATOM 531 N LEU B 15 11.853 -16.493 -3.003 1.00 0.00 N ATOM 532 CA LEU B 15 10.869 -16.721 -1.948 1.00 0.00 C ATOM 533 C LEU B 15 9.939 -17.908 -2.263 1.00 0.00 C ATOM 534 O LEU B 15 9.617 -18.680 -1.366 1.00 0.00 O ATOM 535 CB LEU B 15 10.094 -15.411 -1.717 1.00 0.00 C ATOM 536 CG LEU B 15 9.109 -15.438 -0.535 1.00 0.00 C ATOM 537 CD1 LEU B 15 9.728 -15.927 0.770 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.541 -14.036 -0.325 1.00 0.00 C ATOM 0 H LEU B 15 11.758 -15.586 -3.459 1.00 0.00 H new ATOM 0 HA LEU B 15 11.382 -17.001 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.811 -14.606 -1.555 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.542 -15.168 -2.625 1.00 0.00 H new ATOM 0 HG LEU B 15 8.327 -16.151 -0.796 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.973 -15.918 1.556 1.00 0.00 H new ATOM 0 HD12 LEU B 15 10.102 -16.942 0.637 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.552 -15.271 1.050 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.842 -14.048 0.511 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.354 -13.343 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.021 -13.715 -1.228 1.00 0.00 H new ATOM 550 N TYR B 16 9.571 -18.134 -3.525 1.00 0.00 N ATOM 551 CA TYR B 16 8.790 -19.295 -3.959 1.00 0.00 C ATOM 552 C TYR B 16 9.551 -20.602 -3.706 1.00 0.00 C ATOM 553 O TYR B 16 8.974 -21.588 -3.258 1.00 0.00 O ATOM 554 CB TYR B 16 8.418 -19.158 -5.446 1.00 0.00 C ATOM 555 CG TYR B 16 7.183 -19.939 -5.849 1.00 0.00 C ATOM 556 CD1 TYR B 16 7.199 -21.348 -5.858 1.00 0.00 C ATOM 557 CD2 TYR B 16 6.011 -19.243 -6.203 1.00 0.00 C ATOM 558 CE1 TYR B 16 6.018 -22.063 -6.137 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.835 -19.958 -6.508 1.00 0.00 C ATOM 560 CZ TYR B 16 4.833 -21.371 -6.464 1.00 0.00 C ATOM 561 OH TYR B 16 3.699 -22.073 -6.738 1.00 0.00 O ATOM 0 H TYR B 16 9.812 -17.503 -4.290 1.00 0.00 H new ATOM 0 HA TYR B 16 7.873 -19.329 -3.371 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.259 -18.104 -5.674 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.260 -19.492 -6.052 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.116 -21.879 -5.651 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.013 -18.164 -6.241 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.020 -23.142 -6.101 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.934 -19.426 -6.776 1.00 0.00 H new ATOM 0 HH TYR B 16 2.971 -21.451 -6.944 1.00 0.00 H new ATOM 571 N LEU B 17 10.866 -20.618 -3.921 1.00 0.00 N ATOM 572 CA LEU B 17 11.679 -21.813 -3.698 1.00 0.00 C ATOM 573 C LEU B 17 11.949 -22.089 -2.214 1.00 0.00 C ATOM 574 O LEU B 17 11.969 -23.246 -1.787 1.00 0.00 O ATOM 575 CB LEU B 17 12.976 -21.623 -4.490 1.00 0.00 C ATOM 576 CG LEU B 17 13.836 -22.889 -4.648 1.00 0.00 C ATOM 577 CD1 LEU B 17 13.126 -23.998 -5.427 1.00 0.00 C ATOM 578 CD2 LEU B 17 15.124 -22.537 -5.393 1.00 0.00 C ATOM 0 H LEU B 17 11.394 -19.810 -4.252 1.00 0.00 H new ATOM 0 HA LEU B 17 11.138 -22.694 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU B 17 12.726 -21.246 -5.482 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.574 -20.855 -3.999 1.00 0.00 H new ATOM 0 HG LEU B 17 14.039 -23.258 -3.643 1.00 0.00 H new ATOM 0 HD11 LEU B 17 13.782 -24.865 -5.506 1.00 0.00 H new ATOM 0 HD12 LEU B 17 12.212 -24.281 -4.905 1.00 0.00 H new ATOM 0 HD13 LEU B 17 12.877 -23.639 -6.426 1.00 0.00 H new ATOM 0 HD21 LEU B 17 15.735 -23.432 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU B 17 14.878 -22.139 -6.377 1.00 0.00 H new ATOM 0 HD23 LEU B 17 15.679 -21.788 -4.827 1.00 0.00 H new ATOM 590 N VAL B 18 12.122 -21.030 -1.423 1.00 0.00 N ATOM 591 CA VAL B 18 12.361 -21.114 0.026 1.00 0.00 C ATOM 592 C VAL B 18 11.061 -21.368 0.809 1.00 0.00 C ATOM 593 O VAL B 18 11.090 -22.029 1.847 1.00 0.00 O ATOM 594 CB VAL B 18 13.093 -19.837 0.493 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.266 -19.796 2.016 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.507 -19.788 -0.105 1.00 0.00 C ATOM 0 H VAL B 18 12.100 -20.072 -1.773 1.00 0.00 H new ATOM 0 HA VAL B 18 12.998 -21.973 0.234 1.00 0.00 H new ATOM 0 HB VAL B 18 12.481 -18.997 0.163 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.786 -18.880 2.299 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.287 -19.820 2.494 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.849 -20.659 2.339 1.00 0.00 H new ATOM 0 HG21 VAL B 18 15.013 -18.883 0.231 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.071 -20.662 0.222 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.442 -19.784 -1.193 1.00 0.00 H new ATOM 606 N CYS B 19 9.918 -20.887 0.311 1.00 0.00 N ATOM 607 CA CYS B 19 8.652 -20.854 1.064 1.00 0.00 C ATOM 608 C CYS B 19 7.382 -21.305 0.321 1.00 0.00 C ATOM 609 O CYS B 19 6.361 -21.510 0.973 1.00 0.00 O ATOM 610 CB CYS B 19 8.413 -19.429 1.570 1.00 0.00 C ATOM 611 SG CYS B 19 9.555 -18.782 2.823 1.00 0.00 S ATOM 0 H CYS B 19 9.840 -20.506 -0.632 1.00 0.00 H new ATOM 0 HA CYS B 19 8.798 -21.589 1.856 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.441 -18.758 0.711 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.404 -19.382 1.979 1.00 0.00 H new ATOM 616 N GLY B 20 7.390 -21.475 -1.000 1.00 0.00 N ATOM 617 CA GLY B 20 6.180 -21.742 -1.807 1.00 0.00 C ATOM 618 C GLY B 20 5.424 -23.033 -1.458 1.00 0.00 C ATOM 619 O GLY B 20 4.236 -23.152 -1.749 1.00 0.00 O ATOM 0 H GLY B 20 8.244 -21.432 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.497 -20.900 -1.695 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.467 -21.782 -2.858 1.00 0.00 H new ATOM 623 N GLU B 21 6.078 -23.970 -0.766 1.00 0.00 N ATOM 624 CA GLU B 21 5.480 -25.220 -0.259 1.00 0.00 C ATOM 625 C GLU B 21 4.864 -25.076 1.158 1.00 0.00 C ATOM 626 O GLU B 21 4.147 -25.970 1.625 1.00 0.00 O ATOM 627 CB GLU B 21 6.540 -26.337 -0.316 1.00 0.00 C ATOM 628 CG GLU B 21 6.945 -26.718 -1.752 1.00 0.00 C ATOM 629 CD GLU B 21 5.848 -27.548 -2.450 1.00 0.00 C ATOM 630 OE1 GLU B 21 5.792 -28.789 -2.248 1.00 0.00 O ATOM 631 OE2 GLU B 21 5.036 -26.972 -3.214 1.00 0.00 O ATOM 0 H GLU B 21 7.067 -23.883 -0.533 1.00 0.00 H new ATOM 0 HA GLU B 21 4.639 -25.480 -0.902 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.426 -26.016 0.231 1.00 0.00 H new ATOM 0 HB3 GLU B 21 6.154 -27.221 0.192 1.00 0.00 H new ATOM 0 HG2 GLU B 21 7.139 -25.813 -2.328 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.874 -27.287 -1.730 1.00 0.00 H new ATOM 638 N ARG B 22 5.111 -23.940 1.828 1.00 0.00 N ATOM 639 CA ARG B 22 4.558 -23.528 3.139 1.00 0.00 C ATOM 640 C ARG B 22 3.607 -22.319 3.039 1.00 0.00 C ATOM 641 O ARG B 22 2.791 -22.099 3.941 1.00 0.00 O ATOM 642 CB ARG B 22 5.725 -23.209 4.096 1.00 0.00 C ATOM 643 CG ARG B 22 6.548 -24.460 4.456 1.00 0.00 C ATOM 644 CD ARG B 22 7.709 -24.149 5.412 1.00 0.00 C ATOM 645 NE ARG B 22 8.861 -23.527 4.720 1.00 0.00 N ATOM 646 CZ ARG B 22 9.995 -23.139 5.280 1.00 0.00 C ATOM 647 NH1 ARG B 22 10.225 -23.191 6.561 1.00 0.00 N ATOM 648 NH2 ARG B 22 10.979 -22.673 4.580 1.00 0.00 N ATOM 0 H ARG B 22 5.743 -23.235 1.449 1.00 0.00 H new ATOM 0 HA ARG B 22 3.962 -24.356 3.522 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.378 -22.468 3.634 1.00 0.00 H new ATOM 0 HB3 ARG B 22 5.331 -22.762 5.009 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.893 -25.201 4.915 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.943 -24.905 3.543 1.00 0.00 H new ATOM 0 HD2 ARG B 22 7.359 -23.482 6.199 1.00 0.00 H new ATOM 0 HD3 ARG B 22 8.034 -25.070 5.896 1.00 0.00 H new ATOM 0 HE ARG B 22 8.771 -23.384 3.714 1.00 0.00 H new ATOM 0 HH11 ARG B 22 9.508 -23.547 7.194 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.122 -22.876 6.931 1.00 0.00 H new ATOM 0 HH21 ARG B 22 10.893 -22.597 3.567 1.00 0.00 H new ATOM 0 HH22 ARG B 22 11.841 -22.382 5.042 1.00 0.00 H new ATOM 662 N GLY B 23 3.702 -21.557 1.947 1.00 0.00 N ATOM 663 CA GLY B 23 3.067 -20.254 1.728 1.00 0.00 C ATOM 664 C GLY B 23 4.002 -19.097 2.111 1.00 0.00 C ATOM 665 O GLY B 23 4.921 -19.264 2.920 1.00 0.00 O ATOM 0 H GLY B 23 4.258 -21.850 1.143 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.781 -20.160 0.680 1.00 0.00 H new ATOM 0 HA3 GLY B 23 2.151 -20.192 2.315 1.00 0.00 H new ATOM 669 N PHE B 24 3.777 -17.913 1.534 1.00 0.00 N ATOM 670 CA PHE B 24 4.561 -16.698 1.795 1.00 0.00 C ATOM 671 C PHE B 24 3.780 -15.407 1.505 1.00 0.00 C ATOM 672 O PHE B 24 2.750 -15.420 0.826 1.00 0.00 O ATOM 673 CB PHE B 24 5.856 -16.722 0.960 1.00 0.00 C ATOM 674 CG PHE B 24 5.670 -16.761 -0.548 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.581 -15.567 -1.290 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.623 -18.000 -1.217 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.450 -15.616 -2.690 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.472 -18.048 -2.613 1.00 0.00 C ATOM 679 CZ PHE B 24 5.393 -16.855 -3.352 1.00 0.00 C ATOM 0 H PHE B 24 3.028 -17.767 0.857 1.00 0.00 H new ATOM 0 HA PHE B 24 4.797 -16.695 2.859 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.445 -15.840 1.212 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.442 -17.592 1.258 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.613 -14.613 -0.784 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.703 -18.918 -0.654 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.393 -14.699 -3.258 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.417 -19.001 -3.118 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.289 -16.890 -4.426 1.00 0.00 H new