USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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= -0.122 X(o=-0.12,f=0) USER MOD Single : A 8 THR OG1 : rot 149:sc= 0.624 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.04 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.437 K(o=-0.44,f=-4.3!) USER MOD Single : A 18 ASN : amide:sc= -0.0112 X(o=-0.011,f=-0.23) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.15 K(o=-1.1,f=-3.7!) USER MOD Single : B 4 GLN : amide:sc=-0.00996 X(o=-0.01,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.967 K(o=-0.97,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.059 5.563 -0.527 1.00 0.00 N ATOM 11 CA ILE A 2 -3.626 5.371 -0.905 1.00 0.00 C ATOM 12 C ILE A 2 -3.325 6.144 -2.193 1.00 0.00 C ATOM 13 O ILE A 2 -2.204 6.542 -2.443 1.00 0.00 O ATOM 14 CB ILE A 2 -3.333 3.874 -1.110 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.840 3.625 -0.901 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.719 3.436 -2.530 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.575 2.120 -0.876 1.00 0.00 C ATOM 0 HA ILE A 2 -2.990 5.748 -0.104 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.919 3.300 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.267 4.093 -1.701 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.512 4.079 0.034 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.504 2.375 -2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.783 3.612 -2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.144 4.010 -3.257 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.510 1.940 -0.727 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.137 1.665 -0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.888 1.680 -1.823 1.00 0.00 H new ATOM 29 N VAL A 3 -4.318 6.357 -3.008 1.00 0.00 N ATOM 30 CA VAL A 3 -4.096 7.104 -4.280 1.00 0.00 C ATOM 31 C VAL A 3 -3.718 8.549 -3.968 1.00 0.00 C ATOM 32 O VAL A 3 -3.356 9.309 -4.843 1.00 0.00 O ATOM 33 CB VAL A 3 -5.381 7.095 -5.103 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.044 7.308 -6.578 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.089 5.753 -4.929 1.00 0.00 C ATOM 0 H VAL A 3 -5.277 6.046 -2.850 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.292 6.627 -4.840 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.036 7.897 -4.762 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.962 7.301 -7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.541 8.267 -6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.388 6.508 -6.921 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.007 5.747 -5.517 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.435 4.950 -5.269 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.331 5.603 -3.877 1.00 0.00 H new ATOM 45 N GLU A 4 -3.822 8.943 -2.736 1.00 0.00 N ATOM 46 CA GLU A 4 -3.483 10.350 -2.381 1.00 0.00 C ATOM 47 C GLU A 4 -2.165 10.411 -1.600 1.00 0.00 C ATOM 48 O GLU A 4 -1.619 11.473 -1.379 1.00 0.00 O ATOM 49 CB GLU A 4 -4.609 10.937 -1.525 1.00 0.00 C ATOM 50 CG GLU A 4 -4.278 12.384 -1.157 1.00 0.00 C ATOM 51 CD GLU A 4 -4.165 13.224 -2.432 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.091 13.250 -3.008 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.156 13.830 -2.809 1.00 0.00 O ATOM 0 H GLU A 4 -4.126 8.357 -1.958 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.369 10.926 -3.299 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.552 10.897 -2.071 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.739 10.342 -0.621 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.053 12.792 -0.508 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.342 12.423 -0.599 1.00 0.00 H new ATOM 60 N GLN A 5 -1.665 9.291 -1.147 1.00 0.00 N ATOM 61 CA GLN A 5 -0.403 9.314 -0.347 1.00 0.00 C ATOM 62 C GLN A 5 0.792 8.796 -1.158 1.00 0.00 C ATOM 63 O GLN A 5 1.797 9.466 -1.288 1.00 0.00 O ATOM 64 CB GLN A 5 -0.583 8.432 0.889 1.00 0.00 C ATOM 65 CG GLN A 5 -0.280 9.242 2.151 1.00 0.00 C ATOM 66 CD GLN A 5 -0.780 8.477 3.379 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.372 9.055 4.269 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.567 7.193 3.464 1.00 0.00 N ATOM 0 H GLN A 5 -2.072 8.367 -1.294 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.199 10.347 -0.063 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.602 8.048 0.928 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.081 7.569 0.831 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.792 9.422 2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.763 10.217 2.095 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.070 6.708 2.717 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.897 6.674 4.278 1.00 0.00 H new ATOM 77 N CYS A 6 0.710 7.601 -1.676 1.00 0.00 N ATOM 78 CA CYS A 6 1.868 7.048 -2.444 1.00 0.00 C ATOM 79 C CYS A 6 1.845 7.583 -3.874 1.00 0.00 C ATOM 80 O CYS A 6 2.847 7.592 -4.558 1.00 0.00 O ATOM 81 CB CYS A 6 1.812 5.516 -2.467 1.00 0.00 C ATOM 82 SG CYS A 6 0.971 4.898 -0.986 1.00 0.00 S ATOM 0 H CYS A 6 -0.100 6.986 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 6 2.791 7.360 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.287 5.177 -3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.822 5.109 -2.517 1.00 0.00 H new ATOM 87 N CYS A 7 0.716 8.039 -4.331 1.00 0.00 N ATOM 88 CA CYS A 7 0.649 8.589 -5.710 1.00 0.00 C ATOM 89 C CYS A 7 1.140 10.033 -5.674 1.00 0.00 C ATOM 90 O CYS A 7 1.845 10.490 -6.552 1.00 0.00 O ATOM 91 CB CYS A 7 -0.795 8.551 -6.203 1.00 0.00 C ATOM 92 SG CYS A 7 -0.905 9.362 -7.816 1.00 0.00 S ATOM 0 H CYS A 7 -0.161 8.055 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 7 1.270 7.998 -6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.137 7.519 -6.279 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.448 9.051 -5.488 1.00 0.00 H new ATOM 97 N THR A 8 0.780 10.750 -4.647 1.00 0.00 N ATOM 98 CA THR A 8 1.228 12.162 -4.521 1.00 0.00 C ATOM 99 C THR A 8 2.458 12.203 -3.611 1.00 0.00 C ATOM 100 O THR A 8 3.266 13.108 -3.679 1.00 0.00 O ATOM 101 CB THR A 8 0.099 12.998 -3.912 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.897 13.232 -4.898 1.00 0.00 O ATOM 103 CG2 THR A 8 0.655 14.336 -3.421 1.00 0.00 C ATOM 0 H THR A 8 0.191 10.415 -3.885 1.00 0.00 H new ATOM 0 HA THR A 8 1.482 12.569 -5.500 1.00 0.00 H new ATOM 0 HB THR A 8 -0.337 12.460 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.775 13.294 -4.468 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.151 14.928 -2.988 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.420 14.157 -2.665 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.093 14.878 -4.259 1.00 0.00 H new ATOM 111 N SER A 9 2.606 11.218 -2.763 1.00 0.00 N ATOM 112 CA SER A 9 3.782 11.182 -1.848 1.00 0.00 C ATOM 113 C SER A 9 4.400 9.779 -1.873 1.00 0.00 C ATOM 114 O SER A 9 4.076 8.963 -2.713 1.00 0.00 O ATOM 115 CB SER A 9 3.336 11.518 -0.423 1.00 0.00 C ATOM 116 OG SER A 9 3.455 12.920 -0.214 1.00 0.00 O ATOM 0 H SER A 9 1.960 10.435 -2.666 1.00 0.00 H new ATOM 0 HA SER A 9 4.520 11.914 -2.176 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.305 11.201 -0.268 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.948 10.977 0.299 1.00 0.00 H new ATOM 0 HG SER A 9 3.169 13.140 0.697 1.00 0.00 H new ATOM 122 N ILE A 10 5.295 9.496 -0.966 1.00 0.00 N ATOM 123 CA ILE A 10 5.937 8.149 -0.943 1.00 0.00 C ATOM 124 C ILE A 10 5.291 7.277 0.139 1.00 0.00 C ATOM 125 O ILE A 10 4.734 7.775 1.097 1.00 0.00 O ATOM 126 CB ILE A 10 7.424 8.308 -0.650 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.090 8.960 -1.873 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.032 6.927 -0.369 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.543 8.499 -2.004 1.00 0.00 C ATOM 0 H ILE A 10 5.610 10.139 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 10 5.801 7.668 -1.912 1.00 0.00 H new ATOM 0 HB ILE A 10 7.583 8.939 0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.538 8.701 -2.776 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.054 10.045 -1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.096 7.034 -0.159 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.535 6.479 0.492 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.897 6.286 -1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.997 8.971 -2.875 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.096 8.781 -1.108 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.572 7.416 -2.122 1.00 0.00 H new ATOM 141 N CYS A 11 5.374 5.977 0.003 1.00 0.00 N ATOM 142 CA CYS A 11 4.776 5.082 1.039 1.00 0.00 C ATOM 143 C CYS A 11 5.782 4.004 1.435 1.00 0.00 C ATOM 144 O CYS A 11 6.603 3.585 0.644 1.00 0.00 O ATOM 145 CB CYS A 11 3.535 4.400 0.493 1.00 0.00 C ATOM 146 SG CYS A 11 2.134 5.538 0.532 1.00 0.00 S ATOM 0 H CYS A 11 5.827 5.500 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 11 4.513 5.689 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.714 4.066 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.309 3.512 1.083 1.00 0.00 H new ATOM 151 N SER A 12 5.716 3.542 2.651 1.00 0.00 N ATOM 152 CA SER A 12 6.656 2.480 3.097 1.00 0.00 C ATOM 153 C SER A 12 5.935 1.129 3.078 1.00 0.00 C ATOM 154 O SER A 12 4.799 1.033 3.490 1.00 0.00 O ATOM 155 CB SER A 12 7.132 2.786 4.517 1.00 0.00 C ATOM 156 OG SER A 12 6.410 3.903 5.020 1.00 0.00 O ATOM 0 H SER A 12 5.050 3.855 3.357 1.00 0.00 H new ATOM 0 HA SER A 12 7.516 2.445 2.428 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.979 1.919 5.160 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.201 2.998 4.518 1.00 0.00 H new ATOM 0 HG SER A 12 6.710 4.103 5.931 1.00 0.00 H new ATOM 162 N LEU A 13 6.588 0.101 2.589 1.00 0.00 N ATOM 163 CA LEU A 13 5.956 -1.269 2.525 1.00 0.00 C ATOM 164 C LEU A 13 4.897 -1.417 3.623 1.00 0.00 C ATOM 165 O LEU A 13 3.811 -1.907 3.391 1.00 0.00 O ATOM 166 CB LEU A 13 6.982 -2.412 2.711 1.00 0.00 C ATOM 167 CG LEU A 13 8.433 -1.929 2.636 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.708 -1.331 1.258 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.689 -0.893 3.731 1.00 0.00 C ATOM 0 H LEU A 13 7.540 0.147 2.227 1.00 0.00 H new ATOM 0 HA LEU A 13 5.515 -1.350 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.813 -2.891 3.675 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.817 -3.170 1.945 1.00 0.00 H new ATOM 0 HG LEU A 13 9.105 -2.773 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.742 -0.989 1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.540 -2.089 0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.038 -0.488 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.723 -0.552 3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.019 -0.045 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.508 -1.343 4.707 1.00 0.00 H new ATOM 181 N TYR A 14 5.210 -0.997 4.821 1.00 0.00 N ATOM 182 CA TYR A 14 4.230 -1.114 5.938 1.00 0.00 C ATOM 183 C TYR A 14 2.885 -0.556 5.500 1.00 0.00 C ATOM 184 O TYR A 14 1.847 -1.139 5.742 1.00 0.00 O ATOM 185 CB TYR A 14 4.741 -0.333 7.150 1.00 0.00 C ATOM 186 CG TYR A 14 3.716 -0.383 8.260 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.290 -1.617 8.768 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.193 0.808 8.783 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.343 -1.661 9.800 1.00 0.00 C ATOM 190 CE2 TYR A 14 2.245 0.764 9.815 1.00 0.00 C ATOM 191 CZ TYR A 14 1.821 -0.471 10.323 1.00 0.00 C ATOM 192 OH TYR A 14 0.889 -0.513 11.340 1.00 0.00 O ATOM 0 H TYR A 14 6.105 -0.577 5.073 1.00 0.00 H new ATOM 0 HA TYR A 14 4.113 -2.164 6.207 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.685 -0.755 7.495 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.938 0.702 6.871 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.691 -2.535 8.364 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.520 1.760 8.391 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.016 -2.613 10.192 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.842 1.681 10.218 1.00 0.00 H new ATOM 0 HH TYR A 14 0.632 0.400 11.586 1.00 0.00 H new ATOM 202 N GLN A 15 2.897 0.562 4.852 1.00 0.00 N ATOM 203 CA GLN A 15 1.622 1.158 4.388 1.00 0.00 C ATOM 204 C GLN A 15 1.076 0.322 3.224 1.00 0.00 C ATOM 205 O GLN A 15 -0.122 0.191 3.058 1.00 0.00 O ATOM 206 CB GLN A 15 1.861 2.610 3.947 1.00 0.00 C ATOM 207 CG GLN A 15 2.042 3.495 5.184 1.00 0.00 C ATOM 208 CD GLN A 15 2.841 4.744 4.804 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.069 5.002 3.638 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.277 5.537 5.745 1.00 0.00 N ATOM 0 H GLN A 15 3.736 1.094 4.621 1.00 0.00 H new ATOM 0 HA GLN A 15 0.893 1.160 5.198 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.745 2.668 3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.019 2.964 3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.070 3.780 5.586 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.561 2.942 5.967 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.086 5.321 6.723 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.809 6.373 5.502 1.00 0.00 H new ATOM 219 N LEU A 16 1.929 -0.275 2.423 1.00 0.00 N ATOM 220 CA LEU A 16 1.406 -1.097 1.307 1.00 0.00 C ATOM 221 C LEU A 16 1.076 -2.493 1.825 1.00 0.00 C ATOM 222 O LEU A 16 0.307 -3.226 1.234 1.00 0.00 O ATOM 223 CB LEU A 16 2.429 -1.175 0.189 1.00 0.00 C ATOM 224 CG LEU A 16 1.743 -1.097 -1.159 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.981 -2.391 -1.408 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.780 0.089 -1.195 1.00 0.00 C ATOM 0 H LEU A 16 2.945 -0.225 2.498 1.00 0.00 H new ATOM 0 HA LEU A 16 0.501 -0.637 0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.147 -0.361 0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.991 -2.106 0.265 1.00 0.00 H new ATOM 0 HG LEU A 16 2.493 -0.958 -1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.485 -2.340 -2.377 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.677 -3.230 -1.400 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.235 -2.530 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.294 0.133 -2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.025 -0.031 -0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.333 1.012 -1.023 1.00 0.00 H new ATOM 238 N GLU A 17 1.610 -2.849 2.961 1.00 0.00 N ATOM 239 CA GLU A 17 1.288 -4.177 3.547 1.00 0.00 C ATOM 240 C GLU A 17 -0.094 -4.098 4.187 1.00 0.00 C ATOM 241 O GLU A 17 -0.502 -4.978 4.921 1.00 0.00 O ATOM 242 CB GLU A 17 2.329 -4.544 4.608 1.00 0.00 C ATOM 243 CG GLU A 17 2.606 -6.048 4.558 1.00 0.00 C ATOM 244 CD GLU A 17 2.427 -6.647 5.955 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.018 -6.120 6.884 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.701 -7.621 6.073 1.00 0.00 O ATOM 0 H GLU A 17 2.254 -2.277 3.507 1.00 0.00 H new ATOM 0 HA GLU A 17 1.299 -4.941 2.769 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.251 -3.988 4.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.969 -4.263 5.598 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.927 -6.530 3.854 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.619 -6.230 4.200 1.00 0.00 H new ATOM 253 N ASN A 18 -0.827 -3.051 3.910 1.00 0.00 N ATOM 254 CA ASN A 18 -2.184 -2.930 4.504 1.00 0.00 C ATOM 255 C ASN A 18 -3.241 -3.031 3.401 1.00 0.00 C ATOM 256 O ASN A 18 -4.376 -2.639 3.581 1.00 0.00 O ATOM 257 CB ASN A 18 -2.316 -1.586 5.226 1.00 0.00 C ATOM 258 CG ASN A 18 -3.080 -1.782 6.537 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.025 -2.545 6.595 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.708 -1.123 7.601 1.00 0.00 N ATOM 0 H ASN A 18 -0.544 -2.282 3.303 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.335 -3.737 5.221 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.328 -1.171 5.427 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.839 -0.871 4.592 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.210 -1.248 8.480 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.915 -0.483 7.553 1.00 0.00 H new ATOM 267 N TYR A 19 -2.883 -3.561 2.259 1.00 0.00 N ATOM 268 CA TYR A 19 -3.881 -3.689 1.161 1.00 0.00 C ATOM 269 C TYR A 19 -3.751 -5.061 0.496 1.00 0.00 C ATOM 270 O TYR A 19 -3.954 -5.203 -0.693 1.00 0.00 O ATOM 271 CB TYR A 19 -3.642 -2.596 0.121 1.00 0.00 C ATOM 272 CG TYR A 19 -4.326 -1.330 0.569 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.717 -1.306 0.733 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.570 -0.182 0.826 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.352 -0.132 1.155 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.204 0.995 1.247 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.596 1.020 1.411 1.00 0.00 C ATOM 278 OH TYR A 19 -6.221 2.177 1.827 1.00 0.00 O ATOM 0 H TYR A 19 -1.948 -3.908 2.043 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.883 -3.584 1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.573 -2.422 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.028 -2.909 -0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.300 -2.193 0.534 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.498 -0.202 0.700 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.424 -0.114 1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.621 1.882 1.445 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.552 2.880 1.961 1.00 0.00 H new ATOM 288 N CYS A 20 -3.420 -6.073 1.250 1.00 0.00 N ATOM 289 CA CYS A 20 -3.286 -7.429 0.647 1.00 0.00 C ATOM 290 C CYS A 20 -4.466 -8.303 1.080 1.00 0.00 C ATOM 291 O CYS A 20 -5.077 -8.072 2.104 1.00 0.00 O ATOM 292 CB CYS A 20 -1.979 -8.080 1.103 1.00 0.00 C ATOM 293 SG CYS A 20 -0.703 -6.815 1.319 1.00 0.00 S ATOM 0 H CYS A 20 -3.237 -6.020 2.252 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.279 -7.334 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.136 -8.614 2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.653 -8.816 0.368 1.00 0.00 H new ATOM 298 N ASN A 21 -4.794 -9.304 0.308 1.00 0.00 N ATOM 299 CA ASN A 21 -5.938 -10.186 0.683 1.00 0.00 C ATOM 300 C ASN A 21 -5.475 -11.646 0.703 1.00 0.00 C ATOM 301 O ASN A 21 -6.099 -12.435 1.393 1.00 0.00 O ATOM 302 CB ASN A 21 -7.065 -10.022 -0.339 1.00 0.00 C ATOM 303 CG ASN A 21 -8.318 -9.482 0.352 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.397 -9.459 1.565 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.310 -9.043 -0.375 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.506 -11.949 0.027 1.00 0.00 O ATOM 0 H ASN A 21 -4.322 -9.549 -0.562 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.301 -9.908 1.672 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.754 -9.341 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.283 -10.980 -0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.151 -8.681 0.075 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.244 -9.062 -1.393 1.00 0.00 H new ATOM 366 N GLN B 4 9.033 3.419 -1.503 1.00 0.00 N ATOM 367 CA GLN B 4 8.824 3.779 -2.935 1.00 0.00 C ATOM 368 C GLN B 4 7.390 4.277 -3.138 1.00 0.00 C ATOM 369 O GLN B 4 6.490 3.931 -2.397 1.00 0.00 O ATOM 370 CB GLN B 4 9.060 2.547 -3.812 1.00 0.00 C ATOM 371 CG GLN B 4 10.324 2.747 -4.651 1.00 0.00 C ATOM 372 CD GLN B 4 9.969 2.672 -6.138 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.120 3.638 -6.860 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.500 1.559 -6.630 1.00 0.00 N ATOM 0 HA GLN B 4 9.525 4.566 -3.213 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.162 1.659 -3.189 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.202 2.382 -4.463 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.776 3.712 -4.423 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.062 1.984 -4.404 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.373 0.748 -6.025 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.260 1.500 -7.620 1.00 0.00 H new ATOM 383 N HIS B 5 7.173 5.091 -4.137 1.00 0.00 N ATOM 384 CA HIS B 5 5.799 5.609 -4.394 1.00 0.00 C ATOM 385 C HIS B 5 5.214 4.912 -5.627 1.00 0.00 C ATOM 386 O HIS B 5 5.930 4.550 -6.539 1.00 0.00 O ATOM 387 CB HIS B 5 5.863 7.127 -4.625 1.00 0.00 C ATOM 388 CG HIS B 5 6.237 7.424 -6.055 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.297 7.397 -7.065 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.438 7.745 -6.623 1.00 0.00 C ATOM 391 CE1 HIS B 5 5.943 7.699 -8.200 1.00 0.00 C ATOM 392 NE2 HIS B 5 7.256 7.920 -7.980 1.00 0.00 N ATOM 0 H HIS B 5 7.888 5.419 -4.786 1.00 0.00 H new ATOM 0 HA HIS B 5 5.160 5.405 -3.535 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.898 7.578 -4.393 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.594 7.574 -3.951 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.376 7.845 -6.096 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.471 7.758 -9.170 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.965 8.165 -8.671 1.00 0.00 H new ATOM 400 N LEU B 6 3.920 4.730 -5.675 1.00 0.00 N ATOM 401 CA LEU B 6 3.319 4.067 -6.868 1.00 0.00 C ATOM 402 C LEU B 6 1.907 4.611 -7.119 1.00 0.00 C ATOM 403 O LEU B 6 1.060 4.601 -6.247 1.00 0.00 O ATOM 404 CB LEU B 6 3.252 2.554 -6.667 1.00 0.00 C ATOM 405 CG LEU B 6 4.590 2.037 -6.192 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.702 2.326 -4.718 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.658 0.528 -6.423 1.00 0.00 C ATOM 0 H LEU B 6 3.261 5.008 -4.948 1.00 0.00 H new ATOM 0 HA LEU B 6 3.950 4.282 -7.731 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.479 2.309 -5.939 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.975 2.066 -7.602 1.00 0.00 H new ATOM 0 HG LEU B 6 5.403 2.518 -6.736 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.661 1.963 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.633 3.401 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.894 1.824 -4.186 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.622 0.151 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.859 0.038 -5.866 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.542 0.317 -7.486 1.00 0.00 H new ATOM 419 N CYS B 7 1.648 5.066 -8.317 1.00 0.00 N ATOM 420 CA CYS B 7 0.295 5.591 -8.654 1.00 0.00 C ATOM 421 C CYS B 7 -0.334 4.707 -9.737 1.00 0.00 C ATOM 422 O CYS B 7 0.344 3.944 -10.398 1.00 0.00 O ATOM 423 CB CYS B 7 0.424 7.020 -9.183 1.00 0.00 C ATOM 424 SG CYS B 7 -1.187 7.840 -9.113 1.00 0.00 S ATOM 0 H CYS B 7 2.323 5.096 -9.081 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.333 5.585 -7.763 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.152 7.574 -8.590 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.793 7.007 -10.209 1.00 0.00 H new ATOM 429 N GLY B 8 -1.622 4.803 -9.929 1.00 0.00 N ATOM 430 CA GLY B 8 -2.292 3.968 -10.973 1.00 0.00 C ATOM 431 C GLY B 8 -1.777 2.529 -10.894 1.00 0.00 C ATOM 432 O GLY B 8 -1.592 1.992 -9.820 1.00 0.00 O ATOM 0 H GLY B 8 -2.242 5.424 -9.408 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.372 3.986 -10.828 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.096 4.380 -11.963 1.00 0.00 H new ATOM 436 N SER B 9 -1.543 1.901 -12.019 1.00 0.00 N ATOM 437 CA SER B 9 -1.033 0.496 -11.999 1.00 0.00 C ATOM 438 C SER B 9 0.040 0.382 -10.920 1.00 0.00 C ATOM 439 O SER B 9 0.052 -0.546 -10.135 1.00 0.00 O ATOM 440 CB SER B 9 -0.436 0.145 -13.363 1.00 0.00 C ATOM 441 OG SER B 9 0.565 -0.849 -13.195 1.00 0.00 O ATOM 0 H SER B 9 -1.683 2.299 -12.948 1.00 0.00 H new ATOM 0 HA SER B 9 -1.849 -0.194 -11.784 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.216 -0.218 -14.032 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.008 1.034 -13.825 1.00 0.00 H new ATOM 0 HG SER B 9 0.949 -1.078 -14.067 1.00 0.00 H new ATOM 447 N ASP B 10 0.924 1.340 -10.855 1.00 0.00 N ATOM 448 CA ASP B 10 1.974 1.307 -9.805 1.00 0.00 C ATOM 449 C ASP B 10 1.306 0.957 -8.472 1.00 0.00 C ATOM 450 O ASP B 10 1.832 0.183 -7.696 1.00 0.00 O ATOM 451 CB ASP B 10 2.664 2.673 -9.752 1.00 0.00 C ATOM 452 CG ASP B 10 4.179 2.475 -9.828 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.681 2.304 -10.927 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.812 2.492 -8.785 1.00 0.00 O ATOM 0 H ASP B 10 0.962 2.142 -11.484 1.00 0.00 H new ATOM 0 HA ASP B 10 2.733 0.555 -10.022 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.325 3.297 -10.579 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.399 3.192 -8.831 1.00 0.00 H new ATOM 459 N LEU B 11 0.134 1.478 -8.210 1.00 0.00 N ATOM 460 CA LEU B 11 -0.560 1.115 -6.944 1.00 0.00 C ATOM 461 C LEU B 11 -0.857 -0.381 -7.028 1.00 0.00 C ATOM 462 O LEU B 11 -0.591 -1.144 -6.121 1.00 0.00 O ATOM 463 CB LEU B 11 -1.901 1.869 -6.851 1.00 0.00 C ATOM 464 CG LEU B 11 -2.044 2.682 -5.550 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.177 2.113 -4.418 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.653 4.131 -5.833 1.00 0.00 C ATOM 0 H LEU B 11 -0.366 2.132 -8.813 1.00 0.00 H new ATOM 0 HA LEU B 11 0.053 1.367 -6.079 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.994 2.540 -7.705 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.720 1.153 -6.918 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.081 2.625 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.309 2.717 -3.520 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.477 1.086 -4.212 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.129 2.132 -4.717 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.750 4.719 -4.920 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.621 4.168 -6.181 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.309 4.542 -6.600 1.00 0.00 H new ATOM 491 N GLU B 13 0.688 -2.467 -8.342 1.00 0.00 N ATOM 492 CA GLU B 13 1.965 -3.221 -8.145 1.00 0.00 C ATOM 493 C GLU B 13 2.401 -3.171 -6.686 1.00 0.00 C ATOM 494 O GLU B 13 2.729 -4.181 -6.096 1.00 0.00 O ATOM 495 CB GLU B 13 3.077 -2.613 -8.993 1.00 0.00 C ATOM 496 CG GLU B 13 3.517 -3.613 -10.064 1.00 0.00 C ATOM 497 CD GLU B 13 4.867 -3.183 -10.638 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.078 -1.987 -10.771 1.00 0.00 O ATOM 499 OE2 GLU B 13 5.669 -4.053 -10.934 1.00 0.00 O ATOM 0 HA GLU B 13 1.786 -4.254 -8.443 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.728 -1.693 -9.463 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.924 -2.346 -8.361 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.594 -4.612 -9.635 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.772 -3.664 -10.858 1.00 0.00 H new ATOM 506 N ALA B 14 2.422 -2.003 -6.106 1.00 0.00 N ATOM 507 CA ALA B 14 2.850 -1.880 -4.688 1.00 0.00 C ATOM 508 C ALA B 14 2.219 -3.017 -3.895 1.00 0.00 C ATOM 509 O ALA B 14 2.827 -3.608 -3.032 1.00 0.00 O ATOM 510 CB ALA B 14 2.379 -0.536 -4.133 1.00 0.00 C ATOM 0 H ALA B 14 2.160 -1.126 -6.556 1.00 0.00 H new ATOM 0 HA ALA B 14 3.936 -1.934 -4.612 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.691 -0.442 -3.093 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.817 0.273 -4.718 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.292 -0.479 -4.192 1.00 0.00 H new ATOM 516 N LEU B 15 1.002 -3.334 -4.209 1.00 0.00 N ATOM 517 CA LEU B 15 0.308 -4.450 -3.496 1.00 0.00 C ATOM 518 C LEU B 15 0.636 -5.768 -4.202 1.00 0.00 C ATOM 519 O LEU B 15 0.729 -6.813 -3.588 1.00 0.00 O ATOM 520 CB LEU B 15 -1.221 -4.270 -3.550 1.00 0.00 C ATOM 521 CG LEU B 15 -1.633 -2.769 -3.586 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.019 -2.659 -4.213 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.689 -2.119 -2.188 1.00 0.00 C ATOM 0 H LEU B 15 0.449 -2.871 -4.930 1.00 0.00 H new ATOM 0 HA LEU B 15 0.643 -4.452 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.614 -4.775 -4.433 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.673 -4.749 -2.681 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.873 -2.244 -4.165 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.322 -1.612 -4.245 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.993 -3.061 -5.226 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.734 -3.225 -3.616 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.982 -1.074 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.418 -2.645 -1.571 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.707 -2.179 -1.719 1.00 0.00 H new ATOM 535 N TYR B 16 0.786 -5.720 -5.495 1.00 0.00 N ATOM 536 CA TYR B 16 1.078 -6.955 -6.279 1.00 0.00 C ATOM 537 C TYR B 16 2.410 -7.568 -5.851 1.00 0.00 C ATOM 538 O TYR B 16 2.590 -8.769 -5.894 1.00 0.00 O ATOM 539 CB TYR B 16 1.193 -6.562 -7.744 1.00 0.00 C ATOM 540 CG TYR B 16 0.224 -7.323 -8.606 1.00 0.00 C ATOM 541 CD1 TYR B 16 -1.102 -6.889 -8.710 1.00 0.00 C ATOM 542 CD2 TYR B 16 0.661 -8.431 -9.339 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.995 -7.563 -9.546 1.00 0.00 C ATOM 544 CE2 TYR B 16 -0.232 -9.112 -10.172 1.00 0.00 C ATOM 545 CZ TYR B 16 -1.562 -8.678 -10.279 1.00 0.00 C ATOM 546 OH TYR B 16 -2.442 -9.343 -11.107 1.00 0.00 O ATOM 0 H TYR B 16 0.718 -4.867 -6.051 1.00 0.00 H new ATOM 0 HA TYR B 16 0.282 -7.680 -6.112 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.010 -5.493 -7.849 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.210 -6.746 -8.091 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.435 -6.032 -8.143 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.687 -8.760 -9.262 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.018 -7.226 -9.628 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.102 -9.972 -10.733 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.981 -10.091 -11.541 1.00 0.00 H new ATOM 556 N LEU B 17 3.363 -6.759 -5.483 1.00 0.00 N ATOM 557 CA LEU B 17 4.691 -7.316 -5.110 1.00 0.00 C ATOM 558 C LEU B 17 4.886 -7.282 -3.599 1.00 0.00 C ATOM 559 O LEU B 17 5.538 -8.136 -3.032 1.00 0.00 O ATOM 560 CB LEU B 17 5.784 -6.477 -5.780 1.00 0.00 C ATOM 561 CG LEU B 17 6.072 -6.982 -7.214 1.00 0.00 C ATOM 562 CD1 LEU B 17 4.900 -7.806 -7.763 1.00 0.00 C ATOM 563 CD2 LEU B 17 6.296 -5.780 -8.133 1.00 0.00 C ATOM 0 H LEU B 17 3.281 -5.744 -5.425 1.00 0.00 H new ATOM 0 HA LEU B 17 4.747 -8.352 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.475 -5.432 -5.814 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.696 -6.521 -5.185 1.00 0.00 H new ATOM 0 HG LEU B 17 6.958 -7.616 -7.179 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.135 -8.145 -8.772 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.730 -8.670 -7.120 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.002 -7.189 -7.788 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.500 -6.129 -9.145 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.404 -5.154 -8.137 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.145 -5.199 -7.772 1.00 0.00 H new ATOM 575 N VAL B 18 4.337 -6.310 -2.938 1.00 0.00 N ATOM 576 CA VAL B 18 4.509 -6.243 -1.468 1.00 0.00 C ATOM 577 C VAL B 18 3.870 -7.480 -0.830 1.00 0.00 C ATOM 578 O VAL B 18 4.295 -7.948 0.207 1.00 0.00 O ATOM 579 CB VAL B 18 3.832 -4.979 -0.954 1.00 0.00 C ATOM 580 CG1 VAL B 18 3.702 -5.060 0.558 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.679 -3.757 -1.306 1.00 0.00 C ATOM 0 H VAL B 18 3.779 -5.562 -3.349 1.00 0.00 H new ATOM 0 HA VAL B 18 5.568 -6.218 -1.210 1.00 0.00 H new ATOM 0 HB VAL B 18 2.848 -4.889 -1.414 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.218 -4.157 0.930 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.102 -5.930 0.826 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.692 -5.151 1.004 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.190 -2.856 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.662 -3.851 -0.845 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.790 -3.691 -2.388 1.00 0.00 H new ATOM 591 N CYS B 19 2.853 -8.015 -1.451 1.00 0.00 N ATOM 592 CA CYS B 19 2.186 -9.226 -0.895 1.00 0.00 C ATOM 593 C CYS B 19 2.021 -10.262 -2.005 1.00 0.00 C ATOM 594 O CYS B 19 2.514 -11.368 -1.913 1.00 0.00 O ATOM 595 CB CYS B 19 0.811 -8.850 -0.342 1.00 0.00 C ATOM 596 SG CYS B 19 1.030 -7.834 1.141 1.00 0.00 S ATOM 0 H CYS B 19 2.455 -7.664 -2.322 1.00 0.00 H new ATOM 0 HA CYS B 19 2.795 -9.640 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.240 -8.303 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.243 -9.749 -0.102 1.00 0.00 H new ATOM 601 N GLY B 20 1.336 -9.911 -3.059 1.00 0.00 N ATOM 602 CA GLY B 20 1.151 -10.879 -4.173 1.00 0.00 C ATOM 603 C GLY B 20 -0.249 -10.735 -4.766 1.00 0.00 C ATOM 604 O GLY B 20 -1.175 -10.285 -4.115 1.00 0.00 O ATOM 0 H GLY B 20 0.899 -9.000 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.901 -10.705 -4.945 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.298 -11.896 -3.810 1.00 0.00 H new ATOM 608 N GLU B 21 -0.413 -11.134 -5.997 1.00 0.00 N ATOM 609 CA GLU B 21 -1.752 -11.039 -6.637 1.00 0.00 C ATOM 610 C GLU B 21 -2.760 -11.822 -5.795 1.00 0.00 C ATOM 611 O GLU B 21 -3.956 -11.686 -5.962 1.00 0.00 O ATOM 612 CB GLU B 21 -1.690 -11.630 -8.048 1.00 0.00 C ATOM 613 CG GLU B 21 -1.146 -13.059 -7.985 1.00 0.00 C ATOM 614 CD GLU B 21 -0.751 -13.519 -9.390 1.00 0.00 C ATOM 615 OE1 GLU B 21 -1.283 -12.970 -10.343 1.00 0.00 O ATOM 616 OE2 GLU B 21 0.076 -14.409 -9.491 1.00 0.00 O ATOM 0 H GLU B 21 0.324 -11.522 -6.586 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.058 -9.995 -6.701 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -2.683 -11.628 -8.497 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.052 -11.015 -8.683 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.283 -13.101 -7.321 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.900 -13.728 -7.571 1.00 0.00 H new ATOM 623 N ARG B 22 -2.276 -12.646 -4.895 1.00 0.00 N ATOM 624 CA ARG B 22 -3.186 -13.452 -4.033 1.00 0.00 C ATOM 625 C ARG B 22 -4.429 -12.647 -3.681 1.00 0.00 C ATOM 626 O ARG B 22 -5.531 -13.157 -3.699 1.00 0.00 O ATOM 627 CB ARG B 22 -2.463 -13.847 -2.742 1.00 0.00 C ATOM 628 CG ARG B 22 -2.051 -15.319 -2.822 1.00 0.00 C ATOM 629 CD ARG B 22 -1.295 -15.710 -1.551 1.00 0.00 C ATOM 630 NE ARG B 22 -2.248 -15.784 -0.407 1.00 0.00 N ATOM 631 CZ ARG B 22 -2.780 -16.928 -0.076 1.00 0.00 C ATOM 632 NH1 ARG B 22 -2.112 -17.770 0.663 1.00 0.00 N ATOM 633 NH2 ARG B 22 -3.984 -17.230 -0.480 1.00 0.00 N ATOM 0 H ARG B 22 -1.281 -12.792 -4.723 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.480 -14.348 -4.580 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.584 -13.219 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.115 -13.686 -1.883 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.933 -15.948 -2.941 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.422 -15.484 -3.697 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.802 -16.672 -1.690 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.514 -14.979 -1.341 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.484 -14.941 0.116 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.173 -17.534 0.983 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.529 -18.664 0.921 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.509 -16.571 -1.055 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.399 -18.125 -0.221 1.00 0.00 H new ATOM 647 N GLY B 23 -4.274 -11.397 -3.358 1.00 0.00 N ATOM 648 CA GLY B 23 -5.480 -10.597 -3.007 1.00 0.00 C ATOM 649 C GLY B 23 -5.110 -9.137 -2.731 1.00 0.00 C ATOM 650 O GLY B 23 -4.172 -8.847 -2.015 1.00 0.00 O ATOM 0 H GLY B 23 -3.384 -10.900 -3.321 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.202 -10.645 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.962 -11.026 -2.128 1.00 0.00 H new ATOM 654 N PHE B 24 -5.868 -8.215 -3.265 1.00 0.00 N ATOM 655 CA PHE B 24 -5.597 -6.775 -3.007 1.00 0.00 C ATOM 656 C PHE B 24 -6.760 -5.962 -3.579 1.00 0.00 C ATOM 657 O PHE B 24 -7.091 -6.074 -4.742 1.00 0.00 O ATOM 658 CB PHE B 24 -4.289 -6.322 -3.667 1.00 0.00 C ATOM 659 CG PHE B 24 -4.364 -6.347 -5.186 1.00 0.00 C ATOM 660 CD1 PHE B 24 -5.111 -7.315 -5.883 1.00 0.00 C ATOM 661 CD2 PHE B 24 -3.669 -5.365 -5.907 1.00 0.00 C ATOM 662 CE1 PHE B 24 -5.155 -7.289 -7.286 1.00 0.00 C ATOM 663 CE2 PHE B 24 -3.719 -5.342 -7.297 1.00 0.00 C ATOM 664 CZ PHE B 24 -4.458 -6.298 -7.990 1.00 0.00 C ATOM 0 H PHE B 24 -6.667 -8.402 -3.871 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.499 -6.620 -1.933 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.049 -5.312 -3.335 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.476 -6.968 -3.336 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.650 -8.077 -5.339 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.091 -4.621 -5.379 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.726 -8.032 -7.822 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.182 -4.579 -7.841 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.494 -6.275 -9.069 1.00 0.00 H new ATOM 674 N PHE B 25 -7.395 -5.156 -2.772 1.00 0.00 N ATOM 675 CA PHE B 25 -8.550 -4.354 -3.283 1.00 0.00 C ATOM 676 C PHE B 25 -8.116 -2.914 -3.582 1.00 0.00 C ATOM 677 O PHE B 25 -7.506 -2.252 -2.766 1.00 0.00 O ATOM 678 CB PHE B 25 -9.687 -4.339 -2.251 1.00 0.00 C ATOM 679 CG PHE B 25 -9.143 -4.589 -0.865 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.704 -3.516 -0.079 1.00 0.00 C ATOM 681 CD2 PHE B 25 -9.080 -5.896 -0.363 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.202 -3.749 1.208 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.577 -6.130 0.923 1.00 0.00 C ATOM 684 CZ PHE B 25 -8.138 -5.056 1.708 1.00 0.00 C ATOM 0 H PHE B 25 -7.168 -5.017 -1.787 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.904 -4.818 -4.204 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.200 -3.378 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.425 -5.101 -2.502 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.753 -2.509 -0.465 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.420 -6.723 -0.968 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.865 -2.921 1.814 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.528 -7.137 1.309 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.750 -5.236 2.700 1.00 0.00 H new ATOM 694 N TYR B 26 -8.443 -2.429 -4.751 1.00 0.00 N ATOM 695 CA TYR B 26 -8.074 -1.029 -5.127 1.00 0.00 C ATOM 696 C TYR B 26 -9.352 -0.247 -5.445 1.00 0.00 C ATOM 697 O TYR B 26 -9.649 0.037 -6.588 1.00 0.00 O ATOM 698 CB TYR B 26 -7.163 -1.061 -6.363 1.00 0.00 C ATOM 699 CG TYR B 26 -7.134 0.294 -7.039 1.00 0.00 C ATOM 700 CD1 TYR B 26 -6.968 1.459 -6.280 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.267 0.380 -8.433 1.00 0.00 C ATOM 702 CE1 TYR B 26 -6.936 2.710 -6.913 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.233 1.630 -9.066 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.068 2.796 -8.306 1.00 0.00 C ATOM 705 OH TYR B 26 -7.034 4.027 -8.929 1.00 0.00 O ATOM 0 H TYR B 26 -8.953 -2.945 -5.467 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.546 -0.547 -4.304 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.153 -1.349 -6.070 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.519 -1.816 -7.064 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.865 1.394 -5.207 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.396 -0.518 -9.019 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.810 3.608 -6.327 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.334 1.695 -10.139 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.138 3.907 -9.896 1.00 0.00 H new ATOM 715 N THR B 27 -10.117 0.093 -4.445 1.00 0.00 N ATOM 716 CA THR B 27 -11.377 0.847 -4.695 1.00 0.00 C ATOM 717 C THR B 27 -11.056 2.221 -5.288 1.00 0.00 C ATOM 718 O THR B 27 -9.916 2.640 -5.334 1.00 0.00 O ATOM 719 CB THR B 27 -12.134 1.025 -3.376 1.00 0.00 C ATOM 720 OG1 THR B 27 -11.250 1.539 -2.390 1.00 0.00 O ATOM 721 CG2 THR B 27 -12.687 -0.325 -2.919 1.00 0.00 C ATOM 0 H THR B 27 -9.924 -0.119 -3.466 1.00 0.00 H new ATOM 0 HA THR B 27 -11.993 0.289 -5.400 1.00 0.00 H new ATOM 0 HB THR B 27 -12.960 1.722 -3.520 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.734 1.655 -1.546 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.226 -0.198 -1.980 1.00 0.00 H new ATOM 0 HG22 THR B 27 -13.366 -0.716 -3.677 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.864 -1.025 -2.774 1.00 0.00 H new