USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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) USER MOD Single : A 8 THR OG1 : rot -41:sc= 0.0572 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= -0.475 X(o=-0.47,f=-0.55) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 19 TYR OH : rot 93:sc= 0.00173 USER MOD Single : B 4 GLN : amide:sc= -0.0446 X(o=-0.045,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.92! C(o=-2.9!,f=-3.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.012 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.516 3.742 0.719 1.00 0.00 N ATOM 11 CA ILE A 2 -4.114 3.493 0.280 1.00 0.00 C ATOM 12 C ILE A 2 -3.845 4.246 -1.025 1.00 0.00 C ATOM 13 O ILE A 2 -2.757 4.735 -1.256 1.00 0.00 O ATOM 14 CB ILE A 2 -3.910 1.993 0.052 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.461 1.734 -0.366 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.850 1.510 -1.054 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.193 0.230 -0.368 1.00 0.00 C ATOM 0 HA ILE A 2 -3.426 3.842 1.050 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.127 1.454 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.278 2.148 -1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.778 2.235 0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.704 0.442 -1.215 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.883 1.694 -0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.634 2.049 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.161 0.045 -0.666 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.360 -0.171 0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.867 -0.259 -1.072 1.00 0.00 H new ATOM 29 N VAL A 3 -4.826 4.340 -1.879 1.00 0.00 N ATOM 30 CA VAL A 3 -4.623 5.059 -3.168 1.00 0.00 C ATOM 31 C VAL A 3 -4.165 6.490 -2.887 1.00 0.00 C ATOM 32 O VAL A 3 -2.988 6.788 -2.934 1.00 0.00 O ATOM 33 CB VAL A 3 -5.935 5.075 -3.949 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.703 5.683 -5.333 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.439 3.642 -4.102 1.00 0.00 C ATOM 0 H VAL A 3 -5.759 3.951 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.860 4.550 -3.757 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.673 5.673 -3.414 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.641 5.693 -5.888 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.334 6.703 -5.225 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.968 5.087 -5.874 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.376 3.643 -4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.698 3.051 -4.640 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.603 3.207 -3.116 1.00 0.00 H new ATOM 45 N GLU A 4 -5.073 7.379 -2.586 1.00 0.00 N ATOM 46 CA GLU A 4 -4.660 8.779 -2.297 1.00 0.00 C ATOM 47 C GLU A 4 -3.471 8.747 -1.344 1.00 0.00 C ATOM 48 O GLU A 4 -2.525 9.495 -1.487 1.00 0.00 O ATOM 49 CB GLU A 4 -5.822 9.536 -1.650 1.00 0.00 C ATOM 50 CG GLU A 4 -6.197 10.737 -2.521 1.00 0.00 C ATOM 51 CD GLU A 4 -7.553 11.288 -2.077 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.355 10.509 -1.588 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.768 12.478 -2.234 1.00 0.00 O ATOM 0 H GLU A 4 -6.075 7.197 -2.528 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.382 9.285 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.681 8.875 -1.534 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.541 9.871 -0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.434 11.511 -2.439 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.239 10.440 -3.569 1.00 0.00 H new ATOM 60 N GLN A 5 -3.499 7.870 -0.380 1.00 0.00 N ATOM 61 CA GLN A 5 -2.360 7.781 0.566 1.00 0.00 C ATOM 62 C GLN A 5 -1.075 7.592 -0.238 1.00 0.00 C ATOM 63 O GLN A 5 -0.023 8.078 0.127 1.00 0.00 O ATOM 64 CB GLN A 5 -2.562 6.583 1.498 1.00 0.00 C ATOM 65 CG GLN A 5 -1.608 6.696 2.688 1.00 0.00 C ATOM 66 CD GLN A 5 -2.368 6.398 3.982 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.754 7.303 4.695 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.602 5.158 4.317 1.00 0.00 N ATOM 0 H GLN A 5 -4.261 7.214 -0.209 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.297 8.691 1.163 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.594 6.550 1.847 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.379 5.654 0.958 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.780 5.997 2.571 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.178 7.697 2.729 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.278 4.398 3.719 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.109 4.949 5.177 1.00 0.00 H new ATOM 77 N CYS A 6 -1.154 6.890 -1.339 1.00 0.00 N ATOM 78 CA CYS A 6 0.063 6.675 -2.170 1.00 0.00 C ATOM 79 C CYS A 6 -0.007 7.546 -3.428 1.00 0.00 C ATOM 80 O CYS A 6 0.953 7.667 -4.163 1.00 0.00 O ATOM 81 CB CYS A 6 0.149 5.202 -2.574 1.00 0.00 C ATOM 82 SG CYS A 6 1.223 4.319 -1.415 1.00 0.00 S ATOM 0 H CYS A 6 -2.007 6.459 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 6 0.946 6.949 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.846 4.756 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.540 5.114 -3.588 1.00 0.00 H new ATOM 87 N CYS A 7 -1.136 8.151 -3.688 1.00 0.00 N ATOM 88 CA CYS A 7 -1.258 9.006 -4.902 1.00 0.00 C ATOM 89 C CYS A 7 -1.175 10.479 -4.500 1.00 0.00 C ATOM 90 O CYS A 7 -0.748 11.320 -5.267 1.00 0.00 O ATOM 91 CB CYS A 7 -2.605 8.738 -5.576 1.00 0.00 C ATOM 92 SG CYS A 7 -2.541 9.300 -7.295 1.00 0.00 S ATOM 0 H CYS A 7 -1.976 8.090 -3.113 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.449 8.773 -5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.837 7.674 -5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.401 9.257 -5.042 1.00 0.00 H new ATOM 97 N THR A 8 -1.582 10.797 -3.304 1.00 0.00 N ATOM 98 CA THR A 8 -1.529 12.214 -2.849 1.00 0.00 C ATOM 99 C THR A 8 -0.179 12.486 -2.180 1.00 0.00 C ATOM 100 O THR A 8 0.138 13.608 -1.837 1.00 0.00 O ATOM 101 CB THR A 8 -2.667 12.467 -1.855 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.866 13.866 -1.710 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.311 11.857 -0.498 1.00 0.00 C ATOM 0 H THR A 8 -1.950 10.136 -2.620 1.00 0.00 H new ATOM 0 HA THR A 8 -1.642 12.881 -3.704 1.00 0.00 H new ATOM 0 HB THR A 8 -3.582 12.006 -2.228 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.997 14.318 -1.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.122 12.039 0.207 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.161 10.783 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.395 12.314 -0.123 1.00 0.00 H new ATOM 111 N SER A 9 0.617 11.470 -1.990 1.00 0.00 N ATOM 112 CA SER A 9 1.945 11.672 -1.342 1.00 0.00 C ATOM 113 C SER A 9 2.884 10.529 -1.734 1.00 0.00 C ATOM 114 O SER A 9 2.464 9.525 -2.273 1.00 0.00 O ATOM 115 CB SER A 9 1.772 11.692 0.177 1.00 0.00 C ATOM 116 OG SER A 9 2.279 12.915 0.692 1.00 0.00 O ATOM 0 H SER A 9 0.406 10.508 -2.255 1.00 0.00 H new ATOM 0 HA SER A 9 2.370 12.620 -1.672 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.719 11.584 0.436 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.298 10.849 0.625 1.00 0.00 H new ATOM 0 HG SER A 9 2.168 12.931 1.666 1.00 0.00 H new ATOM 122 N ILE A 10 4.153 10.672 -1.466 1.00 0.00 N ATOM 123 CA ILE A 10 5.117 9.594 -1.822 1.00 0.00 C ATOM 124 C ILE A 10 5.083 8.503 -0.750 1.00 0.00 C ATOM 125 O ILE A 10 5.071 8.781 0.432 1.00 0.00 O ATOM 126 CB ILE A 10 6.526 10.181 -1.908 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.577 11.226 -3.025 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.525 9.065 -2.210 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.331 10.544 -4.371 1.00 0.00 C ATOM 0 H ILE A 10 4.564 11.490 -1.015 1.00 0.00 H new ATOM 0 HA ILE A 10 4.842 9.164 -2.785 1.00 0.00 H new ATOM 0 HB ILE A 10 6.782 10.651 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.825 11.996 -2.852 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.547 11.723 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.530 9.483 -2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.490 8.320 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.269 8.595 -3.159 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.367 11.287 -5.167 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.100 9.790 -4.543 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.351 10.067 -4.364 1.00 0.00 H new ATOM 141 N CYS A 11 5.069 7.261 -1.155 1.00 0.00 N ATOM 142 CA CYS A 11 5.038 6.155 -0.157 1.00 0.00 C ATOM 143 C CYS A 11 6.011 5.055 -0.586 1.00 0.00 C ATOM 144 O CYS A 11 6.859 5.259 -1.431 1.00 0.00 O ATOM 145 CB CYS A 11 3.620 5.584 -0.072 1.00 0.00 C ATOM 146 SG CYS A 11 3.053 5.117 -1.726 1.00 0.00 S ATOM 0 H CYS A 11 5.078 6.966 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 11 5.332 6.537 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.606 4.716 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.945 6.323 0.360 1.00 0.00 H new ATOM 151 N SER A 12 5.898 3.890 -0.008 1.00 0.00 N ATOM 152 CA SER A 12 6.818 2.781 -0.381 1.00 0.00 C ATOM 153 C SER A 12 6.147 1.440 -0.092 1.00 0.00 C ATOM 154 O SER A 12 5.192 1.359 0.658 1.00 0.00 O ATOM 155 CB SER A 12 8.107 2.890 0.434 1.00 0.00 C ATOM 156 OG SER A 12 7.882 3.733 1.556 1.00 0.00 O ATOM 0 H SER A 12 5.208 3.659 0.707 1.00 0.00 H new ATOM 0 HA SER A 12 7.052 2.848 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.426 1.902 0.765 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.909 3.294 -0.184 1.00 0.00 H new ATOM 0 HG SER A 12 8.706 3.804 2.082 1.00 0.00 H new ATOM 162 N LEU A 13 6.641 0.382 -0.678 1.00 0.00 N ATOM 163 CA LEU A 13 6.033 -0.948 -0.428 1.00 0.00 C ATOM 164 C LEU A 13 5.792 -1.107 1.071 1.00 0.00 C ATOM 165 O LEU A 13 4.931 -1.848 1.496 1.00 0.00 O ATOM 166 CB LEU A 13 6.977 -2.048 -0.917 1.00 0.00 C ATOM 167 CG LEU A 13 7.507 -1.693 -2.308 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.146 -2.931 -2.939 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.354 -1.212 -3.193 1.00 0.00 C ATOM 0 H LEU A 13 7.437 0.385 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 13 5.088 -1.028 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.807 -2.165 -0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.452 -3.003 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 13 8.250 -0.900 -2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.524 -2.680 -3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.969 -3.275 -2.313 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.401 -3.722 -3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.735 -0.960 -4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.609 -2.003 -3.282 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.895 -0.330 -2.746 1.00 0.00 H new ATOM 181 N TYR A 14 6.547 -0.411 1.879 1.00 0.00 N ATOM 182 CA TYR A 14 6.356 -0.520 3.348 1.00 0.00 C ATOM 183 C TYR A 14 4.885 -0.285 3.680 1.00 0.00 C ATOM 184 O TYR A 14 4.234 -1.110 4.290 1.00 0.00 O ATOM 185 CB TYR A 14 7.208 0.531 4.062 1.00 0.00 C ATOM 186 CG TYR A 14 8.202 -0.176 4.994 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.381 -0.757 4.479 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.948 -0.261 6.380 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.282 -1.405 5.335 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.855 -0.911 7.227 1.00 0.00 C ATOM 191 CZ TYR A 14 10.019 -1.480 6.705 1.00 0.00 C ATOM 192 OH TYR A 14 10.909 -2.117 7.545 1.00 0.00 O ATOM 0 H TYR A 14 7.286 0.227 1.582 1.00 0.00 H new ATOM 0 HA TYR A 14 6.658 -1.513 3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.744 1.139 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.571 1.206 4.634 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.590 -0.702 3.421 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.050 0.177 6.789 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.182 -1.848 4.934 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.654 -0.972 8.286 1.00 0.00 H new ATOM 0 HH TYR A 14 10.575 -2.078 8.466 1.00 0.00 H new ATOM 202 N GLN A 15 4.354 0.837 3.280 1.00 0.00 N ATOM 203 CA GLN A 15 2.925 1.127 3.569 1.00 0.00 C ATOM 204 C GLN A 15 2.050 0.125 2.814 1.00 0.00 C ATOM 205 O GLN A 15 1.145 -0.467 3.370 1.00 0.00 O ATOM 206 CB GLN A 15 2.586 2.547 3.110 1.00 0.00 C ATOM 207 CG GLN A 15 3.555 3.539 3.757 1.00 0.00 C ATOM 208 CD GLN A 15 3.189 4.960 3.328 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.049 5.741 2.974 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.938 5.330 3.344 1.00 0.00 N ATOM 0 H GLN A 15 4.850 1.565 2.765 1.00 0.00 H new ATOM 0 HA GLN A 15 2.743 1.043 4.640 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.651 2.615 2.024 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.560 2.794 3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.510 3.452 4.843 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.579 3.310 3.461 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.216 4.674 3.641 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.682 6.275 3.059 1.00 0.00 H new ATOM 219 N LEU A 16 2.316 -0.072 1.551 1.00 0.00 N ATOM 220 CA LEU A 16 1.507 -1.035 0.758 1.00 0.00 C ATOM 221 C LEU A 16 1.647 -2.436 1.354 1.00 0.00 C ATOM 222 O LEU A 16 0.784 -3.277 1.201 1.00 0.00 O ATOM 223 CB LEU A 16 2.019 -1.048 -0.680 1.00 0.00 C ATOM 224 CG LEU A 16 0.922 -0.567 -1.623 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.860 0.959 -1.606 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.239 -1.040 -3.039 1.00 0.00 C ATOM 0 H LEU A 16 3.062 0.395 1.035 1.00 0.00 H new ATOM 0 HA LEU A 16 0.459 -0.736 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.895 -0.406 -0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.332 -2.055 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.037 -0.971 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.075 1.299 -2.281 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.643 1.303 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.818 1.366 -1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.459 -0.700 -3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.199 -0.630 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.286 -2.129 -3.057 1.00 0.00 H new ATOM 238 N GLU A 17 2.730 -2.689 2.030 1.00 0.00 N ATOM 239 CA GLU A 17 2.936 -4.035 2.635 1.00 0.00 C ATOM 240 C GLU A 17 1.803 -4.329 3.614 1.00 0.00 C ATOM 241 O GLU A 17 1.431 -5.465 3.830 1.00 0.00 O ATOM 242 CB GLU A 17 4.277 -4.069 3.371 1.00 0.00 C ATOM 243 CG GLU A 17 5.322 -4.759 2.493 1.00 0.00 C ATOM 244 CD GLU A 17 5.698 -6.107 3.110 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.223 -6.106 4.212 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.453 -7.118 2.472 1.00 0.00 O ATOM 0 H GLU A 17 3.484 -2.021 2.191 1.00 0.00 H new ATOM 0 HA GLU A 17 2.941 -4.790 1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.599 -3.055 3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.172 -4.601 4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.928 -4.905 1.487 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.207 -4.130 2.401 1.00 0.00 H new ATOM 253 N ASN A 18 1.244 -3.308 4.195 1.00 0.00 N ATOM 254 CA ASN A 18 0.123 -3.518 5.150 1.00 0.00 C ATOM 255 C ASN A 18 -1.147 -3.854 4.365 1.00 0.00 C ATOM 256 O ASN A 18 -2.195 -4.088 4.932 1.00 0.00 O ATOM 257 CB ASN A 18 -0.102 -2.241 5.962 1.00 0.00 C ATOM 258 CG ASN A 18 0.661 -2.333 7.285 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.298 -3.097 8.157 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.711 -1.581 7.472 1.00 0.00 N ATOM 0 H ASN A 18 1.515 -2.335 4.050 1.00 0.00 H new ATOM 0 HA ASN A 18 0.365 -4.338 5.827 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.236 -1.373 5.395 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.166 -2.102 6.153 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.227 -1.635 8.350 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.016 -0.940 6.740 1.00 0.00 H new ATOM 267 N TYR A 19 -1.061 -3.874 3.061 1.00 0.00 N ATOM 268 CA TYR A 19 -2.259 -4.189 2.237 1.00 0.00 C ATOM 269 C TYR A 19 -2.136 -5.599 1.657 1.00 0.00 C ATOM 270 O TYR A 19 -3.108 -6.178 1.214 1.00 0.00 O ATOM 271 CB TYR A 19 -2.372 -3.178 1.094 1.00 0.00 C ATOM 272 CG TYR A 19 -3.425 -2.119 1.450 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.260 -1.291 2.584 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.575 -1.958 0.650 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.227 -0.328 2.901 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.535 -0.993 0.977 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.361 -0.178 2.099 1.00 0.00 C ATOM 278 OH TYR A 19 -6.309 0.772 2.415 1.00 0.00 O ATOM 0 H TYR A 19 -0.210 -3.685 2.532 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.149 -4.135 2.864 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.407 -2.702 0.918 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.650 -3.686 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.385 -1.401 3.208 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.716 -2.583 -0.220 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.095 0.301 3.769 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.414 -0.878 0.360 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.110 1.604 1.937 1.00 0.00 H new ATOM 288 N CYS A 20 -0.954 -6.162 1.646 1.00 0.00 N ATOM 289 CA CYS A 20 -0.803 -7.533 1.084 1.00 0.00 C ATOM 290 C CYS A 20 -1.931 -8.417 1.612 1.00 0.00 C ATOM 291 O CYS A 20 -1.920 -8.847 2.748 1.00 0.00 O ATOM 292 CB CYS A 20 0.537 -8.145 1.490 1.00 0.00 C ATOM 293 SG CYS A 20 0.561 -9.840 0.884 1.00 0.00 S ATOM 0 H CYS A 20 -0.097 -5.735 1.998 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.844 -7.468 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.364 -7.574 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.656 -8.123 2.573 1.00 0.00 H new ATOM 366 N GLN B 4 7.886 7.432 -4.809 1.00 0.00 N ATOM 367 CA GLN B 4 7.018 7.853 -5.946 1.00 0.00 C ATOM 368 C GLN B 4 5.549 7.660 -5.567 1.00 0.00 C ATOM 369 O GLN B 4 5.226 7.318 -4.446 1.00 0.00 O ATOM 370 CB GLN B 4 7.342 7.004 -7.177 1.00 0.00 C ATOM 371 CG GLN B 4 8.261 7.790 -8.113 1.00 0.00 C ATOM 372 CD GLN B 4 9.207 6.825 -8.830 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.389 7.083 -8.940 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.733 5.715 -9.328 1.00 0.00 N ATOM 0 HA GLN B 4 7.200 8.904 -6.171 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.824 6.074 -6.874 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.423 6.732 -7.696 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.668 8.343 -8.842 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.834 8.523 -7.546 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.741 5.498 -9.236 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.355 5.065 -9.809 1.00 0.00 H new ATOM 383 N HIS B 5 4.654 7.878 -6.491 1.00 0.00 N ATOM 384 CA HIS B 5 3.205 7.709 -6.183 1.00 0.00 C ATOM 385 C HIS B 5 2.695 6.411 -6.810 1.00 0.00 C ATOM 386 O HIS B 5 3.241 5.916 -7.775 1.00 0.00 O ATOM 387 CB HIS B 5 2.422 8.895 -6.751 1.00 0.00 C ATOM 388 CG HIS B 5 3.204 10.160 -6.536 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.842 11.075 -5.571 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.319 10.646 -7.162 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.732 12.076 -5.637 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.655 11.857 -6.597 1.00 0.00 N ATOM 0 H HIS B 5 4.863 8.166 -7.447 1.00 0.00 H new ATOM 0 HA HIS B 5 3.066 7.666 -5.103 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.236 8.746 -7.815 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.449 8.969 -6.265 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.849 10.160 -7.968 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.713 12.949 -5.001 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.437 12.461 -6.851 1.00 0.00 H new ATOM 400 N LEU B 6 1.651 5.852 -6.260 1.00 0.00 N ATOM 401 CA LEU B 6 1.104 4.583 -6.812 1.00 0.00 C ATOM 402 C LEU B 6 -0.365 4.781 -7.183 1.00 0.00 C ATOM 403 O LEU B 6 -1.258 4.465 -6.422 1.00 0.00 O ATOM 404 CB LEU B 6 1.231 3.480 -5.761 1.00 0.00 C ATOM 405 CG LEU B 6 2.709 3.216 -5.477 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.446 2.979 -6.796 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.319 4.426 -4.768 1.00 0.00 C ATOM 0 H LEU B 6 1.153 6.222 -5.450 1.00 0.00 H new ATOM 0 HA LEU B 6 1.662 4.298 -7.704 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.721 3.776 -4.844 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.749 2.569 -6.115 1.00 0.00 H new ATOM 0 HG LEU B 6 2.803 2.336 -4.841 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.501 2.791 -6.595 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.014 2.117 -7.304 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.349 3.860 -7.430 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.373 4.236 -4.566 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.224 5.306 -5.404 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.795 4.599 -3.828 1.00 0.00 H new ATOM 419 N CYS B 7 -0.619 5.306 -8.348 1.00 0.00 N ATOM 420 CA CYS B 7 -2.025 5.532 -8.777 1.00 0.00 C ATOM 421 C CYS B 7 -2.362 4.606 -9.946 1.00 0.00 C ATOM 422 O CYS B 7 -1.500 4.210 -10.707 1.00 0.00 O ATOM 423 CB CYS B 7 -2.202 6.988 -9.216 1.00 0.00 C ATOM 424 SG CYS B 7 -1.198 8.069 -8.167 1.00 0.00 S ATOM 0 H CYS B 7 0.090 5.589 -9.024 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.692 5.320 -7.942 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.907 7.102 -10.259 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.252 7.273 -9.149 1.00 0.00 H new ATOM 429 N GLY B 8 -3.611 4.260 -10.099 1.00 0.00 N ATOM 430 CA GLY B 8 -4.007 3.364 -11.222 1.00 0.00 C ATOM 431 C GLY B 8 -3.232 2.047 -11.134 1.00 0.00 C ATOM 432 O GLY B 8 -3.298 1.342 -10.146 1.00 0.00 O ATOM 0 H GLY B 8 -4.375 4.560 -9.494 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.079 3.169 -11.183 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.806 3.851 -12.176 1.00 0.00 H new ATOM 436 N SER B 9 -2.503 1.707 -12.162 1.00 0.00 N ATOM 437 CA SER B 9 -1.730 0.433 -12.141 1.00 0.00 C ATOM 438 C SER B 9 -0.621 0.520 -11.092 1.00 0.00 C ATOM 439 O SER B 9 -0.435 -0.383 -10.300 1.00 0.00 O ATOM 440 CB SER B 9 -1.111 0.190 -13.518 1.00 0.00 C ATOM 441 OG SER B 9 -2.005 0.648 -14.523 1.00 0.00 O ATOM 0 H SER B 9 -2.409 2.257 -13.016 1.00 0.00 H new ATOM 0 HA SER B 9 -2.399 -0.391 -11.891 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.158 0.712 -13.598 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.905 -0.872 -13.655 1.00 0.00 H new ATOM 0 HG SER B 9 -1.610 0.495 -15.407 1.00 0.00 H new ATOM 447 N ASP B 10 0.119 1.595 -11.078 1.00 0.00 N ATOM 448 CA ASP B 10 1.214 1.727 -10.075 1.00 0.00 C ATOM 449 C ASP B 10 0.699 1.283 -8.708 1.00 0.00 C ATOM 450 O ASP B 10 1.448 0.837 -7.863 1.00 0.00 O ATOM 451 CB ASP B 10 1.671 3.186 -10.000 1.00 0.00 C ATOM 452 CG ASP B 10 2.025 3.684 -11.402 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.269 3.405 -12.317 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.048 4.337 -11.537 1.00 0.00 O ATOM 0 H ASP B 10 0.014 2.385 -11.715 1.00 0.00 H new ATOM 0 HA ASP B 10 2.056 1.102 -10.371 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.881 3.804 -9.572 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.536 3.274 -9.343 1.00 0.00 H new ATOM 459 N LEU B 11 -0.580 1.400 -8.487 1.00 0.00 N ATOM 460 CA LEU B 11 -1.151 0.984 -7.179 1.00 0.00 C ATOM 461 C LEU B 11 -1.311 -0.535 -7.162 1.00 0.00 C ATOM 462 O LEU B 11 -1.137 -1.177 -6.145 1.00 0.00 O ATOM 463 CB LEU B 11 -2.514 1.654 -6.985 1.00 0.00 C ATOM 464 CG LEU B 11 -2.893 1.661 -5.502 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.714 2.150 -4.659 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.077 2.603 -5.297 1.00 0.00 C ATOM 0 H LEU B 11 -1.255 1.767 -9.158 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.485 1.286 -6.370 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.483 2.675 -7.365 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.273 1.123 -7.559 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.157 0.649 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.995 2.151 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.862 1.487 -4.806 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.444 3.161 -4.963 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.354 2.615 -4.243 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.800 3.609 -5.610 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.923 2.258 -5.891 1.00 0.00 H new ATOM 478 N VAL B 12 -1.629 -1.119 -8.284 1.00 0.00 N ATOM 479 CA VAL B 12 -1.784 -2.597 -8.327 1.00 0.00 C ATOM 480 C VAL B 12 -0.405 -3.228 -8.554 1.00 0.00 C ATOM 481 O VAL B 12 -0.114 -4.302 -8.065 1.00 0.00 O ATOM 482 CB VAL B 12 -2.773 -2.975 -9.451 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.050 -3.635 -10.631 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.813 -3.949 -8.900 1.00 0.00 C ATOM 0 H VAL B 12 -1.787 -0.637 -9.169 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.187 -2.972 -7.386 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.251 -2.062 -9.805 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.774 -3.889 -11.405 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.311 -2.944 -11.037 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.550 -4.542 -10.290 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.514 -4.219 -9.690 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.314 -4.847 -8.536 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.355 -3.477 -8.080 1.00 0.00 H new ATOM 494 N GLU B 13 0.448 -2.561 -9.284 1.00 0.00 N ATOM 495 CA GLU B 13 1.807 -3.118 -9.529 1.00 0.00 C ATOM 496 C GLU B 13 2.575 -3.122 -8.213 1.00 0.00 C ATOM 497 O GLU B 13 3.325 -4.030 -7.917 1.00 0.00 O ATOM 498 CB GLU B 13 2.545 -2.254 -10.554 1.00 0.00 C ATOM 499 CG GLU B 13 2.127 -2.667 -11.965 1.00 0.00 C ATOM 500 CD GLU B 13 3.019 -3.814 -12.445 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.221 -3.618 -12.501 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.484 -4.868 -12.747 1.00 0.00 O ATOM 0 H GLU B 13 0.262 -1.658 -9.719 1.00 0.00 H new ATOM 0 HA GLU B 13 1.727 -4.133 -9.918 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.317 -1.201 -10.389 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.622 -2.369 -10.434 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.082 -2.978 -11.970 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.211 -1.818 -12.644 1.00 0.00 H new ATOM 509 N ALA B 14 2.372 -2.119 -7.412 1.00 0.00 N ATOM 510 CA ALA B 14 3.065 -2.064 -6.099 1.00 0.00 C ATOM 511 C ALA B 14 2.512 -3.190 -5.229 1.00 0.00 C ATOM 512 O ALA B 14 3.242 -4.035 -4.749 1.00 0.00 O ATOM 513 CB ALA B 14 2.798 -0.711 -5.437 1.00 0.00 C ATOM 0 H ALA B 14 1.754 -1.332 -7.610 1.00 0.00 H new ATOM 0 HA ALA B 14 4.141 -2.182 -6.226 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.306 -0.671 -4.474 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.171 0.088 -6.078 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.726 -0.585 -5.287 1.00 0.00 H new ATOM 519 N LEU B 15 1.219 -3.223 -5.044 1.00 0.00 N ATOM 520 CA LEU B 15 0.613 -4.311 -4.232 1.00 0.00 C ATOM 521 C LEU B 15 1.033 -5.657 -4.828 1.00 0.00 C ATOM 522 O LEU B 15 0.970 -6.686 -4.187 1.00 0.00 O ATOM 523 CB LEU B 15 -0.909 -4.190 -4.284 1.00 0.00 C ATOM 524 CG LEU B 15 -1.402 -3.372 -3.093 1.00 0.00 C ATOM 525 CD1 LEU B 15 -2.073 -2.092 -3.593 1.00 0.00 C ATOM 526 CD2 LEU B 15 -2.414 -4.202 -2.306 1.00 0.00 C ATOM 0 H LEU B 15 0.559 -2.543 -5.421 1.00 0.00 H new ATOM 0 HA LEU B 15 0.948 -4.238 -3.197 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.214 -3.713 -5.216 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.363 -5.181 -4.270 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.560 -3.110 -2.453 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.424 -1.509 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.355 -1.504 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.919 -2.350 -4.230 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.772 -3.626 -1.453 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.255 -4.457 -2.951 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.938 -5.116 -1.952 1.00 0.00 H new ATOM 538 N TYR B 16 1.454 -5.647 -6.062 1.00 0.00 N ATOM 539 CA TYR B 16 1.880 -6.910 -6.724 1.00 0.00 C ATOM 540 C TYR B 16 3.236 -7.356 -6.167 1.00 0.00 C ATOM 541 O TYR B 16 3.531 -8.532 -6.094 1.00 0.00 O ATOM 542 CB TYR B 16 2.009 -6.669 -8.230 1.00 0.00 C ATOM 543 CG TYR B 16 1.067 -7.620 -8.980 1.00 0.00 C ATOM 544 CD1 TYR B 16 1.072 -9.005 -8.696 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.181 -7.127 -9.959 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.208 -9.868 -9.381 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.678 -8.000 -10.640 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.664 -9.366 -10.351 1.00 0.00 C ATOM 549 OH TYR B 16 -1.512 -10.221 -11.024 1.00 0.00 O ATOM 0 H TYR B 16 1.521 -4.812 -6.644 1.00 0.00 H new ATOM 0 HA TYR B 16 1.139 -7.686 -6.533 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.763 -5.634 -8.466 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.038 -6.832 -8.549 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.744 -9.399 -7.948 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.164 -6.071 -10.185 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.215 -10.925 -9.159 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.353 -7.615 -11.390 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.052 -9.710 -11.663 1.00 0.00 H new ATOM 559 N LEU B 17 4.068 -6.425 -5.783 1.00 0.00 N ATOM 560 CA LEU B 17 5.409 -6.799 -5.242 1.00 0.00 C ATOM 561 C LEU B 17 5.372 -6.801 -3.713 1.00 0.00 C ATOM 562 O LEU B 17 6.158 -7.464 -3.066 1.00 0.00 O ATOM 563 CB LEU B 17 6.451 -5.787 -5.721 1.00 0.00 C ATOM 564 CG LEU B 17 6.266 -5.523 -7.217 1.00 0.00 C ATOM 565 CD1 LEU B 17 6.711 -4.097 -7.543 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.113 -6.516 -8.016 1.00 0.00 C ATOM 0 H LEU B 17 3.878 -5.423 -5.820 1.00 0.00 H new ATOM 0 HA LEU B 17 5.672 -7.795 -5.597 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.351 -4.856 -5.163 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.455 -6.167 -5.531 1.00 0.00 H new ATOM 0 HG LEU B 17 5.215 -5.644 -7.481 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.579 -3.909 -8.609 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.110 -3.389 -6.973 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.762 -3.975 -7.280 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.983 -6.330 -9.082 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.163 -6.393 -7.752 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.797 -7.533 -7.784 1.00 0.00 H new ATOM 578 N VAL B 18 4.469 -6.065 -3.127 1.00 0.00 N ATOM 579 CA VAL B 18 4.389 -6.029 -1.639 1.00 0.00 C ATOM 580 C VAL B 18 4.022 -7.413 -1.128 1.00 0.00 C ATOM 581 O VAL B 18 4.586 -7.920 -0.179 1.00 0.00 O ATOM 582 CB VAL B 18 3.313 -5.030 -1.209 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.448 -3.753 -2.040 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.925 -5.649 -1.428 1.00 0.00 C ATOM 0 H VAL B 18 3.783 -5.487 -3.613 1.00 0.00 H new ATOM 0 HA VAL B 18 5.351 -5.725 -1.227 1.00 0.00 H new ATOM 0 HB VAL B 18 3.436 -4.788 -0.153 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.683 -3.039 -1.736 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.434 -3.318 -1.880 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.323 -3.991 -3.096 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.157 -4.938 -1.122 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.796 -5.890 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.835 -6.559 -0.834 1.00 0.00 H new ATOM 594 N CYS B 19 3.071 -8.018 -1.764 1.00 0.00 N ATOM 595 CA CYS B 19 2.632 -9.369 -1.355 1.00 0.00 C ATOM 596 C CYS B 19 3.704 -10.390 -1.743 1.00 0.00 C ATOM 597 O CYS B 19 3.706 -11.511 -1.275 1.00 0.00 O ATOM 598 CB CYS B 19 1.320 -9.703 -2.078 1.00 0.00 C ATOM 599 SG CYS B 19 -0.127 -9.594 -0.994 1.00 0.00 S ATOM 0 H CYS B 19 2.571 -7.628 -2.563 1.00 0.00 H new ATOM 0 HA CYS B 19 2.478 -9.400 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.190 -9.022 -2.919 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.384 -10.710 -2.491 1.00 0.00 H new ATOM 604 N GLY B 20 4.615 -10.010 -2.597 1.00 0.00 N ATOM 605 CA GLY B 20 5.684 -10.958 -3.020 1.00 0.00 C ATOM 606 C GLY B 20 5.174 -11.831 -4.168 1.00 0.00 C ATOM 607 O GLY B 20 5.891 -12.655 -4.701 1.00 0.00 O ATOM 0 H GLY B 20 4.665 -9.083 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.569 -10.406 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.982 -11.584 -2.179 1.00 0.00 H new ATOM 626 N ARG B 22 1.819 -13.131 -3.932 1.00 0.00 N ATOM 627 CA ARG B 22 0.742 -13.978 -3.347 1.00 0.00 C ATOM 628 C ARG B 22 -0.618 -13.494 -3.851 1.00 0.00 C ATOM 629 O ARG B 22 -1.071 -13.881 -4.910 1.00 0.00 O ATOM 630 CB ARG B 22 0.793 -13.884 -1.820 1.00 0.00 C ATOM 631 CG ARG B 22 -0.422 -14.594 -1.222 1.00 0.00 C ATOM 632 CD ARG B 22 -0.066 -15.136 0.164 1.00 0.00 C ATOM 633 NE ARG B 22 -0.919 -16.318 0.470 1.00 0.00 N ATOM 634 CZ ARG B 22 -1.190 -16.624 1.710 1.00 0.00 C ATOM 635 NH1 ARG B 22 -0.256 -16.558 2.617 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.397 -16.994 2.040 1.00 0.00 N ATOM 0 HA ARG B 22 0.888 -15.015 -3.649 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.712 -14.338 -1.448 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.805 -12.839 -1.510 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.261 -13.902 -1.149 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.737 -15.409 -1.873 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.987 -15.416 0.197 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.214 -14.363 0.918 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.291 -16.888 -0.289 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.687 -16.267 2.358 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.468 -16.797 3.586 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.127 -17.044 1.330 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.610 -17.233 3.008 1.00 0.00 H new ATOM 650 N GLY B 23 -1.271 -12.650 -3.105 1.00 0.00 N ATOM 651 CA GLY B 23 -2.602 -12.141 -3.543 1.00 0.00 C ATOM 652 C GLY B 23 -2.890 -10.803 -2.858 1.00 0.00 C ATOM 653 O GLY B 23 -2.636 -10.629 -1.684 1.00 0.00 O ATOM 0 H GLY B 23 -0.942 -12.289 -2.210 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.617 -12.017 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.379 -12.864 -3.294 1.00 0.00 H new ATOM 657 N PHE B 24 -3.421 -9.857 -3.584 1.00 0.00 N ATOM 658 CA PHE B 24 -3.727 -8.533 -2.978 1.00 0.00 C ATOM 659 C PHE B 24 -5.056 -8.021 -3.536 1.00 0.00 C ATOM 660 O PHE B 24 -5.782 -8.741 -4.191 1.00 0.00 O ATOM 661 CB PHE B 24 -2.608 -7.546 -3.319 1.00 0.00 C ATOM 662 CG PHE B 24 -2.387 -7.537 -4.811 1.00 0.00 C ATOM 663 CD1 PHE B 24 -1.565 -8.506 -5.400 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.006 -6.564 -5.608 1.00 0.00 C ATOM 665 CE1 PHE B 24 -1.361 -8.502 -6.785 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.801 -6.560 -6.993 1.00 0.00 C ATOM 667 CZ PHE B 24 -1.979 -7.530 -7.582 1.00 0.00 C ATOM 0 H PHE B 24 -3.656 -9.946 -4.573 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.801 -8.631 -1.895 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.871 -6.546 -2.973 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.689 -7.829 -2.806 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.089 -9.256 -4.786 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.641 -5.818 -5.154 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.727 -9.249 -7.239 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.276 -5.810 -7.607 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.822 -7.528 -8.651 1.00 0.00 H new ATOM 677 N PHE B 25 -5.383 -6.787 -3.276 1.00 0.00 N ATOM 678 CA PHE B 25 -6.672 -6.236 -3.787 1.00 0.00 C ATOM 679 C PHE B 25 -6.442 -4.862 -4.426 1.00 0.00 C ATOM 680 O PHE B 25 -7.110 -4.491 -5.370 1.00 0.00 O ATOM 681 CB PHE B 25 -7.658 -6.098 -2.625 1.00 0.00 C ATOM 682 CG PHE B 25 -8.264 -7.473 -2.311 1.00 0.00 C ATOM 683 CD1 PHE B 25 -9.370 -7.953 -3.045 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.722 -8.278 -1.286 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.917 -9.209 -2.756 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.279 -9.533 -1.005 1.00 0.00 C ATOM 687 CZ PHE B 25 -9.373 -9.996 -1.738 1.00 0.00 C ATOM 0 H PHE B 25 -4.816 -6.136 -2.733 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.078 -6.913 -4.539 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.149 -5.702 -1.746 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.446 -5.390 -2.883 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.796 -7.349 -3.833 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.875 -7.926 -0.716 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.763 -9.571 -3.322 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.860 -10.144 -0.219 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.799 -10.964 -1.518 1.00 0.00 H new ATOM 697 N TYR B 26 -5.510 -4.102 -3.913 1.00 0.00 N ATOM 698 CA TYR B 26 -5.243 -2.749 -4.486 1.00 0.00 C ATOM 699 C TYR B 26 -6.424 -1.815 -4.168 1.00 0.00 C ATOM 700 O TYR B 26 -6.448 -0.670 -4.577 1.00 0.00 O ATOM 701 CB TYR B 26 -5.018 -2.878 -6.012 1.00 0.00 C ATOM 702 CG TYR B 26 -5.709 -1.729 -6.772 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.043 -0.501 -6.978 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.022 -1.886 -7.268 1.00 0.00 C ATOM 705 CE1 TYR B 26 -5.679 0.540 -7.667 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.648 -0.838 -7.954 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.978 0.371 -8.154 1.00 0.00 C ATOM 708 OH TYR B 26 -7.599 1.400 -8.831 1.00 0.00 O ATOM 0 H TYR B 26 -4.921 -4.360 -3.121 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.345 -2.320 -4.042 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.950 -2.870 -6.227 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.407 -3.835 -6.361 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.040 -0.364 -6.603 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.546 -2.819 -7.118 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.164 1.476 -7.822 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.653 -0.965 -8.330 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.497 1.118 -9.103 1.00 0.00 H new