USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 304 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 Set 1.1: A 5 GLN : amide:sc= -2.74 K(o=-3.8,f=-6.3!) USER MOD Set 1.2: A 15 GLN : amide:sc= -1.02 K(o=-3.8,f=-3.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 9 SER OG : rot -116:sc= 1.13 USER MOD Single : A 12 SER OG : rot 180:sc= 0.103 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0787 K(o=-0.079,f=-0.89) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-0.45) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.498 -0.459 9.496 1.00 0.00 N ATOM 11 CA ILE A 2 -0.971 -0.687 8.102 1.00 0.00 C ATOM 12 C ILE A 2 -1.688 -2.037 8.016 1.00 0.00 C ATOM 13 O ILE A 2 -2.719 -2.163 7.387 1.00 0.00 O ATOM 14 CB ILE A 2 0.222 -0.679 7.147 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.285 -0.635 5.706 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.053 -1.947 7.355 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.900 -0.461 4.754 1.00 0.00 C ATOM 0 HA ILE A 2 -1.663 0.108 7.822 1.00 0.00 H new ATOM 0 HB ILE A 2 0.841 0.196 7.345 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.823 -1.553 5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.989 0.188 5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.904 -1.940 6.673 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.412 -1.982 8.383 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.436 -2.823 7.156 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.539 -0.430 3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.419 0.469 4.985 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.587 -1.299 4.872 1.00 0.00 H new ATOM 29 N VAL A 3 -1.153 -3.046 8.647 1.00 0.00 N ATOM 30 CA VAL A 3 -1.810 -4.384 8.601 1.00 0.00 C ATOM 31 C VAL A 3 -2.804 -4.492 9.756 1.00 0.00 C ATOM 32 O VAL A 3 -3.827 -5.140 9.652 1.00 0.00 O ATOM 33 CB VAL A 3 -0.750 -5.479 8.729 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.332 -6.812 8.260 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.452 -5.121 7.857 1.00 0.00 C ATOM 0 H VAL A 3 -0.291 -3.003 9.191 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.336 -4.504 7.654 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.439 -5.564 9.770 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.576 -7.592 8.352 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.194 -7.069 8.875 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.642 -6.727 7.218 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.210 -5.899 7.945 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.136 -5.039 6.817 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.869 -4.169 8.185 1.00 0.00 H new ATOM 45 N GLU A 4 -2.513 -3.854 10.855 1.00 0.00 N ATOM 46 CA GLU A 4 -3.443 -3.908 12.017 1.00 0.00 C ATOM 47 C GLU A 4 -4.782 -3.288 11.616 1.00 0.00 C ATOM 48 O GLU A 4 -5.768 -3.976 11.440 1.00 0.00 O ATOM 49 CB GLU A 4 -2.845 -3.122 13.187 1.00 0.00 C ATOM 50 CG GLU A 4 -3.063 -3.898 14.486 1.00 0.00 C ATOM 51 CD GLU A 4 -2.913 -2.953 15.680 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.929 -2.234 15.721 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.786 -2.965 16.534 1.00 0.00 O ATOM 0 H GLU A 4 -1.671 -3.297 10.999 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.594 -4.944 12.319 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.780 -2.959 13.023 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.311 -2.139 13.255 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.055 -4.350 14.489 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.342 -4.712 14.561 1.00 0.00 H new ATOM 60 N GLN A 5 -4.822 -1.993 11.463 1.00 0.00 N ATOM 61 CA GLN A 5 -6.095 -1.332 11.065 1.00 0.00 C ATOM 62 C GLN A 5 -6.717 -2.099 9.898 1.00 0.00 C ATOM 63 O GLN A 5 -7.913 -2.306 9.843 1.00 0.00 O ATOM 64 CB GLN A 5 -5.811 0.108 10.634 1.00 0.00 C ATOM 65 CG GLN A 5 -4.958 0.098 9.365 1.00 0.00 C ATOM 66 CD GLN A 5 -4.443 1.511 9.085 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.310 1.690 8.683 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.235 2.531 9.279 1.00 0.00 N ATOM 0 H GLN A 5 -4.029 -1.365 11.596 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.784 -1.327 11.910 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.747 0.636 10.452 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.292 0.642 11.430 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.120 -0.589 9.483 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.547 -0.260 8.521 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.186 2.381 9.616 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.903 3.477 9.093 1.00 0.00 H new ATOM 77 N CYS A 6 -5.912 -2.528 8.965 1.00 0.00 N ATOM 78 CA CYS A 6 -6.454 -3.284 7.803 1.00 0.00 C ATOM 79 C CYS A 6 -6.583 -4.763 8.182 1.00 0.00 C ATOM 80 O CYS A 6 -6.945 -5.092 9.294 1.00 0.00 O ATOM 81 CB CYS A 6 -5.510 -3.131 6.608 1.00 0.00 C ATOM 82 SG CYS A 6 -6.461 -3.255 5.073 1.00 0.00 S ATOM 0 H CYS A 6 -4.902 -2.387 8.958 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.435 -2.893 7.533 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.998 -2.170 6.655 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.741 -3.903 6.636 1.00 0.00 H new ATOM 87 N CYS A 7 -6.296 -5.657 7.272 1.00 0.00 N ATOM 88 CA CYS A 7 -6.410 -7.109 7.591 1.00 0.00 C ATOM 89 C CYS A 7 -7.869 -7.445 7.903 1.00 0.00 C ATOM 90 O CYS A 7 -8.625 -7.831 7.034 1.00 0.00 O ATOM 91 CB CYS A 7 -5.534 -7.442 8.802 1.00 0.00 C ATOM 92 SG CYS A 7 -5.772 -9.178 9.256 1.00 0.00 S ATOM 0 H CYS A 7 -5.988 -5.444 6.323 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.076 -7.697 6.736 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.486 -7.256 8.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.793 -6.796 9.641 1.00 0.00 H new ATOM 97 N THR A 8 -8.277 -7.302 9.135 1.00 0.00 N ATOM 98 CA THR A 8 -9.688 -7.613 9.491 1.00 0.00 C ATOM 99 C THR A 8 -10.610 -6.554 8.880 1.00 0.00 C ATOM 100 O THR A 8 -11.757 -6.814 8.580 1.00 0.00 O ATOM 101 CB THR A 8 -9.848 -7.613 11.013 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.852 -6.782 11.592 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.699 -9.040 11.542 1.00 0.00 C ATOM 0 H THR A 8 -7.694 -6.983 9.909 1.00 0.00 H new ATOM 0 HA THR A 8 -9.952 -8.596 9.102 1.00 0.00 H new ATOM 0 HB THR A 8 -10.835 -7.233 11.276 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.954 -6.780 12.567 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.813 -9.040 12.626 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.465 -9.675 11.097 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.713 -9.424 11.281 1.00 0.00 H new ATOM 111 N SER A 9 -10.113 -5.362 8.691 1.00 0.00 N ATOM 112 CA SER A 9 -10.959 -4.291 8.096 1.00 0.00 C ATOM 113 C SER A 9 -10.583 -4.109 6.622 1.00 0.00 C ATOM 114 O SER A 9 -9.433 -4.224 6.247 1.00 0.00 O ATOM 115 CB SER A 9 -10.735 -2.980 8.855 1.00 0.00 C ATOM 116 OG SER A 9 -9.940 -2.102 8.067 1.00 0.00 O ATOM 0 H SER A 9 -9.159 -5.085 8.923 1.00 0.00 H new ATOM 0 HA SER A 9 -12.010 -4.571 8.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.693 -2.513 9.084 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.241 -3.179 9.806 1.00 0.00 H new ATOM 0 HG SER A 9 -9.088 -1.936 8.521 1.00 0.00 H new ATOM 122 N ILE A 10 -11.543 -3.829 5.783 1.00 0.00 N ATOM 123 CA ILE A 10 -11.237 -3.643 4.335 1.00 0.00 C ATOM 124 C ILE A 10 -10.719 -2.223 4.100 1.00 0.00 C ATOM 125 O ILE A 10 -11.480 -1.307 3.865 1.00 0.00 O ATOM 126 CB ILE A 10 -12.506 -3.868 3.512 1.00 0.00 C ATOM 127 CG1 ILE A 10 -13.262 -5.083 4.057 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.132 -4.115 2.050 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.384 -6.331 3.936 1.00 0.00 C ATOM 0 H ILE A 10 -12.525 -3.721 6.037 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.476 -4.361 4.030 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.141 -2.985 3.580 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.534 -4.917 5.099 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.191 -5.224 3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.038 -4.275 1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.596 -3.249 1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.495 -4.997 1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.924 -7.195 4.324 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.134 -6.500 2.889 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.468 -6.188 4.509 1.00 0.00 H new ATOM 141 N CYS A 11 -9.428 -2.033 4.157 1.00 0.00 N ATOM 142 CA CYS A 11 -8.864 -0.671 3.935 1.00 0.00 C ATOM 143 C CYS A 11 -8.458 -0.520 2.465 1.00 0.00 C ATOM 144 O CYS A 11 -7.948 -1.440 1.857 1.00 0.00 O ATOM 145 CB CYS A 11 -7.637 -0.471 4.833 1.00 0.00 C ATOM 146 SG CYS A 11 -6.245 -1.445 4.204 1.00 0.00 S ATOM 0 H CYS A 11 -8.740 -2.762 4.348 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.616 0.079 4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.368 0.585 4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.870 -0.772 5.854 1.00 0.00 H new ATOM 151 N SER A 12 -8.682 0.630 1.892 1.00 0.00 N ATOM 152 CA SER A 12 -8.307 0.832 0.463 1.00 0.00 C ATOM 153 C SER A 12 -6.816 1.161 0.368 1.00 0.00 C ATOM 154 O SER A 12 -6.077 1.019 1.321 1.00 0.00 O ATOM 155 CB SER A 12 -9.125 1.985 -0.119 1.00 0.00 C ATOM 156 OG SER A 12 -9.551 2.838 0.936 1.00 0.00 O ATOM 0 H SER A 12 -9.107 1.437 2.349 1.00 0.00 H new ATOM 0 HA SER A 12 -8.512 -0.078 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.525 2.546 -0.836 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.988 1.597 -0.660 1.00 0.00 H new ATOM 0 HG SER A 12 -10.074 3.579 0.566 1.00 0.00 H new ATOM 162 N LEU A 13 -6.368 1.604 -0.776 1.00 0.00 N ATOM 163 CA LEU A 13 -4.924 1.944 -0.933 1.00 0.00 C ATOM 164 C LEU A 13 -4.650 3.336 -0.359 1.00 0.00 C ATOM 165 O LEU A 13 -3.586 3.894 -0.542 1.00 0.00 O ATOM 166 CB LEU A 13 -4.556 1.927 -2.416 1.00 0.00 C ATOM 167 CG LEU A 13 -3.834 0.621 -2.746 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.615 -0.139 -3.818 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.427 0.936 -3.256 1.00 0.00 C ATOM 0 H LEU A 13 -6.940 1.745 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.324 1.210 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.454 2.023 -3.026 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.918 2.778 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.765 0.004 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.099 -1.070 -4.053 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.616 -0.362 -3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.687 0.472 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.909 0.006 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.494 1.552 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.873 1.474 -2.487 1.00 0.00 H new ATOM 181 N TYR A 14 -5.599 3.905 0.331 1.00 0.00 N ATOM 182 CA TYR A 14 -5.393 5.261 0.912 1.00 0.00 C ATOM 183 C TYR A 14 -4.476 5.163 2.135 1.00 0.00 C ATOM 184 O TYR A 14 -4.192 6.148 2.787 1.00 0.00 O ATOM 185 CB TYR A 14 -6.748 5.833 1.335 1.00 0.00 C ATOM 186 CG TYR A 14 -6.852 7.275 0.902 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.796 8.160 1.149 1.00 0.00 C ATOM 188 CD2 TYR A 14 -8.008 7.730 0.256 1.00 0.00 C ATOM 189 CE1 TYR A 14 -5.895 9.498 0.749 1.00 0.00 C ATOM 190 CE2 TYR A 14 -8.108 9.068 -0.143 1.00 0.00 C ATOM 191 CZ TYR A 14 -7.051 9.952 0.104 1.00 0.00 C ATOM 192 OH TYR A 14 -7.150 11.271 -0.291 1.00 0.00 O ATOM 0 H TYR A 14 -6.511 3.488 0.518 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.932 5.912 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.554 5.251 0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.863 5.759 2.416 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.904 7.810 1.648 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.823 7.048 0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.079 10.180 0.938 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.000 9.418 -0.641 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.016 11.418 -0.725 1.00 0.00 H new ATOM 202 N GLN A 15 -4.015 3.984 2.459 1.00 0.00 N ATOM 203 CA GLN A 15 -3.127 3.833 3.646 1.00 0.00 C ATOM 204 C GLN A 15 -1.673 3.619 3.206 1.00 0.00 C ATOM 205 O GLN A 15 -0.755 4.121 3.824 1.00 0.00 O ATOM 206 CB GLN A 15 -3.585 2.634 4.474 1.00 0.00 C ATOM 207 CG GLN A 15 -3.376 2.932 5.961 1.00 0.00 C ATOM 208 CD GLN A 15 -4.539 3.782 6.478 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.673 3.576 6.093 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.305 4.733 7.337 1.00 0.00 N ATOM 0 H GLN A 15 -4.215 3.121 1.953 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.184 4.742 4.244 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.636 2.424 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.023 1.745 4.188 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.313 2.001 6.524 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.433 3.458 6.109 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.353 4.906 7.660 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.074 5.305 7.687 1.00 0.00 H new ATOM 219 N LEU A 16 -1.450 2.874 2.156 1.00 0.00 N ATOM 220 CA LEU A 16 -0.045 2.637 1.711 1.00 0.00 C ATOM 221 C LEU A 16 0.460 3.866 0.962 1.00 0.00 C ATOM 222 O LEU A 16 1.586 4.287 1.127 1.00 0.00 O ATOM 223 CB LEU A 16 0.045 1.428 0.764 1.00 0.00 C ATOM 224 CG LEU A 16 -0.938 0.311 1.150 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.229 0.321 2.656 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.235 0.500 0.361 1.00 0.00 C ATOM 0 H LEU A 16 -2.171 2.424 1.592 1.00 0.00 H new ATOM 0 HA LEU A 16 0.559 2.441 2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.159 1.752 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.061 1.035 0.776 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.490 -0.653 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.927 -0.481 2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.301 0.171 3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.666 1.279 2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.941 -0.287 0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.668 1.471 0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.022 0.451 -0.707 1.00 0.00 H new ATOM 238 N GLU A 17 -0.362 4.430 0.124 1.00 0.00 N ATOM 239 CA GLU A 17 0.065 5.621 -0.661 1.00 0.00 C ATOM 240 C GLU A 17 0.891 6.571 0.217 1.00 0.00 C ATOM 241 O GLU A 17 1.712 7.321 -0.275 1.00 0.00 O ATOM 242 CB GLU A 17 -1.171 6.351 -1.191 1.00 0.00 C ATOM 243 CG GLU A 17 -1.308 6.090 -2.690 1.00 0.00 C ATOM 244 CD GLU A 17 -2.211 7.156 -3.317 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.937 8.328 -3.120 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.161 6.781 -3.986 1.00 0.00 O ATOM 0 H GLU A 17 -1.316 4.116 -0.052 1.00 0.00 H new ATOM 0 HA GLU A 17 0.683 5.292 -1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.063 6.007 -0.667 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.084 7.421 -1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.326 6.106 -3.163 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.727 5.098 -2.860 1.00 0.00 H new ATOM 253 N ASN A 18 0.685 6.554 1.508 1.00 0.00 N ATOM 254 CA ASN A 18 1.465 7.464 2.395 1.00 0.00 C ATOM 255 C ASN A 18 2.665 6.713 2.974 1.00 0.00 C ATOM 256 O ASN A 18 3.729 7.268 3.162 1.00 0.00 O ATOM 257 CB ASN A 18 0.572 7.954 3.539 1.00 0.00 C ATOM 258 CG ASN A 18 1.207 9.183 4.190 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.282 9.102 4.748 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.582 10.330 4.143 1.00 0.00 N ATOM 0 H ASN A 18 0.013 5.952 1.984 1.00 0.00 H new ATOM 0 HA ASN A 18 1.816 8.318 1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.420 8.201 3.160 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.443 7.163 4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.998 11.155 4.575 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.321 10.400 3.674 1.00 0.00 H new ATOM 267 N TYR A 19 2.495 5.455 3.269 1.00 0.00 N ATOM 268 CA TYR A 19 3.613 4.657 3.849 1.00 0.00 C ATOM 269 C TYR A 19 4.794 4.620 2.875 1.00 0.00 C ATOM 270 O TYR A 19 5.938 4.533 3.278 1.00 0.00 O ATOM 271 CB TYR A 19 3.122 3.235 4.111 1.00 0.00 C ATOM 272 CG TYR A 19 2.630 3.130 5.534 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.540 3.182 6.597 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.263 2.987 5.790 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.081 3.088 7.917 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.803 2.895 7.110 1.00 0.00 C ATOM 277 CZ TYR A 19 1.712 2.945 8.172 1.00 0.00 C ATOM 278 OH TYR A 19 1.259 2.857 9.473 1.00 0.00 O ATOM 0 H TYR A 19 1.624 4.941 3.133 1.00 0.00 H new ATOM 0 HA TYR A 19 3.941 5.116 4.782 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.320 2.982 3.417 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.929 2.522 3.940 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.596 3.295 6.399 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.561 2.947 4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.783 3.126 8.737 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.253 2.786 7.308 1.00 0.00 H new ATOM 0 HH TYR A 19 0.284 2.762 9.474 1.00 0.00 H new ATOM 288 N CYS A 20 4.529 4.687 1.600 1.00 0.00 N ATOM 289 CA CYS A 20 5.638 4.658 0.605 1.00 0.00 C ATOM 290 C CYS A 20 6.314 6.031 0.568 1.00 0.00 C ATOM 291 O CYS A 20 5.662 7.053 0.476 1.00 0.00 O ATOM 292 CB CYS A 20 5.069 4.315 -0.778 1.00 0.00 C ATOM 293 SG CYS A 20 6.293 4.685 -2.061 1.00 0.00 S ATOM 0 H CYS A 20 3.592 4.761 1.204 1.00 0.00 H new ATOM 0 HA CYS A 20 6.372 3.903 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.797 3.260 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.158 4.886 -0.957 1.00 0.00 H new ATOM 298 N ASN A 21 7.617 6.062 0.639 1.00 0.00 N ATOM 299 CA ASN A 21 8.336 7.366 0.609 1.00 0.00 C ATOM 300 C ASN A 21 8.823 7.646 -0.814 1.00 0.00 C ATOM 301 O ASN A 21 8.872 8.806 -1.184 1.00 0.00 O ATOM 302 CB ASN A 21 9.536 7.304 1.558 1.00 0.00 C ATOM 303 CG ASN A 21 9.381 8.364 2.650 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.921 8.071 3.736 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.752 9.593 2.409 1.00 0.00 N ATOM 0 H ASN A 21 8.215 5.239 0.717 1.00 0.00 H new ATOM 0 HA ASN A 21 7.663 8.163 0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.607 6.313 2.006 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.460 7.470 1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.656 10.306 3.132 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.138 9.840 1.498 1.00 0.00 H new ATOM 377 N HIS B 5 -8.633 -6.899 1.285 1.00 0.00 N ATOM 378 CA HIS B 5 -8.104 -7.178 2.649 1.00 0.00 C ATOM 379 C HIS B 5 -6.674 -7.707 2.544 1.00 0.00 C ATOM 380 O HIS B 5 -6.382 -8.580 1.749 1.00 0.00 O ATOM 381 CB HIS B 5 -8.983 -8.227 3.332 1.00 0.00 C ATOM 382 CG HIS B 5 -9.021 -9.470 2.487 1.00 0.00 C ATOM 383 ND1 HIS B 5 -8.616 -10.706 2.967 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.411 -9.682 1.188 1.00 0.00 C ATOM 385 CE1 HIS B 5 -8.769 -11.597 1.971 1.00 0.00 C ATOM 386 NE2 HIS B 5 -9.252 -11.026 0.865 1.00 0.00 N ATOM 0 HA HIS B 5 -8.110 -6.259 3.235 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.590 -8.458 4.322 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -9.991 -7.838 3.472 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.784 -8.921 0.519 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.530 -12.647 2.056 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -9.460 -11.478 -0.025 1.00 0.00 H new ATOM 394 N LEU B 6 -5.780 -7.187 3.337 1.00 0.00 N ATOM 395 CA LEU B 6 -4.367 -7.663 3.281 1.00 0.00 C ATOM 396 C LEU B 6 -3.881 -7.968 4.700 1.00 0.00 C ATOM 397 O LEU B 6 -3.839 -7.102 5.550 1.00 0.00 O ATOM 398 CB LEU B 6 -3.465 -6.584 2.663 1.00 0.00 C ATOM 399 CG LEU B 6 -4.312 -5.516 1.962 1.00 0.00 C ATOM 400 CD1 LEU B 6 -4.658 -4.409 2.959 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.519 -4.923 0.796 1.00 0.00 C ATOM 0 H LEU B 6 -5.965 -6.454 4.021 1.00 0.00 H new ATOM 0 HA LEU B 6 -4.321 -8.562 2.666 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.856 -6.122 3.440 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.779 -7.040 1.949 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.230 -5.967 1.585 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -5.260 -3.648 2.463 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -5.221 -4.832 3.791 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.740 -3.957 3.334 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.120 -4.163 0.296 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.602 -4.470 1.173 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.269 -5.712 0.087 1.00 0.00 H new ATOM 413 N CYS B 7 -3.509 -9.191 4.962 1.00 0.00 N ATOM 414 CA CYS B 7 -3.023 -9.547 6.325 1.00 0.00 C ATOM 415 C CYS B 7 -1.735 -10.362 6.208 1.00 0.00 C ATOM 416 O CYS B 7 -1.754 -11.576 6.200 1.00 0.00 O ATOM 417 CB CYS B 7 -4.088 -10.377 7.048 1.00 0.00 C ATOM 418 SG CYS B 7 -4.001 -10.049 8.826 1.00 0.00 S ATOM 0 H CYS B 7 -3.521 -9.959 4.291 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.828 -8.636 6.891 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -5.079 -10.127 6.669 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.931 -11.438 6.855 1.00 0.00 H new ATOM 423 N GLY B 8 -0.611 -9.702 6.115 1.00 0.00 N ATOM 424 CA GLY B 8 0.678 -10.440 5.998 1.00 0.00 C ATOM 425 C GLY B 8 0.922 -10.813 4.535 1.00 0.00 C ATOM 426 O GLY B 8 0.171 -11.564 3.946 1.00 0.00 O ATOM 0 H GLY B 8 -0.531 -8.685 6.115 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.497 -9.824 6.369 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.652 -11.339 6.614 1.00 0.00 H new ATOM 430 N SER B 9 1.969 -10.293 3.946 1.00 0.00 N ATOM 431 CA SER B 9 2.271 -10.613 2.520 1.00 0.00 C ATOM 432 C SER B 9 1.388 -9.760 1.604 1.00 0.00 C ATOM 433 O SER B 9 1.853 -8.836 0.967 1.00 0.00 O ATOM 434 CB SER B 9 2.005 -12.096 2.254 1.00 0.00 C ATOM 435 OG SER B 9 2.880 -12.556 1.231 1.00 0.00 O ATOM 0 H SER B 9 2.630 -9.658 4.394 1.00 0.00 H new ATOM 0 HA SER B 9 3.320 -10.395 2.318 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.158 -12.674 3.166 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.967 -12.243 1.954 1.00 0.00 H new ATOM 0 HG SER B 9 2.713 -13.506 1.060 1.00 0.00 H new ATOM 441 N GLU B 10 0.119 -10.060 1.530 1.00 0.00 N ATOM 442 CA GLU B 10 -0.775 -9.255 0.648 1.00 0.00 C ATOM 443 C GLU B 10 -0.552 -7.771 0.939 1.00 0.00 C ATOM 444 O GLU B 10 -0.462 -6.962 0.038 1.00 0.00 O ATOM 445 CB GLU B 10 -2.260 -9.608 0.862 1.00 0.00 C ATOM 446 CG GLU B 10 -2.431 -10.717 1.905 1.00 0.00 C ATOM 447 CD GLU B 10 -3.906 -11.112 1.993 1.00 0.00 C ATOM 448 OE1 GLU B 10 -4.736 -10.313 1.592 1.00 0.00 O ATOM 449 OE2 GLU B 10 -4.180 -12.206 2.457 1.00 0.00 O ATOM 0 H GLU B 10 -0.334 -10.820 2.037 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.529 -9.483 -0.389 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.803 -8.719 1.183 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.699 -9.926 -0.084 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -1.827 -11.583 1.633 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.077 -10.374 2.877 1.00 0.00 H new ATOM 456 N LEU B 11 -0.438 -7.402 2.186 1.00 0.00 N ATOM 457 CA LEU B 11 -0.196 -5.967 2.506 1.00 0.00 C ATOM 458 C LEU B 11 1.026 -5.504 1.715 1.00 0.00 C ATOM 459 O LEU B 11 0.978 -4.543 0.974 1.00 0.00 O ATOM 460 CB LEU B 11 0.095 -5.809 4.006 1.00 0.00 C ATOM 461 CG LEU B 11 -0.394 -4.450 4.541 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.559 -3.442 3.404 1.00 0.00 C ATOM 463 CD2 LEU B 11 -1.724 -4.648 5.265 1.00 0.00 C ATOM 0 H LEU B 11 -0.501 -8.026 2.990 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.074 -5.375 2.247 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.391 -6.614 4.558 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.167 -5.905 4.181 1.00 0.00 H new ATOM 0 HG LEU B 11 0.349 -4.054 5.234 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.905 -2.491 3.808 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.399 -3.297 2.905 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.289 -3.818 2.687 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.077 -3.690 5.647 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.459 -5.055 4.571 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.587 -5.341 6.095 1.00 0.00 H new ATOM 475 N VAL B 12 2.123 -6.195 1.867 1.00 0.00 N ATOM 476 CA VAL B 12 3.359 -5.819 1.132 1.00 0.00 C ATOM 477 C VAL B 12 3.033 -5.658 -0.357 1.00 0.00 C ATOM 478 O VAL B 12 3.630 -4.857 -1.049 1.00 0.00 O ATOM 479 CB VAL B 12 4.427 -6.913 1.367 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.853 -7.585 0.054 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.654 -6.273 2.015 1.00 0.00 C ATOM 0 H VAL B 12 2.214 -7.010 2.474 1.00 0.00 H new ATOM 0 HA VAL B 12 3.752 -4.869 1.493 1.00 0.00 H new ATOM 0 HB VAL B 12 3.994 -7.676 2.014 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.604 -8.347 0.262 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.986 -8.049 -0.415 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.272 -6.837 -0.618 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.414 -7.035 2.186 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.054 -5.503 1.355 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.370 -5.824 2.967 1.00 0.00 H new ATOM 491 N GLU B 13 2.093 -6.412 -0.855 1.00 0.00 N ATOM 492 CA GLU B 13 1.738 -6.299 -2.296 1.00 0.00 C ATOM 493 C GLU B 13 1.135 -4.919 -2.571 1.00 0.00 C ATOM 494 O GLU B 13 1.431 -4.292 -3.569 1.00 0.00 O ATOM 495 CB GLU B 13 0.722 -7.383 -2.662 1.00 0.00 C ATOM 496 CG GLU B 13 1.380 -8.760 -2.546 1.00 0.00 C ATOM 497 CD GLU B 13 0.732 -9.721 -3.546 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.637 -9.360 -4.707 1.00 0.00 O ATOM 499 OE2 GLU B 13 0.344 -10.801 -3.132 1.00 0.00 O ATOM 0 H GLU B 13 1.556 -7.100 -0.327 1.00 0.00 H new ATOM 0 HA GLU B 13 2.637 -6.427 -2.899 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.142 -7.324 -2.000 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.358 -7.227 -3.677 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.449 -8.681 -2.741 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.269 -9.144 -1.532 1.00 0.00 H new ATOM 506 N ALA B 14 0.295 -4.437 -1.695 1.00 0.00 N ATOM 507 CA ALA B 14 -0.316 -3.096 -1.915 1.00 0.00 C ATOM 508 C ALA B 14 0.787 -2.039 -1.899 1.00 0.00 C ATOM 509 O ALA B 14 0.893 -1.222 -2.791 1.00 0.00 O ATOM 510 CB ALA B 14 -1.323 -2.801 -0.801 1.00 0.00 C ATOM 0 H ALA B 14 0.007 -4.912 -0.840 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.830 -3.079 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.769 -1.820 -0.964 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.105 -3.560 -0.807 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.813 -2.813 0.163 1.00 0.00 H new ATOM 516 N LEU B 15 1.614 -2.061 -0.892 1.00 0.00 N ATOM 517 CA LEU B 15 2.721 -1.067 -0.813 1.00 0.00 C ATOM 518 C LEU B 15 3.652 -1.260 -2.011 1.00 0.00 C ATOM 519 O LEU B 15 4.423 -0.389 -2.356 1.00 0.00 O ATOM 520 CB LEU B 15 3.506 -1.284 0.480 1.00 0.00 C ATOM 521 CG LEU B 15 2.599 -1.015 1.678 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.934 -1.998 2.799 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.820 0.414 2.169 1.00 0.00 C ATOM 0 H LEU B 15 1.571 -2.725 -0.119 1.00 0.00 H new ATOM 0 HA LEU B 15 2.311 -0.057 -0.824 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.886 -2.305 0.520 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.370 -0.621 0.509 1.00 0.00 H new ATOM 0 HG LEU B 15 1.557 -1.141 1.384 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.287 -1.807 3.655 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.779 -3.018 2.447 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.975 -1.871 3.095 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.173 0.609 3.025 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.861 0.540 2.465 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.583 1.115 1.368 1.00 0.00 H new ATOM 535 N GLU B 16 3.580 -2.394 -2.649 1.00 0.00 N ATOM 536 CA GLU B 16 4.455 -2.638 -3.827 1.00 0.00 C ATOM 537 C GLU B 16 3.831 -1.975 -5.054 1.00 0.00 C ATOM 538 O GLU B 16 4.515 -1.565 -5.970 1.00 0.00 O ATOM 539 CB GLU B 16 4.584 -4.144 -4.067 1.00 0.00 C ATOM 540 CG GLU B 16 5.320 -4.389 -5.386 1.00 0.00 C ATOM 541 CD GLU B 16 4.307 -4.731 -6.482 1.00 0.00 C ATOM 542 OE1 GLU B 16 3.134 -4.841 -6.164 1.00 0.00 O ATOM 543 OE2 GLU B 16 4.721 -4.873 -7.620 1.00 0.00 O ATOM 0 H GLU B 16 2.954 -3.161 -2.406 1.00 0.00 H new ATOM 0 HA GLU B 16 5.445 -2.219 -3.645 1.00 0.00 H new ATOM 0 HB2 GLU B 16 5.126 -4.609 -3.244 1.00 0.00 H new ATOM 0 HB3 GLU B 16 3.596 -4.604 -4.098 1.00 0.00 H new ATOM 0 HG2 GLU B 16 5.890 -3.503 -5.667 1.00 0.00 H new ATOM 0 HG3 GLU B 16 6.035 -5.204 -5.270 1.00 0.00 H new ATOM 550 N LEU B 17 2.531 -1.861 -5.074 1.00 0.00 N ATOM 551 CA LEU B 17 1.855 -1.220 -6.236 1.00 0.00 C ATOM 552 C LEU B 17 1.937 0.301 -6.090 1.00 0.00 C ATOM 553 O LEU B 17 2.101 1.018 -7.057 1.00 0.00 O ATOM 554 CB LEU B 17 0.389 -1.650 -6.278 1.00 0.00 C ATOM 555 CG LEU B 17 0.086 -2.295 -7.631 1.00 0.00 C ATOM 556 CD1 LEU B 17 0.510 -1.348 -8.755 1.00 0.00 C ATOM 557 CD2 LEU B 17 0.861 -3.609 -7.754 1.00 0.00 C ATOM 0 H LEU B 17 1.908 -2.185 -4.334 1.00 0.00 H new ATOM 0 HA LEU B 17 2.347 -1.527 -7.159 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.182 -2.355 -5.473 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.259 -0.788 -6.121 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.983 -2.494 -7.707 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.294 -1.808 -9.719 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.040 -0.411 -8.668 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.579 -1.149 -8.679 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.646 -4.070 -8.718 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.930 -3.409 -7.678 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.560 -4.285 -6.954 1.00 0.00 H new ATOM 569 N VAL B 18 1.831 0.799 -4.887 1.00 0.00 N ATOM 570 CA VAL B 18 1.911 2.276 -4.691 1.00 0.00 C ATOM 571 C VAL B 18 3.370 2.706 -4.782 1.00 0.00 C ATOM 572 O VAL B 18 3.707 3.674 -5.436 1.00 0.00 O ATOM 573 CB VAL B 18 1.375 2.672 -3.312 1.00 0.00 C ATOM 574 CG1 VAL B 18 0.618 3.994 -3.430 1.00 0.00 C ATOM 575 CG2 VAL B 18 0.425 1.605 -2.786 1.00 0.00 C ATOM 0 H VAL B 18 1.693 0.252 -4.037 1.00 0.00 H new ATOM 0 HA VAL B 18 1.311 2.763 -5.460 1.00 0.00 H new ATOM 0 HB VAL B 18 2.214 2.775 -2.623 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.234 4.282 -2.451 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.292 4.768 -3.797 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.213 3.877 -4.126 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.053 1.901 -1.805 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.413 1.493 -3.474 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.954 0.656 -2.702 1.00 0.00 H new ATOM 585 N CYS B 19 4.238 1.995 -4.120 1.00 0.00 N ATOM 586 CA CYS B 19 5.676 2.360 -4.152 1.00 0.00 C ATOM 587 C CYS B 19 6.317 1.806 -5.426 1.00 0.00 C ATOM 588 O CYS B 19 6.704 2.546 -6.310 1.00 0.00 O ATOM 589 CB CYS B 19 6.375 1.773 -2.925 1.00 0.00 C ATOM 590 SG CYS B 19 7.442 3.026 -2.166 1.00 0.00 S ATOM 0 H CYS B 19 4.011 1.175 -3.557 1.00 0.00 H new ATOM 0 HA CYS B 19 5.778 3.445 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.634 1.428 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS B 19 6.967 0.905 -3.214 1.00 0.00 H new ATOM 595 N GLY B 20 6.431 0.510 -5.531 1.00 0.00 N ATOM 596 CA GLY B 20 7.046 -0.087 -6.751 1.00 0.00 C ATOM 597 C GLY B 20 8.512 -0.423 -6.479 1.00 0.00 C ATOM 598 O GLY B 20 8.825 -1.296 -5.693 1.00 0.00 O ATOM 0 H GLY B 20 6.125 -0.161 -4.826 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.504 -0.988 -7.039 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.972 0.610 -7.585 1.00 0.00 H new ATOM 602 N GLU B 21 9.417 0.263 -7.125 1.00 0.00 N ATOM 603 CA GLU B 21 10.864 -0.021 -6.906 1.00 0.00 C ATOM 604 C GLU B 21 11.402 0.875 -5.789 1.00 0.00 C ATOM 605 O GLU B 21 12.411 0.584 -5.179 1.00 0.00 O ATOM 606 CB GLU B 21 11.638 0.253 -8.198 1.00 0.00 C ATOM 607 CG GLU B 21 11.309 1.657 -8.707 1.00 0.00 C ATOM 608 CD GLU B 21 12.341 2.073 -9.758 1.00 0.00 C ATOM 609 OE1 GLU B 21 13.242 1.291 -10.017 1.00 0.00 O ATOM 610 OE2 GLU B 21 12.213 3.165 -10.286 1.00 0.00 O ATOM 0 H GLU B 21 9.217 1.007 -7.794 1.00 0.00 H new ATOM 0 HA GLU B 21 10.988 -1.066 -6.621 1.00 0.00 H new ATOM 0 HB2 GLU B 21 12.709 0.163 -8.018 1.00 0.00 H new ATOM 0 HB3 GLU B 21 11.378 -0.489 -8.953 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.308 1.674 -9.138 1.00 0.00 H new ATOM 0 HG3 GLU B 21 11.312 2.366 -7.879 1.00 0.00 H new ATOM 617 N ARG B 22 10.737 1.964 -5.515 1.00 0.00 N ATOM 618 CA ARG B 22 11.212 2.874 -4.436 1.00 0.00 C ATOM 619 C ARG B 22 11.239 2.114 -3.108 1.00 0.00 C ATOM 620 O ARG B 22 12.058 2.374 -2.248 1.00 0.00 O ATOM 621 CB ARG B 22 10.267 4.071 -4.324 1.00 0.00 C ATOM 622 CG ARG B 22 10.117 4.734 -5.694 1.00 0.00 C ATOM 623 CD ARG B 22 11.461 5.320 -6.128 1.00 0.00 C ATOM 624 NE ARG B 22 11.951 6.265 -5.085 1.00 0.00 N ATOM 625 CZ ARG B 22 13.193 6.666 -5.093 1.00 0.00 C ATOM 626 NH1 ARG B 22 14.013 6.247 -6.019 1.00 0.00 N ATOM 627 NH2 ARG B 22 13.616 7.490 -4.173 1.00 0.00 N ATOM 0 H ARG B 22 9.886 2.262 -5.992 1.00 0.00 H new ATOM 0 HA ARG B 22 12.215 3.229 -4.672 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.293 3.746 -3.957 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.656 4.789 -3.602 1.00 0.00 H new ATOM 0 HG2 ARG B 22 9.773 4.004 -6.427 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.363 5.520 -5.649 1.00 0.00 H new ATOM 0 HD2 ARG B 22 12.186 4.521 -6.279 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.353 5.838 -7.081 1.00 0.00 H new ATOM 0 HE ARG B 22 11.314 6.600 -4.362 1.00 0.00 H new ATOM 0 HH11 ARG B 22 13.683 5.604 -6.739 1.00 0.00 H new ATOM 0 HH12 ARG B 22 14.983 6.563 -6.022 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.976 7.819 -3.450 1.00 0.00 H new ATOM 0 HH22 ARG B 22 14.586 7.805 -4.177 1.00 0.00 H new ATOM 641 N GLY B 23 10.352 1.173 -2.936 1.00 0.00 N ATOM 642 CA GLY B 23 10.325 0.391 -1.666 1.00 0.00 C ATOM 643 C GLY B 23 9.725 1.244 -0.544 1.00 0.00 C ATOM 644 O GLY B 23 9.866 2.451 -0.522 1.00 0.00 O ATOM 0 H GLY B 23 9.643 0.911 -3.621 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.736 -0.517 -1.800 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.335 0.080 -1.398 1.00 0.00 H new ATOM 648 N PHE B 24 9.058 0.620 0.391 1.00 0.00 N ATOM 649 CA PHE B 24 8.450 1.387 1.517 1.00 0.00 C ATOM 650 C PHE B 24 9.090 0.937 2.833 1.00 0.00 C ATOM 651 O PHE B 24 10.092 0.249 2.842 1.00 0.00 O ATOM 652 CB PHE B 24 6.941 1.126 1.568 1.00 0.00 C ATOM 653 CG PHE B 24 6.640 -0.246 1.015 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.515 -0.423 -0.364 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.483 -1.334 1.879 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.234 -1.691 -0.885 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.204 -2.604 1.360 1.00 0.00 C ATOM 658 CZ PHE B 24 6.079 -2.782 -0.023 1.00 0.00 C ATOM 0 H PHE B 24 8.908 -0.388 0.423 1.00 0.00 H new ATOM 0 HA PHE B 24 8.623 2.453 1.367 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.584 1.200 2.595 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.412 1.885 0.991 1.00 0.00 H new ATOM 0 HD1 PHE B 24 6.635 0.419 -1.029 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.577 -1.195 2.946 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.137 -1.827 -1.952 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.085 -3.446 2.026 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.863 -3.761 -0.424 1.00 0.00 H new ATOM 668 N PHE B 25 8.520 1.314 3.945 1.00 0.00 N ATOM 669 CA PHE B 25 9.099 0.902 5.255 1.00 0.00 C ATOM 670 C PHE B 25 8.697 -0.548 5.550 1.00 0.00 C ATOM 671 O PHE B 25 9.407 -1.282 6.208 1.00 0.00 O ATOM 672 CB PHE B 25 8.582 1.839 6.360 1.00 0.00 C ATOM 673 CG PHE B 25 7.258 1.342 6.901 1.00 0.00 C ATOM 674 CD1 PHE B 25 6.151 1.223 6.052 1.00 0.00 C ATOM 675 CD2 PHE B 25 7.145 0.994 8.252 1.00 0.00 C ATOM 676 CE1 PHE B 25 4.932 0.757 6.556 1.00 0.00 C ATOM 677 CE2 PHE B 25 5.925 0.530 8.755 1.00 0.00 C ATOM 678 CZ PHE B 25 4.817 0.411 7.907 1.00 0.00 C ATOM 0 H PHE B 25 7.679 1.889 4.003 1.00 0.00 H new ATOM 0 HA PHE B 25 10.186 0.968 5.220 1.00 0.00 H new ATOM 0 HB2 PHE B 25 9.312 1.897 7.167 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.464 2.848 5.964 1.00 0.00 H new ATOM 0 HD1 PHE B 25 6.238 1.491 5.009 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.000 1.084 8.906 1.00 0.00 H new ATOM 0 HE1 PHE B 25 4.078 0.664 5.901 1.00 0.00 H new ATOM 0 HE2 PHE B 25 5.838 0.263 9.798 1.00 0.00 H new ATOM 0 HZ PHE B 25 3.875 0.053 8.295 1.00 0.00 H new ATOM 688 N TYR B 26 7.555 -0.958 5.069 1.00 0.00 N ATOM 689 CA TYR B 26 7.089 -2.351 5.319 1.00 0.00 C ATOM 690 C TYR B 26 7.944 -3.331 4.512 1.00 0.00 C ATOM 691 O TYR B 26 7.776 -3.479 3.319 1.00 0.00 O ATOM 692 CB TYR B 26 5.626 -2.476 4.890 1.00 0.00 C ATOM 693 CG TYR B 26 5.046 -3.759 5.434 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.259 -4.111 6.773 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.294 -4.594 4.602 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.720 -5.300 7.276 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.754 -5.782 5.105 1.00 0.00 C ATOM 698 CZ TYR B 26 3.967 -6.137 6.443 1.00 0.00 C ATOM 699 OH TYR B 26 3.434 -7.307 6.940 1.00 0.00 O ATOM 0 H TYR B 26 6.922 -0.385 4.511 1.00 0.00 H new ATOM 0 HA TYR B 26 7.181 -2.583 6.380 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.055 -1.623 5.257 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.553 -2.465 3.802 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.839 -3.465 7.416 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.130 -4.321 3.570 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.885 -5.573 8.308 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.173 -6.426 4.462 1.00 0.00 H new ATOM 0 HH TYR B 26 2.939 -7.768 6.231 1.00 0.00 H new