USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 280 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= -0.389 K(o=-0.39,f=-4.5!) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.0508 F(o=-1.5!,f=-0.051) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.26 USER MOD Single : A 12 SER OG : rot -178:sc= 0.116 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0222 F(o=-0.55,f=-0.022) USER MOD Single : A 19 TYR OH : rot 164:sc= 0.473 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-3.6) USER MOD Single : B 9 SER OG : rot -82:sc= 0.974 USER MOD Single : B 10 HIS : no HE2:sc= 0.316 K(o=0.32,f=-1.2) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.284 -5.744 -7.147 1.00 0.00 N ATOM 11 CA ILE A 2 -0.652 -5.087 -5.969 1.00 0.00 C ATOM 12 C ILE A 2 0.167 -3.794 -6.117 1.00 0.00 C ATOM 13 O ILE A 2 -0.167 -2.802 -5.497 1.00 0.00 O ATOM 14 CB ILE A 2 0.225 -6.196 -5.252 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.194 -6.885 -6.284 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.727 -7.230 -4.597 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.078 -7.957 -5.627 1.00 0.00 C ATOM 0 HA ILE A 2 -1.504 -4.701 -5.409 1.00 0.00 H new ATOM 0 HB ILE A 2 0.846 -5.740 -4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.607 -7.340 -7.082 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.827 -6.128 -6.746 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.139 -8.001 -4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.362 -6.728 -3.866 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.350 -7.688 -5.365 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.729 -8.403 -6.379 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.686 -7.499 -4.847 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.447 -8.730 -5.188 1.00 0.00 H new ATOM 29 N VAL A 3 1.183 -3.838 -6.929 1.00 0.00 N ATOM 30 CA VAL A 3 2.062 -2.637 -7.145 1.00 0.00 C ATOM 31 C VAL A 3 1.788 -1.956 -8.488 1.00 0.00 C ATOM 32 O VAL A 3 2.624 -1.297 -9.074 1.00 0.00 O ATOM 33 CB VAL A 3 3.549 -3.163 -6.981 1.00 0.00 C ATOM 34 CG1 VAL A 3 3.856 -4.230 -8.043 1.00 0.00 C ATOM 35 CG2 VAL A 3 4.612 -2.032 -7.055 1.00 0.00 C ATOM 0 H VAL A 3 1.453 -4.663 -7.464 1.00 0.00 H new ATOM 0 HA VAL A 3 1.862 -1.848 -6.420 1.00 0.00 H new ATOM 0 HB VAL A 3 3.613 -3.596 -5.983 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.880 -4.583 -7.919 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.167 -5.067 -7.927 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.739 -3.798 -9.037 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.607 -2.460 -6.936 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.545 -1.533 -8.022 1.00 0.00 H new ATOM 0 HG23 VAL A 3 4.430 -1.309 -6.260 1.00 0.00 H new ATOM 45 N GLU A 4 0.578 -2.153 -8.922 1.00 0.00 N ATOM 46 CA GLU A 4 0.093 -1.567 -10.199 1.00 0.00 C ATOM 47 C GLU A 4 -0.893 -0.542 -9.669 1.00 0.00 C ATOM 48 O GLU A 4 -0.804 0.638 -9.917 1.00 0.00 O ATOM 49 CB GLU A 4 -0.640 -2.629 -11.042 1.00 0.00 C ATOM 50 CG GLU A 4 0.176 -3.939 -11.082 1.00 0.00 C ATOM 51 CD GLU A 4 -0.547 -5.035 -11.902 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.687 -4.827 -12.292 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.098 -6.050 -12.099 1.00 0.00 O ATOM 0 H GLU A 4 -0.117 -2.714 -8.429 1.00 0.00 H new ATOM 0 HA GLU A 4 0.874 -1.168 -10.846 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.627 -2.820 -10.620 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.793 -2.257 -12.055 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.156 -3.745 -11.518 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.344 -4.295 -10.066 1.00 0.00 H new ATOM 60 N GLN A 5 -1.808 -1.076 -8.917 1.00 0.00 N ATOM 61 CA GLN A 5 -2.893 -0.293 -8.278 1.00 0.00 C ATOM 62 C GLN A 5 -2.403 1.047 -7.707 1.00 0.00 C ATOM 63 O GLN A 5 -3.036 2.069 -7.880 1.00 0.00 O ATOM 64 CB GLN A 5 -3.487 -1.241 -7.219 1.00 0.00 C ATOM 65 CG GLN A 5 -4.537 -0.561 -6.322 1.00 0.00 C ATOM 66 CD GLN A 5 -5.602 0.168 -7.152 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.820 1.428 -6.894 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -6.230 -0.399 -8.025 1.00 0.00 N flip ATOM 0 H GLN A 5 -1.847 -2.074 -8.711 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.653 0.017 -8.995 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.943 -2.095 -7.719 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.682 -1.630 -6.595 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.016 -1.309 -5.690 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.044 0.149 -5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.054 -1.384 -8.222 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.932 0.111 -8.561 1.00 0.00 H new ATOM 77 N CYS A 6 -1.281 0.971 -7.042 1.00 0.00 N ATOM 78 CA CYS A 6 -0.638 2.160 -6.407 1.00 0.00 C ATOM 79 C CYS A 6 0.614 2.789 -7.030 1.00 0.00 C ATOM 80 O CYS A 6 1.095 3.758 -6.479 1.00 0.00 O ATOM 81 CB CYS A 6 -0.337 1.760 -4.979 1.00 0.00 C ATOM 82 SG CYS A 6 -1.757 1.452 -3.902 1.00 0.00 S ATOM 0 H CYS A 6 -0.765 0.101 -6.908 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.361 2.964 -6.546 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.275 0.858 -5.001 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.269 2.545 -4.527 1.00 0.00 H new ATOM 87 N CYS A 7 1.130 2.297 -8.124 1.00 0.00 N ATOM 88 CA CYS A 7 2.355 2.925 -8.730 1.00 0.00 C ATOM 89 C CYS A 7 1.894 3.424 -10.089 1.00 0.00 C ATOM 90 O CYS A 7 2.412 4.380 -10.634 1.00 0.00 O ATOM 91 CB CYS A 7 3.465 1.875 -8.882 1.00 0.00 C ATOM 92 SG CYS A 7 4.900 2.301 -9.905 1.00 0.00 S ATOM 0 H CYS A 7 0.762 1.490 -8.628 1.00 0.00 H new ATOM 0 HA CYS A 7 2.765 3.727 -8.117 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.827 1.625 -7.885 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.016 0.971 -9.295 1.00 0.00 H new ATOM 97 N THR A 8 0.899 2.723 -10.564 1.00 0.00 N ATOM 98 CA THR A 8 0.258 3.006 -11.865 1.00 0.00 C ATOM 99 C THR A 8 -1.054 3.684 -11.434 1.00 0.00 C ATOM 100 O THR A 8 -2.133 3.263 -11.803 1.00 0.00 O ATOM 101 CB THR A 8 0.016 1.664 -12.593 1.00 0.00 C ATOM 102 OG1 THR A 8 1.297 1.048 -12.615 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.355 1.854 -14.072 1.00 0.00 C ATOM 0 H THR A 8 0.491 1.928 -10.071 1.00 0.00 H new ATOM 0 HA THR A 8 0.833 3.624 -12.554 1.00 0.00 H new ATOM 0 HB THR A 8 -0.785 1.116 -12.096 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.234 0.179 -13.063 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.514 0.880 -14.535 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.269 2.444 -14.145 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.454 2.373 -14.586 1.00 0.00 H new ATOM 111 N SER A 9 -0.851 4.723 -10.654 1.00 0.00 N ATOM 112 CA SER A 9 -1.913 5.605 -10.050 1.00 0.00 C ATOM 113 C SER A 9 -1.441 5.930 -8.608 1.00 0.00 C ATOM 114 O SER A 9 -0.444 5.409 -8.147 1.00 0.00 O ATOM 115 CB SER A 9 -3.304 4.871 -9.963 1.00 0.00 C ATOM 116 OG SER A 9 -4.191 5.774 -9.315 1.00 0.00 O ATOM 0 H SER A 9 0.090 5.017 -10.391 1.00 0.00 H new ATOM 0 HA SER A 9 -2.046 6.494 -10.666 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.670 4.612 -10.957 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.218 3.940 -9.402 1.00 0.00 H new ATOM 0 HG SER A 9 -5.077 5.363 -9.237 1.00 0.00 H new ATOM 122 N ILE A 10 -2.180 6.781 -7.941 1.00 0.00 N ATOM 123 CA ILE A 10 -1.843 7.189 -6.539 1.00 0.00 C ATOM 124 C ILE A 10 -2.533 6.198 -5.579 1.00 0.00 C ATOM 125 O ILE A 10 -2.037 5.959 -4.496 1.00 0.00 O ATOM 126 CB ILE A 10 -2.370 8.641 -6.238 1.00 0.00 C ATOM 127 CG1 ILE A 10 -1.990 9.655 -7.356 1.00 0.00 C ATOM 128 CG2 ILE A 10 -1.849 9.155 -4.875 1.00 0.00 C ATOM 129 CD1 ILE A 10 -0.477 9.630 -7.691 1.00 0.00 C ATOM 0 H ILE A 10 -3.021 7.220 -8.316 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.761 7.180 -6.408 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.457 8.568 -6.204 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.562 9.430 -8.256 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.273 10.660 -7.042 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.230 10.160 -4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.190 8.491 -4.081 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.759 9.177 -4.887 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.266 10.356 -8.477 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.097 9.883 -6.800 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.196 8.634 -8.033 1.00 0.00 H new ATOM 141 N CYS A 11 -3.650 5.671 -6.024 1.00 0.00 N ATOM 142 CA CYS A 11 -4.476 4.683 -5.237 1.00 0.00 C ATOM 143 C CYS A 11 -4.924 5.289 -3.894 1.00 0.00 C ATOM 144 O CYS A 11 -4.727 6.466 -3.660 1.00 0.00 O ATOM 145 CB CYS A 11 -3.614 3.409 -5.024 1.00 0.00 C ATOM 146 SG CYS A 11 -2.443 3.331 -3.652 1.00 0.00 S ATOM 0 H CYS A 11 -4.043 5.892 -6.939 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.384 4.428 -5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.299 2.569 -4.914 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.050 3.242 -5.942 1.00 0.00 H new ATOM 151 N SER A 12 -5.519 4.480 -3.051 1.00 0.00 N ATOM 152 CA SER A 12 -5.988 4.992 -1.727 1.00 0.00 C ATOM 153 C SER A 12 -5.319 4.228 -0.581 1.00 0.00 C ATOM 154 O SER A 12 -4.332 3.539 -0.754 1.00 0.00 O ATOM 155 CB SER A 12 -7.533 4.850 -1.656 1.00 0.00 C ATOM 156 OG SER A 12 -7.829 3.474 -1.432 1.00 0.00 O ATOM 0 H SER A 12 -5.699 3.491 -3.222 1.00 0.00 H new ATOM 0 HA SER A 12 -5.713 6.042 -1.624 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.938 5.465 -0.852 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.992 5.195 -2.582 1.00 0.00 H new ATOM 0 HG SER A 12 -8.801 3.347 -1.412 1.00 0.00 H new ATOM 162 N LEU A 13 -5.922 4.410 0.560 1.00 0.00 N ATOM 163 CA LEU A 13 -5.480 3.792 1.838 1.00 0.00 C ATOM 164 C LEU A 13 -6.432 2.651 2.266 1.00 0.00 C ATOM 165 O LEU A 13 -6.223 1.988 3.262 1.00 0.00 O ATOM 166 CB LEU A 13 -5.437 4.995 2.786 1.00 0.00 C ATOM 167 CG LEU A 13 -4.981 4.664 4.205 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.432 4.582 4.273 1.00 0.00 C ATOM 169 CD2 LEU A 13 -5.461 5.789 5.147 1.00 0.00 C ATOM 0 H LEU A 13 -6.751 4.997 0.660 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.515 3.287 1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.768 5.747 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.430 5.442 2.832 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.399 3.702 4.502 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.125 4.345 5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.079 3.803 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.004 5.540 3.978 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.144 5.570 6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.030 6.738 4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.548 5.854 5.111 1.00 0.00 H new ATOM 181 N TYR A 14 -7.447 2.454 1.474 1.00 0.00 N ATOM 182 CA TYR A 14 -8.473 1.397 1.716 1.00 0.00 C ATOM 183 C TYR A 14 -7.963 0.268 0.865 1.00 0.00 C ATOM 184 O TYR A 14 -7.761 -0.829 1.339 1.00 0.00 O ATOM 185 CB TYR A 14 -9.842 1.821 1.197 1.00 0.00 C ATOM 186 CG TYR A 14 -10.740 0.565 1.101 1.00 0.00 C ATOM 187 CD1 TYR A 14 -11.271 -0.016 2.235 1.00 0.00 C ATOM 188 CD2 TYR A 14 -11.006 -0.003 -0.130 1.00 0.00 C ATOM 189 CE1 TYR A 14 -12.058 -1.149 2.135 1.00 0.00 C ATOM 190 CE2 TYR A 14 -11.789 -1.134 -0.230 1.00 0.00 C ATOM 191 CZ TYR A 14 -12.320 -1.716 0.902 1.00 0.00 C ATOM 192 OH TYR A 14 -13.103 -2.850 0.813 1.00 0.00 O ATOM 0 H TYR A 14 -7.615 3.006 0.633 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.600 1.164 2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -10.289 2.557 1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.747 2.294 0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.071 0.416 3.204 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.596 0.444 -1.024 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -12.471 -1.594 3.028 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.987 -1.566 -1.200 1.00 0.00 H new ATOM 0 HH TYR A 14 -13.188 -3.116 -0.126 1.00 0.00 H new ATOM 202 N GLN A 15 -7.798 0.614 -0.389 1.00 0.00 N ATOM 203 CA GLN A 15 -7.286 -0.350 -1.410 1.00 0.00 C ATOM 204 C GLN A 15 -6.153 -1.123 -0.729 1.00 0.00 C ATOM 205 O GLN A 15 -6.145 -2.336 -0.653 1.00 0.00 O ATOM 206 CB GLN A 15 -6.705 0.398 -2.659 1.00 0.00 C ATOM 207 CG GLN A 15 -7.777 1.096 -3.533 1.00 0.00 C ATOM 208 CD GLN A 15 -8.706 0.115 -4.270 1.00 0.00 C ATOM 209 OE1 GLN A 15 -8.364 -1.132 -4.458 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -9.777 0.496 -4.700 1.00 0.00 N flip ATOM 0 H GLN A 15 -8.002 1.545 -0.754 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.091 -0.997 -1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.986 1.144 -2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.158 -0.316 -3.275 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.380 1.749 -2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.279 1.731 -4.265 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.065 1.465 -4.565 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.388 -0.153 -5.196 1.00 0.00 H new ATOM 219 N LEU A 16 -5.244 -0.318 -0.239 1.00 0.00 N ATOM 220 CA LEU A 16 -4.025 -0.790 0.471 1.00 0.00 C ATOM 221 C LEU A 16 -4.279 -1.721 1.669 1.00 0.00 C ATOM 222 O LEU A 16 -3.459 -2.575 1.946 1.00 0.00 O ATOM 223 CB LEU A 16 -3.269 0.499 0.842 1.00 0.00 C ATOM 224 CG LEU A 16 -1.735 0.267 1.043 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.083 -0.576 -0.101 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.067 1.655 0.965 1.00 0.00 C ATOM 0 H LEU A 16 -5.306 0.698 -0.309 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.438 -1.443 -0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.420 1.241 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.692 0.912 1.758 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.600 -0.261 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.019 -0.700 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.560 -1.555 -0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.215 -0.062 -1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.009 1.549 1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.269 2.102 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.469 2.297 1.749 1.00 0.00 H new ATOM 238 N GLU A 17 -5.383 -1.540 2.350 1.00 0.00 N ATOM 239 CA GLU A 17 -5.698 -2.435 3.533 1.00 0.00 C ATOM 240 C GLU A 17 -5.843 -3.889 3.084 1.00 0.00 C ATOM 241 O GLU A 17 -5.343 -4.799 3.715 1.00 0.00 O ATOM 242 CB GLU A 17 -7.035 -2.138 4.213 1.00 0.00 C ATOM 243 CG GLU A 17 -7.033 -0.826 4.939 1.00 0.00 C ATOM 244 CD GLU A 17 -8.402 -0.700 5.632 1.00 0.00 C ATOM 245 OE1 GLU A 17 -9.359 -0.503 4.897 1.00 0.00 O ATOM 246 OE2 GLU A 17 -8.414 -0.829 6.847 1.00 0.00 O ATOM 0 H GLU A 17 -6.080 -0.823 2.150 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.869 -2.254 4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.827 -2.133 3.464 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.267 -2.938 4.916 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.225 -0.790 5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.873 -0.000 4.245 1.00 0.00 H new ATOM 253 N ASN A 18 -6.547 -4.013 1.986 1.00 0.00 N ATOM 254 CA ASN A 18 -6.845 -5.329 1.337 1.00 0.00 C ATOM 255 C ASN A 18 -5.594 -6.100 0.838 1.00 0.00 C ATOM 256 O ASN A 18 -5.699 -6.911 -0.063 1.00 0.00 O ATOM 257 CB ASN A 18 -7.809 -5.077 0.136 1.00 0.00 C ATOM 258 CG ASN A 18 -9.026 -4.203 0.523 1.00 0.00 C ATOM 259 OD1 ASN A 18 -8.894 -3.103 1.016 1.00 0.00 O ATOM 260 ND2 ASN A 18 -10.233 -4.651 0.311 1.00 0.00 N ATOM 0 H ASN A 18 -6.946 -3.216 1.490 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.296 -5.961 2.102 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.259 -4.591 -0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.161 -6.034 -0.249 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.040 -4.079 0.559 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.369 -5.573 -0.103 1.00 0.00 H new ATOM 267 N TYR A 19 -4.451 -5.831 1.425 1.00 0.00 N ATOM 268 CA TYR A 19 -3.178 -6.518 1.037 1.00 0.00 C ATOM 269 C TYR A 19 -2.707 -7.456 2.161 1.00 0.00 C ATOM 270 O TYR A 19 -2.048 -8.435 1.867 1.00 0.00 O ATOM 271 CB TYR A 19 -2.053 -5.498 0.762 1.00 0.00 C ATOM 272 CG TYR A 19 -2.286 -4.738 -0.557 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.393 -3.937 -0.753 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.360 -4.850 -1.581 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.561 -3.265 -1.945 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.537 -4.175 -2.765 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.641 -3.375 -2.958 1.00 0.00 C ATOM 278 OH TYR A 19 -2.832 -2.681 -4.136 1.00 0.00 O ATOM 0 H TYR A 19 -4.346 -5.147 2.175 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.385 -7.087 0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.996 -4.787 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.094 -6.015 0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.130 -3.836 0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.489 -5.475 -1.448 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.432 -2.641 -2.084 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.803 -4.273 -3.551 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.993 -2.657 -4.642 1.00 0.00 H new ATOM 288 N CYS A 20 -3.036 -7.159 3.399 1.00 0.00 N ATOM 289 CA CYS A 20 -2.607 -8.033 4.526 1.00 0.00 C ATOM 290 C CYS A 20 -3.692 -9.037 4.891 1.00 0.00 C ATOM 291 O CYS A 20 -4.799 -8.987 4.391 1.00 0.00 O ATOM 292 CB CYS A 20 -2.281 -7.165 5.753 1.00 0.00 C ATOM 293 SG CYS A 20 -3.477 -5.958 6.384 1.00 0.00 S ATOM 0 H CYS A 20 -3.586 -6.344 3.672 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.722 -8.585 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.050 -7.845 6.573 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.366 -6.619 5.524 1.00 0.00 H new ATOM 365 N GLN B 4 1.212 10.408 -3.631 1.00 0.00 N ATOM 366 CA GLN B 4 2.391 10.132 -4.515 1.00 0.00 C ATOM 367 C GLN B 4 2.181 8.668 -4.955 1.00 0.00 C ATOM 368 O GLN B 4 1.231 8.037 -4.532 1.00 0.00 O ATOM 369 CB GLN B 4 3.693 10.311 -3.666 1.00 0.00 C ATOM 370 CG GLN B 4 4.977 10.383 -4.555 1.00 0.00 C ATOM 371 CD GLN B 4 6.210 9.955 -3.741 1.00 0.00 C ATOM 372 OE1 GLN B 4 6.488 10.465 -2.673 1.00 0.00 O ATOM 373 NE2 GLN B 4 6.982 9.015 -4.212 1.00 0.00 N ATOM 0 HA GLN B 4 2.483 10.793 -5.377 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.614 11.221 -3.072 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.785 9.480 -2.966 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.863 9.735 -5.424 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.113 11.398 -4.929 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.764 8.576 -5.107 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.804 8.719 -3.686 1.00 0.00 H new ATOM 382 N HIS B 5 3.057 8.151 -5.778 1.00 0.00 N ATOM 383 CA HIS B 5 2.919 6.734 -6.246 1.00 0.00 C ATOM 384 C HIS B 5 3.673 5.889 -5.212 1.00 0.00 C ATOM 385 O HIS B 5 4.439 6.416 -4.427 1.00 0.00 O ATOM 386 CB HIS B 5 3.541 6.628 -7.664 1.00 0.00 C ATOM 387 CG HIS B 5 2.629 7.353 -8.651 1.00 0.00 C ATOM 388 ND1 HIS B 5 1.642 6.803 -9.284 1.00 0.00 N ATOM 389 CD2 HIS B 5 2.619 8.664 -9.079 1.00 0.00 C ATOM 390 CE1 HIS B 5 1.063 7.681 -10.040 1.00 0.00 C ATOM 391 NE2 HIS B 5 1.639 8.853 -9.942 1.00 0.00 N ATOM 0 H HIS B 5 3.866 8.649 -6.149 1.00 0.00 H new ATOM 0 HA HIS B 5 1.887 6.392 -6.322 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.537 7.070 -7.674 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.654 5.582 -7.951 1.00 0.00 H new ATOM 0 HD1 HIS B 5 1.363 5.826 -9.200 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.313 9.426 -8.755 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.212 7.473 -10.672 1.00 0.00 H new ATOM 399 N LEU B 6 3.429 4.605 -5.245 1.00 0.00 N ATOM 400 CA LEU B 6 4.086 3.671 -4.279 1.00 0.00 C ATOM 401 C LEU B 6 4.961 2.550 -4.817 1.00 0.00 C ATOM 402 O LEU B 6 5.185 1.561 -4.147 1.00 0.00 O ATOM 403 CB LEU B 6 2.979 3.049 -3.408 1.00 0.00 C ATOM 404 CG LEU B 6 2.217 4.095 -2.575 1.00 0.00 C ATOM 405 CD1 LEU B 6 1.032 3.407 -1.884 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.139 4.652 -1.483 1.00 0.00 C ATOM 0 H LEU B 6 2.795 4.157 -5.907 1.00 0.00 H new ATOM 0 HA LEU B 6 4.798 4.303 -3.748 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.275 2.518 -4.048 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.421 2.311 -2.739 1.00 0.00 H new ATOM 0 HG LEU B 6 1.876 4.899 -3.228 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.483 4.138 -1.290 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.369 2.980 -2.637 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.401 2.614 -1.234 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.599 5.393 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.466 3.840 -0.834 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.009 5.120 -1.945 1.00 0.00 H new ATOM 418 N CYS B 7 5.424 2.750 -6.009 1.00 0.00 N ATOM 419 CA CYS B 7 6.309 1.761 -6.693 1.00 0.00 C ATOM 420 C CYS B 7 7.269 1.064 -5.691 1.00 0.00 C ATOM 421 O CYS B 7 8.071 1.684 -5.012 1.00 0.00 O ATOM 422 CB CYS B 7 7.060 2.537 -7.775 1.00 0.00 C ATOM 423 SG CYS B 7 6.005 3.585 -8.807 1.00 0.00 S ATOM 0 H CYS B 7 5.223 3.583 -6.562 1.00 0.00 H new ATOM 0 HA CYS B 7 5.729 0.952 -7.137 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.817 3.160 -7.299 1.00 0.00 H new ATOM 0 HB3 CYS B 7 7.586 1.829 -8.415 1.00 0.00 H new ATOM 428 N GLY B 8 7.104 -0.233 -5.644 1.00 0.00 N ATOM 429 CA GLY B 8 7.890 -1.164 -4.767 1.00 0.00 C ATOM 430 C GLY B 8 8.930 -0.597 -3.810 1.00 0.00 C ATOM 431 O GLY B 8 9.973 -0.152 -4.240 1.00 0.00 O ATOM 0 H GLY B 8 6.411 -0.716 -6.216 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.175 -1.733 -4.172 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.399 -1.874 -5.419 1.00 0.00 H new ATOM 435 N SER B 9 8.564 -0.666 -2.558 1.00 0.00 N ATOM 436 CA SER B 9 9.351 -0.205 -1.368 1.00 0.00 C ATOM 437 C SER B 9 8.583 0.921 -0.749 1.00 0.00 C ATOM 438 O SER B 9 8.490 0.994 0.458 1.00 0.00 O ATOM 439 CB SER B 9 10.776 0.350 -1.696 1.00 0.00 C ATOM 440 OG SER B 9 10.648 1.547 -2.465 1.00 0.00 O ATOM 0 H SER B 9 7.663 -1.062 -2.290 1.00 0.00 H new ATOM 0 HA SER B 9 9.489 -1.075 -0.726 1.00 0.00 H new ATOM 0 HB2 SER B 9 11.322 0.552 -0.774 1.00 0.00 H new ATOM 0 HB3 SER B 9 11.350 -0.393 -2.250 1.00 0.00 H new ATOM 0 HG SER B 9 10.500 1.317 -3.406 1.00 0.00 H new ATOM 446 N HIS B 10 8.055 1.756 -1.605 1.00 0.00 N ATOM 447 CA HIS B 10 7.274 2.902 -1.046 1.00 0.00 C ATOM 448 C HIS B 10 5.959 2.293 -0.606 1.00 0.00 C ATOM 449 O HIS B 10 5.371 2.727 0.359 1.00 0.00 O ATOM 450 CB HIS B 10 6.912 3.946 -2.040 1.00 0.00 C ATOM 451 CG HIS B 10 8.151 4.666 -2.575 1.00 0.00 C ATOM 452 ND1 HIS B 10 8.969 4.144 -3.430 1.00 0.00 N ATOM 453 CD2 HIS B 10 8.677 5.927 -2.324 1.00 0.00 C ATOM 454 CE1 HIS B 10 9.919 4.981 -3.698 1.00 0.00 C ATOM 455 NE2 HIS B 10 9.778 6.103 -3.034 1.00 0.00 N ATOM 0 H HIS B 10 8.123 1.703 -2.621 1.00 0.00 H new ATOM 0 HA HIS B 10 7.878 3.380 -0.275 1.00 0.00 H new ATOM 0 HB2 HIS B 10 6.370 3.489 -2.868 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.240 4.670 -1.580 1.00 0.00 H new ATOM 0 HD1 HIS B 10 8.879 3.211 -3.833 1.00 0.00 H new ATOM 0 HD2 HIS B 10 8.250 6.655 -1.650 1.00 0.00 H new ATOM 0 HE1 HIS B 10 10.728 4.780 -4.384 1.00 0.00 H new ATOM 463 N LEU B 11 5.522 1.312 -1.358 1.00 0.00 N ATOM 464 CA LEU B 11 4.251 0.593 -1.038 1.00 0.00 C ATOM 465 C LEU B 11 4.362 0.169 0.386 1.00 0.00 C ATOM 466 O LEU B 11 3.503 0.463 1.168 1.00 0.00 O ATOM 467 CB LEU B 11 4.096 -0.662 -1.880 1.00 0.00 C ATOM 468 CG LEU B 11 3.047 -0.533 -2.941 1.00 0.00 C ATOM 469 CD1 LEU B 11 3.112 -1.821 -3.782 1.00 0.00 C ATOM 470 CD2 LEU B 11 1.652 -0.411 -2.265 1.00 0.00 C ATOM 0 H LEU B 11 6.001 0.975 -2.193 1.00 0.00 H new ATOM 0 HA LEU B 11 3.399 1.245 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU B 11 5.051 -0.898 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU B 11 3.845 -1.500 -1.230 1.00 0.00 H new ATOM 0 HG LEU B 11 3.208 0.347 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.363 -1.777 -4.573 1.00 0.00 H new ATOM 0 HD12 LEU B 11 4.103 -1.917 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.915 -2.683 -3.144 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.883 -0.317 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.459 -1.301 -1.665 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.634 0.470 -1.623 1.00 0.00 H new ATOM 482 N VAL B 12 5.454 -0.506 0.596 1.00 0.00 N ATOM 483 CA VAL B 12 5.894 -1.081 1.895 1.00 0.00 C ATOM 484 C VAL B 12 5.985 0.007 2.994 1.00 0.00 C ATOM 485 O VAL B 12 6.250 -0.333 4.128 1.00 0.00 O ATOM 486 CB VAL B 12 7.270 -1.792 1.610 1.00 0.00 C ATOM 487 CG1 VAL B 12 7.910 -2.435 2.862 1.00 0.00 C ATOM 488 CG2 VAL B 12 7.073 -2.883 0.533 1.00 0.00 C ATOM 0 H VAL B 12 6.117 -0.697 -0.155 1.00 0.00 H new ATOM 0 HA VAL B 12 5.175 -1.801 2.285 1.00 0.00 H new ATOM 0 HB VAL B 12 7.952 -1.013 1.269 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.854 -2.905 2.587 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.092 -1.666 3.613 1.00 0.00 H new ATOM 0 HG13 VAL B 12 7.235 -3.188 3.270 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.025 -3.375 0.335 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.351 -3.618 0.888 1.00 0.00 H new ATOM 0 HG23 VAL B 12 6.704 -2.426 -0.385 1.00 0.00 H new ATOM 498 N GLU B 13 5.770 1.266 2.669 1.00 0.00 N ATOM 499 CA GLU B 13 5.843 2.357 3.691 1.00 0.00 C ATOM 500 C GLU B 13 4.386 2.723 3.909 1.00 0.00 C ATOM 501 O GLU B 13 3.956 3.048 4.998 1.00 0.00 O ATOM 502 CB GLU B 13 6.590 3.606 3.153 1.00 0.00 C ATOM 503 CG GLU B 13 7.965 3.200 2.610 1.00 0.00 C ATOM 504 CD GLU B 13 8.840 2.556 3.703 1.00 0.00 C ATOM 505 OE1 GLU B 13 9.164 3.270 4.638 1.00 0.00 O ATOM 506 OE2 GLU B 13 9.132 1.383 3.538 1.00 0.00 O ATOM 0 H GLU B 13 5.545 1.583 1.726 1.00 0.00 H new ATOM 0 HA GLU B 13 6.376 2.037 4.586 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.004 4.079 2.365 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.707 4.341 3.949 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.838 2.499 1.785 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.471 4.077 2.208 1.00 0.00 H new ATOM 513 N ALA B 14 3.683 2.637 2.811 1.00 0.00 N ATOM 514 CA ALA B 14 2.244 2.946 2.768 1.00 0.00 C ATOM 515 C ALA B 14 1.435 1.716 3.195 1.00 0.00 C ATOM 516 O ALA B 14 0.272 1.807 3.528 1.00 0.00 O ATOM 517 CB ALA B 14 1.909 3.356 1.332 1.00 0.00 C ATOM 0 H ALA B 14 4.074 2.353 1.913 1.00 0.00 H new ATOM 0 HA ALA B 14 1.993 3.755 3.454 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.848 3.594 1.260 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.496 4.232 1.057 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.144 2.535 0.655 1.00 0.00 H new ATOM 523 N LEU B 15 2.124 0.607 3.175 1.00 0.00 N ATOM 524 CA LEU B 15 1.581 -0.731 3.528 1.00 0.00 C ATOM 525 C LEU B 15 2.032 -1.085 4.954 1.00 0.00 C ATOM 526 O LEU B 15 1.618 -2.065 5.538 1.00 0.00 O ATOM 527 CB LEU B 15 2.134 -1.640 2.441 1.00 0.00 C ATOM 528 CG LEU B 15 1.835 -3.117 2.650 1.00 0.00 C ATOM 529 CD1 LEU B 15 0.322 -3.405 2.762 1.00 0.00 C ATOM 530 CD2 LEU B 15 2.403 -3.884 1.446 1.00 0.00 C ATOM 0 H LEU B 15 3.108 0.580 2.909 1.00 0.00 H new ATOM 0 HA LEU B 15 0.494 -0.808 3.554 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.723 -1.330 1.480 1.00 0.00 H new ATOM 0 HB3 LEU B 15 3.214 -1.504 2.384 1.00 0.00 H new ATOM 0 HG LEU B 15 2.292 -3.432 3.588 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.165 -4.473 2.910 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.091 -2.857 3.609 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.177 -3.089 1.846 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.204 -4.949 1.566 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.929 -3.528 0.531 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.479 -3.720 1.385 1.00 0.00 H new ATOM 542 N TYR B 16 2.891 -0.238 5.450 1.00 0.00 N ATOM 543 CA TYR B 16 3.477 -0.335 6.810 1.00 0.00 C ATOM 544 C TYR B 16 2.633 0.627 7.675 1.00 0.00 C ATOM 545 O TYR B 16 2.496 0.466 8.871 1.00 0.00 O ATOM 546 CB TYR B 16 4.948 0.128 6.746 1.00 0.00 C ATOM 547 CG TYR B 16 5.345 0.750 8.100 1.00 0.00 C ATOM 548 CD1 TYR B 16 5.130 2.107 8.311 1.00 0.00 C ATOM 549 CD2 TYR B 16 5.885 -0.012 9.116 1.00 0.00 C ATOM 550 CE1 TYR B 16 5.450 2.682 9.515 1.00 0.00 C ATOM 551 CE2 TYR B 16 6.203 0.573 10.323 1.00 0.00 C ATOM 552 CZ TYR B 16 5.988 1.922 10.531 1.00 0.00 C ATOM 553 OH TYR B 16 6.304 2.498 11.745 1.00 0.00 O ATOM 0 H TYR B 16 3.229 0.570 4.926 1.00 0.00 H new ATOM 0 HA TYR B 16 3.465 -1.346 7.217 1.00 0.00 H new ATOM 0 HB2 TYR B 16 5.598 -0.717 6.516 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.078 0.857 5.946 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.708 2.713 7.522 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.059 -1.067 8.965 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.279 3.737 9.668 1.00 0.00 H new ATOM 0 HE2 TYR B 16 6.625 -0.029 11.114 1.00 0.00 H new ATOM 0 HH TYR B 16 6.672 1.816 12.345 1.00 0.00 H new ATOM 563 N LEU B 17 2.092 1.601 6.994 1.00 0.00 N ATOM 564 CA LEU B 17 1.247 2.650 7.628 1.00 0.00 C ATOM 565 C LEU B 17 -0.135 2.018 7.806 1.00 0.00 C ATOM 566 O LEU B 17 -0.882 2.311 8.718 1.00 0.00 O ATOM 567 CB LEU B 17 1.210 3.833 6.659 1.00 0.00 C ATOM 568 CG LEU B 17 0.419 5.042 7.203 1.00 0.00 C ATOM 569 CD1 LEU B 17 1.073 5.590 8.485 1.00 0.00 C ATOM 570 CD2 LEU B 17 0.448 6.155 6.141 1.00 0.00 C ATOM 0 H LEU B 17 2.207 1.715 5.987 1.00 0.00 H new ATOM 0 HA LEU B 17 1.615 3.002 8.592 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.231 4.145 6.438 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.765 3.510 5.718 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.600 4.726 7.427 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.499 6.441 8.851 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.091 4.810 9.246 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.093 5.907 8.266 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.106 7.020 6.505 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.481 6.442 5.943 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.010 5.792 5.221 1.00 0.00 H new ATOM 582 N VAL B 18 -0.370 1.145 6.867 1.00 0.00 N ATOM 583 CA VAL B 18 -1.617 0.363 6.744 1.00 0.00 C ATOM 584 C VAL B 18 -1.705 -1.047 7.342 1.00 0.00 C ATOM 585 O VAL B 18 -2.632 -1.332 8.076 1.00 0.00 O ATOM 586 CB VAL B 18 -1.872 0.390 5.233 1.00 0.00 C ATOM 587 CG1 VAL B 18 -2.832 -0.669 4.760 1.00 0.00 C ATOM 588 CG2 VAL B 18 -2.411 1.765 4.835 1.00 0.00 C ATOM 0 H VAL B 18 0.307 0.935 6.133 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.380 0.820 7.374 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.915 0.183 4.755 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.962 -0.586 3.681 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.435 -1.655 5.003 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -3.795 -0.534 5.253 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.593 1.787 3.761 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.344 1.958 5.365 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.681 2.531 5.095 1.00 0.00 H new ATOM 598 N CYS B 19 -0.756 -1.879 7.026 1.00 0.00 N ATOM 599 CA CYS B 19 -0.759 -3.280 7.544 1.00 0.00 C ATOM 600 C CYS B 19 0.554 -3.699 8.167 1.00 0.00 C ATOM 601 O CYS B 19 0.839 -4.878 8.267 1.00 0.00 O ATOM 602 CB CYS B 19 -1.093 -4.226 6.391 1.00 0.00 C ATOM 603 SG CYS B 19 -2.749 -4.220 5.665 1.00 0.00 S ATOM 0 H CYS B 19 0.034 -1.648 6.423 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.507 -3.328 8.335 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.386 -4.019 5.587 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.895 -5.241 6.737 1.00 0.00 H new ATOM 608 N GLY B 20 1.322 -2.744 8.612 1.00 0.00 N ATOM 609 CA GLY B 20 2.616 -3.141 9.213 1.00 0.00 C ATOM 610 C GLY B 20 2.551 -3.503 10.685 1.00 0.00 C ATOM 611 O GLY B 20 3.477 -3.254 11.432 1.00 0.00 O ATOM 0 H GLY B 20 1.118 -1.745 8.587 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.010 -3.994 8.661 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.326 -2.323 9.086 1.00 0.00 H new ATOM 615 N GLU B 21 1.442 -4.087 11.042 1.00 0.00 N ATOM 616 CA GLU B 21 1.212 -4.520 12.449 1.00 0.00 C ATOM 617 C GLU B 21 0.783 -5.983 12.447 1.00 0.00 C ATOM 618 O GLU B 21 0.446 -6.555 13.467 1.00 0.00 O ATOM 619 CB GLU B 21 0.122 -3.611 13.088 1.00 0.00 C ATOM 620 CG GLU B 21 -1.311 -3.938 12.571 1.00 0.00 C ATOM 621 CD GLU B 21 -1.392 -3.770 11.044 1.00 0.00 C ATOM 622 OE1 GLU B 21 -1.385 -2.626 10.619 1.00 0.00 O ATOM 623 OE2 GLU B 21 -1.451 -4.803 10.393 1.00 0.00 O ATOM 0 H GLU B 21 0.670 -4.286 10.406 1.00 0.00 H new ATOM 0 HA GLU B 21 2.124 -4.426 13.039 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.148 -3.726 14.172 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.352 -2.568 12.873 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.577 -4.959 12.844 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -2.035 -3.281 13.053 1.00 0.00 H new ATOM 630 N ARG B 22 0.816 -6.508 11.257 1.00 0.00 N ATOM 631 CA ARG B 22 0.451 -7.929 10.982 1.00 0.00 C ATOM 632 C ARG B 22 1.574 -8.445 10.103 1.00 0.00 C ATOM 633 O ARG B 22 2.082 -9.539 10.250 1.00 0.00 O ATOM 634 CB ARG B 22 -0.885 -8.039 10.184 1.00 0.00 C ATOM 635 CG ARG B 22 -1.205 -9.513 9.793 1.00 0.00 C ATOM 636 CD ARG B 22 -1.385 -10.411 11.035 1.00 0.00 C ATOM 637 NE ARG B 22 -1.920 -11.734 10.575 1.00 0.00 N ATOM 638 CZ ARG B 22 -1.296 -12.843 10.871 1.00 0.00 C ATOM 639 NH1 ARG B 22 -1.477 -13.365 12.053 1.00 0.00 N ATOM 640 NH2 ARG B 22 -0.516 -13.396 9.985 1.00 0.00 N ATOM 0 H ARG B 22 1.094 -5.988 10.425 1.00 0.00 H new ATOM 0 HA ARG B 22 0.319 -8.484 11.911 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.701 -7.637 10.784 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.821 -7.429 9.283 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.113 -9.540 9.191 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.400 -9.907 9.173 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.434 -10.543 11.551 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.071 -9.948 11.744 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.779 -11.768 10.026 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.095 -12.908 12.723 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.000 -14.230 12.307 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.397 -12.963 9.069 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.025 -14.262 10.207 1.00 0.00 H new