USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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= 1.27 K(o=2,f=-0.7) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.743 K(o=2,f=-0.78) USER MOD Set 2.1: A 8 THR OG1 : rot -98:sc= 1.27 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0443 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.000425 K(o=-0.00043,f=-0.81) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.0872 USER MOD Single : B 4 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.68) USER MOD Single : B 5 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.21) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.594 2.986 -5.657 1.00 0.00 N ATOM 11 CA ILE A 2 -3.301 2.278 -5.800 1.00 0.00 C ATOM 12 C ILE A 2 -2.489 2.821 -6.984 1.00 0.00 C ATOM 13 O ILE A 2 -1.274 2.966 -6.888 1.00 0.00 O ATOM 14 CB ILE A 2 -3.539 0.754 -5.885 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.276 0.014 -6.368 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.729 0.451 -6.804 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.258 -1.501 -6.152 1.00 0.00 C ATOM 0 HA ILE A 2 -2.696 2.466 -4.913 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.770 0.393 -4.883 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.150 0.210 -7.433 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.412 0.443 -5.860 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.885 -0.627 -6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.625 0.929 -6.408 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.524 0.835 -7.803 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.322 -1.911 -6.531 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.345 -1.718 -5.087 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.094 -1.954 -6.684 1.00 0.00 H new ATOM 29 N VAL A 3 -3.169 3.191 -8.070 1.00 0.00 N ATOM 30 CA VAL A 3 -2.676 3.961 -9.214 1.00 0.00 C ATOM 31 C VAL A 3 -1.764 5.108 -8.808 1.00 0.00 C ATOM 32 O VAL A 3 -0.739 5.321 -9.446 1.00 0.00 O ATOM 33 CB VAL A 3 -3.874 4.558 -9.969 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.448 5.163 -11.315 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.993 3.549 -10.271 1.00 0.00 C ATOM 0 H VAL A 3 -4.152 2.942 -8.182 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.101 3.274 -9.834 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.258 5.319 -9.290 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.321 5.576 -11.821 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.720 5.956 -11.143 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.001 4.388 -11.937 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.800 4.050 -10.805 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.598 2.741 -10.886 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.376 3.140 -9.336 1.00 0.00 H new ATOM 45 N GLU A 4 -2.080 5.822 -7.730 1.00 0.00 N ATOM 46 CA GLU A 4 -1.253 6.949 -7.302 1.00 0.00 C ATOM 47 C GLU A 4 0.152 6.494 -6.856 1.00 0.00 C ATOM 48 O GLU A 4 1.134 7.195 -7.094 1.00 0.00 O ATOM 49 CB GLU A 4 -1.981 7.729 -6.200 1.00 0.00 C ATOM 50 CG GLU A 4 -1.239 9.012 -5.812 1.00 0.00 C ATOM 51 CD GLU A 4 -2.073 9.859 -4.834 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.822 10.760 -5.289 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.985 9.636 -3.601 1.00 0.00 O ATOM 0 H GLU A 4 -2.894 5.643 -7.142 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.099 7.612 -8.153 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.986 7.981 -6.539 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.091 7.095 -5.320 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.283 8.759 -5.355 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.020 9.594 -6.707 1.00 0.00 H new ATOM 60 N GLN A 5 0.256 5.294 -6.275 1.00 0.00 N ATOM 61 CA GLN A 5 1.511 4.634 -5.913 1.00 0.00 C ATOM 62 C GLN A 5 2.188 3.995 -7.137 1.00 0.00 C ATOM 63 O GLN A 5 3.347 4.281 -7.422 1.00 0.00 O ATOM 64 CB GLN A 5 1.229 3.590 -4.811 1.00 0.00 C ATOM 65 CG GLN A 5 2.351 3.476 -3.760 1.00 0.00 C ATOM 66 CD GLN A 5 3.677 2.969 -4.325 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.647 3.702 -4.449 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.773 1.706 -4.671 1.00 0.00 N ATOM 0 H GLN A 5 -0.564 4.736 -6.036 1.00 0.00 H new ATOM 0 HA GLN A 5 2.208 5.379 -5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.298 3.849 -4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.079 2.616 -5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.511 4.454 -3.305 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.025 2.805 -2.966 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.968 1.087 -4.571 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.652 1.344 -5.040 1.00 0.00 H new ATOM 77 N CYS A 6 1.457 3.165 -7.889 1.00 0.00 N ATOM 78 CA CYS A 6 1.996 2.341 -8.979 1.00 0.00 C ATOM 79 C CYS A 6 2.328 3.119 -10.252 1.00 0.00 C ATOM 80 O CYS A 6 3.246 2.728 -10.961 1.00 0.00 O ATOM 81 CB CYS A 6 1.033 1.199 -9.309 1.00 0.00 C ATOM 82 SG CYS A 6 0.658 0.086 -7.927 1.00 0.00 S ATOM 0 H CYS A 6 0.453 3.044 -7.755 1.00 0.00 H new ATOM 0 HA CYS A 6 2.942 1.948 -8.607 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.099 1.626 -9.675 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.456 0.612 -10.124 1.00 0.00 H new ATOM 87 N CYS A 7 1.637 4.213 -10.570 1.00 0.00 N ATOM 88 CA CYS A 7 1.944 4.997 -11.767 1.00 0.00 C ATOM 89 C CYS A 7 3.139 5.942 -11.525 1.00 0.00 C ATOM 90 O CYS A 7 3.916 6.203 -12.449 1.00 0.00 O ATOM 91 CB CYS A 7 0.662 5.743 -12.182 1.00 0.00 C ATOM 92 SG CYS A 7 0.782 6.877 -13.590 1.00 0.00 S ATOM 0 H CYS A 7 0.861 4.577 -10.016 1.00 0.00 H new ATOM 0 HA CYS A 7 2.254 4.346 -12.585 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.102 5.000 -12.411 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.307 6.310 -11.321 1.00 0.00 H new ATOM 97 N THR A 8 3.328 6.420 -10.284 1.00 0.00 N ATOM 98 CA THR A 8 4.445 7.312 -9.914 1.00 0.00 C ATOM 99 C THR A 8 5.707 6.565 -9.494 1.00 0.00 C ATOM 100 O THR A 8 6.811 6.973 -9.869 1.00 0.00 O ATOM 101 CB THR A 8 4.077 8.302 -8.801 1.00 0.00 C ATOM 102 OG1 THR A 8 3.771 7.658 -7.585 1.00 0.00 O ATOM 103 CG2 THR A 8 2.886 9.155 -9.211 1.00 0.00 C ATOM 0 H THR A 8 2.709 6.199 -9.504 1.00 0.00 H new ATOM 0 HA THR A 8 4.652 7.861 -10.832 1.00 0.00 H new ATOM 0 HB THR A 8 4.956 8.928 -8.648 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.799 7.572 -7.496 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.642 9.850 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.133 9.715 -10.113 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.028 8.512 -9.407 1.00 0.00 H new ATOM 111 N SER A 9 5.552 5.450 -8.775 1.00 0.00 N ATOM 112 CA SER A 9 6.650 4.601 -8.294 1.00 0.00 C ATOM 113 C SER A 9 6.324 3.110 -8.468 1.00 0.00 C ATOM 114 O SER A 9 5.323 2.732 -9.067 1.00 0.00 O ATOM 115 CB SER A 9 7.011 4.908 -6.830 1.00 0.00 C ATOM 116 OG SER A 9 7.240 6.292 -6.602 1.00 0.00 O ATOM 0 H SER A 9 4.633 5.101 -8.503 1.00 0.00 H new ATOM 0 HA SER A 9 7.521 4.833 -8.907 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.205 4.565 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.903 4.346 -6.554 1.00 0.00 H new ATOM 0 HG SER A 9 7.464 6.435 -5.659 1.00 0.00 H new ATOM 122 N ILE A 10 7.204 2.231 -8.004 1.00 0.00 N ATOM 123 CA ILE A 10 7.139 0.791 -8.279 1.00 0.00 C ATOM 124 C ILE A 10 6.065 0.028 -7.488 1.00 0.00 C ATOM 125 O ILE A 10 5.791 0.325 -6.322 1.00 0.00 O ATOM 126 CB ILE A 10 8.537 0.163 -8.117 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.145 0.499 -6.734 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.410 0.666 -9.281 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.477 -0.188 -6.435 1.00 0.00 C ATOM 0 H ILE A 10 7.995 2.496 -7.418 1.00 0.00 H new ATOM 0 HA ILE A 10 6.815 0.692 -9.315 1.00 0.00 H new ATOM 0 HB ILE A 10 8.477 -0.925 -8.154 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.286 1.578 -6.667 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.428 0.223 -5.961 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.410 0.239 -9.197 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.964 0.362 -10.228 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.475 1.753 -9.243 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.825 0.108 -5.445 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.343 -1.269 -6.465 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.214 0.107 -7.182 1.00 0.00 H new ATOM 141 N CYS A 11 5.506 -1.001 -8.134 1.00 0.00 N ATOM 142 CA CYS A 11 4.585 -1.992 -7.576 1.00 0.00 C ATOM 143 C CYS A 11 4.931 -3.437 -8.010 1.00 0.00 C ATOM 144 O CYS A 11 5.736 -3.659 -8.918 1.00 0.00 O ATOM 145 CB CYS A 11 3.151 -1.620 -7.973 1.00 0.00 C ATOM 146 SG CYS A 11 2.451 -0.250 -7.027 1.00 0.00 S ATOM 0 H CYS A 11 5.698 -1.173 -9.121 1.00 0.00 H new ATOM 0 HA CYS A 11 4.682 -1.976 -6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.135 -1.361 -9.032 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.513 -2.495 -7.849 1.00 0.00 H new ATOM 151 N SER A 12 4.313 -4.406 -7.327 1.00 0.00 N ATOM 152 CA SER A 12 4.444 -5.865 -7.480 1.00 0.00 C ATOM 153 C SER A 12 3.152 -6.532 -6.966 1.00 0.00 C ATOM 154 O SER A 12 2.256 -5.818 -6.503 1.00 0.00 O ATOM 155 CB SER A 12 5.670 -6.324 -6.674 1.00 0.00 C ATOM 156 OG SER A 12 5.898 -7.715 -6.819 1.00 0.00 O ATOM 0 H SER A 12 3.650 -4.173 -6.588 1.00 0.00 H new ATOM 0 HA SER A 12 4.584 -6.147 -8.524 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.551 -5.774 -7.005 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.523 -6.087 -5.620 1.00 0.00 H new ATOM 0 HG SER A 12 6.685 -7.974 -6.296 1.00 0.00 H new ATOM 162 N LEU A 13 3.026 -7.870 -6.981 1.00 0.00 N ATOM 163 CA LEU A 13 1.860 -8.591 -6.444 1.00 0.00 C ATOM 164 C LEU A 13 1.463 -8.072 -5.053 1.00 0.00 C ATOM 165 O LEU A 13 0.287 -7.853 -4.782 1.00 0.00 O ATOM 166 CB LEU A 13 2.100 -10.114 -6.343 1.00 0.00 C ATOM 167 CG LEU A 13 2.838 -10.820 -7.502 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.271 -11.156 -7.089 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.148 -12.135 -7.869 1.00 0.00 C ATOM 0 H LEU A 13 3.738 -8.487 -7.370 1.00 0.00 H new ATOM 0 HA LEU A 13 1.053 -8.406 -7.153 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.662 -10.301 -5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.129 -10.596 -6.225 1.00 0.00 H new ATOM 0 HG LEU A 13 2.829 -10.140 -8.354 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.780 -11.653 -7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.801 -10.238 -6.835 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.254 -11.817 -6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.687 -12.613 -8.687 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.142 -12.797 -7.003 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.122 -11.934 -8.178 1.00 0.00 H new ATOM 181 N TYR A 14 2.477 -7.773 -4.230 1.00 0.00 N ATOM 182 CA TYR A 14 2.388 -7.185 -2.890 1.00 0.00 C ATOM 183 C TYR A 14 1.460 -5.953 -2.780 1.00 0.00 C ATOM 184 O TYR A 14 0.918 -5.690 -1.704 1.00 0.00 O ATOM 185 CB TYR A 14 3.821 -6.814 -2.460 1.00 0.00 C ATOM 186 CG TYR A 14 4.191 -7.325 -1.084 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.727 -8.618 -0.953 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.994 -6.520 0.054 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.066 -9.118 0.320 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.339 -7.013 1.329 1.00 0.00 C ATOM 191 CZ TYR A 14 4.877 -8.313 1.466 1.00 0.00 C ATOM 192 OH TYR A 14 5.213 -8.792 2.695 1.00 0.00 O ATOM 0 H TYR A 14 3.444 -7.948 -4.502 1.00 0.00 H new ATOM 0 HA TYR A 14 1.933 -7.926 -2.233 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.526 -7.214 -3.189 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.927 -5.729 -2.477 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.879 -9.229 -1.830 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.580 -5.528 -0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.470 -10.115 0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.192 -6.396 2.203 1.00 0.00 H new ATOM 0 HH TYR A 14 5.021 -8.113 3.375 1.00 0.00 H new ATOM 202 N GLN A 15 1.259 -5.206 -3.877 1.00 0.00 N ATOM 203 CA GLN A 15 0.279 -4.123 -3.997 1.00 0.00 C ATOM 204 C GLN A 15 -0.923 -4.541 -4.856 1.00 0.00 C ATOM 205 O GLN A 15 -2.058 -4.218 -4.522 1.00 0.00 O ATOM 206 CB GLN A 15 0.986 -2.917 -4.627 1.00 0.00 C ATOM 207 CG GLN A 15 2.154 -2.380 -3.781 1.00 0.00 C ATOM 208 CD GLN A 15 1.758 -1.119 -3.022 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.821 -0.008 -3.537 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.309 -1.226 -1.788 1.00 0.00 N ATOM 0 H GLN A 15 1.795 -5.347 -4.733 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.107 -3.873 -3.009 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.360 -3.198 -5.611 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.260 -2.118 -4.778 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.476 -3.145 -3.075 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.005 -2.165 -4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.250 -2.143 -1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.020 -0.392 -1.276 1.00 0.00 H new ATOM 219 N LEU A 16 -0.705 -5.267 -5.955 1.00 0.00 N ATOM 220 CA LEU A 16 -1.736 -5.524 -6.964 1.00 0.00 C ATOM 221 C LEU A 16 -2.792 -6.568 -6.555 1.00 0.00 C ATOM 222 O LEU A 16 -3.934 -6.428 -6.994 1.00 0.00 O ATOM 223 CB LEU A 16 -1.063 -5.948 -8.273 1.00 0.00 C ATOM 224 CG LEU A 16 -0.469 -4.879 -9.194 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.559 -4.077 -9.875 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.441 -3.866 -8.522 1.00 0.00 C ATOM 0 H LEU A 16 0.195 -5.695 -6.171 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.284 -4.590 -7.083 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.262 -6.642 -8.019 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.798 -6.507 -8.852 1.00 0.00 H new ATOM 0 HG LEU A 16 0.128 -5.465 -9.893 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.107 -3.326 -10.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.182 -4.743 -10.472 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.173 -3.584 -9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.806 -3.156 -9.264 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.115 -3.332 -7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.286 -4.382 -8.067 1.00 0.00 H new ATOM 238 N GLU A 17 -2.507 -7.572 -5.707 1.00 0.00 N ATOM 239 CA GLU A 17 -3.567 -8.510 -5.264 1.00 0.00 C ATOM 240 C GLU A 17 -4.537 -7.888 -4.242 1.00 0.00 C ATOM 241 O GLU A 17 -5.557 -8.479 -3.876 1.00 0.00 O ATOM 242 CB GLU A 17 -3.128 -9.959 -4.941 1.00 0.00 C ATOM 243 CG GLU A 17 -1.707 -10.231 -4.444 1.00 0.00 C ATOM 244 CD GLU A 17 -1.396 -9.708 -3.023 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.126 -8.841 -2.483 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.427 -10.209 -2.402 1.00 0.00 O ATOM 0 H GLU A 17 -1.581 -7.757 -5.321 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.150 -8.669 -6.171 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.815 -10.347 -4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.276 -10.552 -5.844 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.532 -11.307 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.002 -9.780 -5.142 1.00 0.00 H new ATOM 253 N ASN A 18 -4.279 -6.629 -3.893 1.00 0.00 N ATOM 254 CA ASN A 18 -5.193 -5.764 -3.163 1.00 0.00 C ATOM 255 C ASN A 18 -6.355 -5.283 -4.046 1.00 0.00 C ATOM 256 O ASN A 18 -7.377 -4.834 -3.518 1.00 0.00 O ATOM 257 CB ASN A 18 -4.378 -4.570 -2.643 1.00 0.00 C ATOM 258 CG ASN A 18 -4.925 -3.895 -1.398 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.822 -4.365 -0.709 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.355 -2.764 -1.054 1.00 0.00 N ATOM 0 H ASN A 18 -3.396 -6.171 -4.120 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.643 -6.318 -2.339 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.363 -4.909 -2.435 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.309 -3.827 -3.437 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.659 -2.275 -0.212 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.608 -2.374 -1.629 1.00 0.00 H new ATOM 267 N TYR A 19 -6.226 -5.369 -5.381 1.00 0.00 N ATOM 268 CA TYR A 19 -7.329 -4.997 -6.273 1.00 0.00 C ATOM 269 C TYR A 19 -8.315 -6.140 -6.496 1.00 0.00 C ATOM 270 O TYR A 19 -9.497 -5.891 -6.750 1.00 0.00 O ATOM 271 CB TYR A 19 -6.791 -4.655 -7.649 1.00 0.00 C ATOM 272 CG TYR A 19 -6.261 -3.283 -7.908 1.00 0.00 C ATOM 273 CD1 TYR A 19 -7.148 -2.217 -8.135 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.914 -3.186 -8.257 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.692 -1.081 -8.833 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.496 -2.134 -9.078 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.394 -1.085 -9.394 1.00 0.00 C ATOM 278 OH TYR A 19 -5.006 -0.059 -10.192 1.00 0.00 O ATOM 0 H TYR A 19 -5.382 -5.688 -5.857 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.828 -4.156 -5.791 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.992 -5.362 -7.873 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.590 -4.838 -8.368 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.166 -2.268 -7.779 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.202 -3.915 -7.897 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.328 -0.215 -8.939 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.490 -2.121 -9.471 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.468 0.761 -9.918 1.00 0.00 H new ATOM 288 N CYS A 20 -7.821 -7.384 -6.489 1.00 0.00 N ATOM 289 CA CYS A 20 -8.638 -8.524 -6.863 1.00 0.00 C ATOM 290 C CYS A 20 -9.888 -8.646 -5.986 1.00 0.00 C ATOM 291 O CYS A 20 -9.848 -8.344 -4.786 1.00 0.00 O ATOM 292 CB CYS A 20 -7.886 -9.851 -6.736 1.00 0.00 C ATOM 293 SG CYS A 20 -6.158 -9.950 -7.219 1.00 0.00 S ATOM 0 H CYS A 20 -6.863 -7.617 -6.228 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.909 -8.340 -7.903 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.950 -10.162 -5.693 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.430 -10.590 -7.323 1.00 0.00 H new ATOM 385 N GLN B 4 8.001 -2.588 -10.893 1.00 0.00 N ATOM 386 CA GLN B 4 7.818 -1.664 -12.028 1.00 0.00 C ATOM 387 C GLN B 4 6.741 -0.606 -11.769 1.00 0.00 C ATOM 388 O GLN B 4 5.773 -0.856 -11.046 1.00 0.00 O ATOM 389 CB GLN B 4 7.507 -2.451 -13.319 1.00 0.00 C ATOM 390 CG GLN B 4 6.411 -3.521 -13.168 1.00 0.00 C ATOM 391 CD GLN B 4 6.129 -4.299 -14.454 1.00 0.00 C ATOM 392 OE1 GLN B 4 6.781 -4.154 -15.482 1.00 0.00 O ATOM 393 NE2 GLN B 4 5.140 -5.168 -14.442 1.00 0.00 N ATOM 0 HA GLN B 4 8.759 -1.127 -12.151 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.205 -1.747 -14.094 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.422 -2.933 -13.665 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.705 -4.222 -12.387 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.491 -3.041 -12.835 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.588 -5.301 -13.595 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.926 -5.709 -15.280 1.00 0.00 H new ATOM 402 N HIS B 5 6.908 0.570 -12.379 1.00 0.00 N ATOM 403 CA HIS B 5 5.897 1.625 -12.429 1.00 0.00 C ATOM 404 C HIS B 5 4.968 1.455 -13.645 1.00 0.00 C ATOM 405 O HIS B 5 5.409 1.079 -14.732 1.00 0.00 O ATOM 406 CB HIS B 5 6.553 3.009 -12.369 1.00 0.00 C ATOM 407 CG HIS B 5 7.687 3.223 -13.342 1.00 0.00 C ATOM 408 ND1 HIS B 5 8.995 3.516 -13.016 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.622 3.182 -14.711 1.00 0.00 C ATOM 410 CE1 HIS B 5 9.698 3.650 -14.155 1.00 0.00 C ATOM 411 NE2 HIS B 5 8.901 3.452 -15.222 1.00 0.00 N ATOM 0 H HIS B 5 7.771 0.819 -12.863 1.00 0.00 H new ATOM 0 HA HIS B 5 5.262 1.538 -11.547 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.789 3.764 -12.554 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.926 3.174 -11.358 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.738 2.977 -15.296 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.751 3.883 -14.206 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.172 3.490 -16.205 1.00 0.00 H new ATOM 419 N LEU B 6 3.669 1.682 -13.449 1.00 0.00 N ATOM 420 CA LEU B 6 2.581 1.366 -14.377 1.00 0.00 C ATOM 421 C LEU B 6 1.363 2.270 -14.164 1.00 0.00 C ATOM 422 O LEU B 6 0.885 2.440 -13.047 1.00 0.00 O ATOM 423 CB LEU B 6 2.111 -0.066 -14.123 1.00 0.00 C ATOM 424 CG LEU B 6 3.178 -1.144 -14.120 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.590 -2.395 -13.470 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.726 -1.560 -15.481 1.00 0.00 C ATOM 0 H LEU B 6 3.328 2.115 -12.591 1.00 0.00 H new ATOM 0 HA LEU B 6 2.968 1.507 -15.386 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.600 -0.091 -13.160 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.372 -0.321 -14.883 1.00 0.00 H new ATOM 0 HG LEU B 6 4.017 -0.705 -13.580 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.341 -3.185 -13.457 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.286 -2.166 -12.449 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.723 -2.728 -14.040 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.480 -2.335 -15.348 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.914 -1.946 -16.098 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.176 -0.697 -15.972 1.00 0.00 H new ATOM 438 N CYS B 7 0.802 2.768 -15.254 1.00 0.00 N ATOM 439 CA CYS B 7 -0.345 3.674 -15.270 1.00 0.00 C ATOM 440 C CYS B 7 -1.485 3.038 -16.082 1.00 0.00 C ATOM 441 O CYS B 7 -1.256 2.597 -17.212 1.00 0.00 O ATOM 442 CB CYS B 7 0.114 4.994 -15.896 1.00 0.00 C ATOM 443 SG CYS B 7 1.552 5.783 -15.122 1.00 0.00 S ATOM 0 H CYS B 7 1.143 2.546 -16.190 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.718 3.861 -14.263 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.344 4.814 -16.946 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.720 5.696 -15.868 1.00 0.00 H new ATOM 448 N GLY B 8 -2.701 2.966 -15.524 1.00 0.00 N ATOM 449 CA GLY B 8 -3.907 2.532 -16.245 1.00 0.00 C ATOM 450 C GLY B 8 -3.773 1.129 -16.843 1.00 0.00 C ATOM 451 O GLY B 8 -3.653 0.148 -16.113 1.00 0.00 O ATOM 0 H GLY B 8 -2.878 3.210 -14.549 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.758 2.551 -15.564 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.122 3.242 -17.043 1.00 0.00 H new ATOM 455 N SER B 9 -3.743 1.029 -18.175 1.00 0.00 N ATOM 456 CA SER B 9 -3.585 -0.227 -18.929 1.00 0.00 C ATOM 457 C SER B 9 -2.338 -1.039 -18.553 1.00 0.00 C ATOM 458 O SER B 9 -2.417 -2.260 -18.456 1.00 0.00 O ATOM 459 CB SER B 9 -3.495 0.088 -20.427 1.00 0.00 C ATOM 460 OG SER B 9 -4.621 0.842 -20.854 1.00 0.00 O ATOM 0 H SER B 9 -3.831 1.844 -18.782 1.00 0.00 H new ATOM 0 HA SER B 9 -4.457 -0.831 -18.678 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.580 0.645 -20.632 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.437 -0.840 -20.995 1.00 0.00 H new ATOM 0 HG SER B 9 -4.542 1.033 -21.812 1.00 0.00 H new ATOM 466 N HIS B 10 -1.201 -0.388 -18.284 1.00 0.00 N ATOM 467 CA HIS B 10 0.004 -1.075 -17.781 1.00 0.00 C ATOM 468 C HIS B 10 -0.207 -1.617 -16.376 1.00 0.00 C ATOM 469 O HIS B 10 0.278 -2.690 -16.035 1.00 0.00 O ATOM 470 CB HIS B 10 1.187 -0.103 -17.730 1.00 0.00 C ATOM 471 CG HIS B 10 1.603 0.439 -19.065 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.373 -0.177 -20.027 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.267 1.672 -19.541 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.498 0.673 -21.060 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.836 1.819 -20.813 1.00 0.00 N ATOM 0 H HIS B 10 -1.085 0.618 -18.405 1.00 0.00 H new ATOM 0 HA HIS B 10 0.207 -1.900 -18.464 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.928 0.731 -17.078 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.039 -0.610 -17.276 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.666 2.408 -19.027 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.053 0.466 -21.963 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.763 2.630 -21.427 1.00 0.00 H new ATOM 483 N LEU B 11 -0.929 -0.865 -15.547 1.00 0.00 N ATOM 484 CA LEU B 11 -1.164 -1.199 -14.147 1.00 0.00 C ATOM 485 C LEU B 11 -2.081 -2.427 -14.096 1.00 0.00 C ATOM 486 O LEU B 11 -1.783 -3.391 -13.399 1.00 0.00 O ATOM 487 CB LEU B 11 -1.729 0.052 -13.453 1.00 0.00 C ATOM 488 CG LEU B 11 -1.329 0.222 -11.981 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.169 1.338 -11.397 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.544 -1.039 -11.164 1.00 0.00 C ATOM 0 H LEU B 11 -1.373 0.007 -15.836 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.256 -1.472 -13.610 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.402 0.933 -14.005 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.817 0.022 -13.516 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.264 0.450 -11.942 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.906 1.481 -10.349 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.982 2.260 -11.948 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.225 1.077 -11.473 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.244 -0.859 -10.132 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.598 -1.316 -11.193 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.945 -1.849 -11.580 1.00 0.00 H new ATOM 502 N VAL B 12 -3.107 -2.441 -14.954 1.00 0.00 N ATOM 503 CA VAL B 12 -3.939 -3.619 -15.229 1.00 0.00 C ATOM 504 C VAL B 12 -3.086 -4.759 -15.793 1.00 0.00 C ATOM 505 O VAL B 12 -3.362 -5.897 -15.465 1.00 0.00 O ATOM 506 CB VAL B 12 -5.113 -3.299 -16.182 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.883 -4.538 -16.653 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.113 -2.376 -15.471 1.00 0.00 C ATOM 0 H VAL B 12 -3.388 -1.618 -15.487 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.372 -3.934 -14.280 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.666 -2.829 -17.058 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.691 -4.233 -17.318 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.207 -5.206 -17.186 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.300 -5.057 -15.790 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.941 -2.150 -16.143 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.495 -2.872 -14.579 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.614 -1.450 -15.186 1.00 0.00 H new ATOM 518 N GLU B 13 -2.008 -4.527 -16.545 1.00 0.00 N ATOM 519 CA GLU B 13 -1.147 -5.618 -17.043 1.00 0.00 C ATOM 520 C GLU B 13 -0.431 -6.356 -15.894 1.00 0.00 C ATOM 521 O GLU B 13 -0.118 -7.542 -16.032 1.00 0.00 O ATOM 522 CB GLU B 13 -0.155 -5.082 -18.091 1.00 0.00 C ATOM 523 CG GLU B 13 0.404 -6.156 -19.039 1.00 0.00 C ATOM 524 CD GLU B 13 -0.657 -6.668 -20.038 1.00 0.00 C ATOM 525 OE1 GLU B 13 -1.289 -7.721 -19.778 1.00 0.00 O ATOM 526 OE2 GLU B 13 -0.854 -6.028 -21.102 1.00 0.00 O ATOM 0 H GLU B 13 -1.705 -3.595 -16.826 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.784 -6.356 -17.530 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.651 -4.313 -18.684 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.676 -4.601 -17.575 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.250 -5.746 -19.590 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.781 -6.994 -18.453 1.00 0.00 H new ATOM 533 N ALA B 14 -0.232 -5.702 -14.739 1.00 0.00 N ATOM 534 CA ALA B 14 0.204 -6.371 -13.517 1.00 0.00 C ATOM 535 C ALA B 14 -0.998 -6.939 -12.756 1.00 0.00 C ATOM 536 O ALA B 14 -1.016 -8.117 -12.434 1.00 0.00 O ATOM 537 CB ALA B 14 1.026 -5.391 -12.689 1.00 0.00 C ATOM 0 H ALA B 14 -0.370 -4.697 -14.633 1.00 0.00 H new ATOM 0 HA ALA B 14 0.839 -7.224 -13.754 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.358 -5.878 -11.772 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.894 -5.068 -13.264 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.414 -4.524 -12.438 1.00 0.00 H new ATOM 543 N LEU B 15 -2.045 -6.148 -12.533 1.00 0.00 N ATOM 544 CA LEU B 15 -3.286 -6.528 -11.867 1.00 0.00 C ATOM 545 C LEU B 15 -3.885 -7.833 -12.417 1.00 0.00 C ATOM 546 O LEU B 15 -4.160 -8.772 -11.681 1.00 0.00 O ATOM 547 CB LEU B 15 -4.250 -5.353 -12.110 1.00 0.00 C ATOM 548 CG LEU B 15 -5.250 -5.097 -11.001 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.195 -3.980 -11.439 1.00 0.00 C ATOM 550 CD2 LEU B 15 -5.993 -6.352 -10.653 1.00 0.00 C ATOM 0 H LEU B 15 -2.049 -5.172 -12.829 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.106 -6.719 -10.809 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.662 -4.448 -12.263 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.797 -5.538 -13.035 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.728 -4.782 -10.097 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.920 -3.786 -10.649 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.621 -3.074 -11.635 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.719 -4.281 -12.346 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.705 -6.144 -9.855 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.528 -6.714 -11.531 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.287 -7.112 -10.320 1.00 0.00 H new ATOM 562 N TYR B 16 -4.018 -7.919 -13.734 1.00 0.00 N ATOM 563 CA TYR B 16 -4.595 -9.026 -14.506 1.00 0.00 C ATOM 564 C TYR B 16 -3.769 -10.312 -14.357 1.00 0.00 C ATOM 565 O TYR B 16 -4.313 -11.416 -14.399 1.00 0.00 O ATOM 566 CB TYR B 16 -4.655 -8.523 -15.965 1.00 0.00 C ATOM 567 CG TYR B 16 -5.479 -9.284 -16.990 1.00 0.00 C ATOM 568 CD1 TYR B 16 -6.490 -8.597 -17.696 1.00 0.00 C ATOM 569 CD2 TYR B 16 -5.181 -10.619 -17.329 1.00 0.00 C ATOM 570 CE1 TYR B 16 -7.251 -9.262 -18.677 1.00 0.00 C ATOM 571 CE2 TYR B 16 -5.935 -11.286 -18.306 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.982 -10.616 -18.977 1.00 0.00 C ATOM 573 OH TYR B 16 -7.711 -11.268 -19.925 1.00 0.00 O ATOM 0 H TYR B 16 -3.703 -7.163 -14.342 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.588 -9.296 -14.148 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.029 -7.499 -15.942 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.631 -8.480 -16.337 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.681 -7.556 -17.483 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.369 -11.131 -16.835 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -8.038 -8.738 -19.199 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.714 -12.316 -18.546 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.393 -12.191 -20.005 1.00 0.00 H new ATOM 583 N LEU B 17 -2.464 -10.169 -14.105 1.00 0.00 N ATOM 584 CA LEU B 17 -1.518 -11.261 -13.895 1.00 0.00 C ATOM 585 C LEU B 17 -1.544 -11.721 -12.432 1.00 0.00 C ATOM 586 O LEU B 17 -1.576 -12.913 -12.125 1.00 0.00 O ATOM 587 CB LEU B 17 -0.135 -10.714 -14.277 1.00 0.00 C ATOM 588 CG LEU B 17 1.019 -11.710 -14.101 1.00 0.00 C ATOM 589 CD1 LEU B 17 0.829 -13.015 -14.877 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.323 -11.059 -14.570 1.00 0.00 C ATOM 0 H LEU B 17 -2.024 -9.251 -14.040 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.773 -12.130 -14.501 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.162 -10.390 -15.317 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.071 -9.830 -13.673 1.00 0.00 H new ATOM 0 HG LEU B 17 1.047 -11.963 -13.041 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.684 -13.669 -14.704 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.081 -13.510 -14.539 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.749 -12.797 -15.942 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.146 -11.763 -14.447 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.235 -10.784 -15.621 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.518 -10.166 -13.976 1.00 0.00 H new ATOM 602 N VAL B 18 -1.581 -10.737 -11.539 1.00 0.00 N ATOM 603 CA VAL B 18 -1.596 -10.855 -10.083 1.00 0.00 C ATOM 604 C VAL B 18 -2.910 -11.465 -9.584 1.00 0.00 C ATOM 605 O VAL B 18 -2.932 -12.280 -8.655 1.00 0.00 O ATOM 606 CB VAL B 18 -1.326 -9.446 -9.505 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.543 -9.477 -8.001 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.151 -9.098 -9.757 1.00 0.00 C ATOM 0 H VAL B 18 -1.603 -9.761 -11.836 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.820 -11.540 -9.740 1.00 0.00 H new ATOM 0 HB VAL B 18 -1.990 -8.718 -9.972 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.355 -8.487 -7.586 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.571 -9.770 -7.788 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.859 -10.196 -7.549 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.365 -8.107 -9.357 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.787 -9.833 -9.264 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.349 -9.107 -10.829 1.00 0.00 H new ATOM 618 N CYS B 19 -4.000 -11.124 -10.262 1.00 0.00 N ATOM 619 CA CYS B 19 -5.335 -11.664 -10.029 1.00 0.00 C ATOM 620 C CYS B 19 -5.654 -12.858 -10.935 1.00 0.00 C ATOM 621 O CYS B 19 -6.624 -13.563 -10.673 1.00 0.00 O ATOM 622 CB CYS B 19 -6.365 -10.551 -10.198 1.00 0.00 C ATOM 623 SG CYS B 19 -6.149 -9.168 -9.068 1.00 0.00 S ATOM 0 H CYS B 19 -3.978 -10.439 -11.017 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.373 -12.044 -9.008 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.318 -10.180 -11.222 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.362 -10.969 -10.056 1.00 0.00 H new ATOM 674 N GLY B 23 -10.626 -12.108 -11.093 1.00 0.00 N ATOM 675 CA GLY B 23 -11.413 -10.876 -11.179 1.00 0.00 C ATOM 676 C GLY B 23 -10.952 -9.774 -10.222 1.00 0.00 C ATOM 677 O GLY B 23 -10.319 -10.025 -9.194 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.367 -10.498 -12.200 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.457 -11.109 -10.972 1.00 0.00 H new ATOM 681 N PHE B 24 -11.234 -8.538 -10.624 1.00 0.00 N ATOM 682 CA PHE B 24 -10.769 -7.270 -10.061 1.00 0.00 C ATOM 683 C PHE B 24 -11.540 -6.074 -10.660 1.00 0.00 C ATOM 684 O PHE B 24 -12.287 -6.233 -11.629 1.00 0.00 O ATOM 685 CB PHE B 24 -9.290 -7.096 -10.432 1.00 0.00 C ATOM 686 CG PHE B 24 -8.958 -7.128 -11.919 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.764 -8.366 -12.567 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.748 -5.933 -12.639 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.414 -8.413 -13.924 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.324 -5.975 -13.981 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.185 -7.218 -14.628 1.00 0.00 C ATOM 0 H PHE B 24 -11.848 -8.382 -11.423 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.925 -7.293 -8.982 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.945 -6.146 -10.025 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.719 -7.881 -9.937 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.886 -9.285 -12.013 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.913 -4.980 -12.158 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.321 -9.364 -14.427 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.107 -5.059 -14.511 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.901 -7.253 -15.669 1.00 0.00 H new