USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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: B 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.876 K(o=1.8,f=-3) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.952 K(o=1.8,f=-3!) USER MOD Single : A 8 THR OG1 : rot 160:sc= 0.0418 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.19 K(o=1.2,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0357 K(o=-0.036,f=-0.96) USER MOD Single : B 1 PHE N :NH3+ 136:sc= 0.0112 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0576 X(o=-0.058,f=-0.093) USER MOD Single : B 4 GLN : amide:sc= 0.707 K(o=0.71,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.08! K(o=-2.1!,f=0.1) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.343 -0.728 -3.669 1.00 0.00 N ATOM 11 CA ILE A 2 0.375 0.523 -4.450 1.00 0.00 C ATOM 12 C ILE A 2 -0.234 1.732 -3.720 1.00 0.00 C ATOM 13 O ILE A 2 0.376 2.800 -3.685 1.00 0.00 O ATOM 14 CB ILE A 2 -0.229 0.262 -5.850 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.096 1.432 -6.797 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.738 -0.046 -5.812 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.261 1.142 -8.259 1.00 0.00 C ATOM 0 HA ILE A 2 1.416 0.820 -4.578 1.00 0.00 H new ATOM 0 HB ILE A 2 0.240 -0.641 -6.240 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.444 2.319 -6.467 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.159 1.662 -6.728 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.100 -0.219 -6.826 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.913 -0.936 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.271 0.799 -5.376 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.007 2.006 -8.874 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.299 0.273 -8.605 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.329 0.940 -8.340 1.00 0.00 H new ATOM 29 N VAL A 3 -1.395 1.575 -3.074 1.00 0.00 N ATOM 30 CA VAL A 3 -2.093 2.653 -2.335 1.00 0.00 C ATOM 31 C VAL A 3 -1.224 3.250 -1.217 1.00 0.00 C ATOM 32 O VAL A 3 -1.046 4.462 -1.133 1.00 0.00 O ATOM 33 CB VAL A 3 -3.465 2.152 -1.821 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.399 0.908 -0.919 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.239 3.235 -1.065 1.00 0.00 C ATOM 0 H VAL A 3 -1.890 0.684 -3.045 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.279 3.473 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.985 1.879 -2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.406 0.630 -0.608 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.949 0.082 -1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.795 1.128 -0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.193 2.831 -0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.658 3.563 -0.203 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.418 4.083 -1.726 1.00 0.00 H new ATOM 45 N GLU A 4 -0.587 2.393 -0.427 1.00 0.00 N ATOM 46 CA GLU A 4 0.311 2.719 0.697 1.00 0.00 C ATOM 47 C GLU A 4 1.720 3.198 0.279 1.00 0.00 C ATOM 48 O GLU A 4 2.603 3.365 1.127 1.00 0.00 O ATOM 49 CB GLU A 4 0.390 1.492 1.622 1.00 0.00 C ATOM 50 CG GLU A 4 0.944 0.289 0.845 1.00 0.00 C ATOM 51 CD GLU A 4 1.213 -0.965 1.699 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.724 -1.076 2.850 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.912 -1.874 1.187 1.00 0.00 O1- ATOM 0 H GLU A 4 -0.684 1.386 -0.555 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.117 3.575 1.218 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.030 1.710 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.599 1.258 2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.239 0.029 0.055 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.873 0.586 0.358 1.00 0.00 H new ATOM 60 N GLN A 5 1.952 3.398 -1.020 1.00 0.00 N ATOM 61 CA GLN A 5 3.175 3.990 -1.575 1.00 0.00 C ATOM 62 C GLN A 5 2.882 5.236 -2.417 1.00 0.00 C ATOM 63 O GLN A 5 3.637 6.205 -2.354 1.00 0.00 O ATOM 64 CB GLN A 5 3.918 2.932 -2.411 1.00 0.00 C ATOM 65 CG GLN A 5 4.546 1.815 -1.563 1.00 0.00 C ATOM 66 CD GLN A 5 5.696 2.315 -0.694 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.849 2.336 -1.106 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.436 2.755 0.520 1.00 0.00 N ATOM 0 H GLN A 5 1.274 3.145 -1.739 1.00 0.00 H new ATOM 0 HA GLN A 5 3.804 4.312 -0.745 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.223 2.489 -3.124 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.701 3.422 -2.991 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.780 1.373 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.909 1.025 -2.220 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.479 2.742 0.873 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.191 3.109 1.107 1.00 0.00 H new ATOM 77 N CYS A 6 1.794 5.216 -3.191 1.00 0.00 N ATOM 78 CA CYS A 6 1.448 6.256 -4.157 1.00 0.00 C ATOM 79 C CYS A 6 0.391 7.238 -3.632 1.00 0.00 C ATOM 80 O CYS A 6 0.495 8.433 -3.914 1.00 0.00 O ATOM 81 CB CYS A 6 0.975 5.584 -5.449 1.00 0.00 C ATOM 82 SG CYS A 6 2.175 4.496 -6.269 1.00 0.00 S ATOM 0 H CYS A 6 1.114 4.456 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 6 2.339 6.855 -4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.081 5.002 -5.226 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.681 6.363 -6.153 1.00 0.00 H new ATOM 87 N CYS A 7 -0.597 6.781 -2.846 1.00 0.00 N ATOM 88 CA CYS A 7 -1.594 7.706 -2.273 1.00 0.00 C ATOM 89 C CYS A 7 -1.079 8.398 -0.994 1.00 0.00 C ATOM 90 O CYS A 7 -1.606 9.434 -0.583 1.00 0.00 O ATOM 91 CB CYS A 7 -2.919 6.980 -2.003 1.00 0.00 C ATOM 92 SG CYS A 7 -3.745 6.245 -3.444 1.00 0.00 S ATOM 0 H CYS A 7 -0.728 5.801 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.769 8.487 -3.013 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.734 6.190 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.607 7.686 -1.538 1.00 0.00 H new ATOM 97 N THR A 8 -0.048 7.828 -0.365 1.00 0.00 N ATOM 98 CA THR A 8 0.568 8.281 0.894 1.00 0.00 C ATOM 99 C THR A 8 1.768 9.212 0.682 1.00 0.00 C ATOM 100 O THR A 8 1.957 10.161 1.449 1.00 0.00 O ATOM 101 CB THR A 8 1.034 7.050 1.689 1.00 0.00 C ATOM 102 OG1 THR A 8 1.859 6.250 0.868 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.143 6.178 2.125 1.00 0.00 C ATOM 0 H THR A 8 0.407 6.994 -0.736 1.00 0.00 H new ATOM 0 HA THR A 8 -0.189 8.849 1.434 1.00 0.00 H new ATOM 0 HB THR A 8 1.564 7.414 2.569 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.406 5.662 1.429 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.228 5.319 2.684 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.813 6.761 2.758 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.685 5.832 1.245 1.00 0.00 H new ATOM 111 N SER A 9 2.557 8.951 -0.365 1.00 0.00 N ATOM 112 CA SER A 9 3.853 9.576 -0.676 1.00 0.00 C ATOM 113 C SER A 9 4.092 9.607 -2.196 1.00 0.00 C ATOM 114 O SER A 9 3.257 9.153 -2.983 1.00 0.00 O ATOM 115 CB SER A 9 4.978 8.761 -0.007 1.00 0.00 C ATOM 116 OG SER A 9 4.892 8.810 1.410 1.00 0.00 O ATOM 0 H SER A 9 2.294 8.255 -1.063 1.00 0.00 H new ATOM 0 HA SER A 9 3.848 10.599 -0.300 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.923 7.724 -0.339 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.946 9.147 -0.326 1.00 0.00 H new ATOM 0 HG SER A 9 5.619 8.281 1.800 1.00 0.00 H new ATOM 122 N ILE A 10 5.257 10.096 -2.637 1.00 0.00 N ATOM 123 CA ILE A 10 5.748 9.829 -3.997 1.00 0.00 C ATOM 124 C ILE A 10 6.159 8.351 -4.110 1.00 0.00 C ATOM 125 O ILE A 10 6.913 7.848 -3.272 1.00 0.00 O ATOM 126 CB ILE A 10 6.905 10.782 -4.383 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.413 12.243 -4.299 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.420 10.454 -5.795 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.350 13.310 -4.873 1.00 0.00 C ATOM 0 H ILE A 10 5.877 10.678 -2.074 1.00 0.00 H new ATOM 0 HA ILE A 10 4.944 10.022 -4.708 1.00 0.00 H new ATOM 0 HB ILE A 10 7.734 10.649 -3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.457 12.312 -4.818 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.225 12.481 -3.252 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.233 11.132 -6.052 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.783 9.426 -5.820 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.609 10.570 -6.514 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.896 14.294 -4.756 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.301 13.284 -4.341 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.521 13.113 -5.931 1.00 0.00 H new ATOM 141 N CYS A 11 5.710 7.680 -5.173 1.00 0.00 N ATOM 142 CA CYS A 11 6.174 6.352 -5.584 1.00 0.00 C ATOM 143 C CYS A 11 6.915 6.425 -6.929 1.00 0.00 C ATOM 144 O CYS A 11 6.610 7.276 -7.772 1.00 0.00 O ATOM 145 CB CYS A 11 4.991 5.378 -5.599 1.00 0.00 C ATOM 146 SG CYS A 11 3.698 5.731 -6.817 1.00 0.00 S ATOM 0 H CYS A 11 4.991 8.057 -5.791 1.00 0.00 H new ATOM 0 HA CYS A 11 6.898 5.972 -4.863 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.373 4.374 -5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.538 5.370 -4.608 1.00 0.00 H new ATOM 151 N SER A 12 7.913 5.564 -7.132 1.00 0.00 N ATOM 152 CA SER A 12 8.829 5.641 -8.279 1.00 0.00 C ATOM 153 C SER A 12 8.302 4.878 -9.497 1.00 0.00 C ATOM 154 O SER A 12 7.461 3.983 -9.376 1.00 0.00 O ATOM 155 CB SER A 12 10.226 5.129 -7.890 1.00 0.00 C ATOM 156 OG SER A 12 10.736 5.824 -6.762 1.00 0.00 O ATOM 0 H SER A 12 8.113 4.787 -6.503 1.00 0.00 H new ATOM 0 HA SER A 12 8.899 6.691 -8.561 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.176 4.062 -7.670 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.907 5.250 -8.732 1.00 0.00 H new ATOM 0 HG SER A 12 11.624 5.476 -6.537 1.00 0.00 H new ATOM 162 N LEU A 13 8.862 5.186 -10.671 1.00 0.00 N ATOM 163 CA LEU A 13 8.572 4.518 -11.948 1.00 0.00 C ATOM 164 C LEU A 13 8.653 2.995 -11.817 1.00 0.00 C ATOM 165 O LEU A 13 7.745 2.261 -12.196 1.00 0.00 O ATOM 166 CB LEU A 13 9.611 4.962 -13.001 1.00 0.00 C ATOM 167 CG LEU A 13 9.382 6.372 -13.548 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.787 7.505 -12.598 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.141 6.568 -14.861 1.00 0.00 C ATOM 0 H LEU A 13 9.552 5.931 -10.764 1.00 0.00 H new ATOM 0 HA LEU A 13 7.561 4.795 -12.246 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.606 4.913 -12.558 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.597 4.255 -13.831 1.00 0.00 H new ATOM 0 HG LEU A 13 8.303 6.437 -13.689 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.588 8.466 -13.072 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.211 7.429 -11.675 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.850 7.426 -12.370 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.966 7.577 -15.235 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.208 6.424 -14.690 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.791 5.843 -15.595 1.00 0.00 H new ATOM 181 N TYR A 14 9.745 2.556 -11.204 1.00 0.00 N ATOM 182 CA TYR A 14 10.078 1.147 -10.989 1.00 0.00 C ATOM 183 C TYR A 14 9.037 0.429 -10.117 1.00 0.00 C ATOM 184 O TYR A 14 8.671 -0.711 -10.402 1.00 0.00 O ATOM 185 CB TYR A 14 11.477 1.051 -10.360 1.00 0.00 C ATOM 186 CG TYR A 14 12.536 1.887 -11.060 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.955 1.548 -12.362 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.070 3.027 -10.426 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.905 2.345 -13.028 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.021 3.828 -11.090 1.00 0.00 C ATOM 191 CZ TYR A 14 14.441 3.488 -12.396 1.00 0.00 C ATOM 192 OH TYR A 14 15.359 4.255 -13.048 1.00 0.00 O ATOM 0 H TYR A 14 10.450 3.190 -10.829 1.00 0.00 H new ATOM 0 HA TYR A 14 10.072 0.643 -11.956 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.416 1.362 -9.317 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.793 0.008 -10.363 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.547 0.675 -12.850 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.749 3.288 -9.428 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.225 2.081 -14.025 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.428 4.701 -10.601 1.00 0.00 H new ATOM 0 HH TYR A 14 15.626 5.004 -12.475 1.00 0.00 H new ATOM 202 N GLN A 15 8.508 1.099 -9.087 1.00 0.00 N ATOM 203 CA GLN A 15 7.456 0.544 -8.228 1.00 0.00 C ATOM 204 C GLN A 15 6.135 0.434 -9.000 1.00 0.00 C ATOM 205 O GLN A 15 5.516 -0.628 -9.007 1.00 0.00 O ATOM 206 CB GLN A 15 7.256 1.411 -6.973 1.00 0.00 C ATOM 207 CG GLN A 15 8.522 1.613 -6.137 1.00 0.00 C ATOM 208 CD GLN A 15 8.158 2.369 -4.867 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.126 3.592 -4.830 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.792 1.666 -3.817 1.00 0.00 N ATOM 0 H GLN A 15 8.797 2.042 -8.825 1.00 0.00 H new ATOM 0 HA GLN A 15 7.770 -0.452 -7.916 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.876 2.386 -7.277 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.491 0.952 -6.347 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.967 0.650 -5.888 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.266 2.170 -6.707 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.820 0.647 -3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.481 2.140 -2.969 1.00 0.00 H new ATOM 219 N LEU A 16 5.737 1.493 -9.715 1.00 0.00 N ATOM 220 CA LEU A 16 4.534 1.489 -10.559 1.00 0.00 C ATOM 221 C LEU A 16 4.582 0.401 -11.653 1.00 0.00 C ATOM 222 O LEU A 16 3.577 -0.265 -11.902 1.00 0.00 O ATOM 223 CB LEU A 16 4.348 2.876 -11.175 1.00 0.00 C ATOM 224 CG LEU A 16 3.931 3.994 -10.204 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.144 5.357 -10.863 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.452 3.881 -9.835 1.00 0.00 C ATOM 0 H LEU A 16 6.241 2.380 -9.725 1.00 0.00 H new ATOM 0 HA LEU A 16 3.679 1.248 -9.928 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.283 3.168 -11.654 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.596 2.805 -11.961 1.00 0.00 H new ATOM 0 HG LEU A 16 4.541 3.895 -9.306 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.847 6.146 -10.172 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.197 5.476 -11.120 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.540 5.422 -11.768 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.186 4.684 -9.148 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.845 3.959 -10.737 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.269 2.919 -9.357 1.00 0.00 H new ATOM 238 N GLU A 17 5.748 0.160 -12.260 1.00 0.00 N ATOM 239 CA GLU A 17 5.952 -0.929 -13.229 1.00 0.00 C ATOM 240 C GLU A 17 5.823 -2.330 -12.594 1.00 0.00 C ATOM 241 O GLU A 17 5.281 -3.238 -13.226 1.00 0.00 O ATOM 242 CB GLU A 17 7.318 -0.787 -13.920 1.00 0.00 C ATOM 243 CG GLU A 17 7.320 0.312 -14.991 1.00 0.00 C ATOM 244 CD GLU A 17 8.681 0.364 -15.714 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.879 -0.395 -16.694 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.567 1.152 -15.303 1.00 0.00 O1- ATOM 0 H GLU A 17 6.586 0.718 -12.094 1.00 0.00 H new ATOM 0 HA GLU A 17 5.157 -0.839 -13.969 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.079 -0.563 -13.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.591 -1.738 -14.378 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.526 0.125 -15.713 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.110 1.277 -14.530 1.00 0.00 H new ATOM 253 N ASN A 18 6.227 -2.521 -11.330 1.00 0.00 N ATOM 254 CA ASN A 18 6.010 -3.792 -10.615 1.00 0.00 C ATOM 255 C ASN A 18 4.513 -4.127 -10.444 1.00 0.00 C ATOM 256 O ASN A 18 4.159 -5.306 -10.357 1.00 0.00 O ATOM 257 CB ASN A 18 6.726 -3.785 -9.248 1.00 0.00 C ATOM 258 CG ASN A 18 8.170 -4.247 -9.318 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.489 -5.403 -9.077 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.093 -3.370 -9.629 1.00 0.00 N ATOM 0 H ASN A 18 6.708 -1.810 -10.778 1.00 0.00 H new ATOM 0 HA ASN A 18 6.444 -4.578 -11.234 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.695 -2.776 -8.836 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.180 -4.428 -8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.072 -3.653 -9.669 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.832 -2.405 -9.831 1.00 0.00 H new ATOM 267 N TYR A 19 3.626 -3.124 -10.440 1.00 0.00 N ATOM 268 CA TYR A 19 2.174 -3.318 -10.323 1.00 0.00 C ATOM 269 C TYR A 19 1.478 -3.626 -11.662 1.00 0.00 C ATOM 270 O TYR A 19 0.349 -4.123 -11.649 1.00 0.00 O ATOM 271 CB TYR A 19 1.542 -2.121 -9.600 1.00 0.00 C ATOM 272 CG TYR A 19 2.107 -1.868 -8.210 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.029 -2.868 -7.220 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.721 -0.638 -7.910 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.601 -2.651 -5.951 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.285 -0.410 -6.641 1.00 0.00 C ATOM 277 CZ TYR A 19 3.241 -1.427 -5.661 1.00 0.00 C ATOM 278 OH TYR A 19 3.798 -1.241 -4.434 1.00 0.00 O ATOM 0 H TYR A 19 3.899 -2.144 -10.519 1.00 0.00 H new ATOM 0 HA TYR A 19 2.018 -4.214 -9.722 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.684 -1.227 -10.207 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.467 -2.284 -9.520 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.530 -3.802 -7.434 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.760 0.138 -8.660 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.550 -3.423 -5.198 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.750 0.539 -6.417 1.00 0.00 H new ATOM 0 HH TYR A 19 4.201 -0.349 -4.390 1.00 0.00 H new ATOM 288 N CYS A 20 2.140 -3.408 -12.809 1.00 0.00 N ATOM 289 CA CYS A 20 1.690 -3.941 -14.104 1.00 0.00 C ATOM 290 C CYS A 20 2.292 -5.328 -14.411 1.00 0.00 C ATOM 291 O CYS A 20 1.615 -6.193 -14.973 1.00 0.00 O ATOM 292 CB CYS A 20 1.969 -2.933 -15.226 1.00 0.00 C ATOM 293 SG CYS A 20 3.650 -2.880 -15.904 1.00 0.00 S ATOM 0 H CYS A 20 2.998 -2.860 -12.865 1.00 0.00 H new ATOM 0 HA CYS A 20 0.612 -4.089 -14.043 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.282 -3.143 -16.046 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.725 -1.938 -14.853 1.00 0.00 H new ATOM 298 N ASN A 21 3.551 -5.551 -14.015 1.00 0.00 N ATOM 299 CA ASN A 21 4.294 -6.801 -14.208 1.00 0.00 C ATOM 300 C ASN A 21 5.126 -7.163 -12.962 1.00 0.00 C ATOM 301 O ASN A 21 6.236 -6.653 -12.752 1.00 0.00 O ATOM 302 CB ASN A 21 5.145 -6.665 -15.489 1.00 0.00 C ATOM 303 CG ASN A 21 5.895 -7.937 -15.864 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.720 -9.004 -15.291 1.00 0.00 O ATOM 305 ND2 ASN A 21 6.752 -7.869 -16.858 1.00 0.00 N ATOM 0 H ASN A 21 4.100 -4.839 -13.534 1.00 0.00 H new ATOM 0 HA ASN A 21 3.604 -7.634 -14.338 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.496 -6.379 -16.317 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.864 -5.857 -15.353 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.265 -8.702 -17.147 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.904 -6.983 -17.341 1.00 0.00 H new ATOM 313 N PHE B 1 7.501 10.218 -18.378 1.00 0.00 N ATOM 314 CA PHE B 1 6.867 10.172 -17.059 1.00 0.00 C ATOM 315 C PHE B 1 7.736 10.838 -15.973 1.00 0.00 C ATOM 316 O PHE B 1 8.968 10.764 -16.021 1.00 0.00 O ATOM 317 CB PHE B 1 6.557 8.708 -16.705 1.00 0.00 C ATOM 318 CG PHE B 1 5.733 8.525 -15.443 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.369 8.391 -14.194 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.328 8.493 -15.514 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.611 8.196 -13.027 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.568 8.317 -14.346 1.00 0.00 C ATOM 323 CZ PHE B 1 4.208 8.159 -13.104 1.00 0.00 C ATOM 0 H1 PHE B 1 7.400 9.294 -18.844 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.043 10.950 -18.958 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.511 10.443 -18.270 1.00 0.00 H new ATOM 0 HA PHE B 1 5.939 10.743 -17.098 1.00 0.00 H new ATOM 0 HB2 PHE B 1 6.026 8.250 -17.540 1.00 0.00 H new ATOM 0 HB3 PHE B 1 7.497 8.168 -16.591 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.446 8.438 -14.133 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.833 8.604 -16.468 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.105 8.075 -12.074 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.490 8.303 -14.402 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.622 8.009 -12.209 1.00 0.00 H new ATOM 333 N VAL B 2 7.095 11.453 -14.972 1.00 0.00 N ATOM 334 CA VAL B 2 7.739 12.043 -13.781 1.00 0.00 C ATOM 335 C VAL B 2 6.952 11.645 -12.529 1.00 0.00 C ATOM 336 O VAL B 2 5.739 11.868 -12.454 1.00 0.00 O ATOM 337 CB VAL B 2 7.844 13.581 -13.890 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.577 14.182 -12.682 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.605 14.026 -15.147 1.00 0.00 C ATOM 0 H VAL B 2 6.081 11.560 -14.964 1.00 0.00 H new ATOM 0 HA VAL B 2 8.756 11.656 -13.713 1.00 0.00 H new ATOM 0 HB VAL B 2 6.815 13.938 -13.934 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.633 15.265 -12.792 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.035 13.937 -11.769 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.585 13.771 -12.627 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.652 15.115 -15.178 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.616 13.620 -15.123 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.088 13.660 -16.034 1.00 0.00 H new ATOM 349 N ASN B 3 7.634 11.072 -11.532 1.00 0.00 N ATOM 350 CA ASN B 3 6.999 10.652 -10.278 1.00 0.00 C ATOM 351 C ASN B 3 6.415 11.811 -9.458 1.00 0.00 C ATOM 352 O ASN B 3 6.964 12.912 -9.396 1.00 0.00 O ATOM 353 CB ASN B 3 7.932 9.802 -9.401 1.00 0.00 C ATOM 354 CG ASN B 3 9.344 10.340 -9.210 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.322 9.636 -9.412 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.513 11.584 -8.821 1.00 0.00 N ATOM 0 H ASN B 3 8.636 10.887 -11.570 1.00 0.00 H new ATOM 0 HA ASN B 3 6.161 10.032 -10.596 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.472 9.689 -8.419 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.000 8.806 -9.838 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.454 11.954 -8.690 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.703 12.179 -8.650 1.00 0.00 H new ATOM 363 N GLN B 4 5.315 11.503 -8.780 1.00 0.00 N ATOM 364 CA GLN B 4 4.490 12.367 -7.960 1.00 0.00 C ATOM 365 C GLN B 4 3.564 11.465 -7.125 1.00 0.00 C ATOM 366 O GLN B 4 3.402 10.273 -7.400 1.00 0.00 O ATOM 367 CB GLN B 4 3.707 13.339 -8.870 1.00 0.00 C ATOM 368 CG GLN B 4 2.781 12.665 -9.901 1.00 0.00 C ATOM 369 CD GLN B 4 2.509 13.574 -11.097 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.560 14.350 -11.124 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.332 13.534 -12.126 1.00 0.00 N ATOM 0 H GLN B 4 4.949 10.551 -8.796 1.00 0.00 H new ATOM 0 HA GLN B 4 5.086 12.979 -7.283 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.107 13.997 -8.242 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.420 13.969 -9.402 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.236 11.736 -10.246 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.838 12.400 -9.424 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.126 12.894 -12.119 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.175 14.143 -12.929 1.00 0.00 H new ATOM 380 N HIS B 5 2.952 12.042 -6.102 1.00 0.00 N ATOM 381 CA HIS B 5 1.844 11.446 -5.341 1.00 0.00 C ATOM 382 C HIS B 5 0.641 11.229 -6.275 1.00 0.00 C ATOM 383 O HIS B 5 0.271 12.131 -7.033 1.00 0.00 O ATOM 384 CB HIS B 5 1.438 12.339 -4.154 1.00 0.00 C ATOM 385 CG HIS B 5 2.563 12.946 -3.340 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.809 12.697 -1.986 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.440 13.904 -3.773 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.829 13.502 -1.638 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.221 14.241 -2.689 1.00 0.00 N ATOM 0 H HIS B 5 3.215 12.967 -5.761 1.00 0.00 H new ATOM 0 HA HIS B 5 2.175 10.488 -4.940 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.819 13.151 -4.536 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.813 11.749 -3.483 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.507 14.315 -4.769 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.270 13.548 -0.653 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.970 14.934 -2.685 1.00 0.00 H new ATOM 397 N LEU B 6 0.042 10.039 -6.248 1.00 0.00 N ATOM 398 CA LEU B 6 -0.947 9.565 -7.226 1.00 0.00 C ATOM 399 C LEU B 6 -2.009 8.696 -6.544 1.00 0.00 C ATOM 400 O LEU B 6 -1.670 7.759 -5.822 1.00 0.00 O ATOM 401 CB LEU B 6 -0.220 8.733 -8.300 1.00 0.00 C ATOM 402 CG LEU B 6 0.589 9.550 -9.319 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.600 8.640 -10.011 1.00 0.00 C ATOM 404 CD2 LEU B 6 -0.319 10.192 -10.369 1.00 0.00 C ATOM 0 H LEU B 6 0.236 9.351 -5.520 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.442 10.424 -7.679 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.452 8.034 -7.803 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.958 8.138 -8.838 1.00 0.00 H new ATOM 0 HG LEU B 6 1.104 10.347 -8.783 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.175 9.218 -10.734 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.275 8.215 -9.268 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.074 7.836 -10.525 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.286 10.762 -11.074 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.863 9.414 -10.905 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -1.029 10.858 -9.878 1.00 0.00 H new ATOM 416 N CYS B 7 -3.289 8.953 -6.820 1.00 0.00 N ATOM 417 CA CYS B 7 -4.391 8.149 -6.275 1.00 0.00 C ATOM 418 C CYS B 7 -5.600 8.061 -7.224 1.00 0.00 C ATOM 419 O CYS B 7 -5.713 8.838 -8.176 1.00 0.00 O ATOM 420 CB CYS B 7 -4.774 8.702 -4.895 1.00 0.00 C ATOM 421 SG CYS B 7 -5.377 7.436 -3.747 1.00 0.00 S ATOM 0 H CYS B 7 -3.592 9.718 -7.423 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.047 7.120 -6.168 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.906 9.194 -4.456 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.543 9.464 -5.019 1.00 0.00 H new ATOM 426 N GLY B 8 -6.499 7.101 -6.982 1.00 0.00 N ATOM 427 CA GLY B 8 -7.723 6.899 -7.769 1.00 0.00 C ATOM 428 C GLY B 8 -7.455 6.651 -9.259 1.00 0.00 C ATOM 429 O GLY B 8 -6.513 5.947 -9.631 1.00 0.00 O ATOM 0 H GLY B 8 -6.396 6.430 -6.221 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -8.273 6.051 -7.360 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.363 7.775 -7.663 1.00 0.00 H new ATOM 433 N SER B 9 -8.263 7.266 -10.123 1.00 0.00 N ATOM 434 CA SER B 9 -8.124 7.180 -11.586 1.00 0.00 C ATOM 435 C SER B 9 -6.768 7.681 -12.103 1.00 0.00 C ATOM 436 O SER B 9 -6.234 7.113 -13.057 1.00 0.00 O ATOM 437 CB SER B 9 -9.259 7.961 -12.259 1.00 0.00 C ATOM 438 OG SER B 9 -9.314 9.296 -11.772 1.00 0.00 O ATOM 0 H SER B 9 -9.046 7.848 -9.826 1.00 0.00 H new ATOM 0 HA SER B 9 -8.181 6.123 -11.844 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.110 7.969 -13.339 1.00 0.00 H new ATOM 0 HB3 SER B 9 -10.210 7.462 -12.072 1.00 0.00 H new ATOM 0 HG SER B 9 -10.044 9.776 -12.216 1.00 0.00 H new ATOM 444 N HIS B 10 -6.154 8.675 -11.445 1.00 0.00 N ATOM 445 CA HIS B 10 -4.835 9.199 -11.825 1.00 0.00 C ATOM 446 C HIS B 10 -3.729 8.163 -11.602 1.00 0.00 C ATOM 447 O HIS B 10 -2.816 8.062 -12.416 1.00 0.00 O ATOM 448 CB HIS B 10 -4.535 10.499 -11.060 1.00 0.00 C ATOM 449 CG HIS B 10 -5.288 11.702 -11.582 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.707 12.810 -12.208 1.00 0.00 N ATOM 451 CD2 HIS B 10 -6.639 11.890 -11.526 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.721 13.637 -12.515 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.892 13.109 -12.118 1.00 0.00 N ATOM 0 H HIS B 10 -6.560 9.139 -10.632 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.858 9.421 -12.892 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.782 10.356 -10.008 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.465 10.701 -11.112 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -7.367 11.215 -11.101 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.611 14.590 -13.010 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -7.810 13.537 -12.235 1.00 0.00 H new ATOM 461 N LEU B 11 -3.832 7.350 -10.547 1.00 0.00 N ATOM 462 CA LEU B 11 -2.909 6.250 -10.241 1.00 0.00 C ATOM 463 C LEU B 11 -3.073 5.065 -11.209 1.00 0.00 C ATOM 464 O LEU B 11 -2.079 4.525 -11.699 1.00 0.00 O ATOM 465 CB LEU B 11 -3.135 5.908 -8.757 1.00 0.00 C ATOM 466 CG LEU B 11 -2.309 4.813 -8.066 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.935 3.435 -8.256 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.842 4.812 -8.487 1.00 0.00 C ATOM 0 H LEU B 11 -4.582 7.440 -9.861 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.868 6.537 -10.390 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.985 6.827 -8.191 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.184 5.634 -8.648 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.325 5.052 -7.003 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.324 2.685 -7.754 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.938 3.429 -7.830 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.991 3.204 -9.320 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.314 4.015 -7.963 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.772 4.648 -9.562 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.391 5.772 -8.236 1.00 0.00 H new ATOM 480 N VAL B 12 -4.314 4.714 -11.565 1.00 0.00 N ATOM 481 CA VAL B 12 -4.605 3.680 -12.580 1.00 0.00 C ATOM 482 C VAL B 12 -4.069 4.085 -13.960 1.00 0.00 C ATOM 483 O VAL B 12 -3.432 3.277 -14.634 1.00 0.00 O ATOM 484 CB VAL B 12 -6.115 3.373 -12.639 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.468 2.348 -13.724 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.605 2.803 -11.302 1.00 0.00 C ATOM 0 H VAL B 12 -5.150 5.136 -11.160 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.088 2.768 -12.281 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.600 4.322 -12.868 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.543 2.170 -13.720 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.167 2.732 -14.699 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.945 1.413 -13.525 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.673 2.593 -11.365 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.067 1.881 -11.080 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.424 3.529 -10.509 1.00 0.00 H new ATOM 496 N GLU B 13 -4.252 5.343 -14.367 1.00 0.00 N ATOM 497 CA GLU B 13 -3.672 5.869 -15.610 1.00 0.00 C ATOM 498 C GLU B 13 -2.139 5.975 -15.539 1.00 0.00 C ATOM 499 O GLU B 13 -1.459 5.592 -16.488 1.00 0.00 O ATOM 500 CB GLU B 13 -4.292 7.229 -15.966 1.00 0.00 C ATOM 501 CG GLU B 13 -5.725 7.085 -16.494 1.00 0.00 C ATOM 502 CD GLU B 13 -6.299 8.447 -16.930 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.014 8.892 -18.070 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -7.052 9.081 -16.150 1.00 0.00 O ATOM 0 H GLU B 13 -4.804 6.026 -13.848 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.909 5.156 -16.400 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.293 7.869 -15.084 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.676 7.723 -16.718 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.736 6.396 -17.338 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.358 6.652 -15.720 1.00 0.00 H new ATOM 511 N ALA B 14 -1.569 6.427 -14.418 1.00 0.00 N ATOM 512 CA ALA B 14 -0.122 6.575 -14.264 1.00 0.00 C ATOM 513 C ALA B 14 0.638 5.245 -14.386 1.00 0.00 C ATOM 514 O ALA B 14 1.667 5.201 -15.064 1.00 0.00 O ATOM 515 CB ALA B 14 0.167 7.240 -12.918 1.00 0.00 C ATOM 0 H ALA B 14 -2.100 6.701 -13.591 1.00 0.00 H new ATOM 0 HA ALA B 14 0.237 7.200 -15.082 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.244 7.355 -12.793 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.309 8.220 -12.887 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.227 6.619 -12.113 1.00 0.00 H new ATOM 521 N LEU B 15 0.129 4.154 -13.796 1.00 0.00 N ATOM 522 CA LEU B 15 0.791 2.847 -13.891 1.00 0.00 C ATOM 523 C LEU B 15 0.660 2.253 -15.301 1.00 0.00 C ATOM 524 O LEU B 15 1.603 1.643 -15.804 1.00 0.00 O ATOM 525 CB LEU B 15 0.359 1.905 -12.752 1.00 0.00 C ATOM 526 CG LEU B 15 -1.030 1.242 -12.852 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.035 -0.032 -13.707 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.500 0.832 -11.456 1.00 0.00 C ATOM 0 H LEU B 15 -0.733 4.151 -13.251 1.00 0.00 H new ATOM 0 HA LEU B 15 1.861 2.989 -13.742 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.103 1.112 -12.673 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.394 2.469 -11.820 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.682 1.981 -13.317 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.042 -0.447 -13.735 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.713 0.209 -14.720 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.353 -0.764 -13.274 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.482 0.363 -11.526 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.790 0.125 -11.026 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.564 1.715 -10.820 1.00 0.00 H new ATOM 540 N TYR B 16 -0.466 2.496 -15.977 1.00 0.00 N ATOM 541 CA TYR B 16 -0.665 2.149 -17.387 1.00 0.00 C ATOM 542 C TYR B 16 0.319 2.908 -18.298 1.00 0.00 C ATOM 543 O TYR B 16 0.930 2.301 -19.179 1.00 0.00 O ATOM 544 CB TYR B 16 -2.143 2.406 -17.747 1.00 0.00 C ATOM 545 CG TYR B 16 -2.407 2.828 -19.179 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.436 1.877 -20.217 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.598 4.192 -19.469 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.644 2.292 -21.547 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.805 4.611 -20.797 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.826 3.662 -21.842 1.00 0.00 C ATOM 551 OH TYR B 16 -3.022 4.074 -23.125 1.00 0.00 O ATOM 0 H TYR B 16 -1.278 2.946 -15.554 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.449 1.093 -17.549 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.710 1.497 -17.545 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.531 3.178 -17.083 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.299 0.829 -19.993 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.586 4.919 -18.671 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.664 1.562 -22.343 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.948 5.659 -21.016 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.130 5.048 -23.143 1.00 0.00 H new ATOM 561 N LEU B 17 0.539 4.204 -18.043 1.00 0.00 N ATOM 562 CA LEU B 17 1.405 5.076 -18.847 1.00 0.00 C ATOM 563 C LEU B 17 2.895 4.754 -18.673 1.00 0.00 C ATOM 564 O LEU B 17 3.622 4.674 -19.664 1.00 0.00 O ATOM 565 CB LEU B 17 1.145 6.547 -18.471 1.00 0.00 C ATOM 566 CG LEU B 17 -0.141 7.156 -19.063 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.405 8.519 -18.421 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.049 7.353 -20.578 1.00 0.00 C ATOM 0 H LEU B 17 0.110 4.687 -17.254 1.00 0.00 H new ATOM 0 HA LEU B 17 1.159 4.901 -19.894 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.099 6.625 -17.385 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.996 7.145 -18.798 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.950 6.456 -18.855 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.315 8.949 -18.840 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.524 8.397 -17.344 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.436 9.184 -18.620 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.980 7.784 -20.946 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.778 8.025 -20.808 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.120 6.390 -21.060 1.00 0.00 H new ATOM 580 N VAL B 18 3.354 4.544 -17.434 1.00 0.00 N ATOM 581 CA VAL B 18 4.769 4.246 -17.140 1.00 0.00 C ATOM 582 C VAL B 18 5.158 2.821 -17.551 1.00 0.00 C ATOM 583 O VAL B 18 6.295 2.575 -17.957 1.00 0.00 O ATOM 584 CB VAL B 18 5.062 4.533 -15.658 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.453 3.501 -14.714 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.553 4.598 -15.347 1.00 0.00 C ATOM 0 H VAL B 18 2.760 4.575 -16.605 1.00 0.00 H new ATOM 0 HA VAL B 18 5.395 4.903 -17.744 1.00 0.00 H new ATOM 0 HB VAL B 18 4.601 5.507 -15.491 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.697 3.762 -13.684 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.370 3.488 -14.839 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.856 2.515 -14.944 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.695 4.803 -14.286 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.019 3.645 -15.598 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.013 5.392 -15.935 1.00 0.00 H new ATOM 596 N CYS B 19 4.196 1.893 -17.523 1.00 0.00 N ATOM 597 CA CYS B 19 4.348 0.538 -18.054 1.00 0.00 C ATOM 598 C CYS B 19 4.284 0.496 -19.591 1.00 0.00 C ATOM 599 O CYS B 19 4.944 -0.331 -20.227 1.00 0.00 O ATOM 600 CB CYS B 19 3.248 -0.327 -17.436 1.00 0.00 C ATOM 601 SG CYS B 19 3.386 -2.099 -17.761 1.00 0.00 S ATOM 0 H CYS B 19 3.274 2.067 -17.123 1.00 0.00 H new ATOM 0 HA CYS B 19 5.335 0.158 -17.789 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.249 -0.171 -16.357 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.284 0.020 -17.808 1.00 0.00 H new ATOM 606 N GLY B 20 3.470 1.370 -20.192 1.00 0.00 N ATOM 607 CA GLY B 20 3.078 1.270 -21.599 1.00 0.00 C ATOM 608 C GLY B 20 2.228 0.022 -21.854 1.00 0.00 C ATOM 609 O GLY B 20 2.415 -0.657 -22.861 1.00 0.00 O ATOM 0 H GLY B 20 3.063 2.172 -19.711 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.517 2.159 -21.886 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.969 1.239 -22.226 1.00 0.00 H new