USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 137:sc= 0.0227 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -166:sc= 0.48 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0961 K(o=-0.096,f=-2.9!) USER MOD Single : A 22 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-2.8!) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0274 (180deg=-0.235) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.0308 (180deg=-0.269) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.119 K(o=-0.12,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.836 -4.049 -7.846 1.00 0.00 N ATOM 2 CA GLY A 1 14.671 -4.862 -7.424 1.00 0.00 C ATOM 3 C GLY A 1 14.165 -4.452 -6.060 1.00 0.00 C ATOM 4 O GLY A 1 14.945 -4.047 -5.197 1.00 0.00 O ATOM 0 H1 GLY A 1 16.554 -4.667 -8.274 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.530 -3.340 -8.542 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.242 -3.569 -7.018 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.870 -4.756 -8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.950 -5.916 -7.407 1.00 0.00 H new ATOM 10 N THR A 2 12.862 -4.554 -5.857 1.00 0.00 N ATOM 11 CA THR A 2 12.250 -4.147 -4.605 1.00 0.00 C ATOM 12 C THR A 2 11.596 -5.327 -3.886 1.00 0.00 C ATOM 13 O THR A 2 10.501 -5.758 -4.252 1.00 0.00 O ATOM 14 CB THR A 2 11.197 -3.045 -4.849 1.00 0.00 C ATOM 15 OG1 THR A 2 10.478 -3.304 -6.066 1.00 0.00 O ATOM 16 CG2 THR A 2 11.845 -1.671 -4.921 1.00 0.00 C ATOM 0 H THR A 2 12.205 -4.917 -6.548 1.00 0.00 H new ATOM 0 HA THR A 2 13.045 -3.756 -3.970 1.00 0.00 H new ATOM 0 HB THR A 2 10.503 -3.056 -4.009 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.974 -2.504 -6.325 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.078 -0.916 -5.094 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.357 -1.460 -3.982 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.565 -1.651 -5.739 1.00 0.00 H new ATOM 24 N TYR A 3 12.288 -5.866 -2.880 1.00 0.00 N ATOM 25 CA TYR A 3 11.707 -6.895 -2.011 1.00 0.00 C ATOM 26 C TYR A 3 10.445 -6.357 -1.340 1.00 0.00 C ATOM 27 O TYR A 3 9.460 -7.078 -1.172 1.00 0.00 O ATOM 28 CB TYR A 3 12.724 -7.367 -0.955 1.00 0.00 C ATOM 29 CG TYR A 3 12.173 -8.389 0.023 1.00 0.00 C ATOM 30 CD1 TYR A 3 12.057 -9.729 -0.330 1.00 0.00 C ATOM 31 CD2 TYR A 3 11.770 -8.013 1.303 1.00 0.00 C ATOM 32 CE1 TYR A 3 11.555 -10.661 0.559 1.00 0.00 C ATOM 33 CE2 TYR A 3 11.271 -8.941 2.196 1.00 0.00 C ATOM 34 CZ TYR A 3 11.164 -10.263 1.820 1.00 0.00 C ATOM 35 OH TYR A 3 10.668 -11.191 2.711 1.00 0.00 O ATOM 0 H TYR A 3 13.247 -5.609 -2.647 1.00 0.00 H new ATOM 0 HA TYR A 3 11.442 -7.756 -2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.587 -7.796 -1.464 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.080 -6.501 -0.397 1.00 0.00 H new ATOM 0 HD1 TYR A 3 12.364 -10.047 -1.315 1.00 0.00 H new ATOM 0 HD2 TYR A 3 11.849 -6.978 1.602 1.00 0.00 H new ATOM 0 HE1 TYR A 3 11.469 -11.697 0.267 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.966 -8.632 3.185 1.00 0.00 H new ATOM 0 HH TYR A 3 10.440 -10.746 3.554 1.00 0.00 H new ATOM 45 N CYS A 4 10.484 -5.088 -0.967 1.00 0.00 N ATOM 46 CA CYS A 4 9.304 -4.398 -0.482 1.00 0.00 C ATOM 47 C CYS A 4 8.693 -3.593 -1.620 1.00 0.00 C ATOM 48 O CYS A 4 9.410 -3.039 -2.455 1.00 0.00 O ATOM 49 CB CYS A 4 9.648 -3.479 0.698 1.00 0.00 C ATOM 50 SG CYS A 4 10.355 -4.344 2.141 1.00 0.00 S ATOM 0 H CYS A 4 11.327 -4.514 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 4 8.584 -5.136 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.356 -2.722 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.745 -2.954 1.010 1.00 0.00 H new ATOM 55 N ILE A 5 7.372 -3.540 -1.652 1.00 0.00 N ATOM 56 CA ILE A 5 6.650 -2.852 -2.707 1.00 0.00 C ATOM 57 C ILE A 5 6.898 -1.356 -2.614 1.00 0.00 C ATOM 58 O ILE A 5 6.771 -0.755 -1.545 1.00 0.00 O ATOM 59 CB ILE A 5 5.130 -3.130 -2.630 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.835 -4.625 -2.784 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.394 -2.347 -3.701 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.383 -4.979 -2.535 1.00 0.00 C ATOM 0 H ILE A 5 6.772 -3.972 -0.949 1.00 0.00 H new ATOM 0 HA ILE A 5 7.017 -3.229 -3.662 1.00 0.00 H new ATOM 0 HB ILE A 5 4.781 -2.809 -1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.111 -4.941 -3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.462 -5.185 -2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.326 -2.554 -3.633 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.567 -1.281 -3.556 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.759 -2.643 -4.684 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.244 -6.053 -2.661 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.108 -4.694 -1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.751 -4.446 -3.245 1.00 0.00 H new ATOM 74 N GLU A 6 7.260 -0.774 -3.743 1.00 0.00 N ATOM 75 CA GLU A 6 7.616 0.627 -3.815 1.00 0.00 C ATOM 76 C GLU A 6 6.417 1.522 -3.522 1.00 0.00 C ATOM 77 O GLU A 6 5.263 1.168 -3.784 1.00 0.00 O ATOM 78 CB GLU A 6 8.230 0.956 -5.179 1.00 0.00 C ATOM 79 CG GLU A 6 7.456 0.423 -6.364 1.00 0.00 C ATOM 80 CD GLU A 6 7.744 -1.042 -6.659 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.723 -1.327 -7.383 1.00 0.00 O ATOM 82 OE2 GLU A 6 6.996 -1.917 -6.173 1.00 0.00 O ATOM 0 H GLU A 6 7.315 -1.263 -4.637 1.00 0.00 H new ATOM 0 HA GLU A 6 8.364 0.824 -3.047 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.313 2.039 -5.273 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.243 0.554 -5.213 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.389 0.546 -6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.697 1.018 -7.245 1.00 0.00 H new ATOM 89 N LEU A 7 6.720 2.680 -2.966 1.00 0.00 N ATOM 90 CA LEU A 7 5.720 3.608 -2.470 1.00 0.00 C ATOM 91 C LEU A 7 4.862 4.151 -3.611 1.00 0.00 C ATOM 92 O LEU A 7 5.370 4.758 -4.555 1.00 0.00 O ATOM 93 CB LEU A 7 6.439 4.744 -1.736 1.00 0.00 C ATOM 94 CG LEU A 7 5.694 5.391 -0.566 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.515 6.213 -1.051 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.231 4.333 0.419 1.00 0.00 C ATOM 0 H LEU A 7 7.679 3.007 -2.844 1.00 0.00 H new ATOM 0 HA LEU A 7 5.048 3.092 -1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.389 4.360 -1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.673 5.523 -2.462 1.00 0.00 H new ATOM 0 HG LEU A 7 6.387 6.063 -0.060 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.007 6.659 -0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.870 7.002 -1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.820 5.570 -1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.703 4.811 1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.562 3.635 -0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.095 3.792 0.805 1.00 0.00 H new ATOM 108 N GLY A 8 3.560 3.924 -3.515 1.00 0.00 N ATOM 109 CA GLY A 8 2.645 4.379 -4.543 1.00 0.00 C ATOM 110 C GLY A 8 1.994 3.233 -5.290 1.00 0.00 C ATOM 111 O GLY A 8 1.038 3.434 -6.040 1.00 0.00 O ATOM 0 H GLY A 8 3.119 3.430 -2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.871 4.998 -4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.183 5.010 -5.250 1.00 0.00 H new ATOM 115 N GLU A 9 2.508 2.030 -5.086 1.00 0.00 N ATOM 116 CA GLU A 9 1.984 0.852 -5.757 1.00 0.00 C ATOM 117 C GLU A 9 0.829 0.226 -4.988 1.00 0.00 C ATOM 118 O GLU A 9 0.567 0.568 -3.834 1.00 0.00 O ATOM 119 CB GLU A 9 3.093 -0.176 -5.933 1.00 0.00 C ATOM 120 CG GLU A 9 4.059 0.157 -7.047 1.00 0.00 C ATOM 121 CD GLU A 9 3.431 0.009 -8.415 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.487 -1.104 -8.978 1.00 0.00 O ATOM 123 OE2 GLU A 9 2.873 0.998 -8.933 1.00 0.00 O ATOM 0 H GLU A 9 3.290 1.844 -4.459 1.00 0.00 H new ATOM 0 HA GLU A 9 1.607 1.167 -6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.647 -0.264 -4.998 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.645 -1.150 -6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.416 1.179 -6.922 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.930 -0.495 -6.977 1.00 0.00 H new ATOM 130 N ARG A 10 0.151 -0.696 -5.651 1.00 0.00 N ATOM 131 CA ARG A 10 -0.944 -1.444 -5.054 1.00 0.00 C ATOM 132 C ARG A 10 -0.407 -2.585 -4.213 1.00 0.00 C ATOM 133 O ARG A 10 0.554 -3.252 -4.599 1.00 0.00 O ATOM 134 CB ARG A 10 -1.857 -2.000 -6.149 1.00 0.00 C ATOM 135 CG ARG A 10 -2.943 -1.044 -6.601 1.00 0.00 C ATOM 136 CD ARG A 10 -4.184 -1.162 -5.728 1.00 0.00 C ATOM 137 NE ARG A 10 -4.850 -2.452 -5.910 1.00 0.00 N ATOM 138 CZ ARG A 10 -5.081 -3.329 -4.933 1.00 0.00 C ATOM 139 NH1 ARG A 10 -4.676 -3.079 -3.693 1.00 0.00 N ATOM 140 NH2 ARG A 10 -5.710 -4.465 -5.198 1.00 0.00 N ATOM 0 H ARG A 10 0.344 -0.948 -6.620 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.515 -0.771 -4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.247 -2.272 -7.011 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.323 -2.916 -5.786 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.567 -0.021 -6.566 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.205 -1.252 -7.638 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.906 -1.040 -4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.877 -0.357 -5.970 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.159 -2.697 -6.850 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.184 -2.211 -3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.857 -3.755 -2.951 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.017 -4.668 -6.149 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.887 -5.136 -4.451 1.00 0.00 H new ATOM 154 N CYS A 11 -1.021 -2.807 -3.065 1.00 0.00 N ATOM 155 CA CYS A 11 -0.616 -3.893 -2.197 1.00 0.00 C ATOM 156 C CYS A 11 -1.770 -4.847 -1.947 1.00 0.00 C ATOM 157 O CYS A 11 -2.927 -4.426 -1.863 1.00 0.00 O ATOM 158 CB CYS A 11 -0.090 -3.353 -0.866 1.00 0.00 C ATOM 159 SG CYS A 11 -1.231 -2.227 0.015 1.00 0.00 S ATOM 0 H CYS A 11 -1.800 -2.250 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 11 0.184 -4.438 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.140 -4.196 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.847 -2.827 -1.049 1.00 0.00 H new ATOM 164 N PRO A 12 -1.478 -6.157 -1.883 1.00 0.00 N ATOM 165 CA PRO A 12 -2.448 -7.147 -1.426 1.00 0.00 C ATOM 166 C PRO A 12 -2.840 -6.868 0.015 1.00 0.00 C ATOM 167 O PRO A 12 -2.004 -6.427 0.807 1.00 0.00 O ATOM 168 CB PRO A 12 -1.694 -8.480 -1.519 1.00 0.00 C ATOM 169 CG PRO A 12 -0.549 -8.222 -2.439 1.00 0.00 C ATOM 170 CD PRO A 12 -0.194 -6.773 -2.260 1.00 0.00 C ATOM 0 HA PRO A 12 -3.366 -7.140 -2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.345 -8.804 -0.538 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.338 -9.270 -1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.298 -8.864 -2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.824 -8.432 -3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.561 -6.636 -1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.207 -6.340 -3.177 1.00 0.00 H new ATOM 178 N ASN A 13 -4.103 -7.121 0.339 1.00 0.00 N ATOM 179 CA ASN A 13 -4.631 -6.863 1.672 1.00 0.00 C ATOM 180 C ASN A 13 -3.716 -7.455 2.735 1.00 0.00 C ATOM 181 O ASN A 13 -3.430 -8.650 2.717 1.00 0.00 O ATOM 182 CB ASN A 13 -6.034 -7.461 1.816 1.00 0.00 C ATOM 183 CG ASN A 13 -7.065 -6.782 0.934 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.753 -6.292 -0.149 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.306 -6.748 1.395 1.00 0.00 N ATOM 0 H ASN A 13 -4.786 -7.509 -0.312 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.685 -5.783 1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.997 -8.522 1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.349 -7.386 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.042 -6.304 0.846 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.526 -7.166 2.299 1.00 0.00 H new ATOM 192 N PRO A 14 -3.247 -6.614 3.676 1.00 0.00 N ATOM 193 CA PRO A 14 -2.259 -7.002 4.692 1.00 0.00 C ATOM 194 C PRO A 14 -2.647 -8.256 5.472 1.00 0.00 C ATOM 195 O PRO A 14 -1.785 -8.925 6.041 1.00 0.00 O ATOM 196 CB PRO A 14 -2.182 -5.784 5.624 1.00 0.00 C ATOM 197 CG PRO A 14 -3.342 -4.922 5.262 1.00 0.00 C ATOM 198 CD PRO A 14 -3.631 -5.202 3.817 1.00 0.00 C ATOM 0 HA PRO A 14 -1.306 -7.259 4.229 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.232 -6.088 6.670 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.241 -5.249 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.207 -5.151 5.884 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.108 -3.869 5.416 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.682 -5.043 3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.052 -4.557 3.156 1.00 0.00 H new ATOM 206 N ARG A 15 -3.938 -8.580 5.488 1.00 0.00 N ATOM 207 CA ARG A 15 -4.413 -9.803 6.126 1.00 0.00 C ATOM 208 C ARG A 15 -3.784 -11.054 5.503 1.00 0.00 C ATOM 209 O ARG A 15 -3.728 -12.108 6.136 1.00 0.00 O ATOM 210 CB ARG A 15 -5.953 -9.882 6.089 1.00 0.00 C ATOM 211 CG ARG A 15 -6.603 -9.734 4.710 1.00 0.00 C ATOM 212 CD ARG A 15 -6.431 -10.970 3.829 1.00 0.00 C ATOM 213 NE ARG A 15 -7.025 -12.170 4.420 1.00 0.00 N ATOM 214 CZ ARG A 15 -7.157 -13.335 3.777 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.780 -13.453 2.506 1.00 0.00 N ATOM 216 NH2 ARG A 15 -7.681 -14.379 4.405 1.00 0.00 N ATOM 0 H ARG A 15 -4.673 -8.012 5.066 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.098 -9.768 7.169 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.257 -10.840 6.511 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.352 -9.105 6.741 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.666 -9.531 4.836 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.172 -8.871 4.203 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.887 -10.785 2.857 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.369 -11.143 3.655 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.359 -12.114 5.382 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.387 -12.651 2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.885 -14.346 2.024 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.982 -14.292 5.376 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.783 -15.269 3.917 1.00 0.00 H new ATOM 230 N GLU A 16 -3.306 -10.935 4.270 1.00 0.00 N ATOM 231 CA GLU A 16 -2.700 -12.065 3.572 1.00 0.00 C ATOM 232 C GLU A 16 -1.238 -11.784 3.235 1.00 0.00 C ATOM 233 O GLU A 16 -0.649 -12.439 2.369 1.00 0.00 O ATOM 234 CB GLU A 16 -3.497 -12.405 2.303 1.00 0.00 C ATOM 235 CG GLU A 16 -3.632 -11.256 1.320 1.00 0.00 C ATOM 236 CD GLU A 16 -4.638 -11.535 0.227 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.813 -11.807 0.556 1.00 0.00 O ATOM 238 OE2 GLU A 16 -4.269 -11.466 -0.963 1.00 0.00 O ATOM 0 H GLU A 16 -3.326 -10.068 3.732 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.728 -12.928 4.238 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.015 -13.243 1.800 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.494 -12.738 2.593 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.928 -10.356 1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.660 -11.053 0.870 1.00 0.00 H new ATOM 245 N GLY A 17 -0.651 -10.819 3.931 1.00 0.00 N ATOM 246 CA GLY A 17 0.746 -10.503 3.723 1.00 0.00 C ATOM 247 C GLY A 17 0.955 -9.333 2.779 1.00 0.00 C ATOM 248 O GLY A 17 0.701 -9.442 1.578 1.00 0.00 O ATOM 0 H GLY A 17 -1.119 -10.250 4.636 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.208 -10.275 4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.256 -11.380 3.324 1.00 0.00 H new ATOM 252 N ASP A 18 1.414 -8.212 3.317 1.00 0.00 N ATOM 253 CA ASP A 18 1.734 -7.049 2.505 1.00 0.00 C ATOM 254 C ASP A 18 3.233 -6.790 2.553 1.00 0.00 C ATOM 255 O ASP A 18 3.844 -6.826 3.621 1.00 0.00 O ATOM 256 CB ASP A 18 0.973 -5.808 2.990 1.00 0.00 C ATOM 257 CG ASP A 18 1.469 -5.291 4.329 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.180 -5.925 5.367 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.154 -4.246 4.357 1.00 0.00 O ATOM 0 H ASP A 18 1.573 -8.084 4.316 1.00 0.00 H new ATOM 0 HA ASP A 18 1.429 -7.252 1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.066 -5.018 2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.087 -6.047 3.070 1.00 0.00 H new ATOM 264 N TRP A 19 3.827 -6.551 1.398 1.00 0.00 N ATOM 265 CA TRP A 19 5.261 -6.305 1.318 1.00 0.00 C ATOM 266 C TRP A 19 5.512 -4.808 1.184 1.00 0.00 C ATOM 267 O TRP A 19 6.559 -4.379 0.728 1.00 0.00 O ATOM 268 CB TRP A 19 5.864 -7.051 0.119 1.00 0.00 C ATOM 269 CG TRP A 19 5.032 -8.213 -0.355 1.00 0.00 C ATOM 270 CD1 TRP A 19 4.445 -8.348 -1.581 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.678 -9.390 0.389 1.00 0.00 C ATOM 272 NE1 TRP A 19 3.754 -9.530 -1.647 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.882 -10.190 -0.453 1.00 0.00 C ATOM 274 CE3 TRP A 19 4.959 -9.842 1.679 1.00 0.00 C ATOM 275 CZ2 TRP A 19 3.364 -11.416 -0.044 1.00 0.00 C ATOM 276 CZ3 TRP A 19 4.442 -11.061 2.085 1.00 0.00 C ATOM 277 CH2 TRP A 19 3.653 -11.834 1.225 1.00 0.00 C ATOM 0 H TRP A 19 3.342 -6.521 0.501 1.00 0.00 H new ATOM 0 HA TRP A 19 5.738 -6.671 2.227 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.995 -6.350 -0.705 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.856 -7.413 0.390 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.515 -7.628 -2.383 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.229 -9.864 -2.455 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.568 -9.252 2.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.756 -12.015 -0.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 4.651 -11.421 3.082 1.00 0.00 H new ATOM 0 HH2 TRP A 19 3.265 -12.780 1.571 1.00 0.00 H new ATOM 288 N CYS A 20 4.533 -4.033 1.620 1.00 0.00 N ATOM 289 CA CYS A 20 4.516 -2.570 1.500 1.00 0.00 C ATOM 290 C CYS A 20 5.695 -1.853 2.140 1.00 0.00 C ATOM 291 O CYS A 20 5.899 -0.676 1.841 1.00 0.00 O ATOM 292 CB CYS A 20 3.237 -1.988 2.076 1.00 0.00 C ATOM 293 SG CYS A 20 1.907 -1.789 0.862 1.00 0.00 S ATOM 0 H CYS A 20 3.703 -4.406 2.080 1.00 0.00 H new ATOM 0 HA CYS A 20 4.584 -2.397 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.887 -2.634 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.459 -1.017 2.519 1.00 0.00 H new ATOM 298 N CYS A 21 6.548 -2.590 2.847 1.00 0.00 N ATOM 299 CA CYS A 21 7.206 -2.220 4.137 1.00 0.00 C ATOM 300 C CYS A 21 7.220 -0.721 4.537 1.00 0.00 C ATOM 301 O CYS A 21 8.155 -0.247 5.183 1.00 0.00 O ATOM 302 CB CYS A 21 8.650 -2.713 4.072 1.00 0.00 C ATOM 303 SG CYS A 21 8.821 -4.429 3.475 1.00 0.00 S ATOM 0 H CYS A 21 6.827 -3.519 2.533 1.00 0.00 H new ATOM 0 HA CYS A 21 6.595 -2.690 4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.220 -2.053 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.094 -2.638 5.065 1.00 0.00 H new ATOM 308 N HIS A 22 6.190 0.004 4.138 1.00 0.00 N ATOM 309 CA HIS A 22 5.823 1.279 4.729 1.00 0.00 C ATOM 310 C HIS A 22 4.490 1.098 5.452 1.00 0.00 C ATOM 311 O HIS A 22 4.453 0.850 6.656 1.00 0.00 O ATOM 312 CB HIS A 22 5.681 2.378 3.671 1.00 0.00 C ATOM 313 CG HIS A 22 6.968 2.850 3.076 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.512 2.316 1.926 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.789 3.860 3.442 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.604 2.983 1.611 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.797 3.922 2.516 1.00 0.00 N ATOM 0 H HIS A 22 5.573 -0.283 3.378 1.00 0.00 H new ATOM 0 HA HIS A 22 6.610 1.587 5.418 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.041 2.010 2.869 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.171 3.230 4.120 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.672 4.499 4.304 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.235 2.792 0.755 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.571 4.587 2.525 1.00 0.00 H new ATOM 326 N LYS A 23 3.394 1.211 4.701 1.00 0.00 N ATOM 327 CA LYS A 23 2.076 0.855 5.199 1.00 0.00 C ATOM 328 C LYS A 23 1.158 0.468 4.044 1.00 0.00 C ATOM 329 O LYS A 23 1.030 1.217 3.076 1.00 0.00 O ATOM 330 CB LYS A 23 1.463 2.025 5.973 1.00 0.00 C ATOM 331 CG LYS A 23 0.130 1.690 6.632 1.00 0.00 C ATOM 332 CD LYS A 23 -0.433 2.868 7.414 1.00 0.00 C ATOM 333 CE LYS A 23 0.468 3.266 8.576 1.00 0.00 C ATOM 334 NZ LYS A 23 0.699 2.139 9.517 1.00 0.00 N ATOM 0 H LYS A 23 3.400 1.550 3.739 1.00 0.00 H new ATOM 0 HA LYS A 23 2.184 0.003 5.870 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.166 2.350 6.740 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.322 2.865 5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.586 1.387 5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.260 0.840 7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.559 3.720 6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.422 2.611 7.794 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.425 3.616 8.189 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.018 4.100 9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.125 2.501 10.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.207 1.679 9.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.341 1.448 9.080 1.00 0.00 H new ATOM 348 N CYS A 24 0.542 -0.703 4.135 1.00 0.00 N ATOM 349 CA CYS A 24 -0.484 -1.097 3.178 1.00 0.00 C ATOM 350 C CYS A 24 -1.815 -0.588 3.688 1.00 0.00 C ATOM 351 O CYS A 24 -2.513 -1.258 4.455 1.00 0.00 O ATOM 352 CB CYS A 24 -0.517 -2.619 2.988 1.00 0.00 C ATOM 353 SG CYS A 24 -1.709 -3.212 1.732 1.00 0.00 S ATOM 0 H CYS A 24 0.734 -1.395 4.859 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.263 -0.665 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.481 -2.958 2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.756 -3.085 3.944 1.00 0.00 H new ATOM 358 N VAL A 25 -2.141 0.619 3.283 1.00 0.00 N ATOM 359 CA VAL A 25 -3.249 1.342 3.850 1.00 0.00 C ATOM 360 C VAL A 25 -4.385 1.433 2.836 1.00 0.00 C ATOM 361 O VAL A 25 -4.145 1.595 1.635 1.00 0.00 O ATOM 362 CB VAL A 25 -2.772 2.745 4.299 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.466 3.633 3.111 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.760 3.406 5.236 1.00 0.00 C ATOM 0 H VAL A 25 -1.643 1.124 2.550 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.628 0.814 4.725 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.845 2.602 4.855 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.134 4.610 3.463 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.680 3.178 2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.364 3.752 2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.386 4.388 5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.720 3.518 4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.887 2.789 6.125 1.00 0.00 H new ATOM 374 N PRO A 26 -5.634 1.262 3.288 1.00 0.00 N ATOM 375 CA PRO A 26 -6.795 1.363 2.414 1.00 0.00 C ATOM 376 C PRO A 26 -6.981 2.776 1.880 1.00 0.00 C ATOM 377 O PRO A 26 -7.179 3.727 2.637 1.00 0.00 O ATOM 378 CB PRO A 26 -7.968 0.962 3.312 1.00 0.00 C ATOM 379 CG PRO A 26 -7.490 1.180 4.701 1.00 0.00 C ATOM 380 CD PRO A 26 -6.007 0.940 4.677 1.00 0.00 C ATOM 0 HA PRO A 26 -6.698 0.732 1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.850 1.566 3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.249 -0.079 3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.715 2.193 5.036 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.983 0.498 5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.485 1.576 5.392 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.762 -0.091 4.930 1.00 0.00 H new ATOM 388 N GLU A 27 -6.920 2.890 0.568 1.00 0.00 N ATOM 389 CA GLU A 27 -7.066 4.159 -0.120 1.00 0.00 C ATOM 390 C GLU A 27 -8.352 4.138 -0.931 1.00 0.00 C ATOM 391 O GLU A 27 -8.325 3.941 -2.147 1.00 0.00 O ATOM 392 CB GLU A 27 -5.877 4.391 -1.053 1.00 0.00 C ATOM 393 CG GLU A 27 -4.545 4.549 -0.348 1.00 0.00 C ATOM 394 CD GLU A 27 -4.369 5.912 0.283 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.953 6.167 1.355 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.632 6.739 -0.297 1.00 0.00 O ATOM 0 H GLU A 27 -6.766 2.098 -0.056 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.102 4.965 0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.809 3.554 -1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.067 5.285 -1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.455 3.783 0.423 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.740 4.379 -1.062 1.00 0.00 H new ATOM 403 N GLY A 28 -9.476 4.311 -0.262 1.00 0.00 N ATOM 404 CA GLY A 28 -10.744 4.223 -0.947 1.00 0.00 C ATOM 405 C GLY A 28 -11.212 2.789 -1.069 1.00 0.00 C ATOM 406 O GLY A 28 -11.567 2.160 -0.071 1.00 0.00 O ATOM 0 H GLY A 28 -9.535 4.510 0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.491 4.806 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.653 4.663 -1.940 1.00 0.00 H new ATOM 410 N LYS A 29 -11.204 2.264 -2.288 1.00 0.00 N ATOM 411 CA LYS A 29 -11.724 0.925 -2.548 1.00 0.00 C ATOM 412 C LYS A 29 -10.610 -0.119 -2.637 1.00 0.00 C ATOM 413 O LYS A 29 -10.885 -1.312 -2.762 1.00 0.00 O ATOM 414 CB LYS A 29 -12.536 0.916 -3.845 1.00 0.00 C ATOM 415 CG LYS A 29 -11.768 1.437 -5.049 1.00 0.00 C ATOM 416 CD LYS A 29 -12.552 1.266 -6.337 1.00 0.00 C ATOM 417 CE LYS A 29 -13.726 2.229 -6.422 1.00 0.00 C ATOM 418 NZ LYS A 29 -13.280 3.645 -6.512 1.00 0.00 N ATOM 0 H LYS A 29 -10.844 2.744 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.365 0.661 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.867 -0.102 -4.049 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.432 1.521 -3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.536 2.492 -4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.818 0.909 -5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.890 1.426 -7.188 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.918 0.242 -6.405 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.333 1.984 -7.293 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.362 2.104 -5.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.070 4.238 -6.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.965 3.970 -5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.492 3.719 -7.187 1.00 0.00 H new ATOM 432 N ARG A 30 -9.362 0.323 -2.589 1.00 0.00 N ATOM 433 CA ARG A 30 -8.225 -0.582 -2.725 1.00 0.00 C ATOM 434 C ARG A 30 -7.152 -0.250 -1.698 1.00 0.00 C ATOM 435 O ARG A 30 -7.303 0.683 -0.916 1.00 0.00 O ATOM 436 CB ARG A 30 -7.651 -0.477 -4.137 1.00 0.00 C ATOM 437 CG ARG A 30 -8.633 -0.890 -5.217 1.00 0.00 C ATOM 438 CD ARG A 30 -8.192 -0.425 -6.602 1.00 0.00 C ATOM 439 NE ARG A 30 -9.185 -0.755 -7.624 1.00 0.00 N ATOM 440 CZ ARG A 30 -9.155 -0.289 -8.872 1.00 0.00 C ATOM 441 NH1 ARG A 30 -8.160 0.494 -9.274 1.00 0.00 N ATOM 442 NH2 ARG A 30 -10.120 -0.613 -9.723 1.00 0.00 N ATOM 0 H ARG A 30 -9.109 1.302 -2.457 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.565 -1.603 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.334 0.550 -4.317 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.761 -1.102 -4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.738 -1.975 -5.216 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.615 -0.475 -4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.027 0.652 -6.589 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.240 -0.890 -6.856 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.948 -1.381 -7.365 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.412 0.742 -8.626 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.144 0.847 -10.231 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.884 -1.218 -9.422 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.098 -0.257 -10.679 1.00 0.00 H new ATOM 456 N PHE A 31 -6.081 -1.029 -1.700 1.00 0.00 N ATOM 457 CA PHE A 31 -4.959 -0.803 -0.793 1.00 0.00 C ATOM 458 C PHE A 31 -3.723 -0.369 -1.565 1.00 0.00 C ATOM 459 O PHE A 31 -3.467 -0.854 -2.673 1.00 0.00 O ATOM 460 CB PHE A 31 -4.635 -2.069 0.003 1.00 0.00 C ATOM 461 CG PHE A 31 -5.671 -2.443 1.026 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.828 -3.105 0.657 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.477 -2.139 2.363 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.775 -3.454 1.600 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.420 -2.485 3.312 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.570 -3.145 2.928 1.00 0.00 C ATOM 0 H PHE A 31 -5.962 -1.828 -2.322 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.250 -0.012 -0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.513 -2.899 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.678 -1.932 0.507 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.993 -3.352 -0.381 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.577 -1.625 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.675 -3.968 1.297 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.258 -2.240 4.351 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.308 -3.419 3.667 1.00 0.00 H new ATOM 476 N TYR A 32 -2.957 0.536 -0.978 1.00 0.00 N ATOM 477 CA TYR A 32 -1.740 1.040 -1.599 1.00 0.00 C ATOM 478 C TYR A 32 -0.638 1.162 -0.563 1.00 0.00 C ATOM 479 O TYR A 32 -0.907 1.379 0.621 1.00 0.00 O ATOM 480 CB TYR A 32 -1.969 2.416 -2.228 1.00 0.00 C ATOM 481 CG TYR A 32 -2.760 2.418 -3.514 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.141 2.310 -3.503 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.123 2.564 -4.739 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.869 2.342 -4.672 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.841 2.592 -5.914 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.215 2.484 -5.876 1.00 0.00 C ATOM 487 OH TYR A 32 -4.935 2.516 -7.044 1.00 0.00 O ATOM 0 H TYR A 32 -3.158 0.941 -0.064 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.451 0.334 -2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.485 3.046 -1.503 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.999 2.876 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.656 2.199 -2.560 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.047 2.657 -4.771 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.945 2.256 -4.645 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.331 2.698 -6.860 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.324 2.622 -7.802 1.00 0.00 H new ATOM 497 N CYS A 33 0.598 1.030 -1.010 1.00 0.00 N ATOM 498 CA CYS A 33 1.739 1.249 -0.146 1.00 0.00 C ATOM 499 C CYS A 33 1.975 2.742 0.005 1.00 0.00 C ATOM 500 O CYS A 33 2.476 3.398 -0.909 1.00 0.00 O ATOM 501 CB CYS A 33 2.989 0.574 -0.714 1.00 0.00 C ATOM 502 SG CYS A 33 2.859 -1.238 -0.845 1.00 0.00 S ATOM 0 H CYS A 33 0.835 0.772 -1.968 1.00 0.00 H new ATOM 0 HA CYS A 33 1.532 0.810 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.194 0.985 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.842 0.822 -0.082 1.00 0.00 H new ATOM 507 N ARG A 34 1.585 3.274 1.150 1.00 0.00 N ATOM 508 CA ARG A 34 1.710 4.697 1.414 1.00 0.00 C ATOM 509 C ARG A 34 2.652 4.933 2.577 1.00 0.00 C ATOM 510 O ARG A 34 2.922 4.024 3.365 1.00 0.00 O ATOM 511 CB ARG A 34 0.348 5.311 1.736 1.00 0.00 C ATOM 512 CG ARG A 34 -0.664 5.232 0.607 1.00 0.00 C ATOM 513 CD ARG A 34 -0.189 5.970 -0.637 1.00 0.00 C ATOM 514 NE ARG A 34 -1.246 6.080 -1.648 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.019 6.330 -2.936 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.220 6.552 -3.363 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.032 6.388 -3.791 1.00 0.00 N ATOM 0 H ARG A 34 1.177 2.738 1.916 1.00 0.00 H new ATOM 0 HA ARG A 34 2.110 5.172 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.064 4.809 2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.491 6.357 2.006 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.850 4.187 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.612 5.655 0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.152 6.967 -0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.668 5.448 -1.063 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.213 5.958 -1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.998 6.531 -2.704 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.393 6.743 -4.350 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.986 6.241 -3.462 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.857 6.580 -4.777 1.00 0.00 H new ATOM 531 N ASP A 35 3.149 6.149 2.679 1.00 0.00 N ATOM 532 CA ASP A 35 4.044 6.512 3.760 1.00 0.00 C ATOM 533 C ASP A 35 3.275 7.270 4.826 1.00 0.00 C ATOM 534 O ASP A 35 3.173 8.496 4.791 1.00 0.00 O ATOM 535 CB ASP A 35 5.206 7.356 3.238 1.00 0.00 C ATOM 536 CG ASP A 35 6.177 7.751 4.335 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.007 6.910 4.730 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.115 8.904 4.808 1.00 0.00 O ATOM 0 H ASP A 35 2.948 6.905 2.024 1.00 0.00 H new ATOM 0 HA ASP A 35 4.457 5.603 4.197 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.740 6.797 2.469 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.813 8.255 2.764 1.00 0.00 H new ATOM 543 N GLN A 36 2.706 6.529 5.756 1.00 0.00 N ATOM 544 CA GLN A 36 1.951 7.121 6.839 1.00 0.00 C ATOM 545 C GLN A 36 2.699 6.938 8.146 1.00 0.00 C ATOM 546 O GLN A 36 3.124 7.951 8.736 1.00 0.00 O ATOM 547 CB GLN A 36 0.551 6.504 6.931 1.00 0.00 C ATOM 548 CG GLN A 36 -0.302 6.732 5.689 1.00 0.00 C ATOM 549 CD GLN A 36 -0.539 8.203 5.395 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.581 9.036 6.303 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.704 8.530 4.124 1.00 0.00 N ATOM 552 OXT GLN A 36 2.896 5.776 8.557 1.00 0.00 O ATOM 0 H GLN A 36 2.754 5.510 5.782 1.00 0.00 H new ATOM 0 HA GLN A 36 1.835 8.187 6.641 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.647 5.432 7.103 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.036 6.921 7.796 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.185 6.269 4.830 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.263 6.233 5.818 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.662 7.810 3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.873 9.502 3.865 1.00 0.00 H new TER 561 GLN A 36