USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=5 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+ 161:sc= 1.25 (180deg=1.02) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.238 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0886 K(o=-0.089,f=-2.6!) USER MOD Single : A 22 HIS : no HD1:sc= -1.77! C(o=-1.8!,f=-3.1!) USER MOD Single : A 23 LYS NZ :NH3+ -171:sc=-0.00324 (180deg=-0.0876) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -2.38 K(o=-2.4,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.719 -3.756 -8.314 1.00 0.00 N ATOM 2 CA GLY A 1 11.161 -3.825 -8.654 1.00 0.00 C ATOM 3 C GLY A 1 12.054 -3.524 -7.467 1.00 0.00 C ATOM 4 O GLY A 1 12.987 -2.726 -7.572 1.00 0.00 O ATOM 0 H1 GLY A 1 9.162 -3.647 -9.185 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.435 -4.630 -7.828 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.548 -2.942 -7.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.393 -4.819 -9.036 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.376 -3.117 -9.455 1.00 0.00 H new ATOM 10 N THR A 2 11.767 -4.153 -6.332 1.00 0.00 N ATOM 11 CA THR A 2 12.571 -3.994 -5.131 1.00 0.00 C ATOM 12 C THR A 2 12.106 -4.990 -4.064 1.00 0.00 C ATOM 13 O THR A 2 11.126 -5.706 -4.283 1.00 0.00 O ATOM 14 CB THR A 2 12.530 -2.534 -4.598 1.00 0.00 C ATOM 15 OG1 THR A 2 13.256 -2.416 -3.367 1.00 0.00 O ATOM 16 CG2 THR A 2 11.101 -2.050 -4.397 1.00 0.00 C ATOM 0 H THR A 2 10.973 -4.784 -6.221 1.00 0.00 H new ATOM 0 HA THR A 2 13.610 -4.205 -5.382 1.00 0.00 H new ATOM 0 HB THR A 2 13.003 -1.906 -5.353 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.218 -1.489 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.113 -1.026 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.568 -2.084 -5.347 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.597 -2.693 -3.676 1.00 0.00 H new ATOM 24 N TYR A 3 12.818 -5.060 -2.938 1.00 0.00 N ATOM 25 CA TYR A 3 12.493 -6.015 -1.874 1.00 0.00 C ATOM 26 C TYR A 3 11.037 -5.880 -1.433 1.00 0.00 C ATOM 27 O TYR A 3 10.306 -6.867 -1.364 1.00 0.00 O ATOM 28 CB TYR A 3 13.418 -5.833 -0.663 1.00 0.00 C ATOM 29 CG TYR A 3 14.893 -5.912 -0.997 1.00 0.00 C ATOM 30 CD1 TYR A 3 15.544 -7.137 -1.062 1.00 0.00 C ATOM 31 CD2 TYR A 3 15.637 -4.762 -1.238 1.00 0.00 C ATOM 32 CE1 TYR A 3 16.892 -7.215 -1.356 1.00 0.00 C ATOM 33 CE2 TYR A 3 16.984 -4.832 -1.535 1.00 0.00 C ATOM 34 CZ TYR A 3 17.607 -6.060 -1.592 1.00 0.00 C ATOM 35 OH TYR A 3 18.950 -6.132 -1.883 1.00 0.00 O ATOM 0 H TYR A 3 13.624 -4.467 -2.738 1.00 0.00 H new ATOM 0 HA TYR A 3 12.643 -7.014 -2.284 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.211 -4.867 -0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.183 -6.596 0.079 1.00 0.00 H new ATOM 0 HD1 TYR A 3 14.987 -8.044 -0.880 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.153 -3.798 -1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.383 -8.176 -1.401 1.00 0.00 H new ATOM 0 HE2 TYR A 3 17.546 -3.929 -1.722 1.00 0.00 H new ATOM 0 HH TYR A 3 19.303 -5.229 -2.023 1.00 0.00 H new ATOM 45 N CYS A 4 10.621 -4.660 -1.144 1.00 0.00 N ATOM 46 CA CYS A 4 9.247 -4.399 -0.755 1.00 0.00 C ATOM 47 C CYS A 4 8.481 -3.830 -1.943 1.00 0.00 C ATOM 48 O CYS A 4 9.029 -3.697 -3.033 1.00 0.00 O ATOM 49 CB CYS A 4 9.198 -3.425 0.430 1.00 0.00 C ATOM 50 SG CYS A 4 10.058 -4.020 1.923 1.00 0.00 S ATOM 0 H CYS A 4 11.217 -3.833 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 4 8.782 -5.334 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.639 -2.476 0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.156 -3.226 0.680 1.00 0.00 H new ATOM 55 N ILE A 5 7.215 -3.522 -1.742 1.00 0.00 N ATOM 56 CA ILE A 5 6.428 -2.860 -2.763 1.00 0.00 C ATOM 57 C ILE A 5 6.746 -1.378 -2.732 1.00 0.00 C ATOM 58 O ILE A 5 6.608 -0.734 -1.692 1.00 0.00 O ATOM 59 CB ILE A 5 4.915 -3.078 -2.545 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.584 -4.574 -2.569 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.112 -2.341 -3.607 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.163 -4.884 -2.153 1.00 0.00 C ATOM 0 H ILE A 5 6.709 -3.720 -0.879 1.00 0.00 H new ATOM 0 HA ILE A 5 6.682 -3.285 -3.734 1.00 0.00 H new ATOM 0 HB ILE A 5 4.645 -2.677 -1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.752 -4.959 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.271 -5.101 -1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.048 -2.506 -3.438 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.327 -1.274 -3.551 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.385 -2.715 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.999 -5.961 -2.193 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.996 -4.529 -1.136 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.469 -4.386 -2.830 1.00 0.00 H new ATOM 74 N GLU A 6 7.199 -0.853 -3.859 1.00 0.00 N ATOM 75 CA GLU A 6 7.645 0.525 -3.935 1.00 0.00 C ATOM 76 C GLU A 6 6.513 1.490 -3.615 1.00 0.00 C ATOM 77 O GLU A 6 5.345 1.248 -3.929 1.00 0.00 O ATOM 78 CB GLU A 6 8.263 0.838 -5.300 1.00 0.00 C ATOM 79 CG GLU A 6 7.488 0.309 -6.482 1.00 0.00 C ATOM 80 CD GLU A 6 7.806 -1.141 -6.798 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.763 -1.390 -7.562 1.00 0.00 O ATOM 82 OE2 GLU A 6 7.107 -2.040 -6.287 1.00 0.00 O ATOM 0 H GLU A 6 7.267 -1.366 -4.738 1.00 0.00 H new ATOM 0 HA GLU A 6 8.421 0.658 -3.181 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.359 1.919 -5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.271 0.425 -5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.421 0.406 -6.283 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.706 0.922 -7.356 1.00 0.00 H new ATOM 89 N LEU A 7 6.888 2.583 -2.974 1.00 0.00 N ATOM 90 CA LEU A 7 5.941 3.532 -2.430 1.00 0.00 C ATOM 91 C LEU A 7 5.154 4.210 -3.543 1.00 0.00 C ATOM 92 O LEU A 7 5.727 4.790 -4.464 1.00 0.00 O ATOM 93 CB LEU A 7 6.703 4.557 -1.584 1.00 0.00 C ATOM 94 CG LEU A 7 5.940 5.176 -0.410 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.902 6.169 -0.893 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.286 4.089 0.427 1.00 0.00 C ATOM 0 H LEU A 7 7.864 2.836 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 7 5.220 3.011 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.600 4.077 -1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.033 5.363 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 7 6.656 5.715 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.377 6.592 -0.037 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.393 6.968 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.188 5.662 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.747 4.544 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.589 3.524 -0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.052 3.418 0.816 1.00 0.00 H new ATOM 108 N GLY A 8 3.839 4.121 -3.445 1.00 0.00 N ATOM 109 CA GLY A 8 2.972 4.677 -4.460 1.00 0.00 C ATOM 110 C GLY A 8 2.184 3.602 -5.175 1.00 0.00 C ATOM 111 O GLY A 8 1.137 3.874 -5.761 1.00 0.00 O ATOM 0 H GLY A 8 3.352 3.668 -2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.284 5.388 -4.001 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.569 5.232 -5.184 1.00 0.00 H new ATOM 115 N GLU A 9 2.682 2.372 -5.112 1.00 0.00 N ATOM 116 CA GLU A 9 2.054 1.250 -5.788 1.00 0.00 C ATOM 117 C GLU A 9 0.863 0.720 -5.012 1.00 0.00 C ATOM 118 O GLU A 9 0.581 1.160 -3.902 1.00 0.00 O ATOM 119 CB GLU A 9 3.062 0.123 -5.983 1.00 0.00 C ATOM 120 CG GLU A 9 4.095 0.411 -7.045 1.00 0.00 C ATOM 121 CD GLU A 9 3.473 0.655 -8.400 1.00 0.00 C ATOM 122 OE1 GLU A 9 2.591 -0.133 -8.805 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.849 1.646 -9.063 1.00 0.00 O ATOM 0 H GLU A 9 3.526 2.129 -4.594 1.00 0.00 H new ATOM 0 HA GLU A 9 1.703 1.610 -6.755 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.569 -0.067 -5.037 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.527 -0.789 -6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.679 1.284 -6.753 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.788 -0.428 -7.112 1.00 0.00 H new ATOM 130 N ARG A 10 0.163 -0.216 -5.623 1.00 0.00 N ATOM 131 CA ARG A 10 -0.912 -0.932 -4.963 1.00 0.00 C ATOM 132 C ARG A 10 -0.335 -2.043 -4.092 1.00 0.00 C ATOM 133 O ARG A 10 0.778 -2.513 -4.334 1.00 0.00 O ATOM 134 CB ARG A 10 -1.878 -1.519 -6.000 1.00 0.00 C ATOM 135 CG ARG A 10 -1.386 -2.792 -6.676 1.00 0.00 C ATOM 136 CD ARG A 10 -0.123 -2.567 -7.499 1.00 0.00 C ATOM 137 NE ARG A 10 0.458 -3.824 -7.956 1.00 0.00 N ATOM 138 CZ ARG A 10 1.725 -3.975 -8.337 1.00 0.00 C ATOM 139 NH1 ARG A 10 2.546 -2.930 -8.387 1.00 0.00 N ATOM 140 NH2 ARG A 10 2.167 -5.174 -8.686 1.00 0.00 N ATOM 0 H ARG A 10 0.323 -0.501 -6.589 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.464 -0.236 -4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.831 -1.727 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.069 -0.767 -6.766 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.191 -3.550 -5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.172 -3.183 -7.322 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.357 -1.941 -8.360 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.609 -2.025 -6.900 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.148 -4.644 -7.986 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.207 -2.002 -8.132 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.515 -3.056 -8.680 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.538 -5.976 -8.662 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.137 -5.295 -8.979 1.00 0.00 H new ATOM 154 N CYS A 11 -1.077 -2.452 -3.081 1.00 0.00 N ATOM 155 CA CYS A 11 -0.652 -3.552 -2.234 1.00 0.00 C ATOM 156 C CYS A 11 -1.819 -4.494 -1.954 1.00 0.00 C ATOM 157 O CYS A 11 -2.970 -4.059 -1.899 1.00 0.00 O ATOM 158 CB CYS A 11 -0.059 -3.024 -0.921 1.00 0.00 C ATOM 159 SG CYS A 11 -1.122 -1.848 -0.017 1.00 0.00 S ATOM 0 H CYS A 11 -1.975 -2.041 -2.826 1.00 0.00 H new ATOM 0 HA CYS A 11 0.122 -4.111 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.157 -3.871 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.892 -2.539 -1.138 1.00 0.00 H new ATOM 164 N PRO A 12 -1.547 -5.809 -1.831 1.00 0.00 N ATOM 165 CA PRO A 12 -2.553 -6.781 -1.402 1.00 0.00 C ATOM 166 C PRO A 12 -2.973 -6.526 0.039 1.00 0.00 C ATOM 167 O PRO A 12 -2.256 -5.855 0.783 1.00 0.00 O ATOM 168 CB PRO A 12 -1.838 -8.137 -1.508 1.00 0.00 C ATOM 169 CG PRO A 12 -0.629 -7.887 -2.343 1.00 0.00 C ATOM 170 CD PRO A 12 -0.253 -6.452 -2.111 1.00 0.00 C ATOM 0 HA PRO A 12 -3.459 -6.729 -2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.563 -8.514 -0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.484 -8.886 -1.967 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.185 -8.554 -2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.839 -8.070 -3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.439 -6.347 -1.275 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.233 -6.016 -2.984 1.00 0.00 H new ATOM 178 N ASN A 13 -4.125 -7.069 0.421 1.00 0.00 N ATOM 179 CA ASN A 13 -4.660 -6.898 1.768 1.00 0.00 C ATOM 180 C ASN A 13 -3.604 -7.218 2.817 1.00 0.00 C ATOM 181 O ASN A 13 -3.108 -8.342 2.878 1.00 0.00 O ATOM 182 CB ASN A 13 -5.865 -7.821 1.982 1.00 0.00 C ATOM 183 CG ASN A 13 -7.066 -7.460 1.128 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.929 -6.890 0.049 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.253 -7.825 1.588 1.00 0.00 N ATOM 0 H ASN A 13 -4.711 -7.637 -0.191 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.967 -5.857 1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.569 -8.847 1.763 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.154 -7.790 3.032 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.093 -7.634 1.041 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.328 -8.297 2.489 1.00 0.00 H new ATOM 192 N PRO A 14 -3.241 -6.228 3.655 1.00 0.00 N ATOM 193 CA PRO A 14 -2.225 -6.400 4.698 1.00 0.00 C ATOM 194 C PRO A 14 -2.565 -7.526 5.665 1.00 0.00 C ATOM 195 O PRO A 14 -1.681 -8.099 6.302 1.00 0.00 O ATOM 196 CB PRO A 14 -2.199 -5.050 5.428 1.00 0.00 C ATOM 197 CG PRO A 14 -3.434 -4.336 5.001 1.00 0.00 C ATOM 198 CD PRO A 14 -3.768 -4.854 3.632 1.00 0.00 C ATOM 0 HA PRO A 14 -1.261 -6.676 4.270 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.182 -5.190 6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.307 -4.481 5.166 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.251 -4.523 5.697 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.273 -3.258 4.980 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.842 -4.838 3.446 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.300 -4.256 2.850 1.00 0.00 H new ATOM 206 N ARG A 15 -3.848 -7.843 5.767 1.00 0.00 N ATOM 207 CA ARG A 15 -4.296 -8.955 6.587 1.00 0.00 C ATOM 208 C ARG A 15 -3.849 -10.290 6.002 1.00 0.00 C ATOM 209 O ARG A 15 -3.713 -11.276 6.725 1.00 0.00 O ATOM 210 CB ARG A 15 -5.813 -8.945 6.725 1.00 0.00 C ATOM 211 CG ARG A 15 -6.329 -7.893 7.693 1.00 0.00 C ATOM 212 CD ARG A 15 -7.800 -8.119 8.026 1.00 0.00 C ATOM 213 NE ARG A 15 -8.045 -9.498 8.449 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.091 -10.223 8.059 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.029 -9.683 7.287 1.00 0.00 N ATOM 216 NH2 ARG A 15 -9.206 -11.484 8.454 1.00 0.00 N ATOM 0 H ARG A 15 -4.598 -7.343 5.290 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.843 -8.836 7.571 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.258 -8.774 5.745 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.146 -9.928 7.059 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.739 -7.918 8.609 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.201 -6.902 7.258 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.105 -7.434 8.817 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.412 -7.890 7.153 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.372 -9.931 9.082 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.949 -8.710 6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.829 -10.242 6.990 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.493 -11.897 9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.007 -12.041 8.156 1.00 0.00 H new ATOM 230 N GLU A 16 -3.611 -10.316 4.697 1.00 0.00 N ATOM 231 CA GLU A 16 -3.237 -11.550 4.019 1.00 0.00 C ATOM 232 C GLU A 16 -1.724 -11.616 3.824 1.00 0.00 C ATOM 233 O GLU A 16 -1.200 -12.581 3.267 1.00 0.00 O ATOM 234 CB GLU A 16 -3.942 -11.658 2.661 1.00 0.00 C ATOM 235 CG GLU A 16 -5.438 -11.402 2.716 1.00 0.00 C ATOM 236 CD GLU A 16 -6.166 -12.293 3.701 1.00 0.00 C ATOM 237 OE1 GLU A 16 -6.404 -13.480 3.381 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.526 -11.807 4.792 1.00 0.00 O ATOM 0 H GLU A 16 -3.670 -9.499 4.089 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.550 -12.387 4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.488 -10.947 1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.770 -12.654 2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.611 -10.360 2.984 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.861 -11.550 1.722 1.00 0.00 H new ATOM 245 N GLY A 17 -1.028 -10.585 4.290 1.00 0.00 N ATOM 246 CA GLY A 17 0.413 -10.543 4.150 1.00 0.00 C ATOM 247 C GLY A 17 0.860 -9.574 3.075 1.00 0.00 C ATOM 248 O GLY A 17 0.887 -9.918 1.893 1.00 0.00 O ATOM 0 H GLY A 17 -1.437 -9.778 4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.860 -10.257 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.782 -11.541 3.912 1.00 0.00 H new ATOM 252 N ASP A 18 1.199 -8.356 3.475 1.00 0.00 N ATOM 253 CA ASP A 18 1.660 -7.343 2.536 1.00 0.00 C ATOM 254 C ASP A 18 3.178 -7.243 2.562 1.00 0.00 C ATOM 255 O ASP A 18 3.815 -7.493 3.588 1.00 0.00 O ATOM 256 CB ASP A 18 1.051 -5.973 2.857 1.00 0.00 C ATOM 257 CG ASP A 18 1.601 -5.375 4.138 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.054 -5.663 5.222 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.588 -4.614 4.062 1.00 0.00 O ATOM 0 H ASP A 18 1.163 -8.045 4.446 1.00 0.00 H new ATOM 0 HA ASP A 18 1.335 -7.644 1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.245 -5.291 2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.031 -6.072 2.942 1.00 0.00 H new ATOM 264 N TRP A 19 3.753 -6.903 1.419 1.00 0.00 N ATOM 265 CA TRP A 19 5.193 -6.705 1.300 1.00 0.00 C ATOM 266 C TRP A 19 5.481 -5.214 1.158 1.00 0.00 C ATOM 267 O TRP A 19 6.444 -4.807 0.522 1.00 0.00 O ATOM 268 CB TRP A 19 5.717 -7.457 0.073 1.00 0.00 C ATOM 269 CG TRP A 19 5.042 -8.780 -0.130 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.066 -9.847 0.719 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.236 -9.174 -1.249 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.323 -10.876 0.202 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.806 -10.492 -1.006 1.00 0.00 C ATOM 274 CE3 TRP A 19 3.834 -8.545 -2.434 1.00 0.00 C ATOM 275 CZ2 TRP A 19 2.995 -11.189 -1.897 1.00 0.00 C ATOM 276 CZ3 TRP A 19 3.031 -9.241 -3.319 1.00 0.00 C ATOM 277 CH2 TRP A 19 2.620 -10.549 -3.045 1.00 0.00 C ATOM 0 H TRP A 19 3.239 -6.757 0.550 1.00 0.00 H new ATOM 0 HA TRP A 19 5.693 -7.089 2.189 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.572 -6.841 -0.814 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.790 -7.615 0.180 1.00 0.00 H new ATOM 0 HD1 TRP A 19 5.593 -9.877 1.661 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.178 -11.783 0.646 1.00 0.00 H new ATOM 0 HE3 TRP A 19 4.146 -7.534 -2.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.674 -12.199 -1.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 2.716 -8.766 -4.237 1.00 0.00 H new ATOM 0 HH2 TRP A 19 1.992 -11.065 -3.756 1.00 0.00 H new ATOM 288 N CYS A 20 4.631 -4.414 1.775 1.00 0.00 N ATOM 289 CA CYS A 20 4.623 -2.960 1.606 1.00 0.00 C ATOM 290 C CYS A 20 5.795 -2.248 2.263 1.00 0.00 C ATOM 291 O CYS A 20 6.074 -1.110 1.902 1.00 0.00 O ATOM 292 CB CYS A 20 3.334 -2.360 2.150 1.00 0.00 C ATOM 293 SG CYS A 20 2.362 -1.486 0.894 1.00 0.00 S ATOM 0 H CYS A 20 3.915 -4.753 2.417 1.00 0.00 H new ATOM 0 HA CYS A 20 4.707 -2.804 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.726 -3.155 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.576 -1.669 2.958 1.00 0.00 H new ATOM 298 N CYS A 21 6.573 -2.981 3.050 1.00 0.00 N ATOM 299 CA CYS A 21 7.178 -2.561 4.354 1.00 0.00 C ATOM 300 C CYS A 21 7.301 -1.041 4.662 1.00 0.00 C ATOM 301 O CYS A 21 8.204 -0.623 5.389 1.00 0.00 O ATOM 302 CB CYS A 21 8.573 -3.182 4.461 1.00 0.00 C ATOM 303 SG CYS A 21 9.784 -2.520 3.264 1.00 0.00 S ATOM 0 H CYS A 21 6.826 -3.938 2.803 1.00 0.00 H new ATOM 0 HA CYS A 21 6.460 -2.917 5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.953 -3.022 5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.490 -4.259 4.318 1.00 0.00 H new ATOM 308 N HIS A 22 6.403 -0.231 4.125 1.00 0.00 N ATOM 309 CA HIS A 22 6.101 1.083 4.678 1.00 0.00 C ATOM 310 C HIS A 22 4.783 0.977 5.430 1.00 0.00 C ATOM 311 O HIS A 22 4.768 0.684 6.623 1.00 0.00 O ATOM 312 CB HIS A 22 5.996 2.172 3.603 1.00 0.00 C ATOM 313 CG HIS A 22 7.307 2.748 3.164 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.839 2.549 1.909 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.167 3.571 3.806 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.966 3.226 1.797 1.00 0.00 C ATOM 317 NE2 HIS A 22 9.188 3.853 2.935 1.00 0.00 N ATOM 0 H HIS A 22 5.862 -0.464 3.293 1.00 0.00 H new ATOM 0 HA HIS A 22 6.919 1.377 5.336 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.488 1.756 2.733 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.369 2.979 3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.068 3.938 4.817 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.599 3.261 0.922 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.990 4.451 3.135 1.00 0.00 H new ATOM 326 N LYS A 23 3.673 1.196 4.727 1.00 0.00 N ATOM 327 CA LYS A 23 2.362 0.899 5.274 1.00 0.00 C ATOM 328 C LYS A 23 1.355 0.661 4.150 1.00 0.00 C ATOM 329 O LYS A 23 1.191 1.500 3.263 1.00 0.00 O ATOM 330 CB LYS A 23 1.895 2.032 6.182 1.00 0.00 C ATOM 331 CG LYS A 23 0.759 1.638 7.115 1.00 0.00 C ATOM 332 CD LYS A 23 0.335 2.791 8.012 1.00 0.00 C ATOM 333 CE LYS A 23 1.449 3.215 8.963 1.00 0.00 C ATOM 334 NZ LYS A 23 1.772 2.159 9.955 1.00 0.00 N ATOM 0 H LYS A 23 3.661 1.577 3.781 1.00 0.00 H new ATOM 0 HA LYS A 23 2.433 -0.012 5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.739 2.380 6.778 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.573 2.871 5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.095 1.303 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.071 0.795 7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.042 3.641 7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.542 2.498 8.589 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.343 3.456 8.388 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.151 4.124 9.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.421 2.542 10.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.897 1.838 10.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.224 1.356 9.473 1.00 0.00 H new ATOM 348 N CYS A 24 0.702 -0.488 4.179 1.00 0.00 N ATOM 349 CA CYS A 24 -0.343 -0.800 3.212 1.00 0.00 C ATOM 350 C CYS A 24 -1.686 -0.344 3.760 1.00 0.00 C ATOM 351 O CYS A 24 -2.251 -0.972 4.660 1.00 0.00 O ATOM 352 CB CYS A 24 -0.367 -2.302 2.915 1.00 0.00 C ATOM 353 SG CYS A 24 -1.622 -2.821 1.695 1.00 0.00 S ATOM 0 H CYS A 24 0.876 -1.224 4.863 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.138 -0.275 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.617 -2.602 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.542 -2.840 3.847 1.00 0.00 H new ATOM 358 N VAL A 25 -2.183 0.761 3.235 1.00 0.00 N ATOM 359 CA VAL A 25 -3.390 1.369 3.759 1.00 0.00 C ATOM 360 C VAL A 25 -4.545 1.262 2.773 1.00 0.00 C ATOM 361 O VAL A 25 -4.338 1.222 1.558 1.00 0.00 O ATOM 362 CB VAL A 25 -3.164 2.847 4.125 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.260 2.955 5.335 1.00 0.00 C ATOM 364 CG2 VAL A 25 -2.584 3.619 2.951 1.00 0.00 C ATOM 0 H VAL A 25 -1.768 1.255 2.445 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.649 0.818 4.663 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.130 3.289 4.370 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.108 4.005 5.583 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.722 2.445 6.181 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.298 2.492 5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.435 4.660 3.238 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.628 3.181 2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.273 3.570 2.108 1.00 0.00 H new ATOM 374 N PRO A 26 -5.780 1.199 3.292 1.00 0.00 N ATOM 375 CA PRO A 26 -6.975 1.124 2.466 1.00 0.00 C ATOM 376 C PRO A 26 -7.332 2.470 1.858 1.00 0.00 C ATOM 377 O PRO A 26 -7.612 3.437 2.567 1.00 0.00 O ATOM 378 CB PRO A 26 -8.080 0.674 3.430 1.00 0.00 C ATOM 379 CG PRO A 26 -7.447 0.524 4.775 1.00 0.00 C ATOM 380 CD PRO A 26 -6.104 1.199 4.721 1.00 0.00 C ATOM 0 HA PRO A 26 -6.834 0.444 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.886 1.407 3.462 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.518 -0.269 3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.072 0.975 5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.336 -0.530 5.031 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.147 2.211 5.123 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.358 0.656 5.302 1.00 0.00 H new ATOM 388 N GLU A 27 -7.332 2.511 0.542 1.00 0.00 N ATOM 389 CA GLU A 27 -7.690 3.702 -0.196 1.00 0.00 C ATOM 390 C GLU A 27 -8.979 3.443 -0.959 1.00 0.00 C ATOM 391 O GLU A 27 -8.966 3.220 -2.170 1.00 0.00 O ATOM 392 CB GLU A 27 -6.571 4.074 -1.170 1.00 0.00 C ATOM 393 CG GLU A 27 -5.317 4.608 -0.504 1.00 0.00 C ATOM 394 CD GLU A 27 -5.551 5.921 0.211 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.649 6.960 -0.475 1.00 0.00 O ATOM 396 OE2 GLU A 27 -5.628 5.924 1.457 1.00 0.00 O ATOM 0 H GLU A 27 -7.083 1.716 -0.047 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.835 4.530 0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.310 3.194 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.946 4.824 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.947 3.871 0.209 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.540 4.742 -1.256 1.00 0.00 H new ATOM 403 N GLY A 28 -10.090 3.448 -0.242 1.00 0.00 N ATOM 404 CA GLY A 28 -11.365 3.175 -0.864 1.00 0.00 C ATOM 405 C GLY A 28 -11.572 1.693 -1.105 1.00 0.00 C ATOM 406 O GLY A 28 -11.708 0.914 -0.158 1.00 0.00 O ATOM 0 H GLY A 28 -10.131 3.636 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.166 3.555 -0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.428 3.709 -1.812 1.00 0.00 H new ATOM 410 N LYS A 29 -11.581 1.302 -2.371 1.00 0.00 N ATOM 411 CA LYS A 29 -11.843 -0.084 -2.749 1.00 0.00 C ATOM 412 C LYS A 29 -10.575 -0.934 -2.715 1.00 0.00 C ATOM 413 O LYS A 29 -10.639 -2.157 -2.569 1.00 0.00 O ATOM 414 CB LYS A 29 -12.462 -0.135 -4.148 1.00 0.00 C ATOM 415 CG LYS A 29 -11.659 0.618 -5.193 1.00 0.00 C ATOM 416 CD LYS A 29 -12.258 0.478 -6.580 1.00 0.00 C ATOM 417 CE LYS A 29 -13.624 1.142 -6.677 1.00 0.00 C ATOM 418 NZ LYS A 29 -14.190 1.042 -8.047 1.00 0.00 N ATOM 0 H LYS A 29 -11.409 1.926 -3.159 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.540 -0.498 -2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.559 -1.176 -4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.469 0.280 -4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.612 1.673 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.635 0.245 -5.201 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.585 0.923 -7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.349 -0.579 -6.831 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.306 0.675 -5.967 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.539 2.191 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.121 1.506 -8.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.551 1.510 -8.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.295 0.041 -8.307 1.00 0.00 H new ATOM 432 N ARG A 30 -9.425 -0.293 -2.844 1.00 0.00 N ATOM 433 CA ARG A 30 -8.170 -1.015 -2.938 1.00 0.00 C ATOM 434 C ARG A 30 -7.165 -0.500 -1.924 1.00 0.00 C ATOM 435 O ARG A 30 -7.373 0.534 -1.301 1.00 0.00 O ATOM 436 CB ARG A 30 -7.600 -0.883 -4.347 1.00 0.00 C ATOM 437 CG ARG A 30 -8.427 -1.592 -5.404 1.00 0.00 C ATOM 438 CD ARG A 30 -7.935 -1.283 -6.815 1.00 0.00 C ATOM 439 NE ARG A 30 -8.646 -2.068 -7.825 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.088 -2.504 -8.955 1.00 0.00 C ATOM 441 NH1 ARG A 30 -6.815 -2.236 -9.219 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.804 -3.209 -9.822 1.00 0.00 N ATOM 0 H ARG A 30 -9.336 0.722 -2.886 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.364 -2.065 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.527 0.174 -4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.587 -1.285 -4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.388 -2.668 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.471 -1.292 -5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.067 -0.221 -7.021 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.867 -1.490 -6.880 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.626 -2.295 -7.655 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.260 -1.695 -8.556 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.392 -2.571 -10.084 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.783 -3.418 -9.624 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.376 -3.542 -10.686 1.00 0.00 H new ATOM 456 N PHE A 31 -6.080 -1.237 -1.773 1.00 0.00 N ATOM 457 CA PHE A 31 -5.018 -0.872 -0.848 1.00 0.00 C ATOM 458 C PHE A 31 -3.819 -0.345 -1.618 1.00 0.00 C ATOM 459 O PHE A 31 -3.516 -0.826 -2.714 1.00 0.00 O ATOM 460 CB PHE A 31 -4.598 -2.076 -0.001 1.00 0.00 C ATOM 461 CG PHE A 31 -5.684 -2.606 0.893 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.606 -3.525 0.419 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.779 -2.186 2.210 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.603 -4.013 1.241 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.775 -2.671 3.036 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.687 -3.585 2.550 1.00 0.00 C ATOM 0 H PHE A 31 -5.908 -2.102 -2.285 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.394 -0.094 -0.184 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.266 -2.875 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.742 -1.794 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.545 -3.864 -0.605 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.067 -1.472 2.595 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.316 -4.729 0.860 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.839 -2.335 4.060 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.466 -3.965 3.194 1.00 0.00 H new ATOM 476 N TYR A 32 -3.141 0.637 -1.050 1.00 0.00 N ATOM 477 CA TYR A 32 -1.993 1.241 -1.699 1.00 0.00 C ATOM 478 C TYR A 32 -0.855 1.423 -0.716 1.00 0.00 C ATOM 479 O TYR A 32 -1.072 1.616 0.482 1.00 0.00 O ATOM 480 CB TYR A 32 -2.361 2.582 -2.337 1.00 0.00 C ATOM 481 CG TYR A 32 -3.075 2.449 -3.664 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.436 2.185 -3.721 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.384 2.584 -4.861 1.00 0.00 C ATOM 484 CE1 TYR A 32 -5.089 2.060 -4.930 1.00 0.00 C ATOM 485 CE2 TYR A 32 -3.029 2.460 -6.074 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.380 2.199 -6.104 1.00 0.00 C ATOM 487 OH TYR A 32 -5.026 2.070 -7.314 1.00 0.00 O ATOM 0 H TYR A 32 -3.367 1.033 -0.138 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.666 0.566 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.995 3.140 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.453 3.167 -2.480 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.994 2.075 -2.803 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.324 2.790 -4.842 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.149 1.855 -4.956 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.476 2.567 -6.996 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.384 2.197 -8.043 1.00 0.00 H new ATOM 497 N CYS A 33 0.354 1.360 -1.238 1.00 0.00 N ATOM 498 CA CYS A 33 1.546 1.435 -0.425 1.00 0.00 C ATOM 499 C CYS A 33 1.900 2.886 -0.182 1.00 0.00 C ATOM 500 O CYS A 33 2.390 3.577 -1.077 1.00 0.00 O ATOM 501 CB CYS A 33 2.700 0.715 -1.117 1.00 0.00 C ATOM 502 SG CYS A 33 3.721 -0.262 0.017 1.00 0.00 S ATOM 0 H CYS A 33 0.535 1.256 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 33 1.361 0.948 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.298 0.059 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.329 1.450 -1.619 1.00 0.00 H new ATOM 507 N ARG A 34 1.640 3.345 1.025 1.00 0.00 N ATOM 508 CA ARG A 34 1.831 4.740 1.368 1.00 0.00 C ATOM 509 C ARG A 34 2.802 4.855 2.534 1.00 0.00 C ATOM 510 O ARG A 34 3.079 3.872 3.222 1.00 0.00 O ATOM 511 CB ARG A 34 0.488 5.390 1.715 1.00 0.00 C ATOM 512 CG ARG A 34 -0.564 5.288 0.617 1.00 0.00 C ATOM 513 CD ARG A 34 -0.111 5.948 -0.680 1.00 0.00 C ATOM 514 NE ARG A 34 -1.131 5.862 -1.732 1.00 0.00 N ATOM 515 CZ ARG A 34 -0.954 6.305 -2.978 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.182 6.899 -3.318 1.00 0.00 N ATOM 517 NH2 ARG A 34 -1.918 6.170 -3.881 1.00 0.00 N ATOM 0 H ARG A 34 1.293 2.767 1.791 1.00 0.00 H new ATOM 0 HA ARG A 34 2.251 5.265 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.097 4.926 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.656 6.442 1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.789 4.238 0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.488 5.756 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.125 6.995 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.807 5.473 -1.026 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.028 5.438 -1.496 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.922 7.018 -2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.315 7.237 -4.271 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.799 5.726 -3.624 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.777 6.511 -4.832 1.00 0.00 H new ATOM 531 N ASP A 35 3.335 6.045 2.738 1.00 0.00 N ATOM 532 CA ASP A 35 4.311 6.265 3.791 1.00 0.00 C ATOM 533 C ASP A 35 3.728 7.118 4.906 1.00 0.00 C ATOM 534 O ASP A 35 3.802 8.348 4.877 1.00 0.00 O ATOM 535 CB ASP A 35 5.575 6.917 3.234 1.00 0.00 C ATOM 536 CG ASP A 35 6.584 7.230 4.318 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.125 6.284 4.931 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.851 8.423 4.559 1.00 0.00 O ATOM 0 H ASP A 35 3.109 6.875 2.189 1.00 0.00 H new ATOM 0 HA ASP A 35 4.576 5.292 4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.029 6.254 2.498 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.308 7.836 2.713 1.00 0.00 H new ATOM 543 N GLN A 36 3.126 6.454 5.873 1.00 0.00 N ATOM 544 CA GLN A 36 2.600 7.124 7.048 1.00 0.00 C ATOM 545 C GLN A 36 3.702 7.273 8.086 1.00 0.00 C ATOM 546 O GLN A 36 4.239 8.390 8.224 1.00 0.00 O ATOM 547 CB GLN A 36 1.413 6.351 7.639 1.00 0.00 C ATOM 548 CG GLN A 36 0.092 6.517 6.883 1.00 0.00 C ATOM 549 CD GLN A 36 0.191 6.189 5.406 1.00 0.00 C ATOM 550 OE1 GLN A 36 0.038 5.042 5.003 1.00 0.00 O ATOM 551 NE2 GLN A 36 0.422 7.201 4.587 1.00 0.00 N ATOM 552 OXT GLN A 36 4.051 6.263 8.736 1.00 0.00 O ATOM 0 H GLN A 36 2.988 5.443 5.868 1.00 0.00 H new ATOM 0 HA GLN A 36 2.243 8.111 6.755 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.667 5.291 7.668 1.00 0.00 H new ATOM 0 HB3 GLN A 36 1.267 6.672 8.670 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.661 5.875 7.339 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.255 7.544 6.996 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.544 8.142 4.961 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.478 7.041 3.581 1.00 0.00 H new TER 561 GLN A 36