USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 SER OG : rot 4:sc= 0.931 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0214 X(o=0.91,f=0.89) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0499 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0603 X(o=-0.06,f=-0.24) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.24 K(o=-1.2,f=-2.4) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.29 X(o=-2.3,f=-2.1) USER MOD Single : A 28 ASN : amide:sc= 0.602 K(o=0.6,f=-13!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HE2:sc= -0.631 K(o=-0.63,f=-1.8) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.112 -15.188 4.499 1.00 0.00 N ATOM 2 CA GLY A 1 -2.816 -14.625 4.026 1.00 0.00 C ATOM 3 C GLY A 1 -2.466 -13.319 4.713 1.00 0.00 C ATOM 4 O GLY A 1 -3.000 -13.008 5.777 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.995 -16.200 4.707 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.413 -14.690 5.361 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.833 -15.068 3.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.022 -15.350 4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.865 -14.464 2.949 1.00 0.00 H new ATOM 10 N SER A 2 -1.565 -12.555 4.103 1.00 0.00 N ATOM 11 CA SER A 2 -1.144 -11.277 4.662 1.00 0.00 C ATOM 12 C SER A 2 -0.846 -10.273 3.553 1.00 0.00 C ATOM 13 O SER A 2 0.140 -10.407 2.828 1.00 0.00 O ATOM 14 CB SER A 2 0.092 -11.464 5.544 1.00 0.00 C ATOM 15 OG SER A 2 1.263 -11.610 4.759 1.00 0.00 O ATOM 0 H SER A 2 -1.113 -12.800 3.222 1.00 0.00 H new ATOM 0 HA SER A 2 -1.959 -10.888 5.272 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.201 -10.607 6.209 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.038 -12.343 6.175 1.00 0.00 H new ATOM 0 HG SER A 2 1.039 -11.493 3.812 1.00 0.00 H new ATOM 21 N CYS A 3 -1.704 -9.265 3.429 1.00 0.00 N ATOM 22 CA CYS A 3 -1.535 -8.237 2.412 1.00 0.00 C ATOM 23 C CYS A 3 -2.160 -6.923 2.862 1.00 0.00 C ATOM 24 O CYS A 3 -2.899 -6.880 3.847 1.00 0.00 O ATOM 25 CB CYS A 3 -2.159 -8.686 1.087 1.00 0.00 C ATOM 26 SG CYS A 3 -3.938 -9.073 1.189 1.00 0.00 S ATOM 0 H CYS A 3 -2.524 -9.140 4.022 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.466 -8.081 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.012 -7.901 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.627 -9.567 0.729 1.00 0.00 H new ATOM 31 N VAL A 4 -1.863 -5.856 2.134 1.00 0.00 N ATOM 32 CA VAL A 4 -2.395 -4.542 2.448 1.00 0.00 C ATOM 33 C VAL A 4 -3.736 -4.320 1.742 1.00 0.00 C ATOM 34 O VAL A 4 -3.848 -4.558 0.544 1.00 0.00 O ATOM 35 CB VAL A 4 -1.400 -3.450 2.018 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.952 -2.060 2.299 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.068 -3.657 2.720 1.00 0.00 C ATOM 0 H VAL A 4 -1.252 -5.878 1.317 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.550 -4.485 3.525 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.245 -3.528 0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.226 -1.310 1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.882 -1.919 1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.144 -1.954 3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.631 -2.880 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.213 -3.605 3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.335 -4.634 2.455 1.00 0.00 H new ATOM 47 N PRO A 5 -4.776 -3.851 2.459 1.00 0.00 N ATOM 48 CA PRO A 5 -6.083 -3.608 1.848 1.00 0.00 C ATOM 49 C PRO A 5 -6.032 -2.466 0.839 1.00 0.00 C ATOM 50 O PRO A 5 -5.424 -1.418 1.089 1.00 0.00 O ATOM 51 CB PRO A 5 -6.991 -3.240 3.032 1.00 0.00 C ATOM 52 CG PRO A 5 -6.223 -3.605 4.259 1.00 0.00 C ATOM 53 CD PRO A 5 -4.771 -3.511 3.890 1.00 0.00 C ATOM 0 HA PRO A 5 -6.438 -4.476 1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.234 -2.177 3.024 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.935 -3.783 2.985 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.460 -2.930 5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.476 -4.612 4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.373 -2.512 4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.161 -4.205 4.468 1.00 0.00 H new ATOM 61 N VAL A 6 -6.681 -2.661 -0.306 1.00 0.00 N ATOM 62 CA VAL A 6 -6.710 -1.645 -1.339 1.00 0.00 C ATOM 63 C VAL A 6 -7.296 -0.358 -0.788 1.00 0.00 C ATOM 64 O VAL A 6 -8.108 -0.381 0.135 1.00 0.00 O ATOM 65 CB VAL A 6 -7.508 -2.120 -2.568 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.583 -1.036 -3.632 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.875 -3.377 -3.134 1.00 0.00 C ATOM 0 H VAL A 6 -7.191 -3.514 -0.536 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.686 -1.458 -1.661 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.527 -2.341 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.153 -1.403 -4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.074 -0.155 -3.220 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.576 -0.772 -3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.442 -3.710 -4.003 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.848 -3.165 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.880 -4.160 -2.376 1.00 0.00 H new ATOM 77 N ASP A 7 -6.841 0.761 -1.333 1.00 0.00 N ATOM 78 CA ASP A 7 -7.269 2.073 -0.888 1.00 0.00 C ATOM 79 C ASP A 7 -6.642 2.416 0.467 1.00 0.00 C ATOM 80 O ASP A 7 -6.959 3.453 1.050 1.00 0.00 O ATOM 81 CB ASP A 7 -8.794 2.158 -0.810 1.00 0.00 C ATOM 82 CG ASP A 7 -9.465 1.683 -2.084 1.00 0.00 C ATOM 83 OD1 ASP A 7 -8.935 1.969 -3.177 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.522 1.024 -1.988 1.00 0.00 O ATOM 0 H ASP A 7 -6.165 0.782 -2.096 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.927 2.803 -1.622 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.146 1.557 0.029 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.088 3.188 -0.610 1.00 0.00 H new ATOM 89 N GLN A 8 -5.736 1.557 0.965 1.00 0.00 N ATOM 90 CA GLN A 8 -5.078 1.813 2.235 1.00 0.00 C ATOM 91 C GLN A 8 -3.581 2.033 2.022 1.00 0.00 C ATOM 92 O GLN A 8 -3.018 1.570 1.030 1.00 0.00 O ATOM 93 CB GLN A 8 -5.308 0.659 3.209 1.00 0.00 C ATOM 94 CG GLN A 8 -6.765 0.248 3.330 1.00 0.00 C ATOM 95 CD GLN A 8 -7.666 1.403 3.724 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.304 2.229 4.562 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.846 1.466 3.120 1.00 0.00 N ATOM 0 H GLN A 8 -5.452 0.692 0.505 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.510 2.716 2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.722 -0.201 2.885 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.937 0.945 4.193 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.103 -0.163 2.379 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.854 -0.547 4.071 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.105 0.759 2.431 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.494 2.221 3.344 1.00 0.00 H new ATOM 106 N PRO A 9 -2.913 2.756 2.939 1.00 0.00 N ATOM 107 CA PRO A 9 -1.483 3.037 2.816 1.00 0.00 C ATOM 108 C PRO A 9 -0.610 1.795 2.922 1.00 0.00 C ATOM 109 O PRO A 9 -0.867 0.899 3.726 1.00 0.00 O ATOM 110 CB PRO A 9 -1.188 3.989 3.973 1.00 0.00 C ATOM 111 CG PRO A 9 -2.295 3.778 4.950 1.00 0.00 C ATOM 112 CD PRO A 9 -3.497 3.370 4.147 1.00 0.00 C ATOM 0 HA PRO A 9 -1.256 3.452 1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.219 3.772 4.423 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.156 5.024 3.632 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.032 3.007 5.674 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.495 4.690 5.513 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.124 2.665 4.693 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.123 4.227 3.899 1.00 0.00 H new ATOM 120 N CYS A 10 0.434 1.769 2.107 1.00 0.00 N ATOM 121 CA CYS A 10 1.379 0.661 2.094 1.00 0.00 C ATOM 122 C CYS A 10 2.812 1.176 2.143 1.00 0.00 C ATOM 123 O CYS A 10 3.050 2.381 2.221 1.00 0.00 O ATOM 124 CB CYS A 10 1.180 -0.199 0.846 1.00 0.00 C ATOM 125 SG CYS A 10 1.075 0.748 -0.707 1.00 0.00 S ATOM 0 H CYS A 10 0.650 2.510 1.440 1.00 0.00 H new ATOM 0 HA CYS A 10 1.195 0.050 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.005 -0.907 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.268 -0.784 0.964 1.00 0.00 H new ATOM 130 N SER A 11 3.762 0.253 2.093 1.00 0.00 N ATOM 131 CA SER A 11 5.178 0.601 2.127 1.00 0.00 C ATOM 132 C SER A 11 5.971 -0.267 1.155 1.00 0.00 C ATOM 133 O SER A 11 5.535 -1.357 0.785 1.00 0.00 O ATOM 134 CB SER A 11 5.730 0.438 3.545 1.00 0.00 C ATOM 135 OG SER A 11 5.672 1.661 4.258 1.00 0.00 O ATOM 0 H SER A 11 3.578 -0.748 2.028 1.00 0.00 H new ATOM 0 HA SER A 11 5.281 1.643 1.824 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.159 -0.324 4.076 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.761 0.089 3.499 1.00 0.00 H new ATOM 0 HG SER A 11 6.029 1.530 5.161 1.00 0.00 H new ATOM 141 N LEU A 12 7.135 0.224 0.743 1.00 0.00 N ATOM 142 CA LEU A 12 7.986 -0.512 -0.188 1.00 0.00 C ATOM 143 C LEU A 12 8.724 -1.659 0.504 1.00 0.00 C ATOM 144 O LEU A 12 9.247 -2.555 -0.160 1.00 0.00 O ATOM 145 CB LEU A 12 8.993 0.426 -0.866 1.00 0.00 C ATOM 146 CG LEU A 12 9.656 1.463 0.046 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.262 0.799 1.273 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.718 2.232 -0.722 1.00 0.00 C ATOM 0 H LEU A 12 7.511 1.125 1.037 1.00 0.00 H new ATOM 0 HA LEU A 12 7.333 -0.941 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.775 -0.180 -1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.484 0.952 -1.673 1.00 0.00 H new ATOM 0 HG LEU A 12 8.891 2.162 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.727 1.556 1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.479 0.289 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.015 0.075 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.183 2.966 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.477 1.539 -1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.257 2.743 -1.568 1.00 0.00 H new ATOM 160 N ASN A 13 8.769 -1.635 1.837 1.00 0.00 N ATOM 161 CA ASN A 13 9.446 -2.680 2.595 1.00 0.00 C ATOM 162 C ASN A 13 8.453 -3.570 3.349 1.00 0.00 C ATOM 163 O ASN A 13 8.853 -4.375 4.190 1.00 0.00 O ATOM 164 CB ASN A 13 10.436 -2.056 3.583 1.00 0.00 C ATOM 165 CG ASN A 13 11.676 -1.520 2.897 1.00 0.00 C ATOM 166 OD1 ASN A 13 12.126 -2.064 1.888 1.00 0.00 O ATOM 167 ND2 ASN A 13 12.237 -0.447 3.442 1.00 0.00 N ATOM 0 H ASN A 13 8.345 -0.905 2.409 1.00 0.00 H new ATOM 0 HA ASN A 13 9.984 -3.306 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.945 -1.247 4.123 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.727 -2.802 4.322 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.074 -0.041 3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.831 -0.028 4.279 1.00 0.00 H new ATOM 174 N THR A 14 7.161 -3.427 3.052 1.00 0.00 N ATOM 175 CA THR A 14 6.136 -4.225 3.713 1.00 0.00 C ATOM 176 C THR A 14 5.507 -5.215 2.739 1.00 0.00 C ATOM 177 O THR A 14 5.917 -5.310 1.581 1.00 0.00 O ATOM 178 CB THR A 14 5.058 -3.317 4.304 1.00 0.00 C ATOM 179 OG1 THR A 14 4.466 -2.518 3.296 1.00 0.00 O ATOM 180 CG2 THR A 14 5.582 -2.387 5.378 1.00 0.00 C ATOM 0 H THR A 14 6.804 -2.768 2.360 1.00 0.00 H new ATOM 0 HA THR A 14 6.609 -4.787 4.518 1.00 0.00 H new ATOM 0 HB THR A 14 4.328 -3.991 4.753 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.778 -1.945 3.695 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.766 -1.770 5.755 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.001 -2.974 6.195 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.357 -1.746 4.958 1.00 0.00 H new ATOM 188 N GLN A 15 4.509 -5.950 3.216 1.00 0.00 N ATOM 189 CA GLN A 15 3.820 -6.934 2.394 1.00 0.00 C ATOM 190 C GLN A 15 3.074 -6.260 1.241 1.00 0.00 C ATOM 191 O GLN A 15 2.725 -5.083 1.329 1.00 0.00 O ATOM 192 CB GLN A 15 2.841 -7.736 3.252 1.00 0.00 C ATOM 193 CG GLN A 15 3.506 -8.488 4.393 1.00 0.00 C ATOM 194 CD GLN A 15 4.328 -9.668 3.913 1.00 0.00 C ATOM 195 OE1 GLN A 15 5.547 -9.701 4.083 1.00 0.00 O ATOM 196 NE2 GLN A 15 3.662 -10.646 3.308 1.00 0.00 N ATOM 0 H GLN A 15 4.159 -5.882 4.172 1.00 0.00 H new ATOM 0 HA GLN A 15 4.565 -7.608 1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.092 -7.059 3.662 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.314 -8.448 2.617 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.148 -7.804 4.948 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.741 -8.840 5.085 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.651 -10.577 3.189 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.161 -11.466 2.963 1.00 0.00 H new ATOM 205 N PRO A 16 2.813 -6.995 0.140 1.00 0.00 N ATOM 206 CA PRO A 16 2.100 -6.445 -1.020 1.00 0.00 C ATOM 207 C PRO A 16 0.661 -6.070 -0.685 1.00 0.00 C ATOM 208 O PRO A 16 0.232 -6.182 0.463 1.00 0.00 O ATOM 209 CB PRO A 16 2.134 -7.584 -2.043 1.00 0.00 C ATOM 210 CG PRO A 16 2.336 -8.819 -1.237 1.00 0.00 C ATOM 211 CD PRO A 16 3.182 -8.410 -0.065 1.00 0.00 C ATOM 0 HA PRO A 16 2.560 -5.525 -1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.206 -7.631 -2.612 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.942 -7.445 -2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.382 -9.230 -0.906 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.830 -9.593 -1.825 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.967 -9.014 0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.245 -8.522 -0.277 1.00 0.00 H new ATOM 219 N CYS A 17 -0.080 -5.624 -1.694 1.00 0.00 N ATOM 220 CA CYS A 17 -1.471 -5.233 -1.501 1.00 0.00 C ATOM 221 C CYS A 17 -2.409 -6.419 -1.698 1.00 0.00 C ATOM 222 O CYS A 17 -1.978 -7.522 -2.033 1.00 0.00 O ATOM 223 CB CYS A 17 -1.849 -4.104 -2.461 1.00 0.00 C ATOM 224 SG CYS A 17 -0.766 -2.642 -2.358 1.00 0.00 S ATOM 0 H CYS A 17 0.259 -5.525 -2.651 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.577 -4.878 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.827 -4.487 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.875 -3.797 -2.257 1.00 0.00 H new ATOM 229 N CYS A 18 -3.693 -6.174 -1.478 1.00 0.00 N ATOM 230 CA CYS A 18 -4.716 -7.202 -1.616 1.00 0.00 C ATOM 231 C CYS A 18 -5.501 -7.015 -2.909 1.00 0.00 C ATOM 232 O CYS A 18 -5.406 -5.975 -3.559 1.00 0.00 O ATOM 233 CB CYS A 18 -5.668 -7.157 -0.419 1.00 0.00 C ATOM 234 SG CYS A 18 -4.838 -7.253 1.200 1.00 0.00 S ATOM 0 H CYS A 18 -4.054 -5.262 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.223 -8.174 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.247 -6.234 -0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.376 -7.982 -0.501 1.00 0.00 H new ATOM 239 N ASP A 19 -6.276 -8.029 -3.279 1.00 0.00 N ATOM 240 CA ASP A 19 -7.083 -7.977 -4.497 1.00 0.00 C ATOM 241 C ASP A 19 -6.221 -7.654 -5.716 1.00 0.00 C ATOM 242 O ASP A 19 -6.684 -7.029 -6.669 1.00 0.00 O ATOM 243 CB ASP A 19 -8.193 -6.934 -4.354 1.00 0.00 C ATOM 244 CG ASP A 19 -9.335 -7.421 -3.483 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.083 -7.762 -2.309 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.481 -7.464 -3.977 1.00 0.00 O ATOM 0 H ASP A 19 -6.364 -8.899 -2.753 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.531 -8.960 -4.644 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.777 -6.021 -3.927 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.577 -6.678 -5.342 1.00 0.00 H new ATOM 251 N ASP A 20 -4.962 -8.082 -5.672 1.00 0.00 N ATOM 252 CA ASP A 20 -4.027 -7.840 -6.765 1.00 0.00 C ATOM 253 C ASP A 20 -3.752 -6.350 -6.930 1.00 0.00 C ATOM 254 O ASP A 20 -3.595 -5.855 -8.046 1.00 0.00 O ATOM 255 CB ASP A 20 -4.566 -8.422 -8.076 1.00 0.00 C ATOM 256 CG ASP A 20 -3.465 -8.716 -9.074 1.00 0.00 C ATOM 257 OD1 ASP A 20 -3.013 -7.772 -9.756 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.053 -9.891 -9.175 1.00 0.00 O ATOM 0 H ASP A 20 -4.566 -8.600 -4.888 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.090 -8.338 -6.518 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.115 -9.340 -7.864 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.275 -7.721 -8.517 1.00 0.00 H new ATOM 263 N ALA A 21 -3.688 -5.639 -5.809 1.00 0.00 N ATOM 264 CA ALA A 21 -3.424 -4.204 -5.830 1.00 0.00 C ATOM 265 C ALA A 21 -1.933 -3.928 -5.971 1.00 0.00 C ATOM 266 O ALA A 21 -1.115 -4.848 -5.944 1.00 0.00 O ATOM 267 CB ALA A 21 -3.963 -3.542 -4.569 1.00 0.00 C ATOM 0 H ALA A 21 -3.815 -6.032 -4.876 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.936 -3.781 -6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.757 -2.472 -4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.039 -3.702 -4.506 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.479 -3.977 -3.694 1.00 0.00 H new ATOM 273 N THR A 22 -1.587 -2.656 -6.118 1.00 0.00 N ATOM 274 CA THR A 22 -0.197 -2.254 -6.260 1.00 0.00 C ATOM 275 C THR A 22 0.102 -1.036 -5.395 1.00 0.00 C ATOM 276 O THR A 22 -0.710 -0.115 -5.301 1.00 0.00 O ATOM 277 CB THR A 22 0.116 -1.947 -7.724 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.172 -3.066 -8.545 1.00 0.00 O ATOM 279 CG2 THR A 22 1.559 -1.564 -7.959 1.00 0.00 C ATOM 0 H THR A 22 -2.253 -1.884 -6.142 1.00 0.00 H new ATOM 0 HA THR A 22 0.435 -3.078 -5.927 1.00 0.00 H new ATOM 0 HB THR A 22 -0.515 -1.096 -7.982 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.034 -2.849 -9.478 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.713 -1.359 -9.018 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.798 -0.673 -7.379 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.208 -2.383 -7.650 1.00 0.00 H new ATOM 287 N CYS A 23 1.273 -1.035 -4.769 1.00 0.00 N ATOM 288 CA CYS A 23 1.682 0.075 -3.916 1.00 0.00 C ATOM 289 C CYS A 23 2.175 1.235 -4.777 1.00 0.00 C ATOM 290 O CYS A 23 3.196 1.125 -5.455 1.00 0.00 O ATOM 291 CB CYS A 23 2.779 -0.383 -2.952 1.00 0.00 C ATOM 292 SG CYS A 23 2.956 0.659 -1.469 1.00 0.00 S ATOM 0 H CYS A 23 1.956 -1.790 -4.836 1.00 0.00 H new ATOM 0 HA CYS A 23 0.827 0.413 -3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.568 -1.406 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.730 -0.401 -3.484 1.00 0.00 H new ATOM 297 N THR A 24 1.427 2.337 -4.769 1.00 0.00 N ATOM 298 CA THR A 24 1.772 3.500 -5.573 1.00 0.00 C ATOM 299 C THR A 24 1.939 4.757 -4.721 1.00 0.00 C ATOM 300 O THR A 24 1.377 4.875 -3.631 1.00 0.00 O ATOM 301 CB THR A 24 0.690 3.731 -6.638 1.00 0.00 C ATOM 302 OG1 THR A 24 0.702 2.688 -7.595 1.00 0.00 O ATOM 303 CG2 THR A 24 0.836 5.042 -7.388 1.00 0.00 C ATOM 0 H THR A 24 0.579 2.445 -4.213 1.00 0.00 H new ATOM 0 HA THR A 24 2.730 3.300 -6.053 1.00 0.00 H new ATOM 0 HB THR A 24 -0.249 3.758 -6.085 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.005 2.851 -8.265 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.035 5.132 -8.122 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.778 5.872 -6.684 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.800 5.065 -7.897 1.00 0.00 H new ATOM 311 N GLN A 25 2.699 5.700 -5.263 1.00 0.00 N ATOM 312 CA GLN A 25 2.944 6.976 -4.615 1.00 0.00 C ATOM 313 C GLN A 25 1.712 7.871 -4.744 1.00 0.00 C ATOM 314 O GLN A 25 1.179 8.055 -5.839 1.00 0.00 O ATOM 315 CB GLN A 25 4.162 7.652 -5.253 1.00 0.00 C ATOM 316 CG GLN A 25 4.416 9.056 -4.741 1.00 0.00 C ATOM 317 CD GLN A 25 5.827 9.535 -5.020 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.030 10.557 -5.676 1.00 0.00 O ATOM 319 NE2 GLN A 25 6.813 8.798 -4.520 1.00 0.00 N ATOM 0 H GLN A 25 3.162 5.599 -6.166 1.00 0.00 H new ATOM 0 HA GLN A 25 3.145 6.811 -3.557 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.045 7.041 -5.066 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.022 7.688 -6.333 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.706 9.741 -5.204 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.233 9.085 -3.667 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.600 7.958 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.783 9.072 -4.674 1.00 0.00 H new ATOM 328 N GLU A 26 1.266 8.420 -3.624 1.00 0.00 N ATOM 329 CA GLU A 26 0.098 9.291 -3.612 1.00 0.00 C ATOM 330 C GLU A 26 0.291 10.451 -2.644 1.00 0.00 C ATOM 331 O GLU A 26 1.353 10.603 -2.041 1.00 0.00 O ATOM 332 CB GLU A 26 -1.150 8.494 -3.232 1.00 0.00 C ATOM 333 CG GLU A 26 -1.433 7.329 -4.166 1.00 0.00 C ATOM 334 CD GLU A 26 -2.785 6.693 -3.913 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.749 7.437 -3.636 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.880 5.450 -3.991 1.00 0.00 O ATOM 0 H GLU A 26 1.695 8.278 -2.710 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.030 9.700 -4.614 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.034 8.115 -2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.011 9.163 -3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.387 7.676 -5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.654 6.576 -4.048 1.00 0.00 H new ATOM 343 N ARG A 27 -0.746 11.268 -2.500 1.00 0.00 N ATOM 344 CA ARG A 27 -0.699 12.419 -1.606 1.00 0.00 C ATOM 345 C ARG A 27 -1.748 12.297 -0.506 1.00 0.00 C ATOM 346 O ARG A 27 -2.872 11.858 -0.754 1.00 0.00 O ATOM 347 CB ARG A 27 -0.918 13.711 -2.395 1.00 0.00 C ATOM 348 CG ARG A 27 0.324 14.195 -3.126 1.00 0.00 C ATOM 349 CD ARG A 27 0.421 15.713 -3.123 1.00 0.00 C ATOM 350 NE ARG A 27 1.376 16.203 -4.115 1.00 0.00 N ATOM 351 CZ ARG A 27 1.609 17.494 -4.354 1.00 0.00 C ATOM 352 NH1 ARG A 27 0.961 18.437 -3.676 1.00 0.00 N ATOM 353 NH2 ARG A 27 2.496 17.845 -5.276 1.00 0.00 N ATOM 0 H ARG A 27 -1.632 11.154 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 27 0.286 12.447 -1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.718 13.554 -3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.255 14.491 -1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.212 13.772 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.306 13.833 -4.154 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.562 16.139 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.720 16.055 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 27 1.897 15.515 -4.658 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.278 18.176 -2.965 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.147 19.422 -3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.998 17.128 -5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.676 18.832 -5.461 1.00 0.00 H new ATOM 367 N ASN A 28 -1.375 12.687 0.708 1.00 0.00 N ATOM 368 CA ASN A 28 -2.286 12.620 1.845 1.00 0.00 C ATOM 369 C ASN A 28 -3.017 13.946 2.041 1.00 0.00 C ATOM 370 O ASN A 28 -2.892 14.860 1.227 1.00 0.00 O ATOM 371 CB ASN A 28 -1.520 12.246 3.117 1.00 0.00 C ATOM 372 CG ASN A 28 -0.514 13.304 3.528 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.291 14.277 2.810 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.100 13.117 4.691 1.00 0.00 N ATOM 0 H ASN A 28 -0.449 13.053 0.930 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.029 11.849 1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.229 12.089 3.930 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.002 11.300 2.959 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.787 13.795 5.020 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.116 12.295 5.255 1.00 0.00 H new ATOM 381 N GLU A 29 -3.776 14.041 3.127 1.00 0.00 N ATOM 382 CA GLU A 29 -4.524 15.252 3.433 1.00 0.00 C ATOM 383 C GLU A 29 -3.581 16.425 3.678 1.00 0.00 C ATOM 384 O GLU A 29 -3.910 17.573 3.379 1.00 0.00 O ATOM 385 CB GLU A 29 -5.407 15.026 4.658 1.00 0.00 C ATOM 386 CG GLU A 29 -6.273 13.780 4.563 1.00 0.00 C ATOM 387 CD GLU A 29 -7.686 14.086 4.108 1.00 0.00 C ATOM 388 OE1 GLU A 29 -8.345 14.936 4.743 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.135 13.475 3.115 1.00 0.00 O ATOM 0 H GLU A 29 -3.889 13.292 3.810 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.154 15.492 2.577 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.775 14.952 5.543 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.050 15.895 4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.816 13.076 3.868 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.307 13.290 5.536 1.00 0.00 H new ATOM 396 N ASN A 30 -2.405 16.128 4.223 1.00 0.00 N ATOM 397 CA ASN A 30 -1.414 17.158 4.508 1.00 0.00 C ATOM 398 C ASN A 30 -0.754 17.651 3.224 1.00 0.00 C ATOM 399 O ASN A 30 -0.329 18.803 3.137 1.00 0.00 O ATOM 400 CB ASN A 30 -0.350 16.621 5.468 1.00 0.00 C ATOM 401 CG ASN A 30 -0.894 16.389 6.863 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.300 15.280 7.207 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.904 17.440 7.676 1.00 0.00 N ATOM 0 H ASN A 30 -2.116 15.183 4.476 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.926 17.998 4.977 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.049 15.685 5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.480 17.326 5.517 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.258 17.345 8.628 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.557 18.342 7.348 1.00 0.00 H new ATOM 410 N GLY A 31 -0.671 16.774 2.230 1.00 0.00 N ATOM 411 CA GLY A 31 -0.061 17.142 0.965 1.00 0.00 C ATOM 412 C GLY A 31 1.332 16.563 0.779 1.00 0.00 C ATOM 413 O GLY A 31 2.052 16.956 -0.139 1.00 0.00 O ATOM 0 H GLY A 31 -1.015 15.815 2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.700 16.803 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.007 18.229 0.898 1.00 0.00 H new ATOM 417 N HIS A 32 1.719 15.626 1.645 1.00 0.00 N ATOM 418 CA HIS A 32 3.032 15.000 1.554 1.00 0.00 C ATOM 419 C HIS A 32 2.947 13.690 0.778 1.00 0.00 C ATOM 420 O HIS A 32 1.886 13.069 0.709 1.00 0.00 O ATOM 421 CB HIS A 32 3.598 14.746 2.952 1.00 0.00 C ATOM 422 CG HIS A 32 4.966 14.137 2.944 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.189 12.784 3.095 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.188 14.704 2.801 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.487 12.546 3.045 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.115 13.694 2.866 1.00 0.00 N ATOM 0 H HIS A 32 1.142 15.287 2.414 1.00 0.00 H new ATOM 0 HA HIS A 32 3.700 15.678 1.022 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.633 15.689 3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.920 14.088 3.495 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.465 12.078 3.225 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.394 15.755 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.955 11.577 3.135 1.00 0.00 H new ATOM 435 N THR A 33 4.065 13.274 0.194 1.00 0.00 N ATOM 436 CA THR A 33 4.101 12.037 -0.575 1.00 0.00 C ATOM 437 C THR A 33 3.916 10.826 0.331 1.00 0.00 C ATOM 438 O THR A 33 4.502 10.748 1.410 1.00 0.00 O ATOM 439 CB THR A 33 5.418 11.913 -1.341 1.00 0.00 C ATOM 440 OG1 THR A 33 5.651 13.066 -2.131 1.00 0.00 O ATOM 441 CG2 THR A 33 5.457 10.710 -2.260 1.00 0.00 C ATOM 0 H THR A 33 4.954 13.773 0.238 1.00 0.00 H new ATOM 0 HA THR A 33 3.278 12.068 -1.289 1.00 0.00 H new ATOM 0 HB THR A 33 6.189 11.798 -0.579 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.499 12.967 -2.612 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.417 10.677 -2.775 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.328 9.800 -1.674 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.654 10.786 -2.993 1.00 0.00 H new ATOM 449 N VAL A 34 3.098 9.884 -0.120 1.00 0.00 N ATOM 450 CA VAL A 34 2.830 8.672 0.640 1.00 0.00 C ATOM 451 C VAL A 34 2.667 7.477 -0.288 1.00 0.00 C ATOM 452 O VAL A 34 2.665 7.622 -1.509 1.00 0.00 O ATOM 453 CB VAL A 34 1.563 8.817 1.503 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.834 9.709 2.705 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.410 9.363 0.675 1.00 0.00 C ATOM 0 H VAL A 34 2.607 9.937 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 34 3.686 8.510 1.296 1.00 0.00 H new ATOM 0 HB VAL A 34 1.281 7.829 1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.927 9.800 3.303 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.626 9.271 3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.143 10.697 2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.476 9.458 1.303 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.679 10.341 0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.199 8.681 -0.149 1.00 0.00 H new ATOM 465 N TYR A 35 2.534 6.298 0.298 1.00 0.00 N ATOM 466 CA TYR A 35 2.368 5.073 -0.474 1.00 0.00 C ATOM 467 C TYR A 35 1.009 4.444 -0.191 1.00 0.00 C ATOM 468 O TYR A 35 0.667 4.186 0.962 1.00 0.00 O ATOM 469 CB TYR A 35 3.485 4.084 -0.138 1.00 0.00 C ATOM 470 CG TYR A 35 4.787 4.375 -0.849 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.402 5.615 -0.733 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.402 3.409 -1.636 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.592 5.885 -1.382 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.592 3.671 -2.288 1.00 0.00 C ATOM 475 CZ TYR A 35 7.183 4.910 -2.157 1.00 0.00 C ATOM 476 OH TYR A 35 8.368 5.175 -2.805 1.00 0.00 O ATOM 0 H TYR A 35 2.538 6.161 1.309 1.00 0.00 H new ATOM 0 HA TYR A 35 2.422 5.321 -1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.658 4.096 0.938 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.157 3.077 -0.396 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.943 6.381 -0.126 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.942 2.437 -1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.057 6.855 -1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.057 2.910 -2.897 1.00 0.00 H new ATOM 0 HH TYR A 35 8.651 4.382 -3.307 1.00 0.00 H new ATOM 486 N TYR A 36 0.227 4.209 -1.245 1.00 0.00 N ATOM 487 CA TYR A 36 -1.100 3.622 -1.086 1.00 0.00 C ATOM 488 C TYR A 36 -1.296 2.413 -1.997 1.00 0.00 C ATOM 489 O TYR A 36 -0.546 2.206 -2.949 1.00 0.00 O ATOM 490 CB TYR A 36 -2.177 4.672 -1.371 1.00 0.00 C ATOM 491 CG TYR A 36 -2.705 5.351 -0.126 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.848 6.010 0.745 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.061 5.331 0.177 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.327 6.631 1.884 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.547 5.950 1.313 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.677 6.597 2.162 1.00 0.00 C ATOM 497 OH TYR A 36 -4.156 7.214 3.295 1.00 0.00 O ATOM 0 H TYR A 36 0.488 4.415 -2.209 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.189 3.280 -0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.767 5.428 -2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.006 4.197 -1.895 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.790 6.038 0.530 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.746 4.824 -0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.648 7.140 2.552 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.604 5.926 1.534 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.128 7.099 3.344 1.00 0.00 H new ATOM 507 N CYS A 37 -2.318 1.621 -1.687 1.00 0.00 N ATOM 508 CA CYS A 37 -2.635 0.423 -2.466 1.00 0.00 C ATOM 509 C CYS A 37 -3.795 0.687 -3.419 1.00 0.00 C ATOM 510 O CYS A 37 -4.811 1.267 -3.033 1.00 0.00 O ATOM 511 CB CYS A 37 -2.989 -0.740 -1.536 1.00 0.00 C ATOM 512 SG CYS A 37 -1.541 -1.573 -0.814 1.00 0.00 S ATOM 0 H CYS A 37 -2.944 1.786 -0.899 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.754 0.160 -3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.622 -0.368 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.577 -1.471 -2.091 1.00 0.00 H new ATOM 517 N ARG A 38 -3.634 0.260 -4.667 1.00 0.00 N ATOM 518 CA ARG A 38 -4.662 0.451 -5.681 1.00 0.00 C ATOM 519 C ARG A 38 -4.959 -0.856 -6.405 1.00 0.00 C ATOM 520 O ARG A 38 -4.054 -1.513 -6.920 1.00 0.00 O ATOM 521 CB ARG A 38 -4.225 1.517 -6.687 1.00 0.00 C ATOM 522 CG ARG A 38 -3.915 2.861 -6.051 1.00 0.00 C ATOM 523 CD ARG A 38 -5.175 3.530 -5.526 1.00 0.00 C ATOM 524 NE ARG A 38 -5.085 4.988 -5.590 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.010 5.815 -5.101 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.100 5.340 -4.508 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.841 7.128 -5.204 1.00 0.00 N ATOM 0 H ARG A 38 -2.799 -0.222 -5.000 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.572 0.785 -5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.341 1.163 -7.218 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.012 1.648 -7.430 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.207 2.724 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.435 3.510 -6.784 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.034 3.193 -6.107 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.347 3.222 -4.495 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.264 5.398 -6.036 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.236 4.333 -4.423 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.800 5.983 -4.138 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.006 7.501 -5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.546 7.764 -4.831 1.00 0.00 H new ATOM 541 N ALA A 39 -6.232 -1.227 -6.437 1.00 0.00 N ATOM 542 CA ALA A 39 -6.654 -2.456 -7.096 1.00 0.00 C ATOM 543 C ALA A 39 -6.515 -2.341 -8.610 1.00 0.00 C ATOM 544 O ALA A 39 -5.528 -2.879 -9.156 1.00 0.00 O ATOM 545 CB ALA A 39 -8.090 -2.791 -6.719 1.00 0.00 C ATOM 546 OXT ALA A 39 -7.395 -1.715 -9.240 1.00 0.00 O ATOM 0 H ALA A 39 -6.991 -0.694 -6.014 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.004 -3.263 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.392 -3.712 -7.219 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.161 -2.924 -5.639 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.747 -1.978 -7.029 1.00 0.00 H new TER 552 ALA A 39