USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 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 28 ASN : amide:sc= 0.119 K(o=0.12,f=-15!) USER MOD Set 1.2: A 30 ASN :FLIP amide:sc= 0 F(o=-0.72,f=0.12) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0175 K(o=-0.017,f=-0.52) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.108 K(o=-0.11,f=-3.5!) USER MOD Single : A 14 THR OG1 : rot 179:sc= -0.328 USER MOD Single : A 15 GLN : amide:sc= -0.544 K(o=-0.54,f=-2.7) 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= -1.68 X(o=-1.7,f=-1.9) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) 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 0.097 -14.673 2.151 1.00 0.00 N ATOM 2 CA GLY A 1 -0.996 -14.681 3.162 1.00 0.00 C ATOM 3 C GLY A 1 -1.419 -13.284 3.570 1.00 0.00 C ATOM 4 O GLY A 1 -2.544 -12.864 3.298 1.00 0.00 O ATOM 0 H1 GLY A 1 0.350 -15.651 1.905 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.224 -14.173 1.297 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.929 -14.188 2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.856 -15.214 2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.667 -15.230 4.044 1.00 0.00 H new ATOM 10 N SER A 2 -0.516 -12.561 4.226 1.00 0.00 N ATOM 11 CA SER A 2 -0.803 -11.203 4.674 1.00 0.00 C ATOM 12 C SER A 2 -0.571 -10.200 3.549 1.00 0.00 C ATOM 13 O SER A 2 0.403 -10.302 2.803 1.00 0.00 O ATOM 14 CB SER A 2 0.071 -10.847 5.878 1.00 0.00 C ATOM 15 OG SER A 2 0.178 -11.940 6.773 1.00 0.00 O ATOM 0 H SER A 2 0.420 -12.893 4.459 1.00 0.00 H new ATOM 0 HA SER A 2 -1.852 -11.157 4.968 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.064 -10.554 5.536 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.353 -9.988 6.398 1.00 0.00 H new ATOM 0 HG SER A 2 0.743 -11.687 7.533 1.00 0.00 H new ATOM 21 N CYS A 3 -1.472 -9.231 3.432 1.00 0.00 N ATOM 22 CA CYS A 3 -1.365 -8.207 2.400 1.00 0.00 C ATOM 23 C CYS A 3 -2.033 -6.913 2.850 1.00 0.00 C ATOM 24 O CYS A 3 -2.753 -6.886 3.848 1.00 0.00 O ATOM 25 CB CYS A 3 -1.998 -8.696 1.094 1.00 0.00 C ATOM 26 SG CYS A 3 -3.763 -9.131 1.231 1.00 0.00 S ATOM 0 H CYS A 3 -2.285 -9.133 4.040 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.307 -8.009 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.885 -7.920 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.447 -9.568 0.742 1.00 0.00 H new ATOM 31 N VAL A 4 -1.790 -5.842 2.105 1.00 0.00 N ATOM 32 CA VAL A 4 -2.362 -4.544 2.415 1.00 0.00 C ATOM 33 C VAL A 4 -3.708 -4.364 1.706 1.00 0.00 C ATOM 34 O VAL A 4 -3.812 -4.612 0.510 1.00 0.00 O ATOM 35 CB VAL A 4 -1.400 -3.421 1.985 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.998 -2.049 2.253 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.065 -3.578 2.693 1.00 0.00 C ATOM 0 H VAL A 4 -1.196 -5.851 1.276 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.520 -4.491 3.492 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.238 -3.502 0.910 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.295 -1.278 1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.928 -1.942 1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.201 -1.942 3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.608 -2.779 2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.217 -3.526 3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.373 -4.542 2.435 1.00 0.00 H new ATOM 47 N PRO A 5 -4.763 -3.922 2.419 1.00 0.00 N ATOM 48 CA PRO A 5 -6.076 -3.723 1.804 1.00 0.00 C ATOM 49 C PRO A 5 -6.058 -2.593 0.778 1.00 0.00 C ATOM 50 O PRO A 5 -5.483 -1.524 1.016 1.00 0.00 O ATOM 51 CB PRO A 5 -6.994 -3.364 2.983 1.00 0.00 C ATOM 52 CG PRO A 5 -6.221 -3.704 4.214 1.00 0.00 C ATOM 53 CD PRO A 5 -4.771 -3.576 3.848 1.00 0.00 C ATOM 0 HA PRO A 5 -6.405 -4.608 1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.258 -2.307 2.966 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.927 -3.926 2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.477 -3.031 5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.450 -4.715 4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.398 -2.567 4.022 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.146 -4.252 4.431 1.00 0.00 H new ATOM 61 N VAL A 6 -6.700 -2.823 -0.362 1.00 0.00 N ATOM 62 CA VAL A 6 -6.761 -1.824 -1.410 1.00 0.00 C ATOM 63 C VAL A 6 -7.394 -0.552 -0.878 1.00 0.00 C ATOM 64 O VAL A 6 -8.207 -0.592 0.043 1.00 0.00 O ATOM 65 CB VAL A 6 -7.537 -2.344 -2.635 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.648 -1.278 -3.714 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.858 -3.586 -3.182 1.00 0.00 C ATOM 0 H VAL A 6 -7.184 -3.694 -0.579 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.743 -1.606 -1.733 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.549 -2.597 -2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.201 -1.677 -4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.173 -0.410 -3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.650 -0.982 -4.037 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.410 -3.951 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.838 -3.342 -3.478 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.838 -4.358 -2.413 1.00 0.00 H new ATOM 77 N ASP A 7 -6.979 0.576 -1.437 1.00 0.00 N ATOM 78 CA ASP A 7 -7.456 1.876 -1.010 1.00 0.00 C ATOM 79 C ASP A 7 -6.853 2.258 0.344 1.00 0.00 C ATOM 80 O ASP A 7 -7.215 3.286 0.916 1.00 0.00 O ATOM 81 CB ASP A 7 -8.984 1.907 -0.943 1.00 0.00 C ATOM 82 CG ASP A 7 -9.630 1.388 -2.212 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.124 1.709 -3.309 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.639 0.660 -2.111 1.00 0.00 O ATOM 0 H ASP A 7 -6.302 0.612 -2.199 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.134 2.609 -1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.320 1.308 -0.097 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.316 2.929 -0.762 1.00 0.00 H new ATOM 89 N GLN A 8 -5.916 1.440 0.856 1.00 0.00 N ATOM 90 CA GLN A 8 -5.276 1.736 2.127 1.00 0.00 C ATOM 91 C GLN A 8 -3.783 1.986 1.925 1.00 0.00 C ATOM 92 O GLN A 8 -3.198 1.515 0.950 1.00 0.00 O ATOM 93 CB GLN A 8 -5.488 0.594 3.121 1.00 0.00 C ATOM 94 CG GLN A 8 -6.935 0.149 3.237 1.00 0.00 C ATOM 95 CD GLN A 8 -7.870 1.290 3.584 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.505 2.202 4.328 1.00 0.00 O ATOM 97 NE2 GLN A 8 -9.084 1.246 3.048 1.00 0.00 N ATOM 0 H GLN A 8 -5.596 0.582 0.407 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.733 2.638 2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.878 -0.257 2.819 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.133 0.908 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.250 -0.300 2.295 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.013 -0.625 4.001 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.344 0.472 2.437 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.757 1.987 3.247 1.00 0.00 H new ATOM 106 N PRO A 9 -3.144 2.745 2.833 1.00 0.00 N ATOM 107 CA PRO A 9 -1.719 3.057 2.721 1.00 0.00 C ATOM 108 C PRO A 9 -0.822 1.837 2.864 1.00 0.00 C ATOM 109 O PRO A 9 -1.069 0.954 3.684 1.00 0.00 O ATOM 110 CB PRO A 9 -1.460 4.038 3.864 1.00 0.00 C ATOM 111 CG PRO A 9 -2.575 3.822 4.830 1.00 0.00 C ATOM 112 CD PRO A 9 -3.757 3.370 4.021 1.00 0.00 C ATOM 0 HA PRO A 9 -1.488 3.458 1.734 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.493 3.851 4.331 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.446 5.067 3.504 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.304 3.073 5.574 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.803 4.740 5.371 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.374 2.662 4.574 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.400 4.207 3.748 1.00 0.00 H new ATOM 120 N CYS A 10 0.231 1.815 2.060 1.00 0.00 N ATOM 121 CA CYS A 10 1.199 0.728 2.080 1.00 0.00 C ATOM 122 C CYS A 10 2.614 1.278 2.198 1.00 0.00 C ATOM 123 O CYS A 10 2.817 2.488 2.295 1.00 0.00 O ATOM 124 CB CYS A 10 1.076 -0.127 0.816 1.00 0.00 C ATOM 125 SG CYS A 10 0.912 0.835 -0.723 1.00 0.00 S ATOM 0 H CYS A 10 0.438 2.546 1.379 1.00 0.00 H new ATOM 0 HA CYS A 10 0.990 0.102 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.953 -0.769 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.210 -0.781 0.916 1.00 0.00 H new ATOM 130 N SER A 11 3.590 0.380 2.186 1.00 0.00 N ATOM 131 CA SER A 11 4.990 0.770 2.288 1.00 0.00 C ATOM 132 C SER A 11 5.850 -0.039 1.322 1.00 0.00 C ATOM 133 O SER A 11 5.454 -1.114 0.874 1.00 0.00 O ATOM 134 CB SER A 11 5.492 0.578 3.721 1.00 0.00 C ATOM 135 OG SER A 11 5.358 1.770 4.474 1.00 0.00 O ATOM 0 H SER A 11 3.438 -0.625 2.106 1.00 0.00 H new ATOM 0 HA SER A 11 5.069 1.824 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.931 -0.224 4.201 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.538 0.270 3.705 1.00 0.00 H new ATOM 0 HG SER A 11 5.684 1.619 5.386 1.00 0.00 H new ATOM 141 N LEU A 12 7.030 0.485 1.008 1.00 0.00 N ATOM 142 CA LEU A 12 7.947 -0.190 0.094 1.00 0.00 C ATOM 143 C LEU A 12 8.691 -1.336 0.786 1.00 0.00 C ATOM 144 O LEU A 12 9.282 -2.186 0.119 1.00 0.00 O ATOM 145 CB LEU A 12 8.951 0.803 -0.503 1.00 0.00 C ATOM 146 CG LEU A 12 9.538 1.828 0.473 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.114 1.138 1.699 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.603 2.662 -0.218 1.00 0.00 C ATOM 0 H LEU A 12 7.374 1.374 1.372 1.00 0.00 H new ATOM 0 HA LEU A 12 7.347 -0.613 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.772 0.239 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.462 1.341 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 12 8.736 2.489 0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.525 1.885 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.327 0.581 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.904 0.452 1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.012 3.386 0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.402 2.011 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.161 3.188 -1.064 1.00 0.00 H new ATOM 160 N ASN A 13 8.667 -1.358 2.119 1.00 0.00 N ATOM 161 CA ASN A 13 9.345 -2.402 2.877 1.00 0.00 C ATOM 162 C ASN A 13 8.352 -3.334 3.580 1.00 0.00 C ATOM 163 O ASN A 13 8.748 -4.148 4.413 1.00 0.00 O ATOM 164 CB ASN A 13 10.285 -1.777 3.908 1.00 0.00 C ATOM 165 CG ASN A 13 9.548 -0.912 4.912 1.00 0.00 C ATOM 166 OD1 ASN A 13 9.305 0.270 4.669 1.00 0.00 O ATOM 167 ND2 ASN A 13 9.188 -1.498 6.048 1.00 0.00 N ATOM 0 H ASN A 13 8.186 -0.665 2.692 1.00 0.00 H new ATOM 0 HA ASN A 13 9.920 -2.999 2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.818 -2.568 4.436 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.034 -1.175 3.394 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.689 -0.965 6.761 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.410 -2.481 6.208 1.00 0.00 H new ATOM 174 N THR A 14 7.065 -3.217 3.247 1.00 0.00 N ATOM 175 CA THR A 14 6.043 -4.055 3.859 1.00 0.00 C ATOM 176 C THR A 14 5.480 -5.050 2.850 1.00 0.00 C ATOM 177 O THR A 14 5.929 -5.114 1.705 1.00 0.00 O ATOM 178 CB THR A 14 4.916 -3.189 4.423 1.00 0.00 C ATOM 179 OG1 THR A 14 4.344 -2.385 3.406 1.00 0.00 O ATOM 180 CG2 THR A 14 5.370 -2.268 5.534 1.00 0.00 C ATOM 0 H THR A 14 6.711 -2.552 2.559 1.00 0.00 H new ATOM 0 HA THR A 14 6.505 -4.614 4.673 1.00 0.00 H new ATOM 0 HB THR A 14 4.187 -3.891 4.828 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.614 -1.851 3.783 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.523 -1.682 5.890 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.772 -2.860 6.356 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.143 -1.598 5.158 1.00 0.00 H new ATOM 188 N GLN A 15 4.494 -5.827 3.286 1.00 0.00 N ATOM 189 CA GLN A 15 3.864 -6.823 2.431 1.00 0.00 C ATOM 190 C GLN A 15 3.111 -6.159 1.277 1.00 0.00 C ATOM 191 O GLN A 15 2.701 -5.003 1.382 1.00 0.00 O ATOM 192 CB GLN A 15 2.906 -7.682 3.255 1.00 0.00 C ATOM 193 CG GLN A 15 3.541 -8.276 4.502 1.00 0.00 C ATOM 194 CD GLN A 15 4.740 -9.149 4.188 1.00 0.00 C ATOM 195 OE1 GLN A 15 5.761 -8.668 3.698 1.00 0.00 O ATOM 196 NE2 GLN A 15 4.620 -10.443 4.468 1.00 0.00 N ATOM 0 H GLN A 15 4.113 -5.784 4.231 1.00 0.00 H new ATOM 0 HA GLN A 15 4.645 -7.455 2.008 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.048 -7.076 3.547 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.527 -8.491 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.848 -7.470 5.168 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.797 -8.866 5.038 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.755 -10.799 4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.393 -11.080 4.277 1.00 0.00 H new ATOM 205 N PRO A 16 2.911 -6.881 0.153 1.00 0.00 N ATOM 206 CA PRO A 16 2.198 -6.340 -1.010 1.00 0.00 C ATOM 207 C PRO A 16 0.745 -6.014 -0.688 1.00 0.00 C ATOM 208 O PRO A 16 0.308 -6.151 0.453 1.00 0.00 O ATOM 209 CB PRO A 16 2.277 -7.467 -2.047 1.00 0.00 C ATOM 210 CG PRO A 16 2.535 -8.702 -1.255 1.00 0.00 C ATOM 211 CD PRO A 16 3.354 -8.271 -0.074 1.00 0.00 C ATOM 0 HA PRO A 16 2.636 -5.403 -1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.349 -7.548 -2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.075 -7.286 -2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.600 -9.163 -0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.068 -9.443 -1.850 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.168 -8.900 0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.422 -8.324 -0.284 1.00 0.00 H new ATOM 219 N CYS A 17 0.000 -5.581 -1.699 1.00 0.00 N ATOM 220 CA CYS A 17 -1.403 -5.236 -1.515 1.00 0.00 C ATOM 221 C CYS A 17 -2.300 -6.456 -1.701 1.00 0.00 C ATOM 222 O CYS A 17 -1.830 -7.547 -2.024 1.00 0.00 O ATOM 223 CB CYS A 17 -1.816 -4.129 -2.487 1.00 0.00 C ATOM 224 SG CYS A 17 -0.787 -2.629 -2.393 1.00 0.00 S ATOM 0 H CYS A 17 0.344 -5.461 -2.652 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.525 -4.874 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.776 -4.520 -3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.853 -3.857 -2.291 1.00 0.00 H new ATOM 229 N CYS A 18 -3.592 -6.254 -1.483 1.00 0.00 N ATOM 230 CA CYS A 18 -4.578 -7.320 -1.610 1.00 0.00 C ATOM 231 C CYS A 18 -5.365 -7.175 -2.907 1.00 0.00 C ATOM 232 O CYS A 18 -5.304 -6.140 -3.570 1.00 0.00 O ATOM 233 CB CYS A 18 -5.537 -7.289 -0.416 1.00 0.00 C ATOM 234 SG CYS A 18 -4.712 -7.336 1.208 1.00 0.00 S ATOM 0 H CYS A 18 -3.985 -5.352 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.052 -8.275 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.145 -6.386 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.218 -8.137 -0.489 1.00 0.00 H new ATOM 239 N ASP A 19 -6.105 -8.219 -3.266 1.00 0.00 N ATOM 240 CA ASP A 19 -6.908 -8.210 -4.487 1.00 0.00 C ATOM 241 C ASP A 19 -6.053 -7.870 -5.706 1.00 0.00 C ATOM 242 O ASP A 19 -6.531 -7.258 -6.661 1.00 0.00 O ATOM 243 CB ASP A 19 -8.054 -7.203 -4.359 1.00 0.00 C ATOM 244 CG ASP A 19 -9.060 -7.603 -3.298 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.649 -8.698 -3.421 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.260 -6.822 -2.344 1.00 0.00 O ATOM 0 H ASP A 19 -6.166 -9.084 -2.729 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.320 -9.209 -4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.646 -6.222 -4.117 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.561 -7.110 -5.319 1.00 0.00 H new ATOM 251 N ASP A 20 -4.787 -8.270 -5.660 1.00 0.00 N ATOM 252 CA ASP A 20 -3.858 -8.011 -6.752 1.00 0.00 C ATOM 253 C ASP A 20 -3.635 -6.514 -6.937 1.00 0.00 C ATOM 254 O ASP A 20 -3.496 -6.030 -8.060 1.00 0.00 O ATOM 255 CB ASP A 20 -4.371 -8.630 -8.053 1.00 0.00 C ATOM 256 CG ASP A 20 -4.659 -10.114 -7.920 1.00 0.00 C ATOM 257 OD1 ASP A 20 -4.726 -10.608 -6.774 1.00 0.00 O ATOM 258 OD2 ASP A 20 -4.815 -10.784 -8.962 1.00 0.00 O ATOM 0 H ASP A 20 -4.380 -8.777 -4.874 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.904 -8.472 -6.495 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.280 -8.114 -8.363 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.633 -8.476 -8.840 1.00 0.00 H new ATOM 263 N ALA A 21 -3.597 -5.785 -5.826 1.00 0.00 N ATOM 264 CA ALA A 21 -3.384 -4.343 -5.866 1.00 0.00 C ATOM 265 C ALA A 21 -1.903 -4.018 -6.012 1.00 0.00 C ATOM 266 O ALA A 21 -1.059 -4.913 -6.028 1.00 0.00 O ATOM 267 CB ALA A 21 -3.945 -3.684 -4.613 1.00 0.00 C ATOM 0 H ALA A 21 -3.711 -6.169 -4.888 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.911 -3.948 -6.735 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.777 -2.608 -4.661 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.015 -3.881 -4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.446 -4.090 -3.733 1.00 0.00 H new ATOM 273 N THR A 22 -1.596 -2.731 -6.113 1.00 0.00 N ATOM 274 CA THR A 22 -0.222 -2.284 -6.255 1.00 0.00 C ATOM 275 C THR A 22 0.024 -1.035 -5.415 1.00 0.00 C ATOM 276 O THR A 22 -0.824 -0.145 -5.345 1.00 0.00 O ATOM 277 CB THR A 22 0.091 -1.999 -7.723 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.130 -3.153 -8.515 1.00 0.00 O ATOM 279 CG2 THR A 22 1.516 -1.551 -7.955 1.00 0.00 C ATOM 0 H THR A 22 -2.285 -1.979 -6.099 1.00 0.00 H new ATOM 0 HA THR A 22 0.437 -3.076 -5.900 1.00 0.00 H new ATOM 0 HB THR A 22 -0.579 -1.188 -8.009 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.074 -2.951 -9.452 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.671 -1.366 -9.018 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.705 -0.635 -7.396 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.201 -2.329 -7.619 1.00 0.00 H new ATOM 287 N CYS A 23 1.192 -0.976 -4.784 1.00 0.00 N ATOM 288 CA CYS A 23 1.552 0.166 -3.955 1.00 0.00 C ATOM 289 C CYS A 23 2.016 1.320 -4.840 1.00 0.00 C ATOM 290 O CYS A 23 3.054 1.231 -5.497 1.00 0.00 O ATOM 291 CB CYS A 23 2.655 -0.231 -2.969 1.00 0.00 C ATOM 292 SG CYS A 23 2.786 0.850 -1.507 1.00 0.00 S ATOM 0 H CYS A 23 1.904 -1.705 -4.831 1.00 0.00 H new ATOM 0 HA CYS A 23 0.679 0.489 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.476 -1.253 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.611 -0.230 -3.493 1.00 0.00 H new ATOM 297 N THR A 24 1.229 2.393 -4.877 1.00 0.00 N ATOM 298 CA THR A 24 1.545 3.548 -5.704 1.00 0.00 C ATOM 299 C THR A 24 1.727 4.811 -4.867 1.00 0.00 C ATOM 300 O THR A 24 1.196 4.932 -3.763 1.00 0.00 O ATOM 301 CB THR A 24 0.439 3.763 -6.746 1.00 0.00 C ATOM 302 OG1 THR A 24 0.419 2.697 -7.680 1.00 0.00 O ATOM 303 CG2 THR A 24 0.580 5.053 -7.531 1.00 0.00 C ATOM 0 H THR A 24 0.366 2.484 -4.341 1.00 0.00 H new ATOM 0 HA THR A 24 2.490 3.347 -6.209 1.00 0.00 H new ATOM 0 HB THR A 24 -0.486 3.811 -6.171 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.293 2.850 -8.336 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.238 5.134 -8.247 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.548 5.901 -6.847 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.531 5.052 -8.064 1.00 0.00 H new ATOM 311 N GLN A 25 2.468 5.753 -5.434 1.00 0.00 N ATOM 312 CA GLN A 25 2.727 7.031 -4.797 1.00 0.00 C ATOM 313 C GLN A 25 1.500 7.934 -4.908 1.00 0.00 C ATOM 314 O GLN A 25 0.926 8.091 -5.987 1.00 0.00 O ATOM 315 CB GLN A 25 3.942 7.696 -5.456 1.00 0.00 C ATOM 316 CG GLN A 25 4.195 9.115 -4.986 1.00 0.00 C ATOM 317 CD GLN A 25 5.582 9.612 -5.340 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.584 8.975 -5.013 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.648 10.756 -6.010 1.00 0.00 N ATOM 0 H GLN A 25 2.906 5.650 -6.350 1.00 0.00 H new ATOM 0 HA GLN A 25 2.940 6.869 -3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.828 7.093 -5.254 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.799 7.701 -6.537 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.452 9.778 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.061 9.164 -3.905 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.792 11.251 -6.260 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.555 11.141 -6.274 1.00 0.00 H new ATOM 328 N GLU A 26 1.106 8.523 -3.788 1.00 0.00 N ATOM 329 CA GLU A 26 -0.050 9.410 -3.755 1.00 0.00 C ATOM 330 C GLU A 26 0.163 10.545 -2.760 1.00 0.00 C ATOM 331 O GLU A 26 1.218 10.647 -2.135 1.00 0.00 O ATOM 332 CB GLU A 26 -1.311 8.625 -3.391 1.00 0.00 C ATOM 333 CG GLU A 26 -1.569 7.439 -4.304 1.00 0.00 C ATOM 334 CD GLU A 26 -2.899 6.767 -4.026 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.856 7.477 -3.650 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.986 5.531 -4.185 1.00 0.00 O ATOM 0 H GLU A 26 1.570 8.403 -2.888 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.174 9.842 -4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.226 8.271 -2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.170 9.295 -3.427 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.544 7.772 -5.342 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.766 6.711 -4.184 1.00 0.00 H new ATOM 343 N ARG A 27 -0.845 11.399 -2.622 1.00 0.00 N ATOM 344 CA ARG A 27 -0.771 12.532 -1.706 1.00 0.00 C ATOM 345 C ARG A 27 -1.732 12.347 -0.536 1.00 0.00 C ATOM 346 O ARG A 27 -2.797 11.747 -0.681 1.00 0.00 O ATOM 347 CB ARG A 27 -1.092 13.833 -2.444 1.00 0.00 C ATOM 348 CG ARG A 27 0.044 14.327 -3.326 1.00 0.00 C ATOM 349 CD ARG A 27 0.159 15.843 -3.294 1.00 0.00 C ATOM 350 NE ARG A 27 -1.028 16.494 -3.846 1.00 0.00 N ATOM 351 CZ ARG A 27 -1.340 16.505 -5.142 1.00 0.00 C ATOM 352 NH1 ARG A 27 -0.557 15.903 -6.032 1.00 0.00 N ATOM 353 NH2 ARG A 27 -2.442 17.121 -5.551 1.00 0.00 N ATOM 0 H ARG A 27 -1.725 11.328 -3.134 1.00 0.00 H new ATOM 0 HA ARG A 27 0.245 12.586 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.980 13.683 -3.059 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.336 14.605 -1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.983 13.883 -2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.120 13.996 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.309 16.174 -2.266 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.038 16.152 -3.860 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.657 16.970 -3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.291 15.427 -5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.805 15.917 -7.021 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.048 17.585 -4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.683 17.131 -6.542 1.00 0.00 H new ATOM 367 N ASN A 28 -1.349 12.868 0.627 1.00 0.00 N ATOM 368 CA ASN A 28 -2.178 12.759 1.822 1.00 0.00 C ATOM 369 C ASN A 28 -2.796 14.106 2.183 1.00 0.00 C ATOM 370 O ASN A 28 -2.641 15.088 1.457 1.00 0.00 O ATOM 371 CB ASN A 28 -1.349 12.231 2.997 1.00 0.00 C ATOM 372 CG ASN A 28 -0.222 13.170 3.381 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.050 14.149 2.687 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.441 12.874 4.492 1.00 0.00 N ATOM 0 H ASN A 28 -0.471 13.369 0.766 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.985 12.057 1.611 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.000 12.079 3.858 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.934 11.258 2.736 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.210 13.469 4.801 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.181 12.052 5.037 1.00 0.00 H new ATOM 381 N GLU A 29 -3.497 14.144 3.312 1.00 0.00 N ATOM 382 CA GLU A 29 -4.139 15.370 3.772 1.00 0.00 C ATOM 383 C GLU A 29 -3.102 16.444 4.083 1.00 0.00 C ATOM 384 O GLU A 29 -3.365 17.637 3.933 1.00 0.00 O ATOM 385 CB GLU A 29 -4.988 15.088 5.013 1.00 0.00 C ATOM 386 CG GLU A 29 -6.343 14.477 4.698 1.00 0.00 C ATOM 387 CD GLU A 29 -7.026 13.907 5.926 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.329 13.290 6.759 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.256 14.078 6.054 1.00 0.00 O ATOM 0 H GLU A 29 -3.635 13.340 3.925 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.784 15.736 2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.440 14.415 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.137 16.019 5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.984 15.236 4.250 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.218 13.687 3.957 1.00 0.00 H new ATOM 396 N ASN A 30 -1.922 16.013 4.518 1.00 0.00 N ATOM 397 CA ASN A 30 -0.845 16.939 4.851 1.00 0.00 C ATOM 398 C ASN A 30 -0.200 17.504 3.589 1.00 0.00 C ATOM 399 O ASN A 30 0.306 18.625 3.589 1.00 0.00 O ATOM 400 CB ASN A 30 0.210 16.238 5.708 1.00 0.00 C ATOM 401 CG ASN A 30 -0.341 15.778 7.043 1.00 0.00 C ATOM 402 OD1 ASN A 30 -0.687 14.499 7.132 1.00 0.00 O flip ATOM 403 ND2 ASN A 30 -0.453 16.563 7.985 1.00 0.00 N flip ATOM 0 H ASN A 30 -1.687 15.029 4.648 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.273 17.766 5.417 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.603 15.378 5.165 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.046 16.917 5.878 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.175 17.538 7.872 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.824 16.238 8.878 1.00 0.00 H new ATOM 410 N GLY A 31 -0.221 16.721 2.514 1.00 0.00 N ATOM 411 CA GLY A 31 0.367 17.166 1.263 1.00 0.00 C ATOM 412 C GLY A 31 1.708 16.510 0.959 1.00 0.00 C ATOM 413 O GLY A 31 2.338 16.831 -0.048 1.00 0.00 O ATOM 0 H GLY A 31 -0.634 15.789 2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.326 16.954 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.499 18.247 1.296 1.00 0.00 H new ATOM 417 N HIS A 32 2.147 15.594 1.820 1.00 0.00 N ATOM 418 CA HIS A 32 3.416 14.906 1.617 1.00 0.00 C ATOM 419 C HIS A 32 3.215 13.639 0.789 1.00 0.00 C ATOM 420 O HIS A 32 2.115 13.089 0.739 1.00 0.00 O ATOM 421 CB HIS A 32 4.058 14.567 2.968 1.00 0.00 C ATOM 422 CG HIS A 32 5.378 15.241 3.188 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.496 16.528 3.669 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.642 14.798 2.990 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.775 16.849 3.755 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.491 15.816 3.350 1.00 0.00 N ATOM 0 H HIS A 32 1.643 15.313 2.661 1.00 0.00 H new ATOM 0 HA HIS A 32 4.085 15.570 1.069 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.375 14.853 3.768 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.194 13.488 3.036 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.929 13.825 2.618 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.168 17.795 4.098 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.510 15.780 3.311 1.00 0.00 H new ATOM 435 N THR A 33 4.281 13.182 0.141 1.00 0.00 N ATOM 436 CA THR A 33 4.210 11.981 -0.684 1.00 0.00 C ATOM 437 C THR A 33 3.983 10.742 0.172 1.00 0.00 C ATOM 438 O THR A 33 4.664 10.533 1.177 1.00 0.00 O ATOM 439 CB THR A 33 5.489 11.817 -1.505 1.00 0.00 C ATOM 440 OG1 THR A 33 5.739 12.974 -2.282 1.00 0.00 O ATOM 441 CG2 THR A 33 5.444 10.631 -2.446 1.00 0.00 C ATOM 0 H THR A 33 5.201 13.622 0.170 1.00 0.00 H new ATOM 0 HA THR A 33 3.364 12.093 -1.362 1.00 0.00 H new ATOM 0 HB THR A 33 6.283 11.654 -0.776 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.562 12.850 -2.798 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.381 10.570 -2.999 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.302 9.716 -1.871 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.617 10.753 -3.145 1.00 0.00 H new ATOM 449 N VAL A 34 3.022 9.922 -0.236 1.00 0.00 N ATOM 450 CA VAL A 34 2.699 8.698 0.486 1.00 0.00 C ATOM 451 C VAL A 34 2.517 7.534 -0.477 1.00 0.00 C ATOM 452 O VAL A 34 2.538 7.712 -1.694 1.00 0.00 O ATOM 453 CB VAL A 34 1.417 8.860 1.323 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.647 9.829 2.474 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.263 9.327 0.448 1.00 0.00 C ATOM 0 H VAL A 34 2.451 10.084 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 34 3.535 8.492 1.155 1.00 0.00 H new ATOM 0 HB VAL A 34 1.156 7.889 1.743 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.729 9.930 3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.442 9.449 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.935 10.803 2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.634 9.436 1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.514 10.287 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.082 8.593 -0.337 1.00 0.00 H new ATOM 465 N TYR A 35 2.341 6.342 0.074 1.00 0.00 N ATOM 466 CA TYR A 35 2.154 5.143 -0.738 1.00 0.00 C ATOM 467 C TYR A 35 0.835 4.462 -0.391 1.00 0.00 C ATOM 468 O TYR A 35 0.576 4.147 0.771 1.00 0.00 O ATOM 469 CB TYR A 35 3.317 4.171 -0.529 1.00 0.00 C ATOM 470 CG TYR A 35 4.675 4.840 -0.486 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.212 5.435 -1.621 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.416 4.876 0.688 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.450 6.046 -1.587 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.655 5.486 0.729 1.00 0.00 C ATOM 475 CZ TYR A 35 7.168 6.069 -0.409 1.00 0.00 C ATOM 476 OH TYR A 35 8.401 6.678 -0.372 1.00 0.00 O ATOM 0 H TYR A 35 2.323 6.177 1.080 1.00 0.00 H new ATOM 0 HA TYR A 35 2.128 5.440 -1.786 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.161 3.628 0.403 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.311 3.434 -1.332 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.652 5.419 -2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.018 4.420 1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.854 6.504 -2.478 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.219 5.506 1.650 1.00 0.00 H new ATOM 0 HH TYR A 35 8.774 6.608 0.532 1.00 0.00 H new ATOM 486 N TYR A 36 -0.004 4.245 -1.402 1.00 0.00 N ATOM 487 CA TYR A 36 -1.300 3.608 -1.192 1.00 0.00 C ATOM 488 C TYR A 36 -1.478 2.388 -2.093 1.00 0.00 C ATOM 489 O TYR A 36 -0.726 2.190 -3.046 1.00 0.00 O ATOM 490 CB TYR A 36 -2.428 4.612 -1.443 1.00 0.00 C ATOM 491 CG TYR A 36 -2.911 5.304 -0.188 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.213 6.379 0.349 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.065 4.881 0.460 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.652 7.012 1.496 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.510 5.510 1.607 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.800 6.575 2.121 1.00 0.00 C ATOM 497 OH TYR A 36 -4.240 7.204 3.263 1.00 0.00 O ATOM 0 H TYR A 36 0.190 4.500 -2.370 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.340 3.270 -0.157 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.083 5.364 -2.153 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.267 4.095 -1.909 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.313 6.725 -0.138 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.623 4.047 0.061 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.098 7.846 1.901 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.409 5.169 2.099 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.063 6.774 3.577 1.00 0.00 H new ATOM 507 N CYS A 37 -2.477 1.573 -1.773 1.00 0.00 N ATOM 508 CA CYS A 37 -2.764 0.363 -2.541 1.00 0.00 C ATOM 509 C CYS A 37 -3.931 0.588 -3.494 1.00 0.00 C ATOM 510 O CYS A 37 -4.956 1.154 -3.117 1.00 0.00 O ATOM 511 CB CYS A 37 -3.081 -0.802 -1.600 1.00 0.00 C ATOM 512 SG CYS A 37 -1.606 -1.574 -0.863 1.00 0.00 S ATOM 0 H CYS A 37 -3.105 1.728 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.878 0.118 -3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.730 -0.445 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.640 -1.559 -2.150 1.00 0.00 H new ATOM 517 N ARG A 38 -3.763 0.145 -4.737 1.00 0.00 N ATOM 518 CA ARG A 38 -4.794 0.301 -5.752 1.00 0.00 C ATOM 519 C ARG A 38 -5.056 -1.018 -6.466 1.00 0.00 C ATOM 520 O ARG A 38 -4.134 -1.663 -6.964 1.00 0.00 O ATOM 521 CB ARG A 38 -4.383 1.370 -6.765 1.00 0.00 C ATOM 522 CG ARG A 38 -4.078 2.717 -6.135 1.00 0.00 C ATOM 523 CD ARG A 38 -5.326 3.345 -5.536 1.00 0.00 C ATOM 524 NE ARG A 38 -5.260 4.805 -5.546 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.191 5.599 -5.016 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.268 5.083 -4.433 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.044 6.915 -5.071 1.00 0.00 N ATOM 0 H ARG A 38 -2.919 -0.326 -5.064 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.713 0.614 -5.257 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.504 1.025 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.182 1.493 -7.496 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.322 2.595 -5.359 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.658 3.385 -6.887 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.202 3.017 -6.096 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.453 2.994 -4.512 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.451 5.244 -5.986 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.388 4.071 -4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.974 5.699 -4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.220 7.318 -5.518 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.754 7.525 -4.666 1.00 0.00 H new ATOM 541 N ALA A 39 -6.321 -1.410 -6.511 1.00 0.00 N ATOM 542 CA ALA A 39 -6.714 -2.652 -7.163 1.00 0.00 C ATOM 543 C ALA A 39 -6.535 -2.558 -8.675 1.00 0.00 C ATOM 544 O ALA A 39 -7.272 -1.773 -9.309 1.00 0.00 O ATOM 545 CB ALA A 39 -8.156 -2.994 -6.821 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.659 -3.268 -9.211 1.00 0.00 O ATOM 0 H ALA A 39 -7.095 -0.885 -6.103 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.066 -3.448 -6.795 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.436 -3.924 -7.315 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.256 -3.112 -5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.811 -2.191 -7.161 1.00 0.00 H new TER 552 ALA A 39