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 Single : A 1 GLY N :NH3+ -119:sc= 0.0784 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.47 K(o=-1.5,f=-5.9!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -3.1 X(o=-3.1,f=-3) USER MOD Single : A 14 THR OG1 : rot -19:sc= 0.41 USER MOD Single : A 15 GLN : amide:sc= -0.372 K(o=-0.37,f=-2!) 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 :FLIP amide:sc= -2.51! C(o=-3.1!,f=-2.5!) USER MOD Single : A 28 ASN : amide:sc= 0.279 K(o=0.28,f=-15!) USER MOD Single : A 30 ASN : amide:sc=-0.00725 K(o=-0.0072,f=-0.55) USER MOD Single : A 32 HIS : no HD1:sc= -0.0312 X(o=-0.031,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 -3.003 -15.655 4.881 1.00 0.00 N ATOM 2 CA GLY A 1 -1.986 -14.721 4.325 1.00 0.00 C ATOM 3 C GLY A 1 -2.124 -13.317 4.880 1.00 0.00 C ATOM 4 O GLY A 1 -3.060 -13.026 5.625 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.525 -16.426 5.389 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.624 -15.141 5.538 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.571 -16.051 4.105 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.989 -15.100 4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.080 -14.690 3.240 1.00 0.00 H new ATOM 10 N SER A 2 -1.187 -12.446 4.517 1.00 0.00 N ATOM 11 CA SER A 2 -1.208 -11.065 4.985 1.00 0.00 C ATOM 12 C SER A 2 -0.891 -10.099 3.846 1.00 0.00 C ATOM 13 O SER A 2 0.112 -10.254 3.150 1.00 0.00 O ATOM 14 CB SER A 2 -0.202 -10.874 6.123 1.00 0.00 C ATOM 15 OG SER A 2 -0.474 -9.691 6.853 1.00 0.00 O ATOM 0 H SER A 2 -0.406 -12.672 3.902 1.00 0.00 H new ATOM 0 HA SER A 2 -2.211 -10.849 5.354 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.238 -11.734 6.792 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.808 -10.829 5.716 1.00 0.00 H new ATOM 0 HG SER A 2 0.182 -9.594 7.575 1.00 0.00 H new ATOM 21 N CYS A 3 -1.753 -9.104 3.664 1.00 0.00 N ATOM 22 CA CYS A 3 -1.566 -8.113 2.614 1.00 0.00 C ATOM 23 C CYS A 3 -2.213 -6.788 3.000 1.00 0.00 C ATOM 24 O CYS A 3 -2.977 -6.717 3.963 1.00 0.00 O ATOM 25 CB CYS A 3 -2.151 -8.615 1.290 1.00 0.00 C ATOM 26 SG CYS A 3 -3.930 -9.010 1.356 1.00 0.00 S ATOM 0 H CYS A 3 -2.589 -8.964 4.232 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.495 -7.954 2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.987 -7.857 0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.605 -9.506 0.979 1.00 0.00 H new ATOM 31 N VAL A 4 -1.905 -5.744 2.243 1.00 0.00 N ATOM 32 CA VAL A 4 -2.453 -4.425 2.498 1.00 0.00 C ATOM 33 C VAL A 4 -3.785 -4.242 1.764 1.00 0.00 C ATOM 34 O VAL A 4 -3.874 -4.520 0.572 1.00 0.00 O ATOM 35 CB VAL A 4 -1.461 -3.338 2.048 1.00 0.00 C ATOM 36 CG1 VAL A 4 -2.027 -1.945 2.283 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.137 -3.517 2.770 1.00 0.00 C ATOM 0 H VAL A 4 -1.274 -5.789 1.443 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.626 -4.331 3.570 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.293 -3.444 0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.304 -1.198 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.951 -1.828 1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.232 -1.810 3.345 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.561 -2.744 2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.295 -3.436 3.845 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.275 -4.499 2.536 1.00 0.00 H new ATOM 47 N PRO A 5 -4.842 -3.766 2.448 1.00 0.00 N ATOM 48 CA PRO A 5 -6.143 -3.562 1.811 1.00 0.00 C ATOM 49 C PRO A 5 -6.096 -2.446 0.773 1.00 0.00 C ATOM 50 O PRO A 5 -5.505 -1.385 1.004 1.00 0.00 O ATOM 51 CB PRO A 5 -7.076 -3.179 2.971 1.00 0.00 C ATOM 52 CG PRO A 5 -6.320 -3.492 4.220 1.00 0.00 C ATOM 53 CD PRO A 5 -4.865 -3.383 3.869 1.00 0.00 C ATOM 0 HA PRO A 5 -6.474 -4.451 1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.340 -2.122 2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.008 -3.743 2.926 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.581 -2.796 5.017 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.560 -4.493 4.579 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.487 -2.372 4.021 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.251 -4.048 4.477 1.00 0.00 H new ATOM 61 N VAL A 6 -6.733 -2.677 -0.372 1.00 0.00 N ATOM 62 CA VAL A 6 -6.765 -1.686 -1.429 1.00 0.00 C ATOM 63 C VAL A 6 -7.378 -0.397 -0.914 1.00 0.00 C ATOM 64 O VAL A 6 -8.203 -0.414 0.000 1.00 0.00 O ATOM 65 CB VAL A 6 -7.540 -2.201 -2.657 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.614 -1.145 -3.748 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.883 -3.463 -3.183 1.00 0.00 C ATOM 0 H VAL A 6 -7.231 -3.541 -0.586 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.740 -1.491 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.561 -2.428 -2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.167 -1.540 -4.600 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.122 -0.260 -3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.606 -0.876 -4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.433 -3.825 -4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.854 -3.245 -3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.889 -4.227 -2.406 1.00 0.00 H new ATOM 77 N ASP A 7 -6.934 0.717 -1.476 1.00 0.00 N ATOM 78 CA ASP A 7 -7.387 2.032 -1.063 1.00 0.00 C ATOM 79 C ASP A 7 -6.776 2.416 0.288 1.00 0.00 C ATOM 80 O ASP A 7 -7.112 3.462 0.844 1.00 0.00 O ATOM 81 CB ASP A 7 -8.914 2.094 -0.997 1.00 0.00 C ATOM 82 CG ASP A 7 -9.570 1.567 -2.259 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.545 2.282 -3.284 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.109 0.441 -2.223 1.00 0.00 O ATOM 0 H ASP A 7 -6.249 0.732 -2.232 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.052 2.750 -1.811 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.262 1.515 -0.141 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.226 3.125 -0.832 1.00 0.00 H new ATOM 89 N GLN A 8 -5.863 1.581 0.814 1.00 0.00 N ATOM 90 CA GLN A 8 -5.218 1.875 2.081 1.00 0.00 C ATOM 91 C GLN A 8 -3.722 2.107 1.875 1.00 0.00 C ATOM 92 O GLN A 8 -3.147 1.630 0.897 1.00 0.00 O ATOM 93 CB GLN A 8 -5.442 0.740 3.080 1.00 0.00 C ATOM 94 CG GLN A 8 -6.895 0.313 3.197 1.00 0.00 C ATOM 95 CD GLN A 8 -7.810 1.460 3.581 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.211 2.260 2.735 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.144 1.547 4.863 1.00 0.00 N ATOM 0 H GLN A 8 -5.565 0.709 0.378 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.663 2.784 2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.842 -0.120 2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.084 1.054 4.060 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.224 -0.107 2.247 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.979 -0.479 3.942 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.789 0.862 5.530 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.756 2.299 5.181 1.00 0.00 H new ATOM 106 N PRO A 9 -3.069 2.856 2.781 1.00 0.00 N ATOM 107 CA PRO A 9 -1.640 3.152 2.662 1.00 0.00 C ATOM 108 C PRO A 9 -0.752 1.925 2.811 1.00 0.00 C ATOM 109 O PRO A 9 -1.006 1.046 3.635 1.00 0.00 O ATOM 110 CB PRO A 9 -1.369 4.139 3.795 1.00 0.00 C ATOM 111 CG PRO A 9 -2.477 3.933 4.771 1.00 0.00 C ATOM 112 CD PRO A 9 -3.668 3.489 3.972 1.00 0.00 C ATOM 0 HA PRO A 9 -1.409 3.542 1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.399 3.952 4.256 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.354 5.165 3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.206 3.183 5.514 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.694 4.854 5.313 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.287 2.787 4.531 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.306 4.330 3.701 1.00 0.00 H new ATOM 120 N CYS A 10 0.301 1.893 2.008 1.00 0.00 N ATOM 121 CA CYS A 10 1.265 0.802 2.028 1.00 0.00 C ATOM 122 C CYS A 10 2.686 1.353 2.072 1.00 0.00 C ATOM 123 O CYS A 10 2.891 2.565 2.127 1.00 0.00 O ATOM 124 CB CYS A 10 1.092 -0.092 0.800 1.00 0.00 C ATOM 125 SG CYS A 10 0.954 0.819 -0.771 1.00 0.00 S ATOM 0 H CYS A 10 0.511 2.621 1.325 1.00 0.00 H new ATOM 0 HA CYS A 10 1.087 0.205 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.940 -0.774 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.200 -0.704 0.932 1.00 0.00 H new ATOM 130 N SER A 11 3.662 0.456 2.046 1.00 0.00 N ATOM 131 CA SER A 11 5.065 0.850 2.079 1.00 0.00 C ATOM 132 C SER A 11 5.908 -0.073 1.206 1.00 0.00 C ATOM 133 O SER A 11 5.571 -1.241 1.011 1.00 0.00 O ATOM 134 CB SER A 11 5.587 0.840 3.517 1.00 0.00 C ATOM 135 OG SER A 11 5.576 2.143 4.072 1.00 0.00 O ATOM 0 H SER A 11 3.508 -0.551 2.002 1.00 0.00 H new ATOM 0 HA SER A 11 5.144 1.863 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.972 0.177 4.126 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.601 0.442 3.536 1.00 0.00 H new ATOM 0 HG SER A 11 5.912 2.110 4.992 1.00 0.00 H new ATOM 141 N LEU A 12 7.004 0.462 0.680 1.00 0.00 N ATOM 142 CA LEU A 12 7.898 -0.309 -0.179 1.00 0.00 C ATOM 143 C LEU A 12 8.609 -1.421 0.596 1.00 0.00 C ATOM 144 O LEU A 12 9.096 -2.381 0.001 1.00 0.00 O ATOM 145 CB LEU A 12 8.930 0.605 -0.854 1.00 0.00 C ATOM 146 CG LEU A 12 9.646 1.607 0.061 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.405 0.890 1.167 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.592 2.476 -0.753 1.00 0.00 C ATOM 0 H LEU A 12 7.296 1.427 0.833 1.00 0.00 H new ATOM 0 HA LEU A 12 7.282 -0.775 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.683 -0.022 -1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.429 1.161 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 12 8.893 2.243 0.526 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.903 1.623 1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.708 0.306 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.149 0.226 0.727 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.095 3.183 -0.093 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.334 1.846 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.026 3.023 -1.507 1.00 0.00 H new ATOM 160 N ASN A 13 8.670 -1.288 1.920 1.00 0.00 N ATOM 161 CA ASN A 13 9.327 -2.287 2.754 1.00 0.00 C ATOM 162 C ASN A 13 8.315 -3.130 3.535 1.00 0.00 C ATOM 163 O ASN A 13 8.696 -3.890 4.426 1.00 0.00 O ATOM 164 CB ASN A 13 10.294 -1.609 3.727 1.00 0.00 C ATOM 165 CG ASN A 13 11.564 -1.139 3.046 1.00 0.00 C ATOM 166 OD1 ASN A 13 12.124 -1.838 2.200 1.00 0.00 O ATOM 167 ND2 ASN A 13 12.027 0.050 3.412 1.00 0.00 N ATOM 0 H ASN A 13 8.274 -0.501 2.434 1.00 0.00 H new ATOM 0 HA ASN A 13 9.880 -2.953 2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.798 -0.757 4.193 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.550 -2.306 4.526 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.879 0.418 2.988 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.531 0.596 4.117 1.00 0.00 H new ATOM 174 N THR A 14 7.029 -3.000 3.205 1.00 0.00 N ATOM 175 CA THR A 14 5.992 -3.759 3.888 1.00 0.00 C ATOM 176 C THR A 14 5.391 -4.811 2.963 1.00 0.00 C ATOM 177 O THR A 14 5.827 -4.973 1.822 1.00 0.00 O ATOM 178 CB THR A 14 4.897 -2.820 4.395 1.00 0.00 C ATOM 179 OG1 THR A 14 4.359 -2.054 3.332 1.00 0.00 O ATOM 180 CG2 THR A 14 5.384 -1.856 5.454 1.00 0.00 C ATOM 0 H THR A 14 6.686 -2.379 2.472 1.00 0.00 H new ATOM 0 HA THR A 14 6.446 -4.268 4.738 1.00 0.00 H new ATOM 0 HB THR A 14 4.140 -3.469 4.835 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.982 -2.061 2.576 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.560 -1.218 5.772 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.760 -2.416 6.310 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.184 -1.239 5.044 1.00 0.00 H new ATOM 188 N GLN A 15 4.389 -5.523 3.462 1.00 0.00 N ATOM 189 CA GLN A 15 3.725 -6.563 2.686 1.00 0.00 C ATOM 190 C GLN A 15 3.017 -5.967 1.468 1.00 0.00 C ATOM 191 O GLN A 15 2.655 -4.790 1.471 1.00 0.00 O ATOM 192 CB GLN A 15 2.710 -7.312 3.555 1.00 0.00 C ATOM 193 CG GLN A 15 3.201 -7.600 4.968 1.00 0.00 C ATOM 194 CD GLN A 15 2.374 -6.904 6.031 1.00 0.00 C ATOM 195 OE1 GLN A 15 1.228 -6.522 5.793 1.00 0.00 O ATOM 196 NE2 GLN A 15 2.953 -6.735 7.214 1.00 0.00 N ATOM 0 H GLN A 15 4.017 -5.399 4.404 1.00 0.00 H new ATOM 0 HA GLN A 15 4.487 -7.262 2.341 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.793 -6.726 3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.456 -8.255 3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.179 -8.676 5.143 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.240 -7.284 5.058 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.905 -7.067 7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.446 -6.273 7.969 1.00 0.00 H new ATOM 205 N PRO A 16 2.801 -6.771 0.407 1.00 0.00 N ATOM 206 CA PRO A 16 2.123 -6.299 -0.805 1.00 0.00 C ATOM 207 C PRO A 16 0.667 -5.942 -0.534 1.00 0.00 C ATOM 208 O PRO A 16 0.204 -6.019 0.603 1.00 0.00 O ATOM 209 CB PRO A 16 2.216 -7.490 -1.763 1.00 0.00 C ATOM 210 CG PRO A 16 2.395 -8.677 -0.881 1.00 0.00 C ATOM 211 CD PRO A 16 3.184 -8.195 0.303 1.00 0.00 C ATOM 0 HA PRO A 16 2.577 -5.391 -1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.315 -7.581 -2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.054 -7.379 -2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.432 -9.081 -0.570 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.922 -9.475 -1.403 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.930 -8.747 1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.256 -8.313 0.147 1.00 0.00 H new ATOM 219 N CYS A 17 -0.051 -5.549 -1.580 1.00 0.00 N ATOM 220 CA CYS A 17 -1.454 -5.182 -1.439 1.00 0.00 C ATOM 221 C CYS A 17 -2.360 -6.395 -1.610 1.00 0.00 C ATOM 222 O CYS A 17 -1.898 -7.499 -1.897 1.00 0.00 O ATOM 223 CB CYS A 17 -1.828 -4.098 -2.451 1.00 0.00 C ATOM 224 SG CYS A 17 -0.791 -2.603 -2.360 1.00 0.00 S ATOM 0 H CYS A 17 0.313 -5.477 -2.530 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.597 -4.790 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.758 -4.515 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.869 -3.815 -2.295 1.00 0.00 H new ATOM 229 N CYS A 18 -3.654 -6.174 -1.421 1.00 0.00 N ATOM 230 CA CYS A 18 -4.648 -7.232 -1.539 1.00 0.00 C ATOM 231 C CYS A 18 -5.407 -7.116 -2.856 1.00 0.00 C ATOM 232 O CYS A 18 -5.336 -6.093 -3.536 1.00 0.00 O ATOM 233 CB CYS A 18 -5.630 -7.163 -0.366 1.00 0.00 C ATOM 234 SG CYS A 18 -4.840 -7.196 1.276 1.00 0.00 S ATOM 0 H CYS A 18 -4.043 -5.261 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.131 -8.191 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.220 -6.251 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.325 -8.000 -0.439 1.00 0.00 H new ATOM 239 N ASP A 19 -6.131 -8.170 -3.211 1.00 0.00 N ATOM 240 CA ASP A 19 -6.906 -8.188 -4.450 1.00 0.00 C ATOM 241 C ASP A 19 -6.022 -7.879 -5.658 1.00 0.00 C ATOM 242 O ASP A 19 -6.481 -7.311 -6.648 1.00 0.00 O ATOM 243 CB ASP A 19 -8.051 -7.177 -4.373 1.00 0.00 C ATOM 244 CG ASP A 19 -9.028 -7.498 -3.259 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.818 -8.453 -3.418 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.004 -6.795 -2.227 1.00 0.00 O ATOM 0 H ASP A 19 -6.199 -9.025 -2.659 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.318 -9.190 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.642 -6.179 -4.218 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.582 -7.159 -5.325 1.00 0.00 H new ATOM 251 N ASP A 20 -4.750 -8.258 -5.562 1.00 0.00 N ATOM 252 CA ASP A 20 -3.793 -8.023 -6.640 1.00 0.00 C ATOM 253 C ASP A 20 -3.571 -6.530 -6.858 1.00 0.00 C ATOM 254 O ASP A 20 -3.394 -6.077 -7.989 1.00 0.00 O ATOM 255 CB ASP A 20 -4.270 -8.678 -7.938 1.00 0.00 C ATOM 256 CG ASP A 20 -3.178 -8.747 -8.988 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.413 -9.734 -8.984 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.087 -7.812 -9.812 1.00 0.00 O ATOM 0 H ASP A 20 -4.358 -8.730 -4.747 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.844 -8.473 -6.348 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.627 -9.685 -7.723 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.116 -8.117 -8.335 1.00 0.00 H new ATOM 263 N ALA A 21 -3.573 -5.771 -5.768 1.00 0.00 N ATOM 264 CA ALA A 21 -3.363 -4.330 -5.841 1.00 0.00 C ATOM 265 C ALA A 21 -1.882 -4.004 -5.986 1.00 0.00 C ATOM 266 O ALA A 21 -1.034 -4.896 -5.953 1.00 0.00 O ATOM 267 CB ALA A 21 -3.936 -3.642 -4.608 1.00 0.00 C ATOM 0 H ALA A 21 -3.718 -6.129 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.885 -3.958 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.770 -2.567 -4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.006 -3.840 -4.545 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.443 -4.026 -3.715 1.00 0.00 H new ATOM 273 N THR A 22 -1.578 -2.722 -6.145 1.00 0.00 N ATOM 274 CA THR A 22 -0.201 -2.279 -6.294 1.00 0.00 C ATOM 275 C THR A 22 0.062 -1.036 -5.451 1.00 0.00 C ATOM 276 O THR A 22 -0.773 -0.134 -5.380 1.00 0.00 O ATOM 277 CB THR A 22 0.102 -1.986 -7.763 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.148 -3.126 -8.564 1.00 0.00 O ATOM 279 CG2 THR A 22 1.532 -1.560 -8.004 1.00 0.00 C ATOM 0 H THR A 22 -2.268 -1.972 -6.174 1.00 0.00 H new ATOM 0 HA THR A 22 0.454 -3.078 -5.946 1.00 0.00 H new ATOM 0 HB THR A 22 -0.557 -1.161 -8.035 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.050 -2.918 -9.501 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.680 -1.368 -9.067 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.742 -0.652 -7.438 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.207 -2.353 -7.681 1.00 0.00 H new ATOM 287 N CYS A 23 1.230 -0.995 -4.819 1.00 0.00 N ATOM 288 CA CYS A 23 1.608 0.141 -3.989 1.00 0.00 C ATOM 289 C CYS A 23 2.098 1.284 -4.875 1.00 0.00 C ATOM 290 O CYS A 23 3.134 1.169 -5.530 1.00 0.00 O ATOM 291 CB CYS A 23 2.699 -0.275 -2.998 1.00 0.00 C ATOM 292 SG CYS A 23 2.836 0.801 -1.533 1.00 0.00 S ATOM 0 H CYS A 23 1.930 -1.735 -4.866 1.00 0.00 H new ATOM 0 HA CYS A 23 0.740 0.481 -3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.503 -1.295 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.658 -0.287 -3.516 1.00 0.00 H new ATOM 297 N THR A 24 1.334 2.374 -4.919 1.00 0.00 N ATOM 298 CA THR A 24 1.681 3.515 -5.753 1.00 0.00 C ATOM 299 C THR A 24 1.826 4.798 -4.937 1.00 0.00 C ATOM 300 O THR A 24 1.252 4.942 -3.857 1.00 0.00 O ATOM 301 CB THR A 24 0.616 3.704 -6.843 1.00 0.00 C ATOM 302 OG1 THR A 24 0.647 2.628 -7.762 1.00 0.00 O ATOM 303 CG2 THR A 24 0.770 4.988 -7.638 1.00 0.00 C ATOM 0 H THR A 24 0.472 2.488 -4.386 1.00 0.00 H new ATOM 0 HA THR A 24 2.648 3.308 -6.212 1.00 0.00 H new ATOM 0 HB THR A 24 -0.331 3.747 -6.306 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.039 2.764 -8.448 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.019 5.049 -8.388 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.698 5.843 -6.966 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.742 4.996 -8.132 1.00 0.00 H new ATOM 311 N GLN A 25 2.587 5.731 -5.496 1.00 0.00 N ATOM 312 CA GLN A 25 2.819 7.025 -4.880 1.00 0.00 C ATOM 313 C GLN A 25 1.581 7.908 -5.024 1.00 0.00 C ATOM 314 O GLN A 25 1.010 8.024 -6.108 1.00 0.00 O ATOM 315 CB GLN A 25 4.030 7.696 -5.536 1.00 0.00 C ATOM 316 CG GLN A 25 4.274 9.116 -5.059 1.00 0.00 C ATOM 317 CD GLN A 25 5.676 9.605 -5.366 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.672 8.953 -4.778 1.00 0.00 O flip ATOM 319 NE2 GLN A 25 5.862 10.557 -6.124 1.00 0.00 N flip ATOM 0 H GLN A 25 3.060 5.608 -6.391 1.00 0.00 H new ATOM 0 HA GLN A 25 3.021 6.885 -3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.919 7.097 -5.336 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.888 7.705 -6.617 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.551 9.782 -5.529 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.103 9.168 -3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.067 11.029 -6.554 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.811 10.874 -6.322 1.00 0.00 H new ATOM 328 N GLU A 26 1.177 8.527 -3.923 1.00 0.00 N ATOM 329 CA GLU A 26 0.010 9.400 -3.919 1.00 0.00 C ATOM 330 C GLU A 26 0.156 10.491 -2.862 1.00 0.00 C ATOM 331 O GLU A 26 1.157 10.544 -2.146 1.00 0.00 O ATOM 332 CB GLU A 26 -1.259 8.587 -3.662 1.00 0.00 C ATOM 333 CG GLU A 26 -1.393 7.373 -4.566 1.00 0.00 C ATOM 334 CD GLU A 26 -2.669 6.595 -4.312 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.699 7.227 -3.998 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.638 5.351 -4.425 1.00 0.00 O ATOM 0 H GLU A 26 1.641 8.441 -3.019 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.066 9.874 -4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.267 8.259 -2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.128 9.231 -3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.370 7.695 -5.607 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.536 6.717 -4.416 1.00 0.00 H new ATOM 343 N ARG A 27 -0.846 11.358 -2.769 1.00 0.00 N ATOM 344 CA ARG A 27 -0.826 12.447 -1.800 1.00 0.00 C ATOM 345 C ARG A 27 -1.752 12.148 -0.626 1.00 0.00 C ATOM 346 O ARG A 27 -2.807 11.537 -0.793 1.00 0.00 O ATOM 347 CB ARG A 27 -1.239 13.758 -2.470 1.00 0.00 C ATOM 348 CG ARG A 27 -0.210 14.285 -3.457 1.00 0.00 C ATOM 349 CD ARG A 27 0.926 15.003 -2.746 1.00 0.00 C ATOM 350 NE ARG A 27 1.489 16.080 -3.559 1.00 0.00 N ATOM 351 CZ ARG A 27 2.662 16.664 -3.315 1.00 0.00 C ATOM 352 NH1 ARG A 27 3.408 16.283 -2.283 1.00 0.00 N ATOM 353 NH2 ARG A 27 3.093 17.636 -4.108 1.00 0.00 N ATOM 0 H ARG A 27 -1.682 11.328 -3.353 1.00 0.00 H new ATOM 0 HA ARG A 27 0.191 12.545 -1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.186 13.609 -2.989 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.412 14.511 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.191 13.458 -4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.692 14.968 -4.157 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.562 15.413 -1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.710 14.287 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 27 0.951 16.404 -4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.084 15.536 -1.668 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.304 16.737 -2.106 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.527 17.935 -4.902 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.990 18.085 -3.924 1.00 0.00 H new ATOM 367 N ASN A 28 -1.349 12.582 0.565 1.00 0.00 N ATOM 368 CA ASN A 28 -2.142 12.360 1.768 1.00 0.00 C ATOM 369 C ASN A 28 -2.831 13.646 2.214 1.00 0.00 C ATOM 370 O ASN A 28 -2.765 14.667 1.530 1.00 0.00 O ATOM 371 CB ASN A 28 -1.258 11.820 2.895 1.00 0.00 C ATOM 372 CG ASN A 28 -0.189 12.808 3.321 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.013 13.837 2.677 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.503 12.497 4.411 1.00 0.00 N ATOM 0 H ASN A 28 -0.478 13.089 0.722 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.910 11.623 1.535 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.882 11.572 3.754 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.783 10.895 2.568 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.236 13.122 4.745 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.301 11.633 4.914 1.00 0.00 H new ATOM 381 N GLU A 29 -3.488 13.588 3.368 1.00 0.00 N ATOM 382 CA GLU A 29 -4.186 14.743 3.911 1.00 0.00 C ATOM 383 C GLU A 29 -3.201 15.842 4.300 1.00 0.00 C ATOM 384 O GLU A 29 -3.524 17.028 4.243 1.00 0.00 O ATOM 385 CB GLU A 29 -5.013 14.329 5.128 1.00 0.00 C ATOM 386 CG GLU A 29 -4.183 13.737 6.255 1.00 0.00 C ATOM 387 CD GLU A 29 -4.999 12.856 7.181 1.00 0.00 C ATOM 388 OE1 GLU A 29 -5.413 11.761 6.746 1.00 0.00 O ATOM 389 OE2 GLU A 29 -5.223 13.261 8.341 1.00 0.00 O ATOM 0 H GLU A 29 -3.550 12.749 3.945 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.850 15.135 3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.552 15.199 5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.761 13.600 4.817 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.366 13.153 5.831 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.732 14.545 6.832 1.00 0.00 H new ATOM 396 N ASN A 30 -1.997 15.439 4.698 1.00 0.00 N ATOM 397 CA ASN A 30 -0.968 16.391 5.099 1.00 0.00 C ATOM 398 C ASN A 30 -0.368 17.092 3.883 1.00 0.00 C ATOM 399 O ASN A 30 0.077 18.237 3.973 1.00 0.00 O ATOM 400 CB ASN A 30 0.135 15.680 5.885 1.00 0.00 C ATOM 401 CG ASN A 30 -0.417 14.838 7.020 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.412 15.197 7.648 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.230 13.709 7.287 1.00 0.00 N ATOM 0 H ASN A 30 -1.711 14.461 4.751 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.434 17.143 5.736 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.707 15.044 5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.826 16.421 6.288 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.095 13.101 8.039 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.051 13.450 6.740 1.00 0.00 H new ATOM 410 N GLY A 31 -0.359 16.401 2.747 1.00 0.00 N ATOM 411 CA GLY A 31 0.188 16.980 1.533 1.00 0.00 C ATOM 412 C GLY A 31 1.555 16.424 1.160 1.00 0.00 C ATOM 413 O GLY A 31 2.173 16.890 0.201 1.00 0.00 O ATOM 0 H GLY A 31 -0.720 15.452 2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.505 16.802 0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.265 18.060 1.657 1.00 0.00 H new ATOM 417 N HIS A 32 2.034 15.430 1.907 1.00 0.00 N ATOM 418 CA HIS A 32 3.332 14.826 1.628 1.00 0.00 C ATOM 419 C HIS A 32 3.170 13.572 0.778 1.00 0.00 C ATOM 420 O HIS A 32 2.102 12.961 0.755 1.00 0.00 O ATOM 421 CB HIS A 32 4.051 14.483 2.935 1.00 0.00 C ATOM 422 CG HIS A 32 5.538 14.627 2.854 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.215 15.728 3.339 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.482 13.804 2.341 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.510 15.574 3.126 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.698 14.415 2.522 1.00 0.00 N ATOM 0 H HIS A 32 1.544 15.029 2.706 1.00 0.00 H new ATOM 0 HA HIS A 32 3.932 15.547 1.073 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.674 15.129 3.728 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.808 13.458 3.216 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.311 12.845 1.876 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.283 16.277 3.399 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.600 14.035 2.236 1.00 0.00 H new ATOM 435 N THR A 33 4.233 13.192 0.074 1.00 0.00 N ATOM 436 CA THR A 33 4.193 12.009 -0.777 1.00 0.00 C ATOM 437 C THR A 33 4.067 10.740 0.058 1.00 0.00 C ATOM 438 O THR A 33 4.835 10.519 0.994 1.00 0.00 O ATOM 439 CB THR A 33 5.447 11.930 -1.651 1.00 0.00 C ATOM 440 OG1 THR A 33 5.597 13.111 -2.419 1.00 0.00 O ATOM 441 CG2 THR A 33 5.432 10.756 -2.609 1.00 0.00 C ATOM 0 H THR A 33 5.127 13.683 0.076 1.00 0.00 H new ATOM 0 HA THR A 33 3.317 12.092 -1.420 1.00 0.00 H new ATOM 0 HB THR A 33 6.278 11.803 -0.958 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.405 13.043 -2.970 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.348 10.757 -3.200 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.365 9.826 -2.044 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.572 10.840 -3.273 1.00 0.00 H new ATOM 449 N VAL A 34 3.092 9.913 -0.293 1.00 0.00 N ATOM 450 CA VAL A 34 2.855 8.662 0.414 1.00 0.00 C ATOM 451 C VAL A 34 2.614 7.525 -0.568 1.00 0.00 C ATOM 452 O VAL A 34 2.523 7.744 -1.774 1.00 0.00 O ATOM 453 CB VAL A 34 1.645 8.774 1.362 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.925 9.779 2.469 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.391 9.160 0.590 1.00 0.00 C ATOM 0 H VAL A 34 2.450 10.087 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 34 3.747 8.451 1.003 1.00 0.00 H new ATOM 0 HB VAL A 34 1.476 7.799 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.060 9.845 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.794 9.456 3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.122 10.757 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.451 9.234 1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.546 10.122 0.102 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.179 8.401 -0.163 1.00 0.00 H new ATOM 465 N TYR A 35 2.512 6.312 -0.047 1.00 0.00 N ATOM 466 CA TYR A 35 2.277 5.140 -0.882 1.00 0.00 C ATOM 467 C TYR A 35 0.956 4.475 -0.510 1.00 0.00 C ATOM 468 O TYR A 35 0.718 4.161 0.656 1.00 0.00 O ATOM 469 CB TYR A 35 3.427 4.143 -0.736 1.00 0.00 C ATOM 470 CG TYR A 35 4.795 4.783 -0.797 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.385 5.090 -2.017 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.497 5.081 0.365 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.637 5.676 -2.077 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.748 5.666 0.312 1.00 0.00 C ATOM 475 CZ TYR A 35 7.313 5.961 -0.910 1.00 0.00 C ATOM 476 OH TYR A 35 8.559 6.544 -0.965 1.00 0.00 O ATOM 0 H TYR A 35 2.588 6.111 0.950 1.00 0.00 H new ATOM 0 HA TYR A 35 2.223 5.464 -1.921 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.323 3.618 0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.350 3.394 -1.525 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.858 4.868 -2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.058 4.852 1.325 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.082 5.909 -3.033 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.281 5.891 1.224 1.00 0.00 H new ATOM 0 HH TYR A 35 8.897 6.679 -0.055 1.00 0.00 H new ATOM 486 N TYR A 36 0.094 4.271 -1.502 1.00 0.00 N ATOM 487 CA TYR A 36 -1.206 3.651 -1.267 1.00 0.00 C ATOM 488 C TYR A 36 -1.401 2.417 -2.143 1.00 0.00 C ATOM 489 O TYR A 36 -0.650 2.188 -3.092 1.00 0.00 O ATOM 490 CB TYR A 36 -2.328 4.660 -1.528 1.00 0.00 C ATOM 491 CG TYR A 36 -2.791 5.386 -0.284 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.926 6.209 0.424 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.093 5.248 0.179 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.345 6.875 1.561 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.519 5.910 1.316 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.641 6.722 2.002 1.00 0.00 C ATOM 497 OH TYR A 36 -4.063 7.382 3.133 1.00 0.00 O ATOM 0 H TYR A 36 0.272 4.525 -2.474 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.241 3.334 -0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.984 5.392 -2.259 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.177 4.140 -1.972 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.909 6.331 0.081 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.784 4.614 -0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.660 7.512 2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.534 5.792 1.665 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.003 7.167 3.306 1.00 0.00 H new ATOM 507 N CYS A 37 -2.415 1.625 -1.811 1.00 0.00 N ATOM 508 CA CYS A 37 -2.717 0.404 -2.559 1.00 0.00 C ATOM 509 C CYS A 37 -3.875 0.636 -3.523 1.00 0.00 C ATOM 510 O CYS A 37 -4.898 1.212 -3.157 1.00 0.00 O ATOM 511 CB CYS A 37 -3.063 -0.738 -1.598 1.00 0.00 C ATOM 512 SG CYS A 37 -1.611 -1.532 -0.841 1.00 0.00 S ATOM 0 H CYS A 37 -3.044 1.805 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.832 0.130 -3.134 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.707 -0.352 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.637 -1.492 -2.137 1.00 0.00 H new ATOM 517 N ARG A 38 -3.698 0.186 -4.762 1.00 0.00 N ATOM 518 CA ARG A 38 -4.719 0.346 -5.786 1.00 0.00 C ATOM 519 C ARG A 38 -4.993 -0.976 -6.490 1.00 0.00 C ATOM 520 O ARG A 38 -4.075 -1.639 -6.973 1.00 0.00 O ATOM 521 CB ARG A 38 -4.284 1.399 -6.807 1.00 0.00 C ATOM 522 CG ARG A 38 -4.070 2.776 -6.203 1.00 0.00 C ATOM 523 CD ARG A 38 -5.390 3.488 -5.962 1.00 0.00 C ATOM 524 NE ARG A 38 -5.286 4.926 -6.206 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.283 5.790 -6.021 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.467 5.374 -5.584 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.094 7.078 -6.271 1.00 0.00 N ATOM 0 H ARG A 38 -2.855 -0.293 -5.079 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.637 0.676 -5.301 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.360 1.072 -7.283 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.039 1.468 -7.590 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.529 2.682 -5.262 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.449 3.374 -6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.155 3.064 -6.612 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.713 3.316 -4.935 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.394 5.291 -6.539 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.619 4.385 -5.387 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.224 6.044 -5.446 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.187 7.405 -6.604 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.855 7.742 -6.130 1.00 0.00 H new ATOM 541 N ALA A 39 -6.264 -1.353 -6.543 1.00 0.00 N ATOM 542 CA ALA A 39 -6.666 -2.598 -7.187 1.00 0.00 C ATOM 543 C ALA A 39 -6.529 -2.500 -8.702 1.00 0.00 C ATOM 544 O ALA A 39 -6.904 -1.449 -9.263 1.00 0.00 O ATOM 545 CB ALA A 39 -8.096 -2.951 -6.805 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.048 -3.477 -9.316 1.00 0.00 O ATOM 0 H ALA A 39 -7.035 -0.815 -6.148 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.003 -3.390 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.383 -3.883 -7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.165 -3.071 -5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.766 -2.153 -7.125 1.00 0.00 H new TER 552 ALA A 39