USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 296 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 43 GLN :FLIP amide:sc= -2.98! C(o=-6.9!,f=-2.8!) USER MOD Set 1.2: A 44 THR OG1 : rot 85:sc= 0.139 USER MOD Set 2.1: A 10 TYR OH : rot 47:sc= 1.65 USER MOD Set 2.2: A 29 TYR OH : rot 180:sc= 0.111 USER MOD Set 3.1: A 1 ASN N :NH3+ 147:sc= 0.0628 (180deg=-0.0377) USER MOD Set 3.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.11) USER MOD Single : A 2 SER OG : rot 48:sc= 0.412 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -45:sc= 0.199 USER MOD Single : A 9 SER OG : rot -46:sc= 0.291 USER MOD Single : A 13 TYR OH : rot 173:sc= 0.00737 USER MOD Single : A 16 ASN : amide:sc= 0.13 K(o=0.13,f=-0.59) USER MOD Single : A 21 MET CE :methyl -158:sc= -0.0634 (180deg=-0.625) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -2.34! C(o=-7!,f=-2.3!) USER MOD Single : A 28 SER OG : rot -170:sc= -0.415 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0276 K(o=-0.028,f=-1.2) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0914 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.595 12.904 -1.757 1.00 0.00 N ATOM 2 CA ASN A 1 -8.544 11.808 -1.671 1.00 0.00 C ATOM 3 C ASN A 1 -7.867 10.515 -2.128 1.00 0.00 C ATOM 4 O ASN A 1 -6.971 10.543 -2.970 1.00 0.00 O ATOM 5 CB ASN A 1 -9.753 12.053 -2.577 1.00 0.00 C ATOM 6 CG ASN A 1 -10.862 11.037 -2.299 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.991 10.024 -2.966 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.652 11.364 -1.281 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.098 13.781 -2.002 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.118 13.023 -0.841 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.888 12.694 -2.490 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.878 11.733 -0.636 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.132 13.063 -2.418 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.448 11.987 -3.621 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.423 10.751 -1.016 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.487 12.228 -0.765 1.00 0.00 H new ATOM 16 N SER A 2 -8.320 9.411 -1.551 1.00 0.00 N ATOM 17 CA SER A 2 -7.788 8.107 -1.908 1.00 0.00 C ATOM 18 C SER A 2 -8.642 7.477 -3.009 1.00 0.00 C ATOM 19 O SER A 2 -9.695 6.904 -2.731 1.00 0.00 O ATOM 20 CB SER A 2 -7.727 7.185 -0.689 1.00 0.00 C ATOM 21 OG SER A 2 -8.982 7.100 -0.020 1.00 0.00 O ATOM 0 H SER A 2 -9.050 9.393 -0.839 1.00 0.00 H new ATOM 0 HA SER A 2 -6.772 8.242 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.416 6.189 -1.003 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.970 7.551 0.005 1.00 0.00 H new ATOM 0 HG SER A 2 -9.692 6.939 -0.676 1.00 0.00 H new ATOM 27 N TYR A 3 -8.157 7.603 -4.236 1.00 0.00 N ATOM 28 CA TYR A 3 -8.885 7.091 -5.384 1.00 0.00 C ATOM 29 C TYR A 3 -8.256 5.794 -5.897 1.00 0.00 C ATOM 30 O TYR A 3 -7.041 5.714 -6.068 1.00 0.00 O ATOM 31 CB TYR A 3 -8.769 8.164 -6.469 1.00 0.00 C ATOM 32 CG TYR A 3 -9.202 7.692 -7.859 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.543 7.595 -8.168 1.00 0.00 C ATOM 34 CD2 TYR A 3 -8.250 7.365 -8.803 1.00 0.00 C ATOM 35 CE1 TYR A 3 -10.950 7.151 -9.476 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.658 6.921 -10.111 1.00 0.00 C ATOM 37 CZ TYR A 3 -9.987 6.836 -10.383 1.00 0.00 C ATOM 38 OH TYR A 3 -10.372 6.417 -11.619 1.00 0.00 O ATOM 0 H TYR A 3 -7.269 8.052 -4.460 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.920 6.875 -5.118 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.376 9.023 -6.183 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.735 8.506 -6.518 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -11.287 7.852 -7.429 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.200 7.442 -8.561 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.996 7.070 -9.731 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.924 6.661 -10.859 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.579 6.228 -12.162 1.00 0.00 H new ATOM 48 N PRO A 4 -9.069 4.759 -6.152 1.00 0.00 N ATOM 49 CA PRO A 4 -8.551 3.518 -6.733 1.00 0.00 C ATOM 50 C PRO A 4 -8.101 3.699 -8.173 1.00 0.00 C ATOM 51 O PRO A 4 -8.914 3.989 -9.049 1.00 0.00 O ATOM 52 CB PRO A 4 -9.729 2.548 -6.624 1.00 0.00 C ATOM 53 CG PRO A 4 -10.933 3.444 -6.654 1.00 0.00 C ATOM 54 CD PRO A 4 -10.523 4.684 -5.913 1.00 0.00 C ATOM 0 HA PRO A 4 -7.660 3.160 -6.216 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.739 1.836 -7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.685 1.967 -5.703 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.225 3.676 -7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.790 2.967 -6.179 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.039 5.567 -6.291 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.752 4.611 -4.850 1.00 0.00 H new ATOM 62 N GLY A 5 -6.804 3.523 -8.382 1.00 0.00 N ATOM 63 CA GLY A 5 -6.231 3.678 -9.707 1.00 0.00 C ATOM 64 C GLY A 5 -4.720 3.442 -9.682 1.00 0.00 C ATOM 65 O GLY A 5 -4.080 3.598 -8.644 1.00 0.00 O ATOM 0 H GLY A 5 -6.134 3.274 -7.654 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.701 2.975 -10.395 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.440 4.680 -10.083 1.00 0.00 H new ATOM 69 N CYS A 6 -4.192 3.071 -10.839 1.00 0.00 N ATOM 70 CA CYS A 6 -2.755 2.913 -10.991 1.00 0.00 C ATOM 71 C CYS A 6 -2.489 2.159 -12.294 1.00 0.00 C ATOM 72 O CYS A 6 -2.348 0.937 -12.291 1.00 0.00 O ATOM 73 CB CYS A 6 -2.133 2.207 -9.785 1.00 0.00 C ATOM 74 SG CYS A 6 -3.090 0.781 -9.153 1.00 0.00 S ATOM 0 H CYS A 6 -4.734 2.875 -11.681 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.282 3.894 -11.038 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.135 1.865 -10.057 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.013 2.932 -8.980 1.00 0.00 H new ATOM 79 N PRO A 7 -2.417 2.868 -13.429 1.00 0.00 N ATOM 80 CA PRO A 7 -2.249 2.204 -14.724 1.00 0.00 C ATOM 81 C PRO A 7 -0.878 1.565 -14.873 1.00 0.00 C ATOM 82 O PRO A 7 0.066 1.945 -14.181 1.00 0.00 O ATOM 83 CB PRO A 7 -2.462 3.330 -15.739 1.00 0.00 C ATOM 84 CG PRO A 7 -2.051 4.566 -14.990 1.00 0.00 C ATOM 85 CD PRO A 7 -2.486 4.334 -13.572 1.00 0.00 C ATOM 0 HA PRO A 7 -2.947 1.377 -14.856 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.856 3.183 -16.633 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.501 3.385 -16.064 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.974 4.722 -15.050 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.526 5.454 -15.407 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.830 4.838 -12.863 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.494 4.708 -13.395 1.00 0.00 H new ATOM 93 N SER A 8 -0.805 0.602 -15.779 1.00 0.00 N ATOM 94 CA SER A 8 0.393 -0.210 -15.912 1.00 0.00 C ATOM 95 C SER A 8 0.711 -0.895 -14.581 1.00 0.00 C ATOM 96 O SER A 8 1.768 -1.507 -14.431 1.00 0.00 O ATOM 97 CB SER A 8 1.583 0.634 -16.373 1.00 0.00 C ATOM 98 OG SER A 8 2.659 -0.172 -16.843 1.00 0.00 O ATOM 0 H SER A 8 -1.555 0.365 -16.428 1.00 0.00 H new ATOM 0 HA SER A 8 0.208 -0.971 -16.670 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.263 1.309 -17.166 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.929 1.255 -15.546 1.00 0.00 H new ATOM 0 HG SER A 8 2.812 -0.910 -16.217 1.00 0.00 H new ATOM 104 N SER A 9 -0.221 -0.767 -13.648 1.00 0.00 N ATOM 105 CA SER A 9 -0.010 -1.278 -12.305 1.00 0.00 C ATOM 106 C SER A 9 1.325 -0.771 -11.757 1.00 0.00 C ATOM 107 O SER A 9 1.895 -1.373 -10.848 1.00 0.00 O ATOM 108 CB SER A 9 -0.045 -2.807 -12.285 1.00 0.00 C ATOM 109 OG SER A 9 -0.152 -3.322 -10.960 1.00 0.00 O ATOM 0 H SER A 9 -1.124 -0.317 -13.796 1.00 0.00 H new ATOM 0 HA SER A 9 -0.818 -0.915 -11.670 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.889 -3.158 -12.879 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.859 -3.196 -12.753 1.00 0.00 H new ATOM 0 HG SER A 9 0.488 -2.862 -10.378 1.00 0.00 H new ATOM 115 N TYR A 10 1.784 0.330 -12.331 1.00 0.00 N ATOM 116 CA TYR A 10 3.093 0.862 -11.991 1.00 0.00 C ATOM 117 C TYR A 10 4.071 -0.265 -11.654 1.00 0.00 C ATOM 118 O TYR A 10 4.781 -0.197 -10.652 1.00 0.00 O ATOM 119 CB TYR A 10 2.886 1.730 -10.749 1.00 0.00 C ATOM 120 CG TYR A 10 2.769 3.226 -11.047 1.00 0.00 C ATOM 121 CD1 TYR A 10 1.662 3.711 -11.715 1.00 0.00 C ATOM 122 CD2 TYR A 10 3.767 4.090 -10.648 1.00 0.00 C ATOM 123 CE1 TYR A 10 1.552 5.119 -11.996 1.00 0.00 C ATOM 124 CE2 TYR A 10 3.656 5.497 -10.929 1.00 0.00 C ATOM 125 CZ TYR A 10 2.554 5.942 -11.589 1.00 0.00 C ATOM 126 OH TYR A 10 2.449 7.273 -11.854 1.00 0.00 O ATOM 0 H TYR A 10 1.273 0.869 -13.030 1.00 0.00 H new ATOM 0 HA TYR A 10 3.509 1.423 -12.828 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.983 1.401 -10.235 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.719 1.571 -10.064 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.879 3.035 -12.026 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.632 3.711 -10.125 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.692 5.512 -12.518 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.431 6.184 -10.622 1.00 0.00 H new ATOM 0 HH TYR A 10 1.550 7.584 -11.617 1.00 0.00 H new ATOM 136 N ASP A 11 4.079 -1.275 -12.511 1.00 0.00 N ATOM 137 CA ASP A 11 5.014 -2.377 -12.361 1.00 0.00 C ATOM 138 C ASP A 11 4.895 -2.954 -10.949 1.00 0.00 C ATOM 139 O ASP A 11 5.804 -2.803 -10.134 1.00 0.00 O ATOM 140 CB ASP A 11 6.456 -1.906 -12.559 1.00 0.00 C ATOM 141 CG ASP A 11 7.511 -3.014 -12.507 1.00 0.00 C ATOM 142 OD1 ASP A 11 8.650 -2.790 -12.072 1.00 0.00 O ATOM 143 OD2 ASP A 11 7.117 -4.163 -12.943 1.00 0.00 O ATOM 0 H ASP A 11 3.453 -1.353 -13.312 1.00 0.00 H new ATOM 0 HA ASP A 11 4.773 -3.128 -13.113 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.528 -1.401 -13.522 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.689 -1.167 -11.793 1.00 0.00 H new ATOM 149 N GLY A 12 3.766 -3.601 -10.702 1.00 0.00 N ATOM 150 CA GLY A 12 3.558 -4.289 -9.440 1.00 0.00 C ATOM 151 C GLY A 12 3.897 -3.379 -8.257 1.00 0.00 C ATOM 152 O GLY A 12 4.522 -3.816 -7.292 1.00 0.00 O ATOM 0 H GLY A 12 2.985 -3.663 -11.355 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.521 -4.616 -9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.178 -5.185 -9.404 1.00 0.00 H new ATOM 156 N TYR A 13 3.469 -2.130 -8.372 1.00 0.00 N ATOM 157 CA TYR A 13 3.681 -1.165 -7.307 1.00 0.00 C ATOM 158 C TYR A 13 3.268 -1.744 -5.952 1.00 0.00 C ATOM 159 O TYR A 13 3.859 -1.413 -4.925 1.00 0.00 O ATOM 160 CB TYR A 13 2.782 0.028 -7.633 1.00 0.00 C ATOM 161 CG TYR A 13 3.263 1.352 -7.032 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.478 1.882 -7.416 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.481 2.014 -6.109 1.00 0.00 C ATOM 164 CE1 TYR A 13 4.929 3.127 -6.850 1.00 0.00 C ATOM 165 CE2 TYR A 13 2.933 3.259 -5.544 1.00 0.00 C ATOM 166 CZ TYR A 13 4.135 3.754 -5.943 1.00 0.00 C ATOM 167 OH TYR A 13 4.562 4.931 -5.409 1.00 0.00 O ATOM 0 H TYR A 13 2.976 -1.764 -9.187 1.00 0.00 H new ATOM 0 HA TYR A 13 4.734 -0.890 -7.243 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.716 0.135 -8.716 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.775 -0.179 -7.271 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.090 1.364 -8.140 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.530 1.599 -5.810 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.878 3.553 -7.140 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.331 3.788 -4.820 1.00 0.00 H new ATOM 0 HH TYR A 13 3.846 5.323 -4.867 1.00 0.00 H new ATOM 177 N CYS A 14 2.258 -2.600 -5.994 1.00 0.00 N ATOM 178 CA CYS A 14 1.774 -3.247 -4.786 1.00 0.00 C ATOM 179 C CYS A 14 1.845 -4.761 -4.991 1.00 0.00 C ATOM 180 O CYS A 14 1.643 -5.251 -6.100 1.00 0.00 O ATOM 181 CB CYS A 14 0.361 -2.786 -4.424 1.00 0.00 C ATOM 182 SG CYS A 14 0.056 -0.996 -4.654 1.00 0.00 S ATOM 0 H CYS A 14 1.761 -2.861 -6.846 1.00 0.00 H new ATOM 0 HA CYS A 14 2.404 -2.965 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.354 -3.343 -5.029 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.166 -3.043 -3.383 1.00 0.00 H new ATOM 187 N LEU A 15 2.133 -5.460 -3.902 1.00 0.00 N ATOM 188 CA LEU A 15 2.292 -6.904 -3.960 1.00 0.00 C ATOM 189 C LEU A 15 2.105 -7.489 -2.560 1.00 0.00 C ATOM 190 O LEU A 15 1.933 -6.751 -1.592 1.00 0.00 O ATOM 191 CB LEU A 15 3.630 -7.269 -4.607 1.00 0.00 C ATOM 192 CG LEU A 15 4.766 -6.265 -4.411 1.00 0.00 C ATOM 193 CD1 LEU A 15 5.256 -6.266 -2.961 1.00 0.00 C ATOM 194 CD2 LEU A 15 5.904 -6.524 -5.400 1.00 0.00 C ATOM 0 H LEU A 15 2.260 -5.054 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 15 1.526 -7.348 -4.596 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.951 -8.233 -4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.469 -7.401 -5.677 1.00 0.00 H new ATOM 0 HG LEU A 15 4.379 -5.268 -4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.064 -5.543 -2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.433 -5.996 -2.299 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.620 -7.260 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.699 -5.796 -5.239 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.297 -7.529 -5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.528 -6.432 -6.419 1.00 0.00 H new ATOM 206 N ASN A 16 2.145 -8.813 -2.496 1.00 0.00 N ATOM 207 CA ASN A 16 2.047 -9.504 -1.222 1.00 0.00 C ATOM 208 C ASN A 16 0.826 -8.987 -0.459 1.00 0.00 C ATOM 209 O ASN A 16 0.963 -8.383 0.605 1.00 0.00 O ATOM 210 CB ASN A 16 3.285 -9.249 -0.360 1.00 0.00 C ATOM 211 CG ASN A 16 4.552 -9.746 -1.060 1.00 0.00 C ATOM 212 OD1 ASN A 16 4.541 -10.707 -1.811 1.00 0.00 O ATOM 213 ND2 ASN A 16 5.641 -9.039 -0.772 1.00 0.00 N ATOM 0 H ASN A 16 2.244 -9.425 -3.306 1.00 0.00 H new ATOM 0 HA ASN A 16 1.961 -10.572 -1.424 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.374 -8.183 -0.152 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.174 -9.753 0.600 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.537 -9.291 -1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.580 -8.245 -0.134 1.00 0.00 H new ATOM 220 N GLY A 17 -0.341 -9.242 -1.032 1.00 0.00 N ATOM 221 CA GLY A 17 -1.588 -8.847 -0.398 1.00 0.00 C ATOM 222 C GLY A 17 -1.721 -7.324 -0.351 1.00 0.00 C ATOM 223 O GLY A 17 -2.503 -6.790 0.435 1.00 0.00 O ATOM 0 H GLY A 17 -0.450 -9.717 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.429 -9.272 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.629 -9.251 0.614 1.00 0.00 H new ATOM 227 N GLY A 18 -0.945 -6.667 -1.200 1.00 0.00 N ATOM 228 CA GLY A 18 -0.953 -5.215 -1.252 1.00 0.00 C ATOM 229 C GLY A 18 -1.926 -4.711 -2.321 1.00 0.00 C ATOM 230 O GLY A 18 -1.694 -4.899 -3.514 1.00 0.00 O ATOM 0 H GLY A 18 -0.306 -7.114 -1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.236 -4.814 -0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.051 -4.849 -1.467 1.00 0.00 H new ATOM 234 N VAL A 19 -2.993 -4.079 -1.854 1.00 0.00 N ATOM 235 CA VAL A 19 -3.980 -3.510 -2.755 1.00 0.00 C ATOM 236 C VAL A 19 -3.526 -2.113 -3.183 1.00 0.00 C ATOM 237 O VAL A 19 -2.951 -1.371 -2.386 1.00 0.00 O ATOM 238 CB VAL A 19 -5.359 -3.514 -2.091 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.408 -2.882 -3.007 1.00 0.00 C ATOM 240 CG2 VAL A 19 -5.767 -4.931 -1.684 1.00 0.00 C ATOM 0 H VAL A 19 -3.195 -3.949 -0.863 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.068 -4.115 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.298 -2.911 -1.185 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.379 -2.897 -2.512 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.127 -1.851 -3.225 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.466 -3.447 -3.938 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.750 -4.906 -1.215 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.803 -5.567 -2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.039 -5.331 -0.979 1.00 0.00 H new ATOM 250 N CYS A 20 -3.803 -1.794 -4.438 1.00 0.00 N ATOM 251 CA CYS A 20 -3.330 -0.547 -5.016 1.00 0.00 C ATOM 252 C CYS A 20 -4.375 0.536 -4.740 1.00 0.00 C ATOM 253 O CYS A 20 -5.562 0.338 -4.994 1.00 0.00 O ATOM 254 CB CYS A 20 -3.038 -0.691 -6.510 1.00 0.00 C ATOM 255 SG CYS A 20 -2.150 0.724 -7.259 1.00 0.00 S ATOM 0 H CYS A 20 -4.349 -2.377 -5.072 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.384 -0.264 -4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.449 -1.595 -6.665 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.981 -0.831 -7.038 1.00 0.00 H new ATOM 260 N MET A 21 -3.895 1.658 -4.223 1.00 0.00 N ATOM 261 CA MET A 21 -4.761 2.799 -3.978 1.00 0.00 C ATOM 262 C MET A 21 -4.028 4.113 -4.257 1.00 0.00 C ATOM 263 O MET A 21 -2.979 4.379 -3.672 1.00 0.00 O ATOM 264 CB MET A 21 -5.236 2.777 -2.525 1.00 0.00 C ATOM 265 CG MET A 21 -6.339 1.736 -2.322 1.00 0.00 C ATOM 266 SD MET A 21 -7.774 2.172 -3.288 1.00 0.00 S ATOM 267 CE MET A 21 -8.358 3.579 -2.358 1.00 0.00 C ATOM 0 H MET A 21 -2.918 1.801 -3.967 1.00 0.00 H new ATOM 0 HA MET A 21 -5.617 2.733 -4.650 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.396 2.554 -1.868 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.606 3.763 -2.245 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.979 0.750 -2.616 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.605 1.677 -1.267 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.417 3.737 -2.563 1.00 0.00 H new ATOM 0 HE2 MET A 21 -8.218 3.395 -1.293 1.00 0.00 H new ATOM 0 HE3 MET A 21 -7.796 4.466 -2.649 1.00 0.00 H new ATOM 277 N HIS A 22 -4.609 4.899 -5.151 1.00 0.00 N ATOM 278 CA HIS A 22 -3.971 6.126 -5.595 1.00 0.00 C ATOM 279 C HIS A 22 -4.367 7.277 -4.668 1.00 0.00 C ATOM 280 O HIS A 22 -5.481 7.303 -4.149 1.00 0.00 O ATOM 281 CB HIS A 22 -4.298 6.409 -7.063 1.00 0.00 C ATOM 282 CG HIS A 22 -3.609 7.630 -7.622 1.00 0.00 C ATOM 283 ND1 HIS A 22 -2.286 7.947 -7.708 1.00 0.00 N flip ATOM 284 CD2 HIS A 22 -4.302 8.694 -8.174 1.00 0.00 C flip ATOM 285 CE1 HIS A 22 -2.175 9.138 -8.283 1.00 0.00 C flip ATOM 286 NE2 HIS A 22 -3.424 9.603 -8.571 1.00 0.00 N flip ATOM 0 H HIS A 22 -5.515 4.710 -5.580 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.888 6.016 -5.538 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.018 5.541 -7.660 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.376 6.533 -7.167 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.512 7.367 -7.385 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.375 8.770 -8.265 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.249 9.654 -8.489 1.00 0.00 H new ATOM 294 N ILE A 23 -3.432 8.197 -4.489 1.00 0.00 N ATOM 295 CA ILE A 23 -3.712 9.410 -3.738 1.00 0.00 C ATOM 296 C ILE A 23 -3.820 10.591 -4.707 1.00 0.00 C ATOM 297 O ILE A 23 -3.123 10.633 -5.718 1.00 0.00 O ATOM 298 CB ILE A 23 -2.669 9.612 -2.638 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.758 8.389 -2.514 1.00 0.00 C ATOM 300 CG2 ILE A 23 -3.337 9.965 -1.307 1.00 0.00 C ATOM 301 CD1 ILE A 23 -0.855 8.500 -1.284 1.00 0.00 C ATOM 0 H ILE A 23 -2.481 8.128 -4.850 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.670 9.328 -3.225 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.039 10.456 -2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.364 7.486 -2.444 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.146 8.294 -3.411 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.573 10.103 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.909 10.886 -1.420 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.006 9.157 -1.010 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.218 7.618 -1.220 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.233 9.391 -1.368 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.470 8.570 -0.387 1.00 0.00 H new ATOM 313 N GLU A 24 -4.700 11.519 -4.362 1.00 0.00 N ATOM 314 CA GLU A 24 -4.995 12.635 -5.245 1.00 0.00 C ATOM 315 C GLU A 24 -4.650 13.959 -4.561 1.00 0.00 C ATOM 316 O GLU A 24 -5.067 15.023 -5.015 1.00 0.00 O ATOM 317 CB GLU A 24 -6.460 12.611 -5.686 1.00 0.00 C ATOM 318 CG GLU A 24 -6.785 11.319 -6.440 1.00 0.00 C ATOM 319 CD GLU A 24 -8.173 11.392 -7.079 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.320 11.103 -8.276 1.00 0.00 O ATOM 321 OE2 GLU A 24 -9.120 11.763 -6.286 1.00 0.00 O ATOM 0 H GLU A 24 -5.218 11.521 -3.484 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.378 12.539 -6.139 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.108 12.700 -4.814 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.665 13.470 -6.324 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.034 11.145 -7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.740 10.473 -5.755 1.00 0.00 H new ATOM 329 N SER A 25 -3.892 13.849 -3.480 1.00 0.00 N ATOM 330 CA SER A 25 -3.421 15.030 -2.773 1.00 0.00 C ATOM 331 C SER A 25 -2.050 15.447 -3.308 1.00 0.00 C ATOM 332 O SER A 25 -1.731 16.634 -3.348 1.00 0.00 O ATOM 333 CB SER A 25 -3.350 14.776 -1.267 1.00 0.00 C ATOM 334 OG SER A 25 -4.594 14.321 -0.742 1.00 0.00 O ATOM 0 H SER A 25 -3.592 12.962 -3.076 1.00 0.00 H new ATOM 0 HA SER A 25 -4.131 15.839 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.577 14.036 -1.061 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.056 15.694 -0.758 1.00 0.00 H new ATOM 0 HG SER A 25 -4.506 14.169 0.222 1.00 0.00 H new ATOM 340 N LEU A 26 -1.275 14.448 -3.703 1.00 0.00 N ATOM 341 CA LEU A 26 0.055 14.697 -4.233 1.00 0.00 C ATOM 342 C LEU A 26 0.157 14.108 -5.642 1.00 0.00 C ATOM 343 O LEU A 26 1.242 14.053 -6.217 1.00 0.00 O ATOM 344 CB LEU A 26 1.121 14.172 -3.269 1.00 0.00 C ATOM 345 CG LEU A 26 1.816 15.224 -2.401 1.00 0.00 C ATOM 346 CD1 LEU A 26 2.819 16.036 -3.222 1.00 0.00 C ATOM 347 CD2 LEU A 26 0.793 16.117 -1.698 1.00 0.00 C ATOM 0 H LEU A 26 -1.542 13.464 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 26 0.236 15.768 -4.321 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.658 13.436 -2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.881 13.648 -3.849 1.00 0.00 H new ATOM 0 HG LEU A 26 2.380 14.708 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.299 16.776 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.575 15.369 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.299 16.542 -4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.313 16.856 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.182 16.627 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.153 15.506 -1.061 1.00 0.00 H new ATOM 359 N ASP A 27 -0.989 13.686 -6.155 1.00 0.00 N ATOM 360 CA ASP A 27 -1.012 12.870 -7.358 1.00 0.00 C ATOM 361 C ASP A 27 -0.156 11.621 -7.139 1.00 0.00 C ATOM 362 O ASP A 27 0.372 11.051 -8.092 1.00 0.00 O ATOM 363 CB ASP A 27 -0.440 13.633 -8.553 1.00 0.00 C ATOM 364 CG ASP A 27 -0.990 13.207 -9.916 1.00 0.00 C ATOM 365 OD1 ASP A 27 -2.208 13.232 -10.149 1.00 0.00 O ATOM 366 OD2 ASP A 27 -0.099 12.834 -10.772 1.00 0.00 O ATOM 0 H ASP A 27 -1.907 13.893 -5.761 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.049 12.604 -7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.638 14.696 -8.414 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.643 13.508 -8.560 1.00 0.00 H new ATOM 372 N SER A 28 -0.044 11.233 -5.877 1.00 0.00 N ATOM 373 CA SER A 28 0.854 10.154 -5.503 1.00 0.00 C ATOM 374 C SER A 28 0.117 8.814 -5.564 1.00 0.00 C ATOM 375 O SER A 28 -1.108 8.780 -5.665 1.00 0.00 O ATOM 376 CB SER A 28 1.433 10.378 -4.105 1.00 0.00 C ATOM 377 OG SER A 28 0.432 10.774 -3.170 1.00 0.00 O ATOM 0 H SER A 28 -0.560 11.647 -5.101 1.00 0.00 H new ATOM 0 HA SER A 28 1.682 10.138 -6.211 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.910 9.461 -3.759 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.208 11.143 -4.152 1.00 0.00 H new ATOM 0 HG SER A 28 0.859 11.059 -2.335 1.00 0.00 H new ATOM 383 N TYR A 29 0.895 7.744 -5.499 1.00 0.00 N ATOM 384 CA TYR A 29 0.327 6.408 -5.457 1.00 0.00 C ATOM 385 C TYR A 29 0.752 5.671 -4.185 1.00 0.00 C ATOM 386 O TYR A 29 1.868 5.852 -3.702 1.00 0.00 O ATOM 387 CB TYR A 29 0.892 5.670 -6.672 1.00 0.00 C ATOM 388 CG TYR A 29 0.550 6.325 -8.012 1.00 0.00 C ATOM 389 CD1 TYR A 29 1.187 7.487 -8.395 1.00 0.00 C ATOM 390 CD2 TYR A 29 -0.396 5.752 -8.837 1.00 0.00 C ATOM 391 CE1 TYR A 29 0.865 8.104 -9.656 1.00 0.00 C ATOM 392 CE2 TYR A 29 -0.718 6.368 -10.098 1.00 0.00 C ATOM 393 CZ TYR A 29 -0.072 7.514 -10.445 1.00 0.00 C ATOM 394 OH TYR A 29 -0.377 8.095 -11.636 1.00 0.00 O ATOM 0 H TYR A 29 1.914 7.775 -5.474 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.762 6.454 -5.465 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.976 5.609 -6.575 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.514 4.648 -6.672 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.928 7.934 -7.749 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.895 4.842 -8.537 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.356 9.014 -9.968 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.456 5.930 -10.754 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.061 7.563 -12.094 1.00 0.00 H new ATOM 404 N THR A 30 -0.162 4.855 -3.679 1.00 0.00 N ATOM 405 CA THR A 30 0.056 4.185 -2.409 1.00 0.00 C ATOM 406 C THR A 30 -0.360 2.716 -2.503 1.00 0.00 C ATOM 407 O THR A 30 -0.912 2.287 -3.517 1.00 0.00 O ATOM 408 CB THR A 30 -0.699 4.961 -1.328 1.00 0.00 C ATOM 409 OG1 THR A 30 0.182 4.943 -0.208 1.00 0.00 O ATOM 410 CG2 THR A 30 -1.943 4.221 -0.835 1.00 0.00 C ATOM 0 H THR A 30 -1.054 4.643 -4.126 1.00 0.00 H new ATOM 0 HA THR A 30 1.113 4.176 -2.144 1.00 0.00 H new ATOM 0 HB THR A 30 -0.989 5.937 -1.718 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.229 5.426 0.539 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.441 4.816 -0.069 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.625 4.060 -1.670 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.651 3.259 -0.414 1.00 0.00 H new ATOM 418 N CYS A 31 -0.081 1.984 -1.435 1.00 0.00 N ATOM 419 CA CYS A 31 -0.288 0.546 -1.437 1.00 0.00 C ATOM 420 C CYS A 31 -0.771 0.127 -0.048 1.00 0.00 C ATOM 421 O CYS A 31 -0.009 0.171 0.918 1.00 0.00 O ATOM 422 CB CYS A 31 0.978 -0.206 -1.852 1.00 0.00 C ATOM 423 SG CYS A 31 1.443 -0.017 -3.612 1.00 0.00 S ATOM 0 H CYS A 31 0.287 2.360 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.046 0.286 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.807 0.138 -1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.840 -1.266 -1.639 1.00 0.00 H new ATOM 428 N ASN A 32 -2.034 -0.268 0.010 1.00 0.00 N ATOM 429 CA ASN A 32 -2.595 -0.802 1.239 1.00 0.00 C ATOM 430 C ASN A 32 -2.047 -2.212 1.474 1.00 0.00 C ATOM 431 O ASN A 32 -2.499 -3.169 0.851 1.00 0.00 O ATOM 432 CB ASN A 32 -4.120 -0.897 1.154 1.00 0.00 C ATOM 433 CG ASN A 32 -4.716 -1.371 2.482 1.00 0.00 C ATOM 434 OD1 ASN A 32 -4.075 -1.355 3.519 1.00 0.00 O ATOM 435 ND2 ASN A 32 -5.973 -1.793 2.389 1.00 0.00 N ATOM 0 H ASN A 32 -2.685 -0.229 -0.774 1.00 0.00 H new ATOM 0 HA ASN A 32 -2.320 -0.132 2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.534 0.077 0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.401 -1.587 0.358 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.460 -2.131 3.219 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.450 -1.779 1.488 1.00 0.00 H new ATOM 442 N CYS A 33 -1.080 -2.292 2.377 1.00 0.00 N ATOM 443 CA CYS A 33 -0.356 -3.534 2.588 1.00 0.00 C ATOM 444 C CYS A 33 -1.124 -4.372 3.611 1.00 0.00 C ATOM 445 O CYS A 33 -2.281 -4.081 3.912 1.00 0.00 O ATOM 446 CB CYS A 33 1.088 -3.280 3.027 1.00 0.00 C ATOM 447 SG CYS A 33 2.052 -2.201 1.906 1.00 0.00 S ATOM 0 H CYS A 33 -0.782 -1.518 2.970 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.290 -4.082 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.077 -2.831 4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.600 -4.238 3.116 1.00 0.00 H new ATOM 452 N VAL A 34 -0.451 -5.392 4.120 1.00 0.00 N ATOM 453 CA VAL A 34 -1.117 -6.406 4.919 1.00 0.00 C ATOM 454 C VAL A 34 -0.196 -6.838 6.062 1.00 0.00 C ATOM 455 O VAL A 34 0.826 -6.201 6.313 1.00 0.00 O ATOM 456 CB VAL A 34 -1.552 -7.572 4.029 1.00 0.00 C ATOM 457 CG1 VAL A 34 -0.393 -8.544 3.795 1.00 0.00 C ATOM 458 CG2 VAL A 34 -2.762 -8.295 4.622 1.00 0.00 C ATOM 0 H VAL A 34 0.551 -5.539 3.995 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.024 -6.001 5.369 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.848 -7.163 3.063 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.728 -9.364 3.160 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.429 -8.020 3.307 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.053 -8.942 4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.050 -9.119 3.969 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.506 -8.685 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.594 -7.597 4.713 1.00 0.00 H new ATOM 468 N ILE A 35 -0.590 -7.915 6.722 1.00 0.00 N ATOM 469 CA ILE A 35 0.120 -8.369 7.906 1.00 0.00 C ATOM 470 C ILE A 35 1.595 -8.582 7.560 1.00 0.00 C ATOM 471 O ILE A 35 1.916 -9.120 6.501 1.00 0.00 O ATOM 472 CB ILE A 35 -0.558 -9.607 8.496 1.00 0.00 C ATOM 473 CG1 ILE A 35 -1.986 -9.288 8.945 1.00 0.00 C ATOM 474 CG2 ILE A 35 0.279 -10.203 9.630 1.00 0.00 C ATOM 475 CD1 ILE A 35 -2.001 -8.723 10.366 1.00 0.00 C ATOM 0 H ILE A 35 -1.392 -8.488 6.460 1.00 0.00 H new ATOM 0 HA ILE A 35 0.081 -7.610 8.688 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.627 -10.364 7.715 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.434 -8.569 8.259 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.595 -10.191 8.903 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.226 -11.082 10.032 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.258 -10.490 9.247 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.401 -9.462 10.420 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.028 -8.505 10.660 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.574 -9.454 11.053 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.412 -7.807 10.399 1.00 0.00 H new ATOM 487 N GLY A 36 2.452 -8.149 8.472 1.00 0.00 N ATOM 488 CA GLY A 36 3.883 -8.327 8.298 1.00 0.00 C ATOM 489 C GLY A 36 4.323 -7.899 6.896 1.00 0.00 C ATOM 490 O GLY A 36 5.255 -8.470 6.333 1.00 0.00 O ATOM 0 H GLY A 36 2.183 -7.675 9.334 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.419 -7.742 9.046 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.146 -9.372 8.462 1.00 0.00 H new ATOM 494 N TYR A 37 3.631 -6.897 6.374 1.00 0.00 N ATOM 495 CA TYR A 37 3.947 -6.376 5.055 1.00 0.00 C ATOM 496 C TYR A 37 3.654 -4.877 4.973 1.00 0.00 C ATOM 497 O TYR A 37 2.530 -4.446 5.221 1.00 0.00 O ATOM 498 CB TYR A 37 3.031 -7.117 4.079 1.00 0.00 C ATOM 499 CG TYR A 37 3.629 -8.412 3.525 1.00 0.00 C ATOM 500 CD1 TYR A 37 4.835 -8.384 2.857 1.00 0.00 C ATOM 501 CD2 TYR A 37 2.961 -9.607 3.693 1.00 0.00 C ATOM 502 CE1 TYR A 37 5.398 -9.602 2.335 1.00 0.00 C ATOM 503 CE2 TYR A 37 3.523 -10.826 3.172 1.00 0.00 C ATOM 504 CZ TYR A 37 4.714 -10.763 2.519 1.00 0.00 C ATOM 505 OH TYR A 37 5.246 -11.914 2.026 1.00 0.00 O ATOM 0 H TYR A 37 2.852 -6.432 6.841 1.00 0.00 H new ATOM 0 HA TYR A 37 5.003 -6.520 4.828 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.092 -7.349 4.582 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.792 -6.454 3.247 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.357 -7.448 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.016 -9.628 4.216 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.342 -9.594 1.810 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.010 -11.768 3.297 1.00 0.00 H new ATOM 0 HH TYR A 37 4.650 -12.664 2.232 1.00 0.00 H new ATOM 515 N SER A 38 4.687 -4.124 4.623 1.00 0.00 N ATOM 516 CA SER A 38 4.554 -2.682 4.505 1.00 0.00 C ATOM 517 C SER A 38 5.696 -2.119 3.654 1.00 0.00 C ATOM 518 O SER A 38 6.315 -2.848 2.880 1.00 0.00 O ATOM 519 CB SER A 38 4.540 -2.014 5.881 1.00 0.00 C ATOM 520 OG SER A 38 5.854 -1.858 6.412 1.00 0.00 O ATOM 0 H SER A 38 5.619 -4.485 4.418 1.00 0.00 H new ATOM 0 HA SER A 38 3.604 -2.466 4.017 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.061 -1.038 5.805 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.940 -2.611 6.568 1.00 0.00 H new ATOM 0 HG SER A 38 5.803 -1.426 7.290 1.00 0.00 H new ATOM 526 N GLY A 39 5.939 -0.828 3.826 1.00 0.00 N ATOM 527 CA GLY A 39 7.038 -0.177 3.135 1.00 0.00 C ATOM 528 C GLY A 39 6.547 0.533 1.872 1.00 0.00 C ATOM 529 O GLY A 39 7.236 0.538 0.852 1.00 0.00 O ATOM 0 H GLY A 39 5.394 -0.216 4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.515 0.544 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.795 -0.916 2.871 1.00 0.00 H new ATOM 533 N ASP A 40 5.361 1.113 1.980 1.00 0.00 N ATOM 534 CA ASP A 40 4.779 1.840 0.864 1.00 0.00 C ATOM 535 C ASP A 40 4.944 1.018 -0.416 1.00 0.00 C ATOM 536 O ASP A 40 5.370 1.543 -1.443 1.00 0.00 O ATOM 537 CB ASP A 40 5.481 3.183 0.656 1.00 0.00 C ATOM 538 CG ASP A 40 5.422 4.136 1.853 1.00 0.00 C ATOM 539 OD1 ASP A 40 6.107 3.930 2.866 1.00 0.00 O ATOM 540 OD2 ASP A 40 4.622 5.137 1.714 1.00 0.00 O ATOM 0 H ASP A 40 4.787 1.095 2.823 1.00 0.00 H new ATOM 0 HA ASP A 40 3.726 2.013 1.087 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.526 2.995 0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.036 3.679 -0.206 1.00 0.00 H new ATOM 546 N ARG A 41 4.598 -0.257 -0.311 1.00 0.00 N ATOM 547 CA ARG A 41 4.771 -1.173 -1.426 1.00 0.00 C ATOM 548 C ARG A 41 4.456 -2.605 -0.989 1.00 0.00 C ATOM 549 O ARG A 41 3.980 -3.411 -1.787 1.00 0.00 O ATOM 550 CB ARG A 41 6.198 -1.114 -1.971 1.00 0.00 C ATOM 551 CG ARG A 41 6.463 -2.267 -2.941 1.00 0.00 C ATOM 552 CD ARG A 41 7.716 -2.003 -3.777 1.00 0.00 C ATOM 553 NE ARG A 41 7.428 -0.991 -4.817 1.00 0.00 N ATOM 554 CZ ARG A 41 7.902 0.273 -4.796 1.00 0.00 C ATOM 555 NH1 ARG A 41 8.676 0.648 -3.795 1.00 0.00 N ATOM 556 NH2 ARG A 41 7.590 1.139 -5.783 1.00 0.00 N ATOM 0 H ARG A 41 4.199 -0.677 0.528 1.00 0.00 H new ATOM 0 HA ARG A 41 4.082 -0.871 -2.214 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.358 -0.163 -2.479 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.908 -1.158 -1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.583 -3.196 -2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.604 -2.398 -3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.525 -1.656 -3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.054 -2.929 -4.243 1.00 0.00 H new ATOM 0 HE ARG A 41 6.834 -1.266 -5.599 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.907 -0.013 -3.054 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.043 1.599 -3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.991 0.840 -6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.953 2.092 -5.759 1.00 0.00 H new ATOM 569 N CYS A 42 4.737 -2.879 0.277 1.00 0.00 N ATOM 570 CA CYS A 42 4.397 -4.166 0.857 1.00 0.00 C ATOM 571 C CYS A 42 5.520 -5.153 0.527 1.00 0.00 C ATOM 572 O CYS A 42 5.328 -6.365 0.607 1.00 0.00 O ATOM 573 CB CYS A 42 3.037 -4.665 0.370 1.00 0.00 C ATOM 574 SG CYS A 42 1.773 -3.359 0.151 1.00 0.00 S ATOM 0 H CYS A 42 5.196 -2.231 0.917 1.00 0.00 H new ATOM 0 HA CYS A 42 4.307 -4.068 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.174 -5.181 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.660 -5.400 1.081 1.00 0.00 H new ATOM 579 N GLN A 43 6.665 -4.596 0.162 1.00 0.00 N ATOM 580 CA GLN A 43 7.837 -5.409 -0.114 1.00 0.00 C ATOM 581 C GLN A 43 8.596 -5.703 1.183 1.00 0.00 C ATOM 582 O GLN A 43 9.339 -6.680 1.263 1.00 0.00 O ATOM 583 CB GLN A 43 8.747 -4.730 -1.139 1.00 0.00 C ATOM 584 CG GLN A 43 10.216 -4.841 -0.727 1.00 0.00 C ATOM 585 CD GLN A 43 10.547 -3.856 0.395 1.00 0.00 C ATOM 586 OE1 GLN A 43 9.641 -2.895 0.557 1.00 0.00 O flip ATOM 587 NE2 GLN A 43 11.558 -3.960 1.070 1.00 0.00 N flip ATOM 0 H GLN A 43 6.806 -3.592 0.051 1.00 0.00 H new ATOM 0 HA GLN A 43 7.506 -6.355 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.604 -5.189 -2.117 1.00 0.00 H new ATOM 0 HB3 GLN A 43 8.471 -3.680 -1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 43 10.429 -5.858 -0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 43 10.855 -4.645 -1.588 1.00 0.00 H new ATOM 0 HE21 GLN A 43 12.213 -4.722 0.894 1.00 0.00 H new ATOM 0 HE22 GLN A 43 11.748 -3.285 1.811 1.00 0.00 H new ATOM 596 N THR A 44 8.382 -4.839 2.165 1.00 0.00 N ATOM 597 CA THR A 44 9.069 -4.969 3.439 1.00 0.00 C ATOM 598 C THR A 44 8.292 -5.900 4.371 1.00 0.00 C ATOM 599 O THR A 44 7.233 -5.533 4.878 1.00 0.00 O ATOM 600 CB THR A 44 9.272 -3.565 4.011 1.00 0.00 C ATOM 601 OG1 THR A 44 10.319 -3.014 3.216 1.00 0.00 O ATOM 602 CG2 THR A 44 9.853 -3.589 5.426 1.00 0.00 C ATOM 0 H THR A 44 7.743 -4.047 2.104 1.00 0.00 H new ATOM 0 HA THR A 44 10.049 -5.430 3.316 1.00 0.00 H new ATOM 0 HB THR A 44 8.320 -3.034 4.018 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.940 -2.623 2.401 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.978 -2.568 5.786 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.175 -4.127 6.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.821 -4.090 5.413 1.00 0.00 H new ATOM 610 N ARG A 45 8.848 -7.085 4.570 1.00 0.00 N ATOM 611 CA ARG A 45 8.254 -8.047 5.483 1.00 0.00 C ATOM 612 C ARG A 45 8.546 -7.653 6.933 1.00 0.00 C ATOM 613 O ARG A 45 9.606 -7.977 7.466 1.00 0.00 O ATOM 614 CB ARG A 45 8.792 -9.456 5.226 1.00 0.00 C ATOM 615 CG ARG A 45 8.070 -10.113 4.049 1.00 0.00 C ATOM 616 CD ARG A 45 8.680 -11.477 3.723 1.00 0.00 C ATOM 617 NE ARG A 45 10.043 -11.304 3.173 1.00 0.00 N ATOM 618 CZ ARG A 45 10.966 -12.286 3.115 1.00 0.00 C ATOM 619 NH1 ARG A 45 10.649 -13.490 3.555 1.00 0.00 N ATOM 620 NH2 ARG A 45 12.195 -12.043 2.614 1.00 0.00 N ATOM 0 H ARG A 45 9.704 -7.402 4.115 1.00 0.00 H new ATOM 0 HA ARG A 45 7.177 -8.045 5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.861 -9.409 5.020 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.666 -10.066 6.121 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.013 -10.231 4.287 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.130 -9.466 3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.717 -12.092 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.053 -12.002 3.003 1.00 0.00 H new ATOM 0 HE ARG A 45 10.301 -10.384 2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.718 -13.666 3.932 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.335 -14.244 3.518 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.432 -11.111 2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.887 -12.792 2.574 1.00 0.00 H new