USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 1 LYS NZ :NH3+ -117:sc= -2.07 (180deg=-3.07!) USER MOD Set 1.2: A 14 ASN : amide:sc= -3.75 K(o=-7.7,f=-8.9!) USER MOD Set 1.3: A 46 LYS NZ :NH3+ -109:sc= -1.87 (180deg=-0.00545) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN :FLIP amide:sc= -0.529 F(o=-1.5,f=-0.53) USER MOD Single : A 1 LYS N :NH3+ -164:sc= -0.0251 (180deg=-0.207) USER MOD Single : A 2 SER OG : rot -101:sc= 1.58 USER MOD Single : A 6 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.315 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.67 USER MOD Single : A 15 THR OG1 : rot 97:sc= 1 USER MOD Single : A 22 SER OG : rot 180:sc= 0.15 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -31:sc= -5.84! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.47 USER MOD Single : A 38 SER OG : rot 52:sc= 0.0889 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -136:sc= 0.479! USER MOD Single : A 44 TYR OH : rot 180:sc= -0.172 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.961 1.307 1.455 1.00 0.00 N ATOM 2 CA LYS A 1 -5.231 1.089 0.178 1.00 0.00 C ATOM 3 C LYS A 1 -4.078 2.074 0.025 1.00 0.00 C ATOM 4 O LYS A 1 -4.225 3.264 0.304 1.00 0.00 O ATOM 5 CB LYS A 1 -6.219 1.250 -0.981 1.00 0.00 C ATOM 6 CG LYS A 1 -6.442 -0.025 -1.777 1.00 0.00 C ATOM 7 CD LYS A 1 -7.021 0.268 -3.153 1.00 0.00 C ATOM 8 CE LYS A 1 -5.936 0.649 -4.151 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.640 -0.458 -5.106 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.551 0.476 1.664 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.277 1.449 2.226 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.566 2.149 1.370 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.807 0.085 0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.175 1.593 -0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.854 2.027 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.497 -0.557 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.117 -0.683 -1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.558 -0.608 -3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.747 1.078 -3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.249 1.533 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.027 0.916 -3.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.655 -0.769 -4.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.281 -1.256 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.777 -0.122 -6.081 1.00 0.00 H new ATOM 25 N SER A 2 -2.934 1.574 -0.429 1.00 0.00 N ATOM 26 CA SER A 2 -1.765 2.411 -0.630 1.00 0.00 C ATOM 27 C SER A 2 -1.070 2.056 -1.937 1.00 0.00 C ATOM 28 O SER A 2 -1.021 0.890 -2.328 1.00 0.00 O ATOM 29 CB SER A 2 -0.789 2.275 0.538 1.00 0.00 C ATOM 30 OG SER A 2 -0.195 0.990 0.560 1.00 0.00 O ATOM 0 H SER A 2 -2.795 0.591 -0.664 1.00 0.00 H new ATOM 0 HA SER A 2 -2.099 3.447 -0.681 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.013 3.036 0.458 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.314 2.452 1.477 1.00 0.00 H new ATOM 0 HG SER A 2 -0.640 0.436 1.235 1.00 0.00 H new ATOM 36 N CYS A 3 -0.539 3.070 -2.608 1.00 0.00 N ATOM 37 CA CYS A 3 0.142 2.875 -3.880 1.00 0.00 C ATOM 38 C CYS A 3 1.461 2.146 -3.689 1.00 0.00 C ATOM 39 O CYS A 3 2.093 2.256 -2.643 1.00 0.00 O ATOM 40 CB CYS A 3 0.385 4.215 -4.575 1.00 0.00 C ATOM 41 SG CYS A 3 -1.060 5.323 -4.596 1.00 0.00 S ATOM 0 H CYS A 3 -0.567 4.039 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.504 2.263 -4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.211 4.724 -4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.698 4.027 -5.602 1.00 0.00 H new ATOM 46 N CYS A 4 1.876 1.397 -4.703 1.00 0.00 N ATOM 47 CA CYS A 4 3.128 0.651 -4.622 1.00 0.00 C ATOM 48 C CYS A 4 3.779 0.509 -5.997 1.00 0.00 C ATOM 49 O CYS A 4 3.101 0.243 -6.990 1.00 0.00 O ATOM 50 CB CYS A 4 2.885 -0.727 -4.006 1.00 0.00 C ATOM 51 SG CYS A 4 1.942 -0.689 -2.444 1.00 0.00 S ATOM 0 H CYS A 4 1.371 1.290 -5.583 1.00 0.00 H new ATOM 0 HA CYS A 4 3.811 1.210 -3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.350 -1.346 -4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.847 -1.207 -3.826 1.00 0.00 H new ATOM 56 N PRO A 5 5.113 0.691 -6.073 1.00 0.00 N ATOM 57 CA PRO A 5 5.856 0.589 -7.332 1.00 0.00 C ATOM 58 C PRO A 5 6.092 -0.852 -7.773 1.00 0.00 C ATOM 59 O PRO A 5 6.583 -1.095 -8.876 1.00 0.00 O ATOM 60 CB PRO A 5 7.185 1.265 -7.002 1.00 0.00 C ATOM 61 CG PRO A 5 7.375 1.024 -5.545 1.00 0.00 C ATOM 62 CD PRO A 5 5.998 1.018 -4.936 1.00 0.00 C ATOM 0 HA PRO A 5 5.311 1.044 -8.159 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.002 0.839 -7.584 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.155 2.331 -7.227 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.882 0.075 -5.370 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.994 1.803 -5.099 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.916 0.279 -4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.749 1.985 -4.500 1.00 0.00 H new ATOM 70 N ASN A 6 5.749 -1.807 -6.914 1.00 0.00 N ATOM 71 CA ASN A 6 5.938 -3.215 -7.238 1.00 0.00 C ATOM 72 C ASN A 6 5.045 -4.101 -6.379 1.00 0.00 C ATOM 73 O ASN A 6 4.912 -3.884 -5.173 1.00 0.00 O ATOM 74 CB ASN A 6 7.403 -3.610 -7.047 1.00 0.00 C ATOM 75 CG ASN A 6 8.281 -3.148 -8.193 1.00 0.00 C ATOM 76 OD1 ASN A 6 8.181 -3.658 -9.309 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.147 -2.180 -7.921 1.00 0.00 N ATOM 0 H ASN A 6 5.342 -1.633 -5.995 1.00 0.00 H new ATOM 0 HA ASN A 6 5.661 -3.360 -8.282 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.773 -3.183 -6.115 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.475 -4.693 -6.952 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.765 -1.829 -8.652 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.194 -1.787 -6.981 1.00 0.00 H new ATOM 84 N THR A 7 4.440 -5.106 -7.008 1.00 0.00 N ATOM 85 CA THR A 7 3.560 -6.035 -6.307 1.00 0.00 C ATOM 86 C THR A 7 4.197 -6.523 -5.008 1.00 0.00 C ATOM 87 O THR A 7 3.496 -6.895 -4.069 1.00 0.00 O ATOM 88 CB THR A 7 3.210 -7.226 -7.203 1.00 0.00 C ATOM 89 OG1 THR A 7 2.737 -8.315 -6.430 1.00 0.00 O ATOM 90 CG2 THR A 7 4.379 -7.723 -8.029 1.00 0.00 C ATOM 0 H THR A 7 4.544 -5.297 -8.004 1.00 0.00 H new ATOM 0 HA THR A 7 2.643 -5.501 -6.058 1.00 0.00 H new ATOM 0 HB THR A 7 2.440 -6.857 -7.880 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.518 -9.065 -7.021 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.060 -8.567 -8.640 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.734 -6.921 -8.676 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.185 -8.039 -7.366 1.00 0.00 H new ATOM 98 N THR A 8 5.527 -6.512 -4.956 1.00 0.00 N ATOM 99 CA THR A 8 6.242 -6.944 -3.761 1.00 0.00 C ATOM 100 C THR A 8 5.735 -6.185 -2.540 1.00 0.00 C ATOM 101 O THR A 8 5.393 -6.786 -1.523 1.00 0.00 O ATOM 102 CB THR A 8 7.746 -6.724 -3.926 1.00 0.00 C ATOM 103 OG1 THR A 8 8.004 -5.711 -4.881 1.00 0.00 O ATOM 104 CG2 THR A 8 8.485 -7.970 -4.366 1.00 0.00 C ATOM 0 H THR A 8 6.127 -6.210 -5.724 1.00 0.00 H new ATOM 0 HA THR A 8 6.060 -8.009 -3.617 1.00 0.00 H new ATOM 0 HB THR A 8 8.107 -6.435 -2.939 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.972 -5.585 -4.970 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.547 -7.747 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.347 -8.756 -3.624 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.094 -8.305 -5.327 1.00 0.00 H new ATOM 112 N GLY A 9 5.665 -4.861 -2.660 1.00 0.00 N ATOM 113 CA GLY A 9 5.171 -4.046 -1.565 1.00 0.00 C ATOM 114 C GLY A 9 3.666 -4.145 -1.459 1.00 0.00 C ATOM 115 O GLY A 9 3.105 -4.272 -0.362 1.00 0.00 O ATOM 0 H GLY A 9 5.941 -4.341 -3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.628 -4.370 -0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.462 -3.007 -1.719 1.00 0.00 H new ATOM 119 N ARG A 10 3.014 -4.115 -2.617 1.00 0.00 N ATOM 120 CA ARG A 10 1.568 -4.234 -2.680 1.00 0.00 C ATOM 121 C ARG A 10 1.119 -5.499 -1.977 1.00 0.00 C ATOM 122 O ARG A 10 0.038 -5.553 -1.407 1.00 0.00 O ATOM 123 CB ARG A 10 1.098 -4.263 -4.123 1.00 0.00 C ATOM 124 CG ARG A 10 -0.111 -3.391 -4.346 1.00 0.00 C ATOM 125 CD ARG A 10 0.156 -2.337 -5.390 1.00 0.00 C ATOM 126 NE ARG A 10 -0.815 -2.428 -6.459 1.00 0.00 N ATOM 127 CZ ARG A 10 -0.620 -1.974 -7.695 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.515 -1.366 -8.013 1.00 0.00 N ATOM 129 NH2 ARG A 10 -1.564 -2.124 -8.614 1.00 0.00 N ATOM 0 H ARG A 10 3.468 -4.009 -3.524 1.00 0.00 H new ATOM 0 HA ARG A 10 1.131 -3.368 -2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.907 -3.932 -4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.861 -5.289 -4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.954 -4.008 -4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.395 -2.913 -3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.114 -1.347 -4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.162 -2.461 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.710 -2.870 -6.251 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.243 -1.245 -7.309 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.660 -1.020 -8.961 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.440 -2.588 -8.374 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.414 -1.776 -9.561 1.00 0.00 H new ATOM 143 N ASN A 11 1.969 -6.517 -2.023 1.00 0.00 N ATOM 144 CA ASN A 11 1.673 -7.785 -1.393 1.00 0.00 C ATOM 145 C ASN A 11 1.539 -7.611 0.109 1.00 0.00 C ATOM 146 O ASN A 11 0.639 -8.173 0.730 1.00 0.00 O ATOM 147 CB ASN A 11 2.774 -8.791 -1.713 1.00 0.00 C ATOM 148 CG ASN A 11 2.518 -9.545 -3.003 1.00 0.00 C ATOM 149 OD1 ASN A 11 3.489 -9.511 -3.909 1.00 0.00 O flip ATOM 150 ND2 ASN A 11 1.461 -10.150 -3.184 1.00 0.00 N flip ATOM 0 H ASN A 11 2.873 -6.482 -2.495 1.00 0.00 H new ATOM 0 HA ASN A 11 0.726 -8.160 -1.782 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.728 -8.269 -1.785 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.861 -9.502 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.742 -10.149 -2.460 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.304 -10.652 -4.058 1.00 0.00 H new ATOM 157 N ILE A 12 2.436 -6.828 0.694 1.00 0.00 N ATOM 158 CA ILE A 12 2.396 -6.594 2.128 1.00 0.00 C ATOM 159 C ILE A 12 1.199 -5.741 2.506 1.00 0.00 C ATOM 160 O ILE A 12 0.452 -6.095 3.411 1.00 0.00 O ATOM 161 CB ILE A 12 3.681 -5.923 2.651 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.885 -6.824 2.405 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.556 -5.599 4.135 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.615 -6.497 1.129 1.00 0.00 C ATOM 0 H ILE A 12 3.191 -6.350 0.203 1.00 0.00 H new ATOM 0 HA ILE A 12 2.311 -7.575 2.595 1.00 0.00 H new ATOM 0 HB ILE A 12 3.825 -4.989 2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.575 -6.736 3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.554 -7.862 2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.474 -5.126 4.483 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.717 -4.920 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.387 -6.519 4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.462 -7.173 1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.938 -6.612 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.975 -5.469 1.169 1.00 0.00 H new ATOM 176 N TYR A 13 1.016 -4.617 1.822 1.00 0.00 N ATOM 177 CA TYR A 13 -0.104 -3.742 2.127 1.00 0.00 C ATOM 178 C TYR A 13 -1.432 -4.438 1.847 1.00 0.00 C ATOM 179 O TYR A 13 -2.372 -4.365 2.648 1.00 0.00 O ATOM 180 CB TYR A 13 -0.005 -2.448 1.322 1.00 0.00 C ATOM 181 CG TYR A 13 -0.737 -1.291 1.960 1.00 0.00 C ATOM 182 CD1 TYR A 13 -0.097 -0.453 2.864 1.00 0.00 C ATOM 183 CD2 TYR A 13 -2.070 -1.040 1.664 1.00 0.00 C ATOM 184 CE1 TYR A 13 -0.766 0.602 3.454 1.00 0.00 C ATOM 185 CE2 TYR A 13 -2.746 0.013 2.248 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.089 0.831 3.143 1.00 0.00 C ATOM 187 OH TYR A 13 -2.758 1.881 3.729 1.00 0.00 O ATOM 0 H TYR A 13 1.619 -4.296 1.065 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.063 -3.499 3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.045 -2.183 1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.408 -2.618 0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.940 -0.629 3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.587 -1.680 0.964 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.255 1.244 4.156 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.783 0.195 2.005 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.681 1.904 3.402 1.00 0.00 H new ATOM 197 N ASN A 14 -1.503 -5.116 0.707 1.00 0.00 N ATOM 198 CA ASN A 14 -2.704 -5.818 0.308 1.00 0.00 C ATOM 199 C ASN A 14 -2.979 -7.014 1.217 1.00 0.00 C ATOM 200 O ASN A 14 -4.100 -7.184 1.695 1.00 0.00 O ATOM 201 CB ASN A 14 -2.583 -6.267 -1.144 1.00 0.00 C ATOM 202 CG ASN A 14 -2.811 -5.131 -2.131 1.00 0.00 C ATOM 203 OD1 ASN A 14 -3.727 -5.188 -2.952 1.00 0.00 O ATOM 204 ND2 ASN A 14 -1.980 -4.089 -2.059 1.00 0.00 N ATOM 0 H ASN A 14 -0.733 -5.191 0.042 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.547 -5.133 0.402 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.592 -6.691 -1.307 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.305 -7.060 -1.336 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.092 -3.302 -2.699 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.233 -4.079 -1.364 1.00 0.00 H new ATOM 211 N THR A 15 -1.959 -7.838 1.469 1.00 0.00 N ATOM 212 CA THR A 15 -2.140 -8.997 2.337 1.00 0.00 C ATOM 213 C THR A 15 -2.335 -8.540 3.774 1.00 0.00 C ATOM 214 O THR A 15 -3.109 -9.130 4.527 1.00 0.00 O ATOM 215 CB THR A 15 -0.952 -9.950 2.244 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.625 -10.219 0.893 1.00 0.00 O ATOM 217 CG2 THR A 15 -1.198 -11.277 2.928 1.00 0.00 C ATOM 0 H THR A 15 -1.018 -7.726 1.091 1.00 0.00 H new ATOM 0 HA THR A 15 -3.028 -9.536 2.005 1.00 0.00 H new ATOM 0 HB THR A 15 -0.134 -9.440 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.109 -9.634 0.611 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.315 -11.908 2.825 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.403 -11.109 3.985 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.053 -11.771 2.467 1.00 0.00 H new ATOM 225 N CYS A 16 -1.640 -7.465 4.140 1.00 0.00 N ATOM 226 CA CYS A 16 -1.749 -6.904 5.479 1.00 0.00 C ATOM 227 C CYS A 16 -3.208 -6.593 5.775 1.00 0.00 C ATOM 228 O CYS A 16 -3.797 -7.155 6.698 1.00 0.00 O ATOM 229 CB CYS A 16 -0.897 -5.639 5.586 1.00 0.00 C ATOM 230 SG CYS A 16 -1.293 -4.560 6.999 1.00 0.00 S ATOM 0 H CYS A 16 -0.996 -6.967 3.526 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.384 -7.625 6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.151 -5.930 5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.010 -5.064 4.667 1.00 0.00 H new ATOM 235 N ARG A 17 -3.799 -5.720 4.962 1.00 0.00 N ATOM 236 CA ARG A 17 -5.203 -5.378 5.132 1.00 0.00 C ATOM 237 C ARG A 17 -6.035 -6.652 5.056 1.00 0.00 C ATOM 238 O ARG A 17 -6.981 -6.846 5.820 1.00 0.00 O ATOM 239 CB ARG A 17 -5.648 -4.385 4.055 1.00 0.00 C ATOM 240 CG ARG A 17 -5.819 -2.966 4.570 1.00 0.00 C ATOM 241 CD ARG A 17 -7.036 -2.292 3.956 1.00 0.00 C ATOM 242 NE ARG A 17 -7.613 -1.288 4.847 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.573 -0.441 4.485 1.00 0.00 C ATOM 244 NH1 ARG A 17 -9.067 -0.471 3.253 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.043 0.440 5.358 1.00 0.00 N ATOM 0 H ARG A 17 -3.332 -5.244 4.190 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.346 -4.906 6.104 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.915 -4.384 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.592 -4.724 3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.919 -2.982 5.655 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.926 -2.385 4.341 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.753 -1.822 3.014 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.789 -3.045 3.723 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.259 -1.233 5.802 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.711 -1.147 2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.803 0.181 2.983 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.668 0.468 6.306 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.779 1.090 5.081 1.00 0.00 H new ATOM 259 N LEU A 18 -5.649 -7.526 4.131 1.00 0.00 N ATOM 260 CA LEU A 18 -6.320 -8.800 3.936 1.00 0.00 C ATOM 261 C LEU A 18 -6.251 -9.657 5.193 1.00 0.00 C ATOM 262 O LEU A 18 -7.118 -10.498 5.433 1.00 0.00 O ATOM 263 CB LEU A 18 -5.677 -9.535 2.759 1.00 0.00 C ATOM 264 CG LEU A 18 -6.513 -9.564 1.484 1.00 0.00 C ATOM 265 CD1 LEU A 18 -5.805 -10.358 0.397 1.00 0.00 C ATOM 266 CD2 LEU A 18 -7.892 -10.145 1.762 1.00 0.00 C ATOM 0 H LEU A 18 -4.864 -7.368 3.499 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.372 -8.611 3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.719 -9.066 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.467 -10.561 3.062 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.638 -8.540 1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.418 -10.367 -0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.843 -9.896 0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.647 -11.381 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.474 -10.158 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.789 -11.162 2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.402 -9.532 2.505 1.00 0.00 H new ATOM 278 N GLY A 19 -5.218 -9.435 5.990 1.00 0.00 N ATOM 279 CA GLY A 19 -5.053 -10.190 7.212 1.00 0.00 C ATOM 280 C GLY A 19 -5.418 -9.382 8.440 1.00 0.00 C ATOM 281 O GLY A 19 -5.013 -9.718 9.553 1.00 0.00 O ATOM 0 H GLY A 19 -4.490 -8.744 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.674 -11.085 7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.019 -10.524 7.294 1.00 0.00 H new ATOM 285 N GLY A 20 -6.180 -8.309 8.240 1.00 0.00 N ATOM 286 CA GLY A 20 -6.572 -7.472 9.355 1.00 0.00 C ATOM 287 C GLY A 20 -5.379 -6.807 10.007 1.00 0.00 C ATOM 288 O GLY A 20 -5.129 -6.989 11.199 1.00 0.00 O ATOM 0 H GLY A 20 -6.530 -8.008 7.330 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.269 -6.709 9.009 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.100 -8.075 10.094 1.00 0.00 H new ATOM 292 N GLY A 21 -4.643 -6.036 9.218 1.00 0.00 N ATOM 293 CA GLY A 21 -3.477 -5.347 9.720 1.00 0.00 C ATOM 294 C GLY A 21 -3.561 -3.857 9.485 1.00 0.00 C ATOM 295 O GLY A 21 -3.703 -3.403 8.349 1.00 0.00 O ATOM 0 H GLY A 21 -4.838 -5.876 8.230 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.372 -5.541 10.787 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.584 -5.742 9.235 1.00 0.00 H new ATOM 299 N SER A 22 -3.484 -3.100 10.569 1.00 0.00 N ATOM 300 CA SER A 22 -3.560 -1.641 10.513 1.00 0.00 C ATOM 301 C SER A 22 -2.800 -1.084 9.315 1.00 0.00 C ATOM 302 O SER A 22 -1.871 -1.709 8.806 1.00 0.00 O ATOM 303 CB SER A 22 -3.010 -1.025 11.801 1.00 0.00 C ATOM 304 OG SER A 22 -2.897 -1.997 12.826 1.00 0.00 O ATOM 0 H SER A 22 -3.368 -3.474 11.511 1.00 0.00 H new ATOM 0 HA SER A 22 -4.612 -1.375 10.404 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.033 -0.582 11.607 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.666 -0.219 12.131 1.00 0.00 H new ATOM 0 HG SER A 22 -2.542 -1.577 13.637 1.00 0.00 H new ATOM 310 N ARG A 23 -3.215 0.093 8.872 1.00 0.00 N ATOM 311 CA ARG A 23 -2.594 0.748 7.728 1.00 0.00 C ATOM 312 C ARG A 23 -1.114 1.003 7.975 1.00 0.00 C ATOM 313 O ARG A 23 -0.289 0.876 7.071 1.00 0.00 O ATOM 314 CB ARG A 23 -3.316 2.066 7.430 1.00 0.00 C ATOM 315 CG ARG A 23 -2.600 2.947 6.419 1.00 0.00 C ATOM 316 CD ARG A 23 -1.710 3.970 7.108 1.00 0.00 C ATOM 317 NE ARG A 23 -2.471 5.118 7.597 1.00 0.00 N ATOM 318 CZ ARG A 23 -1.944 6.101 8.324 1.00 0.00 C ATOM 319 NH1 ARG A 23 -0.658 6.081 8.647 1.00 0.00 N ATOM 320 NH2 ARG A 23 -2.708 7.108 8.727 1.00 0.00 N ATOM 0 H ARG A 23 -3.984 0.618 9.289 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.680 0.086 6.866 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.317 1.845 7.060 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.436 2.621 8.360 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.998 2.327 5.755 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.333 3.460 5.797 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.192 3.497 7.942 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.945 4.313 6.411 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.464 5.169 7.368 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.067 5.309 8.338 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.260 6.837 9.204 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.697 7.128 8.480 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.306 7.862 9.284 1.00 0.00 H new ATOM 334 N GLU A 24 -0.791 1.374 9.201 1.00 0.00 N ATOM 335 CA GLU A 24 0.586 1.666 9.577 1.00 0.00 C ATOM 336 C GLU A 24 1.432 0.400 9.627 1.00 0.00 C ATOM 337 O GLU A 24 2.610 0.418 9.270 1.00 0.00 O ATOM 338 CB GLU A 24 0.623 2.386 10.926 1.00 0.00 C ATOM 339 CG GLU A 24 -0.592 3.265 11.170 1.00 0.00 C ATOM 340 CD GLU A 24 -0.353 4.311 12.241 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.153 3.949 13.323 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.674 5.494 11.997 1.00 0.00 O ATOM 0 H GLU A 24 -1.465 1.481 9.959 1.00 0.00 H new ATOM 0 HA GLU A 24 1.011 2.318 8.814 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.694 1.646 11.723 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.523 2.999 10.979 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.869 3.761 10.240 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.435 2.639 11.461 1.00 0.00 H new ATOM 349 N ARG A 25 0.830 -0.697 10.069 1.00 0.00 N ATOM 350 CA ARG A 25 1.542 -1.966 10.157 1.00 0.00 C ATOM 351 C ARG A 25 2.128 -2.352 8.802 1.00 0.00 C ATOM 352 O ARG A 25 3.298 -2.718 8.700 1.00 0.00 O ATOM 353 CB ARG A 25 0.604 -3.068 10.656 1.00 0.00 C ATOM 354 CG ARG A 25 0.642 -3.262 12.163 1.00 0.00 C ATOM 355 CD ARG A 25 -0.238 -4.422 12.597 1.00 0.00 C ATOM 356 NE ARG A 25 0.219 -5.018 13.850 1.00 0.00 N ATOM 357 CZ ARG A 25 -0.183 -6.206 14.297 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.051 -6.926 13.598 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.281 -6.673 15.447 1.00 0.00 N ATOM 0 H ARG A 25 -0.144 -0.734 10.371 1.00 0.00 H new ATOM 0 HA ARG A 25 2.360 -1.849 10.867 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.416 -2.830 10.354 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.869 -4.007 10.170 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.668 -3.443 12.482 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.311 -2.348 12.657 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.264 -4.074 12.714 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.247 -5.182 11.816 1.00 0.00 H new ATOM 0 HE ARG A 25 0.886 -4.493 14.416 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.414 -6.570 12.714 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.356 -7.835 13.945 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.946 -6.122 15.990 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.027 -7.583 15.789 1.00 0.00 H new ATOM 373 N CYS A 26 1.303 -2.261 7.764 1.00 0.00 N ATOM 374 CA CYS A 26 1.737 -2.595 6.410 1.00 0.00 C ATOM 375 C CYS A 26 2.708 -1.550 5.876 1.00 0.00 C ATOM 376 O CYS A 26 3.676 -1.882 5.194 1.00 0.00 O ATOM 377 CB CYS A 26 0.550 -2.733 5.441 1.00 0.00 C ATOM 378 SG CYS A 26 -1.104 -2.702 6.212 1.00 0.00 S ATOM 0 H CYS A 26 0.331 -1.959 7.833 1.00 0.00 H new ATOM 0 HA CYS A 26 2.241 -3.559 6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.605 -1.927 4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.658 -3.669 4.893 1.00 0.00 H new ATOM 383 N ALA A 27 2.438 -0.286 6.178 1.00 0.00 N ATOM 384 CA ALA A 27 3.286 0.803 5.713 1.00 0.00 C ATOM 385 C ALA A 27 4.688 0.705 6.305 1.00 0.00 C ATOM 386 O ALA A 27 5.681 0.919 5.610 1.00 0.00 O ATOM 387 CB ALA A 27 2.652 2.146 6.050 1.00 0.00 C ATOM 0 H ALA A 27 1.641 0.009 6.741 1.00 0.00 H new ATOM 0 HA ALA A 27 3.378 0.721 4.630 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.296 2.951 5.697 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.679 2.221 5.565 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.527 2.229 7.130 1.00 0.00 H new ATOM 393 N SER A 28 4.763 0.381 7.590 1.00 0.00 N ATOM 394 CA SER A 28 6.044 0.256 8.272 1.00 0.00 C ATOM 395 C SER A 28 6.805 -0.975 7.787 1.00 0.00 C ATOM 396 O SER A 28 8.017 -0.927 7.581 1.00 0.00 O ATOM 397 CB SER A 28 5.835 0.178 9.785 1.00 0.00 C ATOM 398 OG SER A 28 7.073 0.186 10.473 1.00 0.00 O ATOM 0 H SER A 28 3.951 0.200 8.181 1.00 0.00 H new ATOM 0 HA SER A 28 6.637 1.140 8.039 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.227 1.020 10.115 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.284 -0.729 10.033 1.00 0.00 H new ATOM 0 HG SER A 28 6.911 0.137 11.438 1.00 0.00 H new ATOM 404 N LEU A 29 6.084 -2.079 7.616 1.00 0.00 N ATOM 405 CA LEU A 29 6.688 -3.328 7.165 1.00 0.00 C ATOM 406 C LEU A 29 7.121 -3.241 5.703 1.00 0.00 C ATOM 407 O LEU A 29 8.246 -3.601 5.358 1.00 0.00 O ATOM 408 CB LEU A 29 5.705 -4.486 7.351 1.00 0.00 C ATOM 409 CG LEU A 29 6.269 -5.700 8.093 1.00 0.00 C ATOM 410 CD1 LEU A 29 5.151 -6.480 8.766 1.00 0.00 C ATOM 411 CD2 LEU A 29 7.047 -6.593 7.140 1.00 0.00 C ATOM 0 H LEU A 29 5.079 -2.134 7.783 1.00 0.00 H new ATOM 0 HA LEU A 29 7.576 -3.508 7.770 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.834 -4.120 7.894 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.357 -4.808 6.370 1.00 0.00 H new ATOM 0 HG LEU A 29 6.952 -5.345 8.865 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.571 -7.340 9.289 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.637 -5.836 9.480 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.443 -6.824 8.012 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.441 -7.451 7.685 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.386 -6.940 6.345 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.873 -6.029 6.705 1.00 0.00 H new ATOM 423 N SER A 30 6.220 -2.769 4.847 1.00 0.00 N ATOM 424 CA SER A 30 6.512 -2.646 3.424 1.00 0.00 C ATOM 425 C SER A 30 7.135 -1.291 3.105 1.00 0.00 C ATOM 426 O SER A 30 8.322 -1.200 2.793 1.00 0.00 O ATOM 427 CB SER A 30 5.238 -2.849 2.600 1.00 0.00 C ATOM 428 OG SER A 30 5.482 -3.682 1.481 1.00 0.00 O ATOM 0 H SER A 30 5.283 -2.466 5.114 1.00 0.00 H new ATOM 0 HA SER A 30 7.232 -3.421 3.160 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.463 -3.293 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.861 -1.883 2.263 1.00 0.00 H new ATOM 0 HG SER A 30 6.405 -3.558 1.176 1.00 0.00 H new ATOM 434 N GLY A 31 6.327 -0.238 3.184 1.00 0.00 N ATOM 435 CA GLY A 31 6.819 1.096 2.899 1.00 0.00 C ATOM 436 C GLY A 31 6.217 1.678 1.636 1.00 0.00 C ATOM 437 O GLY A 31 6.855 2.472 0.943 1.00 0.00 O ATOM 0 H GLY A 31 5.341 -0.286 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.593 1.751 3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.904 1.066 2.800 1.00 0.00 H new ATOM 441 N CYS A 32 4.984 1.284 1.335 1.00 0.00 N ATOM 442 CA CYS A 32 4.293 1.769 0.148 1.00 0.00 C ATOM 443 C CYS A 32 3.927 3.245 0.305 1.00 0.00 C ATOM 444 O CYS A 32 4.338 3.892 1.268 1.00 0.00 O ATOM 445 CB CYS A 32 3.042 0.924 -0.106 1.00 0.00 C ATOM 446 SG CYS A 32 3.374 -0.626 -1.006 1.00 0.00 S ATOM 0 H CYS A 32 4.443 0.629 1.899 1.00 0.00 H new ATOM 0 HA CYS A 32 4.958 1.677 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.575 0.686 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.324 1.516 -0.673 1.00 0.00 H new ATOM 451 N LYS A 33 3.160 3.777 -0.644 1.00 0.00 N ATOM 452 CA LYS A 33 2.757 5.177 -0.599 1.00 0.00 C ATOM 453 C LYS A 33 1.285 5.309 -0.233 1.00 0.00 C ATOM 454 O LYS A 33 0.414 4.753 -0.901 1.00 0.00 O ATOM 455 CB LYS A 33 3.022 5.850 -1.946 1.00 0.00 C ATOM 456 CG LYS A 33 3.035 7.369 -1.877 1.00 0.00 C ATOM 457 CD LYS A 33 4.041 7.872 -0.854 1.00 0.00 C ATOM 458 CE LYS A 33 3.383 8.143 0.489 1.00 0.00 C ATOM 459 NZ LYS A 33 3.808 9.451 1.061 1.00 0.00 N ATOM 0 H LYS A 33 2.807 3.261 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 33 3.349 5.674 0.170 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.981 5.504 -2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.259 5.534 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.278 7.777 -2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.040 7.731 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.834 7.135 -0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.509 8.785 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.299 8.133 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.635 7.343 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.338 9.599 1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.839 9.452 1.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.545 10.217 0.409 1.00 0.00 H new ATOM 473 N ILE A 34 1.014 6.048 0.835 1.00 0.00 N ATOM 474 CA ILE A 34 -0.348 6.253 1.297 1.00 0.00 C ATOM 475 C ILE A 34 -0.866 7.630 0.891 1.00 0.00 C ATOM 476 O ILE A 34 -0.354 8.654 1.342 1.00 0.00 O ATOM 477 CB ILE A 34 -0.442 6.098 2.829 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.902 6.092 3.277 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.331 7.204 3.533 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.184 5.092 4.376 1.00 0.00 C ATOM 0 H ILE A 34 1.724 6.516 1.398 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.968 5.491 0.825 1.00 0.00 H new ATOM 0 HB ILE A 34 0.007 5.144 3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.173 7.089 3.624 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.537 5.869 2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.250 7.074 4.612 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.380 7.159 3.239 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.083 8.173 3.252 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.238 5.138 4.648 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.944 4.088 4.025 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.574 5.328 5.248 1.00 0.00 H new ATOM 492 N ILE A 35 -1.886 7.649 0.037 1.00 0.00 N ATOM 493 CA ILE A 35 -2.467 8.909 -0.420 1.00 0.00 C ATOM 494 C ILE A 35 -3.800 9.187 0.285 1.00 0.00 C ATOM 495 O ILE A 35 -3.808 9.703 1.403 1.00 0.00 O ATOM 496 CB ILE A 35 -2.648 8.951 -1.964 1.00 0.00 C ATOM 497 CG1 ILE A 35 -2.492 7.557 -2.586 1.00 0.00 C ATOM 498 CG2 ILE A 35 -1.645 9.913 -2.582 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.669 6.638 -2.335 1.00 0.00 C ATOM 0 H ILE A 35 -2.325 6.814 -0.350 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.760 9.695 -0.155 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.659 9.300 -2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.350 7.664 -3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.589 7.092 -2.190 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.780 9.935 -3.663 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.802 10.912 -2.176 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.633 9.582 -2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.484 5.673 -2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.800 6.499 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.572 7.080 -2.757 1.00 0.00 H new ATOM 511 N SER A 36 -4.924 8.843 -0.354 1.00 0.00 N ATOM 512 CA SER A 36 -6.249 9.061 0.234 1.00 0.00 C ATOM 513 C SER A 36 -7.341 9.012 -0.833 1.00 0.00 C ATOM 514 O SER A 36 -8.295 9.789 -0.790 1.00 0.00 O ATOM 515 CB SER A 36 -6.310 10.408 0.961 1.00 0.00 C ATOM 516 OG SER A 36 -5.550 11.391 0.281 1.00 0.00 O ATOM 0 H SER A 36 -4.942 8.412 -1.279 1.00 0.00 H new ATOM 0 HA SER A 36 -6.420 8.259 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.347 10.736 1.039 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.934 10.293 1.978 1.00 0.00 H new ATOM 0 HG SER A 36 -5.607 12.241 0.765 1.00 0.00 H new ATOM 522 N ALA A 37 -7.201 8.096 -1.789 1.00 0.00 N ATOM 523 CA ALA A 37 -8.184 7.958 -2.861 1.00 0.00 C ATOM 524 C ALA A 37 -7.728 6.940 -3.901 1.00 0.00 C ATOM 525 O ALA A 37 -8.168 5.790 -3.895 1.00 0.00 O ATOM 526 CB ALA A 37 -8.449 9.306 -3.521 1.00 0.00 C ATOM 0 H ALA A 37 -6.421 7.441 -1.843 1.00 0.00 H new ATOM 0 HA ALA A 37 -9.112 7.596 -2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -9.184 9.183 -4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.832 10.006 -2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.521 9.694 -3.941 1.00 0.00 H new ATOM 532 N SER A 38 -6.847 7.373 -4.797 1.00 0.00 N ATOM 533 CA SER A 38 -6.335 6.502 -5.848 1.00 0.00 C ATOM 534 C SER A 38 -5.109 7.117 -6.518 1.00 0.00 C ATOM 535 O SER A 38 -4.126 6.426 -6.785 1.00 0.00 O ATOM 536 CB SER A 38 -7.422 6.232 -6.890 1.00 0.00 C ATOM 537 OG SER A 38 -7.906 4.905 -6.790 1.00 0.00 O ATOM 0 H SER A 38 -6.473 8.322 -4.816 1.00 0.00 H new ATOM 0 HA SER A 38 -6.039 5.558 -5.391 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.245 6.934 -6.752 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.022 6.402 -7.890 1.00 0.00 H new ATOM 0 HG SER A 38 -8.169 4.721 -5.864 1.00 0.00 H new ATOM 543 N THR A 39 -5.174 8.418 -6.786 1.00 0.00 N ATOM 544 CA THR A 39 -4.065 9.123 -7.425 1.00 0.00 C ATOM 545 C THR A 39 -2.768 8.914 -6.648 1.00 0.00 C ATOM 546 O THR A 39 -2.752 8.988 -5.420 1.00 0.00 O ATOM 547 CB THR A 39 -4.377 10.618 -7.528 1.00 0.00 C ATOM 548 OG1 THR A 39 -3.216 11.348 -7.880 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.916 11.207 -6.242 1.00 0.00 C ATOM 0 H THR A 39 -5.980 9.005 -6.572 1.00 0.00 H new ATOM 0 HA THR A 39 -3.936 8.715 -8.428 1.00 0.00 H new ATOM 0 HB THR A 39 -5.145 10.701 -8.297 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.435 12.301 -7.943 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.116 12.269 -6.384 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.840 10.697 -5.967 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.181 11.079 -5.447 1.00 0.00 H new ATOM 557 N CYS A 40 -1.685 8.647 -7.371 1.00 0.00 N ATOM 558 CA CYS A 40 -0.388 8.423 -6.742 1.00 0.00 C ATOM 559 C CYS A 40 0.676 9.353 -7.326 1.00 0.00 C ATOM 560 O CYS A 40 0.631 9.702 -8.505 1.00 0.00 O ATOM 561 CB CYS A 40 0.031 6.963 -6.912 1.00 0.00 C ATOM 562 SG CYS A 40 -1.298 5.765 -6.564 1.00 0.00 S ATOM 0 H CYS A 40 -1.679 8.581 -8.389 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.481 8.645 -5.679 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.383 6.813 -7.933 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.873 6.758 -6.251 1.00 0.00 H new ATOM 567 N PRO A 41 1.643 9.778 -6.491 1.00 0.00 N ATOM 568 CA PRO A 41 2.720 10.687 -6.910 1.00 0.00 C ATOM 569 C PRO A 41 3.613 10.112 -8.015 1.00 0.00 C ATOM 570 O PRO A 41 3.456 10.454 -9.186 1.00 0.00 O ATOM 571 CB PRO A 41 3.530 10.906 -5.624 1.00 0.00 C ATOM 572 CG PRO A 41 3.178 9.754 -4.746 1.00 0.00 C ATOM 573 CD PRO A 41 1.753 9.420 -5.067 1.00 0.00 C ATOM 0 HA PRO A 41 2.314 11.602 -7.342 1.00 0.00 H new ATOM 0 HB2 PRO A 41 4.600 10.932 -5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 41 3.273 11.855 -5.152 1.00 0.00 H new ATOM 0 HG2 PRO A 41 3.832 8.903 -4.936 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.292 10.015 -3.694 1.00 0.00 H new ATOM 0 HD2 PRO A 41 1.538 8.365 -4.898 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.056 9.990 -4.452 1.00 0.00 H new ATOM 581 N SER A 42 4.564 9.257 -7.633 1.00 0.00 N ATOM 582 CA SER A 42 5.498 8.660 -8.589 1.00 0.00 C ATOM 583 C SER A 42 4.785 8.158 -9.849 1.00 0.00 C ATOM 584 O SER A 42 4.579 8.921 -10.793 1.00 0.00 O ATOM 585 CB SER A 42 6.284 7.525 -7.927 1.00 0.00 C ATOM 586 OG SER A 42 5.442 6.429 -7.621 1.00 0.00 O ATOM 0 H SER A 42 4.707 8.962 -6.667 1.00 0.00 H new ATOM 0 HA SER A 42 6.194 9.440 -8.899 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.084 7.198 -8.591 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.756 7.890 -7.015 1.00 0.00 H new ATOM 0 HG SER A 42 5.644 6.103 -6.719 1.00 0.00 H new ATOM 592 N ASP A 43 4.415 6.878 -9.871 1.00 0.00 N ATOM 593 CA ASP A 43 3.739 6.309 -11.029 1.00 0.00 C ATOM 594 C ASP A 43 3.213 4.906 -10.739 1.00 0.00 C ATOM 595 O ASP A 43 3.168 4.058 -11.629 1.00 0.00 O ATOM 596 CB ASP A 43 4.688 6.269 -12.227 1.00 0.00 C ATOM 597 CG ASP A 43 3.957 6.053 -13.537 1.00 0.00 C ATOM 598 OD1 ASP A 43 3.349 7.020 -14.044 1.00 0.00 O ATOM 599 OD2 ASP A 43 3.993 4.918 -14.058 1.00 0.00 O ATOM 0 H ASP A 43 4.572 6.223 -9.105 1.00 0.00 H new ATOM 0 HA ASP A 43 2.887 6.948 -11.261 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.247 7.204 -12.276 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.415 5.470 -12.084 1.00 0.00 H new ATOM 604 N TYR A 44 2.803 4.668 -9.496 1.00 0.00 N ATOM 605 CA TYR A 44 2.264 3.366 -9.114 1.00 0.00 C ATOM 606 C TYR A 44 0.747 3.444 -8.951 1.00 0.00 C ATOM 607 O TYR A 44 0.244 3.678 -7.852 1.00 0.00 O ATOM 608 CB TYR A 44 2.907 2.837 -7.823 1.00 0.00 C ATOM 609 CG TYR A 44 3.460 3.898 -6.892 1.00 0.00 C ATOM 610 CD1 TYR A 44 2.698 4.997 -6.517 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.745 3.787 -6.376 1.00 0.00 C ATOM 612 CE1 TYR A 44 3.202 5.955 -5.656 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.255 4.740 -5.517 1.00 0.00 C ATOM 614 CZ TYR A 44 4.481 5.821 -5.159 1.00 0.00 C ATOM 615 OH TYR A 44 4.985 6.772 -4.302 1.00 0.00 O ATOM 0 H TYR A 44 2.833 5.354 -8.741 1.00 0.00 H new ATOM 0 HA TYR A 44 2.504 2.667 -9.915 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.164 2.252 -7.280 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.715 2.156 -8.092 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.696 5.105 -6.904 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.356 2.940 -6.652 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.597 6.804 -5.374 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.257 4.638 -5.127 1.00 0.00 H new ATOM 0 HH TYR A 44 5.898 6.528 -4.043 1.00 0.00 H new ATOM 625 N PRO A 45 0.000 3.263 -10.054 1.00 0.00 N ATOM 626 CA PRO A 45 -1.467 3.329 -10.041 1.00 0.00 C ATOM 627 C PRO A 45 -2.122 2.143 -9.335 1.00 0.00 C ATOM 628 O PRO A 45 -2.928 1.426 -9.928 1.00 0.00 O ATOM 629 CB PRO A 45 -1.832 3.330 -11.527 1.00 0.00 C ATOM 630 CG PRO A 45 -0.701 2.627 -12.192 1.00 0.00 C ATOM 631 CD PRO A 45 0.526 2.996 -11.407 1.00 0.00 C ATOM 0 HA PRO A 45 -1.820 4.201 -9.491 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.777 2.816 -11.703 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.946 4.345 -11.907 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.856 1.548 -12.191 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.607 2.935 -13.233 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.257 2.188 -11.401 1.00 0.00 H new ATOM 0 HD3 PRO A 45 1.022 3.872 -11.825 1.00 0.00 H new ATOM 639 N LYS A 46 -1.789 1.950 -8.063 1.00 0.00 N ATOM 640 CA LYS A 46 -2.365 0.864 -7.282 1.00 0.00 C ATOM 641 C LYS A 46 -3.844 1.138 -7.011 1.00 0.00 C ATOM 642 O LYS A 46 -4.149 2.194 -6.417 1.00 0.00 O ATOM 643 CB LYS A 46 -1.574 0.700 -5.979 1.00 0.00 C ATOM 644 CG LYS A 46 -2.418 0.516 -4.724 1.00 0.00 C ATOM 645 CD LYS A 46 -2.197 -0.853 -4.102 1.00 0.00 C ATOM 646 CE LYS A 46 -3.219 -1.143 -3.020 1.00 0.00 C ATOM 647 NZ LYS A 46 -4.071 -2.322 -3.348 1.00 0.00 N ATOM 648 OXT LYS A 46 -4.682 0.296 -7.396 1.00 0.00 O ATOM 0 H LYS A 46 -1.124 2.531 -7.553 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.301 -0.069 -7.842 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.912 -0.160 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.940 1.576 -5.845 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.169 1.291 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.472 0.639 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.257 -1.619 -4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.194 -0.904 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.705 -1.321 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.853 -0.268 -2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.034 -2.002 -3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.671 -2.822 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.102 -2.965 -2.532 1.00 0.00 H new TER 662 LYS A 46