USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 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 23 SER OG : rot 180:sc=-0.00506 USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.074 X(o=-0.079,f=-0.079) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 51:sc= 0.558 USER MOD Single : A 10 THR OG1 : rot 85:sc= 0.481 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0514 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.183) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.678 10.149 4.302 1.00 0.00 N ATOM 2 CA GLY A 1 7.422 10.840 3.884 1.00 0.00 C ATOM 3 C GLY A 1 6.389 9.806 3.424 1.00 0.00 C ATOM 4 O GLY A 1 5.311 9.708 3.979 1.00 0.00 O ATOM 0 H1 GLY A 1 9.376 10.855 4.613 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.471 9.497 5.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.063 9.613 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.023 11.422 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.633 11.541 3.076 1.00 0.00 H new ATOM 10 N CYS A 2 6.714 9.032 2.415 1.00 0.00 N ATOM 11 CA CYS A 2 5.752 7.998 1.912 1.00 0.00 C ATOM 12 C CYS A 2 5.588 6.868 2.942 1.00 0.00 C ATOM 13 O CYS A 2 6.338 6.769 3.896 1.00 0.00 O ATOM 14 CB CYS A 2 6.382 7.461 0.622 1.00 0.00 C ATOM 15 SG CYS A 2 7.907 6.567 1.013 1.00 0.00 S ATOM 0 H CYS A 2 7.604 9.071 1.918 1.00 0.00 H new ATOM 0 HA CYS A 2 4.759 8.413 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.682 6.799 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.596 8.284 -0.059 1.00 0.00 H new ATOM 20 N LYS A 3 4.611 6.016 2.751 1.00 0.00 N ATOM 21 CA LYS A 3 4.392 4.890 3.713 1.00 0.00 C ATOM 22 C LYS A 3 5.340 3.723 3.394 1.00 0.00 C ATOM 23 O LYS A 3 6.121 3.783 2.462 1.00 0.00 O ATOM 24 CB LYS A 3 2.932 4.469 3.518 1.00 0.00 C ATOM 25 CG LYS A 3 2.009 5.469 4.220 1.00 0.00 C ATOM 26 CD LYS A 3 2.097 5.276 5.737 1.00 0.00 C ATOM 27 CE LYS A 3 2.722 6.517 6.377 1.00 0.00 C ATOM 28 NZ LYS A 3 2.935 6.154 7.807 1.00 0.00 N ATOM 0 H LYS A 3 3.955 6.051 1.971 1.00 0.00 H new ATOM 0 HA LYS A 3 4.592 5.187 4.742 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.695 4.425 2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.775 3.469 3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.293 6.488 3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.982 5.328 3.885 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.103 5.103 6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.696 4.395 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.663 6.778 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.065 7.382 6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.362 6.958 8.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.022 5.917 8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.570 5.333 7.866 1.00 0.00 H new ATOM 42 N GLY A 4 5.278 2.665 4.167 1.00 0.00 N ATOM 43 CA GLY A 4 6.177 1.495 3.919 1.00 0.00 C ATOM 44 C GLY A 4 5.342 0.229 3.707 1.00 0.00 C ATOM 45 O GLY A 4 4.796 0.009 2.643 1.00 0.00 O ATOM 0 H GLY A 4 4.643 2.562 4.959 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.798 1.682 3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.851 1.358 4.764 1.00 0.00 H new ATOM 49 N PHE A 5 5.246 -0.607 4.713 1.00 0.00 N ATOM 50 CA PHE A 5 4.452 -1.869 4.577 1.00 0.00 C ATOM 51 C PHE A 5 3.492 -2.025 5.764 1.00 0.00 C ATOM 52 O PHE A 5 3.837 -1.738 6.896 1.00 0.00 O ATOM 53 CB PHE A 5 5.498 -2.990 4.570 1.00 0.00 C ATOM 54 CG PHE A 5 4.807 -4.336 4.537 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.316 -4.844 3.329 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.660 -5.073 5.719 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.677 -6.090 3.303 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.021 -6.317 5.691 1.00 0.00 C ATOM 59 CZ PHE A 5 3.529 -6.826 4.483 1.00 0.00 C ATOM 0 H PHE A 5 5.684 -0.469 5.624 1.00 0.00 H new ATOM 0 HA PHE A 5 3.837 -1.880 3.677 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.151 -2.885 3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.129 -2.917 5.456 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.430 -4.276 2.418 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.040 -4.681 6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.298 -6.483 2.371 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.907 -6.885 6.602 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.035 -7.786 4.462 1.00 0.00 H new ATOM 69 N GLY A 6 2.287 -2.478 5.508 1.00 0.00 N ATOM 70 CA GLY A 6 1.291 -2.657 6.608 1.00 0.00 C ATOM 71 C GLY A 6 0.683 -1.301 7.004 1.00 0.00 C ATOM 72 O GLY A 6 -0.037 -1.206 7.980 1.00 0.00 O ATOM 0 H GLY A 6 1.951 -2.732 4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.502 -3.337 6.286 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.772 -3.114 7.473 1.00 0.00 H new ATOM 76 N ASP A 7 0.963 -0.255 6.260 1.00 0.00 N ATOM 77 CA ASP A 7 0.398 1.088 6.600 1.00 0.00 C ATOM 78 C ASP A 7 -0.940 1.295 5.886 1.00 0.00 C ATOM 79 O ASP A 7 -1.089 0.955 4.729 1.00 0.00 O ATOM 80 CB ASP A 7 1.433 2.099 6.095 1.00 0.00 C ATOM 81 CG ASP A 7 2.716 1.990 6.924 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.571 1.201 6.557 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.823 2.700 7.910 1.00 0.00 O ATOM 0 H ASP A 7 1.559 -0.275 5.432 1.00 0.00 H new ATOM 0 HA ASP A 7 0.211 1.195 7.669 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.652 1.914 5.044 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.030 3.110 6.163 1.00 0.00 H new ATOM 88 N SER A 8 -1.909 1.860 6.565 1.00 0.00 N ATOM 89 CA SER A 8 -3.240 2.098 5.924 1.00 0.00 C ATOM 90 C SER A 8 -3.130 3.223 4.883 1.00 0.00 C ATOM 91 O SER A 8 -3.373 4.381 5.172 1.00 0.00 O ATOM 92 CB SER A 8 -4.179 2.500 7.068 1.00 0.00 C ATOM 93 OG SER A 8 -3.611 3.586 7.795 1.00 0.00 O ATOM 0 H SER A 8 -1.836 2.166 7.535 1.00 0.00 H new ATOM 0 HA SER A 8 -3.608 1.216 5.399 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.152 2.786 6.669 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.343 1.651 7.732 1.00 0.00 H new ATOM 0 HG SER A 8 -3.353 4.297 7.172 1.00 0.00 H new ATOM 99 N CYS A 9 -2.757 2.886 3.674 1.00 0.00 N ATOM 100 CA CYS A 9 -2.620 3.926 2.609 1.00 0.00 C ATOM 101 C CYS A 9 -3.912 4.029 1.792 1.00 0.00 C ATOM 102 O CYS A 9 -4.613 3.053 1.591 1.00 0.00 O ATOM 103 CB CYS A 9 -1.453 3.456 1.730 1.00 0.00 C ATOM 104 SG CYS A 9 -1.927 1.961 0.820 1.00 0.00 S ATOM 0 H CYS A 9 -2.541 1.934 3.378 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.435 4.916 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.173 4.244 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.579 3.253 2.349 1.00 0.00 H new ATOM 109 N THR A 10 -4.231 5.209 1.322 1.00 0.00 N ATOM 110 CA THR A 10 -5.476 5.392 0.515 1.00 0.00 C ATOM 111 C THR A 10 -5.205 5.044 -0.955 1.00 0.00 C ATOM 112 O THR A 10 -4.286 5.575 -1.551 1.00 0.00 O ATOM 113 CB THR A 10 -5.837 6.877 0.655 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.908 7.224 2.031 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.191 7.143 -0.008 1.00 0.00 C ATOM 0 H THR A 10 -3.681 6.056 1.463 1.00 0.00 H new ATOM 0 HA THR A 10 -6.285 4.746 0.856 1.00 0.00 H new ATOM 0 HB THR A 10 -5.070 7.480 0.168 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.011 7.441 2.360 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.445 8.198 0.093 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.136 6.883 -1.065 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.958 6.538 0.475 1.00 0.00 H new ATOM 123 N PRO A 11 -6.019 4.165 -1.495 1.00 0.00 N ATOM 124 CA PRO A 11 -5.860 3.756 -2.913 1.00 0.00 C ATOM 125 C PRO A 11 -6.275 4.903 -3.839 1.00 0.00 C ATOM 126 O PRO A 11 -7.357 5.449 -3.723 1.00 0.00 O ATOM 127 CB PRO A 11 -6.798 2.563 -3.055 1.00 0.00 C ATOM 128 CG PRO A 11 -7.822 2.747 -1.981 1.00 0.00 C ATOM 129 CD PRO A 11 -7.147 3.478 -0.849 1.00 0.00 C ATOM 0 HA PRO A 11 -4.833 3.506 -3.179 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.261 2.540 -4.042 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.262 1.622 -2.932 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.674 3.316 -2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.205 1.784 -1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.824 4.185 -0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.806 2.790 -0.076 1.00 0.00 H new ATOM 137 N GLY A 12 -5.408 5.281 -4.738 1.00 0.00 N ATOM 138 CA GLY A 12 -5.721 6.408 -5.663 1.00 0.00 C ATOM 139 C GLY A 12 -4.983 7.667 -5.191 1.00 0.00 C ATOM 140 O GLY A 12 -4.730 8.572 -5.965 1.00 0.00 O ATOM 0 H GLY A 12 -4.491 4.855 -4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.419 6.155 -6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.796 6.589 -5.685 1.00 0.00 H new ATOM 144 N LYS A 13 -4.632 7.729 -3.925 1.00 0.00 N ATOM 145 CA LYS A 13 -3.905 8.924 -3.399 1.00 0.00 C ATOM 146 C LYS A 13 -2.385 8.748 -3.542 1.00 0.00 C ATOM 147 O LYS A 13 -1.642 9.711 -3.487 1.00 0.00 O ATOM 148 CB LYS A 13 -4.298 9.015 -1.920 1.00 0.00 C ATOM 149 CG LYS A 13 -5.028 10.335 -1.658 1.00 0.00 C ATOM 150 CD LYS A 13 -6.461 10.250 -2.194 1.00 0.00 C ATOM 151 CE LYS A 13 -7.416 10.941 -1.215 1.00 0.00 C ATOM 152 NZ LYS A 13 -8.767 10.822 -1.835 1.00 0.00 N ATOM 0 H LYS A 13 -4.820 7.001 -3.236 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.165 9.828 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.939 8.175 -1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.409 8.950 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.042 10.548 -0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.498 11.156 -2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.523 10.724 -3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.750 9.207 -2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.389 10.463 -0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.141 11.985 -1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.473 11.274 -1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.766 11.292 -2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.006 9.817 -1.956 1.00 0.00 H new ATOM 166 N ASN A 14 -1.918 7.528 -3.720 1.00 0.00 N ATOM 167 CA ASN A 14 -0.445 7.280 -3.864 1.00 0.00 C ATOM 168 C ASN A 14 0.304 7.765 -2.613 1.00 0.00 C ATOM 169 O ASN A 14 1.048 8.728 -2.652 1.00 0.00 O ATOM 170 CB ASN A 14 -0.017 8.068 -5.110 1.00 0.00 C ATOM 171 CG ASN A 14 0.776 7.152 -6.045 1.00 0.00 C ATOM 172 OD1 ASN A 14 1.990 7.126 -6.003 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.135 6.392 -6.891 1.00 0.00 N ATOM 0 H ASN A 14 -2.499 6.691 -3.772 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.215 6.220 -3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.894 8.460 -5.625 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.592 8.925 -4.820 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.653 5.776 -7.517 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.884 6.414 -6.926 1.00 0.00 H new ATOM 180 N GLU A 15 0.110 7.095 -1.504 1.00 0.00 N ATOM 181 CA GLU A 15 0.804 7.502 -0.243 1.00 0.00 C ATOM 182 C GLU A 15 2.067 6.660 -0.027 1.00 0.00 C ATOM 183 O GLU A 15 3.069 7.149 0.459 1.00 0.00 O ATOM 184 CB GLU A 15 -0.210 7.239 0.873 1.00 0.00 C ATOM 185 CG GLU A 15 -1.150 8.440 1.005 1.00 0.00 C ATOM 186 CD GLU A 15 -1.935 8.333 2.315 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.438 8.811 3.322 1.00 0.00 O ATOM 188 OE2 GLU A 15 -3.019 7.775 2.289 1.00 0.00 O ATOM 0 H GLU A 15 -0.500 6.282 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 15 1.122 8.544 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.783 6.338 0.653 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.308 7.065 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.577 9.367 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.837 8.473 0.159 1.00 0.00 H new ATOM 195 N CYS A 16 2.025 5.401 -0.383 1.00 0.00 N ATOM 196 CA CYS A 16 3.221 4.520 -0.197 1.00 0.00 C ATOM 197 C CYS A 16 4.283 4.821 -1.262 1.00 0.00 C ATOM 198 O CYS A 16 3.983 5.329 -2.327 1.00 0.00 O ATOM 199 CB CYS A 16 2.699 3.090 -0.353 1.00 0.00 C ATOM 200 SG CYS A 16 3.048 2.155 1.154 1.00 0.00 S ATOM 0 H CYS A 16 1.212 4.943 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 16 3.693 4.678 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.626 3.102 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.172 2.610 -1.210 1.00 0.00 H new ATOM 205 N CYS A 17 5.524 4.503 -0.980 1.00 0.00 N ATOM 206 CA CYS A 17 6.617 4.759 -1.972 1.00 0.00 C ATOM 207 C CYS A 17 6.497 3.783 -3.155 1.00 0.00 C ATOM 208 O CYS A 17 5.665 2.892 -3.133 1.00 0.00 O ATOM 209 CB CYS A 17 7.920 4.513 -1.203 1.00 0.00 C ATOM 210 SG CYS A 17 8.686 6.101 -0.790 1.00 0.00 S ATOM 0 H CYS A 17 5.828 4.077 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 17 6.573 5.767 -2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.717 3.948 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.603 3.913 -1.805 1.00 0.00 H new ATOM 215 N PRO A 18 7.333 3.977 -4.153 1.00 0.00 N ATOM 216 CA PRO A 18 7.309 3.092 -5.348 1.00 0.00 C ATOM 217 C PRO A 18 7.986 1.743 -5.055 1.00 0.00 C ATOM 218 O PRO A 18 8.806 1.263 -5.817 1.00 0.00 O ATOM 219 CB PRO A 18 8.084 3.888 -6.395 1.00 0.00 C ATOM 220 CG PRO A 18 8.986 4.796 -5.618 1.00 0.00 C ATOM 221 CD PRO A 18 8.356 5.025 -4.265 1.00 0.00 C ATOM 0 HA PRO A 18 6.299 2.841 -5.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.657 3.227 -7.045 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.409 4.458 -7.034 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.975 4.350 -5.509 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.119 5.742 -6.142 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.093 4.947 -3.466 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.915 6.019 -4.196 1.00 0.00 H new ATOM 229 N ASN A 19 7.627 1.131 -3.961 1.00 0.00 N ATOM 230 CA ASN A 19 8.209 -0.192 -3.591 1.00 0.00 C ATOM 231 C ASN A 19 7.118 -1.104 -2.999 1.00 0.00 C ATOM 232 O ASN A 19 7.402 -2.180 -2.509 1.00 0.00 O ATOM 233 CB ASN A 19 9.273 0.130 -2.538 1.00 0.00 C ATOM 234 CG ASN A 19 10.339 -0.968 -2.529 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.244 -1.916 -1.776 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.359 -0.878 -3.341 1.00 0.00 N ATOM 0 H ASN A 19 6.945 1.496 -3.297 1.00 0.00 H new ATOM 0 HA ASN A 19 8.629 -0.718 -4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.732 1.094 -2.754 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.812 0.210 -1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.075 -1.604 -3.342 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.439 -0.082 -3.973 1.00 0.00 H new ATOM 243 N TYR A 20 5.871 -0.677 -3.040 1.00 0.00 N ATOM 244 CA TYR A 20 4.762 -1.508 -2.478 1.00 0.00 C ATOM 245 C TYR A 20 3.485 -1.311 -3.306 1.00 0.00 C ATOM 246 O TYR A 20 3.493 -0.663 -4.337 1.00 0.00 O ATOM 247 CB TYR A 20 4.536 -0.980 -1.053 1.00 0.00 C ATOM 248 CG TYR A 20 5.778 -1.165 -0.210 1.00 0.00 C ATOM 249 CD1 TYR A 20 6.041 -2.401 0.390 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.661 -0.094 -0.024 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.189 -2.567 1.175 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.807 -0.260 0.761 1.00 0.00 C ATOM 253 CZ TYR A 20 8.071 -1.497 1.361 1.00 0.00 C ATOM 254 OH TYR A 20 9.203 -1.662 2.135 1.00 0.00 O ATOM 0 H TYR A 20 5.579 0.214 -3.441 1.00 0.00 H new ATOM 0 HA TYR A 20 5.008 -2.570 -2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.269 0.076 -1.089 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.698 -1.505 -0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.359 -3.227 0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.457 0.860 -0.487 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.393 -3.522 1.637 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.488 0.566 0.904 1.00 0.00 H new ATOM 0 HH TYR A 20 9.707 -0.822 2.160 1.00 0.00 H new ATOM 264 N ALA A 21 2.386 -1.861 -2.851 1.00 0.00 N ATOM 265 CA ALA A 21 1.097 -1.708 -3.590 1.00 0.00 C ATOM 266 C ALA A 21 -0.060 -1.531 -2.599 1.00 0.00 C ATOM 267 O ALA A 21 -0.279 -2.362 -1.736 1.00 0.00 O ATOM 268 CB ALA A 21 0.932 -3.006 -4.380 1.00 0.00 C ATOM 0 H ALA A 21 2.328 -2.412 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 21 1.096 -0.834 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.004 -2.969 -4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.773 -3.126 -5.063 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.901 -3.850 -3.691 1.00 0.00 H new ATOM 274 N CYS A 22 -0.800 -0.456 -2.718 1.00 0.00 N ATOM 275 CA CYS A 22 -1.946 -0.223 -1.783 1.00 0.00 C ATOM 276 C CYS A 22 -3.064 -1.235 -2.062 1.00 0.00 C ATOM 277 O CYS A 22 -3.578 -1.319 -3.163 1.00 0.00 O ATOM 278 CB CYS A 22 -2.422 1.205 -2.070 1.00 0.00 C ATOM 279 SG CYS A 22 -1.444 2.377 -1.097 1.00 0.00 S ATOM 0 H CYS A 22 -0.661 0.270 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.658 -0.345 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.322 1.426 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.479 1.304 -1.822 1.00 0.00 H new ATOM 284 N SER A 23 -3.436 -2.007 -1.071 1.00 0.00 N ATOM 285 CA SER A 23 -4.514 -3.027 -1.267 1.00 0.00 C ATOM 286 C SER A 23 -5.899 -2.365 -1.236 1.00 0.00 C ATOM 287 O SER A 23 -6.102 -1.356 -0.586 1.00 0.00 O ATOM 288 CB SER A 23 -4.360 -3.997 -0.096 1.00 0.00 C ATOM 289 OG SER A 23 -3.164 -4.749 -0.259 1.00 0.00 O ATOM 0 H SER A 23 -3.039 -1.975 -0.132 1.00 0.00 H new ATOM 0 HA SER A 23 -4.429 -3.529 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.331 -3.447 0.845 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.219 -4.666 -0.048 1.00 0.00 H new ATOM 0 HG SER A 23 -3.063 -5.370 0.492 1.00 0.00 H new ATOM 295 N SER A 24 -6.851 -2.934 -1.935 1.00 0.00 N ATOM 296 CA SER A 24 -8.231 -2.352 -1.955 1.00 0.00 C ATOM 297 C SER A 24 -9.079 -2.953 -0.829 1.00 0.00 C ATOM 298 O SER A 24 -9.701 -2.242 -0.063 1.00 0.00 O ATOM 299 CB SER A 24 -8.810 -2.717 -3.326 1.00 0.00 C ATOM 300 OG SER A 24 -8.702 -4.122 -3.535 1.00 0.00 O ATOM 0 H SER A 24 -6.732 -3.779 -2.494 1.00 0.00 H new ATOM 0 HA SER A 24 -8.221 -1.273 -1.800 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.854 -2.410 -3.384 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.277 -2.181 -4.111 1.00 0.00 H new ATOM 0 HG SER A 24 -9.075 -4.352 -4.412 1.00 0.00 H new ATOM 306 N LYS A 25 -9.101 -4.258 -0.723 1.00 0.00 N ATOM 307 CA LYS A 25 -9.903 -4.919 0.355 1.00 0.00 C ATOM 308 C LYS A 25 -9.162 -4.834 1.695 1.00 0.00 C ATOM 309 O LYS A 25 -9.768 -4.705 2.742 1.00 0.00 O ATOM 310 CB LYS A 25 -10.047 -6.379 -0.082 1.00 0.00 C ATOM 311 CG LYS A 25 -11.124 -6.491 -1.165 1.00 0.00 C ATOM 312 CD LYS A 25 -12.372 -7.158 -0.581 1.00 0.00 C ATOM 313 CE LYS A 25 -13.335 -7.530 -1.713 1.00 0.00 C ATOM 314 NZ LYS A 25 -13.619 -8.981 -1.525 1.00 0.00 N ATOM 0 H LYS A 25 -8.597 -4.897 -1.338 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.872 -4.440 0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.095 -6.750 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.312 -7.000 0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.374 -5.501 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.748 -7.073 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.091 -8.050 -0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.863 -6.483 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.250 -6.940 -1.661 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.888 -7.340 -2.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.273 -9.306 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.731 -9.519 -1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.051 -9.132 -0.591 1.00 0.00 H new ATOM 328 N HIS A 26 -7.855 -4.902 1.662 1.00 0.00 N ATOM 329 CA HIS A 26 -7.059 -4.823 2.927 1.00 0.00 C ATOM 330 C HIS A 26 -6.822 -3.356 3.317 1.00 0.00 C ATOM 331 O HIS A 26 -6.719 -3.031 4.484 1.00 0.00 O ATOM 332 CB HIS A 26 -5.730 -5.518 2.611 1.00 0.00 C ATOM 333 CG HIS A 26 -5.986 -6.919 2.118 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.275 -7.473 1.065 1.00 0.00 N ATOM 335 CD2 HIS A 26 -6.874 -7.888 2.522 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.740 -8.720 0.873 1.00 0.00 C ATOM 337 NE2 HIS A 26 -6.716 -9.023 1.733 1.00 0.00 N ATOM 0 H HIS A 26 -7.302 -5.009 0.811 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.573 -5.294 3.765 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.185 -4.952 1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.104 -5.546 3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.585 -7.784 3.328 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -5.369 -9.395 0.115 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.235 -9.899 1.798 1.00 0.00 H new ATOM 345 N LYS A 27 -6.745 -2.476 2.340 1.00 0.00 N ATOM 346 CA LYS A 27 -6.529 -1.012 2.607 1.00 0.00 C ATOM 347 C LYS A 27 -5.119 -0.712 3.156 1.00 0.00 C ATOM 348 O LYS A 27 -4.806 0.427 3.448 1.00 0.00 O ATOM 349 CB LYS A 27 -7.604 -0.614 3.627 1.00 0.00 C ATOM 350 CG LYS A 27 -7.995 0.852 3.417 1.00 0.00 C ATOM 351 CD LYS A 27 -7.460 1.702 4.575 1.00 0.00 C ATOM 352 CE LYS A 27 -6.692 2.905 4.018 1.00 0.00 C ATOM 353 NZ LYS A 27 -7.019 4.037 4.932 1.00 0.00 N ATOM 0 H LYS A 27 -6.824 -2.716 1.352 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.606 -0.441 1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.479 -1.254 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.230 -0.759 4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.592 1.214 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.079 0.944 3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.285 2.043 5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.806 1.102 5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.619 2.712 3.998 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.995 3.126 2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.347 4.815 4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.985 4.370 4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.953 3.716 5.919 1.00 0.00 H new ATOM 367 N TRP A 28 -4.258 -1.698 3.287 1.00 0.00 N ATOM 368 CA TRP A 28 -2.883 -1.408 3.804 1.00 0.00 C ATOM 369 C TRP A 28 -1.849 -1.545 2.679 1.00 0.00 C ATOM 370 O TRP A 28 -2.156 -2.003 1.593 1.00 0.00 O ATOM 371 CB TRP A 28 -2.624 -2.414 4.943 1.00 0.00 C ATOM 372 CG TRP A 28 -2.521 -3.825 4.431 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.639 -4.266 3.500 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.300 -4.989 4.833 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.842 -5.618 3.295 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.852 -6.110 4.094 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.347 -5.177 5.753 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.422 -7.373 4.265 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.922 -6.446 5.927 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.459 -7.541 5.184 1.00 0.00 C ATOM 0 H TRP A 28 -4.446 -2.675 3.062 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.800 -0.386 4.175 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.703 -2.147 5.461 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.430 -2.351 5.674 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.898 -3.660 3.000 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.309 -6.183 2.633 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.711 -4.340 6.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.063 -8.214 3.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.725 -6.579 6.637 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.905 -8.515 5.323 1.00 0.00 H new ATOM 391 N CYS A 29 -0.628 -1.147 2.933 1.00 0.00 N ATOM 392 CA CYS A 29 0.429 -1.248 1.881 1.00 0.00 C ATOM 393 C CYS A 29 1.069 -2.639 1.907 1.00 0.00 C ATOM 394 O CYS A 29 1.486 -3.121 2.944 1.00 0.00 O ATOM 395 CB CYS A 29 1.456 -0.174 2.239 1.00 0.00 C ATOM 396 SG CYS A 29 2.363 0.301 0.749 1.00 0.00 S ATOM 0 H CYS A 29 -0.317 -0.757 3.823 1.00 0.00 H new ATOM 0 HA CYS A 29 0.027 -1.103 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.957 0.695 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.146 -0.551 2.994 1.00 0.00 H new ATOM 401 N LYS A 30 1.146 -3.286 0.774 1.00 0.00 N ATOM 402 CA LYS A 30 1.757 -4.650 0.727 1.00 0.00 C ATOM 403 C LYS A 30 2.740 -4.752 -0.447 1.00 0.00 C ATOM 404 O LYS A 30 2.567 -4.117 -1.468 1.00 0.00 O ATOM 405 CB LYS A 30 0.573 -5.613 0.553 1.00 0.00 C ATOM 406 CG LYS A 30 -0.055 -5.449 -0.837 1.00 0.00 C ATOM 407 CD LYS A 30 -0.925 -6.669 -1.153 1.00 0.00 C ATOM 408 CE LYS A 30 -0.039 -7.913 -1.293 1.00 0.00 C ATOM 409 NZ LYS A 30 -0.775 -8.816 -2.222 1.00 0.00 N ATOM 0 H LYS A 30 0.813 -2.930 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 30 2.329 -4.882 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.910 -6.641 0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.176 -5.420 1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.657 -4.541 -0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.726 -5.341 -1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.658 -6.820 -0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.482 -6.502 -2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.942 -7.654 -1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.124 -8.391 -0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.227 -9.689 -2.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.702 -9.052 -1.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.910 -8.339 -3.136 1.00 0.00 H new ATOM 423 N VAL A 31 3.775 -5.541 -0.304 1.00 0.00 N ATOM 424 CA VAL A 31 4.775 -5.677 -1.410 1.00 0.00 C ATOM 425 C VAL A 31 4.181 -6.470 -2.581 1.00 0.00 C ATOM 426 O VAL A 31 3.220 -7.201 -2.426 1.00 0.00 O ATOM 427 CB VAL A 31 5.973 -6.432 -0.809 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.592 -5.614 0.326 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.520 -7.796 -0.267 1.00 0.00 C ATOM 0 H VAL A 31 3.972 -6.096 0.529 1.00 0.00 H new ATOM 0 HA VAL A 31 5.069 -4.702 -1.799 1.00 0.00 H new ATOM 0 HB VAL A 31 6.716 -6.585 -1.591 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.439 -6.157 0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.932 -4.653 -0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.846 -5.448 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.376 -8.322 0.156 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.766 -7.648 0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.096 -8.387 -1.078 1.00 0.00 H new ATOM 439 N TYR A 32 4.755 -6.333 -3.748 1.00 0.00 N ATOM 440 CA TYR A 32 4.240 -7.078 -4.937 1.00 0.00 C ATOM 441 C TYR A 32 5.030 -8.377 -5.128 1.00 0.00 C ATOM 442 O TYR A 32 4.467 -9.421 -5.396 1.00 0.00 O ATOM 443 CB TYR A 32 4.453 -6.133 -6.126 1.00 0.00 C ATOM 444 CG TYR A 32 3.126 -5.814 -6.777 1.00 0.00 C ATOM 445 CD1 TYR A 32 2.005 -5.522 -5.988 1.00 0.00 C ATOM 446 CD2 TYR A 32 3.018 -5.804 -8.173 1.00 0.00 C ATOM 447 CE1 TYR A 32 0.780 -5.222 -6.594 1.00 0.00 C ATOM 448 CE2 TYR A 32 1.792 -5.503 -8.778 1.00 0.00 C ATOM 449 CZ TYR A 32 0.673 -5.212 -7.989 1.00 0.00 C ATOM 450 OH TYR A 32 -0.535 -4.912 -8.587 1.00 0.00 O ATOM 0 H TYR A 32 5.561 -5.735 -3.930 1.00 0.00 H new ATOM 0 HA TYR A 32 3.192 -7.358 -4.827 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.933 -5.214 -5.789 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.122 -6.594 -6.852 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.087 -5.529 -4.911 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.881 -6.028 -8.783 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.083 -4.998 -5.985 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.709 -5.495 -9.855 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.436 -4.948 -9.561 1.00 0.00 H new ATOM 460 N LEU A 33 6.331 -8.316 -4.986 1.00 0.00 N ATOM 461 CA LEU A 33 7.172 -9.541 -5.151 1.00 0.00 C ATOM 462 C LEU A 33 7.978 -9.809 -3.872 1.00 0.00 C ATOM 463 O LEU A 33 8.528 -8.864 -3.327 1.00 0.00 O ATOM 464 CB LEU A 33 8.106 -9.231 -6.324 1.00 0.00 C ATOM 465 CG LEU A 33 8.490 -10.535 -7.030 1.00 0.00 C ATOM 466 CD1 LEU A 33 7.737 -10.640 -8.359 1.00 0.00 C ATOM 467 CD2 LEU A 33 9.998 -10.546 -7.297 1.00 0.00 C ATOM 468 OXT LEU A 33 8.033 -10.956 -3.462 1.00 0.00 O ATOM 0 H LEU A 33 6.849 -7.466 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 33 6.571 -10.431 -5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.615 -8.556 -7.025 1.00 0.00 H new ATOM 0 HB3 LEU A 33 9.001 -8.722 -5.966 1.00 0.00 H new ATOM 0 HG LEU A 33 8.226 -11.381 -6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.011 -11.568 -8.860 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.663 -10.633 -8.170 1.00 0.00 H new ATOM 0 HD13 LEU A 33 8.000 -9.794 -8.994 1.00 0.00 H new ATOM 0 HD21 LEU A 33 10.272 -11.474 -7.799 1.00 0.00 H new ATOM 0 HD22 LEU A 33 10.262 -9.699 -7.930 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.535 -10.473 -6.352 1.00 0.00 H new TER 480 LEU A 33