USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 GLY N :NH3+ -126:sc= 0.598 (180deg=0) USER MOD Set 1.2: A 17 TYR OH : rot -15:sc= 0.444 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0.033) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 27:sc= 0.396 USER MOD Single : A 20 SER OG : rot -160:sc= -1.93! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0124 USER MOD Single : A 24 LYS NZ :NH3+ -136:sc=-0.000533 (180deg=-0.149) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.542 5.712 5.204 1.00 0.00 N ATOM 2 CA GLY A 1 5.627 5.821 6.378 1.00 0.00 C ATOM 3 C GLY A 1 4.354 5.008 6.122 1.00 0.00 C ATOM 4 O GLY A 1 3.870 4.931 5.009 1.00 0.00 O ATOM 0 H1 GLY A 1 7.478 5.389 5.522 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.153 5.029 4.523 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.633 6.642 4.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.127 5.457 7.275 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.372 6.866 6.556 1.00 0.00 H new ATOM 10 N CYS A 2 3.811 4.400 7.154 1.00 0.00 N ATOM 11 CA CYS A 2 2.563 3.579 7.003 1.00 0.00 C ATOM 12 C CYS A 2 2.787 2.428 6.008 1.00 0.00 C ATOM 13 O CYS A 2 1.909 2.084 5.237 1.00 0.00 O ATOM 14 CB CYS A 2 1.487 4.542 6.483 1.00 0.00 C ATOM 15 SG CYS A 2 1.529 6.080 7.438 1.00 0.00 S ATOM 0 H CYS A 2 4.183 4.438 8.103 1.00 0.00 H new ATOM 0 HA CYS A 2 2.268 3.124 7.949 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.655 4.754 5.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.503 4.080 6.563 1.00 0.00 H new ATOM 20 N LEU A 3 3.952 1.828 6.028 1.00 0.00 N ATOM 21 CA LEU A 3 4.233 0.697 5.094 1.00 0.00 C ATOM 22 C LEU A 3 3.976 -0.635 5.809 1.00 0.00 C ATOM 23 O LEU A 3 4.729 -1.040 6.676 1.00 0.00 O ATOM 24 CB LEU A 3 5.712 0.842 4.722 1.00 0.00 C ATOM 25 CG LEU A 3 6.049 -0.104 3.564 1.00 0.00 C ATOM 26 CD1 LEU A 3 6.746 0.676 2.447 1.00 0.00 C ATOM 27 CD2 LEU A 3 6.980 -1.211 4.067 1.00 0.00 C ATOM 0 H LEU A 3 4.720 2.074 6.652 1.00 0.00 H new ATOM 0 HA LEU A 3 3.597 0.714 4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.926 1.872 4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.338 0.614 5.585 1.00 0.00 H new ATOM 0 HG LEU A 3 5.130 -0.544 3.178 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.984 0.000 1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.086 1.466 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.665 1.118 2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.221 -1.885 3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.898 -0.767 4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.485 -1.770 4.861 1.00 0.00 H new ATOM 39 N GLY A 4 2.913 -1.312 5.458 1.00 0.00 N ATOM 40 CA GLY A 4 2.597 -2.614 6.120 1.00 0.00 C ATOM 41 C GLY A 4 1.080 -2.762 6.294 1.00 0.00 C ATOM 42 O GLY A 4 0.569 -3.863 6.374 1.00 0.00 O ATOM 0 H GLY A 4 2.249 -1.019 4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.984 -3.439 5.522 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.089 -2.666 7.091 1.00 0.00 H new ATOM 46 N ASP A 5 0.356 -1.665 6.354 1.00 0.00 N ATOM 47 CA ASP A 5 -1.128 -1.752 6.524 1.00 0.00 C ATOM 48 C ASP A 5 -1.754 -2.481 5.331 1.00 0.00 C ATOM 49 O ASP A 5 -1.512 -2.142 4.190 1.00 0.00 O ATOM 50 CB ASP A 5 -1.619 -0.303 6.582 1.00 0.00 C ATOM 51 CG ASP A 5 -2.440 -0.091 7.855 1.00 0.00 C ATOM 52 OD1 ASP A 5 -3.641 -0.301 7.804 1.00 0.00 O ATOM 53 OD2 ASP A 5 -1.853 0.277 8.860 1.00 0.00 O ATOM 0 H ASP A 5 0.730 -0.718 6.293 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.403 -2.307 7.421 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.770 0.380 6.567 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.225 -0.078 5.704 1.00 0.00 H new ATOM 58 N LYS A 6 -2.553 -3.480 5.592 1.00 0.00 N ATOM 59 CA LYS A 6 -3.197 -4.242 4.476 1.00 0.00 C ATOM 60 C LYS A 6 -4.480 -3.539 4.014 1.00 0.00 C ATOM 61 O LYS A 6 -5.153 -2.883 4.787 1.00 0.00 O ATOM 62 CB LYS A 6 -3.508 -5.631 5.052 1.00 0.00 C ATOM 63 CG LYS A 6 -4.624 -5.536 6.099 1.00 0.00 C ATOM 64 CD LYS A 6 -4.979 -6.940 6.596 1.00 0.00 C ATOM 65 CE LYS A 6 -6.297 -6.891 7.376 1.00 0.00 C ATOM 66 NZ LYS A 6 -7.364 -7.128 6.361 1.00 0.00 N ATOM 0 H LYS A 6 -2.790 -3.804 6.530 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.548 -4.309 3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.809 -6.305 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.611 -6.054 5.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.302 -4.914 6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.503 -5.059 5.666 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.070 -7.624 5.752 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.182 -7.324 7.233 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.321 -7.652 8.156 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.428 -5.927 7.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.295 -7.108 6.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.323 -6.385 5.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.219 -8.056 5.915 1.00 0.00 H new ATOM 80 N CYS A 7 -4.819 -3.677 2.756 1.00 0.00 N ATOM 81 CA CYS A 7 -6.057 -3.024 2.233 1.00 0.00 C ATOM 82 C CYS A 7 -6.742 -3.933 1.204 1.00 0.00 C ATOM 83 O CYS A 7 -6.094 -4.569 0.393 1.00 0.00 O ATOM 84 CB CYS A 7 -5.585 -1.718 1.584 1.00 0.00 C ATOM 85 SG CYS A 7 -4.449 -2.075 0.220 1.00 0.00 S ATOM 0 H CYS A 7 -4.291 -4.214 2.069 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.787 -2.836 3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.443 -1.156 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.089 -1.093 2.326 1.00 0.00 H new ATOM 90 N ASP A 8 -8.050 -4.000 1.241 1.00 0.00 N ATOM 91 CA ASP A 8 -8.790 -4.871 0.274 1.00 0.00 C ATOM 92 C ASP A 8 -9.433 -4.029 -0.841 1.00 0.00 C ATOM 93 O ASP A 8 -9.536 -4.468 -1.971 1.00 0.00 O ATOM 94 CB ASP A 8 -9.860 -5.585 1.115 1.00 0.00 C ATOM 95 CG ASP A 8 -10.922 -4.585 1.592 1.00 0.00 C ATOM 96 OD1 ASP A 8 -10.647 -3.861 2.536 1.00 0.00 O ATOM 97 OD2 ASP A 8 -11.992 -4.563 1.007 1.00 0.00 O ATOM 0 H ASP A 8 -8.638 -3.489 1.899 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.129 -5.580 -0.225 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.331 -6.371 0.525 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.394 -6.068 1.974 1.00 0.00 H new ATOM 102 N TYR A 9 -9.866 -2.828 -0.535 1.00 0.00 N ATOM 103 CA TYR A 9 -10.501 -1.964 -1.576 1.00 0.00 C ATOM 104 C TYR A 9 -10.353 -0.485 -1.201 1.00 0.00 C ATOM 105 O TYR A 9 -9.777 0.293 -1.937 1.00 0.00 O ATOM 106 CB TYR A 9 -11.978 -2.372 -1.588 1.00 0.00 C ATOM 107 CG TYR A 9 -12.476 -2.436 -3.013 1.00 0.00 C ATOM 108 CD1 TYR A 9 -12.273 -3.594 -3.775 1.00 0.00 C ATOM 109 CD2 TYR A 9 -13.141 -1.338 -3.573 1.00 0.00 C ATOM 110 CE1 TYR A 9 -12.735 -3.653 -5.095 1.00 0.00 C ATOM 111 CE2 TYR A 9 -13.603 -1.397 -4.892 1.00 0.00 C ATOM 112 CZ TYR A 9 -13.400 -2.555 -5.654 1.00 0.00 C ATOM 113 OH TYR A 9 -13.856 -2.613 -6.956 1.00 0.00 O ATOM 0 H TYR A 9 -9.806 -2.410 0.394 1.00 0.00 H new ATOM 0 HA TYR A 9 -10.037 -2.090 -2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -12.102 -3.341 -1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -12.568 -1.655 -1.018 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -11.760 -4.441 -3.344 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -13.297 -0.445 -2.986 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -12.578 -4.546 -5.682 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -14.116 -0.550 -5.323 1.00 0.00 H new ATOM 0 HH TYR A 9 -14.296 -1.768 -7.187 1.00 0.00 H new ATOM 123 N ASN A 10 -10.869 -0.096 -0.059 1.00 0.00 N ATOM 124 CA ASN A 10 -10.762 1.331 0.370 1.00 0.00 C ATOM 125 C ASN A 10 -10.290 1.415 1.829 1.00 0.00 C ATOM 126 O ASN A 10 -10.837 2.156 2.626 1.00 0.00 O ATOM 127 CB ASN A 10 -12.179 1.895 0.217 1.00 0.00 C ATOM 128 CG ASN A 10 -12.099 3.379 -0.145 1.00 0.00 C ATOM 129 OD1 ASN A 10 -11.988 4.223 0.723 1.00 0.00 O ATOM 130 ND2 ASN A 10 -12.148 3.738 -1.400 1.00 0.00 N ATOM 0 H ASN A 10 -11.360 -0.707 0.594 1.00 0.00 H new ATOM 0 HA ASN A 10 -10.038 1.891 -0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -12.718 1.349 -0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -12.736 1.765 1.145 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -12.093 4.725 -1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -12.241 3.031 -2.129 1.00 0.00 H new ATOM 137 N ASN A 11 -9.271 0.663 2.179 1.00 0.00 N ATOM 138 CA ASN A 11 -8.748 0.698 3.584 1.00 0.00 C ATOM 139 C ASN A 11 -8.320 2.124 3.957 1.00 0.00 C ATOM 140 O ASN A 11 -8.705 2.643 4.988 1.00 0.00 O ATOM 141 CB ASN A 11 -7.540 -0.244 3.588 1.00 0.00 C ATOM 142 CG ASN A 11 -7.017 -0.410 5.018 1.00 0.00 C ATOM 143 OD1 ASN A 11 -6.046 0.216 5.397 1.00 0.00 O ATOM 144 ND2 ASN A 11 -7.622 -1.231 5.834 1.00 0.00 N ATOM 0 H ASN A 11 -8.779 0.026 1.552 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.502 0.393 4.309 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.822 -1.214 3.179 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.754 0.155 2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.280 -1.346 6.788 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.437 -1.757 5.517 1.00 0.00 H new ATOM 151 N GLY A 12 -7.534 2.761 3.121 1.00 0.00 N ATOM 152 CA GLY A 12 -7.090 4.154 3.420 1.00 0.00 C ATOM 153 C GLY A 12 -5.610 4.163 3.807 1.00 0.00 C ATOM 154 O GLY A 12 -5.268 4.217 4.973 1.00 0.00 O ATOM 0 H GLY A 12 -7.182 2.374 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.250 4.790 2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.688 4.568 4.231 1.00 0.00 H new ATOM 158 N CYS A 13 -4.728 4.130 2.837 1.00 0.00 N ATOM 159 CA CYS A 13 -3.264 4.157 3.149 1.00 0.00 C ATOM 160 C CYS A 13 -2.828 5.599 3.443 1.00 0.00 C ATOM 161 O CYS A 13 -3.587 6.533 3.254 1.00 0.00 O ATOM 162 CB CYS A 13 -2.566 3.636 1.888 1.00 0.00 C ATOM 163 SG CYS A 13 -2.885 1.863 1.694 1.00 0.00 S ATOM 0 H CYS A 13 -4.958 4.086 1.844 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.016 3.553 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.926 4.177 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.493 3.816 1.955 1.00 0.00 H new ATOM 168 N CYS A 14 -1.614 5.794 3.899 1.00 0.00 N ATOM 169 CA CYS A 14 -1.141 7.184 4.196 1.00 0.00 C ATOM 170 C CYS A 14 -1.017 7.992 2.897 1.00 0.00 C ATOM 171 O CYS A 14 -0.938 7.436 1.818 1.00 0.00 O ATOM 172 CB CYS A 14 0.226 7.018 4.867 1.00 0.00 C ATOM 173 SG CYS A 14 0.035 7.194 6.659 1.00 0.00 S ATOM 0 H CYS A 14 -0.933 5.056 4.078 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.837 7.724 4.838 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.645 6.041 4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.923 7.765 4.488 1.00 0.00 H new ATOM 178 N SER A 15 -1.008 9.300 2.995 1.00 0.00 N ATOM 179 CA SER A 15 -0.897 10.150 1.766 1.00 0.00 C ATOM 180 C SER A 15 0.398 9.831 1.009 1.00 0.00 C ATOM 181 O SER A 15 1.486 9.948 1.542 1.00 0.00 O ATOM 182 CB SER A 15 -0.891 11.598 2.271 1.00 0.00 C ATOM 183 OG SER A 15 0.155 11.770 3.220 1.00 0.00 O ATOM 0 H SER A 15 -1.073 9.816 3.872 1.00 0.00 H new ATOM 0 HA SER A 15 -1.717 9.971 1.071 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.754 12.284 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.852 11.839 2.726 1.00 0.00 H new ATOM 0 HG SER A 15 0.872 11.127 3.037 1.00 0.00 H new ATOM 189 N GLY A 16 0.284 9.418 -0.230 1.00 0.00 N ATOM 190 CA GLY A 16 1.501 9.080 -1.029 1.00 0.00 C ATOM 191 C GLY A 16 1.676 7.555 -1.124 1.00 0.00 C ATOM 192 O GLY A 16 2.515 7.073 -1.861 1.00 0.00 O ATOM 0 H GLY A 16 -0.602 9.301 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.416 9.505 -2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.382 9.525 -0.567 1.00 0.00 H new ATOM 196 N TYR A 17 0.901 6.791 -0.387 1.00 0.00 N ATOM 197 CA TYR A 17 1.039 5.303 -0.442 1.00 0.00 C ATOM 198 C TYR A 17 -0.099 4.683 -1.261 1.00 0.00 C ATOM 199 O TYR A 17 -1.206 5.189 -1.290 1.00 0.00 O ATOM 200 CB TYR A 17 0.969 4.842 1.016 1.00 0.00 C ATOM 201 CG TYR A 17 2.367 4.582 1.526 1.00 0.00 C ATOM 202 CD1 TYR A 17 3.319 5.608 1.515 1.00 0.00 C ATOM 203 CD2 TYR A 17 2.711 3.314 2.002 1.00 0.00 C ATOM 204 CE1 TYR A 17 4.615 5.365 1.979 1.00 0.00 C ATOM 205 CE2 TYR A 17 4.007 3.070 2.467 1.00 0.00 C ATOM 206 CZ TYR A 17 4.960 4.094 2.455 1.00 0.00 C ATOM 207 OH TYR A 17 6.239 3.854 2.914 1.00 0.00 O ATOM 0 H TYR A 17 0.181 7.135 0.248 1.00 0.00 H new ATOM 0 HA TYR A 17 1.968 4.997 -0.922 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.482 5.603 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.367 3.937 1.095 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.052 6.588 1.148 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.976 2.523 2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.350 6.157 1.970 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.272 2.090 2.836 1.00 0.00 H new ATOM 0 HH TYR A 17 6.832 4.577 2.623 1.00 0.00 H new ATOM 217 N VAL A 18 0.173 3.586 -1.927 1.00 0.00 N ATOM 218 CA VAL A 18 -0.878 2.913 -2.756 1.00 0.00 C ATOM 219 C VAL A 18 -1.035 1.445 -2.328 1.00 0.00 C ATOM 220 O VAL A 18 -0.256 0.932 -1.549 1.00 0.00 O ATOM 221 CB VAL A 18 -0.378 3.008 -4.206 1.00 0.00 C ATOM 222 CG1 VAL A 18 -0.266 4.480 -4.616 1.00 0.00 C ATOM 223 CG2 VAL A 18 0.998 2.340 -4.334 1.00 0.00 C ATOM 0 H VAL A 18 1.083 3.125 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.855 3.382 -2.638 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.087 2.498 -4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.089 4.545 -5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.244 4.955 -4.539 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.437 4.989 -3.957 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.343 2.413 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.709 2.842 -3.677 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.921 1.290 -4.051 1.00 0.00 H new ATOM 233 N CYS A 19 -2.037 0.767 -2.834 1.00 0.00 N ATOM 234 CA CYS A 19 -2.245 -0.667 -2.455 1.00 0.00 C ATOM 235 C CYS A 19 -1.580 -1.594 -3.478 1.00 0.00 C ATOM 236 O CYS A 19 -1.877 -1.545 -4.658 1.00 0.00 O ATOM 237 CB CYS A 19 -3.763 -0.865 -2.460 1.00 0.00 C ATOM 238 SG CYS A 19 -4.440 -0.369 -0.858 1.00 0.00 S ATOM 0 H CYS A 19 -2.719 1.144 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.806 -0.901 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.215 -0.274 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.004 -1.909 -2.661 1.00 0.00 H new ATOM 243 N SER A 20 -0.682 -2.441 -3.034 1.00 0.00 N ATOM 244 CA SER A 20 0.005 -3.376 -3.982 1.00 0.00 C ATOM 245 C SER A 20 -0.785 -4.683 -4.132 1.00 0.00 C ATOM 246 O SER A 20 -1.675 -4.975 -3.356 1.00 0.00 O ATOM 247 CB SER A 20 1.373 -3.650 -3.362 1.00 0.00 C ATOM 248 OG SER A 20 2.351 -2.851 -4.012 1.00 0.00 O ATOM 0 H SER A 20 -0.395 -2.526 -2.059 1.00 0.00 H new ATOM 0 HA SER A 20 0.087 -2.944 -4.980 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.353 -3.425 -2.296 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.625 -4.706 -3.461 1.00 0.00 H new ATOM 0 HG SER A 20 3.240 -3.233 -3.858 1.00 0.00 H new ATOM 254 N ARG A 21 -0.465 -5.466 -5.134 1.00 0.00 N ATOM 255 CA ARG A 21 -1.189 -6.758 -5.357 1.00 0.00 C ATOM 256 C ARG A 21 -0.489 -7.922 -4.634 1.00 0.00 C ATOM 257 O ARG A 21 -1.127 -8.877 -4.234 1.00 0.00 O ATOM 258 CB ARG A 21 -1.153 -6.976 -6.873 1.00 0.00 C ATOM 259 CG ARG A 21 -1.992 -5.900 -7.572 1.00 0.00 C ATOM 260 CD ARG A 21 -2.693 -6.500 -8.795 1.00 0.00 C ATOM 261 NE ARG A 21 -1.601 -6.820 -9.760 1.00 0.00 N ATOM 262 CZ ARG A 21 -1.700 -6.447 -11.009 1.00 0.00 C ATOM 263 NH1 ARG A 21 -0.977 -5.450 -11.451 1.00 0.00 N ATOM 264 NH2 ARG A 21 -2.520 -7.072 -11.815 1.00 0.00 N ATOM 0 H ARG A 21 0.271 -5.265 -5.811 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.205 -6.720 -4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.124 -6.938 -7.231 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.538 -7.966 -7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.731 -5.496 -6.880 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.354 -5.071 -7.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.255 -7.395 -8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.404 -5.795 -9.226 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.776 -7.330 -9.445 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.337 -4.965 -10.821 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.053 -5.158 -12.425 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.082 -7.850 -11.469 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.598 -6.781 -12.790 1.00 0.00 H new ATOM 278 N THR A 22 0.817 -7.858 -4.487 1.00 0.00 N ATOM 279 CA THR A 22 1.571 -8.969 -3.814 1.00 0.00 C ATOM 280 C THR A 22 1.007 -9.252 -2.411 1.00 0.00 C ATOM 281 O THR A 22 0.346 -10.250 -2.197 1.00 0.00 O ATOM 282 CB THR A 22 3.026 -8.480 -3.735 1.00 0.00 C ATOM 283 OG1 THR A 22 3.464 -8.082 -5.028 1.00 0.00 O ATOM 284 CG2 THR A 22 3.923 -9.608 -3.222 1.00 0.00 C ATOM 0 H THR A 22 1.395 -7.080 -4.806 1.00 0.00 H new ATOM 0 HA THR A 22 1.487 -9.905 -4.366 1.00 0.00 H new ATOM 0 HB THR A 22 3.083 -7.633 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.391 -7.769 -4.977 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.954 -9.257 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.591 -9.914 -2.230 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.864 -10.457 -3.902 1.00 0.00 H new ATOM 292 N TRP A 23 1.264 -8.390 -1.455 1.00 0.00 N ATOM 293 CA TRP A 23 0.741 -8.623 -0.069 1.00 0.00 C ATOM 294 C TRP A 23 -0.519 -7.781 0.192 1.00 0.00 C ATOM 295 O TRP A 23 -1.023 -7.755 1.299 1.00 0.00 O ATOM 296 CB TRP A 23 1.864 -8.185 0.884 1.00 0.00 C ATOM 297 CG TRP A 23 3.167 -8.796 0.475 1.00 0.00 C ATOM 298 CD1 TRP A 23 4.286 -8.100 0.168 1.00 0.00 C ATOM 299 CD2 TRP A 23 3.506 -10.206 0.329 1.00 0.00 C ATOM 300 NE1 TRP A 23 5.290 -8.993 -0.161 1.00 0.00 N ATOM 301 CE2 TRP A 23 4.858 -10.303 -0.076 1.00 0.00 C ATOM 302 CE3 TRP A 23 2.778 -11.397 0.505 1.00 0.00 C ATOM 303 CZ2 TRP A 23 5.467 -11.540 -0.298 1.00 0.00 C ATOM 304 CZ3 TRP A 23 3.387 -12.642 0.283 1.00 0.00 C ATOM 305 CH2 TRP A 23 4.728 -12.713 -0.117 1.00 0.00 C ATOM 0 H TRP A 23 1.812 -7.538 -1.573 1.00 0.00 H new ATOM 0 HA TRP A 23 0.466 -9.668 0.073 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.948 -7.098 0.881 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.620 -8.483 1.904 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.380 -7.024 0.178 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.234 -8.718 -0.433 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.744 -11.353 0.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.501 -11.590 -0.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.819 -13.550 0.421 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.191 -13.674 -0.286 1.00 0.00 H new ATOM 316 N LYS A 24 -1.030 -7.092 -0.810 1.00 0.00 N ATOM 317 CA LYS A 24 -2.253 -6.247 -0.611 1.00 0.00 C ATOM 318 C LYS A 24 -2.051 -5.296 0.577 1.00 0.00 C ATOM 319 O LYS A 24 -2.784 -5.335 1.547 1.00 0.00 O ATOM 320 CB LYS A 24 -3.392 -7.238 -0.339 1.00 0.00 C ATOM 321 CG LYS A 24 -4.300 -7.325 -1.567 1.00 0.00 C ATOM 322 CD LYS A 24 -4.187 -8.717 -2.195 1.00 0.00 C ATOM 323 CE LYS A 24 -4.866 -9.749 -1.286 1.00 0.00 C ATOM 324 NZ LYS A 24 -6.323 -9.640 -1.585 1.00 0.00 N ATOM 0 H LYS A 24 -0.650 -7.081 -1.756 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.470 -5.622 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.984 -8.221 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.967 -6.917 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.333 -7.127 -1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.018 -6.563 -2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.654 -8.722 -3.180 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.139 -8.978 -2.339 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.497 -10.754 -1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.664 -9.541 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.862 -9.649 -0.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.508 -8.751 -2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.617 -10.444 -2.176 1.00 0.00 H new ATOM 338 N TRP A 25 -1.056 -4.445 0.507 1.00 0.00 N ATOM 339 CA TRP A 25 -0.802 -3.496 1.633 1.00 0.00 C ATOM 340 C TRP A 25 -0.382 -2.117 1.098 1.00 0.00 C ATOM 341 O TRP A 25 -0.224 -1.925 -0.093 1.00 0.00 O ATOM 342 CB TRP A 25 0.304 -4.158 2.477 1.00 0.00 C ATOM 343 CG TRP A 25 1.675 -3.801 1.977 1.00 0.00 C ATOM 344 CD1 TRP A 25 2.535 -2.982 2.622 1.00 0.00 C ATOM 345 CD2 TRP A 25 2.366 -4.245 0.769 1.00 0.00 C ATOM 346 NE1 TRP A 25 3.702 -2.889 1.891 1.00 0.00 N ATOM 347 CE2 TRP A 25 3.648 -3.646 0.741 1.00 0.00 C ATOM 348 CE3 TRP A 25 2.013 -5.093 -0.295 1.00 0.00 C ATOM 349 CZ2 TRP A 25 4.545 -3.880 -0.300 1.00 0.00 C ATOM 350 CZ3 TRP A 25 2.916 -5.331 -1.345 1.00 0.00 C ATOM 351 CH2 TRP A 25 4.178 -4.725 -1.347 1.00 0.00 C ATOM 0 H TRP A 25 -0.411 -4.368 -0.279 1.00 0.00 H new ATOM 0 HA TRP A 25 -1.693 -3.314 2.234 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.204 -3.847 3.517 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.179 -5.241 2.455 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.340 -2.481 3.559 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.507 -2.328 2.169 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.041 -5.565 -0.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.517 -3.410 -0.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.634 -5.986 -2.156 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.866 -4.912 -2.158 1.00 0.00 H new ATOM 362 N CYS A 26 -0.220 -1.155 1.976 1.00 0.00 N ATOM 363 CA CYS A 26 0.168 0.219 1.530 1.00 0.00 C ATOM 364 C CYS A 26 1.656 0.267 1.165 1.00 0.00 C ATOM 365 O CYS A 26 2.509 -0.117 1.943 1.00 0.00 O ATOM 366 CB CYS A 26 -0.122 1.133 2.728 1.00 0.00 C ATOM 367 SG CYS A 26 -1.865 0.995 3.207 1.00 0.00 S ATOM 0 H CYS A 26 -0.340 -1.264 2.983 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.384 0.527 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.517 0.859 3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.113 2.166 2.473 1.00 0.00 H new ATOM 372 N VAL A 27 1.968 0.742 -0.015 1.00 0.00 N ATOM 373 CA VAL A 27 3.398 0.825 -0.452 1.00 0.00 C ATOM 374 C VAL A 27 3.711 2.245 -0.939 1.00 0.00 C ATOM 375 O VAL A 27 2.822 2.998 -1.284 1.00 0.00 O ATOM 376 CB VAL A 27 3.541 -0.174 -1.611 1.00 0.00 C ATOM 377 CG1 VAL A 27 5.011 -0.574 -1.760 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.704 -1.429 -1.339 1.00 0.00 C ATOM 0 H VAL A 27 1.290 1.078 -0.699 1.00 0.00 H new ATOM 0 HA VAL A 27 4.085 0.595 0.362 1.00 0.00 H new ATOM 0 HB VAL A 27 3.188 0.298 -2.528 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.114 -1.283 -2.582 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.610 0.313 -1.968 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.357 -1.037 -0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.815 -2.127 -2.168 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.046 -1.902 -0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.655 -1.152 -1.237 1.00 0.00 H new ATOM 388 N LEU A 28 4.968 2.612 -0.976 1.00 0.00 N ATOM 389 CA LEU A 28 5.338 3.985 -1.447 1.00 0.00 C ATOM 390 C LEU A 28 5.003 4.146 -2.937 1.00 0.00 C ATOM 391 O LEU A 28 5.160 3.226 -3.719 1.00 0.00 O ATOM 392 CB LEU A 28 6.851 4.098 -1.223 1.00 0.00 C ATOM 393 CG LEU A 28 7.168 5.409 -0.498 1.00 0.00 C ATOM 394 CD1 LEU A 28 8.506 5.278 0.231 1.00 0.00 C ATOM 395 CD2 LEU A 28 7.252 6.550 -1.515 1.00 0.00 C ATOM 0 H LEU A 28 5.754 2.022 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 28 4.790 4.760 -0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.206 3.251 -0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.374 4.064 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 28 6.379 5.623 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.732 6.211 0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.447 4.467 0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.294 5.063 -0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.478 7.483 -0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.040 6.336 -2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.299 6.645 -2.035 1.00 0.00 H new ATOM 407 N ALA A 29 4.541 5.309 -3.329 1.00 0.00 N ATOM 408 CA ALA A 29 4.189 5.542 -4.768 1.00 0.00 C ATOM 409 C ALA A 29 5.439 5.461 -5.659 1.00 0.00 C ATOM 410 O ALA A 29 5.351 5.128 -6.825 1.00 0.00 O ATOM 411 CB ALA A 29 3.593 6.950 -4.815 1.00 0.00 C ATOM 0 H ALA A 29 4.392 6.109 -2.714 1.00 0.00 H new ATOM 0 HA ALA A 29 3.493 4.789 -5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.311 7.192 -5.840 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.711 6.993 -4.176 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.332 7.670 -4.463 1.00 0.00 H new ATOM 417 N GLY A 30 6.596 5.762 -5.118 1.00 0.00 N ATOM 418 CA GLY A 30 7.851 5.702 -5.927 1.00 0.00 C ATOM 419 C GLY A 30 8.141 4.251 -6.336 1.00 0.00 C ATOM 420 O GLY A 30 7.527 3.329 -5.831 1.00 0.00 O ATOM 0 H GLY A 30 6.723 6.047 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 30 7.752 6.326 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.685 6.100 -5.350 1.00 0.00 H new ATOM 424 N PRO A 31 9.074 4.096 -7.247 1.00 0.00 N ATOM 425 CA PRO A 31 9.451 2.742 -7.736 1.00 0.00 C ATOM 426 C PRO A 31 10.226 1.971 -6.660 1.00 0.00 C ATOM 427 O PRO A 31 11.098 2.511 -6.003 1.00 0.00 O ATOM 428 CB PRO A 31 10.335 3.032 -8.947 1.00 0.00 C ATOM 429 CG PRO A 31 10.885 4.402 -8.706 1.00 0.00 C ATOM 430 CD PRO A 31 9.860 5.153 -7.899 1.00 0.00 C ATOM 0 HA PRO A 31 8.589 2.122 -7.982 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.134 2.296 -9.037 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.761 2.994 -9.873 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.833 4.348 -8.171 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.080 4.911 -9.650 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.331 5.809 -7.167 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.235 5.781 -8.534 1.00 0.00 H new ATOM 438 N TRP A 32 9.910 0.712 -6.477 1.00 0.00 N ATOM 439 CA TRP A 32 10.621 -0.102 -5.444 1.00 0.00 C ATOM 440 C TRP A 32 10.995 -1.479 -6.010 1.00 0.00 C ATOM 441 O TRP A 32 12.133 -1.878 -5.832 1.00 0.00 O ATOM 442 CB TRP A 32 9.620 -0.245 -4.294 1.00 0.00 C ATOM 443 CG TRP A 32 10.356 -0.532 -3.024 1.00 0.00 C ATOM 444 CD1 TRP A 32 10.222 -1.658 -2.285 1.00 0.00 C ATOM 445 CD2 TRP A 32 11.336 0.296 -2.333 1.00 0.00 C ATOM 446 NE1 TRP A 32 11.057 -1.573 -1.186 1.00 0.00 N ATOM 447 CE2 TRP A 32 11.764 -0.387 -1.170 1.00 0.00 C ATOM 448 CE3 TRP A 32 11.888 1.562 -2.600 1.00 0.00 C ATOM 449 CZ2 TRP A 32 12.708 0.165 -0.304 1.00 0.00 C ATOM 450 CZ3 TRP A 32 12.838 2.120 -1.729 1.00 0.00 C ATOM 451 CH2 TRP A 32 13.246 1.423 -0.583 1.00 0.00 C ATOM 452 OXT TRP A 32 10.137 -2.110 -6.608 1.00 0.00 O ATOM 0 H TRP A 32 9.190 0.213 -6.999 1.00 0.00 H new ATOM 0 HA TRP A 32 11.551 0.366 -5.120 1.00 0.00 H new ATOM 0 HB2 TRP A 32 9.037 0.670 -4.190 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.916 -1.049 -4.508 1.00 0.00 H new ATOM 0 HD1 TRP A 32 9.570 -2.487 -2.516 1.00 0.00 H new ATOM 0 HE1 TRP A 32 11.141 -2.298 -0.474 1.00 0.00 H new ATOM 0 HE3 TRP A 32 11.580 2.108 -3.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 13.021 -0.377 0.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 13.257 3.092 -1.943 1.00 0.00 H new ATOM 0 HH2 TRP A 32 13.976 1.859 0.083 1.00 0.00 H new TER 463 TRP A 32