USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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= -0.0303 K(o=-0.03,f=-3!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 30:sc= -0.0951 USER MOD Single : A 20 SER OG : rot -140:sc= 0.416 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.906 0.080 12.186 1.00 0.00 N ATOM 2 CA GLY A 1 -2.413 -1.106 11.437 1.00 0.00 C ATOM 3 C GLY A 1 -3.069 -0.648 10.132 1.00 0.00 C ATOM 4 O GLY A 1 -4.262 -0.797 9.943 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.461 -0.233 13.072 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.205 0.584 11.606 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.698 0.718 12.403 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.593 -1.791 11.222 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.134 -1.652 12.046 1.00 0.00 H new ATOM 10 N CYS A 2 -2.297 -0.090 9.231 1.00 0.00 N ATOM 11 CA CYS A 2 -2.869 0.384 7.932 1.00 0.00 C ATOM 12 C CYS A 2 -2.818 -0.723 6.866 1.00 0.00 C ATOM 13 O CYS A 2 -3.388 -0.583 5.799 1.00 0.00 O ATOM 14 CB CYS A 2 -1.992 1.567 7.519 1.00 0.00 C ATOM 15 SG CYS A 2 -2.546 3.060 8.381 1.00 0.00 S ATOM 0 H CYS A 2 -1.294 0.058 9.340 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.918 0.663 8.033 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.949 1.361 7.759 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.047 1.715 6.441 1.00 0.00 H new ATOM 20 N LEU A 3 -2.146 -1.821 7.141 1.00 0.00 N ATOM 21 CA LEU A 3 -2.070 -2.932 6.140 1.00 0.00 C ATOM 22 C LEU A 3 -3.481 -3.427 5.797 1.00 0.00 C ATOM 23 O LEU A 3 -4.222 -3.859 6.660 1.00 0.00 O ATOM 24 CB LEU A 3 -1.263 -4.038 6.828 1.00 0.00 C ATOM 25 CG LEU A 3 -1.113 -5.236 5.885 1.00 0.00 C ATOM 26 CD1 LEU A 3 0.210 -5.129 5.124 1.00 0.00 C ATOM 27 CD2 LEU A 3 -1.129 -6.531 6.701 1.00 0.00 C ATOM 0 H LEU A 3 -1.649 -1.993 8.015 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.606 -2.616 5.206 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.280 -3.661 7.111 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.762 -4.347 7.746 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.939 -5.242 5.174 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.314 -5.982 4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.222 -4.207 4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.038 -5.121 5.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.022 -7.384 6.031 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.303 -6.523 7.413 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.073 -6.609 7.241 1.00 0.00 H new ATOM 39 N GLY A 4 -3.857 -3.355 4.544 1.00 0.00 N ATOM 40 CA GLY A 4 -5.220 -3.810 4.137 1.00 0.00 C ATOM 41 C GLY A 4 -5.969 -2.666 3.439 1.00 0.00 C ATOM 42 O GLY A 4 -6.884 -2.899 2.673 1.00 0.00 O ATOM 0 H GLY A 4 -3.276 -3.000 3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.142 -4.666 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.779 -4.140 5.013 1.00 0.00 H new ATOM 46 N ASP A 5 -5.590 -1.432 3.695 1.00 0.00 N ATOM 47 CA ASP A 5 -6.283 -0.277 3.040 1.00 0.00 C ATOM 48 C ASP A 5 -6.041 -0.308 1.526 1.00 0.00 C ATOM 49 O ASP A 5 -5.077 -0.880 1.058 1.00 0.00 O ATOM 50 CB ASP A 5 -5.653 0.972 3.667 1.00 0.00 C ATOM 51 CG ASP A 5 -6.405 2.224 3.205 1.00 0.00 C ATOM 52 OD1 ASP A 5 -7.441 2.516 3.780 1.00 0.00 O ATOM 53 OD2 ASP A 5 -5.929 2.869 2.284 1.00 0.00 O ATOM 0 H ASP A 5 -4.832 -1.178 4.328 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.363 -0.301 3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.684 0.899 4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.603 1.042 3.382 1.00 0.00 H new ATOM 58 N LYS A 6 -6.914 0.296 0.760 1.00 0.00 N ATOM 59 CA LYS A 6 -6.738 0.292 -0.728 1.00 0.00 C ATOM 60 C LYS A 6 -5.918 1.505 -1.191 1.00 0.00 C ATOM 61 O LYS A 6 -5.978 2.571 -0.607 1.00 0.00 O ATOM 62 CB LYS A 6 -8.161 0.331 -1.312 1.00 0.00 C ATOM 63 CG LYS A 6 -8.845 1.666 -0.985 1.00 0.00 C ATOM 64 CD LYS A 6 -10.044 1.871 -1.920 1.00 0.00 C ATOM 65 CE LYS A 6 -11.346 1.544 -1.176 1.00 0.00 C ATOM 66 NZ LYS A 6 -11.962 2.866 -0.861 1.00 0.00 N ATOM 0 H LYS A 6 -7.739 0.791 1.098 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.191 -0.589 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.120 0.193 -2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.748 -0.493 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.175 1.672 0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.137 2.487 -1.099 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.067 2.901 -2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.946 1.232 -2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.010 0.938 -1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.148 0.976 -0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.857 2.720 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.312 3.419 -0.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.147 3.382 -1.745 1.00 0.00 H new ATOM 80 N CYS A 7 -5.157 1.344 -2.246 1.00 0.00 N ATOM 81 CA CYS A 7 -4.332 2.475 -2.771 1.00 0.00 C ATOM 82 C CYS A 7 -4.344 2.459 -4.306 1.00 0.00 C ATOM 83 O CYS A 7 -4.564 1.431 -4.921 1.00 0.00 O ATOM 84 CB CYS A 7 -2.917 2.240 -2.223 1.00 0.00 C ATOM 85 SG CYS A 7 -2.046 1.016 -3.236 1.00 0.00 S ATOM 0 H CYS A 7 -5.072 0.472 -2.769 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.715 3.448 -2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.362 3.178 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.972 1.895 -1.191 1.00 0.00 H new ATOM 90 N ASP A 8 -4.121 3.591 -4.928 1.00 0.00 N ATOM 91 CA ASP A 8 -4.132 3.639 -6.422 1.00 0.00 C ATOM 92 C ASP A 8 -2.794 4.173 -6.951 1.00 0.00 C ATOM 93 O ASP A 8 -2.021 3.444 -7.545 1.00 0.00 O ATOM 94 CB ASP A 8 -5.282 4.590 -6.784 1.00 0.00 C ATOM 95 CG ASP A 8 -6.598 4.052 -6.212 1.00 0.00 C ATOM 96 OD1 ASP A 8 -7.137 3.120 -6.787 1.00 0.00 O ATOM 97 OD2 ASP A 8 -7.043 4.581 -5.206 1.00 0.00 O ATOM 0 H ASP A 8 -3.932 4.481 -4.467 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.269 2.652 -6.864 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.082 5.585 -6.387 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.358 4.688 -7.867 1.00 0.00 H new ATOM 102 N TYR A 9 -2.517 5.437 -6.742 1.00 0.00 N ATOM 103 CA TYR A 9 -1.231 6.021 -7.233 1.00 0.00 C ATOM 104 C TYR A 9 -0.925 7.319 -6.477 1.00 0.00 C ATOM 105 O TYR A 9 0.122 7.462 -5.875 1.00 0.00 O ATOM 106 CB TYR A 9 -1.465 6.306 -8.719 1.00 0.00 C ATOM 107 CG TYR A 9 -0.201 6.026 -9.496 1.00 0.00 C ATOM 108 CD1 TYR A 9 0.913 6.863 -9.349 1.00 0.00 C ATOM 109 CD2 TYR A 9 -0.144 4.931 -10.366 1.00 0.00 C ATOM 110 CE1 TYR A 9 2.083 6.603 -10.071 1.00 0.00 C ATOM 111 CE2 TYR A 9 1.026 4.672 -11.088 1.00 0.00 C ATOM 112 CZ TYR A 9 2.139 5.508 -10.941 1.00 0.00 C ATOM 113 OH TYR A 9 3.293 5.253 -11.656 1.00 0.00 O ATOM 0 H TYR A 9 -3.128 6.090 -6.251 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.384 5.352 -7.078 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.279 5.686 -9.094 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.766 7.345 -8.857 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.869 7.709 -8.679 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.003 4.286 -10.480 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.942 7.247 -9.957 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.070 3.827 -11.759 1.00 0.00 H new ATOM 0 HH TYR A 9 3.164 4.456 -12.212 1.00 0.00 H new ATOM 123 N ASN A 10 -1.838 8.259 -6.502 1.00 0.00 N ATOM 124 CA ASN A 10 -1.616 9.550 -5.782 1.00 0.00 C ATOM 125 C ASN A 10 -2.486 9.614 -4.514 1.00 0.00 C ATOM 126 O ASN A 10 -2.664 10.668 -3.932 1.00 0.00 O ATOM 127 CB ASN A 10 -2.035 10.637 -6.778 1.00 0.00 C ATOM 128 CG ASN A 10 -0.918 10.869 -7.804 1.00 0.00 C ATOM 129 OD1 ASN A 10 -0.227 9.947 -8.193 1.00 0.00 O ATOM 130 ND2 ASN A 10 -0.714 12.073 -8.265 1.00 0.00 N ATOM 0 H ASN A 10 -2.730 8.187 -6.992 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.582 9.668 -5.460 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.952 10.341 -7.287 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.251 11.564 -6.247 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.024 12.239 -8.950 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.292 12.848 -7.940 1.00 0.00 H new ATOM 137 N ASN A 11 -3.024 8.496 -4.079 1.00 0.00 N ATOM 138 CA ASN A 11 -3.874 8.498 -2.848 1.00 0.00 C ATOM 139 C ASN A 11 -2.996 8.693 -1.606 1.00 0.00 C ATOM 140 O ASN A 11 -3.278 9.525 -0.765 1.00 0.00 O ATOM 141 CB ASN A 11 -4.553 7.125 -2.824 1.00 0.00 C ATOM 142 CG ASN A 11 -5.892 7.228 -2.088 1.00 0.00 C ATOM 143 OD1 ASN A 11 -5.935 7.179 -0.874 1.00 0.00 O ATOM 144 ND2 ASN A 11 -6.994 7.369 -2.774 1.00 0.00 N ATOM 0 H ASN A 11 -2.910 7.585 -4.524 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.606 9.306 -2.851 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.712 6.769 -3.842 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.909 6.398 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.890 7.438 -2.291 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.959 7.410 -3.793 1.00 0.00 H new ATOM 151 N GLY A 12 -1.930 7.936 -1.491 1.00 0.00 N ATOM 152 CA GLY A 12 -1.026 8.080 -0.313 1.00 0.00 C ATOM 153 C GLY A 12 -1.367 7.023 0.740 1.00 0.00 C ATOM 154 O GLY A 12 -2.397 7.088 1.385 1.00 0.00 O ATOM 0 H GLY A 12 -1.650 7.224 -2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.013 7.972 -0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.128 9.077 0.115 1.00 0.00 H new ATOM 158 N CYS A 13 -0.503 6.054 0.923 1.00 0.00 N ATOM 159 CA CYS A 13 -0.763 4.991 1.945 1.00 0.00 C ATOM 160 C CYS A 13 -0.408 5.511 3.348 1.00 0.00 C ATOM 161 O CYS A 13 -0.219 6.697 3.548 1.00 0.00 O ATOM 162 CB CYS A 13 0.150 3.821 1.552 1.00 0.00 C ATOM 163 SG CYS A 13 -0.726 2.713 0.418 1.00 0.00 S ATOM 0 H CYS A 13 0.372 5.953 0.408 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.811 4.691 1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.056 4.198 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.459 3.274 2.443 1.00 0.00 H new ATOM 168 N CYS A 14 -0.318 4.634 4.319 1.00 0.00 N ATOM 169 CA CYS A 14 0.022 5.076 5.710 1.00 0.00 C ATOM 170 C CYS A 14 1.497 5.494 5.803 1.00 0.00 C ATOM 171 O CYS A 14 2.270 5.286 4.886 1.00 0.00 O ATOM 172 CB CYS A 14 -0.238 3.853 6.591 1.00 0.00 C ATOM 173 SG CYS A 14 -1.031 4.373 8.133 1.00 0.00 S ATOM 0 H CYS A 14 -0.465 3.631 4.209 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.569 5.939 6.016 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.875 3.142 6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.700 3.342 6.807 1.00 0.00 H new ATOM 178 N SER A 15 1.888 6.077 6.912 1.00 0.00 N ATOM 179 CA SER A 15 3.312 6.507 7.080 1.00 0.00 C ATOM 180 C SER A 15 4.225 5.276 7.121 1.00 0.00 C ATOM 181 O SER A 15 4.136 4.456 8.016 1.00 0.00 O ATOM 182 CB SER A 15 3.355 7.256 8.415 1.00 0.00 C ATOM 183 OG SER A 15 2.591 8.451 8.310 1.00 0.00 O ATOM 0 H SER A 15 1.281 6.273 7.708 1.00 0.00 H new ATOM 0 HA SER A 15 3.655 7.135 6.258 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.958 6.626 9.211 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.386 7.492 8.679 1.00 0.00 H new ATOM 0 HG SER A 15 2.616 8.931 9.164 1.00 0.00 H new ATOM 189 N GLY A 16 5.089 5.135 6.146 1.00 0.00 N ATOM 190 CA GLY A 16 5.998 3.950 6.109 1.00 0.00 C ATOM 191 C GLY A 16 5.379 2.845 5.239 1.00 0.00 C ATOM 192 O GLY A 16 6.061 1.931 4.813 1.00 0.00 O ATOM 0 H GLY A 16 5.203 5.791 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.970 4.238 5.709 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.167 3.578 7.120 1.00 0.00 H new ATOM 196 N TYR A 17 4.094 2.921 4.970 1.00 0.00 N ATOM 197 CA TYR A 17 3.432 1.878 4.127 1.00 0.00 C ATOM 198 C TYR A 17 3.500 2.273 2.648 1.00 0.00 C ATOM 199 O TYR A 17 3.333 3.427 2.298 1.00 0.00 O ATOM 200 CB TYR A 17 1.975 1.845 4.599 1.00 0.00 C ATOM 201 CG TYR A 17 1.793 0.748 5.620 1.00 0.00 C ATOM 202 CD1 TYR A 17 2.029 1.007 6.976 1.00 0.00 C ATOM 203 CD2 TYR A 17 1.386 -0.527 5.211 1.00 0.00 C ATOM 204 CE1 TYR A 17 1.856 -0.010 7.922 1.00 0.00 C ATOM 205 CE2 TYR A 17 1.214 -1.544 6.157 1.00 0.00 C ATOM 206 CZ TYR A 17 1.450 -1.286 7.512 1.00 0.00 C ATOM 207 OH TYR A 17 1.281 -2.290 8.445 1.00 0.00 O ATOM 0 H TYR A 17 3.477 3.663 5.300 1.00 0.00 H new ATOM 0 HA TYR A 17 3.915 0.906 4.224 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.702 2.807 5.033 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.312 1.678 3.750 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.344 1.991 7.291 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.205 -0.726 4.165 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.036 0.189 8.968 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.899 -2.528 5.841 1.00 0.00 H new ATOM 0 HH TYR A 17 1.011 -1.898 9.302 1.00 0.00 H new ATOM 217 N VAL A 18 3.739 1.322 1.780 1.00 0.00 N ATOM 218 CA VAL A 18 3.812 1.635 0.318 1.00 0.00 C ATOM 219 C VAL A 18 2.521 1.181 -0.374 1.00 0.00 C ATOM 220 O VAL A 18 1.788 0.359 0.142 1.00 0.00 O ATOM 221 CB VAL A 18 5.012 0.843 -0.222 1.00 0.00 C ATOM 222 CG1 VAL A 18 5.407 1.383 -1.599 1.00 0.00 C ATOM 223 CG2 VAL A 18 6.207 0.977 0.732 1.00 0.00 C ATOM 0 H VAL A 18 3.887 0.342 2.020 1.00 0.00 H new ATOM 0 HA VAL A 18 3.926 2.704 0.136 1.00 0.00 H new ATOM 0 HB VAL A 18 4.732 -0.207 -0.303 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.259 0.820 -1.980 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.567 1.279 -2.285 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.677 2.435 -1.513 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.052 0.411 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.484 2.027 0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.935 0.588 1.713 1.00 0.00 H new ATOM 233 N CYS A 19 2.245 1.706 -1.540 1.00 0.00 N ATOM 234 CA CYS A 19 1.006 1.303 -2.273 1.00 0.00 C ATOM 235 C CYS A 19 1.317 0.145 -3.225 1.00 0.00 C ATOM 236 O CYS A 19 2.084 0.289 -4.160 1.00 0.00 O ATOM 237 CB CYS A 19 0.572 2.549 -3.053 1.00 0.00 C ATOM 238 SG CYS A 19 -0.694 2.104 -4.274 1.00 0.00 S ATOM 0 H CYS A 19 2.824 2.397 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 19 0.220 0.960 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.180 3.300 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.432 2.993 -3.554 1.00 0.00 H new ATOM 243 N SER A 20 0.728 -1.001 -2.993 1.00 0.00 N ATOM 244 CA SER A 20 0.989 -2.171 -3.885 1.00 0.00 C ATOM 245 C SER A 20 0.207 -2.022 -5.190 1.00 0.00 C ATOM 246 O SER A 20 -1.009 -2.030 -5.199 1.00 0.00 O ATOM 247 CB SER A 20 0.503 -3.399 -3.114 1.00 0.00 C ATOM 248 OG SER A 20 1.517 -4.395 -3.130 1.00 0.00 O ATOM 0 H SER A 20 0.079 -1.177 -2.226 1.00 0.00 H new ATOM 0 HA SER A 20 2.044 -2.252 -4.145 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.262 -3.126 -2.087 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.411 -3.787 -3.564 1.00 0.00 H new ATOM 0 HG SER A 20 1.107 -5.277 -3.248 1.00 0.00 H new ATOM 254 N ARG A 21 0.897 -1.899 -6.292 1.00 0.00 N ATOM 255 CA ARG A 21 0.197 -1.767 -7.606 1.00 0.00 C ATOM 256 C ARG A 21 -0.293 -3.145 -8.077 1.00 0.00 C ATOM 257 O ARG A 21 -1.102 -3.249 -8.980 1.00 0.00 O ATOM 258 CB ARG A 21 1.250 -1.207 -8.566 1.00 0.00 C ATOM 259 CG ARG A 21 1.627 0.216 -8.141 1.00 0.00 C ATOM 260 CD ARG A 21 3.129 0.437 -8.348 1.00 0.00 C ATOM 261 NE ARG A 21 3.744 0.234 -7.002 1.00 0.00 N ATOM 262 CZ ARG A 21 4.439 -0.848 -6.747 1.00 0.00 C ATOM 263 NH1 ARG A 21 5.337 -1.271 -7.601 1.00 0.00 N ATOM 264 NH2 ARG A 21 4.240 -1.503 -5.632 1.00 0.00 N ATOM 0 H ARG A 21 1.916 -1.884 -6.341 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.678 -1.120 -7.549 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.134 -1.844 -8.564 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.862 -1.203 -9.585 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.059 0.942 -8.723 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.367 0.374 -7.094 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.534 -0.266 -9.076 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.331 1.439 -8.726 1.00 0.00 H new ATOM 0 HE ARG A 21 3.623 0.941 -6.277 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.498 -0.758 -8.468 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.876 -2.113 -7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.545 -1.172 -4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.780 -2.345 -5.432 1.00 0.00 H new ATOM 278 N THR A 22 0.189 -4.203 -7.462 1.00 0.00 N ATOM 279 CA THR A 22 -0.243 -5.577 -7.855 1.00 0.00 C ATOM 280 C THR A 22 -1.456 -6.010 -7.020 1.00 0.00 C ATOM 281 O THR A 22 -2.413 -6.551 -7.541 1.00 0.00 O ATOM 282 CB THR A 22 0.967 -6.471 -7.552 1.00 0.00 C ATOM 283 OG1 THR A 22 2.112 -5.965 -8.225 1.00 0.00 O ATOM 284 CG2 THR A 22 0.687 -7.897 -8.024 1.00 0.00 C ATOM 0 H THR A 22 0.867 -4.168 -6.701 1.00 0.00 H new ATOM 0 HA THR A 22 -0.543 -5.635 -8.901 1.00 0.00 H new ATOM 0 HB THR A 22 1.149 -6.477 -6.477 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.885 -6.535 -8.030 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.549 -8.528 -7.807 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.188 -8.287 -7.505 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.500 -7.895 -9.098 1.00 0.00 H new ATOM 292 N TRP A 23 -1.421 -5.777 -5.728 1.00 0.00 N ATOM 293 CA TRP A 23 -2.573 -6.178 -4.857 1.00 0.00 C ATOM 294 C TRP A 23 -3.527 -4.992 -4.628 1.00 0.00 C ATOM 295 O TRP A 23 -4.636 -5.168 -4.161 1.00 0.00 O ATOM 296 CB TRP A 23 -1.964 -6.618 -3.521 1.00 0.00 C ATOM 297 CG TRP A 23 -0.765 -7.493 -3.733 1.00 0.00 C ATOM 298 CD1 TRP A 23 0.398 -7.380 -3.053 1.00 0.00 C ATOM 299 CD2 TRP A 23 -0.592 -8.609 -4.658 1.00 0.00 C ATOM 300 NE1 TRP A 23 1.276 -8.348 -3.503 1.00 0.00 N ATOM 301 CE2 TRP A 23 0.713 -9.131 -4.491 1.00 0.00 C ATOM 302 CE3 TRP A 23 -1.428 -9.211 -5.615 1.00 0.00 C ATOM 303 CZ2 TRP A 23 1.171 -10.211 -5.246 1.00 0.00 C ATOM 304 CZ3 TRP A 23 -0.970 -10.298 -6.378 1.00 0.00 C ATOM 305 CH2 TRP A 23 0.327 -10.797 -6.193 1.00 0.00 C ATOM 0 H TRP A 23 -0.646 -5.327 -5.240 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.152 -6.975 -5.323 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.679 -5.740 -2.942 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.711 -7.156 -2.937 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.607 -6.652 -2.283 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.225 -8.469 -3.148 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.429 -8.835 -5.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.171 -10.592 -5.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.621 -10.752 -7.111 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.673 -11.633 -6.782 1.00 0.00 H new ATOM 316 N LYS A 24 -3.098 -3.790 -4.955 1.00 0.00 N ATOM 317 CA LYS A 24 -3.955 -2.568 -4.774 1.00 0.00 C ATOM 318 C LYS A 24 -4.231 -2.275 -3.288 1.00 0.00 C ATOM 319 O LYS A 24 -5.262 -1.726 -2.945 1.00 0.00 O ATOM 320 CB LYS A 24 -5.266 -2.846 -5.529 1.00 0.00 C ATOM 321 CG LYS A 24 -4.970 -3.277 -6.972 1.00 0.00 C ATOM 322 CD LYS A 24 -4.235 -2.155 -7.716 1.00 0.00 C ATOM 323 CE LYS A 24 -5.238 -1.083 -8.158 1.00 0.00 C ATOM 324 NZ LYS A 24 -5.438 -1.313 -9.618 1.00 0.00 N ATOM 0 H LYS A 24 -2.175 -3.602 -5.346 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.448 -1.685 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.829 -3.627 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.889 -1.952 -5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.363 -4.183 -6.972 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.901 -3.517 -7.487 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.477 -1.713 -7.069 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.716 -2.561 -8.584 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.177 -1.174 -7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.854 -0.081 -7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.113 -0.615 -9.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.529 -1.213 -10.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.811 -2.272 -9.770 1.00 0.00 H new ATOM 338 N TRP A 25 -3.312 -2.604 -2.407 1.00 0.00 N ATOM 339 CA TRP A 25 -3.526 -2.304 -0.954 1.00 0.00 C ATOM 340 C TRP A 25 -2.213 -1.794 -0.331 1.00 0.00 C ATOM 341 O TRP A 25 -1.138 -2.056 -0.835 1.00 0.00 O ATOM 342 CB TRP A 25 -4.048 -3.623 -0.321 1.00 0.00 C ATOM 343 CG TRP A 25 -2.959 -4.431 0.336 1.00 0.00 C ATOM 344 CD1 TRP A 25 -2.142 -3.997 1.322 1.00 0.00 C ATOM 345 CD2 TRP A 25 -2.595 -5.824 0.098 1.00 0.00 C ATOM 346 NE1 TRP A 25 -1.276 -5.015 1.671 1.00 0.00 N ATOM 347 CE2 TRP A 25 -1.519 -6.162 0.951 1.00 0.00 C ATOM 348 CE3 TRP A 25 -3.079 -6.812 -0.775 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -0.945 -7.433 0.940 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -2.505 -8.095 -0.787 1.00 0.00 C ATOM 351 CH2 TRP A 25 -1.440 -8.404 0.068 1.00 0.00 C ATOM 0 H TRP A 25 -2.429 -3.064 -2.630 1.00 0.00 H new ATOM 0 HA TRP A 25 -4.254 -1.511 -0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.814 -3.387 0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.525 -4.226 -1.093 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -2.163 -3.012 1.766 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.545 -4.927 2.377 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -3.898 -6.584 -1.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.123 -7.664 1.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.888 -8.848 -1.460 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.003 -9.391 0.053 1.00 0.00 H new ATOM 362 N CYS A 26 -2.295 -1.048 0.748 1.00 0.00 N ATOM 363 CA CYS A 26 -1.052 -0.503 1.387 1.00 0.00 C ATOM 364 C CYS A 26 -0.278 -1.613 2.112 1.00 0.00 C ATOM 365 O CYS A 26 -0.705 -2.114 3.136 1.00 0.00 O ATOM 366 CB CYS A 26 -1.532 0.548 2.391 1.00 0.00 C ATOM 367 SG CYS A 26 -2.251 1.961 1.512 1.00 0.00 S ATOM 0 H CYS A 26 -3.167 -0.794 1.212 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.377 -0.080 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.272 0.111 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.698 0.880 3.010 1.00 0.00 H new ATOM 372 N VAL A 27 0.863 -1.990 1.589 1.00 0.00 N ATOM 373 CA VAL A 27 1.679 -3.064 2.245 1.00 0.00 C ATOM 374 C VAL A 27 2.878 -2.438 2.966 1.00 0.00 C ATOM 375 O VAL A 27 3.321 -1.356 2.629 1.00 0.00 O ATOM 376 CB VAL A 27 2.173 -3.990 1.117 1.00 0.00 C ATOM 377 CG1 VAL A 27 2.415 -5.394 1.680 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.136 -4.077 -0.008 1.00 0.00 C ATOM 0 H VAL A 27 1.266 -1.602 0.736 1.00 0.00 H new ATOM 0 HA VAL A 27 1.092 -3.614 2.980 1.00 0.00 H new ATOM 0 HB VAL A 27 3.099 -3.579 0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.765 -6.050 0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.168 -5.346 2.467 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.485 -5.786 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.506 -4.736 -0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.201 -4.474 0.388 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.962 -3.083 -0.420 1.00 0.00 H new ATOM 388 N LEU A 28 3.410 -3.116 3.951 1.00 0.00 N ATOM 389 CA LEU A 28 4.587 -2.568 4.690 1.00 0.00 C ATOM 390 C LEU A 28 5.868 -2.796 3.877 1.00 0.00 C ATOM 391 O LEU A 28 5.995 -3.777 3.167 1.00 0.00 O ATOM 392 CB LEU A 28 4.632 -3.350 6.008 1.00 0.00 C ATOM 393 CG LEU A 28 5.591 -2.664 6.987 1.00 0.00 C ATOM 394 CD1 LEU A 28 4.943 -1.392 7.540 1.00 0.00 C ATOM 395 CD2 LEU A 28 5.907 -3.618 8.142 1.00 0.00 C ATOM 0 H LEU A 28 3.080 -4.025 4.275 1.00 0.00 H new ATOM 0 HA LEU A 28 4.507 -1.495 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.634 -3.406 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.958 -4.374 5.823 1.00 0.00 H new ATOM 0 HG LEU A 28 6.512 -2.402 6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.628 -0.907 8.236 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.718 -0.712 6.719 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.020 -1.650 8.060 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.589 -3.132 8.839 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.985 -3.880 8.660 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.373 -4.522 7.750 1.00 0.00 H new ATOM 407 N ALA A 29 6.814 -1.895 3.974 1.00 0.00 N ATOM 408 CA ALA A 29 8.088 -2.053 3.206 1.00 0.00 C ATOM 409 C ALA A 29 8.973 -3.122 3.862 1.00 0.00 C ATOM 410 O ALA A 29 9.801 -2.829 4.706 1.00 0.00 O ATOM 411 CB ALA A 29 8.762 -0.676 3.257 1.00 0.00 C ATOM 0 H ALA A 29 6.759 -1.056 4.552 1.00 0.00 H new ATOM 0 HA ALA A 29 7.915 -2.376 2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.706 -0.713 2.713 1.00 0.00 H new ATOM 0 HB2 ALA A 29 8.108 0.066 2.799 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.952 -0.402 4.295 1.00 0.00 H new ATOM 417 N GLY A 30 8.798 -4.364 3.478 1.00 0.00 N ATOM 418 CA GLY A 30 9.618 -5.465 4.071 1.00 0.00 C ATOM 419 C GLY A 30 9.701 -6.641 3.088 1.00 0.00 C ATOM 420 O GLY A 30 9.204 -6.558 1.980 1.00 0.00 O ATOM 0 H GLY A 30 8.120 -4.662 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.619 -5.101 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.175 -5.795 5.010 1.00 0.00 H new ATOM 424 N PRO A 31 10.332 -7.706 3.530 1.00 0.00 N ATOM 425 CA PRO A 31 10.484 -8.917 2.677 1.00 0.00 C ATOM 426 C PRO A 31 9.157 -9.688 2.548 1.00 0.00 C ATOM 427 O PRO A 31 9.019 -10.544 1.694 1.00 0.00 O ATOM 428 CB PRO A 31 11.525 -9.751 3.420 1.00 0.00 C ATOM 429 CG PRO A 31 11.432 -9.314 4.848 1.00 0.00 C ATOM 430 CD PRO A 31 10.959 -7.883 4.849 1.00 0.00 C ATOM 0 HA PRO A 31 10.779 -8.673 1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.320 -10.817 3.320 1.00 0.00 H new ATOM 0 HB3 PRO A 31 12.525 -9.580 3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.738 -9.948 5.400 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.401 -9.399 5.340 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.248 -7.700 5.655 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.788 -7.190 4.991 1.00 0.00 H new ATOM 438 N TRP A 32 8.186 -9.396 3.384 1.00 0.00 N ATOM 439 CA TRP A 32 6.873 -10.117 3.302 1.00 0.00 C ATOM 440 C TRP A 32 6.229 -9.908 1.924 1.00 0.00 C ATOM 441 O TRP A 32 5.863 -10.896 1.310 1.00 0.00 O ATOM 442 CB TRP A 32 6.001 -9.494 4.400 1.00 0.00 C ATOM 443 CG TRP A 32 6.123 -10.286 5.667 1.00 0.00 C ATOM 444 CD1 TRP A 32 7.232 -10.950 6.073 1.00 0.00 C ATOM 445 CD2 TRP A 32 5.118 -10.501 6.700 1.00 0.00 C ATOM 446 NE1 TRP A 32 6.969 -11.560 7.286 1.00 0.00 N ATOM 447 CE2 TRP A 32 5.680 -11.311 7.715 1.00 0.00 C ATOM 448 CE3 TRP A 32 3.786 -10.075 6.853 1.00 0.00 C ATOM 449 CZ2 TRP A 32 4.946 -11.686 8.842 1.00 0.00 C ATOM 450 CZ3 TRP A 32 3.045 -10.450 7.986 1.00 0.00 C ATOM 451 CH2 TRP A 32 3.624 -11.254 8.978 1.00 0.00 C ATOM 452 OXT TRP A 32 6.117 -8.766 1.506 1.00 0.00 O ATOM 0 H TRP A 32 8.246 -8.691 4.118 1.00 0.00 H new ATOM 0 HA TRP A 32 6.991 -11.192 3.436 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.306 -8.463 4.576 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.960 -9.468 4.077 1.00 0.00 H new ATOM 0 HD1 TRP A 32 8.168 -10.996 5.537 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.644 -12.125 7.801 1.00 0.00 H new ATOM 0 HE3 TRP A 32 3.330 -9.456 6.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 5.397 -12.306 9.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.023 -10.117 8.094 1.00 0.00 H new ATOM 0 HH2 TRP A 32 3.049 -11.539 9.846 1.00 0.00 H new TER 463 TRP A 32