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 Single : A 1 GLY N :NH3+ -113:sc= 0.116 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0112) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc=-0.00167 X(o=-0.0017,f=-0.11) USER MOD Single : A 11 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.21) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.128 USER MOD Single : A 20 SER OG : rot -165:sc= 0.839 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 5.962 -2.572 -10.870 1.00 0.00 N ATOM 2 CA GLY A 1 4.812 -2.921 -9.987 1.00 0.00 C ATOM 3 C GLY A 1 4.652 -1.853 -8.899 1.00 0.00 C ATOM 4 O GLY A 1 5.519 -1.020 -8.702 1.00 0.00 O ATOM 0 H1 GLY A 1 5.611 -2.341 -11.821 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.465 -1.751 -10.477 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.613 -3.381 -10.928 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.898 -2.993 -10.576 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.975 -3.897 -9.530 1.00 0.00 H new ATOM 10 N CYS A 2 3.550 -1.871 -8.192 1.00 0.00 N ATOM 11 CA CYS A 2 3.332 -0.854 -7.116 1.00 0.00 C ATOM 12 C CYS A 2 3.814 -1.383 -5.756 1.00 0.00 C ATOM 13 O CYS A 2 4.016 -0.617 -4.832 1.00 0.00 O ATOM 14 CB CYS A 2 1.821 -0.606 -7.086 1.00 0.00 C ATOM 15 SG CYS A 2 1.242 -0.160 -8.744 1.00 0.00 S ATOM 0 H CYS A 2 2.793 -2.544 -8.312 1.00 0.00 H new ATOM 0 HA CYS A 2 3.891 0.060 -7.313 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.303 -1.500 -6.738 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.588 0.193 -6.382 1.00 0.00 H new ATOM 20 N LEU A 3 4.001 -2.679 -5.620 1.00 0.00 N ATOM 21 CA LEU A 3 4.472 -3.235 -4.312 1.00 0.00 C ATOM 22 C LEU A 3 5.851 -2.670 -3.966 1.00 0.00 C ATOM 23 O LEU A 3 6.834 -2.948 -4.627 1.00 0.00 O ATOM 24 CB LEU A 3 4.539 -4.753 -4.501 1.00 0.00 C ATOM 25 CG LEU A 3 4.081 -5.440 -3.211 1.00 0.00 C ATOM 26 CD1 LEU A 3 3.450 -6.796 -3.542 1.00 0.00 C ATOM 27 CD2 LEU A 3 5.284 -5.648 -2.288 1.00 0.00 C ATOM 0 H LEU A 3 3.848 -3.369 -6.355 1.00 0.00 H new ATOM 0 HA LEU A 3 3.803 -2.969 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.905 -5.056 -5.334 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.556 -5.057 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 3 3.343 -4.812 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.126 -7.281 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.591 -6.648 -4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.184 -7.426 -4.045 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.958 -6.137 -1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.023 -6.273 -2.789 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.729 -4.683 -2.047 1.00 0.00 H new ATOM 39 N GLY A 4 5.922 -1.867 -2.936 1.00 0.00 N ATOM 40 CA GLY A 4 7.226 -1.262 -2.535 1.00 0.00 C ATOM 41 C GLY A 4 7.076 0.260 -2.425 1.00 0.00 C ATOM 42 O GLY A 4 7.787 0.906 -1.678 1.00 0.00 O ATOM 0 H GLY A 4 5.128 -1.603 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.552 -1.675 -1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.994 -1.510 -3.268 1.00 0.00 H new ATOM 46 N ASP A 5 6.157 0.837 -3.166 1.00 0.00 N ATOM 47 CA ASP A 5 5.956 2.318 -3.108 1.00 0.00 C ATOM 48 C ASP A 5 5.480 2.731 -1.710 1.00 0.00 C ATOM 49 O ASP A 5 4.390 2.395 -1.291 1.00 0.00 O ATOM 50 CB ASP A 5 4.880 2.616 -4.157 1.00 0.00 C ATOM 51 CG ASP A 5 5.518 2.666 -5.549 1.00 0.00 C ATOM 52 OD1 ASP A 5 5.752 1.609 -6.113 1.00 0.00 O ATOM 53 OD2 ASP A 5 5.761 3.762 -6.028 1.00 0.00 O ATOM 0 H ASP A 5 5.538 0.343 -3.809 1.00 0.00 H new ATOM 0 HA ASP A 5 6.876 2.869 -3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.107 1.848 -4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.394 3.566 -3.934 1.00 0.00 H new ATOM 58 N LYS A 6 6.297 3.454 -0.988 1.00 0.00 N ATOM 59 CA LYS A 6 5.908 3.889 0.393 1.00 0.00 C ATOM 60 C LYS A 6 4.733 4.870 0.338 1.00 0.00 C ATOM 61 O LYS A 6 4.750 5.830 -0.406 1.00 0.00 O ATOM 62 CB LYS A 6 7.150 4.575 0.970 1.00 0.00 C ATOM 63 CG LYS A 6 8.165 3.517 1.414 1.00 0.00 C ATOM 64 CD LYS A 6 9.436 4.207 1.921 1.00 0.00 C ATOM 65 CE LYS A 6 10.571 4.010 0.909 1.00 0.00 C ATOM 66 NZ LYS A 6 10.551 5.232 0.053 1.00 0.00 N ATOM 0 H LYS A 6 7.219 3.764 -1.294 1.00 0.00 H new ATOM 0 HA LYS A 6 5.588 3.046 1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.596 5.230 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.871 5.203 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.738 2.896 2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.405 2.856 0.581 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.249 5.271 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.723 3.796 2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.531 3.898 1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.416 3.110 0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.344 5.198 -0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.654 5.274 -0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.641 6.077 0.652 1.00 0.00 H new ATOM 80 N CYS A 7 3.715 4.633 1.127 1.00 0.00 N ATOM 81 CA CYS A 7 2.530 5.545 1.134 1.00 0.00 C ATOM 82 C CYS A 7 2.473 6.319 2.454 1.00 0.00 C ATOM 83 O CYS A 7 2.749 5.779 3.509 1.00 0.00 O ATOM 84 CB CYS A 7 1.321 4.620 1.000 1.00 0.00 C ATOM 85 SG CYS A 7 -0.168 5.599 0.689 1.00 0.00 S ATOM 0 H CYS A 7 3.654 3.843 1.770 1.00 0.00 H new ATOM 0 HA CYS A 7 2.567 6.283 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.480 3.914 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.198 4.033 1.910 1.00 0.00 H new ATOM 90 N ASP A 8 2.119 7.578 2.401 1.00 0.00 N ATOM 91 CA ASP A 8 2.048 8.392 3.654 1.00 0.00 C ATOM 92 C ASP A 8 1.001 9.505 3.527 1.00 0.00 C ATOM 93 O ASP A 8 0.072 9.577 4.310 1.00 0.00 O ATOM 94 CB ASP A 8 3.448 8.991 3.821 1.00 0.00 C ATOM 95 CG ASP A 8 4.337 8.008 4.585 1.00 0.00 C ATOM 96 OD1 ASP A 8 4.123 7.846 5.775 1.00 0.00 O ATOM 97 OD2 ASP A 8 5.215 7.430 3.965 1.00 0.00 O ATOM 0 H ASP A 8 1.876 8.078 1.546 1.00 0.00 H new ATOM 0 HA ASP A 8 1.754 7.787 4.511 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.882 9.206 2.844 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.388 9.937 4.359 1.00 0.00 H new ATOM 102 N TYR A 9 1.148 10.379 2.560 1.00 0.00 N ATOM 103 CA TYR A 9 0.161 11.491 2.400 1.00 0.00 C ATOM 104 C TYR A 9 -0.770 11.222 1.212 1.00 0.00 C ATOM 105 O TYR A 9 -1.918 10.863 1.393 1.00 0.00 O ATOM 106 CB TYR A 9 1.008 12.750 2.170 1.00 0.00 C ATOM 107 CG TYR A 9 0.813 13.714 3.320 1.00 0.00 C ATOM 108 CD1 TYR A 9 1.129 13.322 4.627 1.00 0.00 C ATOM 109 CD2 TYR A 9 0.316 15.001 3.076 1.00 0.00 C ATOM 110 CE1 TYR A 9 0.949 14.217 5.689 1.00 0.00 C ATOM 111 CE2 TYR A 9 0.137 15.895 4.138 1.00 0.00 C ATOM 112 CZ TYR A 9 0.453 15.503 5.444 1.00 0.00 C ATOM 113 OH TYR A 9 0.276 16.386 6.491 1.00 0.00 O ATOM 0 H TYR A 9 1.906 10.370 1.878 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.484 11.596 3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.061 12.481 2.083 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.722 13.226 1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.511 12.330 4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.071 15.303 2.069 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.193 13.915 6.697 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.245 16.887 3.950 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.074 17.234 6.148 1.00 0.00 H new ATOM 123 N ASN A 10 -0.292 11.390 0.003 1.00 0.00 N ATOM 124 CA ASN A 10 -1.162 11.141 -1.186 1.00 0.00 C ATOM 125 C ASN A 10 -0.382 10.381 -2.264 1.00 0.00 C ATOM 126 O ASN A 10 -0.271 10.822 -3.394 1.00 0.00 O ATOM 127 CB ASN A 10 -1.574 12.532 -1.681 1.00 0.00 C ATOM 128 CG ASN A 10 -2.779 13.029 -0.877 1.00 0.00 C ATOM 129 OD1 ASN A 10 -3.787 12.355 -0.790 1.00 0.00 O ATOM 130 ND2 ASN A 10 -2.719 14.189 -0.280 1.00 0.00 N ATOM 0 H ASN A 10 0.660 11.688 -0.210 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.031 10.530 -0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.742 13.228 -1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.823 12.492 -2.741 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.517 14.528 0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.874 14.756 -0.352 1.00 0.00 H new ATOM 137 N ASN A 11 0.153 9.236 -1.922 1.00 0.00 N ATOM 138 CA ASN A 11 0.923 8.436 -2.928 1.00 0.00 C ATOM 139 C ASN A 11 -0.019 7.912 -4.022 1.00 0.00 C ATOM 140 O ASN A 11 0.226 8.100 -5.199 1.00 0.00 O ATOM 141 CB ASN A 11 1.542 7.276 -2.143 1.00 0.00 C ATOM 142 CG ASN A 11 3.054 7.254 -2.377 1.00 0.00 C ATOM 143 OD1 ASN A 11 3.560 6.399 -3.077 1.00 0.00 O ATOM 144 ND2 ASN A 11 3.804 8.165 -1.816 1.00 0.00 N ATOM 0 H ASN A 11 0.091 8.820 -0.993 1.00 0.00 H new ATOM 0 HA ASN A 11 1.687 9.033 -3.426 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.329 7.387 -1.080 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.100 6.331 -2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.813 8.158 -1.966 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.381 8.883 -1.228 1.00 0.00 H new ATOM 151 N GLY A 12 -1.099 7.268 -3.642 1.00 0.00 N ATOM 152 CA GLY A 12 -2.065 6.744 -4.655 1.00 0.00 C ATOM 153 C GLY A 12 -1.490 5.498 -5.335 1.00 0.00 C ATOM 154 O GLY A 12 -0.786 5.592 -6.322 1.00 0.00 O ATOM 0 H GLY A 12 -1.351 7.084 -2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.012 6.501 -4.174 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.274 7.511 -5.401 1.00 0.00 H new ATOM 158 N CYS A 13 -1.794 4.331 -4.818 1.00 0.00 N ATOM 159 CA CYS A 13 -1.272 3.072 -5.440 1.00 0.00 C ATOM 160 C CYS A 13 -2.177 2.650 -6.607 1.00 0.00 C ATOM 161 O CYS A 13 -3.290 3.124 -6.742 1.00 0.00 O ATOM 162 CB CYS A 13 -1.309 2.014 -4.329 1.00 0.00 C ATOM 163 SG CYS A 13 -0.647 2.699 -2.787 1.00 0.00 S ATOM 0 H CYS A 13 -2.380 4.196 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.265 3.202 -5.837 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.333 1.675 -4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.726 1.143 -4.628 1.00 0.00 H new ATOM 168 N CYS A 14 -1.706 1.763 -7.450 1.00 0.00 N ATOM 169 CA CYS A 14 -2.538 1.309 -8.613 1.00 0.00 C ATOM 170 C CYS A 14 -3.609 0.305 -8.156 1.00 0.00 C ATOM 171 O CYS A 14 -3.674 -0.064 -6.997 1.00 0.00 O ATOM 172 CB CYS A 14 -1.550 0.648 -9.584 1.00 0.00 C ATOM 173 SG CYS A 14 -0.699 -0.725 -8.764 1.00 0.00 S ATOM 0 H CYS A 14 -0.783 1.333 -7.385 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.070 2.138 -9.080 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.081 0.284 -10.464 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.823 1.382 -9.931 1.00 0.00 H new ATOM 178 N SER A 15 -4.453 -0.134 -9.062 1.00 0.00 N ATOM 179 CA SER A 15 -5.528 -1.111 -8.692 1.00 0.00 C ATOM 180 C SER A 15 -4.919 -2.389 -8.100 1.00 0.00 C ATOM 181 O SER A 15 -3.899 -2.872 -8.557 1.00 0.00 O ATOM 182 CB SER A 15 -6.262 -1.423 -9.999 1.00 0.00 C ATOM 183 OG SER A 15 -5.340 -1.942 -10.952 1.00 0.00 O ATOM 0 H SER A 15 -4.443 0.143 -10.044 1.00 0.00 H new ATOM 0 HA SER A 15 -6.199 -0.704 -7.936 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.058 -2.145 -9.817 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.733 -0.520 -10.388 1.00 0.00 H new ATOM 0 HG SER A 15 -5.811 -2.143 -11.787 1.00 0.00 H new ATOM 189 N GLY A 16 -5.539 -2.934 -7.081 1.00 0.00 N ATOM 190 CA GLY A 16 -5.007 -4.177 -6.446 1.00 0.00 C ATOM 191 C GLY A 16 -3.925 -3.828 -5.410 1.00 0.00 C ATOM 192 O GLY A 16 -3.339 -4.706 -4.808 1.00 0.00 O ATOM 0 H GLY A 16 -6.394 -2.569 -6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.818 -4.723 -5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.590 -4.834 -7.210 1.00 0.00 H new ATOM 196 N TYR A 17 -3.653 -2.560 -5.198 1.00 0.00 N ATOM 197 CA TYR A 17 -2.609 -2.167 -4.205 1.00 0.00 C ATOM 198 C TYR A 17 -3.135 -1.050 -3.297 1.00 0.00 C ATOM 199 O TYR A 17 -3.780 -0.122 -3.751 1.00 0.00 O ATOM 200 CB TYR A 17 -1.432 -1.669 -5.046 1.00 0.00 C ATOM 201 CG TYR A 17 -0.562 -2.841 -5.428 1.00 0.00 C ATOM 202 CD1 TYR A 17 0.360 -3.350 -4.510 1.00 0.00 C ATOM 203 CD2 TYR A 17 -0.678 -3.418 -6.698 1.00 0.00 C ATOM 204 CE1 TYR A 17 1.165 -4.437 -4.857 1.00 0.00 C ATOM 205 CE2 TYR A 17 0.129 -4.506 -7.047 1.00 0.00 C ATOM 206 CZ TYR A 17 1.051 -5.016 -6.126 1.00 0.00 C ATOM 207 OH TYR A 17 1.847 -6.091 -6.468 1.00 0.00 O ATOM 0 H TYR A 17 -4.112 -1.782 -5.672 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.324 -2.994 -3.555 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.797 -1.165 -5.941 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.851 -0.938 -4.483 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.450 -2.902 -3.531 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.390 -3.024 -7.408 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.876 -4.831 -4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.041 -4.952 -8.027 1.00 0.00 H new ATOM 0 HH TYR A 17 1.641 -6.373 -7.384 1.00 0.00 H new ATOM 217 N VAL A 18 -2.866 -1.135 -2.017 1.00 0.00 N ATOM 218 CA VAL A 18 -3.353 -0.081 -1.071 1.00 0.00 C ATOM 219 C VAL A 18 -2.276 0.245 -0.027 1.00 0.00 C ATOM 220 O VAL A 18 -1.369 -0.532 0.209 1.00 0.00 O ATOM 221 CB VAL A 18 -4.599 -0.676 -0.396 1.00 0.00 C ATOM 222 CG1 VAL A 18 -5.702 -0.883 -1.438 1.00 0.00 C ATOM 223 CG2 VAL A 18 -4.255 -2.024 0.255 1.00 0.00 C ATOM 0 H VAL A 18 -2.330 -1.888 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.582 0.851 -1.588 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.946 0.015 0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.584 -1.305 -0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.959 0.075 -1.891 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.349 -1.566 -2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.145 -2.436 0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.897 -2.716 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.478 -1.878 1.005 1.00 0.00 H new ATOM 233 N CYS A 19 -2.377 1.391 0.603 1.00 0.00 N ATOM 234 CA CYS A 19 -1.367 1.778 1.640 1.00 0.00 C ATOM 235 C CYS A 19 -1.567 0.934 2.905 1.00 0.00 C ATOM 236 O CYS A 19 -2.564 1.060 3.594 1.00 0.00 O ATOM 237 CB CYS A 19 -1.634 3.259 1.936 1.00 0.00 C ATOM 238 SG CYS A 19 -1.606 4.212 0.394 1.00 0.00 S ATOM 0 H CYS A 19 -3.116 2.076 0.444 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.345 1.614 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.601 3.372 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.881 3.643 2.624 1.00 0.00 H new ATOM 243 N SER A 20 -0.632 0.069 3.211 1.00 0.00 N ATOM 244 CA SER A 20 -0.770 -0.792 4.426 1.00 0.00 C ATOM 245 C SER A 20 -0.163 -0.103 5.654 1.00 0.00 C ATOM 246 O SER A 20 0.677 0.769 5.538 1.00 0.00 O ATOM 247 CB SER A 20 0.000 -2.069 4.096 1.00 0.00 C ATOM 248 OG SER A 20 -0.326 -3.075 5.046 1.00 0.00 O ATOM 0 H SER A 20 0.221 -0.078 2.672 1.00 0.00 H new ATOM 0 HA SER A 20 -1.815 -0.991 4.666 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.250 -2.408 3.091 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.072 -1.874 4.110 1.00 0.00 H new ATOM 0 HG SER A 20 0.326 -3.805 4.987 1.00 0.00 H new ATOM 254 N ARG A 21 -0.580 -0.501 6.831 1.00 0.00 N ATOM 255 CA ARG A 21 -0.028 0.112 8.079 1.00 0.00 C ATOM 256 C ARG A 21 1.222 -0.657 8.523 1.00 0.00 C ATOM 257 O ARG A 21 2.248 -0.073 8.817 1.00 0.00 O ATOM 258 CB ARG A 21 -1.142 -0.024 9.122 1.00 0.00 C ATOM 259 CG ARG A 21 -1.743 1.351 9.417 1.00 0.00 C ATOM 260 CD ARG A 21 -2.333 1.356 10.829 1.00 0.00 C ATOM 261 NE ARG A 21 -3.185 2.578 10.889 1.00 0.00 N ATOM 262 CZ ARG A 21 -3.557 3.059 12.045 1.00 0.00 C ATOM 263 NH1 ARG A 21 -2.986 4.137 12.516 1.00 0.00 N ATOM 264 NH2 ARG A 21 -4.498 2.463 12.730 1.00 0.00 N ATOM 0 H ARG A 21 -1.281 -1.226 6.981 1.00 0.00 H new ATOM 0 HA ARG A 21 0.264 1.153 7.937 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.916 -0.699 8.756 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.745 -0.462 10.038 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.977 2.121 9.328 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.517 1.586 8.687 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.920 0.456 11.014 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.548 1.385 11.584 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.477 3.039 10.027 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.252 4.601 11.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.275 4.514 13.418 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.942 1.622 12.362 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.788 2.839 13.633 1.00 0.00 H new ATOM 278 N THR A 22 1.140 -1.965 8.561 1.00 0.00 N ATOM 279 CA THR A 22 2.319 -2.791 8.973 1.00 0.00 C ATOM 280 C THR A 22 3.446 -2.648 7.942 1.00 0.00 C ATOM 281 O THR A 22 4.611 -2.590 8.287 1.00 0.00 O ATOM 282 CB THR A 22 1.796 -4.235 9.007 1.00 0.00 C ATOM 283 OG1 THR A 22 0.829 -4.362 10.040 1.00 0.00 O ATOM 284 CG2 THR A 22 2.951 -5.206 9.268 1.00 0.00 C ATOM 0 H THR A 22 0.304 -2.498 8.323 1.00 0.00 H new ATOM 0 HA THR A 22 2.728 -2.484 9.935 1.00 0.00 H new ATOM 0 HB THR A 22 1.341 -4.473 8.045 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.493 -5.282 10.062 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.570 -6.227 9.290 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.692 -5.112 8.474 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.415 -4.971 10.226 1.00 0.00 H new ATOM 292 N TRP A 23 3.100 -2.594 6.679 1.00 0.00 N ATOM 293 CA TRP A 23 4.137 -2.459 5.610 1.00 0.00 C ATOM 294 C TRP A 23 4.407 -0.978 5.303 1.00 0.00 C ATOM 295 O TRP A 23 5.511 -0.606 4.960 1.00 0.00 O ATOM 296 CB TRP A 23 3.544 -3.169 4.386 1.00 0.00 C ATOM 297 CG TRP A 23 3.142 -4.567 4.749 1.00 0.00 C ATOM 298 CD1 TRP A 23 2.009 -5.179 4.335 1.00 0.00 C ATOM 299 CD2 TRP A 23 3.843 -5.530 5.590 1.00 0.00 C ATOM 300 NE1 TRP A 23 1.968 -6.454 4.869 1.00 0.00 N ATOM 301 CE2 TRP A 23 3.076 -6.718 5.649 1.00 0.00 C ATOM 302 CE3 TRP A 23 5.057 -5.490 6.301 1.00 0.00 C ATOM 303 CZ2 TRP A 23 3.498 -7.825 6.387 1.00 0.00 C ATOM 304 CZ3 TRP A 23 5.484 -6.602 7.044 1.00 0.00 C ATOM 305 CH2 TRP A 23 4.706 -7.767 7.087 1.00 0.00 C ATOM 0 H TRP A 23 2.138 -2.638 6.341 1.00 0.00 H new ATOM 0 HA TRP A 23 5.091 -2.893 5.908 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.679 -2.617 4.019 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.275 -3.190 3.578 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.259 -4.743 3.692 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.211 -7.118 4.706 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.664 -4.597 6.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.895 -8.720 6.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.417 -6.559 7.586 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.040 -8.619 7.661 1.00 0.00 H new ATOM 316 N LYS A 24 3.405 -0.134 5.430 1.00 0.00 N ATOM 317 CA LYS A 24 3.584 1.331 5.155 1.00 0.00 C ATOM 318 C LYS A 24 3.877 1.591 3.666 1.00 0.00 C ATOM 319 O LYS A 24 4.505 2.573 3.314 1.00 0.00 O ATOM 320 CB LYS A 24 4.761 1.776 6.033 1.00 0.00 C ATOM 321 CG LYS A 24 4.283 2.840 7.022 1.00 0.00 C ATOM 322 CD LYS A 24 4.750 2.476 8.434 1.00 0.00 C ATOM 323 CE LYS A 24 4.644 3.704 9.343 1.00 0.00 C ATOM 324 NZ LYS A 24 3.217 3.752 9.777 1.00 0.00 N ATOM 0 H LYS A 24 2.463 -0.401 5.715 1.00 0.00 H new ATOM 0 HA LYS A 24 2.677 1.890 5.384 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.171 0.921 6.571 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.562 2.175 5.411 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.676 3.817 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.196 2.913 6.995 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.141 1.664 8.831 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.780 2.119 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.313 3.618 10.199 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.924 4.613 8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.072 4.570 10.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.603 3.842 8.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.980 2.878 10.288 1.00 0.00 H new ATOM 338 N TRP A 25 3.407 0.734 2.789 1.00 0.00 N ATOM 339 CA TRP A 25 3.638 0.950 1.327 1.00 0.00 C ATOM 340 C TRP A 25 2.477 0.341 0.522 1.00 0.00 C ATOM 341 O TRP A 25 1.593 -0.281 1.080 1.00 0.00 O ATOM 342 CB TRP A 25 5.002 0.284 1.015 1.00 0.00 C ATOM 343 CG TRP A 25 4.884 -1.209 0.870 1.00 0.00 C ATOM 344 CD1 TRP A 25 4.198 -1.844 -0.104 1.00 0.00 C ATOM 345 CD2 TRP A 25 5.489 -2.256 1.686 1.00 0.00 C ATOM 346 NE1 TRP A 25 4.314 -3.209 0.078 1.00 0.00 N ATOM 347 CE2 TRP A 25 5.101 -3.515 1.166 1.00 0.00 C ATOM 348 CE3 TRP A 25 6.317 -2.239 2.822 1.00 0.00 C ATOM 349 CZ2 TRP A 25 5.520 -4.711 1.751 1.00 0.00 C ATOM 350 CZ3 TRP A 25 6.743 -3.441 3.412 1.00 0.00 C ATOM 351 CH2 TRP A 25 6.343 -4.674 2.878 1.00 0.00 C ATOM 0 H TRP A 25 2.875 -0.104 3.024 1.00 0.00 H new ATOM 0 HA TRP A 25 3.669 2.004 1.052 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.409 0.706 0.096 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.709 0.515 1.812 1.00 0.00 H new ATOM 0 HD1 TRP A 25 3.647 -1.362 -0.898 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.870 -3.905 -0.521 1.00 0.00 H new ATOM 0 HE3 TRP A 25 6.628 -1.295 3.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.210 -5.658 1.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 7.382 -3.415 4.282 1.00 0.00 H new ATOM 0 HH2 TRP A 25 6.671 -5.594 3.338 1.00 0.00 H new ATOM 362 N CYS A 26 2.463 0.520 -0.777 1.00 0.00 N ATOM 363 CA CYS A 26 1.349 -0.052 -1.598 1.00 0.00 C ATOM 364 C CYS A 26 1.495 -1.571 -1.669 1.00 0.00 C ATOM 365 O CYS A 26 2.288 -2.093 -2.428 1.00 0.00 O ATOM 366 CB CYS A 26 1.496 0.560 -2.990 1.00 0.00 C ATOM 367 SG CYS A 26 1.343 2.363 -2.894 1.00 0.00 S ATOM 0 H CYS A 26 3.170 1.034 -1.302 1.00 0.00 H new ATOM 0 HA CYS A 26 0.371 0.169 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.463 0.291 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.733 0.157 -3.656 1.00 0.00 H new ATOM 372 N VAL A 27 0.744 -2.281 -0.876 1.00 0.00 N ATOM 373 CA VAL A 27 0.844 -3.775 -0.879 1.00 0.00 C ATOM 374 C VAL A 27 -0.380 -4.385 -1.567 1.00 0.00 C ATOM 375 O VAL A 27 -1.429 -3.772 -1.646 1.00 0.00 O ATOM 376 CB VAL A 27 0.891 -4.214 0.597 1.00 0.00 C ATOM 377 CG1 VAL A 27 1.753 -5.472 0.726 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.489 -3.110 1.477 1.00 0.00 C ATOM 0 H VAL A 27 0.062 -1.895 -0.223 1.00 0.00 H new ATOM 0 HA VAL A 27 1.730 -4.108 -1.420 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.128 -4.416 0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.787 -5.784 1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.323 -6.271 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.763 -5.258 0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.511 -3.444 2.514 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.503 -2.889 1.145 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.878 -2.211 1.398 1.00 0.00 H new ATOM 388 N LEU A 28 -0.250 -5.591 -2.060 1.00 0.00 N ATOM 389 CA LEU A 28 -1.400 -6.259 -2.743 1.00 0.00 C ATOM 390 C LEU A 28 -2.579 -6.406 -1.772 1.00 0.00 C ATOM 391 O LEU A 28 -2.408 -6.781 -0.627 1.00 0.00 O ATOM 392 CB LEU A 28 -0.868 -7.634 -3.159 1.00 0.00 C ATOM 393 CG LEU A 28 -1.927 -8.377 -3.978 1.00 0.00 C ATOM 394 CD1 LEU A 28 -1.851 -7.936 -5.443 1.00 0.00 C ATOM 395 CD2 LEU A 28 -1.673 -9.884 -3.887 1.00 0.00 C ATOM 0 H LEU A 28 0.606 -6.144 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.764 -5.688 -3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.043 -7.519 -3.746 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.606 -8.215 -2.275 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.916 -8.147 -3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.606 -8.467 -6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.031 -6.863 -5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.862 -8.164 -5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.426 -10.416 -4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.682 -10.110 -4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.730 -10.200 -2.845 1.00 0.00 H new ATOM 407 N ALA A 29 -3.774 -6.110 -2.224 1.00 0.00 N ATOM 408 CA ALA A 29 -4.969 -6.226 -1.333 1.00 0.00 C ATOM 409 C ALA A 29 -5.630 -7.602 -1.500 1.00 0.00 C ATOM 410 O ALA A 29 -6.788 -7.707 -1.865 1.00 0.00 O ATOM 411 CB ALA A 29 -5.912 -5.110 -1.789 1.00 0.00 C ATOM 0 H ALA A 29 -3.972 -5.793 -3.173 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.709 -6.132 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.817 -5.128 -1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.417 -4.146 -1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.175 -5.261 -2.836 1.00 0.00 H new ATOM 417 N GLY A 30 -4.901 -8.657 -1.233 1.00 0.00 N ATOM 418 CA GLY A 30 -5.478 -10.028 -1.372 1.00 0.00 C ATOM 419 C GLY A 30 -6.070 -10.483 -0.029 1.00 0.00 C ATOM 420 O GLY A 30 -6.007 -9.762 0.949 1.00 0.00 O ATOM 0 H GLY A 30 -3.929 -8.627 -0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.251 -10.031 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.706 -10.726 -1.695 1.00 0.00 H new ATOM 424 N PRO A 31 -6.632 -11.673 -0.024 1.00 0.00 N ATOM 425 CA PRO A 31 -6.683 -12.517 -1.249 1.00 0.00 C ATOM 426 C PRO A 31 -7.717 -11.966 -2.241 1.00 0.00 C ATOM 427 O PRO A 31 -8.573 -11.182 -1.878 1.00 0.00 O ATOM 428 CB PRO A 31 -7.107 -13.886 -0.726 1.00 0.00 C ATOM 429 CG PRO A 31 -7.838 -13.609 0.549 1.00 0.00 C ATOM 430 CD PRO A 31 -7.269 -12.335 1.123 1.00 0.00 C ATOM 0 HA PRO A 31 -5.735 -12.547 -1.786 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.747 -14.401 -1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.242 -14.527 -0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.907 -13.504 0.364 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.715 -14.435 1.250 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.050 -11.712 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -6.548 -12.542 1.914 1.00 0.00 H new ATOM 438 N TRP A 32 -7.632 -12.377 -3.489 1.00 0.00 N ATOM 439 CA TRP A 32 -8.592 -11.896 -4.541 1.00 0.00 C ATOM 440 C TRP A 32 -8.326 -10.420 -4.886 1.00 0.00 C ATOM 441 O TRP A 32 -7.852 -10.170 -5.981 1.00 0.00 O ATOM 442 CB TRP A 32 -9.998 -12.079 -3.947 1.00 0.00 C ATOM 443 CG TRP A 32 -10.959 -12.456 -5.031 1.00 0.00 C ATOM 444 CD1 TRP A 32 -11.149 -11.765 -6.180 1.00 0.00 C ATOM 445 CD2 TRP A 32 -11.866 -13.595 -5.085 1.00 0.00 C ATOM 446 NE1 TRP A 32 -12.110 -12.411 -6.936 1.00 0.00 N ATOM 447 CE2 TRP A 32 -12.582 -13.543 -6.304 1.00 0.00 C ATOM 448 CE3 TRP A 32 -12.132 -14.659 -4.204 1.00 0.00 C ATOM 449 CZ2 TRP A 32 -13.528 -14.512 -6.637 1.00 0.00 C ATOM 450 CZ3 TRP A 32 -13.085 -15.635 -4.536 1.00 0.00 C ATOM 451 CH2 TRP A 32 -13.782 -15.561 -5.751 1.00 0.00 C ATOM 452 OXT TRP A 32 -8.600 -9.567 -4.055 1.00 0.00 O ATOM 0 H TRP A 32 -6.929 -13.034 -3.827 1.00 0.00 H new ATOM 0 HA TRP A 32 -8.481 -12.456 -5.469 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.981 -12.852 -3.178 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -10.322 -11.157 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -10.634 -10.858 -6.460 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -12.431 -12.090 -7.849 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.600 -14.725 -3.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -14.061 -14.451 -7.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -13.283 -16.447 -3.852 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -14.514 -16.314 -6.001 1.00 0.00 H new TER 463 TRP A 32