USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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+ 137:sc= 0.029 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0302) 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) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 15 SER OG : rot 38:sc= 0.4 USER MOD Single : A 17 TYR OH : rot 150:sc= 0 USER MOD Single : A 20 SER OG : rot 163:sc= 0.779 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 0.991 9.682 7.192 1.00 0.00 N ATOM 2 CA GLY A 1 1.088 8.481 6.311 1.00 0.00 C ATOM 3 C GLY A 1 -0.189 7.644 6.431 1.00 0.00 C ATOM 4 O GLY A 1 -0.775 7.537 7.492 1.00 0.00 O ATOM 0 H1 GLY A 1 1.895 9.824 7.687 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.777 10.520 6.614 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.233 9.540 7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.236 8.789 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.954 7.882 6.592 1.00 0.00 H new ATOM 10 N CYS A 2 -0.622 7.049 5.347 1.00 0.00 N ATOM 11 CA CYS A 2 -1.863 6.215 5.390 1.00 0.00 C ATOM 12 C CYS A 2 -1.518 4.726 5.234 1.00 0.00 C ATOM 13 O CYS A 2 -1.989 4.058 4.332 1.00 0.00 O ATOM 14 CB CYS A 2 -2.725 6.712 4.221 1.00 0.00 C ATOM 15 SG CYS A 2 -1.813 6.555 2.663 1.00 0.00 S ATOM 0 H CYS A 2 -0.170 7.105 4.434 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.388 6.309 6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.649 6.136 4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.006 7.752 4.383 1.00 0.00 H new ATOM 20 N LEU A 3 -0.703 4.201 6.117 1.00 0.00 N ATOM 21 CA LEU A 3 -0.331 2.754 6.034 1.00 0.00 C ATOM 22 C LEU A 3 -1.431 1.893 6.666 1.00 0.00 C ATOM 23 O LEU A 3 -1.898 2.172 7.755 1.00 0.00 O ATOM 24 CB LEU A 3 0.973 2.627 6.829 1.00 0.00 C ATOM 25 CG LEU A 3 1.784 1.434 6.311 1.00 0.00 C ATOM 26 CD1 LEU A 3 3.249 1.599 6.719 1.00 0.00 C ATOM 27 CD2 LEU A 3 1.231 0.136 6.910 1.00 0.00 C ATOM 0 H LEU A 3 -0.280 4.712 6.891 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.211 2.417 5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.557 3.543 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.752 2.496 7.888 1.00 0.00 H new ATOM 0 HG LEU A 3 1.710 1.391 5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.827 0.751 6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.644 2.520 6.291 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.321 1.643 7.806 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.809 -0.711 6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.303 0.177 7.997 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.187 0.017 6.620 1.00 0.00 H new ATOM 39 N GLY A 4 -1.848 0.850 5.990 1.00 0.00 N ATOM 40 CA GLY A 4 -2.919 -0.032 6.550 1.00 0.00 C ATOM 41 C GLY A 4 -4.165 0.019 5.657 1.00 0.00 C ATOM 42 O GLY A 4 -4.906 -0.942 5.567 1.00 0.00 O ATOM 0 H GLY A 4 -1.493 0.572 5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.556 -1.057 6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.173 0.288 7.560 1.00 0.00 H new ATOM 46 N ASP A 5 -4.403 1.130 4.998 1.00 0.00 N ATOM 47 CA ASP A 5 -5.604 1.242 4.110 1.00 0.00 C ATOM 48 C ASP A 5 -5.536 0.193 2.996 1.00 0.00 C ATOM 49 O ASP A 5 -4.484 -0.075 2.451 1.00 0.00 O ATOM 50 CB ASP A 5 -5.541 2.653 3.518 1.00 0.00 C ATOM 51 CG ASP A 5 -6.621 3.526 4.161 1.00 0.00 C ATOM 52 OD1 ASP A 5 -7.740 3.505 3.674 1.00 0.00 O ATOM 53 OD2 ASP A 5 -6.312 4.199 5.129 1.00 0.00 O ATOM 0 H ASP A 5 -3.817 1.964 5.037 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.533 1.073 4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.557 3.088 3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.686 2.613 2.438 1.00 0.00 H new ATOM 58 N LYS A 6 -6.649 -0.404 2.657 1.00 0.00 N ATOM 59 CA LYS A 6 -6.645 -1.442 1.581 1.00 0.00 C ATOM 60 C LYS A 6 -6.693 -0.782 0.197 1.00 0.00 C ATOM 61 O LYS A 6 -7.439 0.153 -0.028 1.00 0.00 O ATOM 62 CB LYS A 6 -7.905 -2.276 1.822 1.00 0.00 C ATOM 63 CG LYS A 6 -7.808 -2.977 3.181 1.00 0.00 C ATOM 64 CD LYS A 6 -8.704 -4.218 3.181 1.00 0.00 C ATOM 65 CE LYS A 6 -9.766 -4.093 4.280 1.00 0.00 C ATOM 66 NZ LYS A 6 -9.046 -4.345 5.562 1.00 0.00 N ATOM 0 H LYS A 6 -7.560 -0.219 3.077 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.742 -2.052 1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.787 -1.636 1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.021 -3.014 1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.775 -3.261 3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.112 -2.296 3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.185 -4.330 2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.102 -5.112 3.344 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.222 -3.103 4.274 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.570 -4.815 4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.724 -4.325 6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.586 -5.277 5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.326 -3.609 5.706 1.00 0.00 H new ATOM 80 N CYS A 7 -5.903 -1.269 -0.729 1.00 0.00 N ATOM 81 CA CYS A 7 -5.898 -0.683 -2.106 1.00 0.00 C ATOM 82 C CYS A 7 -6.397 -1.717 -3.121 1.00 0.00 C ATOM 83 O CYS A 7 -5.712 -2.669 -3.448 1.00 0.00 O ATOM 84 CB CYS A 7 -4.444 -0.290 -2.389 1.00 0.00 C ATOM 85 SG CYS A 7 -3.333 -1.675 -2.022 1.00 0.00 S ATOM 0 H CYS A 7 -5.260 -2.049 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.559 0.180 -2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.337 0.004 -3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.170 0.575 -1.785 1.00 0.00 H new ATOM 90 N ASP A 8 -7.594 -1.532 -3.612 1.00 0.00 N ATOM 91 CA ASP A 8 -8.169 -2.496 -4.603 1.00 0.00 C ATOM 92 C ASP A 8 -9.128 -1.776 -5.559 1.00 0.00 C ATOM 93 O ASP A 8 -9.045 -1.932 -6.763 1.00 0.00 O ATOM 94 CB ASP A 8 -8.931 -3.523 -3.761 1.00 0.00 C ATOM 95 CG ASP A 8 -7.956 -4.571 -3.221 1.00 0.00 C ATOM 96 OD1 ASP A 8 -7.577 -5.448 -3.981 1.00 0.00 O ATOM 97 OD2 ASP A 8 -7.603 -4.478 -2.056 1.00 0.00 O ATOM 0 H ASP A 8 -8.203 -0.751 -3.369 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.397 -2.958 -5.218 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.439 -3.025 -2.935 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.700 -4.005 -4.365 1.00 0.00 H new ATOM 102 N TYR A 9 -10.038 -0.994 -5.031 1.00 0.00 N ATOM 103 CA TYR A 9 -11.008 -0.263 -5.909 1.00 0.00 C ATOM 104 C TYR A 9 -10.282 0.839 -6.687 1.00 0.00 C ATOM 105 O TYR A 9 -10.410 0.945 -7.891 1.00 0.00 O ATOM 106 CB TYR A 9 -12.053 0.352 -4.965 1.00 0.00 C ATOM 107 CG TYR A 9 -12.583 -0.699 -4.015 1.00 0.00 C ATOM 108 CD1 TYR A 9 -13.278 -1.808 -4.512 1.00 0.00 C ATOM 109 CD2 TYR A 9 -12.373 -0.563 -2.638 1.00 0.00 C ATOM 110 CE1 TYR A 9 -13.765 -2.780 -3.630 1.00 0.00 C ATOM 111 CE2 TYR A 9 -12.859 -1.535 -1.757 1.00 0.00 C ATOM 112 CZ TYR A 9 -13.555 -2.643 -2.252 1.00 0.00 C ATOM 113 OH TYR A 9 -14.034 -3.601 -1.383 1.00 0.00 O ATOM 0 H TYR A 9 -10.152 -0.830 -4.031 1.00 0.00 H new ATOM 0 HA TYR A 9 -11.472 -0.928 -6.637 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -11.606 1.171 -4.401 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -12.873 0.775 -5.545 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -13.438 -1.914 -5.575 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -11.836 0.292 -2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -14.303 -3.635 -4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -12.697 -1.430 -0.694 1.00 0.00 H new ATOM 0 HH TYR A 9 -13.802 -3.354 -0.464 1.00 0.00 H new ATOM 123 N ASN A 10 -9.519 1.656 -6.003 1.00 0.00 N ATOM 124 CA ASN A 10 -8.776 2.754 -6.692 1.00 0.00 C ATOM 125 C ASN A 10 -7.301 2.374 -6.878 1.00 0.00 C ATOM 126 O ASN A 10 -6.664 2.800 -7.823 1.00 0.00 O ATOM 127 CB ASN A 10 -8.904 3.966 -5.764 1.00 0.00 C ATOM 128 CG ASN A 10 -9.796 5.024 -6.419 1.00 0.00 C ATOM 129 OD1 ASN A 10 -9.325 6.073 -6.811 1.00 0.00 O ATOM 130 ND2 ASN A 10 -11.075 4.793 -6.555 1.00 0.00 N ATOM 0 H ASN A 10 -9.379 1.609 -4.994 1.00 0.00 H new ATOM 0 HA ASN A 10 -9.176 2.955 -7.686 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -9.328 3.661 -4.807 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.919 4.384 -5.558 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -11.676 5.493 -6.990 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -11.472 3.913 -6.226 1.00 0.00 H new ATOM 137 N ASN A 11 -6.755 1.579 -5.980 1.00 0.00 N ATOM 138 CA ASN A 11 -5.317 1.166 -6.088 1.00 0.00 C ATOM 139 C ASN A 11 -4.412 2.406 -6.186 1.00 0.00 C ATOM 140 O ASN A 11 -3.572 2.510 -7.060 1.00 0.00 O ATOM 141 CB ASN A 11 -5.232 0.317 -7.363 1.00 0.00 C ATOM 142 CG ASN A 11 -4.167 -0.769 -7.187 1.00 0.00 C ATOM 143 OD1 ASN A 11 -4.420 -1.789 -6.575 1.00 0.00 O ATOM 144 ND2 ASN A 11 -2.979 -0.595 -7.701 1.00 0.00 N ATOM 0 H ASN A 11 -7.249 1.198 -5.173 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.983 0.606 -5.215 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.199 -0.139 -7.574 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.985 0.948 -8.216 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.264 -1.314 -7.589 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.766 0.260 -8.215 1.00 0.00 H new ATOM 151 N GLY A 12 -4.583 3.342 -5.286 1.00 0.00 N ATOM 152 CA GLY A 12 -3.746 4.576 -5.309 1.00 0.00 C ATOM 153 C GLY A 12 -3.632 5.130 -3.889 1.00 0.00 C ATOM 154 O GLY A 12 -4.446 5.924 -3.456 1.00 0.00 O ATOM 0 H GLY A 12 -5.270 3.302 -4.533 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.756 4.351 -5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.192 5.321 -5.968 1.00 0.00 H new ATOM 158 N CYS A 13 -2.630 4.710 -3.163 1.00 0.00 N ATOM 159 CA CYS A 13 -2.453 5.200 -1.761 1.00 0.00 C ATOM 160 C CYS A 13 -1.803 6.592 -1.757 1.00 0.00 C ATOM 161 O CYS A 13 -1.820 7.299 -2.748 1.00 0.00 O ATOM 162 CB CYS A 13 -1.536 4.171 -1.093 1.00 0.00 C ATOM 163 SG CYS A 13 -2.281 2.525 -1.212 1.00 0.00 S ATOM 0 H CYS A 13 -1.923 4.046 -3.480 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.403 5.298 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.558 4.174 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.378 4.435 -0.047 1.00 0.00 H new ATOM 168 N CYS A 14 -1.233 6.987 -0.646 1.00 0.00 N ATOM 169 CA CYS A 14 -0.579 8.331 -0.563 1.00 0.00 C ATOM 170 C CYS A 14 0.772 8.313 -1.290 1.00 0.00 C ATOM 171 O CYS A 14 1.238 7.276 -1.727 1.00 0.00 O ATOM 172 CB CYS A 14 -0.374 8.585 0.936 1.00 0.00 C ATOM 173 SG CYS A 14 -1.946 8.387 1.818 1.00 0.00 S ATOM 0 H CYS A 14 -1.192 6.435 0.211 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.182 9.109 -1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.366 7.890 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.017 9.590 1.093 1.00 0.00 H new ATOM 178 N SER A 15 1.406 9.454 -1.419 1.00 0.00 N ATOM 179 CA SER A 15 2.732 9.508 -2.113 1.00 0.00 C ATOM 180 C SER A 15 3.768 8.698 -1.324 1.00 0.00 C ATOM 181 O SER A 15 3.987 8.931 -0.149 1.00 0.00 O ATOM 182 CB SER A 15 3.114 10.991 -2.150 1.00 0.00 C ATOM 183 OG SER A 15 3.102 11.520 -0.829 1.00 0.00 O ATOM 0 H SER A 15 1.063 10.350 -1.074 1.00 0.00 H new ATOM 0 HA SER A 15 2.690 9.083 -3.116 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.103 11.111 -2.592 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.415 11.541 -2.779 1.00 0.00 H new ATOM 0 HG SER A 15 3.449 10.849 -0.205 1.00 0.00 H new ATOM 189 N GLY A 16 4.396 7.740 -1.959 1.00 0.00 N ATOM 190 CA GLY A 16 5.408 6.903 -1.248 1.00 0.00 C ATOM 191 C GLY A 16 4.770 5.577 -0.806 1.00 0.00 C ATOM 192 O GLY A 16 5.459 4.602 -0.576 1.00 0.00 O ATOM 0 H GLY A 16 4.251 7.502 -2.940 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.257 6.708 -1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.792 7.439 -0.380 1.00 0.00 H new ATOM 196 N TYR A 17 3.462 5.530 -0.686 1.00 0.00 N ATOM 197 CA TYR A 17 2.791 4.264 -0.262 1.00 0.00 C ATOM 198 C TYR A 17 2.378 3.449 -1.491 1.00 0.00 C ATOM 199 O TYR A 17 1.610 3.903 -2.320 1.00 0.00 O ATOM 200 CB TYR A 17 1.559 4.705 0.535 1.00 0.00 C ATOM 201 CG TYR A 17 1.951 4.930 1.976 1.00 0.00 C ATOM 202 CD1 TYR A 17 2.116 3.836 2.832 1.00 0.00 C ATOM 203 CD2 TYR A 17 2.157 6.230 2.453 1.00 0.00 C ATOM 204 CE1 TYR A 17 2.485 4.041 4.165 1.00 0.00 C ATOM 205 CE2 TYR A 17 2.525 6.435 3.788 1.00 0.00 C ATOM 206 CZ TYR A 17 2.690 5.340 4.644 1.00 0.00 C ATOM 207 OH TYR A 17 3.057 5.541 5.959 1.00 0.00 O ATOM 0 H TYR A 17 2.834 6.314 -0.864 1.00 0.00 H new ATOM 0 HA TYR A 17 3.448 3.630 0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.146 5.620 0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.780 3.945 0.472 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.958 2.833 2.463 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.032 7.074 1.791 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.612 3.196 4.826 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.682 7.438 4.157 1.00 0.00 H new ATOM 0 HH TYR A 17 3.603 6.352 6.026 1.00 0.00 H new ATOM 217 N VAL A 18 2.884 2.249 -1.610 1.00 0.00 N ATOM 218 CA VAL A 18 2.529 1.391 -2.781 1.00 0.00 C ATOM 219 C VAL A 18 1.465 0.365 -2.372 1.00 0.00 C ATOM 220 O VAL A 18 1.240 0.123 -1.201 1.00 0.00 O ATOM 221 CB VAL A 18 3.833 0.686 -3.182 1.00 0.00 C ATOM 222 CG1 VAL A 18 3.659 0.005 -4.542 1.00 0.00 C ATOM 223 CG2 VAL A 18 4.970 1.709 -3.279 1.00 0.00 C ATOM 0 H VAL A 18 3.530 1.824 -0.945 1.00 0.00 H new ATOM 0 HA VAL A 18 2.118 1.971 -3.607 1.00 0.00 H new ATOM 0 HB VAL A 18 4.075 -0.061 -2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.587 -0.493 -4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.857 -0.730 -4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.409 0.753 -5.294 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.892 1.202 -3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.721 2.459 -4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.106 2.194 -2.313 1.00 0.00 H new ATOM 233 N CYS A 19 0.814 -0.237 -3.332 1.00 0.00 N ATOM 234 CA CYS A 19 -0.236 -1.250 -3.012 1.00 0.00 C ATOM 235 C CYS A 19 0.383 -2.651 -2.952 1.00 0.00 C ATOM 236 O CYS A 19 0.761 -3.216 -3.962 1.00 0.00 O ATOM 237 CB CYS A 19 -1.249 -1.150 -4.157 1.00 0.00 C ATOM 238 SG CYS A 19 -2.645 -2.255 -3.831 1.00 0.00 S ATOM 0 H CYS A 19 0.964 -0.071 -4.327 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.704 -1.071 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.601 -0.123 -4.256 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.774 -1.417 -5.101 1.00 0.00 H new ATOM 243 N SER A 20 0.489 -3.212 -1.773 1.00 0.00 N ATOM 244 CA SER A 20 1.084 -4.578 -1.638 1.00 0.00 C ATOM 245 C SER A 20 0.177 -5.620 -2.311 1.00 0.00 C ATOM 246 O SER A 20 -1.032 -5.491 -2.316 1.00 0.00 O ATOM 247 CB SER A 20 1.193 -4.819 -0.125 1.00 0.00 C ATOM 248 OG SER A 20 0.674 -6.101 0.207 1.00 0.00 O ATOM 0 H SER A 20 0.189 -2.783 -0.898 1.00 0.00 H new ATOM 0 HA SER A 20 2.057 -4.661 -2.123 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.235 -4.748 0.188 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.645 -4.046 0.414 1.00 0.00 H new ATOM 0 HG SER A 20 0.992 -6.363 1.096 1.00 0.00 H new ATOM 254 N ARG A 21 0.757 -6.643 -2.883 1.00 0.00 N ATOM 255 CA ARG A 21 -0.063 -7.695 -3.564 1.00 0.00 C ATOM 256 C ARG A 21 -0.435 -8.820 -2.585 1.00 0.00 C ATOM 257 O ARG A 21 -1.460 -9.460 -2.733 1.00 0.00 O ATOM 258 CB ARG A 21 0.835 -8.237 -4.683 1.00 0.00 C ATOM 259 CG ARG A 21 0.147 -8.058 -6.042 1.00 0.00 C ATOM 260 CD ARG A 21 -1.145 -8.881 -6.087 1.00 0.00 C ATOM 261 NE ARG A 21 -0.705 -10.293 -6.274 1.00 0.00 N ATOM 262 CZ ARG A 21 -1.546 -11.182 -6.727 1.00 0.00 C ATOM 263 NH1 ARG A 21 -2.192 -11.954 -5.892 1.00 0.00 N ATOM 264 NH2 ARG A 21 -1.742 -11.297 -8.015 1.00 0.00 N ATOM 0 H ARG A 21 1.765 -6.798 -2.909 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.001 -7.292 -3.945 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.791 -7.714 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.048 -9.292 -4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.077 -7.005 -6.210 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.817 -8.373 -6.842 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.717 -8.766 -5.166 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.789 -8.558 -6.905 1.00 0.00 H new ATOM 0 HE ARG A 21 0.252 -10.564 -6.048 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.038 -11.861 -4.888 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.850 -12.649 -6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.238 -10.692 -8.664 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.399 -11.991 -8.371 1.00 0.00 H new ATOM 278 N THR A 22 0.391 -9.075 -1.598 1.00 0.00 N ATOM 279 CA THR A 22 0.086 -10.169 -0.622 1.00 0.00 C ATOM 280 C THR A 22 -0.963 -9.713 0.403 1.00 0.00 C ATOM 281 O THR A 22 -1.936 -10.403 0.647 1.00 0.00 O ATOM 282 CB THR A 22 1.421 -10.477 0.071 1.00 0.00 C ATOM 283 OG1 THR A 22 2.412 -10.769 -0.908 1.00 0.00 O ATOM 284 CG2 THR A 22 1.252 -11.683 0.999 1.00 0.00 C ATOM 0 H THR A 22 1.262 -8.573 -1.426 1.00 0.00 H new ATOM 0 HA THR A 22 -0.328 -11.047 -1.118 1.00 0.00 H new ATOM 0 HB THR A 22 1.731 -9.610 0.654 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.264 -10.964 -0.464 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.201 -11.900 1.490 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.496 -11.459 1.752 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.938 -12.549 0.416 1.00 0.00 H new ATOM 292 N TRP A 23 -0.773 -8.565 1.006 1.00 0.00 N ATOM 293 CA TRP A 23 -1.763 -8.074 2.022 1.00 0.00 C ATOM 294 C TRP A 23 -2.771 -7.106 1.380 1.00 0.00 C ATOM 295 O TRP A 23 -3.825 -6.853 1.933 1.00 0.00 O ATOM 296 CB TRP A 23 -0.956 -7.335 3.099 1.00 0.00 C ATOM 297 CG TRP A 23 0.388 -7.965 3.317 1.00 0.00 C ATOM 298 CD1 TRP A 23 1.571 -7.314 3.220 1.00 0.00 C ATOM 299 CD2 TRP A 23 0.706 -9.341 3.678 1.00 0.00 C ATOM 300 NE1 TRP A 23 2.594 -8.204 3.490 1.00 0.00 N ATOM 301 CE2 TRP A 23 2.112 -9.467 3.778 1.00 0.00 C ATOM 302 CE3 TRP A 23 -0.081 -10.481 3.923 1.00 0.00 C ATOM 303 CZ2 TRP A 23 2.716 -10.680 4.109 1.00 0.00 C ATOM 304 CZ3 TRP A 23 0.524 -11.704 4.257 1.00 0.00 C ATOM 305 CH2 TRP A 23 1.919 -11.803 4.350 1.00 0.00 C ATOM 0 H TRP A 23 0.021 -7.947 0.841 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.327 -8.908 2.440 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.826 -6.293 2.805 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.514 -7.335 4.035 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.695 -6.270 2.972 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.584 -7.958 3.478 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.157 -10.416 3.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.791 -10.751 4.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.089 -12.573 4.443 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.378 -12.746 4.608 1.00 0.00 H new ATOM 316 N LYS A 24 -2.450 -6.564 0.224 1.00 0.00 N ATOM 317 CA LYS A 24 -3.372 -5.608 -0.476 1.00 0.00 C ATOM 318 C LYS A 24 -3.590 -4.320 0.341 1.00 0.00 C ATOM 319 O LYS A 24 -4.635 -3.701 0.253 1.00 0.00 O ATOM 320 CB LYS A 24 -4.696 -6.364 -0.675 1.00 0.00 C ATOM 321 CG LYS A 24 -4.454 -7.625 -1.514 1.00 0.00 C ATOM 322 CD LYS A 24 -5.308 -7.568 -2.784 1.00 0.00 C ATOM 323 CE LYS A 24 -5.487 -8.982 -3.349 1.00 0.00 C ATOM 324 NZ LYS A 24 -6.232 -8.799 -4.628 1.00 0.00 N ATOM 0 H LYS A 24 -1.576 -6.747 -0.269 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.946 -5.287 -1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.119 -6.635 0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.422 -5.720 -1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.399 -7.703 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.705 -8.513 -0.934 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.280 -7.129 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.832 -6.927 -3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.524 -9.463 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.042 -9.616 -2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.391 -9.726 -5.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.148 -8.346 -4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.677 -8.198 -5.270 1.00 0.00 H new ATOM 338 N TRP A 25 -2.608 -3.888 1.106 1.00 0.00 N ATOM 339 CA TRP A 25 -2.773 -2.617 1.886 1.00 0.00 C ATOM 340 C TRP A 25 -1.671 -1.618 1.488 1.00 0.00 C ATOM 341 O TRP A 25 -0.672 -1.989 0.899 1.00 0.00 O ATOM 342 CB TRP A 25 -2.731 -3.020 3.387 1.00 0.00 C ATOM 343 CG TRP A 25 -1.349 -2.936 3.987 1.00 0.00 C ATOM 344 CD1 TRP A 25 -0.556 -1.841 3.993 1.00 0.00 C ATOM 345 CD2 TRP A 25 -0.615 -3.962 4.720 1.00 0.00 C ATOM 346 NE1 TRP A 25 0.630 -2.144 4.633 1.00 0.00 N ATOM 347 CE2 TRP A 25 0.639 -3.435 5.105 1.00 0.00 C ATOM 348 CE3 TRP A 25 -0.905 -5.288 5.070 1.00 0.00 C ATOM 349 CZ2 TRP A 25 1.570 -4.195 5.812 1.00 0.00 C ATOM 350 CZ3 TRP A 25 0.028 -6.057 5.785 1.00 0.00 C ATOM 351 CH2 TRP A 25 1.264 -5.512 6.153 1.00 0.00 C ATOM 0 H TRP A 25 -1.709 -4.357 1.222 1.00 0.00 H new ATOM 0 HA TRP A 25 -3.716 -2.111 1.679 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -3.404 -2.373 3.949 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.105 -4.038 3.494 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -0.809 -0.882 3.566 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.405 -1.490 4.742 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.853 -5.722 4.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.521 -3.767 6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.210 -7.076 6.053 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.978 -6.110 6.699 1.00 0.00 H new ATOM 362 N CYS A 26 -1.858 -0.353 1.787 1.00 0.00 N ATOM 363 CA CYS A 26 -0.832 0.676 1.412 1.00 0.00 C ATOM 364 C CYS A 26 0.422 0.539 2.281 1.00 0.00 C ATOM 365 O CYS A 26 0.435 0.923 3.436 1.00 0.00 O ATOM 366 CB CYS A 26 -1.501 2.027 1.663 1.00 0.00 C ATOM 367 SG CYS A 26 -2.990 2.171 0.644 1.00 0.00 S ATOM 0 H CYS A 26 -2.676 0.012 2.274 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.512 0.561 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.760 2.125 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.809 2.835 1.428 1.00 0.00 H new ATOM 372 N VAL A 27 1.476 0.000 1.728 1.00 0.00 N ATOM 373 CA VAL A 27 2.743 -0.165 2.511 1.00 0.00 C ATOM 374 C VAL A 27 3.781 0.859 2.036 1.00 0.00 C ATOM 375 O VAL A 27 3.674 1.404 0.954 1.00 0.00 O ATOM 376 CB VAL A 27 3.246 -1.596 2.237 1.00 0.00 C ATOM 377 CG1 VAL A 27 3.992 -2.115 3.469 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.076 -2.542 1.930 1.00 0.00 C ATOM 0 H VAL A 27 1.517 -0.335 0.765 1.00 0.00 H new ATOM 0 HA VAL A 27 2.577 -0.006 3.576 1.00 0.00 H new ATOM 0 HB VAL A 27 3.910 -1.567 1.373 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.349 -3.127 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.841 -1.465 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.318 -2.123 4.326 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.459 -3.545 1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.396 -2.568 2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.541 -2.186 1.050 1.00 0.00 H new ATOM 388 N LEU A 28 4.787 1.120 2.835 1.00 0.00 N ATOM 389 CA LEU A 28 5.838 2.106 2.425 1.00 0.00 C ATOM 390 C LEU A 28 6.630 1.571 1.221 1.00 0.00 C ATOM 391 O LEU A 28 6.801 0.376 1.063 1.00 0.00 O ATOM 392 CB LEU A 28 6.749 2.256 3.649 1.00 0.00 C ATOM 393 CG LEU A 28 6.610 3.668 4.226 1.00 0.00 C ATOM 394 CD1 LEU A 28 7.218 3.712 5.630 1.00 0.00 C ATOM 395 CD2 LEU A 28 7.341 4.666 3.321 1.00 0.00 C ATOM 0 H LEU A 28 4.926 0.694 3.751 1.00 0.00 H new ATOM 0 HA LEU A 28 5.409 3.061 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.484 1.516 4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.785 2.068 3.368 1.00 0.00 H new ATOM 0 HG LEU A 28 5.554 3.933 4.281 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.118 4.718 6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.696 3.005 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.273 3.445 5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.242 5.671 3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.397 4.400 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.905 4.638 2.322 1.00 0.00 H new ATOM 407 N ALA A 29 7.109 2.449 0.372 1.00 0.00 N ATOM 408 CA ALA A 29 7.886 1.995 -0.826 1.00 0.00 C ATOM 409 C ALA A 29 9.360 1.775 -0.460 1.00 0.00 C ATOM 410 O ALA A 29 10.239 2.481 -0.922 1.00 0.00 O ATOM 411 CB ALA A 29 7.744 3.123 -1.853 1.00 0.00 C ATOM 0 H ALA A 29 6.996 3.459 0.456 1.00 0.00 H new ATOM 0 HA ALA A 29 7.516 1.046 -1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.289 2.860 -2.760 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.690 3.267 -2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.152 4.045 -1.439 1.00 0.00 H new ATOM 417 N GLY A 30 9.637 0.795 0.365 1.00 0.00 N ATOM 418 CA GLY A 30 11.049 0.515 0.762 1.00 0.00 C ATOM 419 C GLY A 30 11.686 -0.425 -0.267 1.00 0.00 C ATOM 420 O GLY A 30 12.429 0.014 -1.125 1.00 0.00 O ATOM 0 H GLY A 30 8.942 0.175 0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.614 1.445 0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.077 0.062 1.753 1.00 0.00 H new