USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 193 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 6 MET CE :methyl -112:sc= -0.0226 (180deg=-0.205) USER MOD Single : A 12 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.0591) USER MOD Single : A 13 SER OG : rot -50:sc= 0.0186 USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00628 USER MOD Single : A 17 CYS SG : rot 35:sc= 1.18 USER MOD Single : A 18 SER OG : rot 44:sc= 0.528 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -149:sc= 0.655 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 0.217 (180deg=0.0505) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -2.129 6.601 3.948 1.00 0.00 N ATOM 21 CA GLY A 3 -2.543 5.291 4.533 1.00 0.00 C ATOM 22 C GLY A 3 -1.345 4.336 4.571 1.00 0.00 C ATOM 23 O GLY A 3 -0.566 4.266 3.639 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.933 5.439 5.540 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.348 4.856 3.940 1.00 0.00 H new ATOM 27 N GLY A 4 -1.201 3.596 5.643 1.00 0.00 N ATOM 28 CA GLY A 4 -0.062 2.635 5.753 1.00 0.00 C ATOM 29 C GLY A 4 -0.513 1.393 6.530 1.00 0.00 C ATOM 30 O GLY A 4 -1.382 1.467 7.378 1.00 0.00 O ATOM 0 H GLY A 4 -1.826 3.617 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.284 2.350 4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.779 3.108 6.260 1.00 0.00 H new ATOM 34 N LEU A 5 0.075 0.253 6.241 1.00 0.00 N ATOM 35 CA LEU A 5 -0.302 -1.017 6.950 1.00 0.00 C ATOM 36 C LEU A 5 -1.798 -1.322 6.765 1.00 0.00 C ATOM 37 O LEU A 5 -2.635 -0.868 7.525 1.00 0.00 O ATOM 38 CB LEU A 5 0.034 -0.780 8.431 1.00 0.00 C ATOM 39 CG LEU A 5 1.145 -1.740 8.875 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.700 -3.189 8.651 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.416 -1.465 8.066 1.00 0.00 C ATOM 0 H LEU A 5 0.806 0.147 5.538 1.00 0.00 H new ATOM 0 HA LEU A 5 0.238 -1.876 6.552 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.352 0.252 8.580 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.855 -0.931 9.043 1.00 0.00 H new ATOM 0 HG LEU A 5 1.348 -1.586 9.935 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.493 -3.866 8.968 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.200 -3.387 9.232 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.490 -3.346 7.593 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.204 -2.148 8.383 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.212 -1.614 7.006 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.738 -0.437 8.233 1.00 0.00 H new ATOM 53 N MET A 6 -2.131 -2.089 5.750 1.00 0.00 N ATOM 54 CA MET A 6 -3.565 -2.442 5.480 1.00 0.00 C ATOM 55 C MET A 6 -4.394 -1.171 5.244 1.00 0.00 C ATOM 56 O MET A 6 -5.535 -1.075 5.653 1.00 0.00 O ATOM 57 CB MET A 6 -4.049 -3.199 6.723 1.00 0.00 C ATOM 58 CG MET A 6 -4.171 -4.687 6.396 1.00 0.00 C ATOM 59 SD MET A 6 -3.854 -5.662 7.888 1.00 0.00 S ATOM 60 CE MET A 6 -2.048 -5.547 7.856 1.00 0.00 C ATOM 0 H MET A 6 -1.463 -2.489 5.091 1.00 0.00 H new ATOM 0 HA MET A 6 -3.672 -3.052 4.583 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.350 -3.053 7.547 1.00 0.00 H new ATOM 0 HB3 MET A 6 -5.012 -2.807 7.049 1.00 0.00 H new ATOM 0 HG2 MET A 6 -5.167 -4.905 6.011 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.461 -4.958 5.614 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.625 -6.529 7.643 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.742 -4.844 7.081 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.688 -5.199 8.824 1.00 0.00 H new ATOM 70 N ALA A 7 -3.823 -0.199 4.577 1.00 0.00 N ATOM 71 CA ALA A 7 -4.569 1.066 4.302 1.00 0.00 C ATOM 72 C ALA A 7 -5.318 0.954 2.970 1.00 0.00 C ATOM 73 O ALA A 7 -4.713 0.889 1.919 1.00 0.00 O ATOM 74 CB ALA A 7 -3.497 2.153 4.225 1.00 0.00 C ATOM 0 H ALA A 7 -2.871 -0.228 4.211 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.312 1.284 5.070 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.968 3.115 4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.960 2.202 5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.797 1.918 3.423 1.00 0.00 H new ATOM 80 N GLY A 8 -6.629 0.926 3.013 1.00 0.00 N ATOM 81 CA GLY A 8 -7.434 0.812 1.756 1.00 0.00 C ATOM 82 C GLY A 8 -6.977 1.861 0.736 1.00 0.00 C ATOM 83 O GLY A 8 -7.237 3.039 0.887 1.00 0.00 O ATOM 0 H GLY A 8 -7.179 0.978 3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.324 -0.187 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.492 0.949 1.980 1.00 0.00 H new ATOM 87 N CYS A 9 -6.301 1.433 -0.301 1.00 0.00 N ATOM 88 CA CYS A 9 -5.820 2.392 -1.345 1.00 0.00 C ATOM 89 C CYS A 9 -6.605 2.199 -2.648 1.00 0.00 C ATOM 90 O CYS A 9 -6.997 3.154 -3.289 1.00 0.00 O ATOM 91 CB CYS A 9 -4.330 2.075 -1.547 1.00 0.00 C ATOM 92 SG CYS A 9 -4.077 0.289 -1.727 1.00 0.00 S ATOM 0 H CYS A 9 -6.060 0.456 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.965 3.429 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.959 2.591 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.755 2.446 -0.698 1.00 0.00 H new ATOM 97 N ASP A 10 -6.845 0.966 -3.028 1.00 0.00 N ATOM 98 CA ASP A 10 -7.620 0.669 -4.279 1.00 0.00 C ATOM 99 C ASP A 10 -6.989 1.362 -5.496 1.00 0.00 C ATOM 100 O ASP A 10 -7.524 2.320 -6.024 1.00 0.00 O ATOM 101 CB ASP A 10 -9.036 1.210 -4.024 1.00 0.00 C ATOM 102 CG ASP A 10 -9.552 0.724 -2.664 1.00 0.00 C ATOM 103 OD1 ASP A 10 -9.991 -0.411 -2.589 1.00 0.00 O ATOM 104 OD2 ASP A 10 -9.500 1.497 -1.722 1.00 0.00 O ATOM 0 H ASP A 10 -6.533 0.140 -2.518 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.626 -0.398 -4.500 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.027 2.300 -4.049 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.708 0.878 -4.816 1.00 0.00 H new ATOM 109 N GLY A 11 -5.858 0.879 -5.950 1.00 0.00 N ATOM 110 CA GLY A 11 -5.199 1.501 -7.131 1.00 0.00 C ATOM 111 C GLY A 11 -3.712 1.698 -6.844 1.00 0.00 C ATOM 112 O GLY A 11 -3.338 2.303 -5.857 1.00 0.00 O ATOM 0 H GLY A 11 -5.366 0.080 -5.550 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.329 0.867 -8.008 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.666 2.459 -7.358 1.00 0.00 H new ATOM 116 N LYS A 12 -2.860 1.202 -7.710 1.00 0.00 N ATOM 117 CA LYS A 12 -1.388 1.375 -7.500 1.00 0.00 C ATOM 118 C LYS A 12 -0.996 2.857 -7.638 1.00 0.00 C ATOM 119 O LYS A 12 0.104 3.248 -7.295 1.00 0.00 O ATOM 120 CB LYS A 12 -0.717 0.531 -8.592 1.00 0.00 C ATOM 121 CG LYS A 12 -1.058 1.091 -9.979 1.00 0.00 C ATOM 122 CD LYS A 12 -1.660 -0.018 -10.847 1.00 0.00 C ATOM 123 CE LYS A 12 -2.332 0.598 -12.079 1.00 0.00 C ATOM 124 NZ LYS A 12 -3.690 1.008 -11.619 1.00 0.00 N ATOM 0 H LYS A 12 -3.120 0.686 -8.551 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.079 1.060 -6.503 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.363 0.529 -8.448 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.050 -0.504 -8.518 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.763 1.917 -9.886 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.161 1.490 -10.452 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.881 -0.715 -11.156 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.388 -0.589 -10.271 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.767 1.453 -12.450 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.393 -0.122 -12.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.979 1.874 -12.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.370 0.248 -11.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.670 1.188 -10.595 1.00 0.00 H new ATOM 138 N SER A 13 -1.895 3.684 -8.127 1.00 0.00 N ATOM 139 CA SER A 13 -1.583 5.138 -8.278 1.00 0.00 C ATOM 140 C SER A 13 -2.062 5.924 -7.045 1.00 0.00 C ATOM 141 O SER A 13 -2.126 7.139 -7.066 1.00 0.00 O ATOM 142 CB SER A 13 -2.349 5.579 -9.528 1.00 0.00 C ATOM 143 OG SER A 13 -1.759 6.764 -10.047 1.00 0.00 O ATOM 0 H SER A 13 -2.831 3.411 -8.427 1.00 0.00 H new ATOM 0 HA SER A 13 -0.512 5.320 -8.368 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.328 4.789 -10.279 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.396 5.758 -9.283 1.00 0.00 H new ATOM 0 HG SER A 13 -1.648 7.417 -9.325 1.00 0.00 H new ATOM 149 N THR A 14 -2.390 5.243 -5.968 1.00 0.00 N ATOM 150 CA THR A 14 -2.854 5.954 -4.735 1.00 0.00 C ATOM 151 C THR A 14 -1.667 6.647 -4.044 1.00 0.00 C ATOM 152 O THR A 14 -0.564 6.665 -4.559 1.00 0.00 O ATOM 153 CB THR A 14 -3.445 4.856 -3.834 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.101 5.458 -2.725 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.328 3.938 -3.329 1.00 0.00 C ATOM 0 H THR A 14 -2.355 4.226 -5.893 1.00 0.00 H new ATOM 0 HA THR A 14 -3.587 6.730 -4.957 1.00 0.00 H new ATOM 0 HB THR A 14 -4.160 4.267 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.480 4.760 -2.151 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.754 3.163 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.826 3.474 -4.178 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.607 4.522 -2.757 1.00 0.00 H new ATOM 163 N PHE A 15 -1.886 7.209 -2.881 1.00 0.00 N ATOM 164 CA PHE A 15 -0.773 7.891 -2.156 1.00 0.00 C ATOM 165 C PHE A 15 -0.708 7.394 -0.708 1.00 0.00 C ATOM 166 O PHE A 15 -1.426 7.866 0.156 1.00 0.00 O ATOM 167 CB PHE A 15 -1.110 9.385 -2.209 1.00 0.00 C ATOM 168 CG PHE A 15 0.047 10.144 -2.822 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.335 10.015 -2.285 1.00 0.00 C ATOM 170 CD2 PHE A 15 -0.169 10.976 -3.927 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.404 10.718 -2.853 1.00 0.00 C ATOM 172 CE2 PHE A 15 0.901 11.679 -4.495 1.00 0.00 C ATOM 173 CZ PHE A 15 2.187 11.550 -3.958 1.00 0.00 C ATOM 0 H PHE A 15 -2.787 7.224 -2.404 1.00 0.00 H new ATOM 0 HA PHE A 15 0.200 7.687 -2.604 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.014 9.544 -2.796 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.312 9.759 -1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.503 9.373 -1.433 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.161 11.076 -4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.396 10.619 -2.439 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.734 12.321 -5.347 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.012 12.092 -4.396 1.00 0.00 H new ATOM 183 N CYS A 16 0.149 6.441 -0.438 1.00 0.00 N ATOM 184 CA CYS A 16 0.270 5.904 0.952 1.00 0.00 C ATOM 185 C CYS A 16 1.078 6.876 1.828 1.00 0.00 C ATOM 186 O CYS A 16 1.353 7.995 1.434 1.00 0.00 O ATOM 187 CB CYS A 16 0.997 4.565 0.799 1.00 0.00 C ATOM 188 SG CYS A 16 -0.045 3.422 -0.144 1.00 0.00 S ATOM 0 H CYS A 16 0.771 6.011 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.699 5.781 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.949 4.711 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.221 4.146 1.780 1.00 0.00 H new ATOM 193 N CYS A 17 1.453 6.461 3.015 1.00 0.00 N ATOM 194 CA CYS A 17 2.232 7.366 3.914 1.00 0.00 C ATOM 195 C CYS A 17 3.712 7.389 3.494 1.00 0.00 C ATOM 196 O CYS A 17 4.097 8.149 2.626 1.00 0.00 O ATOM 197 CB CYS A 17 2.056 6.788 5.323 1.00 0.00 C ATOM 198 SG CYS A 17 0.336 6.991 5.857 1.00 0.00 S ATOM 0 H CYS A 17 1.253 5.537 3.398 1.00 0.00 H new ATOM 0 HA CYS A 17 1.884 8.398 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.327 5.732 5.330 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.725 7.293 6.020 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.455 6.852 4.835 1.00 0.00 H new ATOM 203 N SER A 18 4.544 6.571 4.096 1.00 0.00 N ATOM 204 CA SER A 18 5.991 6.561 3.721 1.00 0.00 C ATOM 205 C SER A 18 6.557 5.137 3.794 1.00 0.00 C ATOM 206 O SER A 18 6.669 4.556 4.857 1.00 0.00 O ATOM 207 CB SER A 18 6.679 7.468 4.745 1.00 0.00 C ATOM 208 OG SER A 18 6.334 7.052 6.061 1.00 0.00 O ATOM 0 H SER A 18 4.282 5.912 4.829 1.00 0.00 H new ATOM 0 HA SER A 18 6.149 6.908 2.700 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.760 7.428 4.612 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.377 8.504 4.589 1.00 0.00 H new ATOM 0 HG SER A 18 6.390 6.075 6.121 1.00 0.00 H new ATOM 214 N GLY A 19 6.921 4.578 2.667 1.00 0.00 N ATOM 215 CA GLY A 19 7.490 3.197 2.658 1.00 0.00 C ATOM 216 C GLY A 19 6.364 2.157 2.613 1.00 0.00 C ATOM 217 O GLY A 19 6.457 1.111 3.227 1.00 0.00 O ATOM 0 H GLY A 19 6.848 5.020 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.144 3.072 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.101 3.043 3.547 1.00 0.00 H new ATOM 221 N TYR A 20 5.306 2.430 1.884 1.00 0.00 N ATOM 222 CA TYR A 20 4.179 1.448 1.793 1.00 0.00 C ATOM 223 C TYR A 20 3.771 1.250 0.328 1.00 0.00 C ATOM 224 O TYR A 20 3.870 2.154 -0.481 1.00 0.00 O ATOM 225 CB TYR A 20 3.027 2.063 2.594 1.00 0.00 C ATOM 226 CG TYR A 20 3.409 2.156 4.054 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.576 0.990 4.813 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.597 3.408 4.648 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.929 1.078 6.163 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.952 3.496 5.999 1.00 0.00 C ATOM 231 CZ TYR A 20 4.117 2.331 6.756 1.00 0.00 C ATOM 232 OH TYR A 20 4.464 2.419 8.090 1.00 0.00 O ATOM 0 H TYR A 20 5.175 3.289 1.350 1.00 0.00 H new ATOM 0 HA TYR A 20 4.459 0.470 2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.791 3.054 2.207 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.129 1.455 2.482 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.432 0.023 4.355 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.468 4.307 4.064 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.056 0.179 6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.099 4.463 6.457 1.00 0.00 H new ATOM 0 HH TYR A 20 4.557 3.361 8.342 1.00 0.00 H new ATOM 242 N ASN A 21 3.316 0.070 -0.016 1.00 0.00 N ATOM 243 CA ASN A 21 2.903 -0.199 -1.427 1.00 0.00 C ATOM 244 C ASN A 21 1.455 -0.699 -1.476 1.00 0.00 C ATOM 245 O ASN A 21 1.090 -1.638 -0.792 1.00 0.00 O ATOM 246 CB ASN A 21 3.866 -1.286 -1.918 1.00 0.00 C ATOM 247 CG ASN A 21 3.353 -1.880 -3.234 1.00 0.00 C ATOM 248 OD1 ASN A 21 2.965 -3.030 -3.283 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.329 -1.138 -4.309 1.00 0.00 N ATOM 0 H ASN A 21 3.213 -0.720 0.622 1.00 0.00 H new ATOM 0 HA ASN A 21 2.945 0.697 -2.047 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.861 -0.865 -2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.958 -2.070 -1.166 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.985 -1.525 -5.188 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.654 -0.172 -4.269 1.00 0.00 H new ATOM 256 N CYS A 22 0.633 -0.081 -2.290 1.00 0.00 N ATOM 257 CA CYS A 22 -0.792 -0.520 -2.399 1.00 0.00 C ATOM 258 C CYS A 22 -0.867 -1.890 -3.083 1.00 0.00 C ATOM 259 O CYS A 22 -0.421 -2.059 -4.204 1.00 0.00 O ATOM 260 CB CYS A 22 -1.477 0.549 -3.254 1.00 0.00 C ATOM 261 SG CYS A 22 -3.204 0.087 -3.536 1.00 0.00 S ATOM 0 H CYS A 22 0.889 0.708 -2.883 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.270 -0.623 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.426 1.516 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.958 0.654 -4.207 1.00 0.00 H new ATOM 266 N SER A 23 -1.425 -2.867 -2.414 1.00 0.00 N ATOM 267 CA SER A 23 -1.532 -4.231 -3.017 1.00 0.00 C ATOM 268 C SER A 23 -2.658 -4.263 -4.058 1.00 0.00 C ATOM 269 O SER A 23 -3.766 -3.840 -3.783 1.00 0.00 O ATOM 270 CB SER A 23 -1.852 -5.165 -1.847 1.00 0.00 C ATOM 271 OG SER A 23 -0.796 -5.109 -0.897 1.00 0.00 O ATOM 0 H SER A 23 -1.812 -2.779 -1.474 1.00 0.00 H new ATOM 0 HA SER A 23 -0.617 -4.526 -3.530 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.792 -4.872 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.979 -6.186 -2.206 1.00 0.00 H new ATOM 0 HG SER A 23 -0.717 -5.975 -0.445 1.00 0.00 H new ATOM 277 N PRO A 24 -2.335 -4.763 -5.229 1.00 0.00 N ATOM 278 CA PRO A 24 -3.334 -4.850 -6.328 1.00 0.00 C ATOM 279 C PRO A 24 -4.370 -5.950 -6.049 1.00 0.00 C ATOM 280 O PRO A 24 -5.474 -5.912 -6.556 1.00 0.00 O ATOM 281 CB PRO A 24 -2.489 -5.197 -7.553 1.00 0.00 C ATOM 282 CG PRO A 24 -1.270 -5.866 -7.006 1.00 0.00 C ATOM 283 CD PRO A 24 -1.025 -5.289 -5.636 1.00 0.00 C ATOM 0 HA PRO A 24 -3.906 -3.930 -6.451 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.030 -5.856 -8.232 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.228 -4.302 -8.118 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.415 -6.945 -6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.412 -5.694 -7.656 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.667 -6.049 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.271 -4.503 -5.664 1.00 0.00 H new ATOM 291 N THR A 25 -4.020 -6.930 -5.252 1.00 0.00 N ATOM 292 CA THR A 25 -4.982 -8.033 -4.942 1.00 0.00 C ATOM 293 C THR A 25 -5.659 -7.790 -3.588 1.00 0.00 C ATOM 294 O THR A 25 -6.823 -8.092 -3.406 1.00 0.00 O ATOM 295 CB THR A 25 -4.128 -9.306 -4.898 1.00 0.00 C ATOM 296 OG1 THR A 25 -3.343 -9.398 -6.082 1.00 0.00 O ATOM 297 CG2 THR A 25 -5.036 -10.535 -4.792 1.00 0.00 C ATOM 0 H THR A 25 -3.108 -7.014 -4.802 1.00 0.00 H new ATOM 0 HA THR A 25 -5.779 -8.102 -5.682 1.00 0.00 H new ATOM 0 HB THR A 25 -3.471 -9.265 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.797 -10.211 -6.050 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.425 -11.437 -4.761 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.632 -10.469 -3.882 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.698 -10.574 -5.657 1.00 0.00 H new ATOM 305 N TRP A 26 -4.937 -7.250 -2.639 1.00 0.00 N ATOM 306 CA TRP A 26 -5.532 -6.991 -1.289 1.00 0.00 C ATOM 307 C TRP A 26 -6.264 -5.640 -1.261 1.00 0.00 C ATOM 308 O TRP A 26 -7.089 -5.398 -0.400 1.00 0.00 O ATOM 309 CB TRP A 26 -4.346 -6.973 -0.324 1.00 0.00 C ATOM 310 CG TRP A 26 -3.636 -8.293 -0.345 1.00 0.00 C ATOM 311 CD1 TRP A 26 -4.163 -9.461 -0.785 1.00 0.00 C ATOM 312 CD2 TRP A 26 -2.279 -8.597 0.088 1.00 0.00 C ATOM 313 NE1 TRP A 26 -3.214 -10.457 -0.654 1.00 0.00 N ATOM 314 CE2 TRP A 26 -2.036 -9.974 -0.118 1.00 0.00 C ATOM 315 CE3 TRP A 26 -1.245 -7.816 0.633 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.811 -10.557 0.204 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -0.011 -8.399 0.960 1.00 0.00 C ATOM 318 CH2 TRP A 26 0.205 -9.767 0.746 1.00 0.00 C ATOM 0 H TRP A 26 -3.960 -6.976 -2.739 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.268 -7.750 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.655 -6.177 -0.601 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.694 -6.756 0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -5.162 -9.592 -1.175 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.365 -11.430 -0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.401 -6.761 0.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.649 -11.611 0.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 0.776 -7.790 1.379 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.157 -10.210 1.000 1.00 0.00 H new ATOM 329 N LYS A 27 -5.965 -4.764 -2.198 1.00 0.00 N ATOM 330 CA LYS A 27 -6.634 -3.421 -2.260 1.00 0.00 C ATOM 331 C LYS A 27 -6.185 -2.491 -1.115 1.00 0.00 C ATOM 332 O LYS A 27 -6.739 -1.421 -0.944 1.00 0.00 O ATOM 333 CB LYS A 27 -8.142 -3.699 -2.180 1.00 0.00 C ATOM 334 CG LYS A 27 -8.840 -3.093 -3.400 1.00 0.00 C ATOM 335 CD LYS A 27 -8.797 -4.086 -4.564 1.00 0.00 C ATOM 336 CE LYS A 27 -8.669 -3.321 -5.886 1.00 0.00 C ATOM 337 NZ LYS A 27 -7.369 -3.765 -6.469 1.00 0.00 N ATOM 0 H LYS A 27 -5.276 -4.927 -2.932 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.364 -2.902 -3.179 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.323 -4.773 -2.141 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.553 -3.273 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.874 -2.849 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.351 -2.162 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.955 -4.768 -4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.701 -4.695 -4.570 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.499 -3.549 -6.555 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.679 -2.244 -5.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.341 -3.521 -7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.587 -3.289 -5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.272 -4.795 -6.358 1.00 0.00 H new ATOM 351 N TRP A 28 -5.182 -2.861 -0.347 1.00 0.00 N ATOM 352 CA TRP A 28 -4.717 -1.950 0.749 1.00 0.00 C ATOM 353 C TRP A 28 -3.192 -1.773 0.691 1.00 0.00 C ATOM 354 O TRP A 28 -2.490 -2.550 0.071 1.00 0.00 O ATOM 355 CB TRP A 28 -5.180 -2.579 2.079 1.00 0.00 C ATOM 356 CG TRP A 28 -4.560 -3.925 2.314 1.00 0.00 C ATOM 357 CD1 TRP A 28 -3.232 -4.184 2.360 1.00 0.00 C ATOM 358 CD2 TRP A 28 -5.228 -5.194 2.571 1.00 0.00 C ATOM 359 NE1 TRP A 28 -3.047 -5.532 2.612 1.00 0.00 N ATOM 360 CE2 TRP A 28 -4.246 -6.195 2.751 1.00 0.00 C ATOM 361 CE3 TRP A 28 -6.581 -5.571 2.658 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -4.591 -7.522 3.009 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -6.932 -6.906 2.918 1.00 0.00 C ATOM 364 CH2 TRP A 28 -5.938 -7.879 3.093 1.00 0.00 C ATOM 0 H TRP A 28 -4.673 -3.741 -0.431 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.141 -0.951 0.645 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.923 -1.913 2.903 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.266 -2.676 2.075 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.445 -3.457 2.222 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.134 -5.980 2.686 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.354 -4.829 2.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.821 -8.268 3.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.973 -7.184 2.983 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.214 -8.904 3.293 1.00 0.00 H new ATOM 375 N CYS A 29 -2.683 -0.738 1.315 1.00 0.00 N ATOM 376 CA CYS A 29 -1.209 -0.479 1.281 1.00 0.00 C ATOM 377 C CYS A 29 -0.499 -1.186 2.438 1.00 0.00 C ATOM 378 O CYS A 29 -0.920 -1.114 3.575 1.00 0.00 O ATOM 379 CB CYS A 29 -1.072 1.041 1.421 1.00 0.00 C ATOM 380 SG CYS A 29 0.431 1.596 0.576 1.00 0.00 S ATOM 0 H CYS A 29 -3.227 -0.059 1.848 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.755 -0.855 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.945 1.536 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.032 1.317 2.475 1.00 0.00 H new ATOM 385 N VAL A 30 0.590 -1.851 2.148 1.00 0.00 N ATOM 386 CA VAL A 30 1.362 -2.559 3.216 1.00 0.00 C ATOM 387 C VAL A 30 2.824 -2.101 3.180 1.00 0.00 C ATOM 388 O VAL A 30 3.190 -1.250 2.395 1.00 0.00 O ATOM 389 CB VAL A 30 1.255 -4.058 2.891 1.00 0.00 C ATOM 390 CG1 VAL A 30 -0.184 -4.529 3.097 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.670 -4.313 1.437 1.00 0.00 C ATOM 0 H VAL A 30 0.981 -1.935 1.210 1.00 0.00 H new ATOM 0 HA VAL A 30 0.975 -2.346 4.213 1.00 0.00 H new ATOM 0 HB VAL A 30 1.919 -4.610 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.256 -5.592 2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.476 -4.363 4.134 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.848 -3.969 2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.591 -5.378 1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.015 -3.755 0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.700 -3.988 1.290 1.00 0.00 H new ATOM 401 N TYR A 31 3.662 -2.656 4.018 1.00 0.00 N ATOM 402 CA TYR A 31 5.101 -2.242 4.019 1.00 0.00 C ATOM 403 C TYR A 31 5.747 -2.569 2.668 1.00 0.00 C ATOM 404 O TYR A 31 5.549 -3.637 2.118 1.00 0.00 O ATOM 405 CB TYR A 31 5.759 -3.048 5.142 1.00 0.00 C ATOM 406 CG TYR A 31 6.336 -2.101 6.167 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.544 -1.441 5.910 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.661 -1.882 7.372 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.075 -0.560 6.859 1.00 0.00 C ATOM 410 CE2 TYR A 31 6.191 -1.002 8.321 1.00 0.00 C ATOM 411 CZ TYR A 31 7.398 -0.341 8.065 1.00 0.00 C ATOM 412 OH TYR A 31 7.920 0.529 9.001 1.00 0.00 O ATOM 0 H TYR A 31 3.416 -3.374 4.699 1.00 0.00 H new ATOM 0 HA TYR A 31 5.217 -1.170 4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.026 -3.706 5.610 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.545 -3.684 4.735 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.066 -1.612 4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.730 -2.393 7.570 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.006 -0.050 6.661 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.669 -0.832 9.251 1.00 0.00 H new ATOM 0 HH TYR A 31 7.326 0.567 9.779 1.00 0.00 H new ATOM 422 N ALA A 32 6.515 -1.653 2.129 1.00 0.00 N ATOM 423 CA ALA A 32 7.175 -1.899 0.809 1.00 0.00 C ATOM 424 C ALA A 32 8.699 -1.943 0.967 1.00 0.00 C ATOM 425 O ALA A 32 9.224 -1.805 2.057 1.00 0.00 O ATOM 426 CB ALA A 32 6.761 -0.715 -0.067 1.00 0.00 C ATOM 0 H ALA A 32 6.713 -0.744 2.547 1.00 0.00 H new ATOM 0 HA ALA A 32 6.878 -2.854 0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.206 -0.821 -1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.675 -0.692 -0.158 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.106 0.213 0.389 1.00 0.00 H new