USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -167:sc=8.43e-05 (180deg=-0.000325) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 87:sc= 0.227 USER MOD Single : A 13 GLN : amide:sc=-0.00714 X(o=-0.0071,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 18 SER OG : rot -130:sc= -1.29 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -3.33! C(o=-3.3!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.279 2.709 4.446 1.00 0.00 N ATOM 2 CA CYS A 1 2.263 3.438 3.707 1.00 0.00 C ATOM 3 C CYS A 1 1.089 3.712 4.649 1.00 0.00 C ATOM 4 O CYS A 1 0.588 4.833 4.712 1.00 0.00 O ATOM 5 CB CYS A 1 1.825 2.683 2.451 1.00 0.00 C ATOM 6 SG CYS A 1 3.195 2.104 1.386 1.00 0.00 S ATOM 0 H3 CYS A 1 4.166 2.704 3.903 1.00 0.00 H new ATOM 0 HA CYS A 1 2.674 4.384 3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.228 1.822 2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.175 3.331 1.863 1.00 0.00 H new ATOM 11 N GLY A 2 0.683 2.668 5.356 1.00 0.00 N ATOM 12 CA GLY A 2 -0.424 2.781 6.291 1.00 0.00 C ATOM 13 C GLY A 2 -1.760 2.518 5.594 1.00 0.00 C ATOM 14 O GLY A 2 -2.661 1.918 6.176 1.00 0.00 O ATOM 0 H GLY A 2 1.101 1.739 5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.289 2.071 7.107 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.431 3.777 6.733 1.00 0.00 H new ATOM 18 N GLU A 3 -1.846 2.983 4.356 1.00 0.00 N ATOM 19 CA GLU A 3 -3.057 2.805 3.572 1.00 0.00 C ATOM 20 C GLU A 3 -3.233 1.334 3.191 1.00 0.00 C ATOM 21 O GLU A 3 -2.318 0.530 3.370 1.00 0.00 O ATOM 22 CB GLU A 3 -3.040 3.695 2.328 1.00 0.00 C ATOM 23 CG GLU A 3 -1.916 3.285 1.375 1.00 0.00 C ATOM 24 CD GLU A 3 -1.717 4.331 0.277 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.430 5.358 0.335 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.857 4.083 -0.595 1.00 0.00 O ATOM 0 H GLU A 3 -1.097 3.483 3.877 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.908 3.105 4.183 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.999 3.627 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.909 4.736 2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.989 3.159 1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.150 2.320 0.925 1.00 0.00 H new ATOM 33 N THR A 4 -4.413 1.026 2.675 1.00 0.00 N ATOM 34 CA THR A 4 -4.721 -0.334 2.269 1.00 0.00 C ATOM 35 C THR A 4 -5.331 -0.347 0.866 1.00 0.00 C ATOM 36 O THR A 4 -5.979 0.616 0.459 1.00 0.00 O ATOM 37 CB THR A 4 -5.630 -0.952 3.331 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.492 0.115 3.714 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.876 -1.300 4.616 1.00 0.00 C ATOM 0 H THR A 4 -5.168 1.696 2.529 1.00 0.00 H new ATOM 0 HA THR A 4 -3.817 -0.940 2.203 1.00 0.00 H new ATOM 0 HB THR A 4 -6.098 -1.851 2.929 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.117 -0.200 4.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.568 -1.736 5.337 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.086 -2.017 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.436 -0.395 5.036 1.00 0.00 H new ATOM 47 N CYS A 5 -5.101 -1.447 0.165 1.00 0.00 N ATOM 48 CA CYS A 5 -5.621 -1.597 -1.184 1.00 0.00 C ATOM 49 C CYS A 5 -6.624 -2.752 -1.187 1.00 0.00 C ATOM 50 O CYS A 5 -6.637 -3.566 -2.109 1.00 0.00 O ATOM 51 CB CYS A 5 -4.498 -1.815 -2.201 1.00 0.00 C ATOM 52 SG CYS A 5 -3.833 -3.519 -2.257 1.00 0.00 S ATOM 0 H CYS A 5 -4.562 -2.243 0.505 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.125 -0.679 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.868 -1.552 -3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.682 -1.129 -1.973 1.00 0.00 H new ATOM 57 N THR A 6 -7.442 -2.785 -0.145 1.00 0.00 N ATOM 58 CA THR A 6 -8.447 -3.827 -0.015 1.00 0.00 C ATOM 59 C THR A 6 -9.180 -4.029 -1.343 1.00 0.00 C ATOM 60 O THR A 6 -9.689 -5.116 -1.615 1.00 0.00 O ATOM 61 CB THR A 6 -9.376 -3.445 1.139 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.780 -4.054 2.281 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.748 -4.116 1.033 1.00 0.00 C ATOM 0 H THR A 6 -7.429 -2.107 0.617 1.00 0.00 H new ATOM 0 HA THR A 6 -7.992 -4.789 0.219 1.00 0.00 H new ATOM 0 HB THR A 6 -9.502 -2.362 1.160 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.318 -3.855 3.076 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.368 -3.811 1.876 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.229 -3.816 0.102 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.625 -5.199 1.045 1.00 0.00 H new ATOM 71 N LEU A 7 -9.208 -2.967 -2.134 1.00 0.00 N ATOM 72 CA LEU A 7 -9.869 -3.015 -3.427 1.00 0.00 C ATOM 73 C LEU A 7 -8.856 -3.425 -4.498 1.00 0.00 C ATOM 74 O LEU A 7 -9.216 -4.067 -5.484 1.00 0.00 O ATOM 75 CB LEU A 7 -10.570 -1.687 -3.720 1.00 0.00 C ATOM 76 CG LEU A 7 -11.092 -0.920 -2.503 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.785 0.376 -2.926 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.003 -1.805 -1.649 1.00 0.00 C ATOM 0 H LEU A 7 -8.784 -2.068 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.655 -3.770 -3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.875 -1.043 -4.259 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.408 -1.882 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.240 -0.640 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.146 0.901 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.077 1.010 -3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.627 0.142 -3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.361 -1.237 -0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.853 -2.135 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.444 -2.674 -1.302 1.00 0.00 H new ATOM 90 N GLY A 8 -7.650 -2.993 -4.302 1.00 0.00 N ATOM 91 CA GLY A 8 -6.560 -3.346 -5.195 1.00 0.00 C ATOM 92 C GLY A 8 -5.858 -2.094 -5.725 1.00 0.00 C ATOM 93 O GLY A 8 -5.145 -2.154 -6.725 1.00 0.00 O ATOM 0 H GLY A 8 -7.381 -2.388 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.842 -3.974 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.944 -3.933 -6.029 1.00 0.00 H new ATOM 97 N THR A 9 -6.082 -0.989 -5.029 1.00 0.00 N ATOM 98 CA THR A 9 -5.480 0.275 -5.416 1.00 0.00 C ATOM 99 C THR A 9 -4.921 0.997 -4.190 1.00 0.00 C ATOM 100 O THR A 9 -5.307 0.701 -3.060 1.00 0.00 O ATOM 101 CB THR A 9 -6.533 1.088 -6.172 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.714 0.373 -7.392 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.009 2.456 -6.616 1.00 0.00 C ATOM 0 H THR A 9 -6.673 -0.943 -4.199 1.00 0.00 H new ATOM 0 HA THR A 9 -4.629 0.121 -6.079 1.00 0.00 H new ATOM 0 HB THR A 9 -7.410 1.223 -5.539 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.383 0.831 -7.943 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.795 2.992 -7.148 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.706 3.031 -5.741 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.152 2.321 -7.276 1.00 0.00 H new ATOM 111 N CYS A 10 -4.018 1.931 -4.453 1.00 0.00 N ATOM 112 CA CYS A 10 -3.401 2.698 -3.384 1.00 0.00 C ATOM 113 C CYS A 10 -3.695 4.180 -3.625 1.00 0.00 C ATOM 114 O CYS A 10 -3.984 4.585 -4.749 1.00 0.00 O ATOM 115 CB CYS A 10 -1.899 2.423 -3.284 1.00 0.00 C ATOM 116 SG CYS A 10 -1.464 0.743 -2.702 1.00 0.00 S ATOM 0 H CYS A 10 -3.699 2.174 -5.391 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.823 2.396 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.449 2.581 -4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.454 3.153 -2.608 1.00 0.00 H new ATOM 121 N TYR A 11 -3.611 4.949 -2.549 1.00 0.00 N ATOM 122 CA TYR A 11 -3.864 6.378 -2.629 1.00 0.00 C ATOM 123 C TYR A 11 -2.554 7.168 -2.621 1.00 0.00 C ATOM 124 O TYR A 11 -2.500 8.293 -3.117 1.00 0.00 O ATOM 125 CB TYR A 11 -4.668 6.735 -1.378 1.00 0.00 C ATOM 126 CG TYR A 11 -6.164 6.431 -1.492 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.601 5.412 -2.313 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.075 7.177 -0.773 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.007 5.127 -2.420 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.483 6.892 -0.879 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.879 5.880 -1.699 1.00 0.00 C ATOM 132 OH TYR A 11 -10.209 5.611 -1.800 1.00 0.00 O ATOM 0 H TYR A 11 -3.371 4.610 -1.617 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.393 6.623 -3.550 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.260 6.188 -0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.538 7.796 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.887 4.828 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.732 7.975 -0.131 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.362 4.332 -3.059 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.207 7.467 -0.321 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.712 6.228 -1.228 1.00 0.00 H new ATOM 142 N THR A 12 -1.529 6.549 -2.054 1.00 0.00 N ATOM 143 CA THR A 12 -0.223 7.180 -1.974 1.00 0.00 C ATOM 144 C THR A 12 0.697 6.642 -3.072 1.00 0.00 C ATOM 145 O THR A 12 1.021 5.455 -3.089 1.00 0.00 O ATOM 146 CB THR A 12 0.323 6.961 -0.562 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.547 7.724 0.269 1.00 0.00 O ATOM 148 CG2 THR A 12 1.695 7.607 -0.358 1.00 0.00 C ATOM 0 H THR A 12 -1.577 5.616 -1.645 1.00 0.00 H new ATOM 0 HA THR A 12 -0.291 8.254 -2.148 1.00 0.00 H new ATOM 0 HB THR A 12 0.392 5.892 -0.361 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.322 7.179 0.519 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.037 7.422 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.407 7.179 -1.063 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.620 8.681 -0.526 1.00 0.00 H new ATOM 156 N GLN A 13 1.091 7.540 -3.962 1.00 0.00 N ATOM 157 CA GLN A 13 1.967 7.171 -5.061 1.00 0.00 C ATOM 158 C GLN A 13 3.300 6.645 -4.523 1.00 0.00 C ATOM 159 O GLN A 13 3.741 7.048 -3.448 1.00 0.00 O ATOM 160 CB GLN A 13 2.185 8.352 -6.009 1.00 0.00 C ATOM 161 CG GLN A 13 2.602 7.869 -7.400 1.00 0.00 C ATOM 162 CD GLN A 13 2.087 8.815 -8.486 1.00 0.00 C ATOM 163 OE1 GLN A 13 2.829 9.577 -9.085 1.00 0.00 O ATOM 164 NE2 GLN A 13 0.779 8.724 -8.707 1.00 0.00 N ATOM 0 H GLN A 13 0.820 8.523 -3.945 1.00 0.00 H new ATOM 0 HA GLN A 13 1.488 6.375 -5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.269 8.937 -6.083 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.953 9.011 -5.604 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.689 7.803 -7.455 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.213 6.866 -7.572 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.216 8.065 -8.170 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.339 9.313 -9.414 1.00 0.00 H new ATOM 173 N GLY A 14 3.903 5.754 -5.296 1.00 0.00 N ATOM 174 CA GLY A 14 5.176 5.170 -4.912 1.00 0.00 C ATOM 175 C GLY A 14 4.968 3.910 -4.070 1.00 0.00 C ATOM 176 O GLY A 14 5.889 3.111 -3.903 1.00 0.00 O ATOM 0 H GLY A 14 3.533 5.422 -6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.752 4.925 -5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.759 5.898 -4.347 1.00 0.00 H new ATOM 180 N CYS A 15 3.754 3.770 -3.561 1.00 0.00 N ATOM 181 CA CYS A 15 3.413 2.621 -2.739 1.00 0.00 C ATOM 182 C CYS A 15 2.682 1.603 -3.618 1.00 0.00 C ATOM 183 O CYS A 15 1.745 1.954 -4.332 1.00 0.00 O ATOM 184 CB CYS A 15 2.582 3.023 -1.519 1.00 0.00 C ATOM 185 SG CYS A 15 3.560 3.449 -0.032 1.00 0.00 S ATOM 0 H CYS A 15 2.993 4.434 -3.702 1.00 0.00 H new ATOM 0 HA CYS A 15 4.323 2.171 -2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.961 3.878 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.907 2.204 -1.271 1.00 0.00 H new ATOM 190 N THR A 16 3.138 0.362 -3.534 1.00 0.00 N ATOM 191 CA THR A 16 2.538 -0.710 -4.311 1.00 0.00 C ATOM 192 C THR A 16 1.398 -1.363 -3.529 1.00 0.00 C ATOM 193 O THR A 16 1.465 -1.476 -2.306 1.00 0.00 O ATOM 194 CB THR A 16 3.647 -1.688 -4.701 1.00 0.00 C ATOM 195 OG1 THR A 16 4.540 -1.662 -3.591 1.00 0.00 O ATOM 196 CG2 THR A 16 4.494 -1.180 -5.871 1.00 0.00 C ATOM 0 H THR A 16 3.916 0.075 -2.940 1.00 0.00 H new ATOM 0 HA THR A 16 2.084 -0.329 -5.226 1.00 0.00 H new ATOM 0 HB THR A 16 3.205 -2.649 -4.963 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.289 -2.271 -3.760 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.266 -1.913 -6.106 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.857 -1.031 -6.743 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.962 -0.235 -5.598 1.00 0.00 H new ATOM 204 N CYS A 17 0.378 -1.777 -4.266 1.00 0.00 N ATOM 205 CA CYS A 17 -0.776 -2.417 -3.656 1.00 0.00 C ATOM 206 C CYS A 17 -0.396 -3.856 -3.302 1.00 0.00 C ATOM 207 O CYS A 17 -0.562 -4.764 -4.114 1.00 0.00 O ATOM 208 CB CYS A 17 -2.003 -2.360 -4.570 1.00 0.00 C ATOM 209 SG CYS A 17 -3.278 -3.625 -4.221 1.00 0.00 S ATOM 0 H CYS A 17 0.326 -1.682 -5.280 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.054 -1.882 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.457 -1.373 -4.484 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.674 -2.471 -5.603 1.00 0.00 H new ATOM 214 N SER A 18 0.110 -4.018 -2.087 1.00 0.00 N ATOM 215 CA SER A 18 0.401 -5.343 -1.569 1.00 0.00 C ATOM 216 C SER A 18 -0.767 -5.840 -0.716 1.00 0.00 C ATOM 217 O SER A 18 -0.638 -5.982 0.499 1.00 0.00 O ATOM 218 CB SER A 18 1.694 -5.343 -0.750 1.00 0.00 C ATOM 219 OG SER A 18 2.661 -4.442 -1.281 1.00 0.00 O ATOM 0 H SER A 18 0.325 -3.253 -1.448 1.00 0.00 H new ATOM 0 HA SER A 18 0.538 -6.018 -2.414 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.470 -5.069 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.110 -6.350 -0.729 1.00 0.00 H new ATOM 0 HG SER A 18 3.520 -4.904 -1.377 1.00 0.00 H new ATOM 225 N TRP A 19 -1.884 -6.089 -1.385 1.00 0.00 N ATOM 226 CA TRP A 19 -3.109 -6.448 -0.690 1.00 0.00 C ATOM 227 C TRP A 19 -2.731 -7.278 0.537 1.00 0.00 C ATOM 228 O TRP A 19 -1.776 -8.053 0.498 1.00 0.00 O ATOM 229 CB TRP A 19 -4.078 -7.172 -1.626 1.00 0.00 C ATOM 230 CG TRP A 19 -5.523 -7.204 -1.123 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.561 -6.472 -1.549 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.050 -8.044 -0.074 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.714 -6.777 -0.855 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.393 -7.763 0.070 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.412 -9.008 0.725 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.213 -8.404 1.006 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.245 -9.640 1.656 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.600 -9.369 1.814 1.00 0.00 C ATOM 0 H TRP A 19 -1.966 -6.049 -2.401 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.639 -5.556 -0.356 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.055 -6.687 -2.602 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.732 -8.195 -1.770 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.503 -5.736 -2.337 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.633 -6.356 -0.995 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.362 -9.243 0.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.262 -8.167 1.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.805 -10.390 2.296 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.177 -9.901 2.557 1.00 0.00 H new ATOM 249 N PRO A 20 -3.520 -7.084 1.629 1.00 0.00 N ATOM 250 CA PRO A 20 -4.507 -6.018 1.658 1.00 0.00 C ATOM 251 C PRO A 20 -3.839 -4.657 1.855 1.00 0.00 C ATOM 252 O PRO A 20 -4.456 -3.618 1.622 1.00 0.00 O ATOM 253 CB PRO A 20 -5.450 -6.387 2.790 1.00 0.00 C ATOM 254 CG PRO A 20 -4.698 -7.390 3.650 1.00 0.00 C ATOM 255 CD PRO A 20 -3.493 -7.870 2.858 1.00 0.00 C ATOM 0 HA PRO A 20 -5.052 -5.923 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.728 -5.507 3.370 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.373 -6.819 2.404 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.381 -6.929 4.586 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.343 -8.229 3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.567 -7.710 3.410 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.558 -8.937 2.647 1.00 0.00 H new ATOM 263 N ILE A 21 -2.585 -4.704 2.284 1.00 0.00 N ATOM 264 CA ILE A 21 -1.891 -3.499 2.702 1.00 0.00 C ATOM 265 C ILE A 21 -1.102 -2.933 1.519 1.00 0.00 C ATOM 266 O ILE A 21 -0.839 -3.642 0.548 1.00 0.00 O ATOM 267 CB ILE A 21 -1.031 -3.778 3.937 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.902 -4.152 5.138 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.111 -2.594 4.242 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.351 -2.903 5.900 1.00 0.00 C ATOM 0 H ILE A 21 -2.033 -5.559 2.351 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.605 -2.733 3.005 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.393 -4.635 3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.775 -4.709 4.799 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.344 -4.809 5.806 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.489 -2.817 5.124 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.546 -2.415 3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.713 -1.704 4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.969 -3.197 6.749 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.476 -2.361 6.259 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.929 -2.260 5.236 1.00 0.00 H new ATOM 282 N CYS A 22 -0.748 -1.662 1.638 1.00 0.00 N ATOM 283 CA CYS A 22 0.115 -1.031 0.655 1.00 0.00 C ATOM 284 C CYS A 22 1.529 -0.955 1.235 1.00 0.00 C ATOM 285 O CYS A 22 1.719 -0.501 2.362 1.00 0.00 O ATOM 286 CB CYS A 22 -0.408 0.348 0.246 1.00 0.00 C ATOM 287 SG CYS A 22 -1.860 0.317 -0.868 1.00 0.00 S ATOM 0 H CYS A 22 -1.043 -1.052 2.400 1.00 0.00 H new ATOM 0 HA CYS A 22 0.129 -1.628 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.670 0.904 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.397 0.896 -0.244 1.00 0.00 H new ATOM 292 N LYS A 23 2.487 -1.408 0.437 1.00 0.00 N ATOM 293 CA LYS A 23 3.876 -1.397 0.857 1.00 0.00 C ATOM 294 C LYS A 23 4.677 -0.477 -0.068 1.00 0.00 C ATOM 295 O LYS A 23 4.228 -0.150 -1.165 1.00 0.00 O ATOM 296 CB LYS A 23 4.426 -2.823 0.930 1.00 0.00 C ATOM 297 CG LYS A 23 4.230 -3.414 2.329 1.00 0.00 C ATOM 298 CD LYS A 23 2.958 -4.262 2.393 1.00 0.00 C ATOM 299 CE LYS A 23 2.877 -5.029 3.714 1.00 0.00 C ATOM 300 NZ LYS A 23 3.293 -6.437 3.522 1.00 0.00 N ATOM 0 H LYS A 23 2.327 -1.784 -0.497 1.00 0.00 H new ATOM 0 HA LYS A 23 3.965 -0.993 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.923 -3.449 0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.486 -2.821 0.677 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.093 -4.026 2.593 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.172 -2.610 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.083 -3.621 2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.942 -4.964 1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.516 -4.553 4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.858 -4.994 4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.232 -6.944 4.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.667 -6.893 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.273 -6.465 3.175 1.00 0.00 H new ATOM 313 N ARG A 24 5.850 -0.087 0.409 1.00 0.00 N ATOM 314 CA ARG A 24 6.717 0.789 -0.361 1.00 0.00 C ATOM 315 C ARG A 24 8.124 0.195 -0.453 1.00 0.00 C ATOM 316 O ARG A 24 8.973 0.466 0.393 1.00 0.00 O ATOM 317 CB ARG A 24 6.799 2.179 0.271 1.00 0.00 C ATOM 318 CG ARG A 24 7.190 3.232 -0.767 1.00 0.00 C ATOM 319 CD ARG A 24 7.467 4.582 -0.102 1.00 0.00 C ATOM 320 NE ARG A 24 6.473 5.582 -0.552 1.00 0.00 N ATOM 321 CZ ARG A 24 6.363 6.815 -0.040 1.00 0.00 C ATOM 322 NH1 ARG A 24 7.186 7.209 0.942 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.431 7.655 -0.511 1.00 0.00 N ATOM 0 H ARG A 24 6.220 -0.361 1.319 1.00 0.00 H new ATOM 0 HA ARG A 24 6.291 0.882 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.837 2.439 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.530 2.172 1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.076 2.901 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.390 3.341 -1.499 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.425 4.478 0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.473 4.920 -0.351 1.00 0.00 H new ATOM 0 HE ARG A 24 5.831 5.316 -1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.896 6.570 1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.102 8.148 1.332 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.806 7.355 -1.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.347 8.594 -0.121 1.00 0.00 H new ATOM 337 N ASN A 25 8.327 -0.606 -1.490 1.00 0.00 N ATOM 338 CA ASN A 25 9.616 -1.240 -1.705 1.00 0.00 C ATOM 339 C ASN A 25 9.777 -2.401 -0.722 1.00 0.00 C ATOM 340 O ASN A 25 10.898 -2.793 -0.397 1.00 0.00 O ATOM 341 CB ASN A 25 10.762 -0.254 -1.463 1.00 0.00 C ATOM 342 CG ASN A 25 10.395 1.145 -1.959 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.823 2.154 -1.422 1.00 0.00 O ATOM 344 ND2 ASN A 25 9.580 1.151 -3.010 1.00 0.00 N ATOM 0 H ASN A 25 7.620 -0.830 -2.190 1.00 0.00 H new ATOM 0 HA ASN A 25 9.653 -1.590 -2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.996 -0.217 -0.399 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.660 -0.601 -1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.276 2.037 -3.415 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.259 0.270 -3.411 1.00 0.00 H new ATOM 351 N GLY A 26 8.643 -2.920 -0.278 1.00 0.00 N ATOM 352 CA GLY A 26 8.643 -4.030 0.661 1.00 0.00 C ATOM 353 C GLY A 26 8.656 -3.526 2.106 1.00 0.00 C ATOM 354 O GLY A 26 9.253 -4.152 2.980 1.00 0.00 O ATOM 0 H GLY A 26 7.716 -2.593 -0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.762 -4.650 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.514 -4.661 0.484 1.00 0.00 H new ATOM 358 N LEU A 27 7.992 -2.399 2.311 1.00 0.00 N ATOM 359 CA LEU A 27 7.919 -1.803 3.635 1.00 0.00 C ATOM 360 C LEU A 27 6.524 -1.212 3.848 1.00 0.00 C ATOM 361 O LEU A 27 6.091 -0.348 3.089 1.00 0.00 O ATOM 362 CB LEU A 27 9.052 -0.794 3.831 1.00 0.00 C ATOM 363 CG LEU A 27 10.464 -1.305 3.540 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.436 -0.142 3.328 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.941 -2.256 4.640 1.00 0.00 C ATOM 0 H LEU A 27 7.499 -1.882 1.583 1.00 0.00 H new ATOM 0 HA LEU A 27 8.063 -2.562 4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.860 0.067 3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.021 -0.439 4.861 1.00 0.00 H new ATOM 0 HG LEU A 27 10.435 -1.875 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.432 -0.533 3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.102 0.462 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.466 0.475 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.947 -2.605 4.408 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.949 -1.732 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.266 -3.110 4.701 1.00 0.00 H new ATOM 377 N PRO A 28 5.844 -1.714 4.913 1.00 0.00 N ATOM 378 CA PRO A 28 4.508 -1.245 5.236 1.00 0.00 C ATOM 379 C PRO A 28 4.554 0.143 5.876 1.00 0.00 C ATOM 380 O PRO A 28 4.005 0.351 6.958 1.00 0.00 O ATOM 381 CB PRO A 28 3.930 -2.305 6.159 1.00 0.00 C ATOM 382 CG PRO A 28 5.120 -3.089 6.689 1.00 0.00 C ATOM 383 CD PRO A 28 6.328 -2.738 5.835 1.00 0.00 C ATOM 0 HA PRO A 28 3.882 -1.121 4.353 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.368 -1.849 6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.241 -2.957 5.622 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.306 -2.840 7.734 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.921 -4.160 6.647 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.150 -2.365 6.446 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.701 -3.610 5.298 1.00 0.00 H new ATOM 391 N VAL A 29 5.212 1.060 5.181 1.00 0.00 N ATOM 392 CA VAL A 29 5.337 2.423 5.668 1.00 0.00 C ATOM 393 C VAL A 29 4.358 3.322 4.911 1.00 0.00 C ATOM 394 O VAL A 29 4.594 4.521 4.768 1.00 0.00 O ATOM 395 CB VAL A 29 6.790 2.889 5.551 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.221 2.978 4.086 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.995 4.226 6.266 1.00 0.00 C ATOM 0 H VAL A 29 5.664 0.885 4.284 1.00 0.00 H new ATOM 0 HA VAL A 29 5.077 2.477 6.725 1.00 0.00 H new ATOM 0 HB VAL A 29 7.421 2.147 6.040 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.257 3.311 4.031 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.130 1.997 3.620 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.583 3.689 3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.036 4.535 6.168 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.349 4.981 5.818 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.747 4.116 7.322 1.00 0.00 H new TER 407 VAL A 29