USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ -158:sc= 1.96 (180deg=1.03) USER MOD Single : A 6 GLN : amide:sc= 0.515 K(o=0.51,f=-2.7!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.962 USER MOD Single : A 22 THR OG1 : rot -46:sc= 0.707 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -178:sc= -1.31! USER MOD Single : A 32 SER OG : rot -44:sc= 1.24 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0791 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.138 -1.586 -4.999 1.00 0.00 N ATOM 11 CA CYS A 2 7.950 -2.274 -4.509 1.00 0.00 C ATOM 12 C CYS A 2 6.697 -1.437 -4.772 1.00 0.00 C ATOM 13 O CYS A 2 5.672 -1.595 -4.107 1.00 0.00 O ATOM 14 CB CYS A 2 8.111 -2.551 -3.011 1.00 0.00 C ATOM 15 SG CYS A 2 6.948 -3.773 -2.326 1.00 0.00 S ATOM 0 HA CYS A 2 7.836 -3.220 -5.039 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.128 -2.897 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.991 -1.613 -2.468 1.00 0.00 H new ATOM 20 N GLU A 3 6.781 -0.557 -5.762 1.00 0.00 N ATOM 21 CA GLU A 3 5.669 0.316 -6.113 1.00 0.00 C ATOM 22 C GLU A 3 4.626 -0.446 -6.917 1.00 0.00 C ATOM 23 O GLU A 3 4.872 -1.565 -7.380 1.00 0.00 O ATOM 24 CB GLU A 3 6.151 1.525 -6.928 1.00 0.00 C ATOM 25 CG GLU A 3 7.429 2.171 -6.407 1.00 0.00 C ATOM 26 CD GLU A 3 8.678 1.434 -6.851 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.560 0.468 -7.632 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.784 1.794 -6.403 1.00 0.00 O ATOM 0 H GLU A 3 7.613 -0.429 -6.339 1.00 0.00 H new ATOM 0 HA GLU A 3 5.224 0.671 -5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.312 1.211 -7.959 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.360 2.275 -6.943 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.478 3.203 -6.754 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.398 2.202 -5.318 1.00 0.00 H new ATOM 35 N GLY A 4 3.457 0.158 -7.075 1.00 0.00 N ATOM 36 CA GLY A 4 2.396 -0.466 -7.837 1.00 0.00 C ATOM 37 C GLY A 4 1.765 -1.635 -7.110 1.00 0.00 C ATOM 38 O GLY A 4 1.382 -2.626 -7.733 1.00 0.00 O ATOM 0 H GLY A 4 3.224 1.072 -6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.629 0.276 -8.059 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.793 -0.809 -8.792 1.00 0.00 H new ATOM 42 N LYS A 5 1.702 -1.541 -5.791 1.00 0.00 N ATOM 43 CA LYS A 5 1.093 -2.580 -4.973 1.00 0.00 C ATOM 44 C LYS A 5 0.107 -1.934 -4.021 1.00 0.00 C ATOM 45 O LYS A 5 0.102 -0.714 -3.867 1.00 0.00 O ATOM 46 CB LYS A 5 2.148 -3.362 -4.183 1.00 0.00 C ATOM 47 CG LYS A 5 3.328 -3.832 -5.020 1.00 0.00 C ATOM 48 CD LYS A 5 2.943 -4.989 -5.927 1.00 0.00 C ATOM 49 CE LYS A 5 3.930 -5.152 -7.071 1.00 0.00 C ATOM 50 NZ LYS A 5 3.893 -3.991 -8.000 1.00 0.00 N ATOM 0 H LYS A 5 2.068 -0.750 -5.260 1.00 0.00 H new ATOM 0 HA LYS A 5 0.581 -3.287 -5.626 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.518 -2.735 -3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.674 -4.229 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.700 -3.004 -5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.142 -4.139 -4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.903 -5.910 -5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.944 -4.821 -6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.937 -5.265 -6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.702 -6.065 -7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.270 -4.276 -8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.911 -3.666 -8.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.472 -3.218 -7.613 1.00 0.00 H new ATOM 64 N GLN A 6 -0.711 -2.739 -3.380 1.00 0.00 N ATOM 65 CA GLN A 6 -1.704 -2.220 -2.455 1.00 0.00 C ATOM 66 C GLN A 6 -1.507 -2.807 -1.066 1.00 0.00 C ATOM 67 O GLN A 6 -1.257 -4.004 -0.914 1.00 0.00 O ATOM 68 CB GLN A 6 -3.114 -2.534 -2.959 1.00 0.00 C ATOM 69 CG GLN A 6 -4.164 -1.543 -2.485 1.00 0.00 C ATOM 70 CD GLN A 6 -5.389 -2.222 -1.910 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.319 -2.566 -2.635 1.00 0.00 O ATOM 72 NE2 GLN A 6 -5.404 -2.407 -0.598 1.00 0.00 N ATOM 0 H GLN A 6 -0.711 -3.754 -3.479 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.580 -1.139 -2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.106 -2.549 -4.049 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.395 -3.534 -2.628 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.727 -0.890 -1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.463 -0.909 -3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.611 -2.107 -0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.209 -2.850 -0.155 1.00 0.00 H new ATOM 81 N CYS A 7 -1.598 -1.962 -0.057 1.00 0.00 N ATOM 82 CA CYS A 7 -1.458 -2.403 1.315 1.00 0.00 C ATOM 83 C CYS A 7 -2.781 -2.227 2.041 1.00 0.00 C ATOM 84 O CYS A 7 -3.691 -1.568 1.532 1.00 0.00 O ATOM 85 CB CYS A 7 -0.336 -1.651 2.037 1.00 0.00 C ATOM 86 SG CYS A 7 -0.332 0.150 1.773 1.00 0.00 S ATOM 0 H CYS A 7 -1.769 -0.962 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.186 -3.459 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.416 -1.847 3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.622 -2.054 1.709 1.00 0.00 H new ATOM 91 N GLY A 8 -2.885 -2.811 3.222 1.00 0.00 N ATOM 92 CA GLY A 8 -4.117 -2.733 3.976 1.00 0.00 C ATOM 93 C GLY A 8 -4.989 -3.933 3.688 1.00 0.00 C ATOM 94 O GLY A 8 -5.507 -4.070 2.578 1.00 0.00 O ATOM 0 H GLY A 8 -2.138 -3.339 3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.896 -2.684 5.042 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.651 -1.818 3.719 1.00 0.00 H new ATOM 98 N LEU A 9 -5.127 -4.810 4.683 1.00 0.00 N ATOM 99 CA LEU A 9 -5.912 -6.040 4.554 1.00 0.00 C ATOM 100 C LEU A 9 -5.212 -7.013 3.604 1.00 0.00 C ATOM 101 O LEU A 9 -4.492 -7.909 4.041 1.00 0.00 O ATOM 102 CB LEU A 9 -7.343 -5.750 4.073 1.00 0.00 C ATOM 103 CG LEU A 9 -8.164 -4.832 4.982 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.462 -4.430 4.297 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.451 -5.514 6.310 1.00 0.00 C ATOM 0 H LEU A 9 -4.698 -4.689 5.601 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.985 -6.497 5.541 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.291 -5.301 3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.872 -6.697 3.967 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.583 -3.931 5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.034 -3.777 4.956 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.236 -3.902 3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.047 -5.322 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.035 -4.846 6.943 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.013 -6.431 6.134 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.511 -5.754 6.806 1.00 0.00 H new ATOM 117 N PHE A 10 -5.393 -6.807 2.308 1.00 0.00 N ATOM 118 CA PHE A 10 -4.777 -7.659 1.301 1.00 0.00 C ATOM 119 C PHE A 10 -3.526 -6.989 0.741 1.00 0.00 C ATOM 120 O PHE A 10 -3.547 -6.396 -0.336 1.00 0.00 O ATOM 121 CB PHE A 10 -5.769 -7.982 0.174 1.00 0.00 C ATOM 122 CG PHE A 10 -6.883 -6.980 0.022 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.696 -5.818 -0.711 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.119 -7.203 0.609 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.717 -4.900 -0.853 1.00 0.00 C ATOM 126 CE2 PHE A 10 -9.144 -6.287 0.471 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.943 -5.134 -0.261 1.00 0.00 C ATOM 0 H PHE A 10 -5.965 -6.053 1.927 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.490 -8.598 1.773 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.223 -8.046 -0.767 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.203 -8.965 0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.740 -5.629 -1.176 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.283 -8.104 1.181 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.557 -3.999 -1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.101 -6.473 0.935 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.743 -4.416 -0.371 1.00 0.00 H new ATOM 137 N ARG A 11 -2.439 -7.081 1.495 1.00 0.00 N ATOM 138 CA ARG A 11 -1.174 -6.481 1.090 1.00 0.00 C ATOM 139 C ARG A 11 -0.527 -7.273 -0.045 1.00 0.00 C ATOM 140 O ARG A 11 -0.275 -8.469 0.082 1.00 0.00 O ATOM 141 CB ARG A 11 -0.214 -6.388 2.283 1.00 0.00 C ATOM 142 CG ARG A 11 -0.031 -7.700 3.033 1.00 0.00 C ATOM 143 CD ARG A 11 1.408 -7.887 3.495 1.00 0.00 C ATOM 144 NE ARG A 11 1.804 -6.892 4.496 1.00 0.00 N ATOM 145 CZ ARG A 11 2.811 -6.031 4.330 1.00 0.00 C ATOM 146 NH1 ARG A 11 3.504 -6.031 3.200 1.00 0.00 N ATOM 147 NH2 ARG A 11 3.124 -5.171 5.294 1.00 0.00 N ATOM 0 H ARG A 11 -2.407 -7.566 2.392 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.384 -5.474 0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.758 -6.045 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.585 -5.633 2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.696 -7.722 3.896 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.317 -8.531 2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.526 -8.887 3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.075 -7.820 2.635 1.00 0.00 H new ATOM 0 HE ARG A 11 1.280 -6.855 5.370 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.268 -6.689 2.457 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.273 -5.373 3.073 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.594 -5.167 6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.894 -4.515 5.162 1.00 0.00 H new ATOM 161 N SER A 12 -0.263 -6.595 -1.152 1.00 0.00 N ATOM 162 CA SER A 12 0.358 -7.225 -2.308 1.00 0.00 C ATOM 163 C SER A 12 1.840 -6.867 -2.390 1.00 0.00 C ATOM 164 O SER A 12 2.488 -7.065 -3.419 1.00 0.00 O ATOM 165 CB SER A 12 -0.366 -6.794 -3.584 1.00 0.00 C ATOM 166 OG SER A 12 -1.028 -5.551 -3.395 1.00 0.00 O ATOM 0 H SER A 12 -0.470 -5.604 -1.274 1.00 0.00 H new ATOM 0 HA SER A 12 0.278 -8.307 -2.201 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.349 -6.709 -4.402 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.090 -7.556 -3.872 1.00 0.00 H new ATOM 0 HG SER A 12 -1.483 -5.293 -4.224 1.00 0.00 H new ATOM 172 N CYS A 13 2.369 -6.330 -1.302 1.00 0.00 N ATOM 173 CA CYS A 13 3.768 -5.943 -1.242 1.00 0.00 C ATOM 174 C CYS A 13 4.460 -6.618 -0.064 1.00 0.00 C ATOM 175 O CYS A 13 3.802 -7.235 0.781 1.00 0.00 O ATOM 176 CB CYS A 13 3.895 -4.422 -1.136 1.00 0.00 C ATOM 177 SG CYS A 13 2.857 -3.670 0.159 1.00 0.00 S ATOM 0 H CYS A 13 1.846 -6.152 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 13 4.256 -6.269 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.937 -4.169 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.633 -3.980 -2.097 1.00 0.00 H new ATOM 182 N GLY A 14 5.780 -6.493 -0.002 1.00 0.00 N ATOM 183 CA GLY A 14 6.538 -7.104 1.071 1.00 0.00 C ATOM 184 C GLY A 14 6.707 -6.185 2.265 1.00 0.00 C ATOM 185 O GLY A 14 5.958 -5.219 2.429 1.00 0.00 O ATOM 0 H GLY A 14 6.341 -5.977 -0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.037 -8.018 1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.521 -7.392 0.698 1.00 0.00 H new ATOM 189 N GLY A 15 7.691 -6.487 3.103 1.00 0.00 N ATOM 190 CA GLY A 15 7.938 -5.678 4.282 1.00 0.00 C ATOM 191 C GLY A 15 8.769 -4.447 3.980 1.00 0.00 C ATOM 192 O GLY A 15 8.765 -3.489 4.747 1.00 0.00 O ATOM 0 H GLY A 15 8.323 -7.279 2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.985 -5.372 4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.449 -6.282 5.032 1.00 0.00 H new ATOM 196 N GLY A 16 9.473 -4.473 2.857 1.00 0.00 N ATOM 197 CA GLY A 16 10.303 -3.349 2.475 1.00 0.00 C ATOM 198 C GLY A 16 9.611 -2.446 1.478 1.00 0.00 C ATOM 199 O GLY A 16 10.139 -2.181 0.401 1.00 0.00 O ATOM 0 H GLY A 16 9.484 -5.255 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.566 -2.774 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.235 -3.716 2.045 1.00 0.00 H new ATOM 203 N CYS A 17 8.417 -1.996 1.830 1.00 0.00 N ATOM 204 CA CYS A 17 7.635 -1.120 0.970 1.00 0.00 C ATOM 205 C CYS A 17 6.842 -0.145 1.828 1.00 0.00 C ATOM 206 O CYS A 17 6.339 -0.510 2.892 1.00 0.00 O ATOM 207 CB CYS A 17 6.671 -1.928 0.092 1.00 0.00 C ATOM 208 SG CYS A 17 7.236 -3.617 -0.323 1.00 0.00 S ATOM 0 H CYS A 17 7.964 -2.226 2.715 1.00 0.00 H new ATOM 0 HA CYS A 17 8.319 -0.575 0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.710 -1.997 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.501 -1.380 -0.835 1.00 0.00 H new ATOM 213 N ARG A 18 6.731 1.089 1.369 1.00 0.00 N ATOM 214 CA ARG A 18 6.008 2.113 2.105 1.00 0.00 C ATOM 215 C ARG A 18 4.518 1.995 1.847 1.00 0.00 C ATOM 216 O ARG A 18 4.102 1.736 0.723 1.00 0.00 O ATOM 217 CB ARG A 18 6.502 3.505 1.707 1.00 0.00 C ATOM 218 CG ARG A 18 6.418 4.530 2.826 1.00 0.00 C ATOM 219 CD ARG A 18 7.080 4.032 4.102 1.00 0.00 C ATOM 220 NE ARG A 18 8.475 3.634 3.898 1.00 0.00 N ATOM 221 CZ ARG A 18 9.462 3.911 4.752 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.229 4.664 5.823 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.679 3.438 4.531 1.00 0.00 N ATOM 0 H ARG A 18 7.133 1.408 0.488 1.00 0.00 H new ATOM 0 HA ARG A 18 6.192 1.968 3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.537 3.431 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.917 3.859 0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.896 5.456 2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.372 4.764 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.037 4.816 4.858 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.518 3.183 4.491 1.00 0.00 H new ATOM 0 HE ARG A 18 8.706 3.114 3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.293 5.032 5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.986 4.874 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.861 2.863 3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.434 3.649 5.183 1.00 0.00 H new ATOM 237 N CYS A 19 3.721 2.174 2.883 1.00 0.00 N ATOM 238 CA CYS A 19 2.279 2.097 2.743 1.00 0.00 C ATOM 239 C CYS A 19 1.674 3.487 2.854 1.00 0.00 C ATOM 240 O CYS A 19 1.536 4.029 3.951 1.00 0.00 O ATOM 241 CB CYS A 19 1.681 1.171 3.805 1.00 0.00 C ATOM 242 SG CYS A 19 -0.116 0.909 3.642 1.00 0.00 S ATOM 0 H CYS A 19 4.046 2.373 3.829 1.00 0.00 H new ATOM 0 HA CYS A 19 2.046 1.685 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.184 0.205 3.754 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.888 1.586 4.791 1.00 0.00 H new ATOM 247 N TRP A 20 1.355 4.073 1.713 1.00 0.00 N ATOM 248 CA TRP A 20 0.760 5.397 1.680 1.00 0.00 C ATOM 249 C TRP A 20 -0.751 5.278 1.524 1.00 0.00 C ATOM 250 O TRP A 20 -1.236 4.755 0.521 1.00 0.00 O ATOM 251 CB TRP A 20 1.364 6.227 0.545 1.00 0.00 C ATOM 252 CG TRP A 20 2.760 6.696 0.840 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.923 6.204 0.320 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.137 7.749 1.735 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.997 6.886 0.834 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.542 7.841 1.704 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.424 8.626 2.559 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.245 8.772 2.464 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.123 9.550 3.312 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.521 9.616 3.261 1.00 0.00 C ATOM 0 H TRP A 20 1.499 3.651 0.795 1.00 0.00 H new ATOM 0 HA TRP A 20 0.974 5.908 2.618 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.372 5.632 -0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.728 7.092 0.357 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.988 5.395 -0.393 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.975 6.710 0.605 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.346 8.582 2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.323 8.826 2.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.582 10.233 3.951 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.038 10.348 3.863 1.00 0.00 H new ATOM 271 N PRO A 21 -1.508 5.745 2.530 1.00 0.00 N ATOM 272 CA PRO A 21 -2.974 5.675 2.529 1.00 0.00 C ATOM 273 C PRO A 21 -3.605 6.350 1.316 1.00 0.00 C ATOM 274 O PRO A 21 -3.069 7.317 0.771 1.00 0.00 O ATOM 275 CB PRO A 21 -3.377 6.409 3.810 1.00 0.00 C ATOM 276 CG PRO A 21 -2.168 6.365 4.678 1.00 0.00 C ATOM 277 CD PRO A 21 -0.989 6.387 3.748 1.00 0.00 C ATOM 0 HA PRO A 21 -3.317 4.641 2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.674 7.436 3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.226 5.924 4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.145 7.217 5.358 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.162 5.466 5.294 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.649 7.404 3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.141 5.841 4.161 1.00 0.00 H new ATOM 285 N THR A 22 -4.751 5.832 0.907 1.00 0.00 N ATOM 286 CA THR A 22 -5.467 6.365 -0.237 1.00 0.00 C ATOM 287 C THR A 22 -6.749 7.062 0.208 1.00 0.00 C ATOM 288 O THR A 22 -6.822 7.595 1.314 1.00 0.00 O ATOM 289 CB THR A 22 -5.815 5.250 -1.244 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.557 4.214 -0.590 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.558 4.666 -1.870 1.00 0.00 C ATOM 0 H THR A 22 -5.207 5.037 1.355 1.00 0.00 H new ATOM 0 HA THR A 22 -4.813 7.088 -0.725 1.00 0.00 H new ATOM 0 HB THR A 22 -6.422 5.687 -2.037 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.125 3.989 0.260 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.833 3.882 -2.576 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.014 5.452 -2.394 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.925 4.245 -1.089 1.00 0.00 H new ATOM 299 N VAL A 23 -7.761 7.039 -0.650 1.00 0.00 N ATOM 300 CA VAL A 23 -9.033 7.675 -0.348 1.00 0.00 C ATOM 301 C VAL A 23 -9.891 6.792 0.553 1.00 0.00 C ATOM 302 O VAL A 23 -10.785 7.269 1.250 1.00 0.00 O ATOM 303 CB VAL A 23 -9.802 8.016 -1.646 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.396 6.769 -2.287 1.00 0.00 C ATOM 305 CG2 VAL A 23 -10.878 9.059 -1.383 1.00 0.00 C ATOM 0 H VAL A 23 -7.723 6.585 -1.563 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.818 8.602 0.184 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.086 8.438 -2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.929 7.046 -3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.596 6.071 -2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.088 6.296 -1.590 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.404 9.281 -2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.585 8.675 -0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.416 9.969 -1.001 1.00 0.00 H new ATOM 315 N THR A 24 -9.608 5.504 0.536 1.00 0.00 N ATOM 316 CA THR A 24 -10.351 4.557 1.346 1.00 0.00 C ATOM 317 C THR A 24 -9.629 4.281 2.664 1.00 0.00 C ATOM 318 O THR A 24 -8.467 3.871 2.667 1.00 0.00 O ATOM 319 CB THR A 24 -10.566 3.239 0.582 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.757 3.520 -0.810 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.772 2.485 1.121 1.00 0.00 C ATOM 0 H THR A 24 -8.868 5.089 -0.030 1.00 0.00 H new ATOM 0 HA THR A 24 -11.322 4.999 1.567 1.00 0.00 H new ATOM 0 HB THR A 24 -9.683 2.614 0.717 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.892 2.681 -1.298 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.901 1.558 0.563 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.616 2.256 2.175 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.665 3.101 1.012 1.00 0.00 H new ATOM 329 N PRO A 25 -10.304 4.528 3.799 1.00 0.00 N ATOM 330 CA PRO A 25 -9.733 4.301 5.132 1.00 0.00 C ATOM 331 C PRO A 25 -9.306 2.849 5.333 1.00 0.00 C ATOM 332 O PRO A 25 -10.141 1.950 5.425 1.00 0.00 O ATOM 333 CB PRO A 25 -10.875 4.667 6.092 1.00 0.00 C ATOM 334 CG PRO A 25 -12.111 4.666 5.255 1.00 0.00 C ATOM 335 CD PRO A 25 -11.674 5.054 3.874 1.00 0.00 C ATOM 0 HA PRO A 25 -8.831 4.891 5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.951 3.946 6.906 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.709 5.644 6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.581 3.682 5.254 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.846 5.370 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.316 4.616 3.110 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.700 6.134 3.731 1.00 0.00 H new ATOM 343 N GLY A 26 -7.999 2.631 5.387 1.00 0.00 N ATOM 344 CA GLY A 26 -7.473 1.292 5.565 1.00 0.00 C ATOM 345 C GLY A 26 -6.804 0.787 4.306 1.00 0.00 C ATOM 346 O GLY A 26 -6.087 -0.211 4.325 1.00 0.00 O ATOM 0 H GLY A 26 -7.291 3.361 5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.756 1.288 6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.282 0.617 5.845 1.00 0.00 H new ATOM 350 N VAL A 27 -7.042 1.492 3.211 1.00 0.00 N ATOM 351 CA VAL A 27 -6.472 1.141 1.922 1.00 0.00 C ATOM 352 C VAL A 27 -5.319 2.078 1.587 1.00 0.00 C ATOM 353 O VAL A 27 -5.429 3.295 1.752 1.00 0.00 O ATOM 354 CB VAL A 27 -7.536 1.226 0.804 1.00 0.00 C ATOM 355 CG1 VAL A 27 -6.927 0.970 -0.566 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.674 0.255 1.075 1.00 0.00 C ATOM 0 H VAL A 27 -7.635 2.322 3.192 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.108 0.116 1.985 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.936 2.240 0.803 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.704 1.038 -1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.156 1.714 -0.766 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.484 -0.026 -0.587 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.413 0.329 0.277 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.283 -0.762 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.143 0.501 2.028 1.00 0.00 H new ATOM 366 N GLY A 28 -4.221 1.514 1.122 1.00 0.00 N ATOM 367 CA GLY A 28 -3.074 2.307 0.769 1.00 0.00 C ATOM 368 C GLY A 28 -2.288 1.670 -0.349 1.00 0.00 C ATOM 369 O GLY A 28 -2.564 0.537 -0.739 1.00 0.00 O ATOM 0 H GLY A 28 -4.105 0.510 0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.397 3.303 0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.433 2.431 1.642 1.00 0.00 H new ATOM 373 N ILE A 29 -1.310 2.387 -0.860 1.00 0.00 N ATOM 374 CA ILE A 29 -0.480 1.883 -1.939 1.00 0.00 C ATOM 375 C ILE A 29 0.959 1.709 -1.485 1.00 0.00 C ATOM 376 O ILE A 29 1.515 2.545 -0.769 1.00 0.00 O ATOM 377 CB ILE A 29 -0.539 2.785 -3.196 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.657 2.533 -4.123 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.613 4.256 -2.806 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.538 3.213 -5.471 1.00 0.00 C ATOM 0 H ILE A 29 -1.067 3.326 -0.545 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.883 0.909 -2.214 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.446 2.527 -3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.566 2.879 -3.631 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.766 1.459 -4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.654 4.869 -3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.508 4.429 -2.208 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.269 4.523 -2.224 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.420 2.989 -6.071 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.352 2.849 -5.985 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.460 4.291 -5.329 1.00 0.00 H new ATOM 392 N CYS A 30 1.538 0.605 -1.905 1.00 0.00 N ATOM 393 CA CYS A 30 2.913 0.273 -1.568 1.00 0.00 C ATOM 394 C CYS A 30 3.874 1.008 -2.487 1.00 0.00 C ATOM 395 O CYS A 30 3.686 1.054 -3.706 1.00 0.00 O ATOM 396 CB CYS A 30 3.137 -1.230 -1.656 1.00 0.00 C ATOM 397 SG CYS A 30 1.841 -2.215 -0.828 1.00 0.00 S ATOM 0 H CYS A 30 1.073 -0.090 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 30 3.103 0.589 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.187 -1.520 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.103 -1.471 -1.213 1.00 0.00 H new ATOM 402 N SER A 31 4.888 1.590 -1.883 1.00 0.00 N ATOM 403 CA SER A 31 5.893 2.345 -2.604 1.00 0.00 C ATOM 404 C SER A 31 7.211 1.573 -2.649 1.00 0.00 C ATOM 405 O SER A 31 7.247 0.395 -2.303 1.00 0.00 O ATOM 406 CB SER A 31 6.063 3.699 -1.925 1.00 0.00 C ATOM 407 OG SER A 31 4.834 4.115 -1.370 1.00 0.00 O ATOM 0 H SER A 31 5.040 1.553 -0.875 1.00 0.00 H new ATOM 0 HA SER A 31 5.576 2.501 -3.635 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.820 3.632 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.414 4.436 -2.647 1.00 0.00 H new ATOM 0 HG SER A 31 4.943 4.997 -0.958 1.00 0.00 H new ATOM 413 N SER A 32 8.282 2.249 -3.060 1.00 0.00 N ATOM 414 CA SER A 32 9.604 1.640 -3.187 1.00 0.00 C ATOM 415 C SER A 32 10.024 0.856 -1.943 1.00 0.00 C ATOM 416 O SER A 32 10.134 -0.369 -1.991 1.00 0.00 O ATOM 417 CB SER A 32 10.628 2.728 -3.493 1.00 0.00 C ATOM 418 OG SER A 32 10.130 3.609 -4.483 1.00 0.00 O ATOM 0 H SER A 32 8.257 3.236 -3.315 1.00 0.00 H new ATOM 0 HA SER A 32 9.556 0.919 -4.003 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.859 3.285 -2.585 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.559 2.275 -3.835 1.00 0.00 H new ATOM 0 HG SER A 32 9.716 3.090 -5.204 1.00 0.00 H new ATOM 424 N SER A 33 10.269 1.559 -0.848 1.00 0.00 N ATOM 425 CA SER A 33 10.692 0.931 0.392 1.00 0.00 C ATOM 426 C SER A 33 10.252 1.780 1.577 1.00 0.00 C ATOM 427 O SER A 33 10.889 1.701 2.643 1.00 0.00 O ATOM 428 CB SER A 33 12.213 0.741 0.401 1.00 0.00 C ATOM 429 OG SER A 33 12.636 -0.019 -0.720 1.00 0.00 O ATOM 430 OXT SER A 33 9.280 2.549 1.425 1.00 0.00 O ATOM 0 H SER A 33 10.181 2.574 -0.794 1.00 0.00 H new ATOM 0 HA SER A 33 10.225 -0.051 0.471 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.705 1.714 0.392 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.515 0.239 1.320 1.00 0.00 H new ATOM 0 HG SER A 33 13.610 -0.126 -0.694 1.00 0.00 H new