USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 Set 1.1: A 17 MET CE :methyl -178:sc= -1.37 (180deg=-1.37) USER MOD Set 1.2: B 21 THR OG1 : rot 74:sc= 0.766 USER MOD Set 2.1: A 18 THR OG1 : rot -13:sc= 1.44 USER MOD Set 2.2: B 5 TYR OH : rot 180:sc= 0.872 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -59:sc= 0.167 USER MOD Single : A 21 SER OG : rot 101:sc= 1.24 USER MOD Single : B 25 SER OG : rot -137:sc= 1.65 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 2.358 -11.277 -2.755 1.00 0.00 N ATOM 62 CA TYR B 5 1.664 -11.320 -1.473 1.00 0.00 C ATOM 63 C TYR B 5 0.708 -10.138 -1.418 1.00 0.00 C ATOM 64 O TYR B 5 0.604 -9.393 -2.394 1.00 0.00 O ATOM 65 CB TYR B 5 2.634 -11.334 -0.269 1.00 0.00 C ATOM 66 CG TYR B 5 3.395 -10.047 -0.010 1.00 0.00 C ATOM 67 CD1 TYR B 5 2.821 -9.008 0.711 1.00 0.00 C ATOM 68 CD2 TYR B 5 4.693 -9.881 -0.473 1.00 0.00 C ATOM 69 CE1 TYR B 5 3.513 -7.842 0.958 1.00 0.00 C ATOM 70 CE2 TYR B 5 5.393 -8.717 -0.230 1.00 0.00 C ATOM 71 CZ TYR B 5 4.800 -7.701 0.486 1.00 0.00 C ATOM 72 OH TYR B 5 5.489 -6.535 0.723 1.00 0.00 O ATOM 0 HA TYR B 5 1.108 -12.254 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.065 -11.582 0.627 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.357 -12.136 -0.420 1.00 0.00 H new ATOM 0 HD1 TYR B 5 1.814 -9.116 1.085 1.00 0.00 H new ATOM 0 HD2 TYR B 5 5.163 -10.676 -1.033 1.00 0.00 H new ATOM 0 HE1 TYR B 5 3.049 -7.043 1.518 1.00 0.00 H new ATOM 0 HE2 TYR B 5 6.401 -8.603 -0.600 1.00 0.00 H new ATOM 0 HH TYR B 5 6.382 -6.596 0.325 1.00 0.00 H new ATOM 82 N GLY B 6 0.011 -9.955 -0.311 1.00 0.00 N ATOM 83 CA GLY B 6 -0.905 -8.842 -0.231 1.00 0.00 C ATOM 84 C GLY B 6 -1.609 -8.731 1.102 1.00 0.00 C ATOM 85 O GLY B 6 -1.856 -9.729 1.776 1.00 0.00 O ATOM 0 H GLY B 6 0.061 -10.545 0.520 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.359 -7.918 -0.422 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -1.651 -8.939 -1.019 1.00 0.00 H new ATOM 89 N VAL B 7 -1.942 -7.503 1.460 1.00 0.00 N ATOM 90 CA VAL B 7 -2.644 -7.209 2.695 1.00 0.00 C ATOM 91 C VAL B 7 -3.764 -6.220 2.393 1.00 0.00 C ATOM 92 O VAL B 7 -3.608 -5.345 1.541 1.00 0.00 O ATOM 93 CB VAL B 7 -1.691 -6.653 3.781 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.895 -5.467 3.260 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.455 -6.274 5.044 1.00 0.00 C ATOM 0 H VAL B 7 -1.731 -6.678 0.898 1.00 0.00 H new ATOM 0 HA VAL B 7 -3.062 -8.133 3.094 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.988 -7.446 4.036 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.235 -5.099 4.045 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.300 -5.777 2.401 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.579 -4.674 2.959 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.759 -5.887 5.788 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.194 -5.509 4.806 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.959 -7.155 5.442 1.00 0.00 H new ATOM 105 N ARG B 8 -4.897 -6.388 3.056 1.00 0.00 N ATOM 106 CA ARG B 8 -6.051 -5.524 2.825 1.00 0.00 C ATOM 107 C ARG B 8 -5.812 -4.124 3.380 1.00 0.00 C ATOM 108 O ARG B 8 -5.799 -3.923 4.593 1.00 0.00 O ATOM 109 CB ARG B 8 -7.311 -6.126 3.455 1.00 0.00 C ATOM 110 CG ARG B 8 -7.693 -7.489 2.893 1.00 0.00 C ATOM 111 CD ARG B 8 -7.701 -7.478 1.372 1.00 0.00 C ATOM 112 NE ARG B 8 -8.312 -8.678 0.792 1.00 0.00 N ATOM 113 CZ ARG B 8 -7.826 -9.920 0.906 1.00 0.00 C ATOM 114 NH1 ARG B 8 -6.732 -10.159 1.624 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.430 -10.921 0.278 1.00 0.00 N ATOM 0 H ARG B 8 -5.045 -7.113 3.758 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.195 -5.447 1.747 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.159 -6.217 4.530 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.143 -5.437 3.308 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.990 -8.242 3.250 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.678 -7.773 3.262 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.241 -6.598 1.024 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.677 -7.387 1.010 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.174 -8.557 0.260 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.254 -9.391 2.095 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.372 -11.110 1.703 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.260 -10.742 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.065 -11.870 0.361 1.00 0.00 H new ATOM 129 N LEU B 9 -5.628 -3.165 2.481 1.00 0.00 N ATOM 130 CA LEU B 9 -5.390 -1.778 2.864 1.00 0.00 C ATOM 131 C LEU B 9 -6.263 -0.852 2.029 1.00 0.00 C ATOM 132 O LEU B 9 -6.309 -0.969 0.804 1.00 0.00 O ATOM 133 CB LEU B 9 -3.919 -1.404 2.655 1.00 0.00 C ATOM 134 CG LEU B 9 -2.900 -2.353 3.283 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.490 -1.968 2.876 1.00 0.00 C ATOM 136 CD2 LEU B 9 -3.037 -2.352 4.793 1.00 0.00 C ATOM 0 H LEU B 9 -5.639 -3.324 1.474 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.639 -1.668 3.920 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.725 -1.349 1.584 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.756 -0.405 3.060 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.098 -3.361 2.919 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.779 -2.656 3.333 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.398 -2.019 1.791 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.279 -0.952 3.211 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.304 -3.033 5.225 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.865 -1.345 5.173 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -4.041 -2.677 5.068 1.00 0.00 H new ATOM 148 N CYS B 10 -6.952 0.066 2.688 1.00 0.00 N ATOM 149 CA CYS B 10 -7.819 1.011 2.001 1.00 0.00 C ATOM 150 C CYS B 10 -7.944 2.321 2.769 1.00 0.00 C ATOM 151 O CYS B 10 -7.592 2.402 3.950 1.00 0.00 O ATOM 152 CB CYS B 10 -9.197 0.400 1.744 1.00 0.00 C ATOM 153 SG CYS B 10 -9.338 -0.406 0.120 1.00 0.00 S ATOM 0 H CYS B 10 -6.928 0.177 3.702 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.358 1.236 1.039 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.414 -0.330 2.524 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -9.953 1.182 1.820 1.00 0.00 H new ATOM 158 N GLY B 11 -8.438 3.346 2.081 1.00 0.00 N ATOM 159 CA GLY B 11 -8.614 4.650 2.686 1.00 0.00 C ATOM 160 C GLY B 11 -7.345 5.206 3.300 1.00 0.00 C ATOM 161 O GLY B 11 -6.263 5.096 2.722 1.00 0.00 O ATOM 0 H GLY B 11 -8.722 3.292 1.103 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.978 5.346 1.931 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.383 4.584 3.456 1.00 0.00 H new ATOM 165 N ARG B 12 -7.492 5.798 4.477 1.00 0.00 N ATOM 166 CA ARG B 12 -6.372 6.390 5.205 1.00 0.00 C ATOM 167 C ARG B 12 -5.377 5.324 5.639 1.00 0.00 C ATOM 168 O ARG B 12 -4.185 5.595 5.795 1.00 0.00 O ATOM 169 CB ARG B 12 -6.884 7.146 6.434 1.00 0.00 C ATOM 170 CG ARG B 12 -8.032 8.091 6.124 1.00 0.00 C ATOM 171 CD ARG B 12 -9.295 7.719 6.889 1.00 0.00 C ATOM 172 NE ARG B 12 -9.560 6.279 6.868 1.00 0.00 N ATOM 173 CZ ARG B 12 -10.765 5.734 7.047 1.00 0.00 C ATOM 174 NH1 ARG B 12 -11.834 6.510 7.205 1.00 0.00 N ATOM 175 NH2 ARG B 12 -10.899 4.413 7.068 1.00 0.00 N ATOM 0 H ARG B 12 -8.389 5.883 4.956 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.865 7.085 4.536 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.208 6.426 7.186 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.063 7.714 6.870 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -7.741 9.111 6.377 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.237 8.074 5.054 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -9.202 8.053 7.922 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -10.145 8.248 6.459 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.772 5.652 6.706 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -11.734 7.525 7.190 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -12.753 6.090 7.342 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -10.081 3.815 6.947 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -11.820 3.996 7.205 1.00 0.00 H new ATOM 189 N GLU B 13 -5.878 4.113 5.838 1.00 0.00 N ATOM 190 CA GLU B 13 -5.058 2.995 6.263 1.00 0.00 C ATOM 191 C GLU B 13 -4.058 2.661 5.171 1.00 0.00 C ATOM 192 O GLU B 13 -2.879 2.425 5.436 1.00 0.00 O ATOM 193 CB GLU B 13 -5.938 1.784 6.582 1.00 0.00 C ATOM 194 CG GLU B 13 -6.973 2.044 7.678 1.00 0.00 C ATOM 195 CD GLU B 13 -8.087 2.986 7.245 1.00 0.00 C ATOM 196 OE1 GLU B 13 -9.003 2.554 6.522 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.029 4.183 7.591 1.00 0.00 O ATOM 0 H GLU B 13 -6.863 3.881 5.709 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.515 3.266 7.169 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.455 1.473 5.674 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.301 0.954 6.887 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.410 1.095 7.988 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.471 2.463 8.550 1.00 0.00 H new ATOM 204 N PHE B 14 -4.540 2.685 3.937 1.00 0.00 N ATOM 205 CA PHE B 14 -3.701 2.426 2.781 1.00 0.00 C ATOM 206 C PHE B 14 -2.620 3.493 2.689 1.00 0.00 C ATOM 207 O PHE B 14 -1.445 3.188 2.494 1.00 0.00 O ATOM 208 CB PHE B 14 -4.546 2.422 1.504 1.00 0.00 C ATOM 209 CG PHE B 14 -3.742 2.308 0.241 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.877 1.244 0.045 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.853 3.268 -0.751 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.138 1.142 -1.118 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.116 3.170 -1.913 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.258 2.106 -2.096 1.00 0.00 C ATOM 0 H PHE B 14 -5.515 2.883 3.712 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.233 1.448 2.890 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.251 1.592 1.550 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.134 3.339 1.467 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.779 0.487 0.809 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.524 4.103 -0.613 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.467 0.308 -1.261 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.211 3.926 -2.679 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.680 2.028 -3.005 1.00 0.00 H new ATOM 224 N ILE B 15 -3.033 4.746 2.850 1.00 0.00 N ATOM 225 CA ILE B 15 -2.110 5.874 2.796 1.00 0.00 C ATOM 226 C ILE B 15 -1.035 5.728 3.863 1.00 0.00 C ATOM 227 O ILE B 15 0.151 5.922 3.598 1.00 0.00 O ATOM 228 CB ILE B 15 -2.828 7.228 3.017 1.00 0.00 C ATOM 229 CG1 ILE B 15 -4.165 7.282 2.270 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.931 8.378 2.584 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.063 7.030 0.781 1.00 0.00 C ATOM 0 H ILE B 15 -4.005 5.006 3.020 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.669 5.868 1.799 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.039 7.325 4.082 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.840 6.545 2.705 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.617 8.261 2.430 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.449 9.324 2.745 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.012 8.363 3.170 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.689 8.272 1.526 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.055 7.087 0.333 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -3.417 7.782 0.328 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.643 6.039 0.608 1.00 0.00 H new ATOM 243 N ARG B 16 -1.455 5.380 5.074 1.00 0.00 N ATOM 244 CA ARG B 16 -0.521 5.211 6.174 1.00 0.00 C ATOM 245 C ARG B 16 0.440 4.064 5.918 1.00 0.00 C ATOM 246 O ARG B 16 1.614 4.170 6.239 1.00 0.00 O ATOM 247 CB ARG B 16 -1.254 5.021 7.503 1.00 0.00 C ATOM 248 CG ARG B 16 -1.512 6.334 8.223 1.00 0.00 C ATOM 249 CD ARG B 16 -0.205 7.079 8.464 1.00 0.00 C ATOM 250 NE ARG B 16 -0.415 8.447 8.932 1.00 0.00 N ATOM 251 CZ ARG B 16 0.571 9.337 9.078 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.828 8.985 8.836 1.00 0.00 N ATOM 253 NH2 ARG B 16 0.301 10.577 9.471 1.00 0.00 N ATOM 0 H ARG B 16 -2.431 5.211 5.315 1.00 0.00 H new ATOM 0 HA ARG B 16 0.066 6.127 6.242 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.204 4.518 7.321 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.666 4.367 8.147 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.186 6.953 7.631 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.008 6.142 9.174 1.00 0.00 H new ATOM 0 HD2 ARG B 16 0.389 6.535 9.199 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.373 7.100 7.540 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.366 8.738 9.160 1.00 0.00 H new ATOM 0 HH11 ARG B 16 2.043 8.033 8.538 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.579 9.666 8.948 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -0.662 10.853 9.663 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.057 11.253 9.581 1.00 0.00 H new ATOM 267 N ALA B 17 -0.053 2.984 5.330 1.00 0.00 N ATOM 268 CA ALA B 17 0.790 1.832 5.028 1.00 0.00 C ATOM 269 C ALA B 17 1.865 2.195 4.003 1.00 0.00 C ATOM 270 O ALA B 17 3.012 1.753 4.109 1.00 0.00 O ATOM 271 CB ALA B 17 -0.059 0.678 4.525 1.00 0.00 C ATOM 0 H ALA B 17 -1.029 2.879 5.052 1.00 0.00 H new ATOM 0 HA ALA B 17 1.291 1.524 5.946 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.582 -0.175 4.303 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.783 0.399 5.290 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.586 0.981 3.620 1.00 0.00 H new ATOM 277 N VAL B 18 1.494 3.020 3.029 1.00 0.00 N ATOM 278 CA VAL B 18 2.427 3.461 2.001 1.00 0.00 C ATOM 279 C VAL B 18 3.496 4.333 2.632 1.00 0.00 C ATOM 280 O VAL B 18 4.685 4.198 2.350 1.00 0.00 O ATOM 281 CB VAL B 18 1.708 4.264 0.887 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.700 4.767 -0.150 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.631 3.426 0.221 1.00 0.00 C ATOM 0 H VAL B 18 0.551 3.397 2.931 1.00 0.00 H new ATOM 0 HA VAL B 18 2.875 2.576 1.549 1.00 0.00 H new ATOM 0 HB VAL B 18 1.233 5.126 1.356 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.169 5.327 -0.920 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.432 5.416 0.331 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.211 3.919 -0.606 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.142 4.013 -0.557 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.083 2.539 -0.224 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.106 3.123 0.965 1.00 0.00 H new ATOM 293 N ILE B 19 3.053 5.225 3.501 1.00 0.00 N ATOM 294 CA ILE B 19 3.957 6.129 4.194 1.00 0.00 C ATOM 295 C ILE B 19 4.798 5.373 5.213 1.00 0.00 C ATOM 296 O ILE B 19 5.972 5.682 5.416 1.00 0.00 O ATOM 297 CB ILE B 19 3.194 7.284 4.865 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.416 8.073 3.804 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.149 8.199 5.621 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.185 8.295 2.518 1.00 0.00 C ATOM 0 H ILE B 19 2.070 5.343 3.745 1.00 0.00 H new ATOM 0 HA ILE B 19 4.625 6.563 3.450 1.00 0.00 H new ATOM 0 HB ILE B 19 2.491 6.868 5.586 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.492 7.542 3.576 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.134 9.041 4.219 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.586 9.008 6.087 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.667 7.628 6.391 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.878 8.617 4.927 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.569 8.860 1.818 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.097 8.853 2.731 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.444 7.332 2.078 1.00 0.00 H new ATOM 312 N PHE B 20 4.199 4.357 5.820 1.00 0.00 N ATOM 313 CA PHE B 20 4.890 3.511 6.785 1.00 0.00 C ATOM 314 C PHE B 20 6.095 2.884 6.108 1.00 0.00 C ATOM 315 O PHE B 20 7.205 2.896 6.636 1.00 0.00 O ATOM 316 CB PHE B 20 3.954 2.412 7.293 1.00 0.00 C ATOM 317 CG PHE B 20 3.499 2.594 8.711 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.103 3.836 9.178 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.466 1.515 9.575 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.680 3.997 10.483 1.00 0.00 C ATOM 321 CE2 PHE B 20 3.045 1.665 10.881 1.00 0.00 C ATOM 322 CZ PHE B 20 2.652 2.910 11.336 1.00 0.00 C ATOM 0 H PHE B 20 3.226 4.097 5.659 1.00 0.00 H new ATOM 0 HA PHE B 20 5.209 4.114 7.635 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.078 2.369 6.646 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.461 1.451 7.207 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.125 4.688 8.515 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.774 0.541 9.223 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.372 4.970 10.836 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.023 0.813 11.545 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.323 3.033 12.357 1.00 0.00 H new ATOM 332 N THR B 21 5.852 2.369 4.912 1.00 0.00 N ATOM 333 CA THR B 21 6.886 1.755 4.104 1.00 0.00 C ATOM 334 C THR B 21 7.873 2.817 3.615 1.00 0.00 C ATOM 335 O THR B 21 9.074 2.573 3.516 1.00 0.00 O ATOM 336 CB THR B 21 6.259 1.023 2.903 1.00 0.00 C ATOM 337 OG1 THR B 21 5.256 0.105 3.366 1.00 0.00 O ATOM 338 CG2 THR B 21 7.319 0.271 2.115 1.00 0.00 C ATOM 0 H THR B 21 4.929 2.367 4.477 1.00 0.00 H new ATOM 0 HA THR B 21 7.423 1.030 4.715 1.00 0.00 H new ATOM 0 HB THR B 21 5.802 1.764 2.247 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.458 0.603 3.639 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.853 -0.238 1.272 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.066 0.974 1.746 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.800 -0.463 2.761 1.00 0.00 H new ATOM 346 N CYS B 22 7.340 3.999 3.321 1.00 0.00 N ATOM 347 CA CYS B 22 8.141 5.126 2.850 1.00 0.00 C ATOM 348 C CYS B 22 9.128 5.572 3.928 1.00 0.00 C ATOM 349 O CYS B 22 10.181 6.132 3.628 1.00 0.00 O ATOM 350 CB CYS B 22 7.226 6.295 2.468 1.00 0.00 C ATOM 351 SG CYS B 22 7.900 7.385 1.174 1.00 0.00 S ATOM 0 H CYS B 22 6.344 4.203 3.402 1.00 0.00 H new ATOM 0 HA CYS B 22 8.704 4.807 1.973 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.270 5.896 2.129 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.025 6.890 3.359 1.00 0.00 H new ATOM 356 N GLY B 23 8.775 5.317 5.184 1.00 0.00 N ATOM 357 CA GLY B 23 9.629 5.690 6.293 1.00 0.00 C ATOM 358 C GLY B 23 9.336 7.082 6.817 1.00 0.00 C ATOM 359 O GLY B 23 10.250 7.807 7.205 1.00 0.00 O ATOM 0 H GLY B 23 7.906 4.855 5.453 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.504 4.969 7.101 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.671 5.637 5.977 1.00 0.00 H new ATOM 363 N GLY B 24 8.055 7.449 6.841 1.00 0.00 N ATOM 364 CA GLY B 24 7.664 8.760 7.336 1.00 0.00 C ATOM 365 C GLY B 24 8.217 9.888 6.487 1.00 0.00 C ATOM 366 O GLY B 24 8.880 10.792 6.995 1.00 0.00 O ATOM 0 H GLY B 24 7.282 6.862 6.527 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.576 8.827 7.360 1.00 0.00 H new ATOM 0 HA3 GLY B 24 8.013 8.877 8.362 1.00 0.00 H new ATOM 370 N SER B 25 7.954 9.821 5.191 1.00 0.00 N ATOM 371 CA SER B 25 8.434 10.822 4.250 1.00 0.00 C ATOM 372 C SER B 25 7.951 12.229 4.604 1.00 0.00 C ATOM 373 O SER B 25 8.746 13.179 4.615 1.00 0.00 O ATOM 374 CB SER B 25 7.988 10.446 2.838 1.00 0.00 C ATOM 375 OG SER B 25 6.654 9.959 2.841 1.00 0.00 O ATOM 0 H SER B 25 7.405 9.075 4.763 1.00 0.00 H new ATOM 0 HA SER B 25 9.523 10.838 4.304 1.00 0.00 H new ATOM 0 HB2 SER B 25 8.060 11.316 2.186 1.00 0.00 H new ATOM 0 HB3 SER B 25 8.656 9.686 2.431 1.00 0.00 H new ATOM 0 HG SER B 25 6.591 9.173 2.259 1.00 0.00 H new ATOM 381 N ARG B 26 6.654 12.372 4.883 1.00 0.00 N ATOM 382 CA ARG B 26 6.093 13.677 5.221 1.00 0.00 C ATOM 383 C ARG B 26 4.642 13.557 5.654 1.00 0.00 C ATOM 384 O ARG B 26 3.810 14.407 5.338 1.00 0.00 O ATOM 385 CB ARG B 26 6.204 14.599 4.011 1.00 0.00 C ATOM 386 CG ARG B 26 6.136 16.080 4.344 1.00 0.00 C ATOM 387 CD ARG B 26 6.955 16.408 5.581 1.00 0.00 C ATOM 388 NE ARG B 26 8.289 15.801 5.544 1.00 0.00 N ATOM 389 CZ ARG B 26 9.231 16.004 6.464 1.00 0.00 C ATOM 390 NH1 ARG B 26 9.021 16.858 7.461 1.00 0.00 N ATOM 391 NH2 ARG B 26 10.383 15.346 6.383 1.00 0.00 N ATOM 0 H ARG B 26 5.980 11.607 4.881 1.00 0.00 H new ATOM 0 HA ARG B 26 6.656 14.093 6.057 1.00 0.00 H new ATOM 0 HB2 ARG B 26 7.145 14.396 3.500 1.00 0.00 H new ATOM 0 HB3 ARG B 26 5.403 14.359 3.311 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.502 16.662 3.498 1.00 0.00 H new ATOM 0 HG3 ARG B 26 5.098 16.371 4.505 1.00 0.00 H new ATOM 0 HD2 ARG B 26 7.053 17.490 5.672 1.00 0.00 H new ATOM 0 HD3 ARG B 26 6.425 16.060 6.468 1.00 0.00 H new ATOM 0 HE ARG B 26 8.510 15.183 4.763 1.00 0.00 H new ATOM 0 HH11 ARG B 26 8.136 17.361 7.524 1.00 0.00 H new ATOM 0 HH12 ARG B 26 9.745 17.010 8.163 1.00 0.00 H new ATOM 0 HH21 ARG B 26 10.543 14.689 5.619 1.00 0.00 H new ATOM 0 HH22 ARG B 26 11.107 15.498 7.085 1.00 0.00 H new ATOM 405 N TRP B 27 4.350 12.499 6.377 1.00 0.00 N ATOM 406 CA TRP B 27 2.999 12.254 6.862 1.00 0.00 C ATOM 407 C TRP B 27 3.048 11.750 8.294 1.00 0.00 C ATOM 408 O TRP B 27 3.818 10.802 8.554 1.00 0.00 O ATOM 409 CB TRP B 27 2.266 11.207 6.006 1.00 0.00 C ATOM 410 CG TRP B 27 2.337 11.422 4.520 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.458 11.432 3.740 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.233 11.625 3.632 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.122 11.633 2.427 1.00 0.00 N ATOM 414 CE2 TRP B 27 1.761 11.753 2.334 1.00 0.00 C ATOM 415 CE3 TRP B 27 -0.151 11.711 3.809 1.00 0.00 C ATOM 416 CZ2 TRP B 27 0.953 11.960 1.221 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.951 11.919 2.701 1.00 0.00 C ATOM 418 CH2 TRP B 27 -0.397 12.039 1.422 1.00 0.00 C ATOM 419 OXT TRP B 27 2.295 12.270 9.141 1.00 0.00 O ATOM 0 H TRP B 27 5.030 11.788 6.646 1.00 0.00 H new ATOM 0 HA TRP B 27 2.458 13.198 6.802 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.678 10.224 6.233 1.00 0.00 H new ATOM 0 HB3 TRP B 27 1.218 11.189 6.303 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.466 11.300 4.106 1.00 0.00 H new ATOM 0 HE1 TRP B 27 3.778 11.685 1.647 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.587 11.617 4.793 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 1.377 12.055 0.232 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -2.022 11.990 2.825 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -1.049 12.197 0.576 1.00 0.00 H new ATOM 445 N ASP A 5 -3.488 -3.613 -9.843 1.00 0.00 N ATOM 446 CA ASP A 5 -3.570 -4.768 -8.959 1.00 0.00 C ATOM 447 C ASP A 5 -3.022 -4.408 -7.584 1.00 0.00 C ATOM 448 O ASP A 5 -3.364 -5.026 -6.579 1.00 0.00 O ATOM 449 CB ASP A 5 -2.814 -5.965 -9.538 1.00 0.00 C ATOM 450 CG ASP A 5 -1.317 -5.917 -9.272 1.00 0.00 C ATOM 451 OD1 ASP A 5 -0.661 -4.935 -9.678 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.783 -6.868 -8.658 1.00 0.00 O ATOM 0 HA ASP A 5 -4.618 -5.052 -8.864 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.222 -6.883 -9.115 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.984 -6.007 -10.614 1.00 0.00 H new ATOM 457 N LEU A 6 -2.169 -3.397 -7.559 1.00 0.00 N ATOM 458 CA LEU A 6 -1.564 -2.931 -6.328 1.00 0.00 C ATOM 459 C LEU A 6 -2.544 -2.081 -5.513 1.00 0.00 C ATOM 460 O LEU A 6 -3.089 -2.539 -4.516 1.00 0.00 O ATOM 461 CB LEU A 6 -0.302 -2.123 -6.645 1.00 0.00 C ATOM 462 CG LEU A 6 0.449 -1.582 -5.429 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.886 -2.721 -4.527 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.649 -0.756 -5.871 1.00 0.00 C ATOM 0 H LEU A 6 -1.879 -2.880 -8.389 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.297 -3.801 -5.728 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.377 -2.752 -7.221 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.578 -1.284 -7.284 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.223 -0.936 -4.864 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.419 -2.319 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.009 -3.272 -4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.544 -3.392 -5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.173 -0.378 -4.994 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.324 -1.380 -6.456 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.310 0.082 -6.480 1.00 0.00 H new ATOM 476 N GLN A 7 -2.746 -0.841 -5.938 1.00 0.00 N ATOM 477 CA GLN A 7 -3.635 0.081 -5.235 1.00 0.00 C ATOM 478 C GLN A 7 -5.103 -0.315 -5.367 1.00 0.00 C ATOM 479 O GLN A 7 -5.797 -0.517 -4.371 1.00 0.00 O ATOM 480 CB GLN A 7 -3.439 1.497 -5.778 1.00 0.00 C ATOM 481 CG GLN A 7 -4.351 2.529 -5.129 1.00 0.00 C ATOM 482 CD GLN A 7 -4.214 3.904 -5.748 1.00 0.00 C ATOM 483 OE1 GLN A 7 -3.776 4.870 -4.955 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -4.504 4.100 -6.923 1.00 0.00 N flip ATOM 0 H GLN A 7 -2.305 -0.447 -6.769 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.377 0.040 -4.177 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.401 1.795 -5.627 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.616 1.493 -6.854 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.386 2.198 -5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.124 2.590 -4.065 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.838 3.329 -7.501 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.411 5.034 -7.322 1.00 0.00 H new ATOM 493 N THR A 8 -5.562 -0.392 -6.604 1.00 0.00 N ATOM 494 CA THR A 8 -6.946 -0.723 -6.912 1.00 0.00 C ATOM 495 C THR A 8 -7.403 -2.035 -6.267 1.00 0.00 C ATOM 496 O THR A 8 -8.472 -2.095 -5.660 1.00 0.00 O ATOM 497 CB THR A 8 -7.120 -0.810 -8.440 1.00 0.00 C ATOM 498 OG1 THR A 8 -6.730 0.434 -9.038 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.545 -1.143 -8.838 1.00 0.00 C ATOM 0 H THR A 8 -4.984 -0.226 -7.428 1.00 0.00 H new ATOM 0 HA THR A 8 -7.569 0.069 -6.497 1.00 0.00 H new ATOM 0 HB THR A 8 -6.483 -1.618 -8.799 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.839 0.378 -10.010 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.617 -1.193 -9.924 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.827 -2.105 -8.411 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.217 -0.370 -8.465 1.00 0.00 H new ATOM 507 N LEU A 9 -6.615 -3.089 -6.415 1.00 0.00 N ATOM 508 CA LEU A 9 -6.990 -4.384 -5.864 1.00 0.00 C ATOM 509 C LEU A 9 -6.406 -4.642 -4.476 1.00 0.00 C ATOM 510 O LEU A 9 -6.257 -5.798 -4.080 1.00 0.00 O ATOM 511 CB LEU A 9 -6.574 -5.505 -6.820 1.00 0.00 C ATOM 512 CG LEU A 9 -7.245 -5.472 -8.196 1.00 0.00 C ATOM 513 CD1 LEU A 9 -6.746 -6.620 -9.058 1.00 0.00 C ATOM 514 CD2 LEU A 9 -8.758 -5.530 -8.056 1.00 0.00 C ATOM 0 H LEU A 9 -5.721 -3.075 -6.906 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.074 -4.370 -5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.494 -5.460 -6.959 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.795 -6.463 -6.349 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.982 -4.533 -8.684 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.233 -6.582 -10.032 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.667 -6.535 -9.188 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.980 -7.568 -8.573 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.216 -5.505 -9.045 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.041 -6.452 -7.548 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.103 -4.675 -7.475 1.00 0.00 H new ATOM 526 N CYS A 10 -6.100 -3.593 -3.717 1.00 0.00 N ATOM 527 CA CYS A 10 -5.565 -3.800 -2.373 1.00 0.00 C ATOM 528 C CYS A 10 -6.679 -4.262 -1.439 1.00 0.00 C ATOM 529 O CYS A 10 -6.474 -5.114 -0.575 1.00 0.00 O ATOM 530 CB CYS A 10 -4.885 -2.551 -1.803 1.00 0.00 C ATOM 531 SG CYS A 10 -3.974 -2.896 -0.263 1.00 0.00 S ATOM 0 H CYS A 10 -6.209 -2.618 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.797 -4.570 -2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.198 -2.145 -2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.638 -1.786 -1.613 1.00 0.00 H new ATOM 536 N CYS A 11 -7.867 -3.707 -1.632 1.00 0.00 N ATOM 537 CA CYS A 11 -9.020 -4.075 -0.822 1.00 0.00 C ATOM 538 C CYS A 11 -9.511 -5.472 -1.197 1.00 0.00 C ATOM 539 O CYS A 11 -9.971 -6.234 -0.348 1.00 0.00 O ATOM 540 CB CYS A 11 -10.147 -3.059 -1.007 1.00 0.00 C ATOM 541 SG CYS A 11 -10.479 -2.041 0.462 1.00 0.00 S ATOM 0 H CYS A 11 -8.058 -3.000 -2.342 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.717 -4.078 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.897 -2.403 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.059 -3.590 -1.281 1.00 0.00 H new ATOM 546 N THR A 12 -9.420 -5.794 -2.484 1.00 0.00 N ATOM 547 CA THR A 12 -9.864 -7.083 -2.988 1.00 0.00 C ATOM 548 C THR A 12 -8.883 -8.205 -2.640 1.00 0.00 C ATOM 549 O THR A 12 -9.253 -9.176 -1.978 1.00 0.00 O ATOM 550 CB THR A 12 -10.045 -7.028 -4.515 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.709 -5.807 -4.874 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.855 -8.215 -5.015 1.00 0.00 C ATOM 0 H THR A 12 -9.040 -5.173 -3.198 1.00 0.00 H new ATOM 0 HA THR A 12 -10.817 -7.301 -2.507 1.00 0.00 H new ATOM 0 HB THR A 12 -9.060 -7.067 -4.980 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.823 -5.770 -5.847 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.967 -8.149 -6.097 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.340 -9.141 -4.759 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.840 -8.206 -4.548 1.00 0.00 H new ATOM 560 N ASP A 13 -7.640 -8.067 -3.091 1.00 0.00 N ATOM 561 CA ASP A 13 -6.612 -9.075 -2.836 1.00 0.00 C ATOM 562 C ASP A 13 -5.626 -8.580 -1.785 1.00 0.00 C ATOM 563 O ASP A 13 -5.490 -9.166 -0.713 1.00 0.00 O ATOM 564 CB ASP A 13 -5.875 -9.409 -4.138 1.00 0.00 C ATOM 565 CG ASP A 13 -4.885 -10.555 -3.996 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.837 -11.184 -2.923 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.151 -10.826 -4.973 1.00 0.00 O ATOM 0 H ASP A 13 -7.318 -7.267 -3.636 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.093 -9.977 -2.458 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.606 -9.663 -4.905 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.345 -8.522 -4.484 1.00 0.00 H new ATOM 572 N GLY A 14 -4.945 -7.488 -2.081 1.00 0.00 N ATOM 573 CA GLY A 14 -4.000 -6.946 -1.135 1.00 0.00 C ATOM 574 C GLY A 14 -2.790 -6.341 -1.805 1.00 0.00 C ATOM 575 O GLY A 14 -2.215 -6.930 -2.714 1.00 0.00 O ATOM 0 H GLY A 14 -5.029 -6.969 -2.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.493 -6.186 -0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.678 -7.735 -0.456 1.00 0.00 H new ATOM 579 N CYS A 15 -2.397 -5.168 -1.354 1.00 0.00 N ATOM 580 CA CYS A 15 -1.243 -4.498 -1.919 1.00 0.00 C ATOM 581 C CYS A 15 -0.002 -4.768 -1.085 1.00 0.00 C ATOM 582 O CYS A 15 -0.010 -4.624 0.137 1.00 0.00 O ATOM 583 CB CYS A 15 -1.503 -2.995 -2.061 1.00 0.00 C ATOM 584 SG CYS A 15 -2.107 -2.155 -0.561 1.00 0.00 S ATOM 0 H CYS A 15 -2.858 -4.659 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.067 -4.900 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.578 -2.513 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.231 -2.844 -2.858 1.00 0.00 H new ATOM 589 N SER A 16 1.058 -5.183 -1.758 1.00 0.00 N ATOM 590 CA SER A 16 2.312 -5.492 -1.104 1.00 0.00 C ATOM 591 C SER A 16 2.969 -4.215 -0.591 1.00 0.00 C ATOM 592 O SER A 16 3.050 -3.225 -1.316 1.00 0.00 O ATOM 593 CB SER A 16 3.231 -6.191 -2.099 1.00 0.00 C ATOM 594 OG SER A 16 2.489 -7.048 -2.951 1.00 0.00 O ATOM 0 H SER A 16 1.071 -5.314 -2.769 1.00 0.00 H new ATOM 0 HA SER A 16 2.126 -6.148 -0.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.762 -5.448 -2.695 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.985 -6.767 -1.562 1.00 0.00 H new ATOM 0 HG SER A 16 2.015 -7.715 -2.412 1.00 0.00 H new ATOM 600 N MET A 17 3.439 -4.235 0.652 1.00 0.00 N ATOM 601 CA MET A 17 4.082 -3.058 1.232 1.00 0.00 C ATOM 602 C MET A 17 5.351 -2.703 0.464 1.00 0.00 C ATOM 603 O MET A 17 5.657 -1.530 0.276 1.00 0.00 O ATOM 604 CB MET A 17 4.357 -3.236 2.739 1.00 0.00 C ATOM 605 CG MET A 17 5.157 -4.476 3.126 1.00 0.00 C ATOM 606 SD MET A 17 6.935 -4.305 2.855 1.00 0.00 S ATOM 607 CE MET A 17 7.323 -2.959 3.974 1.00 0.00 C ATOM 0 H MET A 17 3.389 -5.043 1.273 1.00 0.00 H new ATOM 0 HA MET A 17 3.389 -2.222 1.139 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.890 -2.356 3.098 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.401 -3.265 3.263 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.978 -4.699 4.178 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.791 -5.328 2.553 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.382 -2.713 3.894 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.726 -2.085 3.713 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.097 -3.260 4.997 1.00 0.00 H new ATOM 617 N THR A 18 6.066 -3.717 -0.007 1.00 0.00 N ATOM 618 CA THR A 18 7.280 -3.500 -0.780 1.00 0.00 C ATOM 619 C THR A 18 6.957 -2.718 -2.053 1.00 0.00 C ATOM 620 O THR A 18 7.702 -1.826 -2.463 1.00 0.00 O ATOM 621 CB THR A 18 7.939 -4.845 -1.143 1.00 0.00 C ATOM 622 OG1 THR A 18 7.989 -5.682 0.022 1.00 0.00 O ATOM 623 CG2 THR A 18 9.349 -4.636 -1.680 1.00 0.00 C ATOM 0 H THR A 18 5.825 -4.698 0.134 1.00 0.00 H new ATOM 0 HA THR A 18 7.978 -2.924 -0.173 1.00 0.00 H new ATOM 0 HB THR A 18 7.343 -5.323 -1.920 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.798 -5.145 0.819 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.791 -5.601 -1.928 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.309 -4.014 -2.574 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.958 -4.143 -0.922 1.00 0.00 H new ATOM 631 N ASP A 19 5.819 -3.051 -2.647 1.00 0.00 N ATOM 632 CA ASP A 19 5.334 -2.396 -3.858 1.00 0.00 C ATOM 633 C ASP A 19 4.895 -0.963 -3.562 1.00 0.00 C ATOM 634 O ASP A 19 5.063 -0.061 -4.384 1.00 0.00 O ATOM 635 CB ASP A 19 4.161 -3.196 -4.428 1.00 0.00 C ATOM 636 CG ASP A 19 4.596 -4.318 -5.347 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.894 -4.044 -6.523 1.00 0.00 O ATOM 638 OD2 ASP A 19 4.641 -5.483 -4.896 1.00 0.00 O ATOM 0 H ASP A 19 5.202 -3.786 -2.302 1.00 0.00 H new ATOM 0 HA ASP A 19 6.143 -2.358 -4.587 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.580 -3.613 -3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.501 -2.522 -4.975 1.00 0.00 H new ATOM 643 N LEU A 20 4.327 -0.771 -2.374 1.00 0.00 N ATOM 644 CA LEU A 20 3.840 0.537 -1.923 1.00 0.00 C ATOM 645 C LEU A 20 4.939 1.598 -1.930 1.00 0.00 C ATOM 646 O LEU A 20 4.653 2.789 -2.056 1.00 0.00 O ATOM 647 CB LEU A 20 3.243 0.416 -0.518 1.00 0.00 C ATOM 648 CG LEU A 20 1.717 0.274 -0.455 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.216 -0.752 -1.457 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.284 -0.111 0.951 1.00 0.00 C ATOM 0 H LEU A 20 4.190 -1.518 -1.693 1.00 0.00 H new ATOM 0 HA LEU A 20 3.071 0.858 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.691 -0.447 -0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.532 1.296 0.057 1.00 0.00 H new ATOM 0 HG LEU A 20 1.278 1.238 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.131 -0.829 -1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.494 -0.442 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.663 -1.722 -1.239 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.199 -0.209 0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.742 -1.061 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.600 0.661 1.653 1.00 0.00 H new ATOM 662 N SER A 21 6.188 1.163 -1.787 1.00 0.00 N ATOM 663 CA SER A 21 7.332 2.072 -1.770 1.00 0.00 C ATOM 664 C SER A 21 7.347 2.977 -3.005 1.00 0.00 C ATOM 665 O SER A 21 7.692 4.155 -2.917 1.00 0.00 O ATOM 666 CB SER A 21 8.630 1.266 -1.715 1.00 0.00 C ATOM 667 OG SER A 21 8.514 0.180 -0.817 1.00 0.00 O ATOM 0 H SER A 21 6.435 0.179 -1.680 1.00 0.00 H new ATOM 0 HA SER A 21 7.246 2.703 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.874 0.895 -2.710 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.451 1.913 -1.405 1.00 0.00 H new ATOM 0 HG SER A 21 8.361 -0.646 -1.321 1.00 0.00 H new ATOM 673 N ALA A 22 6.978 2.413 -4.150 1.00 0.00 N ATOM 674 CA ALA A 22 6.957 3.153 -5.407 1.00 0.00 C ATOM 675 C ALA A 22 5.880 4.236 -5.417 1.00 0.00 C ATOM 676 O ALA A 22 6.059 5.289 -6.024 1.00 0.00 O ATOM 677 CB ALA A 22 6.750 2.198 -6.573 1.00 0.00 C ATOM 0 H ALA A 22 6.687 1.439 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 22 7.922 3.650 -5.510 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.736 2.761 -7.506 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.564 1.473 -6.599 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.802 1.675 -6.451 1.00 0.00 H new ATOM 683 N LEU A 23 4.762 3.964 -4.753 1.00 0.00 N ATOM 684 CA LEU A 23 3.648 4.909 -4.699 1.00 0.00 C ATOM 685 C LEU A 23 4.038 6.199 -3.979 1.00 0.00 C ATOM 686 O LEU A 23 3.637 7.288 -4.385 1.00 0.00 O ATOM 687 CB LEU A 23 2.437 4.267 -4.019 1.00 0.00 C ATOM 688 CG LEU A 23 1.863 3.043 -4.740 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.669 2.485 -3.983 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.465 3.400 -6.166 1.00 0.00 C ATOM 0 H LEU A 23 4.601 3.095 -4.243 1.00 0.00 H new ATOM 0 HA LEU A 23 3.384 5.168 -5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.720 3.975 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.651 5.017 -3.926 1.00 0.00 H new ATOM 0 HG LEU A 23 2.637 2.276 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.276 1.616 -4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.979 2.190 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.106 3.248 -3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.060 2.518 -6.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.709 4.185 -6.147 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.341 3.752 -6.711 1.00 0.00 H new ATOM 702 N CYS A 24 4.822 6.076 -2.917 1.00 0.00 N ATOM 703 CA CYS A 24 5.263 7.244 -2.158 1.00 0.00 C ATOM 704 C CYS A 24 6.476 7.886 -2.829 1.00 0.00 C ATOM 705 O CYS A 24 6.748 9.071 -2.645 1.00 0.00 O ATOM 706 CB CYS A 24 5.586 6.851 -0.713 1.00 0.00 C ATOM 707 SG CYS A 24 6.247 8.201 0.321 1.00 0.00 S ATOM 0 H CYS A 24 5.166 5.184 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 24 4.455 7.975 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.680 6.465 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.309 6.036 -0.727 1.00 0.00 H new