USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 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 4 THR OG1 : rot 180:sc= 0.134 USER MOD Set 1.2: A 7 GLN : amide:sc= -1.1 X(o=-0.97,f=-0.55) USER MOD Single : A 9 MET CE :methyl -148:sc= -0.514 (180deg=-0.828) USER MOD Single : A 11 SER OG : rot 149:sc= 0.538 USER MOD Single : A 12 CYS SG : rot 32:sc= -0.474 USER MOD Single : A 14 HIS : no HD1:sc= -0.414 K(o=-0.41,f=-1.3!) USER MOD Single : A 15 THR OG1 : rot 87:sc= 0.254 USER MOD Single : A 16 MET CE :methyl 170:sc=-0.00241 (180deg=-0.0732) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -79:sc= 0.922 USER MOD Single : A 33 THR OG1 : rot -63:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -2.130 3.421 9.475 1.00 0.42 N ATOM 47 CA THR A 4 -2.343 4.427 8.452 1.00 0.39 C ATOM 48 C THR A 4 -2.128 3.910 7.022 1.00 0.35 C ATOM 49 O THR A 4 -1.392 2.956 6.778 1.00 0.35 O ATOM 50 CB THR A 4 -1.561 5.706 8.750 1.00 0.48 C ATOM 51 OG1 THR A 4 -0.175 5.551 8.544 1.00 0.54 O ATOM 52 CG2 THR A 4 -1.815 6.227 10.166 1.00 0.62 C ATOM 0 HA THR A 4 -3.402 4.683 8.493 1.00 0.39 H new ATOM 0 HB THR A 4 -1.933 6.444 8.039 1.00 0.48 H new ATOM 0 HG1 THR A 4 0.282 6.394 8.746 1.00 0.54 H new ATOM 0 HG21 THR A 4 -1.237 7.137 10.328 1.00 0.62 H new ATOM 0 HG22 THR A 4 -2.876 6.445 10.289 1.00 0.62 H new ATOM 0 HG23 THR A 4 -1.513 5.471 10.891 1.00 0.62 H new ATOM 60 N CYS A 5 -2.746 4.586 6.055 1.00 0.37 N ATOM 61 CA CYS A 5 -2.481 4.362 4.645 1.00 0.35 C ATOM 62 C CYS A 5 -0.981 4.440 4.366 1.00 0.34 C ATOM 63 O CYS A 5 -0.458 3.595 3.647 1.00 0.37 O ATOM 64 CB CYS A 5 -3.248 5.359 3.775 1.00 0.36 C ATOM 65 SG CYS A 5 -2.823 5.257 2.029 1.00 0.39 S ATOM 0 H CYS A 5 -3.446 5.306 6.234 1.00 0.37 H new ATOM 0 HA CYS A 5 -2.829 3.361 4.389 1.00 0.35 H new ATOM 0 HB2 CYS A 5 -4.318 5.185 3.892 1.00 0.36 H new ATOM 0 HB3 CYS A 5 -3.049 6.370 4.132 1.00 0.36 H new ATOM 70 N GLU A 6 -0.277 5.410 4.969 1.00 0.33 N ATOM 71 CA GLU A 6 1.179 5.446 4.859 1.00 0.29 C ATOM 72 C GLU A 6 1.740 4.125 5.350 1.00 0.25 C ATOM 73 O GLU A 6 2.468 3.483 4.613 1.00 0.30 O ATOM 74 CB GLU A 6 1.816 6.576 5.683 1.00 0.35 C ATOM 75 CG GLU A 6 3.324 6.765 5.441 1.00 0.63 C ATOM 76 CD GLU A 6 3.661 7.433 4.126 1.00 2.19 C ATOM 77 OE1 GLU A 6 2.941 8.394 3.765 1.00 2.91 O ATOM 78 OE2 GLU A 6 4.683 7.052 3.513 1.00 3.49 O ATOM 0 H GLU A 6 -0.686 6.162 5.525 1.00 0.33 H new ATOM 0 HA GLU A 6 1.417 5.626 3.811 1.00 0.29 H new ATOM 0 HB2 GLU A 6 1.303 7.510 5.454 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.652 6.374 6.742 1.00 0.35 H new ATOM 0 HG2 GLU A 6 3.740 7.359 6.255 1.00 0.63 H new ATOM 0 HG3 GLU A 6 3.811 5.791 5.476 1.00 0.63 H new ATOM 85 N GLN A 7 1.425 3.740 6.590 1.00 0.24 N ATOM 86 CA GLN A 7 1.926 2.501 7.162 1.00 0.23 C ATOM 87 C GLN A 7 1.767 1.341 6.184 1.00 0.26 C ATOM 88 O GLN A 7 2.728 0.616 5.971 1.00 0.30 O ATOM 89 CB GLN A 7 1.239 2.172 8.481 1.00 0.28 C ATOM 90 CG GLN A 7 1.862 2.704 9.764 1.00 0.49 C ATOM 91 CD GLN A 7 2.152 4.193 9.824 1.00 0.81 C ATOM 92 OE1 GLN A 7 1.546 4.893 10.630 1.00 2.03 O ATOM 93 NE2 GLN A 7 3.060 4.713 9.012 1.00 0.62 N ATOM 0 H GLN A 7 0.822 4.276 7.214 1.00 0.24 H new ATOM 0 HA GLN A 7 2.988 2.647 7.361 1.00 0.23 H new ATOM 0 HB2 GLN A 7 0.216 2.545 8.427 1.00 0.28 H new ATOM 0 HB3 GLN A 7 1.178 1.087 8.564 1.00 0.28 H new ATOM 0 HG2 GLN A 7 1.198 2.455 10.592 1.00 0.49 H new ATOM 0 HG3 GLN A 7 2.797 2.170 9.933 1.00 0.49 H new ATOM 0 HE21 GLN A 7 3.553 4.115 8.349 1.00 0.62 H new ATOM 0 HE22 GLN A 7 3.266 5.711 9.050 1.00 0.62 H new ATOM 102 N ALA A 8 0.590 1.174 5.583 1.00 0.29 N ATOM 103 CA ALA A 8 0.399 0.088 4.626 1.00 0.35 C ATOM 104 C ALA A 8 1.455 0.124 3.505 1.00 0.36 C ATOM 105 O ALA A 8 2.027 -0.905 3.150 1.00 0.45 O ATOM 106 CB ALA A 8 -1.025 0.126 4.064 1.00 0.39 C ATOM 0 H ALA A 8 -0.229 1.763 5.737 1.00 0.29 H new ATOM 0 HA ALA A 8 0.535 -0.858 5.151 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -1.157 -0.688 3.351 1.00 0.39 H new ATOM 0 HB2 ALA A 8 -1.741 0.015 4.879 1.00 0.39 H new ATOM 0 HB3 ALA A 8 -1.193 1.079 3.562 1.00 0.39 H new ATOM 112 N MET A 9 1.730 1.303 2.934 1.00 0.34 N ATOM 113 CA MET A 9 2.773 1.436 1.924 1.00 0.33 C ATOM 114 C MET A 9 4.139 1.110 2.507 1.00 0.25 C ATOM 115 O MET A 9 4.945 0.367 1.948 1.00 0.31 O ATOM 116 CB MET A 9 2.844 2.859 1.345 1.00 0.52 C ATOM 117 CG MET A 9 1.549 3.470 0.839 1.00 1.09 C ATOM 118 SD MET A 9 1.778 5.137 0.180 1.00 0.93 S ATOM 119 CE MET A 9 0.082 5.503 -0.274 1.00 0.74 C ATOM 0 H MET A 9 1.244 2.172 3.157 1.00 0.34 H new ATOM 0 HA MET A 9 2.513 0.734 1.131 1.00 0.33 H new ATOM 0 HB2 MET A 9 3.249 3.516 2.114 1.00 0.52 H new ATOM 0 HB3 MET A 9 3.559 2.853 0.522 1.00 0.52 H new ATOM 0 HG2 MET A 9 1.129 2.831 0.062 1.00 1.09 H new ATOM 0 HG3 MET A 9 0.824 3.501 1.652 1.00 1.09 H new ATOM 0 HE1 MET A 9 0.072 6.155 -1.148 1.00 0.74 H new ATOM 0 HE2 MET A 9 -0.441 4.575 -0.507 1.00 0.74 H new ATOM 0 HE3 MET A 9 -0.417 6.002 0.557 1.00 0.74 H new ATOM 129 N ALA A 10 4.386 1.736 3.641 1.00 0.25 N ATOM 130 CA ALA A 10 5.636 1.767 4.348 1.00 0.32 C ATOM 131 C ALA A 10 6.019 0.376 4.834 1.00 0.33 C ATOM 132 O ALA A 10 7.198 0.083 5.017 1.00 0.47 O ATOM 133 CB ALA A 10 5.455 2.744 5.505 1.00 0.34 C ATOM 0 H ALA A 10 3.662 2.272 4.120 1.00 0.25 H new ATOM 0 HA ALA A 10 6.451 2.093 3.701 1.00 0.32 H new ATOM 0 HB1 ALA A 10 6.380 2.805 6.078 1.00 0.34 H new ATOM 0 HB2 ALA A 10 5.205 3.730 5.113 1.00 0.34 H new ATOM 0 HB3 ALA A 10 4.650 2.396 6.152 1.00 0.34 H new ATOM 139 N SER A 11 5.023 -0.474 5.043 1.00 0.28 N ATOM 140 CA SER A 11 5.248 -1.861 5.417 1.00 0.32 C ATOM 141 C SER A 11 5.476 -2.725 4.179 1.00 0.30 C ATOM 142 O SER A 11 6.058 -3.807 4.277 1.00 0.44 O ATOM 143 CB SER A 11 4.127 -2.385 6.322 1.00 0.42 C ATOM 144 OG SER A 11 2.885 -2.500 5.656 1.00 1.92 O ATOM 0 H SER A 11 4.039 -0.221 4.958 1.00 0.28 H new ATOM 0 HA SER A 11 6.161 -1.918 6.009 1.00 0.32 H new ATOM 0 HB2 SER A 11 4.413 -3.360 6.717 1.00 0.42 H new ATOM 0 HB3 SER A 11 4.014 -1.716 7.175 1.00 0.42 H new ATOM 0 HG SER A 11 2.374 -3.242 6.042 1.00 1.92 H new ATOM 150 N CYS A 12 5.046 -2.256 3.005 1.00 0.31 N ATOM 151 CA CYS A 12 5.069 -3.001 1.758 1.00 0.37 C ATOM 152 C CYS A 12 4.281 -4.292 1.918 1.00 0.40 C ATOM 153 O CYS A 12 4.723 -5.365 1.507 1.00 0.80 O ATOM 154 CB CYS A 12 6.478 -3.142 1.154 1.00 0.74 C ATOM 155 SG CYS A 12 6.875 -1.781 0.035 1.00 2.12 S ATOM 0 H CYS A 12 4.661 -1.317 2.900 1.00 0.31 H new ATOM 0 HA CYS A 12 4.555 -2.425 0.988 1.00 0.37 H new ATOM 0 HB2 CYS A 12 7.214 -3.178 1.957 1.00 0.74 H new ATOM 0 HB3 CYS A 12 6.548 -4.087 0.615 1.00 0.74 H new ATOM 0 HG CYS A 12 6.285 -0.697 0.444 1.00 2.12 H new ATOM 160 N GLU A 13 3.083 -4.164 2.495 1.00 0.33 N ATOM 161 CA GLU A 13 2.098 -5.219 2.659 1.00 0.43 C ATOM 162 C GLU A 13 0.870 -4.896 1.805 1.00 0.34 C ATOM 163 O GLU A 13 -0.095 -4.319 2.305 1.00 0.38 O ATOM 164 CB GLU A 13 1.702 -5.312 4.137 1.00 0.58 C ATOM 165 CG GLU A 13 2.891 -5.655 5.033 1.00 1.43 C ATOM 166 CD GLU A 13 2.416 -5.870 6.450 1.00 1.75 C ATOM 167 OE1 GLU A 13 2.145 -4.875 7.154 1.00 3.06 O ATOM 168 OE2 GLU A 13 2.260 -7.050 6.826 1.00 2.08 O ATOM 0 H GLU A 13 2.765 -3.274 2.877 1.00 0.33 H new ATOM 0 HA GLU A 13 2.515 -6.174 2.340 1.00 0.43 H new ATOM 0 HB2 GLU A 13 1.271 -4.363 4.456 1.00 0.58 H new ATOM 0 HB3 GLU A 13 0.928 -6.070 4.257 1.00 0.58 H new ATOM 0 HG2 GLU A 13 3.388 -6.553 4.666 1.00 1.43 H new ATOM 0 HG3 GLU A 13 3.625 -4.850 5.004 1.00 1.43 H new ATOM 175 N HIS A 14 0.864 -5.307 0.535 1.00 0.31 N ATOM 176 CA HIS A 14 -0.266 -5.067 -0.362 1.00 0.27 C ATOM 177 C HIS A 14 -1.551 -5.572 0.263 1.00 0.25 C ATOM 178 O HIS A 14 -2.636 -5.067 0.002 1.00 0.30 O ATOM 179 CB HIS A 14 -0.043 -5.711 -1.738 1.00 0.33 C ATOM 180 CG HIS A 14 -0.682 -7.067 -1.943 1.00 0.34 C ATOM 181 ND1 HIS A 14 -2.028 -7.321 -2.099 1.00 0.42 N ATOM 182 CD2 HIS A 14 -0.045 -8.272 -1.850 1.00 0.38 C ATOM 183 CE1 HIS A 14 -2.198 -8.653 -2.038 1.00 0.52 C ATOM 184 NE2 HIS A 14 -1.019 -9.281 -1.879 1.00 0.52 N ATOM 0 H HIS A 14 1.637 -5.812 0.103 1.00 0.31 H new ATOM 0 HA HIS A 14 -0.348 -3.991 -0.514 1.00 0.27 H new ATOM 0 HB2 HIS A 14 -0.423 -5.032 -2.501 1.00 0.33 H new ATOM 0 HB3 HIS A 14 1.030 -5.808 -1.903 1.00 0.33 H new ATOM 0 HD2 HIS A 14 1.021 -8.422 -1.768 1.00 0.38 H new ATOM 0 HE1 HIS A 14 -3.153 -9.152 -2.107 1.00 0.52 H new ATOM 0 HE2 HIS A 14 -0.865 -10.286 -1.796 1.00 0.52 H new ATOM 192 N THR A 15 -1.459 -6.619 1.066 1.00 0.25 N ATOM 193 CA THR A 15 -2.624 -7.206 1.663 1.00 0.32 C ATOM 194 C THR A 15 -3.341 -6.164 2.532 1.00 0.34 C ATOM 195 O THR A 15 -4.567 -6.059 2.505 1.00 0.54 O ATOM 196 CB THR A 15 -2.147 -8.424 2.455 1.00 0.45 C ATOM 197 OG1 THR A 15 -1.106 -8.035 3.332 1.00 0.61 O ATOM 198 CG2 THR A 15 -1.544 -9.447 1.495 1.00 0.51 C ATOM 0 H THR A 15 -0.581 -7.074 1.314 1.00 0.25 H new ATOM 0 HA THR A 15 -3.354 -7.530 0.921 1.00 0.32 H new ATOM 0 HB THR A 15 -2.994 -8.840 3.001 1.00 0.45 H new ATOM 0 HG1 THR A 15 -1.491 -7.712 4.173 1.00 0.61 H new ATOM 0 HG21 THR A 15 -1.203 -10.316 2.057 1.00 0.51 H new ATOM 0 HG22 THR A 15 -2.298 -9.756 0.771 1.00 0.51 H new ATOM 0 HG23 THR A 15 -0.699 -9.000 0.970 1.00 0.51 H new ATOM 206 N MET A 16 -2.579 -5.357 3.271 1.00 0.29 N ATOM 207 CA MET A 16 -3.078 -4.354 4.181 1.00 0.33 C ATOM 208 C MET A 16 -3.384 -3.033 3.477 1.00 0.26 C ATOM 209 O MET A 16 -3.792 -2.072 4.126 1.00 0.29 O ATOM 210 CB MET A 16 -2.040 -4.168 5.280 1.00 0.47 C ATOM 211 CG MET A 16 -2.355 -4.992 6.529 1.00 0.76 C ATOM 212 SD MET A 16 -1.945 -6.753 6.481 1.00 1.25 S ATOM 213 CE MET A 16 -3.553 -7.462 6.064 1.00 1.49 C ATOM 0 H MET A 16 -1.560 -5.394 3.243 1.00 0.29 H new ATOM 0 HA MET A 16 -4.025 -4.688 4.604 1.00 0.33 H new ATOM 0 HB2 MET A 16 -1.058 -4.451 4.900 1.00 0.47 H new ATOM 0 HB3 MET A 16 -1.985 -3.113 5.549 1.00 0.47 H new ATOM 0 HG2 MET A 16 -1.827 -4.545 7.371 1.00 0.76 H new ATOM 0 HG3 MET A 16 -3.421 -4.899 6.736 1.00 0.76 H new ATOM 0 HE1 MET A 16 -3.434 -8.518 5.823 1.00 1.49 H new ATOM 0 HE2 MET A 16 -4.228 -7.357 6.913 1.00 1.49 H new ATOM 0 HE3 MET A 16 -3.969 -6.939 5.203 1.00 1.49 H new ATOM 223 N CYS A 17 -3.301 -2.975 2.147 1.00 0.25 N ATOM 224 CA CYS A 17 -3.655 -1.777 1.412 1.00 0.25 C ATOM 225 C CYS A 17 -5.102 -1.338 1.655 1.00 0.27 C ATOM 226 O CYS A 17 -5.472 -0.260 1.212 1.00 0.36 O ATOM 227 CB CYS A 17 -3.415 -2.012 -0.077 1.00 0.33 C ATOM 228 SG CYS A 17 -1.907 -1.329 -0.767 1.00 0.71 S ATOM 0 H CYS A 17 -2.990 -3.751 1.562 1.00 0.25 H new ATOM 0 HA CYS A 17 -3.021 -0.967 1.773 1.00 0.25 H new ATOM 0 HB2 CYS A 17 -3.415 -3.087 -0.256 1.00 0.33 H new ATOM 0 HB3 CYS A 17 -4.259 -1.597 -0.627 1.00 0.33 H new ATOM 233 N GLY A 18 -5.924 -2.123 2.362 1.00 0.34 N ATOM 234 CA GLY A 18 -7.272 -1.716 2.737 1.00 0.40 C ATOM 235 C GLY A 18 -7.270 -0.405 3.529 1.00 0.27 C ATOM 236 O GLY A 18 -8.239 0.358 3.484 1.00 0.39 O ATOM 0 H GLY A 18 -5.668 -3.055 2.687 1.00 0.34 H new ATOM 0 HA2 GLY A 18 -7.879 -1.598 1.839 1.00 0.40 H new ATOM 0 HA3 GLY A 18 -7.736 -2.501 3.334 1.00 0.40 H new ATOM 240 N TYR A 19 -6.186 -0.110 4.251 1.00 0.24 N ATOM 241 CA TYR A 19 -6.068 1.153 4.964 1.00 0.25 C ATOM 242 C TYR A 19 -5.900 2.346 4.025 1.00 0.32 C ATOM 243 O TYR A 19 -5.934 3.484 4.487 1.00 0.83 O ATOM 244 CB TYR A 19 -4.908 1.079 5.955 1.00 0.33 C ATOM 245 CG TYR A 19 -5.065 -0.026 6.979 1.00 0.46 C ATOM 246 CD1 TYR A 19 -6.274 -0.130 7.693 1.00 0.85 C ATOM 247 CD2 TYR A 19 -4.168 -1.106 6.985 1.00 0.66 C ATOM 248 CE1 TYR A 19 -6.610 -1.325 8.349 1.00 1.22 C ATOM 249 CE2 TYR A 19 -4.456 -2.257 7.736 1.00 0.91 C ATOM 250 CZ TYR A 19 -5.703 -2.393 8.362 1.00 1.20 C ATOM 251 OH TYR A 19 -6.064 -3.596 8.892 1.00 1.71 O ATOM 0 H TYR A 19 -5.383 -0.730 4.354 1.00 0.24 H new ATOM 0 HA TYR A 19 -7.001 1.313 5.504 1.00 0.25 H new ATOM 0 HB2 TYR A 19 -3.979 0.927 5.406 1.00 0.33 H new ATOM 0 HB3 TYR A 19 -4.819 2.034 6.472 1.00 0.33 H new ATOM 0 HD1 TYR A 19 -6.947 0.714 7.736 1.00 0.85 H new ATOM 0 HD2 TYR A 19 -3.255 -1.051 6.411 1.00 0.66 H new ATOM 0 HE1 TYR A 19 -7.566 -1.421 8.843 1.00 1.22 H new ATOM 0 HE2 TYR A 19 -3.716 -3.038 7.831 1.00 0.91 H new ATOM 0 HH TYR A 19 -5.315 -4.224 8.818 1.00 1.71 H new ATOM 261 N CYS A 20 -5.727 2.113 2.727 1.00 0.34 N ATOM 262 CA CYS A 20 -5.806 3.112 1.675 1.00 0.30 C ATOM 263 C CYS A 20 -7.080 2.796 0.891 1.00 0.37 C ATOM 264 O CYS A 20 -7.542 1.657 0.923 1.00 0.64 O ATOM 265 CB CYS A 20 -4.586 2.986 0.768 1.00 0.24 C ATOM 266 SG CYS A 20 -2.964 3.238 1.521 1.00 0.33 S ATOM 0 H CYS A 20 -5.519 1.181 2.368 1.00 0.34 H new ATOM 0 HA CYS A 20 -5.828 4.126 2.073 1.00 0.30 H new ATOM 0 HB2 CYS A 20 -4.599 1.992 0.321 1.00 0.24 H new ATOM 0 HB3 CYS A 20 -4.695 3.703 -0.046 1.00 0.24 H new ATOM 271 N GLN A 21 -7.675 3.760 0.187 1.00 0.38 N ATOM 272 CA GLN A 21 -8.874 3.520 -0.614 1.00 0.40 C ATOM 273 C GLN A 21 -8.852 4.411 -1.851 1.00 0.44 C ATOM 274 O GLN A 21 -8.108 5.396 -1.890 1.00 0.61 O ATOM 275 CB GLN A 21 -10.142 3.690 0.233 1.00 0.73 C ATOM 276 CG GLN A 21 -10.434 5.132 0.642 1.00 1.38 C ATOM 277 CD GLN A 21 -11.303 5.169 1.892 1.00 2.04 C ATOM 278 OE1 GLN A 21 -12.466 4.773 1.868 1.00 3.12 O ATOM 279 NE2 GLN A 21 -10.747 5.621 3.000 1.00 2.67 N ATOM 0 H GLN A 21 -7.341 4.723 0.156 1.00 0.38 H new ATOM 0 HA GLN A 21 -8.884 2.487 -0.961 1.00 0.40 H new ATOM 0 HB2 GLN A 21 -10.994 3.304 -0.327 1.00 0.73 H new ATOM 0 HB3 GLN A 21 -10.049 3.081 1.132 1.00 0.73 H new ATOM 0 HG2 GLN A 21 -9.498 5.660 0.827 1.00 1.38 H new ATOM 0 HG3 GLN A 21 -10.937 5.652 -0.173 1.00 1.38 H new ATOM 0 HE21 GLN A 21 -9.779 5.943 2.990 1.00 2.67 H new ATOM 0 HE22 GLN A 21 -11.285 5.648 3.866 1.00 2.67 H new ATOM 288 N GLY A 22 -9.658 4.083 -2.859 1.00 0.50 N ATOM 289 CA GLY A 22 -9.710 4.841 -4.097 1.00 0.60 C ATOM 290 C GLY A 22 -8.326 4.902 -4.746 1.00 0.46 C ATOM 291 O GLY A 22 -7.613 3.898 -4.726 1.00 0.56 O ATOM 0 H GLY A 22 -10.291 3.284 -2.836 1.00 0.50 H new ATOM 0 HA2 GLY A 22 -10.420 4.380 -4.783 1.00 0.60 H new ATOM 0 HA3 GLY A 22 -10.070 5.850 -3.897 1.00 0.60 H new ATOM 295 N PRO A 23 -7.908 6.064 -5.271 1.00 0.38 N ATOM 296 CA PRO A 23 -6.581 6.261 -5.835 1.00 0.38 C ATOM 297 C PRO A 23 -5.485 5.683 -4.950 1.00 0.32 C ATOM 298 O PRO A 23 -4.537 5.054 -5.416 1.00 0.39 O ATOM 299 CB PRO A 23 -6.423 7.779 -5.964 1.00 0.59 C ATOM 300 CG PRO A 23 -7.857 8.265 -6.159 1.00 1.17 C ATOM 301 CD PRO A 23 -8.653 7.311 -5.275 1.00 0.59 C ATOM 0 HA PRO A 23 -6.485 5.746 -6.791 1.00 0.38 H new ATOM 0 HB2 PRO A 23 -5.968 8.213 -5.074 1.00 0.59 H new ATOM 0 HB3 PRO A 23 -5.789 8.047 -6.809 1.00 0.59 H new ATOM 0 HG2 PRO A 23 -7.979 9.303 -5.849 1.00 1.17 H new ATOM 0 HG3 PRO A 23 -8.167 8.205 -7.202 1.00 1.17 H new ATOM 0 HD2 PRO A 23 -8.757 7.708 -4.265 1.00 0.59 H new ATOM 0 HD3 PRO A 23 -9.660 7.164 -5.665 1.00 0.59 H new ATOM 309 N LEU A 24 -5.613 5.919 -3.647 1.00 0.30 N ATOM 310 CA LEU A 24 -4.587 5.549 -2.706 1.00 0.27 C ATOM 311 C LEU A 24 -4.468 4.032 -2.595 1.00 0.21 C ATOM 312 O LEU A 24 -3.376 3.555 -2.307 1.00 0.23 O ATOM 313 CB LEU A 24 -4.860 6.203 -1.357 1.00 0.31 C ATOM 314 CG LEU A 24 -4.326 7.633 -1.333 1.00 0.39 C ATOM 315 CD1 LEU A 24 -4.783 8.250 -0.020 1.00 0.55 C ATOM 316 CD2 LEU A 24 -2.798 7.703 -1.411 1.00 0.38 C ATOM 0 H LEU A 24 -6.427 6.368 -3.227 1.00 0.30 H new ATOM 0 HA LEU A 24 -3.625 5.914 -3.066 1.00 0.27 H new ATOM 0 HB2 LEU A 24 -5.932 6.206 -1.159 1.00 0.31 H new ATOM 0 HB3 LEU A 24 -4.391 5.621 -0.564 1.00 0.31 H new ATOM 0 HG LEU A 24 -4.706 8.164 -2.205 1.00 0.39 H new ATOM 0 HD11 LEU A 24 -4.424 9.277 0.044 1.00 0.55 H new ATOM 0 HD12 LEU A 24 -5.872 8.243 0.026 1.00 0.55 H new ATOM 0 HD13 LEU A 24 -4.381 7.673 0.813 1.00 0.55 H new ATOM 0 HD21 LEU A 24 -2.480 8.745 -1.390 1.00 0.38 H new ATOM 0 HD22 LEU A 24 -2.366 7.174 -0.561 1.00 0.38 H new ATOM 0 HD23 LEU A 24 -2.459 7.239 -2.337 1.00 0.38 H new ATOM 328 N TYR A 25 -5.549 3.276 -2.815 1.00 0.22 N ATOM 329 CA TYR A 25 -5.457 1.822 -2.866 1.00 0.20 C ATOM 330 C TYR A 25 -4.516 1.449 -4.003 1.00 0.19 C ATOM 331 O TYR A 25 -3.520 0.770 -3.800 1.00 0.20 O ATOM 332 CB TYR A 25 -6.852 1.194 -3.049 1.00 0.25 C ATOM 333 CG TYR A 25 -6.890 -0.320 -3.164 1.00 0.35 C ATOM 334 CD1 TYR A 25 -6.330 -1.121 -2.158 1.00 1.29 C ATOM 335 CD2 TYR A 25 -7.520 -0.944 -4.255 1.00 1.95 C ATOM 336 CE1 TYR A 25 -6.154 -2.502 -2.370 1.00 1.12 C ATOM 337 CE2 TYR A 25 -7.340 -2.319 -4.481 1.00 2.21 C ATOM 338 CZ TYR A 25 -6.590 -3.080 -3.574 1.00 0.91 C ATOM 339 OH TYR A 25 -6.371 -4.400 -3.836 1.00 1.31 O ATOM 0 H TYR A 25 -6.488 3.647 -2.959 1.00 0.22 H new ATOM 0 HA TYR A 25 -5.061 1.433 -1.928 1.00 0.20 H new ATOM 0 HB2 TYR A 25 -7.476 1.490 -2.206 1.00 0.25 H new ATOM 0 HB3 TYR A 25 -7.305 1.618 -3.945 1.00 0.25 H new ATOM 0 HD1 TYR A 25 -6.033 -0.678 -1.219 1.00 1.29 H new ATOM 0 HD2 TYR A 25 -8.143 -0.365 -4.921 1.00 1.95 H new ATOM 0 HE1 TYR A 25 -5.687 -3.113 -1.612 1.00 1.12 H new ATOM 0 HE2 TYR A 25 -7.778 -2.788 -5.350 1.00 2.21 H new ATOM 0 HH TYR A 25 -6.742 -4.625 -4.715 1.00 1.31 H new ATOM 349 N MET A 26 -4.776 1.940 -5.209 1.00 0.21 N ATOM 350 CA MET A 26 -3.944 1.585 -6.336 1.00 0.23 C ATOM 351 C MET A 26 -2.515 2.082 -6.131 1.00 0.19 C ATOM 352 O MET A 26 -1.570 1.425 -6.569 1.00 0.23 O ATOM 353 CB MET A 26 -4.597 2.091 -7.621 1.00 0.36 C ATOM 354 CG MET A 26 -5.598 1.036 -8.111 1.00 0.72 C ATOM 355 SD MET A 26 -7.063 0.813 -7.088 1.00 2.50 S ATOM 356 CE MET A 26 -7.661 -0.752 -7.745 1.00 3.07 C ATOM 0 H MET A 26 -5.545 2.575 -5.423 1.00 0.21 H new ATOM 0 HA MET A 26 -3.863 0.502 -6.424 1.00 0.23 H new ATOM 0 HB2 MET A 26 -5.105 3.038 -7.439 1.00 0.36 H new ATOM 0 HB3 MET A 26 -3.839 2.276 -8.383 1.00 0.36 H new ATOM 0 HG2 MET A 26 -5.918 1.306 -9.117 1.00 0.72 H new ATOM 0 HG3 MET A 26 -5.081 0.079 -8.186 1.00 0.72 H new ATOM 0 HE1 MET A 26 -8.571 -1.043 -7.220 1.00 3.07 H new ATOM 0 HE2 MET A 26 -7.874 -0.643 -8.808 1.00 3.07 H new ATOM 0 HE3 MET A 26 -6.900 -1.520 -7.605 1.00 3.07 H new ATOM 366 N THR A 27 -2.348 3.215 -5.450 1.00 0.20 N ATOM 367 CA THR A 27 -1.029 3.788 -5.253 1.00 0.24 C ATOM 368 C THR A 27 -0.258 2.890 -4.291 1.00 0.21 C ATOM 369 O THR A 27 0.825 2.400 -4.608 1.00 0.22 O ATOM 370 CB THR A 27 -1.158 5.221 -4.735 1.00 0.36 C ATOM 371 OG1 THR A 27 -1.369 6.095 -5.826 1.00 0.53 O ATOM 372 CG2 THR A 27 0.119 5.742 -4.058 1.00 0.41 C ATOM 0 H THR A 27 -3.109 3.748 -5.029 1.00 0.20 H new ATOM 0 HA THR A 27 -0.479 3.840 -6.193 1.00 0.24 H new ATOM 0 HB THR A 27 -1.979 5.199 -4.018 1.00 0.36 H new ATOM 0 HG1 THR A 27 -1.454 7.014 -5.497 1.00 0.53 H new ATOM 0 HG21 THR A 27 -0.042 6.764 -3.714 1.00 0.41 H new ATOM 0 HG22 THR A 27 0.364 5.107 -3.207 1.00 0.41 H new ATOM 0 HG23 THR A 27 0.942 5.725 -4.772 1.00 0.41 H new ATOM 380 N CYS A 28 -0.821 2.662 -3.104 1.00 0.21 N ATOM 381 CA CYS A 28 -0.204 1.756 -2.159 1.00 0.22 C ATOM 382 C CYS A 28 0.011 0.399 -2.804 1.00 0.20 C ATOM 383 O CYS A 28 1.006 -0.232 -2.488 1.00 0.23 O ATOM 384 CB CYS A 28 -1.015 1.660 -0.866 1.00 0.27 C ATOM 385 SG CYS A 28 -2.492 0.653 -0.940 1.00 1.05 S ATOM 0 H CYS A 28 -1.691 3.089 -2.785 1.00 0.21 H new ATOM 0 HA CYS A 28 0.772 2.152 -1.881 1.00 0.22 H new ATOM 0 HB2 CYS A 28 -0.368 1.264 -0.083 1.00 0.27 H new ATOM 0 HB3 CYS A 28 -1.301 2.668 -0.564 1.00 0.27 H new ATOM 390 N ILE A 29 -0.843 -0.054 -3.726 1.00 0.19 N ATOM 391 CA ILE A 29 -0.602 -1.309 -4.394 1.00 0.20 C ATOM 392 C ILE A 29 0.691 -1.209 -5.181 1.00 0.22 C ATOM 393 O ILE A 29 1.603 -1.996 -4.959 1.00 0.22 O ATOM 394 CB ILE A 29 -1.788 -1.773 -5.253 1.00 0.23 C ATOM 395 CG1 ILE A 29 -2.954 -2.312 -4.407 1.00 0.24 C ATOM 396 CG2 ILE A 29 -1.308 -2.860 -6.220 1.00 0.28 C ATOM 397 CD1 ILE A 29 -2.612 -3.570 -3.610 1.00 0.25 C ATOM 0 H ILE A 29 -1.692 0.431 -4.015 1.00 0.19 H new ATOM 0 HA ILE A 29 -0.495 -2.088 -3.639 1.00 0.20 H new ATOM 0 HB ILE A 29 -2.162 -0.907 -5.799 1.00 0.23 H new ATOM 0 HG12 ILE A 29 -3.279 -1.534 -3.717 1.00 0.24 H new ATOM 0 HG13 ILE A 29 -3.797 -2.528 -5.064 1.00 0.24 H new ATOM 0 HG21 ILE A 29 -2.144 -3.196 -6.834 1.00 0.28 H new ATOM 0 HG22 ILE A 29 -0.525 -2.456 -6.862 1.00 0.28 H new ATOM 0 HG23 ILE A 29 -0.913 -3.703 -5.653 1.00 0.28 H new ATOM 0 HD11 ILE A 29 -3.485 -3.888 -3.040 1.00 0.25 H new ATOM 0 HD12 ILE A 29 -2.316 -4.365 -4.294 1.00 0.25 H new ATOM 0 HD13 ILE A 29 -1.791 -3.356 -2.926 1.00 0.25 H new ATOM 409 N GLY A 30 0.766 -0.236 -6.083 1.00 0.26 N ATOM 410 CA GLY A 30 1.947 0.059 -6.877 1.00 0.36 C ATOM 411 C GLY A 30 3.216 -0.042 -6.038 1.00 0.38 C ATOM 412 O GLY A 30 4.200 -0.645 -6.457 1.00 0.64 O ATOM 0 H GLY A 30 -0.017 0.385 -6.285 1.00 0.26 H new ATOM 0 HA2 GLY A 30 2.007 -0.634 -7.716 1.00 0.36 H new ATOM 0 HA3 GLY A 30 1.865 1.061 -7.297 1.00 0.36 H new ATOM 416 N ILE A 31 3.179 0.528 -4.836 1.00 0.32 N ATOM 417 CA ILE A 31 4.337 0.551 -3.958 1.00 0.38 C ATOM 418 C ILE A 31 4.533 -0.859 -3.390 1.00 0.35 C ATOM 419 O ILE A 31 5.579 -1.476 -3.538 1.00 0.43 O ATOM 420 CB ILE A 31 4.082 1.596 -2.851 1.00 0.43 C ATOM 421 CG1 ILE A 31 4.448 2.984 -3.407 1.00 0.54 C ATOM 422 CG2 ILE A 31 4.993 1.302 -1.646 1.00 0.42 C ATOM 423 CD1 ILE A 31 3.914 4.136 -2.551 1.00 0.62 C ATOM 0 H ILE A 31 2.352 0.982 -4.449 1.00 0.32 H new ATOM 0 HA ILE A 31 5.248 0.834 -4.486 1.00 0.38 H new ATOM 0 HB ILE A 31 3.038 1.561 -2.541 1.00 0.43 H new ATOM 0 HG12 ILE A 31 5.533 3.065 -3.478 1.00 0.54 H new ATOM 0 HG13 ILE A 31 4.054 3.079 -4.419 1.00 0.54 H new ATOM 0 HG21 ILE A 31 4.812 2.040 -0.865 1.00 0.42 H new ATOM 0 HG22 ILE A 31 4.777 0.306 -1.261 1.00 0.42 H new ATOM 0 HG23 ILE A 31 6.036 1.352 -1.958 1.00 0.42 H new ATOM 0 HD11 ILE A 31 4.206 5.087 -2.997 1.00 0.62 H new ATOM 0 HD12 ILE A 31 2.827 4.078 -2.500 1.00 0.62 H new ATOM 0 HD13 ILE A 31 4.328 4.065 -1.545 1.00 0.62 H new ATOM 435 N THR A 32 3.540 -1.377 -2.681 1.00 0.27 N ATOM 436 CA THR A 32 3.684 -2.599 -1.906 1.00 0.27 C ATOM 437 C THR A 32 3.930 -3.840 -2.748 1.00 0.31 C ATOM 438 O THR A 32 4.461 -4.831 -2.245 1.00 0.61 O ATOM 439 CB THR A 32 2.449 -2.802 -1.040 1.00 0.26 C ATOM 440 OG1 THR A 32 1.289 -2.860 -1.839 1.00 0.27 O ATOM 441 CG2 THR A 32 2.321 -1.666 -0.031 1.00 0.31 C ATOM 0 H THR A 32 2.611 -0.960 -2.628 1.00 0.27 H new ATOM 0 HA THR A 32 4.574 -2.469 -1.290 1.00 0.27 H new ATOM 0 HB THR A 32 2.556 -3.746 -0.506 1.00 0.26 H new ATOM 0 HG1 THR A 32 1.025 -1.953 -2.098 1.00 0.27 H new ATOM 0 HG21 THR A 32 1.434 -1.823 0.583 1.00 0.31 H new ATOM 0 HG22 THR A 32 3.204 -1.645 0.607 1.00 0.31 H new ATOM 0 HG23 THR A 32 2.233 -0.717 -0.560 1.00 0.31 H new ATOM 449 N THR A 33 3.475 -3.815 -3.993 1.00 0.31 N ATOM 450 CA THR A 33 3.648 -4.913 -4.914 1.00 0.34 C ATOM 451 C THR A 33 4.877 -4.651 -5.796 1.00 0.41 C ATOM 452 O THR A 33 5.189 -5.483 -6.650 1.00 0.50 O ATOM 453 CB THR A 33 2.321 -5.210 -5.637 1.00 0.30 C ATOM 454 OG1 THR A 33 1.969 -4.207 -6.569 1.00 0.30 O ATOM 455 CG2 THR A 33 1.190 -5.361 -4.621 1.00 0.31 C ATOM 0 H THR A 33 2.972 -3.021 -4.389 1.00 0.31 H new ATOM 0 HA THR A 33 3.877 -5.847 -4.401 1.00 0.34 H new ATOM 0 HB THR A 33 2.469 -6.140 -6.187 1.00 0.30 H new ATOM 0 HG1 THR A 33 1.827 -3.359 -6.099 1.00 0.30 H new ATOM 0 HG21 THR A 33 0.257 -5.571 -5.144 1.00 0.31 H new ATOM 0 HG22 THR A 33 1.418 -6.183 -3.942 1.00 0.31 H new ATOM 0 HG23 THR A 33 1.087 -4.437 -4.051 1.00 0.31 H new ATOM 463 N ASP A 34 5.597 -3.537 -5.577 1.00 0.42 N ATOM 464 CA ASP A 34 6.847 -3.281 -6.292 1.00 0.51 C ATOM 465 C ASP A 34 7.864 -4.370 -5.937 1.00 0.34 C ATOM 466 O ASP A 34 8.192 -4.506 -4.753 1.00 0.44 O ATOM 467 CB ASP A 34 7.425 -1.913 -5.893 1.00 0.88 C ATOM 468 CG ASP A 34 8.793 -1.649 -6.477 1.00 1.32 C ATOM 469 OD1 ASP A 34 9.030 -2.092 -7.620 1.00 1.71 O ATOM 470 OD2 ASP A 34 9.575 -0.941 -5.807 1.00 2.60 O ATOM 0 H ASP A 34 5.332 -2.808 -4.915 1.00 0.42 H new ATOM 0 HA ASP A 34 6.645 -3.285 -7.363 1.00 0.51 H new ATOM 0 HB2 ASP A 34 6.741 -1.129 -6.218 1.00 0.88 H new ATOM 0 HB3 ASP A 34 7.484 -1.854 -4.806 1.00 0.88 H new