USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 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 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -0.161 USER MOD Set 2.2: A 7 GLN : amide:sc= -1.22 X(o=-1.4,f=-0.89) USER MOD Single : A 9 MET CE :methyl -176:sc= -0.591 (180deg=-0.64) USER MOD Single : A 11 SER OG : rot 83:sc= 1.21 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.629 K(o=-0.63,f=-1.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00093 USER MOD Single : A 21 GLN : amide:sc= -0.148 X(o=-0.15,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 -76:sc= 1.24 USER MOD Single : A 33 THR OG1 : rot -59:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -2.086 3.451 9.168 1.00 0.41 N ATOM 47 CA THR A 4 -2.301 4.422 8.119 1.00 0.39 C ATOM 48 C THR A 4 -1.986 3.838 6.749 1.00 0.37 C ATOM 49 O THR A 4 -1.282 2.837 6.614 1.00 0.34 O ATOM 50 CB THR A 4 -1.466 5.657 8.423 1.00 0.39 C ATOM 51 OG1 THR A 4 -0.093 5.374 8.320 1.00 0.49 O ATOM 52 CG2 THR A 4 -1.787 6.189 9.822 1.00 0.51 C ATOM 0 HA THR A 4 -3.353 4.705 8.089 1.00 0.39 H new ATOM 0 HB THR A 4 -1.717 6.421 7.687 1.00 0.39 H new ATOM 0 HG1 THR A 4 0.424 6.183 8.519 1.00 0.49 H new ATOM 0 HG21 THR A 4 -1.181 7.072 10.023 1.00 0.51 H new ATOM 0 HG22 THR A 4 -2.843 6.453 9.877 1.00 0.51 H new ATOM 0 HG23 THR A 4 -1.566 5.421 10.563 1.00 0.51 H new ATOM 60 N CYS A 5 -2.494 4.503 5.718 1.00 0.44 N ATOM 61 CA CYS A 5 -2.130 4.230 4.344 1.00 0.45 C ATOM 62 C CYS A 5 -0.616 4.259 4.159 1.00 0.43 C ATOM 63 O CYS A 5 -0.057 3.350 3.541 1.00 0.44 O ATOM 64 CB CYS A 5 -2.777 5.255 3.422 1.00 0.56 C ATOM 65 SG CYS A 5 -2.227 5.046 1.722 1.00 0.60 S ATOM 0 H CYS A 5 -3.177 5.254 5.820 1.00 0.44 H new ATOM 0 HA CYS A 5 -2.488 3.232 4.092 1.00 0.45 H new ATOM 0 HB2 CYS A 5 -3.862 5.157 3.470 1.00 0.56 H new ATOM 0 HB3 CYS A 5 -2.532 6.261 3.764 1.00 0.56 H new ATOM 70 N GLU A 6 0.047 5.280 4.720 1.00 0.43 N ATOM 71 CA GLU A 6 1.504 5.339 4.646 1.00 0.45 C ATOM 72 C GLU A 6 2.054 4.085 5.275 1.00 0.39 C ATOM 73 O GLU A 6 2.842 3.396 4.651 1.00 0.43 O ATOM 74 CB GLU A 6 2.108 6.570 5.331 1.00 0.61 C ATOM 75 CG GLU A 6 3.646 6.625 5.284 1.00 0.84 C ATOM 76 CD GLU A 6 4.182 6.715 3.871 1.00 2.59 C ATOM 77 OE1 GLU A 6 3.947 7.751 3.214 1.00 3.23 O ATOM 78 OE2 GLU A 6 4.842 5.773 3.398 1.00 4.04 O ATOM 0 H GLU A 6 -0.393 6.055 5.217 1.00 0.43 H new ATOM 0 HA GLU A 6 1.779 5.419 3.594 1.00 0.45 H new ATOM 0 HB2 GLU A 6 1.709 7.468 4.859 1.00 0.61 H new ATOM 0 HB3 GLU A 6 1.786 6.587 6.372 1.00 0.61 H new ATOM 0 HG2 GLU A 6 3.993 7.486 5.856 1.00 0.84 H new ATOM 0 HG3 GLU A 6 4.053 5.737 5.767 1.00 0.84 H new ATOM 85 N GLN A 7 1.646 3.785 6.505 1.00 0.36 N ATOM 86 CA GLN A 7 2.121 2.594 7.172 1.00 0.32 C ATOM 87 C GLN A 7 1.973 1.367 6.269 1.00 0.32 C ATOM 88 O GLN A 7 2.955 0.664 6.092 1.00 0.37 O ATOM 89 CB GLN A 7 1.406 2.402 8.502 1.00 0.35 C ATOM 90 CG GLN A 7 2.108 2.982 9.723 1.00 0.48 C ATOM 91 CD GLN A 7 2.152 4.501 9.827 1.00 0.90 C ATOM 92 OE1 GLN A 7 1.643 5.055 10.801 1.00 2.07 O ATOM 93 NE2 GLN A 7 2.786 5.195 8.895 1.00 0.66 N ATOM 0 H GLN A 7 0.994 4.349 7.049 1.00 0.36 H new ATOM 0 HA GLN A 7 3.183 2.717 7.383 1.00 0.32 H new ATOM 0 HB2 GLN A 7 0.416 2.851 8.428 1.00 0.35 H new ATOM 0 HB3 GLN A 7 1.260 1.334 8.664 1.00 0.35 H new ATOM 0 HG2 GLN A 7 1.617 2.594 10.615 1.00 0.48 H new ATOM 0 HG3 GLN A 7 3.132 2.610 9.736 1.00 0.48 H new ATOM 0 HE21 GLN A 7 3.201 4.716 8.096 1.00 0.66 H new ATOM 0 HE22 GLN A 7 2.860 6.209 8.976 1.00 0.66 H new ATOM 102 N ALA A 8 0.809 1.099 5.676 1.00 0.31 N ATOM 103 CA ALA A 8 0.647 -0.103 4.855 1.00 0.37 C ATOM 104 C ALA A 8 1.712 -0.162 3.752 1.00 0.36 C ATOM 105 O ALA A 8 2.399 -1.162 3.554 1.00 0.42 O ATOM 106 CB ALA A 8 -0.748 -0.136 4.231 1.00 0.41 C ATOM 0 H ALA A 8 -0.022 1.686 5.746 1.00 0.31 H new ATOM 0 HA ALA A 8 0.770 -0.972 5.502 1.00 0.37 H new ATOM 0 HB1 ALA A 8 -0.854 -1.035 3.624 1.00 0.41 H new ATOM 0 HB2 ALA A 8 -1.500 -0.141 5.020 1.00 0.41 H new ATOM 0 HB3 ALA A 8 -0.887 0.744 3.603 1.00 0.41 H new ATOM 112 N MET A 9 1.864 0.949 3.040 1.00 0.33 N ATOM 113 CA MET A 9 2.782 1.111 1.924 1.00 0.31 C ATOM 114 C MET A 9 4.241 1.010 2.372 1.00 0.29 C ATOM 115 O MET A 9 5.086 0.417 1.703 1.00 0.42 O ATOM 116 CB MET A 9 2.451 2.476 1.338 1.00 0.46 C ATOM 117 CG MET A 9 3.081 2.780 -0.016 1.00 1.51 C ATOM 118 SD MET A 9 2.805 4.483 -0.569 1.00 1.27 S ATOM 119 CE MET A 9 1.003 4.600 -0.514 1.00 1.01 C ATOM 0 H MET A 9 1.328 1.795 3.234 1.00 0.33 H new ATOM 0 HA MET A 9 2.667 0.321 1.182 1.00 0.31 H new ATOM 0 HB2 MET A 9 1.368 2.558 1.242 1.00 0.46 H new ATOM 0 HB3 MET A 9 2.767 3.242 2.046 1.00 0.46 H new ATOM 0 HG2 MET A 9 4.153 2.593 0.040 1.00 1.51 H new ATOM 0 HG3 MET A 9 2.676 2.094 -0.760 1.00 1.51 H new ATOM 0 HE1 MET A 9 0.690 5.571 -0.897 1.00 1.01 H new ATOM 0 HE2 MET A 9 0.568 3.811 -1.127 1.00 1.01 H new ATOM 0 HE3 MET A 9 0.662 4.489 0.515 1.00 1.01 H new ATOM 129 N ALA A 10 4.533 1.608 3.518 1.00 0.29 N ATOM 130 CA ALA A 10 5.803 1.589 4.213 1.00 0.34 C ATOM 131 C ALA A 10 6.103 0.170 4.702 1.00 0.34 C ATOM 132 O ALA A 10 7.259 -0.240 4.758 1.00 0.46 O ATOM 133 CB ALA A 10 5.722 2.622 5.340 1.00 0.36 C ATOM 0 H ALA A 10 3.835 2.158 4.019 1.00 0.29 H new ATOM 0 HA ALA A 10 6.634 1.860 3.561 1.00 0.34 H new ATOM 0 HB1 ALA A 10 6.664 2.637 5.888 1.00 0.36 H new ATOM 0 HB2 ALA A 10 5.533 3.608 4.917 1.00 0.36 H new ATOM 0 HB3 ALA A 10 4.911 2.357 6.019 1.00 0.36 H new ATOM 139 N SER A 11 5.050 -0.578 5.024 1.00 0.29 N ATOM 140 CA SER A 11 5.102 -1.977 5.418 1.00 0.40 C ATOM 141 C SER A 11 5.106 -2.888 4.187 1.00 0.48 C ATOM 142 O SER A 11 5.379 -4.080 4.324 1.00 0.67 O ATOM 143 CB SER A 11 3.930 -2.307 6.355 1.00 0.51 C ATOM 144 OG SER A 11 3.914 -1.432 7.466 1.00 1.58 O ATOM 0 H SER A 11 4.100 -0.207 5.016 1.00 0.29 H new ATOM 0 HA SER A 11 6.031 -2.155 5.960 1.00 0.40 H new ATOM 0 HB2 SER A 11 2.989 -2.228 5.810 1.00 0.51 H new ATOM 0 HB3 SER A 11 4.013 -3.338 6.699 1.00 0.51 H new ATOM 0 HG SER A 11 3.465 -0.597 7.218 1.00 1.58 H new ATOM 150 N CYS A 12 4.803 -2.371 2.989 1.00 0.41 N ATOM 151 CA CYS A 12 4.990 -3.097 1.738 1.00 0.36 C ATOM 152 C CYS A 12 4.054 -4.303 1.639 1.00 0.41 C ATOM 153 O CYS A 12 4.287 -5.191 0.821 1.00 0.70 O ATOM 154 CB CYS A 12 6.459 -3.497 1.514 1.00 0.56 C ATOM 155 SG CYS A 12 7.639 -2.146 1.339 1.00 2.21 S ATOM 0 H CYS A 12 4.420 -1.434 2.866 1.00 0.41 H new ATOM 0 HA CYS A 12 4.723 -2.412 0.933 1.00 0.36 H new ATOM 0 HB2 CYS A 12 6.775 -4.120 2.351 1.00 0.56 H new ATOM 0 HB3 CYS A 12 6.512 -4.115 0.618 1.00 0.56 H new ATOM 0 HG CYS A 12 8.831 -2.632 1.159 1.00 2.21 H new ATOM 160 N GLU A 13 2.980 -4.335 2.432 1.00 0.44 N ATOM 161 CA GLU A 13 2.000 -5.408 2.434 1.00 0.65 C ATOM 162 C GLU A 13 0.780 -4.975 1.619 1.00 0.48 C ATOM 163 O GLU A 13 -0.089 -4.255 2.112 1.00 0.43 O ATOM 164 CB GLU A 13 1.650 -5.829 3.870 1.00 1.00 C ATOM 165 CG GLU A 13 1.681 -4.711 4.920 1.00 1.32 C ATOM 166 CD GLU A 13 1.312 -5.272 6.278 1.00 2.00 C ATOM 167 OE1 GLU A 13 2.008 -6.219 6.701 1.00 2.41 O ATOM 168 OE2 GLU A 13 0.353 -4.776 6.897 1.00 3.25 O ATOM 0 H GLU A 13 2.769 -3.596 3.103 1.00 0.44 H new ATOM 0 HA GLU A 13 2.417 -6.296 1.959 1.00 0.65 H new ATOM 0 HB2 GLU A 13 0.653 -6.271 3.866 1.00 1.00 H new ATOM 0 HB3 GLU A 13 2.344 -6.611 4.179 1.00 1.00 H new ATOM 0 HG2 GLU A 13 2.674 -4.264 4.959 1.00 1.32 H new ATOM 0 HG3 GLU A 13 0.985 -3.919 4.642 1.00 1.32 H new ATOM 175 N HIS A 14 0.688 -5.437 0.371 1.00 0.50 N ATOM 176 CA HIS A 14 -0.470 -5.177 -0.476 1.00 0.44 C ATOM 177 C HIS A 14 -1.721 -5.682 0.227 1.00 0.35 C ATOM 178 O HIS A 14 -2.825 -5.183 0.014 1.00 0.39 O ATOM 179 CB HIS A 14 -0.309 -5.839 -1.856 1.00 0.56 C ATOM 180 CG HIS A 14 -1.036 -7.150 -2.054 1.00 0.59 C ATOM 181 ND1 HIS A 14 -2.404 -7.340 -2.087 1.00 0.62 N ATOM 182 CD2 HIS A 14 -0.451 -8.379 -2.166 1.00 0.69 C ATOM 183 CE1 HIS A 14 -2.630 -8.659 -2.174 1.00 0.70 C ATOM 184 NE2 HIS A 14 -1.472 -9.332 -2.269 1.00 0.75 N ATOM 0 H HIS A 14 1.412 -5.999 -0.077 1.00 0.50 H new ATOM 0 HA HIS A 14 -0.557 -4.103 -0.643 1.00 0.44 H new ATOM 0 HB2 HIS A 14 -0.654 -5.137 -2.615 1.00 0.56 H new ATOM 0 HB3 HIS A 14 0.753 -6.005 -2.035 1.00 0.56 H new ATOM 0 HD2 HIS A 14 0.610 -8.580 -2.174 1.00 0.69 H new ATOM 0 HE1 HIS A 14 -3.608 -9.117 -2.168 1.00 0.70 H new ATOM 0 HE2 HIS A 14 -1.358 -10.338 -2.392 1.00 0.75 H new ATOM 192 N THR A 15 -1.567 -6.741 1.009 1.00 0.33 N ATOM 193 CA THR A 15 -2.665 -7.409 1.654 1.00 0.36 C ATOM 194 C THR A 15 -3.407 -6.449 2.589 1.00 0.39 C ATOM 195 O THR A 15 -4.601 -6.631 2.839 1.00 0.68 O ATOM 196 CB THR A 15 -2.095 -8.628 2.382 1.00 0.47 C ATOM 197 OG1 THR A 15 -1.102 -8.208 3.294 1.00 0.59 O ATOM 198 CG2 THR A 15 -1.414 -9.584 1.401 1.00 0.54 C ATOM 0 H THR A 15 -0.658 -7.159 1.210 1.00 0.33 H new ATOM 0 HA THR A 15 -3.406 -7.744 0.929 1.00 0.36 H new ATOM 0 HB THR A 15 -2.923 -9.129 2.885 1.00 0.47 H new ATOM 0 HG1 THR A 15 -0.737 -8.988 3.762 1.00 0.59 H new ATOM 0 HG21 THR A 15 -1.018 -10.442 1.945 1.00 0.54 H new ATOM 0 HG22 THR A 15 -2.140 -9.926 0.663 1.00 0.54 H new ATOM 0 HG23 THR A 15 -0.599 -9.067 0.895 1.00 0.54 H new ATOM 206 N MET A 16 -2.720 -5.414 3.085 1.00 0.32 N ATOM 207 CA MET A 16 -3.242 -4.413 3.986 1.00 0.31 C ATOM 208 C MET A 16 -3.425 -3.069 3.289 1.00 0.27 C ATOM 209 O MET A 16 -3.649 -2.047 3.938 1.00 0.35 O ATOM 210 CB MET A 16 -2.294 -4.340 5.177 1.00 0.40 C ATOM 211 CG MET A 16 -2.925 -5.124 6.330 1.00 0.59 C ATOM 212 SD MET A 16 -3.371 -6.843 5.988 1.00 1.04 S ATOM 213 CE MET A 16 -4.849 -6.959 7.018 1.00 1.91 C ATOM 0 H MET A 16 -1.740 -5.255 2.850 1.00 0.32 H new ATOM 0 HA MET A 16 -4.239 -4.686 4.332 1.00 0.31 H new ATOM 0 HB2 MET A 16 -1.322 -4.760 4.917 1.00 0.40 H new ATOM 0 HB3 MET A 16 -2.126 -3.303 5.468 1.00 0.40 H new ATOM 0 HG2 MET A 16 -2.231 -5.112 7.171 1.00 0.59 H new ATOM 0 HG3 MET A 16 -3.823 -4.596 6.651 1.00 0.59 H new ATOM 0 HE1 MET A 16 -5.271 -7.961 6.937 1.00 1.91 H new ATOM 0 HE2 MET A 16 -4.585 -6.759 8.057 1.00 1.91 H new ATOM 0 HE3 MET A 16 -5.584 -6.227 6.683 1.00 1.91 H new ATOM 223 N CYS A 17 -3.448 -3.060 1.956 1.00 0.30 N ATOM 224 CA CYS A 17 -3.705 -1.842 1.215 1.00 0.29 C ATOM 225 C CYS A 17 -5.056 -1.231 1.578 1.00 0.23 C ATOM 226 O CYS A 17 -5.281 -0.064 1.285 1.00 0.27 O ATOM 227 CB CYS A 17 -3.622 -2.118 -0.284 1.00 0.44 C ATOM 228 SG CYS A 17 -2.115 -1.527 -1.065 1.00 0.72 S ATOM 0 H CYS A 17 -3.291 -3.884 1.376 1.00 0.30 H new ATOM 0 HA CYS A 17 -2.940 -1.115 1.487 1.00 0.29 H new ATOM 0 HB2 CYS A 17 -3.705 -3.192 -0.448 1.00 0.44 H new ATOM 0 HB3 CYS A 17 -4.477 -1.654 -0.775 1.00 0.44 H new ATOM 233 N GLY A 18 -5.953 -1.978 2.229 1.00 0.28 N ATOM 234 CA GLY A 18 -7.247 -1.469 2.641 1.00 0.37 C ATOM 235 C GLY A 18 -7.144 -0.313 3.634 1.00 0.34 C ATOM 236 O GLY A 18 -8.133 0.390 3.835 1.00 0.49 O ATOM 0 H GLY A 18 -5.794 -2.953 2.481 1.00 0.28 H new ATOM 0 HA2 GLY A 18 -7.798 -1.137 1.761 1.00 0.37 H new ATOM 0 HA3 GLY A 18 -7.823 -2.278 3.091 1.00 0.37 H new ATOM 240 N TYR A 19 -5.991 -0.096 4.276 1.00 0.30 N ATOM 241 CA TYR A 19 -5.781 1.113 5.058 1.00 0.41 C ATOM 242 C TYR A 19 -5.764 2.337 4.130 1.00 0.44 C ATOM 243 O TYR A 19 -6.323 3.386 4.460 1.00 0.54 O ATOM 244 CB TYR A 19 -4.493 0.968 5.879 1.00 0.48 C ATOM 245 CG TYR A 19 -4.507 -0.188 6.871 1.00 0.66 C ATOM 246 CD1 TYR A 19 -5.622 -0.390 7.704 1.00 0.95 C ATOM 247 CD2 TYR A 19 -3.485 -1.152 6.864 1.00 0.91 C ATOM 248 CE1 TYR A 19 -5.745 -1.569 8.464 1.00 1.25 C ATOM 249 CE2 TYR A 19 -3.539 -2.250 7.735 1.00 1.14 C ATOM 250 CZ TYR A 19 -4.673 -2.468 8.525 1.00 1.24 C ATOM 251 OH TYR A 19 -4.766 -3.604 9.279 1.00 1.59 O ATOM 0 H TYR A 19 -5.199 -0.739 4.266 1.00 0.30 H new ATOM 0 HA TYR A 19 -6.600 1.262 5.761 1.00 0.41 H new ATOM 0 HB2 TYR A 19 -3.654 0.835 5.196 1.00 0.48 H new ATOM 0 HB3 TYR A 19 -4.317 1.896 6.423 1.00 0.48 H new ATOM 0 HD1 TYR A 19 -6.391 0.366 7.761 1.00 0.95 H new ATOM 0 HD2 TYR A 19 -2.653 -1.047 6.184 1.00 0.91 H new ATOM 0 HE1 TYR A 19 -6.661 -1.779 8.997 1.00 1.25 H new ATOM 0 HE2 TYR A 19 -2.702 -2.930 7.796 1.00 1.14 H new ATOM 0 HH TYR A 19 -3.932 -4.114 9.207 1.00 1.59 H new ATOM 261 N CYS A 20 -5.178 2.197 2.940 1.00 0.43 N ATOM 262 CA CYS A 20 -5.347 3.145 1.842 1.00 0.38 C ATOM 263 C CYS A 20 -6.746 2.938 1.271 1.00 0.44 C ATOM 264 O CYS A 20 -7.494 2.072 1.723 1.00 0.78 O ATOM 265 CB CYS A 20 -4.279 2.925 0.766 1.00 0.29 C ATOM 266 SG CYS A 20 -2.574 3.035 1.330 1.00 0.40 S ATOM 0 H CYS A 20 -4.567 1.413 2.711 1.00 0.43 H new ATOM 0 HA CYS A 20 -5.232 4.168 2.200 1.00 0.38 H new ATOM 0 HB2 CYS A 20 -4.433 1.942 0.322 1.00 0.29 H new ATOM 0 HB3 CYS A 20 -4.429 3.659 -0.025 1.00 0.29 H new ATOM 271 N GLN A 21 -7.139 3.754 0.301 1.00 0.39 N ATOM 272 CA GLN A 21 -8.440 3.645 -0.332 1.00 0.40 C ATOM 273 C GLN A 21 -8.405 4.426 -1.632 1.00 0.44 C ATOM 274 O GLN A 21 -7.404 5.074 -1.927 1.00 0.59 O ATOM 275 CB GLN A 21 -9.534 4.177 0.596 1.00 0.59 C ATOM 276 CG GLN A 21 -9.340 5.660 0.943 1.00 1.25 C ATOM 277 CD GLN A 21 -10.580 6.220 1.614 1.00 1.97 C ATOM 278 OE1 GLN A 21 -10.516 6.744 2.722 1.00 2.89 O ATOM 279 NE2 GLN A 21 -11.726 6.133 0.954 1.00 3.15 N ATOM 0 H GLN A 21 -6.561 4.510 -0.067 1.00 0.39 H new ATOM 0 HA GLN A 21 -8.668 2.600 -0.539 1.00 0.40 H new ATOM 0 HB2 GLN A 21 -10.506 4.042 0.121 1.00 0.59 H new ATOM 0 HB3 GLN A 21 -9.544 3.590 1.515 1.00 0.59 H new ATOM 0 HG2 GLN A 21 -8.480 5.775 1.603 1.00 1.25 H new ATOM 0 HG3 GLN A 21 -9.124 6.226 0.037 1.00 1.25 H new ATOM 0 HE21 GLN A 21 -11.753 5.693 0.034 1.00 3.15 H new ATOM 0 HE22 GLN A 21 -12.581 6.506 1.366 1.00 3.15 H new ATOM 288 N GLY A 22 -9.506 4.436 -2.370 1.00 0.67 N ATOM 289 CA GLY A 22 -9.673 5.331 -3.500 1.00 0.98 C ATOM 290 C GLY A 22 -8.491 5.212 -4.468 1.00 0.72 C ATOM 291 O GLY A 22 -8.096 4.092 -4.804 1.00 0.81 O ATOM 0 H GLY A 22 -10.305 3.825 -2.201 1.00 0.67 H new ATOM 0 HA2 GLY A 22 -10.601 5.096 -4.021 1.00 0.98 H new ATOM 0 HA3 GLY A 22 -9.757 6.359 -3.146 1.00 0.98 H new ATOM 295 N PRO A 23 -7.873 6.323 -4.894 1.00 0.58 N ATOM 296 CA PRO A 23 -6.682 6.262 -5.721 1.00 0.46 C ATOM 297 C PRO A 23 -5.509 5.688 -4.926 1.00 0.34 C ATOM 298 O PRO A 23 -4.693 4.934 -5.460 1.00 0.46 O ATOM 299 CB PRO A 23 -6.434 7.700 -6.180 1.00 0.47 C ATOM 300 CG PRO A 23 -7.049 8.550 -5.069 1.00 0.66 C ATOM 301 CD PRO A 23 -8.213 7.698 -4.564 1.00 0.74 C ATOM 0 HA PRO A 23 -6.800 5.602 -6.580 1.00 0.46 H new ATOM 0 HB2 PRO A 23 -5.370 7.904 -6.297 1.00 0.47 H new ATOM 0 HB3 PRO A 23 -6.905 7.899 -7.143 1.00 0.47 H new ATOM 0 HG2 PRO A 23 -6.329 8.755 -4.276 1.00 0.66 H new ATOM 0 HG3 PRO A 23 -7.392 9.514 -5.445 1.00 0.66 H new ATOM 0 HD2 PRO A 23 -8.349 7.820 -3.489 1.00 0.74 H new ATOM 0 HD3 PRO A 23 -9.148 7.994 -5.039 1.00 0.74 H new ATOM 309 N LEU A 24 -5.414 6.033 -3.643 1.00 0.24 N ATOM 310 CA LEU A 24 -4.322 5.595 -2.798 1.00 0.21 C ATOM 311 C LEU A 24 -4.247 4.075 -2.730 1.00 0.21 C ATOM 312 O LEU A 24 -3.152 3.542 -2.617 1.00 0.31 O ATOM 313 CB LEU A 24 -4.426 6.187 -1.391 1.00 0.32 C ATOM 314 CG LEU A 24 -3.845 7.594 -1.262 1.00 0.40 C ATOM 315 CD1 LEU A 24 -3.994 8.004 0.196 1.00 0.73 C ATOM 316 CD2 LEU A 24 -2.351 7.615 -1.575 1.00 0.33 C ATOM 0 H LEU A 24 -6.095 6.624 -3.167 1.00 0.24 H new ATOM 0 HA LEU A 24 -3.402 5.963 -3.252 1.00 0.21 H new ATOM 0 HB2 LEU A 24 -5.475 6.210 -1.095 1.00 0.32 H new ATOM 0 HB3 LEU A 24 -3.912 5.528 -0.692 1.00 0.32 H new ATOM 0 HG LEU A 24 -4.364 8.256 -1.955 1.00 0.40 H new ATOM 0 HD11 LEU A 24 -3.590 9.007 0.335 1.00 0.73 H new ATOM 0 HD12 LEU A 24 -5.049 7.996 0.470 1.00 0.73 H new ATOM 0 HD13 LEU A 24 -3.450 7.303 0.829 1.00 0.73 H new ATOM 0 HD21 LEU A 24 -1.972 8.632 -1.473 1.00 0.33 H new ATOM 0 HD22 LEU A 24 -1.825 6.960 -0.881 1.00 0.33 H new ATOM 0 HD23 LEU A 24 -2.188 7.268 -2.595 1.00 0.33 H new ATOM 328 N TYR A 25 -5.374 3.370 -2.801 1.00 0.18 N ATOM 329 CA TYR A 25 -5.380 1.917 -2.887 1.00 0.20 C ATOM 330 C TYR A 25 -4.541 1.479 -4.084 1.00 0.25 C ATOM 331 O TYR A 25 -3.617 0.688 -3.945 1.00 0.34 O ATOM 332 CB TYR A 25 -6.821 1.409 -2.994 1.00 0.24 C ATOM 333 CG TYR A 25 -6.934 -0.098 -2.957 1.00 0.30 C ATOM 334 CD1 TYR A 25 -6.907 -0.772 -1.722 1.00 1.68 C ATOM 335 CD2 TYR A 25 -6.987 -0.832 -4.156 1.00 1.86 C ATOM 336 CE1 TYR A 25 -6.855 -2.175 -1.690 1.00 1.65 C ATOM 337 CE2 TYR A 25 -6.963 -2.236 -4.119 1.00 1.95 C ATOM 338 CZ TYR A 25 -6.867 -2.902 -2.889 1.00 0.67 C ATOM 339 OH TYR A 25 -6.828 -4.260 -2.853 1.00 0.91 O ATOM 0 H TYR A 25 -6.303 3.790 -2.800 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.942 1.487 -1.986 1.00 0.20 H new ATOM 0 HB2 TYR A 25 -7.408 1.829 -2.177 1.00 0.24 H new ATOM 0 HB3 TYR A 25 -7.259 1.775 -3.922 1.00 0.24 H new ATOM 0 HD1 TYR A 25 -6.926 -0.211 -0.799 1.00 1.68 H new ATOM 0 HD2 TYR A 25 -7.046 -0.317 -5.103 1.00 1.86 H new ATOM 0 HE1 TYR A 25 -6.806 -2.693 -0.744 1.00 1.65 H new ATOM 0 HE2 TYR A 25 -7.018 -2.802 -5.037 1.00 1.95 H new ATOM 0 HH TYR A 25 -6.844 -4.612 -3.767 1.00 0.91 H new ATOM 349 N MET A 26 -4.819 2.008 -5.274 1.00 0.27 N ATOM 350 CA MET A 26 -4.020 1.637 -6.427 1.00 0.30 C ATOM 351 C MET A 26 -2.551 1.990 -6.209 1.00 0.20 C ATOM 352 O MET A 26 -1.671 1.230 -6.620 1.00 0.23 O ATOM 353 CB MET A 26 -4.595 2.242 -7.715 1.00 0.45 C ATOM 354 CG MET A 26 -5.362 1.137 -8.441 1.00 0.94 C ATOM 355 SD MET A 26 -6.021 1.514 -10.075 1.00 2.29 S ATOM 356 CE MET A 26 -6.524 -0.165 -10.504 1.00 2.44 C ATOM 0 H MET A 26 -5.569 2.674 -5.458 1.00 0.27 H new ATOM 0 HA MET A 26 -4.066 0.555 -6.548 1.00 0.30 H new ATOM 0 HB2 MET A 26 -5.255 3.078 -7.484 1.00 0.45 H new ATOM 0 HB3 MET A 26 -3.796 2.631 -8.345 1.00 0.45 H new ATOM 0 HG2 MET A 26 -4.701 0.276 -8.536 1.00 0.94 H new ATOM 0 HG3 MET A 26 -6.193 0.832 -7.806 1.00 0.94 H new ATOM 0 HE1 MET A 26 -6.969 -0.169 -11.499 1.00 2.44 H new ATOM 0 HE2 MET A 26 -5.653 -0.820 -10.494 1.00 2.44 H new ATOM 0 HE3 MET A 26 -7.255 -0.522 -9.779 1.00 2.44 H new ATOM 366 N THR A 27 -2.282 3.115 -5.548 1.00 0.19 N ATOM 367 CA THR A 27 -0.915 3.565 -5.386 1.00 0.22 C ATOM 368 C THR A 27 -0.153 2.640 -4.444 1.00 0.25 C ATOM 369 O THR A 27 0.919 2.137 -4.795 1.00 0.29 O ATOM 370 CB THR A 27 -0.882 5.041 -4.985 1.00 0.30 C ATOM 371 OG1 THR A 27 -0.996 5.826 -6.159 1.00 0.41 O ATOM 372 CG2 THR A 27 0.441 5.448 -4.328 1.00 0.36 C ATOM 0 H THR A 27 -2.986 3.719 -5.124 1.00 0.19 H new ATOM 0 HA THR A 27 -0.391 3.506 -6.340 1.00 0.22 H new ATOM 0 HB THR A 27 -1.696 5.196 -4.277 1.00 0.30 H new ATOM 0 HG1 THR A 27 -0.978 6.776 -5.920 1.00 0.41 H new ATOM 0 HG21 THR A 27 0.407 6.505 -4.065 1.00 0.36 H new ATOM 0 HG22 THR A 27 0.597 4.855 -3.427 1.00 0.36 H new ATOM 0 HG23 THR A 27 1.262 5.274 -5.024 1.00 0.36 H new ATOM 380 N CYS A 28 -0.701 2.397 -3.257 1.00 0.27 N ATOM 381 CA CYS A 28 -0.119 1.452 -2.335 1.00 0.31 C ATOM 382 C CYS A 28 -0.008 0.105 -3.000 1.00 0.31 C ATOM 383 O CYS A 28 0.985 -0.563 -2.758 1.00 0.38 O ATOM 384 CB CYS A 28 -0.905 1.379 -1.033 1.00 0.32 C ATOM 385 SG CYS A 28 -2.479 0.516 -1.090 1.00 1.09 S ATOM 0 H CYS A 28 -1.551 2.848 -2.918 1.00 0.27 H new ATOM 0 HA CYS A 28 0.882 1.792 -2.068 1.00 0.31 H new ATOM 0 HB2 CYS A 28 -0.278 0.895 -0.284 1.00 0.32 H new ATOM 0 HB3 CYS A 28 -1.087 2.397 -0.688 1.00 0.32 H new ATOM 390 N ILE A 29 -0.949 -0.284 -3.864 1.00 0.27 N ATOM 391 CA ILE A 29 -0.819 -1.544 -4.542 1.00 0.33 C ATOM 392 C ILE A 29 0.456 -1.514 -5.357 1.00 0.36 C ATOM 393 O ILE A 29 1.361 -2.275 -5.056 1.00 0.36 O ATOM 394 CB ILE A 29 -2.061 -1.935 -5.359 1.00 0.35 C ATOM 395 CG1 ILE A 29 -3.218 -2.415 -4.471 1.00 0.36 C ATOM 396 CG2 ILE A 29 -1.689 -3.057 -6.330 1.00 0.42 C ATOM 397 CD1 ILE A 29 -2.910 -3.715 -3.733 1.00 0.42 C ATOM 0 H ILE A 29 -1.785 0.252 -4.097 1.00 0.27 H new ATOM 0 HA ILE A 29 -0.750 -2.340 -3.801 1.00 0.33 H new ATOM 0 HB ILE A 29 -2.395 -1.045 -5.893 1.00 0.35 H new ATOM 0 HG12 ILE A 29 -3.455 -1.639 -3.743 1.00 0.36 H new ATOM 0 HG13 ILE A 29 -4.106 -2.556 -5.087 1.00 0.36 H new ATOM 0 HG21 ILE A 29 -2.566 -3.339 -6.913 1.00 0.42 H new ATOM 0 HG22 ILE A 29 -0.903 -2.711 -7.001 1.00 0.42 H new ATOM 0 HG23 ILE A 29 -1.333 -3.921 -5.769 1.00 0.42 H new ATOM 0 HD11 ILE A 29 -3.768 -3.999 -3.123 1.00 0.42 H new ATOM 0 HD12 ILE A 29 -2.701 -4.503 -4.456 1.00 0.42 H new ATOM 0 HD13 ILE A 29 -2.040 -3.572 -3.091 1.00 0.42 H new ATOM 409 N GLY A 30 0.541 -0.617 -6.338 1.00 0.40 N ATOM 410 CA GLY A 30 1.664 -0.581 -7.260 1.00 0.61 C ATOM 411 C GLY A 30 2.995 -0.664 -6.517 1.00 0.68 C ATOM 412 O GLY A 30 3.888 -1.376 -6.959 1.00 0.97 O ATOM 0 H GLY A 30 -0.164 0.099 -6.512 1.00 0.40 H new ATOM 0 HA2 GLY A 30 1.586 -1.409 -7.964 1.00 0.61 H new ATOM 0 HA3 GLY A 30 1.628 0.338 -7.844 1.00 0.61 H new ATOM 416 N ILE A 31 3.104 0.029 -5.379 1.00 0.56 N ATOM 417 CA ILE A 31 4.302 0.032 -4.553 1.00 0.59 C ATOM 418 C ILE A 31 4.469 -1.319 -3.842 1.00 0.51 C ATOM 419 O ILE A 31 5.493 -1.974 -3.963 1.00 0.56 O ATOM 420 CB ILE A 31 4.204 1.204 -3.559 1.00 0.61 C ATOM 421 CG1 ILE A 31 4.677 2.474 -4.281 1.00 0.74 C ATOM 422 CG2 ILE A 31 5.088 0.960 -2.329 1.00 0.62 C ATOM 423 CD1 ILE A 31 4.237 3.740 -3.546 1.00 0.76 C ATOM 0 H ILE A 31 2.351 0.608 -5.007 1.00 0.56 H new ATOM 0 HA ILE A 31 5.190 0.170 -5.170 1.00 0.59 H new ATOM 0 HB ILE A 31 3.174 1.305 -3.218 1.00 0.61 H new ATOM 0 HG12 ILE A 31 5.764 2.461 -4.365 1.00 0.74 H new ATOM 0 HG13 ILE A 31 4.279 2.485 -5.296 1.00 0.74 H new ATOM 0 HG21 ILE A 31 4.999 1.803 -1.644 1.00 0.62 H new ATOM 0 HG22 ILE A 31 4.767 0.048 -1.825 1.00 0.62 H new ATOM 0 HG23 ILE A 31 6.127 0.855 -2.642 1.00 0.62 H new ATOM 0 HD11 ILE A 31 4.591 4.617 -4.088 1.00 0.76 H new ATOM 0 HD12 ILE A 31 3.149 3.766 -3.485 1.00 0.76 H new ATOM 0 HD13 ILE A 31 4.657 3.741 -2.540 1.00 0.76 H new ATOM 435 N THR A 32 3.509 -1.735 -3.025 1.00 0.40 N ATOM 436 CA THR A 32 3.657 -2.952 -2.236 1.00 0.42 C ATOM 437 C THR A 32 3.893 -4.165 -3.139 1.00 0.47 C ATOM 438 O THR A 32 4.738 -5.011 -2.848 1.00 0.59 O ATOM 439 CB THR A 32 2.439 -3.142 -1.326 1.00 0.37 C ATOM 440 OG1 THR A 32 1.251 -3.171 -2.089 1.00 0.38 O ATOM 441 CG2 THR A 32 2.346 -2.020 -0.276 1.00 0.38 C ATOM 0 H THR A 32 2.622 -1.249 -2.892 1.00 0.40 H new ATOM 0 HA THR A 32 4.536 -2.855 -1.599 1.00 0.42 H new ATOM 0 HB THR A 32 2.561 -4.094 -0.809 1.00 0.37 H new ATOM 0 HG1 THR A 32 1.021 -2.261 -2.371 1.00 0.38 H new ATOM 0 HG21 THR A 32 1.472 -2.183 0.354 1.00 0.38 H new ATOM 0 HG22 THR A 32 3.244 -2.024 0.341 1.00 0.38 H new ATOM 0 HG23 THR A 32 2.256 -1.057 -0.779 1.00 0.38 H new ATOM 449 N THR A 33 3.169 -4.237 -4.252 1.00 0.45 N ATOM 450 CA THR A 33 3.275 -5.305 -5.221 1.00 0.50 C ATOM 451 C THR A 33 4.543 -5.148 -6.084 1.00 0.52 C ATOM 452 O THR A 33 4.802 -5.988 -6.941 1.00 0.59 O ATOM 453 CB THR A 33 1.928 -5.459 -5.970 1.00 0.48 C ATOM 454 OG1 THR A 33 1.597 -4.386 -6.830 1.00 0.43 O ATOM 455 CG2 THR A 33 0.796 -5.629 -4.955 1.00 0.48 C ATOM 0 H THR A 33 2.476 -3.532 -4.505 1.00 0.45 H new ATOM 0 HA THR A 33 3.432 -6.268 -4.736 1.00 0.50 H new ATOM 0 HB THR A 33 2.051 -6.337 -6.604 1.00 0.48 H new ATOM 0 HG1 THR A 33 1.547 -3.555 -6.312 1.00 0.43 H new ATOM 0 HG21 THR A 33 -0.152 -5.737 -5.482 1.00 0.48 H new ATOM 0 HG22 THR A 33 0.979 -6.518 -4.351 1.00 0.48 H new ATOM 0 HG23 THR A 33 0.753 -4.753 -4.308 1.00 0.48 H new ATOM 463 N ASP A 34 5.353 -4.103 -5.859 1.00 0.51 N ATOM 464 CA ASP A 34 6.647 -3.873 -6.500 1.00 0.54 C ATOM 465 C ASP A 34 7.769 -4.430 -5.604 1.00 0.54 C ATOM 466 O ASP A 34 7.620 -4.460 -4.378 1.00 0.69 O ATOM 467 CB ASP A 34 6.793 -2.366 -6.796 1.00 0.78 C ATOM 468 CG ASP A 34 8.151 -1.768 -6.533 1.00 1.06 C ATOM 469 OD1 ASP A 34 9.087 -2.198 -7.229 1.00 1.81 O ATOM 470 OD2 ASP A 34 8.217 -0.758 -5.801 1.00 2.38 O ATOM 0 H ASP A 34 5.110 -3.366 -5.197 1.00 0.51 H new ATOM 0 HA ASP A 34 6.718 -4.399 -7.452 1.00 0.54 H new ATOM 0 HB2 ASP A 34 6.540 -2.196 -7.842 1.00 0.78 H new ATOM 0 HB3 ASP A 34 6.059 -1.826 -6.198 1.00 0.78 H new