USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=12 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= 0.245 USER MOD Set 1.2: A 7 GLN : amide:sc= -0.394 X(o=-0.15,f=-0.11) USER MOD Single : A 9 MET CE :methyl 168:sc= 0 (180deg=-0.232) USER MOD Single : A 11 SER OG : rot -77:sc= 1.2 USER MOD Single : A 12 CYS SG : rot -30:sc= -0.141 USER MOD Single : A 14 HIS : no HD1:sc= -0.743 K(o=-0.74,f=-1.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl -160:sc= -0.139 (180deg=-0.834) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.895 K(o=-0.89,f=-2.8!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -177:sc= -0.0103 (180deg=-0.0132) USER MOD Single : A 27 THR OG1 : rot 84:sc= 0.0714 USER MOD Single : A 32 THR OG1 : rot -89:sc= 0.633 USER MOD Single : A 33 THR OG1 : rot -56:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -1.804 3.178 9.378 1.00 0.47 N ATOM 47 CA THR A 4 -2.376 4.118 8.437 1.00 0.42 C ATOM 48 C THR A 4 -2.272 3.599 7.008 1.00 0.34 C ATOM 49 O THR A 4 -1.526 2.664 6.713 1.00 0.27 O ATOM 50 CB THR A 4 -1.703 5.491 8.578 1.00 0.45 C ATOM 51 OG1 THR A 4 -0.374 5.477 8.086 1.00 0.68 O ATOM 52 CG2 THR A 4 -1.701 5.976 10.032 1.00 0.61 C ATOM 0 HA THR A 4 -3.435 4.230 8.667 1.00 0.42 H new ATOM 0 HB THR A 4 -2.293 6.183 7.978 1.00 0.45 H new ATOM 0 HG1 THR A 4 0.023 6.367 8.190 1.00 0.68 H new ATOM 0 HG21 THR A 4 -1.216 6.951 10.090 1.00 0.61 H new ATOM 0 HG22 THR A 4 -2.727 6.060 10.389 1.00 0.61 H new ATOM 0 HG23 THR A 4 -1.158 5.263 10.653 1.00 0.61 H new ATOM 60 N CYS A 5 -2.971 4.275 6.100 1.00 0.42 N ATOM 61 CA CYS A 5 -2.747 4.168 4.670 1.00 0.42 C ATOM 62 C CYS A 5 -1.259 4.280 4.344 1.00 0.41 C ATOM 63 O CYS A 5 -0.757 3.478 3.561 1.00 0.48 O ATOM 64 CB CYS A 5 -3.562 5.222 3.916 1.00 0.56 C ATOM 65 SG CYS A 5 -3.064 5.402 2.188 1.00 0.64 S ATOM 0 H CYS A 5 -3.720 4.922 6.346 1.00 0.42 H new ATOM 0 HA CYS A 5 -3.085 3.185 4.341 1.00 0.42 H new ATOM 0 HB2 CYS A 5 -4.618 4.954 3.957 1.00 0.56 H new ATOM 0 HB3 CYS A 5 -3.457 6.183 4.420 1.00 0.56 H new ATOM 70 N GLU A 6 -0.532 5.221 4.965 1.00 0.37 N ATOM 71 CA GLU A 6 0.907 5.267 4.757 1.00 0.37 C ATOM 72 C GLU A 6 1.503 3.963 5.234 1.00 0.36 C ATOM 73 O GLU A 6 2.202 3.304 4.483 1.00 0.46 O ATOM 74 CB GLU A 6 1.612 6.388 5.525 1.00 0.34 C ATOM 75 CG GLU A 6 2.894 6.786 4.800 1.00 1.10 C ATOM 76 CD GLU A 6 2.642 7.502 3.491 1.00 2.84 C ATOM 77 OE1 GLU A 6 1.783 8.415 3.477 1.00 3.55 O ATOM 78 OE2 GLU A 6 3.378 7.215 2.525 1.00 4.13 O ATOM 0 H GLU A 6 -0.907 5.933 5.592 1.00 0.37 H new ATOM 0 HA GLU A 6 1.056 5.447 3.692 1.00 0.37 H new ATOM 0 HB2 GLU A 6 0.952 7.251 5.615 1.00 0.34 H new ATOM 0 HB3 GLU A 6 1.844 6.057 6.537 1.00 0.34 H new ATOM 0 HG2 GLU A 6 3.486 7.430 5.450 1.00 1.10 H new ATOM 0 HG3 GLU A 6 3.488 5.892 4.609 1.00 1.10 H new ATOM 85 N GLN A 7 1.259 3.622 6.498 1.00 0.28 N ATOM 86 CA GLN A 7 1.876 2.460 7.102 1.00 0.24 C ATOM 87 C GLN A 7 1.698 1.216 6.228 1.00 0.24 C ATOM 88 O GLN A 7 2.632 0.425 6.128 1.00 0.28 O ATOM 89 CB GLN A 7 1.427 2.230 8.548 1.00 0.26 C ATOM 90 CG GLN A 7 1.738 3.367 9.538 1.00 0.73 C ATOM 91 CD GLN A 7 3.075 4.047 9.269 1.00 1.04 C ATOM 92 OE1 GLN A 7 4.132 3.455 9.465 1.00 2.73 O ATOM 93 NE2 GLN A 7 3.043 5.282 8.787 1.00 0.71 N ATOM 0 H GLN A 7 0.636 4.140 7.118 1.00 0.28 H new ATOM 0 HA GLN A 7 2.945 2.665 7.158 1.00 0.24 H new ATOM 0 HB2 GLN A 7 0.351 2.056 8.551 1.00 0.26 H new ATOM 0 HB3 GLN A 7 1.898 1.317 8.913 1.00 0.26 H new ATOM 0 HG2 GLN A 7 0.943 4.111 9.489 1.00 0.73 H new ATOM 0 HG3 GLN A 7 1.738 2.967 10.552 1.00 0.73 H new ATOM 0 HE21 GLN A 7 2.148 5.747 8.635 1.00 0.71 H new ATOM 0 HE22 GLN A 7 3.913 5.767 8.568 1.00 0.71 H new ATOM 102 N ALA A 8 0.548 1.028 5.580 1.00 0.25 N ATOM 103 CA ALA A 8 0.387 -0.058 4.616 1.00 0.30 C ATOM 104 C ALA A 8 1.482 -0.003 3.536 1.00 0.29 C ATOM 105 O ALA A 8 2.157 -1.000 3.281 1.00 0.33 O ATOM 106 CB ALA A 8 -1.025 -0.053 4.025 1.00 0.34 C ATOM 0 H ALA A 8 -0.280 1.610 5.705 1.00 0.25 H new ATOM 0 HA ALA A 8 0.509 -1.008 5.136 1.00 0.30 H new ATOM 0 HB1 ALA A 8 -1.123 -0.870 3.310 1.00 0.34 H new ATOM 0 HB2 ALA A 8 -1.755 -0.181 4.825 1.00 0.34 H new ATOM 0 HB3 ALA A 8 -1.204 0.896 3.519 1.00 0.34 H new ATOM 112 N MET A 9 1.714 1.167 2.932 1.00 0.27 N ATOM 113 CA MET A 9 2.812 1.348 1.990 1.00 0.30 C ATOM 114 C MET A 9 4.152 1.057 2.639 1.00 0.30 C ATOM 115 O MET A 9 4.968 0.300 2.123 1.00 0.39 O ATOM 116 CB MET A 9 2.868 2.769 1.403 1.00 0.51 C ATOM 117 CG MET A 9 1.536 3.355 0.949 1.00 1.11 C ATOM 118 SD MET A 9 1.723 4.852 -0.046 1.00 0.85 S ATOM 119 CE MET A 9 0.004 5.339 -0.274 1.00 0.71 C ATOM 0 H MET A 9 1.150 2.004 3.083 1.00 0.27 H new ATOM 0 HA MET A 9 2.618 0.640 1.184 1.00 0.30 H new ATOM 0 HB2 MET A 9 3.299 3.434 2.152 1.00 0.51 H new ATOM 0 HB3 MET A 9 3.549 2.763 0.552 1.00 0.51 H new ATOM 0 HG2 MET A 9 0.995 2.606 0.370 1.00 1.11 H new ATOM 0 HG3 MET A 9 0.928 3.582 1.825 1.00 1.11 H new ATOM 0 HE1 MET A 9 -0.037 6.349 -0.681 1.00 0.71 H new ATOM 0 HE2 MET A 9 -0.481 4.650 -0.965 1.00 0.71 H new ATOM 0 HE3 MET A 9 -0.512 5.313 0.686 1.00 0.71 H new ATOM 129 N ALA A 10 4.359 1.688 3.783 1.00 0.32 N ATOM 130 CA ALA A 10 5.609 1.753 4.503 1.00 0.42 C ATOM 131 C ALA A 10 6.013 0.346 4.957 1.00 0.41 C ATOM 132 O ALA A 10 7.193 0.023 5.069 1.00 0.50 O ATOM 133 CB ALA A 10 5.379 2.717 5.671 1.00 0.46 C ATOM 0 H ALA A 10 3.612 2.196 4.257 1.00 0.32 H new ATOM 0 HA ALA A 10 6.433 2.118 3.890 1.00 0.42 H new ATOM 0 HB1 ALA A 10 6.295 2.807 6.255 1.00 0.46 H new ATOM 0 HB2 ALA A 10 5.098 3.697 5.284 1.00 0.46 H new ATOM 0 HB3 ALA A 10 4.580 2.335 6.306 1.00 0.46 H new ATOM 139 N SER A 11 5.019 -0.512 5.173 1.00 0.33 N ATOM 140 CA SER A 11 5.248 -1.907 5.535 1.00 0.36 C ATOM 141 C SER A 11 5.509 -2.786 4.311 1.00 0.34 C ATOM 142 O SER A 11 5.956 -3.916 4.467 1.00 0.43 O ATOM 143 CB SER A 11 4.092 -2.464 6.375 1.00 0.45 C ATOM 144 OG SER A 11 2.843 -2.278 5.741 1.00 1.84 O ATOM 0 H SER A 11 4.033 -0.259 5.102 1.00 0.33 H new ATOM 0 HA SER A 11 6.151 -1.929 6.146 1.00 0.36 H new ATOM 0 HB2 SER A 11 4.253 -3.527 6.555 1.00 0.45 H new ATOM 0 HB3 SER A 11 4.082 -1.974 7.349 1.00 0.45 H new ATOM 0 HG SER A 11 2.562 -1.344 5.839 1.00 1.84 H new ATOM 150 N CYS A 12 5.196 -2.324 3.100 1.00 0.35 N ATOM 151 CA CYS A 12 5.248 -3.144 1.900 1.00 0.42 C ATOM 152 C CYS A 12 4.060 -4.114 1.843 1.00 0.35 C ATOM 153 O CYS A 12 3.995 -4.974 0.966 1.00 0.71 O ATOM 154 CB CYS A 12 6.571 -3.895 1.690 1.00 0.71 C ATOM 155 SG CYS A 12 6.727 -4.304 -0.036 1.00 1.86 S ATOM 0 H CYS A 12 4.898 -1.364 2.928 1.00 0.35 H new ATOM 0 HA CYS A 12 5.182 -2.437 1.073 1.00 0.42 H new ATOM 0 HB2 CYS A 12 7.411 -3.278 2.010 1.00 0.71 H new ATOM 0 HB3 CYS A 12 6.592 -4.801 2.296 1.00 0.71 H new ATOM 0 HG CYS A 12 5.545 -4.480 -0.549 1.00 1.86 H new ATOM 160 N GLU A 13 3.086 -4.002 2.749 1.00 0.29 N ATOM 161 CA GLU A 13 2.026 -4.992 2.867 1.00 0.34 C ATOM 162 C GLU A 13 0.842 -4.570 2.008 1.00 0.31 C ATOM 163 O GLU A 13 -0.141 -4.019 2.503 1.00 0.34 O ATOM 164 CB GLU A 13 1.648 -5.229 4.335 1.00 0.52 C ATOM 165 CG GLU A 13 2.842 -5.766 5.138 1.00 1.42 C ATOM 166 CD GLU A 13 3.373 -7.071 4.588 1.00 2.50 C ATOM 167 OE1 GLU A 13 2.707 -8.111 4.768 1.00 2.74 O ATOM 168 OE2 GLU A 13 4.464 -7.061 3.985 1.00 3.88 O ATOM 0 H GLU A 13 3.014 -3.230 3.412 1.00 0.29 H new ATOM 0 HA GLU A 13 2.380 -5.953 2.494 1.00 0.34 H new ATOM 0 HB2 GLU A 13 1.299 -4.296 4.778 1.00 0.52 H new ATOM 0 HB3 GLU A 13 0.821 -5.937 4.390 1.00 0.52 H new ATOM 0 HG2 GLU A 13 3.640 -5.024 5.136 1.00 1.42 H new ATOM 0 HG3 GLU A 13 2.542 -5.909 6.176 1.00 1.42 H new ATOM 175 N HIS A 14 0.923 -4.898 0.718 1.00 0.41 N ATOM 176 CA HIS A 14 -0.161 -4.701 -0.237 1.00 0.41 C ATOM 177 C HIS A 14 -1.461 -5.258 0.332 1.00 0.38 C ATOM 178 O HIS A 14 -2.541 -4.762 0.038 1.00 0.42 O ATOM 179 CB HIS A 14 0.175 -5.342 -1.592 1.00 0.45 C ATOM 180 CG HIS A 14 -0.508 -6.647 -1.888 1.00 0.48 C ATOM 181 ND1 HIS A 14 -1.856 -6.808 -2.113 1.00 0.55 N ATOM 182 CD2 HIS A 14 0.068 -7.885 -1.883 1.00 0.50 C ATOM 183 CE1 HIS A 14 -2.085 -8.122 -2.205 1.00 0.63 C ATOM 184 NE2 HIS A 14 -0.949 -8.831 -2.072 1.00 0.59 N ATOM 0 H HIS A 14 1.757 -5.314 0.304 1.00 0.41 H new ATOM 0 HA HIS A 14 -0.288 -3.632 -0.407 1.00 0.41 H new ATOM 0 HB2 HIS A 14 -0.080 -4.634 -2.380 1.00 0.45 H new ATOM 0 HB3 HIS A 14 1.253 -5.499 -1.641 1.00 0.45 H new ATOM 0 HD2 HIS A 14 1.119 -8.097 -1.756 1.00 0.50 H new ATOM 0 HE1 HIS A 14 -3.059 -8.559 -2.366 1.00 0.63 H new ATOM 0 HE2 HIS A 14 -0.849 -9.846 -2.102 1.00 0.59 H new ATOM 192 N THR A 15 -1.380 -6.346 1.087 1.00 0.37 N ATOM 193 CA THR A 15 -2.553 -7.001 1.614 1.00 0.41 C ATOM 194 C THR A 15 -3.315 -6.029 2.524 1.00 0.41 C ATOM 195 O THR A 15 -4.540 -5.946 2.458 1.00 0.60 O ATOM 196 CB THR A 15 -2.085 -8.279 2.324 1.00 0.51 C ATOM 197 OG1 THR A 15 -1.164 -7.943 3.347 1.00 0.63 O ATOM 198 CG2 THR A 15 -1.347 -9.192 1.337 1.00 0.61 C ATOM 0 H THR A 15 -0.500 -6.792 1.346 1.00 0.37 H new ATOM 0 HA THR A 15 -3.256 -7.290 0.832 1.00 0.41 H new ATOM 0 HB THR A 15 -2.962 -8.782 2.732 1.00 0.51 H new ATOM 0 HG1 THR A 15 -0.867 -8.759 3.801 1.00 0.63 H new ATOM 0 HG21 THR A 15 -1.020 -10.095 1.852 1.00 0.61 H new ATOM 0 HG22 THR A 15 -2.017 -9.462 0.521 1.00 0.61 H new ATOM 0 HG23 THR A 15 -0.479 -8.668 0.936 1.00 0.61 H new ATOM 206 N MET A 16 -2.596 -5.240 3.327 1.00 0.32 N ATOM 207 CA MET A 16 -3.153 -4.246 4.228 1.00 0.33 C ATOM 208 C MET A 16 -3.414 -2.913 3.519 1.00 0.29 C ATOM 209 O MET A 16 -3.733 -1.919 4.170 1.00 0.34 O ATOM 210 CB MET A 16 -2.213 -4.090 5.430 1.00 0.39 C ATOM 211 CG MET A 16 -2.792 -4.682 6.723 1.00 0.60 C ATOM 212 SD MET A 16 -2.961 -6.480 6.894 1.00 0.91 S ATOM 213 CE MET A 16 -4.553 -6.831 6.117 1.00 1.66 C ATOM 0 H MET A 16 -1.578 -5.283 3.364 1.00 0.32 H new ATOM 0 HA MET A 16 -4.127 -4.585 4.581 1.00 0.33 H new ATOM 0 HB2 MET A 16 -1.263 -4.576 5.207 1.00 0.39 H new ATOM 0 HB3 MET A 16 -2.001 -3.032 5.584 1.00 0.39 H new ATOM 0 HG2 MET A 16 -2.169 -4.334 7.547 1.00 0.60 H new ATOM 0 HG3 MET A 16 -3.781 -4.247 6.865 1.00 0.60 H new ATOM 0 HE1 MET A 16 -4.922 -7.796 6.464 1.00 1.66 H new ATOM 0 HE2 MET A 16 -5.268 -6.052 6.384 1.00 1.66 H new ATOM 0 HE3 MET A 16 -4.432 -6.857 5.034 1.00 1.66 H new ATOM 223 N CYS A 17 -3.397 -2.870 2.184 1.00 0.28 N ATOM 224 CA CYS A 17 -3.774 -1.679 1.443 1.00 0.32 C ATOM 225 C CYS A 17 -5.176 -1.192 1.805 1.00 0.36 C ATOM 226 O CYS A 17 -5.524 -0.058 1.486 1.00 0.42 O ATOM 227 CB CYS A 17 -3.736 -1.975 -0.051 1.00 0.49 C ATOM 228 SG CYS A 17 -2.273 -1.397 -0.928 1.00 0.68 S ATOM 0 H CYS A 17 -3.123 -3.657 1.597 1.00 0.28 H new ATOM 0 HA CYS A 17 -3.062 -0.897 1.706 1.00 0.32 H new ATOM 0 HB2 CYS A 17 -3.818 -3.053 -0.191 1.00 0.49 H new ATOM 0 HB3 CYS A 17 -4.615 -1.526 -0.514 1.00 0.49 H new ATOM 233 N GLY A 18 -5.991 -2.038 2.440 1.00 0.38 N ATOM 234 CA GLY A 18 -7.322 -1.731 2.930 1.00 0.53 C ATOM 235 C GLY A 18 -7.410 -0.381 3.637 1.00 0.35 C ATOM 236 O GLY A 18 -8.454 0.268 3.590 1.00 0.40 O ATOM 0 H GLY A 18 -5.719 -3.002 2.632 1.00 0.38 H new ATOM 0 HA2 GLY A 18 -8.021 -1.741 2.093 1.00 0.53 H new ATOM 0 HA3 GLY A 18 -7.638 -2.515 3.618 1.00 0.53 H new ATOM 240 N TYR A 19 -6.342 0.077 4.293 1.00 0.35 N ATOM 241 CA TYR A 19 -6.360 1.389 4.922 1.00 0.45 C ATOM 242 C TYR A 19 -6.510 2.492 3.878 1.00 0.55 C ATOM 243 O TYR A 19 -7.302 3.418 4.065 1.00 0.88 O ATOM 244 CB TYR A 19 -5.088 1.577 5.746 1.00 0.60 C ATOM 245 CG TYR A 19 -5.125 0.775 7.022 1.00 0.79 C ATOM 246 CD1 TYR A 19 -6.047 1.137 8.020 1.00 1.18 C ATOM 247 CD2 TYR A 19 -4.524 -0.491 7.045 1.00 0.89 C ATOM 248 CE1 TYR A 19 -6.427 0.200 8.989 1.00 1.41 C ATOM 249 CE2 TYR A 19 -4.880 -1.413 8.036 1.00 1.13 C ATOM 250 CZ TYR A 19 -5.869 -1.084 8.971 1.00 1.31 C ATOM 251 OH TYR A 19 -6.100 -1.925 10.013 1.00 1.61 O ATOM 0 H TYR A 19 -5.467 -0.437 4.399 1.00 0.35 H new ATOM 0 HA TYR A 19 -7.221 1.453 5.587 1.00 0.45 H new ATOM 0 HB2 TYR A 19 -4.223 1.278 5.153 1.00 0.60 H new ATOM 0 HB3 TYR A 19 -4.962 2.633 5.984 1.00 0.60 H new ATOM 0 HD1 TYR A 19 -6.461 2.134 8.039 1.00 1.18 H new ATOM 0 HD2 TYR A 19 -3.788 -0.754 6.300 1.00 0.89 H new ATOM 0 HE1 TYR A 19 -7.148 0.467 9.748 1.00 1.41 H new ATOM 0 HE2 TYR A 19 -4.393 -2.376 8.079 1.00 1.13 H new ATOM 0 HH TYR A 19 -5.646 -2.778 9.852 1.00 1.61 H new ATOM 261 N CYS A 20 -5.774 2.389 2.778 1.00 0.38 N ATOM 262 CA CYS A 20 -5.893 3.291 1.645 1.00 0.37 C ATOM 263 C CYS A 20 -7.145 2.924 0.854 1.00 0.38 C ATOM 264 O CYS A 20 -7.673 1.822 1.006 1.00 0.57 O ATOM 265 CB CYS A 20 -4.679 3.149 0.730 1.00 0.32 C ATOM 266 SG CYS A 20 -3.047 3.458 1.428 1.00 0.44 S ATOM 0 H CYS A 20 -5.068 1.665 2.649 1.00 0.38 H new ATOM 0 HA CYS A 20 -5.954 4.317 2.008 1.00 0.37 H new ATOM 0 HB2 CYS A 20 -4.682 2.136 0.327 1.00 0.32 H new ATOM 0 HB3 CYS A 20 -4.815 3.828 -0.112 1.00 0.32 H new ATOM 271 N GLN A 21 -7.614 3.814 -0.019 1.00 0.37 N ATOM 272 CA GLN A 21 -8.790 3.594 -0.851 1.00 0.43 C ATOM 273 C GLN A 21 -8.579 4.228 -2.225 1.00 0.56 C ATOM 274 O GLN A 21 -7.705 5.077 -2.382 1.00 0.60 O ATOM 275 CB GLN A 21 -10.061 4.108 -0.154 1.00 0.67 C ATOM 276 CG GLN A 21 -10.107 5.624 0.084 1.00 1.65 C ATOM 277 CD GLN A 21 -9.051 6.102 1.075 1.00 2.36 C ATOM 278 OE1 GLN A 21 -7.946 6.464 0.676 1.00 4.04 O ATOM 279 NE2 GLN A 21 -9.346 6.092 2.370 1.00 2.74 N ATOM 0 H GLN A 21 -7.178 4.724 -0.169 1.00 0.37 H new ATOM 0 HA GLN A 21 -8.931 2.523 -0.999 1.00 0.43 H new ATOM 0 HB2 GLN A 21 -10.926 3.824 -0.754 1.00 0.67 H new ATOM 0 HB3 GLN A 21 -10.159 3.602 0.806 1.00 0.67 H new ATOM 0 HG2 GLN A 21 -9.967 6.140 -0.866 1.00 1.65 H new ATOM 0 HG3 GLN A 21 -11.095 5.899 0.453 1.00 1.65 H new ATOM 0 HE21 GLN A 21 -10.269 5.788 2.681 1.00 2.74 H new ATOM 0 HE22 GLN A 21 -8.650 6.388 3.054 1.00 2.74 H new ATOM 288 N GLY A 22 -9.350 3.805 -3.221 1.00 0.75 N ATOM 289 CA GLY A 22 -9.392 4.390 -4.551 1.00 0.89 C ATOM 290 C GLY A 22 -7.998 4.585 -5.151 1.00 0.68 C ATOM 291 O GLY A 22 -7.284 3.596 -5.350 1.00 0.80 O ATOM 0 H GLY A 22 -9.986 3.015 -3.117 1.00 0.75 H new ATOM 0 HA2 GLY A 22 -9.980 3.749 -5.208 1.00 0.89 H new ATOM 0 HA3 GLY A 22 -9.902 5.352 -4.505 1.00 0.89 H new ATOM 295 N PRO A 23 -7.582 5.833 -5.415 1.00 0.45 N ATOM 296 CA PRO A 23 -6.285 6.114 -6.006 1.00 0.39 C ATOM 297 C PRO A 23 -5.185 5.664 -5.055 1.00 0.32 C ATOM 298 O PRO A 23 -4.173 5.096 -5.458 1.00 0.45 O ATOM 299 CB PRO A 23 -6.247 7.629 -6.220 1.00 0.44 C ATOM 300 CG PRO A 23 -7.225 8.175 -5.178 1.00 0.54 C ATOM 301 CD PRO A 23 -8.253 7.058 -5.009 1.00 0.48 C ATOM 0 HA PRO A 23 -6.132 5.586 -6.947 1.00 0.39 H new ATOM 0 HB2 PRO A 23 -5.243 8.028 -6.073 1.00 0.44 H new ATOM 0 HB3 PRO A 23 -6.551 7.897 -7.232 1.00 0.44 H new ATOM 0 HG2 PRO A 23 -6.721 8.399 -4.238 1.00 0.54 H new ATOM 0 HG3 PRO A 23 -7.693 9.099 -5.517 1.00 0.54 H new ATOM 0 HD2 PRO A 23 -8.593 6.993 -3.975 1.00 0.48 H new ATOM 0 HD3 PRO A 23 -9.134 7.242 -5.623 1.00 0.48 H new ATOM 309 N LEU A 24 -5.388 5.915 -3.766 1.00 0.22 N ATOM 310 CA LEU A 24 -4.445 5.571 -2.740 1.00 0.19 C ATOM 311 C LEU A 24 -4.355 4.055 -2.577 1.00 0.16 C ATOM 312 O LEU A 24 -3.277 3.558 -2.278 1.00 0.20 O ATOM 313 CB LEU A 24 -4.803 6.299 -1.449 1.00 0.25 C ATOM 314 CG LEU A 24 -4.238 7.721 -1.451 1.00 0.33 C ATOM 315 CD1 LEU A 24 -4.717 8.371 -0.164 1.00 0.51 C ATOM 316 CD2 LEU A 24 -2.709 7.738 -1.478 1.00 0.32 C ATOM 0 H LEU A 24 -6.229 6.371 -3.413 1.00 0.22 H new ATOM 0 HA LEU A 24 -3.446 5.901 -3.026 1.00 0.19 H new ATOM 0 HB2 LEU A 24 -5.886 6.334 -1.335 1.00 0.25 H new ATOM 0 HB3 LEU A 24 -4.410 5.748 -0.595 1.00 0.25 H new ATOM 0 HG LEU A 24 -4.577 8.248 -2.343 1.00 0.33 H new ATOM 0 HD11 LEU A 24 -4.342 9.393 -0.111 1.00 0.51 H new ATOM 0 HD12 LEU A 24 -5.807 8.383 -0.146 1.00 0.51 H new ATOM 0 HD13 LEU A 24 -4.346 7.804 0.690 1.00 0.51 H new ATOM 0 HD21 LEU A 24 -2.357 8.769 -1.478 1.00 0.32 H new ATOM 0 HD22 LEU A 24 -2.324 7.223 -0.598 1.00 0.32 H new ATOM 0 HD23 LEU A 24 -2.355 7.233 -2.377 1.00 0.32 H new ATOM 328 N TYR A 25 -5.448 3.310 -2.775 1.00 0.16 N ATOM 329 CA TYR A 25 -5.390 1.849 -2.843 1.00 0.17 C ATOM 330 C TYR A 25 -4.432 1.476 -3.968 1.00 0.17 C ATOM 331 O TYR A 25 -3.415 0.833 -3.743 1.00 0.20 O ATOM 332 CB TYR A 25 -6.796 1.253 -3.039 1.00 0.22 C ATOM 333 CG TYR A 25 -6.969 -0.260 -3.067 1.00 0.32 C ATOM 334 CD1 TYR A 25 -5.918 -1.143 -2.763 1.00 1.18 C ATOM 335 CD2 TYR A 25 -8.231 -0.784 -3.407 1.00 1.83 C ATOM 336 CE1 TYR A 25 -6.145 -2.528 -2.724 1.00 1.00 C ATOM 337 CE2 TYR A 25 -8.442 -2.172 -3.413 1.00 2.12 C ATOM 338 CZ TYR A 25 -7.396 -3.046 -3.081 1.00 0.97 C ATOM 339 OH TYR A 25 -7.608 -4.390 -3.081 1.00 1.34 O ATOM 0 H TYR A 25 -6.384 3.697 -2.891 1.00 0.16 H new ATOM 0 HA TYR A 25 -5.020 1.431 -1.907 1.00 0.17 H new ATOM 0 HB2 TYR A 25 -7.430 1.640 -2.241 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.190 1.645 -3.977 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -4.931 -0.754 -2.559 1.00 1.18 H new ATOM 0 HD2 TYR A 25 -9.040 -0.116 -3.664 1.00 1.83 H new ATOM 0 HE1 TYR A 25 -5.353 -3.195 -2.418 1.00 1.00 H new ATOM 0 HE2 TYR A 25 -9.412 -2.568 -3.674 1.00 2.12 H new ATOM 0 HH TYR A 25 -8.531 -4.576 -3.353 1.00 1.34 H new ATOM 349 N MET A 26 -4.705 1.899 -5.195 1.00 0.20 N ATOM 350 CA MET A 26 -3.870 1.444 -6.284 1.00 0.24 C ATOM 351 C MET A 26 -2.456 2.027 -6.172 1.00 0.19 C ATOM 352 O MET A 26 -1.503 1.449 -6.699 1.00 0.31 O ATOM 353 CB MET A 26 -4.602 1.651 -7.612 1.00 0.52 C ATOM 354 CG MET A 26 -5.411 0.376 -7.913 1.00 1.07 C ATOM 355 SD MET A 26 -6.572 -0.139 -6.610 1.00 2.77 S ATOM 356 CE MET A 26 -6.562 -1.935 -6.772 1.00 3.45 C ATOM 0 H MET A 26 -5.465 2.529 -5.450 1.00 0.20 H new ATOM 0 HA MET A 26 -3.697 0.369 -6.230 1.00 0.24 H new ATOM 0 HB2 MET A 26 -5.262 2.516 -7.552 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.890 1.848 -8.413 1.00 0.52 H new ATOM 0 HG2 MET A 26 -5.972 0.531 -8.835 1.00 1.07 H new ATOM 0 HG3 MET A 26 -4.714 -0.441 -8.098 1.00 1.07 H new ATOM 0 HE1 MET A 26 -7.272 -2.368 -6.067 1.00 3.45 H new ATOM 0 HE2 MET A 26 -6.845 -2.210 -7.788 1.00 3.45 H new ATOM 0 HE3 MET A 26 -5.563 -2.314 -6.559 1.00 3.45 H new ATOM 366 N THR A 27 -2.280 3.115 -5.423 1.00 0.18 N ATOM 367 CA THR A 27 -0.967 3.684 -5.216 1.00 0.20 C ATOM 368 C THR A 27 -0.202 2.801 -4.241 1.00 0.18 C ATOM 369 O THR A 27 0.893 2.333 -4.566 1.00 0.19 O ATOM 370 CB THR A 27 -1.072 5.130 -4.739 1.00 0.32 C ATOM 371 OG1 THR A 27 -1.252 5.953 -5.871 1.00 0.43 O ATOM 372 CG2 THR A 27 0.207 5.633 -4.059 1.00 0.35 C ATOM 0 H THR A 27 -3.036 3.613 -4.953 1.00 0.18 H new ATOM 0 HA THR A 27 -0.417 3.715 -6.156 1.00 0.20 H new ATOM 0 HB THR A 27 -1.896 5.168 -4.026 1.00 0.32 H new ATOM 0 HG1 THR A 27 -2.202 5.976 -6.111 1.00 0.43 H new ATOM 0 HG21 THR A 27 0.068 6.667 -3.743 1.00 0.35 H new ATOM 0 HG22 THR A 27 0.424 5.013 -3.189 1.00 0.35 H new ATOM 0 HG23 THR A 27 1.039 5.577 -4.761 1.00 0.35 H new ATOM 380 N CYS A 28 -0.782 2.557 -3.061 1.00 0.18 N ATOM 381 CA CYS A 28 -0.189 1.660 -2.088 1.00 0.21 C ATOM 382 C CYS A 28 0.089 0.334 -2.751 1.00 0.19 C ATOM 383 O CYS A 28 1.155 -0.216 -2.514 1.00 0.22 O ATOM 384 CB CYS A 28 -1.023 1.507 -0.808 1.00 0.26 C ATOM 385 SG CYS A 28 -2.596 0.654 -0.885 1.00 1.09 S ATOM 0 H CYS A 28 -1.664 2.974 -2.765 1.00 0.18 H new ATOM 0 HA CYS A 28 0.749 2.100 -1.750 1.00 0.21 H new ATOM 0 HB2 CYS A 28 -0.405 0.990 -0.074 1.00 0.26 H new ATOM 0 HB3 CYS A 28 -1.211 2.507 -0.418 1.00 0.26 H new ATOM 390 N ILE A 29 -0.779 -0.135 -3.650 1.00 0.18 N ATOM 391 CA ILE A 29 -0.517 -1.360 -4.366 1.00 0.21 C ATOM 392 C ILE A 29 0.787 -1.187 -5.132 1.00 0.28 C ATOM 393 O ILE A 29 1.758 -1.881 -4.866 1.00 0.36 O ATOM 394 CB ILE A 29 -1.676 -1.792 -5.274 1.00 0.27 C ATOM 395 CG1 ILE A 29 -2.893 -2.297 -4.484 1.00 0.30 C ATOM 396 CG2 ILE A 29 -1.198 -2.892 -6.224 1.00 0.32 C ATOM 397 CD1 ILE A 29 -2.647 -3.598 -3.717 1.00 0.30 C ATOM 0 H ILE A 29 -1.660 0.320 -3.890 1.00 0.18 H new ATOM 0 HA ILE A 29 -0.421 -2.175 -3.649 1.00 0.21 H new ATOM 0 HB ILE A 29 -1.993 -0.911 -5.832 1.00 0.27 H new ATOM 0 HG12 ILE A 29 -3.200 -1.525 -3.778 1.00 0.30 H new ATOM 0 HG13 ILE A 29 -3.723 -2.447 -5.174 1.00 0.30 H new ATOM 0 HG21 ILE A 29 -2.021 -3.199 -6.869 1.00 0.32 H new ATOM 0 HG22 ILE A 29 -0.379 -2.514 -6.836 1.00 0.32 H new ATOM 0 HG23 ILE A 29 -0.852 -3.748 -5.645 1.00 0.32 H new ATOM 0 HD11 ILE A 29 -3.555 -3.885 -3.187 1.00 0.30 H new ATOM 0 HD12 ILE A 29 -2.371 -4.386 -4.417 1.00 0.30 H new ATOM 0 HD13 ILE A 29 -1.839 -3.450 -3.000 1.00 0.30 H new ATOM 409 N GLY A 30 0.813 -0.224 -6.049 1.00 0.29 N ATOM 410 CA GLY A 30 1.948 0.031 -6.916 1.00 0.33 C ATOM 411 C GLY A 30 3.279 0.181 -6.177 1.00 0.48 C ATOM 412 O GLY A 30 4.328 0.007 -6.791 1.00 0.95 O ATOM 0 H GLY A 30 0.030 0.409 -6.209 1.00 0.29 H new ATOM 0 HA2 GLY A 30 2.033 -0.785 -7.634 1.00 0.33 H new ATOM 0 HA3 GLY A 30 1.758 0.940 -7.487 1.00 0.33 H new ATOM 416 N ILE A 31 3.259 0.542 -4.893 1.00 0.31 N ATOM 417 CA ILE A 31 4.459 0.560 -4.065 1.00 0.35 C ATOM 418 C ILE A 31 4.681 -0.840 -3.488 1.00 0.34 C ATOM 419 O ILE A 31 5.700 -1.470 -3.739 1.00 0.39 O ATOM 420 CB ILE A 31 4.290 1.642 -2.978 1.00 0.37 C ATOM 421 CG1 ILE A 31 4.680 3.001 -3.585 1.00 0.42 C ATOM 422 CG2 ILE A 31 5.186 1.381 -1.754 1.00 0.41 C ATOM 423 CD1 ILE A 31 3.973 4.157 -2.872 1.00 0.43 C ATOM 0 H ILE A 31 2.412 0.829 -4.402 1.00 0.31 H new ATOM 0 HA ILE A 31 5.347 0.815 -4.644 1.00 0.35 H new ATOM 0 HB ILE A 31 3.252 1.628 -2.645 1.00 0.37 H new ATOM 0 HG12 ILE A 31 5.760 3.135 -3.516 1.00 0.42 H new ATOM 0 HG13 ILE A 31 4.424 3.014 -4.644 1.00 0.42 H new ATOM 0 HG21 ILE A 31 5.032 2.168 -1.016 1.00 0.41 H new ATOM 0 HG22 ILE A 31 4.930 0.417 -1.315 1.00 0.41 H new ATOM 0 HG23 ILE A 31 6.231 1.373 -2.063 1.00 0.41 H new ATOM 0 HD11 ILE A 31 4.272 5.102 -3.326 1.00 0.43 H new ATOM 0 HD12 ILE A 31 2.894 4.035 -2.964 1.00 0.43 H new ATOM 0 HD13 ILE A 31 4.250 4.158 -1.818 1.00 0.43 H new ATOM 435 N THR A 32 3.736 -1.334 -2.700 1.00 0.31 N ATOM 436 CA THR A 32 3.902 -2.570 -1.955 1.00 0.29 C ATOM 437 C THR A 32 4.199 -3.758 -2.879 1.00 0.34 C ATOM 438 O THR A 32 5.144 -4.517 -2.668 1.00 0.59 O ATOM 439 CB THR A 32 2.644 -2.815 -1.124 1.00 0.24 C ATOM 440 OG1 THR A 32 1.506 -2.802 -1.958 1.00 0.30 O ATOM 441 CG2 THR A 32 2.457 -1.771 -0.015 1.00 0.28 C ATOM 0 H THR A 32 2.830 -0.886 -2.560 1.00 0.31 H new ATOM 0 HA THR A 32 4.763 -2.473 -1.294 1.00 0.29 H new ATOM 0 HB THR A 32 2.764 -3.790 -0.651 1.00 0.24 H new ATOM 0 HG1 THR A 32 1.166 -1.886 -2.033 1.00 0.30 H new ATOM 0 HG21 THR A 32 1.548 -1.993 0.544 1.00 0.28 H new ATOM 0 HG22 THR A 32 3.313 -1.798 0.659 1.00 0.28 H new ATOM 0 HG23 THR A 32 2.376 -0.779 -0.459 1.00 0.28 H new ATOM 449 N THR A 33 3.393 -3.932 -3.922 1.00 0.25 N ATOM 450 CA THR A 33 3.570 -5.007 -4.877 1.00 0.27 C ATOM 451 C THR A 33 4.749 -4.714 -5.805 1.00 0.34 C ATOM 452 O THR A 33 5.031 -5.530 -6.685 1.00 0.44 O ATOM 453 CB THR A 33 2.262 -5.251 -5.654 1.00 0.26 C ATOM 454 OG1 THR A 33 1.957 -4.162 -6.504 1.00 0.33 O ATOM 455 CG2 THR A 33 1.096 -5.469 -4.698 1.00 0.24 C ATOM 0 H THR A 33 2.598 -3.326 -4.124 1.00 0.25 H new ATOM 0 HA THR A 33 3.807 -5.926 -4.341 1.00 0.27 H new ATOM 0 HB THR A 33 2.412 -6.145 -6.259 1.00 0.26 H new ATOM 0 HG1 THR A 33 1.908 -3.338 -5.976 1.00 0.33 H new ATOM 0 HG21 THR A 33 0.184 -5.639 -5.270 1.00 0.24 H new ATOM 0 HG22 THR A 33 1.298 -6.337 -4.070 1.00 0.24 H new ATOM 0 HG23 THR A 33 0.971 -4.587 -4.069 1.00 0.24 H new ATOM 463 N ASP A 34 5.433 -3.569 -5.667 1.00 0.35 N ATOM 464 CA ASP A 34 6.590 -3.325 -6.506 1.00 0.39 C ATOM 465 C ASP A 34 7.672 -4.365 -6.219 1.00 0.38 C ATOM 466 O ASP A 34 7.963 -4.630 -5.050 1.00 0.44 O ATOM 467 CB ASP A 34 7.154 -1.925 -6.285 1.00 0.58 C ATOM 468 CG ASP A 34 8.126 -1.619 -7.388 1.00 0.89 C ATOM 469 OD1 ASP A 34 7.646 -1.210 -8.468 1.00 1.89 O ATOM 470 OD2 ASP A 34 9.337 -1.790 -7.169 1.00 1.97 O ATOM 0 H ASP A 34 5.208 -2.827 -5.004 1.00 0.35 H new ATOM 0 HA ASP A 34 6.271 -3.404 -7.545 1.00 0.39 H new ATOM 0 HB2 ASP A 34 6.349 -1.190 -6.276 1.00 0.58 H new ATOM 0 HB3 ASP A 34 7.650 -1.866 -5.316 1.00 0.58 H new