USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 42 ASN : amide:sc= -0.21 K(o=-0.21,f=-2!) USER MOD Single : A 43 LYS NZ :NH3+ 158:sc= -0.114 (180deg=-0.561) USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.758 X(o=-0.76,f=-1.2) USER MOD Single : A 51 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.29) USER MOD Single : A 52 ASN : amide:sc= -0.373 X(o=-0.37,f=-0.17) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc=-0.00722 X(o=-0.0072,f=0) USER MOD Single : A 64 THR OG1 : rot 113:sc= -0.74 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 2.112 0.096 -0.211 1.00 54.55 N ATOM 2 CA ILE A 38 2.909 -0.072 -1.420 1.00 23.44 C ATOM 3 C ILE A 38 3.568 -1.447 -1.456 1.00 30.32 C ATOM 4 O ILE A 38 3.206 -2.299 -2.267 1.00 32.13 O ATOM 5 CB ILE A 38 4.000 1.010 -1.530 1.00 74.22 C ATOM 6 CG1 ILE A 38 3.388 2.401 -1.351 1.00 61.20 C ATOM 7 CG2 ILE A 38 4.713 0.907 -2.870 1.00 4.52 C ATOM 8 CD1 ILE A 38 2.396 2.769 -2.432 1.00 31.51 C ATOM 0 HA ILE A 38 2.226 0.024 -2.264 1.00 23.44 H new ATOM 0 HB ILE A 38 4.732 0.851 -0.738 1.00 74.22 H new ATOM 0 HG12 ILE A 38 2.891 2.448 -0.382 1.00 61.20 H new ATOM 0 HG13 ILE A 38 4.188 3.142 -1.336 1.00 61.20 H new ATOM 0 HG21 ILE A 38 5.481 1.678 -2.934 1.00 4.52 H new ATOM 0 HG22 ILE A 38 5.176 -0.075 -2.961 1.00 4.52 H new ATOM 0 HG23 ILE A 38 3.993 1.045 -3.677 1.00 4.52 H new ATOM 0 HD11 ILE A 38 2.003 3.767 -2.241 1.00 31.51 H new ATOM 0 HD12 ILE A 38 2.893 2.754 -3.402 1.00 31.51 H new ATOM 0 HD13 ILE A 38 1.576 2.051 -2.433 1.00 31.51 H new ATOM 20 N ALA A 39 4.536 -1.657 -0.570 1.00 3.10 N ATOM 21 CA ALA A 39 5.243 -2.930 -0.498 1.00 1.43 C ATOM 22 C ALA A 39 4.327 -4.038 0.011 1.00 5.11 C ATOM 23 O ALA A 39 4.531 -5.213 -0.296 1.00 35.04 O ATOM 24 CB ALA A 39 6.468 -2.803 0.396 1.00 43.15 C ATOM 0 H ALA A 39 4.849 -0.962 0.108 1.00 3.10 H new ATOM 0 HA ALA A 39 5.567 -3.196 -1.504 1.00 1.43 H new ATOM 0 HB1 ALA A 39 6.987 -3.761 0.441 1.00 43.15 H new ATOM 0 HB2 ALA A 39 7.138 -2.046 -0.011 1.00 43.15 H new ATOM 0 HB3 ALA A 39 6.158 -2.511 1.399 1.00 43.15 H new ATOM 30 N ILE A 40 3.321 -3.656 0.790 1.00 73.33 N ATOM 31 CA ILE A 40 2.374 -4.619 1.340 1.00 3.52 C ATOM 32 C ILE A 40 1.434 -5.145 0.261 1.00 45.54 C ATOM 33 O ILE A 40 1.404 -6.343 -0.022 1.00 22.14 O ATOM 34 CB ILE A 40 1.538 -3.999 2.476 1.00 62.33 C ATOM 35 CG1 ILE A 40 2.424 -3.702 3.687 1.00 22.43 C ATOM 36 CG2 ILE A 40 0.398 -4.930 2.862 1.00 50.42 C ATOM 37 CD1 ILE A 40 3.237 -2.435 3.545 1.00 2.22 C ATOM 0 H ILE A 40 3.140 -2.688 1.055 1.00 73.33 H new ATOM 0 HA ILE A 40 2.961 -5.446 1.740 1.00 3.52 H new ATOM 0 HB ILE A 40 1.111 -3.060 2.123 1.00 62.33 H new ATOM 0 HG12 ILE A 40 1.797 -3.624 4.575 1.00 22.43 H new ATOM 0 HG13 ILE A 40 3.100 -4.542 3.847 1.00 22.43 H new ATOM 0 HG21 ILE A 40 -0.184 -4.479 3.666 1.00 50.42 H new ATOM 0 HG22 ILE A 40 -0.245 -5.096 1.998 1.00 50.42 H new ATOM 0 HG23 ILE A 40 0.805 -5.883 3.200 1.00 50.42 H new ATOM 0 HD11 ILE A 40 3.841 -2.288 4.440 1.00 2.22 H new ATOM 0 HD12 ILE A 40 3.890 -2.517 2.676 1.00 2.22 H new ATOM 0 HD13 ILE A 40 2.567 -1.585 3.416 1.00 2.22 H new ATOM 49 N LEU A 41 0.670 -4.241 -0.342 1.00 14.45 N ATOM 50 CA LEU A 41 -0.271 -4.613 -1.393 1.00 10.52 C ATOM 51 C LEU A 41 0.446 -5.316 -2.541 1.00 34.33 C ATOM 52 O LEU A 41 -0.063 -6.286 -3.102 1.00 12.43 O ATOM 53 CB LEU A 41 -0.999 -3.373 -1.915 1.00 13.32 C ATOM 54 CG LEU A 41 -2.186 -3.633 -2.844 1.00 4.42 C ATOM 55 CD1 LEU A 41 -3.283 -4.387 -2.110 1.00 32.02 C ATOM 56 CD2 LEU A 41 -2.720 -2.323 -3.406 1.00 21.14 C ATOM 0 H LEU A 41 0.684 -3.245 -0.121 1.00 14.45 H new ATOM 0 HA LEU A 41 -1.000 -5.302 -0.967 1.00 10.52 H new ATOM 0 HB2 LEU A 41 -1.352 -2.797 -1.060 1.00 13.32 H new ATOM 0 HB3 LEU A 41 -0.279 -2.749 -2.444 1.00 13.32 H new ATOM 0 HG LEU A 41 -1.844 -4.249 -3.675 1.00 4.42 H new ATOM 0 HD11 LEU A 41 -4.119 -4.563 -2.787 1.00 32.02 H new ATOM 0 HD12 LEU A 41 -2.894 -5.342 -1.757 1.00 32.02 H new ATOM 0 HD13 LEU A 41 -3.623 -3.797 -1.259 1.00 32.02 H new ATOM 0 HD21 LEU A 41 -3.564 -2.527 -4.065 1.00 21.14 H new ATOM 0 HD22 LEU A 41 -3.046 -1.682 -2.587 1.00 21.14 H new ATOM 0 HD23 LEU A 41 -1.933 -1.821 -3.969 1.00 21.14 H new ATOM 68 N ASN A 42 1.631 -4.822 -2.883 1.00 21.20 N ATOM 69 CA ASN A 42 2.419 -5.405 -3.963 1.00 50.11 C ATOM 70 C ASN A 42 2.769 -6.858 -3.658 1.00 70.32 C ATOM 71 O ASN A 42 2.662 -7.729 -4.522 1.00 51.12 O ATOM 72 CB ASN A 42 3.699 -4.596 -4.183 1.00 12.33 C ATOM 73 CG ASN A 42 3.474 -3.388 -5.072 1.00 71.32 C ATOM 74 OD1 ASN A 42 2.520 -3.345 -5.849 1.00 41.05 O ATOM 75 ND2 ASN A 42 4.354 -2.400 -4.962 1.00 21.11 N ATOM 0 H ASN A 42 2.067 -4.020 -2.428 1.00 21.20 H new ATOM 0 HA ASN A 42 1.819 -5.377 -4.872 1.00 50.11 H new ATOM 0 HB2 ASN A 42 4.088 -4.267 -3.219 1.00 12.33 H new ATOM 0 HB3 ASN A 42 4.458 -5.237 -4.631 1.00 12.33 H new ATOM 0 HD21 ASN A 42 4.254 -1.562 -5.535 1.00 21.11 H new ATOM 0 HD22 ASN A 42 5.130 -2.479 -4.304 1.00 21.11 H new ATOM 82 N LYS A 43 3.187 -7.114 -2.423 1.00 43.23 N ATOM 83 CA LYS A 43 3.552 -8.461 -2.002 1.00 33.22 C ATOM 84 C LYS A 43 2.364 -9.410 -2.126 1.00 71.14 C ATOM 85 O LYS A 43 2.419 -10.396 -2.862 1.00 73.34 O ATOM 86 CB LYS A 43 4.057 -8.447 -0.557 1.00 41.33 C ATOM 87 CG LYS A 43 4.610 -9.783 -0.093 1.00 30.00 C ATOM 88 CD LYS A 43 6.054 -9.971 -0.528 1.00 54.22 C ATOM 89 CE LYS A 43 7.000 -9.110 0.294 1.00 22.14 C ATOM 90 NZ LYS A 43 6.957 -9.464 1.740 1.00 32.02 N ATOM 0 H LYS A 43 3.281 -6.405 -1.696 1.00 43.23 H new ATOM 0 HA LYS A 43 4.349 -8.816 -2.656 1.00 33.22 H new ATOM 0 HB2 LYS A 43 4.834 -7.688 -0.460 1.00 41.33 H new ATOM 0 HB3 LYS A 43 3.240 -8.153 0.102 1.00 41.33 H new ATOM 0 HG2 LYS A 43 4.545 -9.847 0.993 1.00 30.00 H new ATOM 0 HG3 LYS A 43 3.999 -10.591 -0.497 1.00 30.00 H new ATOM 0 HD2 LYS A 43 6.333 -11.020 -0.425 1.00 54.22 H new ATOM 0 HD3 LYS A 43 6.153 -9.717 -1.583 1.00 54.22 H new ATOM 0 HE2 LYS A 43 8.017 -9.230 -0.079 1.00 22.14 H new ATOM 0 HE3 LYS A 43 6.736 -8.060 0.169 1.00 22.14 H new ATOM 0 HZ1 LYS A 43 7.835 -9.150 2.200 1.00 32.02 H new ATOM 0 HZ2 LYS A 43 6.144 -8.995 2.188 1.00 32.02 H new ATOM 0 HZ3 LYS A 43 6.861 -10.495 1.842 1.00 32.02 H new ATOM 104 N LEU A 44 1.291 -9.106 -1.404 1.00 42.34 N ATOM 105 CA LEU A 44 0.089 -9.931 -1.435 1.00 73.15 C ATOM 106 C LEU A 44 -0.373 -10.166 -2.870 1.00 33.40 C ATOM 107 O LEU A 44 -0.672 -11.296 -3.259 1.00 21.21 O ATOM 108 CB LEU A 44 -1.030 -9.268 -0.630 1.00 3.13 C ATOM 109 CG LEU A 44 -1.050 -9.574 0.868 1.00 0.03 C ATOM 110 CD1 LEU A 44 0.282 -9.211 1.505 1.00 3.24 C ATOM 111 CD2 LEU A 44 -2.189 -8.830 1.549 1.00 14.14 C ATOM 0 H LEU A 44 1.229 -8.294 -0.790 1.00 42.34 H new ATOM 0 HA LEU A 44 0.329 -10.895 -0.987 1.00 73.15 H new ATOM 0 HB2 LEU A 44 -0.953 -8.188 -0.759 1.00 3.13 H new ATOM 0 HB3 LEU A 44 -1.986 -9.572 -1.056 1.00 3.13 H new ATOM 0 HG LEU A 44 -1.212 -10.644 0.998 1.00 0.03 H new ATOM 0 HD11 LEU A 44 0.249 -9.436 2.571 1.00 3.24 H new ATOM 0 HD12 LEU A 44 1.079 -9.789 1.037 1.00 3.24 H new ATOM 0 HD13 LEU A 44 0.475 -8.147 1.364 1.00 3.24 H new ATOM 0 HD21 LEU A 44 -2.188 -9.060 2.615 1.00 14.14 H new ATOM 0 HD22 LEU A 44 -2.058 -7.757 1.409 1.00 14.14 H new ATOM 0 HD23 LEU A 44 -3.138 -9.140 1.112 1.00 14.14 H new ATOM 123 N CYS A 45 -0.428 -9.094 -3.652 1.00 3.02 N ATOM 124 CA CYS A 45 -0.852 -9.184 -5.045 1.00 1.25 C ATOM 125 C CYS A 45 0.072 -10.103 -5.836 1.00 64.12 C ATOM 126 O CYS A 45 -0.386 -11.000 -6.543 1.00 41.10 O ATOM 127 CB CYS A 45 -0.877 -7.794 -5.682 1.00 53.02 C ATOM 128 SG CYS A 45 -2.416 -6.885 -5.410 1.00 12.33 S ATOM 0 H CYS A 45 -0.184 -8.152 -3.345 1.00 3.02 H new ATOM 0 HA CYS A 45 -1.858 -9.604 -5.067 1.00 1.25 H new ATOM 0 HB2 CYS A 45 -0.047 -7.209 -5.285 1.00 53.02 H new ATOM 0 HB3 CYS A 45 -0.712 -7.895 -6.755 1.00 53.02 H new ATOM 0 HG CYS A 45 -2.340 -5.721 -5.984 1.00 12.33 H new ATOM 134 N GLU A 46 1.376 -9.872 -5.713 1.00 52.02 N ATOM 135 CA GLU A 46 2.364 -10.678 -6.420 1.00 30.42 C ATOM 136 C GLU A 46 2.162 -12.163 -6.131 1.00 32.13 C ATOM 137 O GLU A 46 2.515 -13.019 -6.943 1.00 2.52 O ATOM 138 CB GLU A 46 3.779 -10.258 -6.019 1.00 4.32 C ATOM 139 CG GLU A 46 4.864 -11.168 -6.569 1.00 60.41 C ATOM 140 CD GLU A 46 6.256 -10.736 -6.151 1.00 61.30 C ATOM 141 OE1 GLU A 46 6.978 -10.164 -6.994 1.00 25.24 O ATOM 142 OE2 GLU A 46 6.623 -10.971 -4.980 1.00 52.43 O ATOM 0 H GLU A 46 1.772 -9.134 -5.131 1.00 52.02 H new ATOM 0 HA GLU A 46 2.233 -10.512 -7.489 1.00 30.42 H new ATOM 0 HB2 GLU A 46 3.959 -9.241 -6.367 1.00 4.32 H new ATOM 0 HB3 GLU A 46 3.849 -10.240 -4.931 1.00 4.32 H new ATOM 0 HG2 GLU A 46 4.686 -12.187 -6.226 1.00 60.41 H new ATOM 0 HG3 GLU A 46 4.804 -11.182 -7.657 1.00 60.41 H new ATOM 149 N TYR A 47 1.592 -12.461 -4.969 1.00 32.05 N ATOM 150 CA TYR A 47 1.345 -13.842 -4.570 1.00 0.30 C ATOM 151 C TYR A 47 -0.050 -14.290 -4.994 1.00 72.12 C ATOM 152 O TYR A 47 -0.313 -15.483 -5.141 1.00 43.14 O ATOM 153 CB TYR A 47 1.503 -13.994 -3.056 1.00 44.42 C ATOM 154 CG TYR A 47 2.939 -13.924 -2.588 1.00 2.15 C ATOM 155 CD1 TYR A 47 3.292 -13.165 -1.479 1.00 4.34 C ATOM 156 CD2 TYR A 47 3.943 -14.616 -3.254 1.00 32.11 C ATOM 157 CE1 TYR A 47 4.603 -13.097 -1.047 1.00 60.40 C ATOM 158 CE2 TYR A 47 5.256 -14.556 -2.829 1.00 13.34 C ATOM 159 CZ TYR A 47 5.581 -13.795 -1.725 1.00 31.00 C ATOM 160 OH TYR A 47 6.888 -13.731 -1.299 1.00 72.21 O ATOM 0 H TYR A 47 1.292 -11.765 -4.286 1.00 32.05 H new ATOM 0 HA TYR A 47 2.078 -14.474 -5.070 1.00 0.30 H new ATOM 0 HB2 TYR A 47 0.929 -13.212 -2.559 1.00 44.42 H new ATOM 0 HB3 TYR A 47 1.075 -14.948 -2.748 1.00 44.42 H new ATOM 0 HD1 TYR A 47 2.528 -12.619 -0.945 1.00 4.34 H new ATOM 0 HD2 TYR A 47 3.692 -15.211 -4.119 1.00 32.11 H new ATOM 0 HE1 TYR A 47 4.860 -12.501 -0.184 1.00 60.40 H new ATOM 0 HE2 TYR A 47 6.024 -15.102 -3.358 1.00 13.34 H new ATOM 0 HH TYR A 47 7.450 -14.280 -1.885 1.00 72.21 H new ATOM 170 N ASN A 48 -0.941 -13.324 -5.190 1.00 13.44 N ATOM 171 CA ASN A 48 -2.310 -13.617 -5.597 1.00 74.33 C ATOM 172 C ASN A 48 -2.474 -13.463 -7.106 1.00 43.03 C ATOM 173 O ASN A 48 -3.583 -13.549 -7.634 1.00 23.23 O ATOM 174 CB ASN A 48 -3.290 -12.694 -4.870 1.00 33.31 C ATOM 175 CG ASN A 48 -3.217 -12.846 -3.363 1.00 11.22 C ATOM 176 OD1 ASN A 48 -3.159 -11.858 -2.631 1.00 3.14 O ATOM 177 ND2 ASN A 48 -3.220 -14.088 -2.892 1.00 44.34 N ATOM 0 H ASN A 48 -0.739 -12.331 -5.073 1.00 13.44 H new ATOM 0 HA ASN A 48 -2.528 -14.651 -5.329 1.00 74.33 H new ATOM 0 HB2 ASN A 48 -3.078 -11.659 -5.139 1.00 33.31 H new ATOM 0 HB3 ASN A 48 -4.305 -12.909 -5.206 1.00 33.31 H new ATOM 0 HD21 ASN A 48 -3.173 -14.252 -1.886 1.00 44.34 H new ATOM 0 HD22 ASN A 48 -3.269 -14.878 -3.536 1.00 44.34 H new ATOM 184 N VAL A 49 -1.361 -13.235 -7.796 1.00 44.22 N ATOM 185 CA VAL A 49 -1.379 -13.070 -9.245 1.00 33.22 C ATOM 186 C VAL A 49 -0.508 -14.118 -9.928 1.00 71.22 C ATOM 187 O VAL A 49 -0.840 -14.609 -11.008 1.00 1.14 O ATOM 188 CB VAL A 49 -0.894 -11.668 -9.657 1.00 12.54 C ATOM 189 CG1 VAL A 49 -0.856 -11.539 -11.172 1.00 24.13 C ATOM 190 CG2 VAL A 49 -1.784 -10.596 -9.045 1.00 2.21 C ATOM 0 H VAL A 49 -0.435 -13.160 -7.375 1.00 44.22 H new ATOM 0 HA VAL A 49 -2.413 -13.196 -9.565 1.00 33.22 H new ATOM 0 HB VAL A 49 0.119 -11.528 -9.279 1.00 12.54 H new ATOM 0 HG11 VAL A 49 -0.511 -10.541 -11.444 1.00 24.13 H new ATOM 0 HG12 VAL A 49 -0.174 -12.283 -11.584 1.00 24.13 H new ATOM 0 HG13 VAL A 49 -1.856 -11.700 -11.576 1.00 24.13 H new ATOM 0 HG21 VAL A 49 -1.427 -9.611 -9.346 1.00 2.21 H new ATOM 0 HG22 VAL A 49 -2.808 -10.732 -9.391 1.00 2.21 H new ATOM 0 HG23 VAL A 49 -1.755 -10.676 -7.958 1.00 2.21 H new ATOM 200 N PHE A 50 0.608 -14.458 -9.292 1.00 43.43 N ATOM 201 CA PHE A 50 1.529 -15.448 -9.839 1.00 53.20 C ATOM 202 C PHE A 50 1.596 -16.681 -8.943 1.00 31.10 C ATOM 203 O PHE A 50 1.779 -17.801 -9.421 1.00 44.15 O ATOM 204 CB PHE A 50 2.925 -14.843 -9.999 1.00 61.44 C ATOM 205 CG PHE A 50 2.939 -13.570 -10.796 1.00 3.02 C ATOM 206 CD1 PHE A 50 2.651 -12.357 -10.192 1.00 40.41 C ATOM 207 CD2 PHE A 50 3.241 -13.586 -12.148 1.00 24.21 C ATOM 208 CE1 PHE A 50 2.663 -11.184 -10.923 1.00 14.42 C ATOM 209 CE2 PHE A 50 3.255 -12.416 -12.884 1.00 31.22 C ATOM 210 CZ PHE A 50 2.966 -11.213 -12.270 1.00 61.20 C ATOM 0 H PHE A 50 0.897 -14.063 -8.397 1.00 43.43 H new ATOM 0 HA PHE A 50 1.158 -15.752 -10.818 1.00 53.20 H new ATOM 0 HB2 PHE A 50 3.343 -14.649 -9.011 1.00 61.44 H new ATOM 0 HB3 PHE A 50 3.575 -15.572 -10.483 1.00 61.44 H new ATOM 0 HD1 PHE A 50 2.415 -12.328 -9.139 1.00 40.41 H new ATOM 0 HD2 PHE A 50 3.468 -14.524 -12.633 1.00 24.21 H new ATOM 0 HE1 PHE A 50 2.435 -10.245 -10.441 1.00 14.42 H new ATOM 0 HE2 PHE A 50 3.492 -12.442 -13.937 1.00 31.22 H new ATOM 0 HZ PHE A 50 2.977 -10.297 -12.842 1.00 61.20 H new ATOM 220 N HIS A 51 1.446 -16.467 -7.640 1.00 24.15 N ATOM 221 CA HIS A 51 1.490 -17.561 -6.675 1.00 50.43 C ATOM 222 C HIS A 51 0.081 -18.001 -6.289 1.00 1.31 C ATOM 223 O HIS A 51 -0.137 -18.533 -5.201 1.00 42.43 O ATOM 224 CB HIS A 51 2.265 -17.137 -5.427 1.00 70.51 C ATOM 225 CG HIS A 51 3.018 -18.259 -4.781 1.00 65.10 C ATOM 226 ND1 HIS A 51 3.807 -19.142 -5.488 1.00 51.15 N ATOM 227 CD2 HIS A 51 3.102 -18.638 -3.484 1.00 61.13 C ATOM 228 CE1 HIS A 51 4.341 -20.016 -4.655 1.00 65.51 C ATOM 229 NE2 HIS A 51 3.930 -19.733 -3.433 1.00 10.54 N ATOM 0 H HIS A 51 1.293 -15.547 -7.228 1.00 24.15 H new ATOM 0 HA HIS A 51 2.000 -18.404 -7.141 1.00 50.43 H new ATOM 0 HB2 HIS A 51 2.966 -16.347 -5.695 1.00 70.51 H new ATOM 0 HB3 HIS A 51 1.569 -16.713 -4.703 1.00 70.51 H new ATOM 0 HD2 HIS A 51 2.610 -18.167 -2.646 1.00 61.13 H new ATOM 0 HE1 HIS A 51 5.002 -20.825 -4.927 1.00 65.51 H new ATOM 0 HE2 HIS A 51 4.186 -20.244 -2.588 1.00 10.54 H new ATOM 237 N ASN A 52 -0.872 -17.774 -7.187 1.00 63.04 N ATOM 238 CA ASN A 52 -2.260 -18.146 -6.940 1.00 0.04 C ATOM 239 C ASN A 52 -2.850 -18.877 -8.142 1.00 13.42 C ATOM 240 O ASN A 52 -2.442 -18.651 -9.281 1.00 71.43 O ATOM 241 CB ASN A 52 -3.094 -16.903 -6.624 1.00 53.21 C ATOM 242 CG ASN A 52 -4.584 -17.164 -6.730 1.00 73.32 C ATOM 243 OD1 ASN A 52 -5.168 -17.846 -5.887 1.00 63.24 O ATOM 244 ND2 ASN A 52 -5.207 -16.622 -7.770 1.00 15.22 N ATOM 0 H ASN A 52 -0.708 -17.334 -8.093 1.00 63.04 H new ATOM 0 HA ASN A 52 -2.283 -18.818 -6.082 1.00 0.04 H new ATOM 0 HB2 ASN A 52 -2.859 -16.558 -5.617 1.00 53.21 H new ATOM 0 HB3 ASN A 52 -2.819 -16.101 -7.309 1.00 53.21 H new ATOM 0 HD21 ASN A 52 -6.209 -16.764 -7.895 1.00 15.22 H new ATOM 0 HD22 ASN A 52 -4.683 -16.064 -8.444 1.00 15.22 H new ATOM 251 N LYS A 53 -3.814 -19.753 -7.880 1.00 12.22 N ATOM 252 CA LYS A 53 -4.463 -20.516 -8.939 1.00 35.22 C ATOM 253 C LYS A 53 -5.980 -20.368 -8.865 1.00 42.45 C ATOM 254 O LYS A 53 -6.496 -19.493 -8.168 1.00 62.24 O ATOM 255 CB LYS A 53 -4.080 -21.994 -8.839 1.00 21.31 C ATOM 256 CG LYS A 53 -4.714 -22.709 -7.658 1.00 2.32 C ATOM 257 CD LYS A 53 -3.672 -23.428 -6.817 1.00 14.44 C ATOM 258 CE LYS A 53 -2.905 -22.458 -5.931 1.00 43.24 C ATOM 259 NZ LYS A 53 -1.500 -22.901 -5.710 1.00 74.24 N ATOM 0 H LYS A 53 -4.163 -19.952 -6.943 1.00 12.22 H new ATOM 0 HA LYS A 53 -4.123 -20.122 -9.897 1.00 35.22 H new ATOM 0 HB2 LYS A 53 -4.373 -22.500 -9.759 1.00 21.31 H new ATOM 0 HB3 LYS A 53 -2.996 -22.075 -8.763 1.00 21.31 H new ATOM 0 HG2 LYS A 53 -5.248 -21.988 -7.039 1.00 2.32 H new ATOM 0 HG3 LYS A 53 -5.450 -23.427 -8.019 1.00 2.32 H new ATOM 0 HD2 LYS A 53 -4.159 -24.181 -6.197 1.00 14.44 H new ATOM 0 HD3 LYS A 53 -2.976 -23.954 -7.470 1.00 14.44 H new ATOM 0 HE2 LYS A 53 -2.906 -21.469 -6.389 1.00 43.24 H new ATOM 0 HE3 LYS A 53 -3.412 -22.365 -4.971 1.00 43.24 H new ATOM 0 HZ1 LYS A 53 -1.011 -22.214 -5.102 1.00 74.24 H new ATOM 0 HZ2 LYS A 53 -1.498 -23.834 -5.250 1.00 74.24 H new ATOM 0 HZ3 LYS A 53 -1.008 -22.965 -6.624 1.00 74.24 H new ATOM 273 N THR A 54 -6.690 -21.228 -9.588 1.00 71.23 N ATOM 274 CA THR A 54 -8.147 -21.193 -9.605 1.00 1.33 C ATOM 275 C THR A 54 -8.659 -19.832 -10.063 1.00 4.35 C ATOM 276 O THR A 54 -9.237 -19.079 -9.279 1.00 34.13 O ATOM 277 CB THR A 54 -8.732 -21.508 -8.215 1.00 53.31 C ATOM 278 OG1 THR A 54 -8.206 -22.749 -7.732 1.00 14.21 O ATOM 279 CG2 THR A 54 -10.251 -21.582 -8.272 1.00 24.13 C ATOM 0 H THR A 54 -6.279 -21.958 -10.170 1.00 71.23 H new ATOM 0 HA THR A 54 -8.474 -21.957 -10.311 1.00 1.33 H new ATOM 0 HB THR A 54 -8.448 -20.705 -7.535 1.00 53.31 H new ATOM 0 HG1 THR A 54 -8.581 -22.941 -6.847 1.00 14.21 H new ATOM 0 HG21 THR A 54 -10.642 -21.805 -7.279 1.00 24.13 H new ATOM 0 HG22 THR A 54 -10.649 -20.626 -8.612 1.00 24.13 H new ATOM 0 HG23 THR A 54 -10.551 -22.368 -8.965 1.00 24.13 H new ATOM 287 N PHE A 55 -8.442 -19.521 -11.336 1.00 75.55 N ATOM 288 CA PHE A 55 -8.882 -18.250 -11.899 1.00 10.21 C ATOM 289 C PHE A 55 -10.369 -18.291 -12.240 1.00 2.23 C ATOM 290 O PHE A 55 -10.848 -19.241 -12.858 1.00 0.14 O ATOM 291 CB PHE A 55 -8.069 -17.914 -13.151 1.00 13.51 C ATOM 292 CG PHE A 55 -6.767 -17.226 -12.854 1.00 14.03 C ATOM 293 CD1 PHE A 55 -6.252 -16.282 -13.727 1.00 14.51 C ATOM 294 CD2 PHE A 55 -6.058 -17.525 -11.701 1.00 54.53 C ATOM 295 CE1 PHE A 55 -5.055 -15.647 -13.456 1.00 42.32 C ATOM 296 CE2 PHE A 55 -4.861 -16.893 -11.425 1.00 43.31 C ATOM 297 CZ PHE A 55 -4.358 -15.954 -12.304 1.00 44.52 C ATOM 0 H PHE A 55 -7.964 -20.132 -11.998 1.00 75.55 H new ATOM 0 HA PHE A 55 -8.721 -17.474 -11.150 1.00 10.21 H new ATOM 0 HB2 PHE A 55 -7.868 -18.833 -13.701 1.00 13.51 H new ATOM 0 HB3 PHE A 55 -8.667 -17.277 -13.803 1.00 13.51 H new ATOM 0 HD1 PHE A 55 -6.792 -16.039 -14.630 1.00 14.51 H new ATOM 0 HD2 PHE A 55 -6.446 -18.260 -11.011 1.00 54.53 H new ATOM 0 HE1 PHE A 55 -4.665 -14.912 -14.144 1.00 42.32 H new ATOM 0 HE2 PHE A 55 -4.319 -17.133 -10.522 1.00 43.31 H new ATOM 0 HZ PHE A 55 -3.421 -15.461 -12.091 1.00 44.52 H new ATOM 307 N GLU A 56 -11.092 -17.253 -11.831 1.00 73.03 N ATOM 308 CA GLU A 56 -12.525 -17.171 -12.092 1.00 64.31 C ATOM 309 C GLU A 56 -12.941 -15.735 -12.395 1.00 15.24 C ATOM 310 O GLU A 56 -12.110 -14.826 -12.413 1.00 14.20 O ATOM 311 CB GLU A 56 -13.315 -17.702 -10.894 1.00 42.30 C ATOM 312 CG GLU A 56 -12.886 -19.089 -10.448 1.00 24.31 C ATOM 313 CD GLU A 56 -13.886 -19.736 -9.509 1.00 43.22 C ATOM 314 OE1 GLU A 56 -13.491 -20.656 -8.763 1.00 10.53 O ATOM 315 OE2 GLU A 56 -15.064 -19.321 -9.521 1.00 42.05 O ATOM 0 H GLU A 56 -10.710 -16.458 -11.318 1.00 73.03 H new ATOM 0 HA GLU A 56 -12.746 -17.786 -12.964 1.00 64.31 H new ATOM 0 HB2 GLU A 56 -13.202 -17.010 -10.059 1.00 42.30 H new ATOM 0 HB3 GLU A 56 -14.375 -17.723 -11.149 1.00 42.30 H new ATOM 0 HG2 GLU A 56 -12.753 -19.723 -11.324 1.00 24.31 H new ATOM 0 HG3 GLU A 56 -11.917 -19.024 -9.952 1.00 24.31 H new ATOM 322 N LEU A 57 -14.234 -15.538 -12.632 1.00 4.31 N ATOM 323 CA LEU A 57 -14.762 -14.212 -12.934 1.00 74.24 C ATOM 324 C LEU A 57 -14.086 -13.147 -12.077 1.00 33.44 C ATOM 325 O LEU A 57 -13.476 -13.439 -11.048 1.00 30.31 O ATOM 326 CB LEU A 57 -16.275 -14.181 -12.708 1.00 21.11 C ATOM 327 CG LEU A 57 -16.799 -15.042 -11.558 1.00 13.41 C ATOM 328 CD1 LEU A 57 -17.777 -14.251 -10.702 1.00 62.02 C ATOM 329 CD2 LEU A 57 -17.457 -16.305 -12.094 1.00 14.41 C ATOM 0 H LEU A 57 -14.935 -16.279 -12.621 1.00 4.31 H new ATOM 0 HA LEU A 57 -14.552 -13.995 -13.981 1.00 74.24 H new ATOM 0 HB2 LEU A 57 -16.574 -13.148 -12.528 1.00 21.11 H new ATOM 0 HB3 LEU A 57 -16.766 -14.500 -13.627 1.00 21.11 H new ATOM 0 HG LEU A 57 -15.955 -15.334 -10.934 1.00 13.41 H new ATOM 0 HD11 LEU A 57 -18.140 -14.880 -9.889 1.00 62.02 H new ATOM 0 HD12 LEU A 57 -17.274 -13.377 -10.289 1.00 62.02 H new ATOM 0 HD13 LEU A 57 -18.619 -13.929 -11.315 1.00 62.02 H new ATOM 0 HD21 LEU A 57 -17.824 -16.905 -11.262 1.00 14.41 H new ATOM 0 HD22 LEU A 57 -18.291 -16.034 -12.741 1.00 14.41 H new ATOM 0 HD23 LEU A 57 -16.728 -16.881 -12.664 1.00 14.41 H new ATOM 341 N PRO A 58 -14.198 -11.882 -12.507 1.00 1.11 N ATOM 342 CA PRO A 58 -13.606 -10.747 -11.791 1.00 71.54 C ATOM 343 C PRO A 58 -14.312 -10.464 -10.470 1.00 2.22 C ATOM 344 O PRO A 58 -14.283 -9.340 -9.969 1.00 11.42 O ATOM 345 CB PRO A 58 -13.797 -9.578 -12.761 1.00 24.41 C ATOM 346 CG PRO A 58 -14.970 -9.964 -13.594 1.00 30.13 C ATOM 347 CD PRO A 58 -14.911 -11.461 -13.725 1.00 2.14 C ATOM 0 HA PRO A 58 -12.566 -10.931 -11.523 1.00 71.54 H new ATOM 0 HB2 PRO A 58 -13.981 -8.646 -12.226 1.00 24.41 H new ATOM 0 HB3 PRO A 58 -12.909 -9.424 -13.375 1.00 24.41 H new ATOM 0 HG2 PRO A 58 -15.902 -9.650 -13.124 1.00 30.13 H new ATOM 0 HG3 PRO A 58 -14.928 -9.485 -14.572 1.00 30.13 H new ATOM 0 HD2 PRO A 58 -15.908 -11.899 -13.779 1.00 2.14 H new ATOM 0 HD3 PRO A 58 -14.380 -11.765 -14.627 1.00 2.14 H new ATOM 355 N ARG A 59 -14.944 -11.490 -9.910 1.00 12.12 N ATOM 356 CA ARG A 59 -15.658 -11.350 -8.646 1.00 41.02 C ATOM 357 C ARG A 59 -15.642 -12.661 -7.865 1.00 54.31 C ATOM 358 O ARG A 59 -16.687 -13.265 -7.627 1.00 75.21 O ATOM 359 CB ARG A 59 -17.102 -10.911 -8.897 1.00 45.44 C ATOM 360 CG ARG A 59 -17.287 -9.402 -8.900 1.00 72.04 C ATOM 361 CD ARG A 59 -17.386 -8.850 -7.487 1.00 22.01 C ATOM 362 NE ARG A 59 -17.718 -7.428 -7.477 1.00 1.14 N ATOM 363 CZ ARG A 59 -17.613 -6.657 -6.400 1.00 51.53 C ATOM 364 NH1 ARG A 59 -17.187 -7.167 -5.253 1.00 71.44 N ATOM 365 NH2 ARG A 59 -17.934 -5.371 -6.470 1.00 54.10 N ATOM 0 H ARG A 59 -14.976 -12.427 -10.311 1.00 12.12 H new ATOM 0 HA ARG A 59 -15.152 -10.588 -8.054 1.00 41.02 H new ATOM 0 HB2 ARG A 59 -17.433 -11.311 -9.855 1.00 45.44 H new ATOM 0 HB3 ARG A 59 -17.744 -11.346 -8.131 1.00 45.44 H new ATOM 0 HG2 ARG A 59 -16.450 -8.933 -9.417 1.00 72.04 H new ATOM 0 HG3 ARG A 59 -18.189 -9.146 -9.456 1.00 72.04 H new ATOM 0 HD2 ARG A 59 -18.145 -9.403 -6.934 1.00 22.01 H new ATOM 0 HD3 ARG A 59 -16.439 -9.005 -6.970 1.00 22.01 H new ATOM 0 HE ARG A 59 -18.048 -7.004 -8.344 1.00 1.14 H new ATOM 0 HH11 ARG A 59 -16.938 -8.155 -5.195 1.00 71.44 H new ATOM 0 HH12 ARG A 59 -17.108 -6.572 -4.428 1.00 71.44 H new ATOM 0 HH21 ARG A 59 -18.261 -4.974 -7.351 1.00 54.10 H new ATOM 0 HH22 ARG A 59 -17.853 -4.779 -5.643 1.00 54.10 H new ATOM 379 N ALA A 60 -14.450 -13.094 -7.470 1.00 2.35 N ATOM 380 CA ALA A 60 -14.298 -14.331 -6.714 1.00 73.24 C ATOM 381 C ALA A 60 -12.827 -14.687 -6.533 1.00 63.22 C ATOM 382 O ALA A 60 -12.196 -14.283 -5.556 1.00 34.11 O ATOM 383 CB ALA A 60 -15.036 -15.467 -7.408 1.00 54.42 C ATOM 0 H ALA A 60 -13.575 -12.606 -7.661 1.00 2.35 H new ATOM 0 HA ALA A 60 -14.732 -14.179 -5.726 1.00 73.24 H new ATOM 0 HB1 ALA A 60 -14.914 -16.385 -6.833 1.00 54.42 H new ATOM 0 HB2 ALA A 60 -16.096 -15.222 -7.480 1.00 54.42 H new ATOM 0 HB3 ALA A 60 -14.627 -15.609 -8.408 1.00 54.42 H new ATOM 389 N ARG A 61 -12.285 -15.446 -7.480 1.00 73.14 N ATOM 390 CA ARG A 61 -10.888 -15.858 -7.424 1.00 1.14 C ATOM 391 C ARG A 61 -10.508 -16.300 -6.013 1.00 73.55 C ATOM 392 O ARG A 61 -10.060 -15.494 -5.198 1.00 33.51 O ATOM 393 CB ARG A 61 -9.978 -14.713 -7.873 1.00 0.04 C ATOM 394 CG ARG A 61 -10.326 -14.161 -9.246 1.00 24.35 C ATOM 395 CD ARG A 61 -9.093 -13.632 -9.962 1.00 21.23 C ATOM 396 NE ARG A 61 -8.989 -14.146 -11.325 1.00 21.33 N ATOM 397 CZ ARG A 61 -8.380 -13.497 -12.311 1.00 10.13 C ATOM 398 NH1 ARG A 61 -7.823 -12.315 -12.086 1.00 12.22 N ATOM 399 NH2 ARG A 61 -8.327 -14.030 -13.525 1.00 22.25 N ATOM 0 H ARG A 61 -12.793 -15.788 -8.296 1.00 73.14 H new ATOM 0 HA ARG A 61 -10.757 -16.703 -8.099 1.00 1.14 H new ATOM 0 HB2 ARG A 61 -10.035 -13.907 -7.142 1.00 0.04 H new ATOM 0 HB3 ARG A 61 -8.946 -15.063 -7.882 1.00 0.04 H new ATOM 0 HG2 ARG A 61 -10.790 -14.943 -9.847 1.00 24.35 H new ATOM 0 HG3 ARG A 61 -11.059 -13.361 -9.143 1.00 24.35 H new ATOM 0 HD2 ARG A 61 -9.128 -12.543 -9.987 1.00 21.23 H new ATOM 0 HD3 ARG A 61 -8.201 -13.910 -9.401 1.00 21.23 H new ATOM 0 HE ARG A 61 -9.407 -15.053 -11.531 1.00 21.33 H new ATOM 0 HH11 ARG A 61 -7.862 -11.902 -11.154 1.00 12.22 H new ATOM 0 HH12 ARG A 61 -7.356 -11.819 -12.845 1.00 12.22 H new ATOM 0 HH21 ARG A 61 -8.754 -14.939 -13.702 1.00 22.25 H new ATOM 0 HH22 ARG A 61 -7.859 -13.531 -14.281 1.00 22.25 H new ATOM 413 N VAL A 62 -10.691 -17.587 -5.733 1.00 54.11 N ATOM 414 CA VAL A 62 -10.368 -18.137 -4.422 1.00 61.22 C ATOM 415 C VAL A 62 -8.920 -17.844 -4.045 1.00 71.02 C ATOM 416 O VAL A 62 -8.024 -17.910 -4.885 1.00 61.13 O ATOM 417 CB VAL A 62 -10.600 -19.659 -4.380 1.00 21.33 C ATOM 418 CG1 VAL A 62 -11.971 -20.006 -4.939 1.00 61.54 C ATOM 419 CG2 VAL A 62 -9.503 -20.386 -5.143 1.00 74.43 C ATOM 0 H VAL A 62 -11.061 -18.268 -6.396 1.00 54.11 H new ATOM 0 HA VAL A 62 -11.032 -17.656 -3.704 1.00 61.22 H new ATOM 0 HB VAL A 62 -10.565 -19.986 -3.341 1.00 21.33 H new ATOM 0 HG11 VAL A 62 -12.117 -21.086 -4.901 1.00 61.54 H new ATOM 0 HG12 VAL A 62 -12.741 -19.515 -4.345 1.00 61.54 H new ATOM 0 HG13 VAL A 62 -12.039 -19.667 -5.973 1.00 61.54 H new ATOM 0 HG21 VAL A 62 -9.683 -21.460 -5.103 1.00 74.43 H new ATOM 0 HG22 VAL A 62 -9.503 -20.057 -6.182 1.00 74.43 H new ATOM 0 HG23 VAL A 62 -8.536 -20.163 -4.691 1.00 74.43 H new ATOM 429 N ASN A 63 -8.699 -17.520 -2.775 1.00 71.23 N ATOM 430 CA ASN A 63 -7.359 -17.217 -2.286 1.00 51.40 C ATOM 431 C ASN A 63 -6.761 -18.416 -1.558 1.00 60.50 C ATOM 432 O ASN A 63 -7.311 -18.892 -0.564 1.00 51.00 O ATOM 433 CB ASN A 63 -7.397 -16.006 -1.351 1.00 51.24 C ATOM 434 CG ASN A 63 -8.111 -14.820 -1.970 1.00 52.23 C ATOM 435 OD1 ASN A 63 -7.497 -13.997 -2.650 1.00 14.12 O ATOM 436 ND2 ASN A 63 -9.415 -14.727 -1.737 1.00 53.01 N ATOM 0 H ASN A 63 -9.430 -17.461 -2.066 1.00 71.23 H new ATOM 0 HA ASN A 63 -6.730 -16.986 -3.145 1.00 51.40 H new ATOM 0 HB2 ASN A 63 -7.896 -16.283 -0.422 1.00 51.24 H new ATOM 0 HB3 ASN A 63 -6.378 -15.718 -1.092 1.00 51.24 H new ATOM 0 HD21 ASN A 63 -9.949 -13.950 -2.128 1.00 53.01 H new ATOM 0 HD22 ASN A 63 -9.883 -15.432 -1.168 1.00 53.01 H new ATOM 443 N THR A 64 -5.629 -18.902 -2.059 1.00 75.33 N ATOM 444 CA THR A 64 -4.956 -20.046 -1.458 1.00 72.51 C ATOM 445 C THR A 64 -4.123 -19.624 -0.254 1.00 12.35 C ATOM 446 O THR A 64 -4.260 -20.181 0.836 1.00 72.43 O ATOM 447 CB THR A 64 -4.044 -20.759 -2.474 1.00 60.22 C ATOM 448 OG1 THR A 64 -4.814 -21.201 -3.598 1.00 23.32 O ATOM 449 CG2 THR A 64 -3.345 -21.948 -1.833 1.00 23.23 C ATOM 0 H THR A 64 -5.159 -18.520 -2.880 1.00 75.33 H new ATOM 0 HA THR A 64 -5.735 -20.736 -1.133 1.00 72.51 H new ATOM 0 HB THR A 64 -3.287 -20.050 -2.809 1.00 60.22 H new ATOM 0 HG1 THR A 64 -4.548 -20.697 -4.395 1.00 23.32 H new ATOM 0 HG21 THR A 64 -2.707 -22.435 -2.570 1.00 23.23 H new ATOM 0 HG22 THR A 64 -2.737 -21.605 -0.996 1.00 23.23 H new ATOM 0 HG23 THR A 64 -4.090 -22.657 -1.473 1.00 23.23 H new