USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 417 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 49 THR OG1 : rot -2:sc= 0.702! USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 134:sc= 1.14 USER MOD Set 2.2: A 53 THR OG1 : rot 176:sc= 1.12 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -165:sc= 0.97 (180deg=0.354) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00202 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.438 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -90:sc= -0.541 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -170:sc= -0.0217 (180deg=-0.171) USER MOD Single : A 32 GLN : amide:sc= -0.384 K(o=-0.38,f=-2!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0089 X(o=-0.0089,f=-0.063) USER MOD Single : A 37 ASN : amide:sc= -0.787 K(o=-0.79,f=-3.5!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.324 -10.954 3.333 1.00 54.33 N ATOM 2 CA MET A 1 -13.262 -10.028 2.712 1.00 70.32 C ATOM 3 C MET A 1 -12.894 -8.583 3.034 1.00 42.42 C ATOM 4 O MET A 1 -12.751 -8.213 4.200 1.00 30.31 O ATOM 5 CB MET A 1 -14.688 -10.321 3.183 1.00 23.30 C ATOM 6 CG MET A 1 -15.077 -11.786 3.068 1.00 65.40 C ATOM 7 SD MET A 1 -16.701 -12.131 3.773 1.00 72.24 S ATOM 8 CE MET A 1 -17.660 -12.421 2.288 1.00 41.44 C ATOM 0 H1 MET A 1 -12.432 -11.896 2.906 1.00 54.33 H new ATOM 0 H2 MET A 1 -11.352 -10.615 3.184 1.00 54.33 H new ATOM 0 H3 MET A 1 -12.518 -11.013 4.353 1.00 54.33 H new ATOM 0 HA MET A 1 -13.208 -10.165 1.632 1.00 70.32 H new ATOM 0 HB2 MET A 1 -14.791 -10.007 4.222 1.00 23.30 H new ATOM 0 HB3 MET A 1 -15.385 -9.721 2.598 1.00 23.30 H new ATOM 0 HG2 MET A 1 -15.072 -12.078 2.018 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.329 -12.397 3.573 1.00 65.40 H new ATOM 0 HE1 MET A 1 -18.691 -12.648 2.559 1.00 41.44 H new ATOM 0 HE2 MET A 1 -17.638 -11.530 1.661 1.00 41.44 H new ATOM 0 HE3 MET A 1 -17.236 -13.262 1.739 1.00 41.44 H new ATOM 18 N THR A 2 -12.743 -7.770 1.994 1.00 61.21 N ATOM 19 CA THR A 2 -12.391 -6.366 2.166 1.00 52.34 C ATOM 20 C THR A 2 -13.420 -5.643 3.027 1.00 42.10 C ATOM 21 O THR A 2 -14.607 -5.969 3.000 1.00 15.54 O ATOM 22 CB THR A 2 -12.274 -5.645 0.811 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.535 -6.452 -0.112 1.00 75.32 O ATOM 24 CG2 THR A 2 -11.592 -4.295 0.972 1.00 4.31 C ATOM 0 H THR A 2 -12.859 -8.060 1.023 1.00 61.21 H new ATOM 0 HA THR A 2 -11.422 -6.342 2.665 1.00 52.34 H new ATOM 0 HB THR A 2 -13.280 -5.481 0.425 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.467 -5.987 -0.972 1.00 75.32 H new ATOM 0 HG21 THR A 2 -11.521 -3.805 0.001 1.00 4.31 H new ATOM 0 HG22 THR A 2 -12.174 -3.672 1.651 1.00 4.31 H new ATOM 0 HG23 THR A 2 -10.591 -4.439 1.380 1.00 4.31 H new ATOM 32 N PHE A 3 -12.959 -4.658 3.791 1.00 54.13 N ATOM 33 CA PHE A 3 -13.840 -3.888 4.661 1.00 1.40 C ATOM 34 C PHE A 3 -13.363 -2.443 4.778 1.00 22.51 C ATOM 35 O PHE A 3 -12.274 -2.098 4.318 1.00 13.10 O ATOM 36 CB PHE A 3 -13.907 -4.527 6.050 1.00 14.21 C ATOM 37 CG PHE A 3 -14.752 -5.768 6.097 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.186 -6.997 6.401 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.111 -5.708 5.836 1.00 35.14 C ATOM 40 CE1 PHE A 3 -14.960 -8.140 6.446 1.00 73.45 C ATOM 41 CE2 PHE A 3 -16.891 -6.849 5.881 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.314 -8.067 6.184 1.00 4.10 C ATOM 0 H PHE A 3 -11.980 -4.374 3.825 1.00 54.13 H new ATOM 0 HA PHE A 3 -14.836 -3.889 4.219 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -12.897 -4.772 6.378 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.304 -3.799 6.758 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.127 -7.061 6.605 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.567 -4.759 5.595 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.507 -9.090 6.686 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -17.950 -6.788 5.679 1.00 64.13 H new ATOM 0 HZ PHE A 3 -16.920 -8.960 6.216 1.00 4.10 H new ATOM 52 N LYS A 4 -14.185 -1.603 5.396 1.00 74.43 N ATOM 53 CA LYS A 4 -13.849 -0.195 5.575 1.00 2.32 C ATOM 54 C LYS A 4 -14.335 0.312 6.929 1.00 40.12 C ATOM 55 O LYS A 4 -15.532 0.508 7.136 1.00 54.21 O ATOM 56 CB LYS A 4 -14.466 0.644 4.453 1.00 53.10 C ATOM 57 CG LYS A 4 -14.578 2.121 4.789 1.00 22.15 C ATOM 58 CD LYS A 4 -14.558 2.981 3.537 1.00 32.13 C ATOM 59 CE LYS A 4 -14.174 4.418 3.855 1.00 32.40 C ATOM 60 NZ LYS A 4 -13.732 5.156 2.639 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.090 -1.872 5.782 1.00 74.43 H new ATOM 0 HA LYS A 4 -12.764 -0.098 5.538 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -13.863 0.530 3.552 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.458 0.256 4.224 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.501 2.301 5.340 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -13.755 2.410 5.443 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -13.851 2.565 2.819 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -15.540 2.962 3.065 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -15.026 4.931 4.302 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -13.374 4.425 4.595 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -13.479 6.131 2.897 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -12.904 4.681 2.227 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -14.504 5.172 1.943 1.00 0.13 H new ATOM 74 N ALA A 5 -13.397 0.524 7.847 1.00 1.31 N ATOM 75 CA ALA A 5 -13.729 1.012 9.179 1.00 20.13 C ATOM 76 C ALA A 5 -13.564 2.526 9.267 1.00 72.10 C ATOM 77 O ALA A 5 -12.563 3.078 8.806 1.00 44.43 O ATOM 78 CB ALA A 5 -12.864 0.324 10.224 1.00 44.41 C ATOM 0 H ALA A 5 -12.401 0.365 7.692 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.775 0.775 9.375 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.123 0.698 11.214 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.035 -0.752 10.187 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.813 0.532 10.021 1.00 44.41 H new ATOM 84 N ILE A 6 -14.549 3.191 9.858 1.00 24.33 N ATOM 85 CA ILE A 6 -14.512 4.640 10.006 1.00 34.43 C ATOM 86 C ILE A 6 -14.386 5.041 11.472 1.00 71.15 C ATOM 87 O ILE A 6 -14.995 4.426 12.348 1.00 60.22 O ATOM 88 CB ILE A 6 -15.771 5.300 9.412 1.00 15.43 C ATOM 89 CG1 ILE A 6 -15.757 5.192 7.885 1.00 2.31 C ATOM 90 CG2 ILE A 6 -15.861 6.756 9.844 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.178 3.832 7.373 1.00 51.13 C ATOM 0 H ILE A 6 -15.384 2.749 10.243 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.636 4.989 9.460 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.650 4.775 9.788 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.421 5.950 7.469 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -14.753 5.414 7.522 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -16.756 7.208 9.416 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -15.912 6.810 10.931 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -14.980 7.294 9.494 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.145 3.827 6.284 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.500 3.072 7.760 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.193 3.616 7.706 1.00 51.13 H new ATOM 103 N ILE A 7 -13.594 6.076 11.731 1.00 50.01 N ATOM 104 CA ILE A 7 -13.391 6.560 13.090 1.00 1.52 C ATOM 105 C ILE A 7 -13.770 8.032 13.212 1.00 63.33 C ATOM 106 O ILE A 7 -13.422 8.846 12.358 1.00 42.53 O ATOM 107 CB ILE A 7 -11.929 6.380 13.540 1.00 44.14 C ATOM 108 CG1 ILE A 7 -10.992 6.423 12.331 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.765 5.071 14.298 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.589 6.875 12.669 1.00 73.35 C ATOM 0 H ILE A 7 -13.083 6.595 11.017 1.00 50.01 H new ATOM 0 HA ILE A 7 -14.037 5.966 13.736 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.667 7.199 14.209 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -10.947 5.431 11.881 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.410 7.094 11.581 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.726 4.958 14.609 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.409 5.077 15.178 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -12.042 4.239 13.651 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -8.981 6.881 11.764 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.622 7.879 13.091 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.151 6.190 13.396 1.00 73.35 H new ATOM 122 N ASN A 8 -14.486 8.367 14.281 1.00 53.54 N ATOM 123 CA ASN A 8 -14.912 9.742 14.516 1.00 30.01 C ATOM 124 C ASN A 8 -15.057 10.018 16.009 1.00 23.03 C ATOM 125 O ASN A 8 -15.823 9.352 16.703 1.00 71.10 O ATOM 126 CB ASN A 8 -16.238 10.016 13.804 1.00 42.13 C ATOM 127 CG ASN A 8 -16.203 11.294 12.988 1.00 20.43 C ATOM 128 OD1 ASN A 8 -16.411 12.387 13.517 1.00 31.30 O ATOM 129 ND2 ASN A 8 -15.941 11.163 11.693 1.00 21.14 N ATOM 0 H ASN A 8 -14.783 7.705 14.998 1.00 53.54 H new ATOM 0 HA ASN A 8 -14.148 10.407 14.114 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.476 9.177 13.150 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -17.037 10.081 14.542 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -15.906 11.988 11.094 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -15.775 10.238 11.297 1.00 21.14 H new ATOM 136 N GLY A 9 -14.317 11.010 16.497 1.00 44.13 N ATOM 137 CA GLY A 9 -14.378 11.358 17.904 1.00 24.53 C ATOM 138 C GLY A 9 -15.083 12.679 18.143 1.00 72.14 C ATOM 139 O GLY A 9 -15.571 13.310 17.206 1.00 32.05 O ATOM 0 H GLY A 9 -13.677 11.578 15.942 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -14.897 10.569 18.448 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -13.366 11.411 18.306 1.00 24.53 H new ATOM 143 N LYS A 10 -15.139 13.097 19.404 1.00 72.13 N ATOM 144 CA LYS A 10 -15.789 14.351 19.766 1.00 72.05 C ATOM 145 C LYS A 10 -15.269 15.501 18.909 1.00 63.11 C ATOM 146 O LYS A 10 -16.047 16.288 18.369 1.00 65.33 O ATOM 147 CB LYS A 10 -15.560 14.659 21.248 1.00 32.44 C ATOM 148 CG LYS A 10 -16.496 13.906 22.178 1.00 32.32 C ATOM 149 CD LYS A 10 -16.553 14.550 23.552 1.00 62.24 C ATOM 150 CE LYS A 10 -15.260 14.331 24.324 1.00 15.44 C ATOM 151 NZ LYS A 10 -14.999 15.431 25.293 1.00 31.41 N1+ ATOM 0 H LYS A 10 -14.742 12.585 20.192 1.00 72.13 H new ATOM 0 HA LYS A 10 -16.858 14.242 19.585 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -14.530 14.414 21.506 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -15.683 15.730 21.411 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -17.496 13.880 21.746 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -16.162 12.873 22.273 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -16.739 15.619 23.447 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -17.389 14.135 24.115 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -15.312 13.382 24.858 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -14.427 14.258 23.624 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -14.110 15.244 25.799 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -14.924 16.334 24.782 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -15.781 15.484 25.976 1.00 31.41 H new ATOM 165 N THR A 11 -13.949 15.593 18.790 1.00 52.24 N ATOM 166 CA THR A 11 -13.324 16.647 17.999 1.00 53.11 C ATOM 167 C THR A 11 -12.129 16.112 17.217 1.00 63.12 C ATOM 168 O THR A 11 -11.196 16.854 16.907 1.00 32.44 O ATOM 169 CB THR A 11 -12.860 17.816 18.888 1.00 23.21 C ATOM 170 OG1 THR A 11 -12.255 17.313 20.084 1.00 41.44 O ATOM 171 CG2 THR A 11 -14.031 18.719 19.248 1.00 21.24 C ATOM 0 H THR A 11 -13.291 14.950 19.231 1.00 52.24 H new ATOM 0 HA THR A 11 -14.079 17.009 17.301 1.00 53.11 H new ATOM 0 HB THR A 11 -12.128 18.400 18.329 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.961 18.063 20.642 1.00 41.44 H new ATOM 0 HG21 THR A 11 -13.680 19.538 19.876 1.00 21.24 H new ATOM 0 HG22 THR A 11 -14.472 19.124 18.337 1.00 21.24 H new ATOM 0 HG23 THR A 11 -14.782 18.143 19.789 1.00 21.24 H new ATOM 179 N LEU A 12 -12.164 14.823 16.900 1.00 13.13 N ATOM 180 CA LEU A 12 -11.083 14.189 16.153 1.00 70.51 C ATOM 181 C LEU A 12 -11.621 13.477 14.916 1.00 2.31 C ATOM 182 O LEU A 12 -12.571 12.699 14.997 1.00 72.25 O ATOM 183 CB LEU A 12 -10.337 13.194 17.043 1.00 31.31 C ATOM 184 CG LEU A 12 -9.123 12.509 16.413 1.00 44.23 C ATOM 185 CD1 LEU A 12 -7.891 13.393 16.531 1.00 31.23 C ATOM 186 CD2 LEU A 12 -8.875 11.157 17.065 1.00 45.32 C ATOM 0 H LEU A 12 -12.929 14.196 17.148 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.392 14.968 15.830 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -10.009 13.716 17.942 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -11.040 12.424 17.361 1.00 31.31 H new ATOM 0 HG LEU A 12 -9.330 12.347 15.355 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -7.037 12.890 16.078 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -8.070 14.337 16.017 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -7.681 13.586 17.583 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -8.008 10.684 16.604 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -8.690 11.295 18.130 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.750 10.521 16.929 1.00 45.32 H new ATOM 198 N LYS A 13 -11.005 13.748 13.770 1.00 52.41 N ATOM 199 CA LYS A 13 -11.419 13.132 12.514 1.00 33.25 C ATOM 200 C LYS A 13 -10.860 11.718 12.392 1.00 62.21 C ATOM 201 O LYS A 13 -10.000 11.311 13.172 1.00 61.54 O ATOM 202 CB LYS A 13 -10.953 13.980 11.329 1.00 15.33 C ATOM 203 CG LYS A 13 -9.442 14.057 11.191 1.00 21.25 C ATOM 204 CD LYS A 13 -9.025 15.155 10.229 1.00 30.31 C ATOM 205 CE LYS A 13 -7.544 15.070 9.894 1.00 3.24 C ATOM 206 NZ LYS A 13 -7.278 14.094 8.800 1.00 44.42 N1+ ATOM 0 H LYS A 13 -10.217 14.390 13.685 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.508 13.076 12.507 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -11.372 13.568 10.411 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -11.351 14.989 11.436 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -8.995 14.240 12.168 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -9.059 13.099 10.839 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -9.611 15.080 9.313 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -9.244 16.128 10.669 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -7.181 16.055 9.599 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -6.986 14.779 10.784 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -6.258 14.065 8.601 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -7.601 13.149 9.091 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -7.790 14.385 7.943 1.00 44.42 H new ATOM 220 N GLY A 14 -11.353 10.975 11.406 1.00 52.12 N ATOM 221 CA GLY A 14 -10.890 9.615 11.200 1.00 23.22 C ATOM 222 C GLY A 14 -11.485 8.983 9.957 1.00 2.14 C ATOM 223 O GLY A 14 -12.635 9.245 9.610 1.00 65.40 O ATOM 0 H GLY A 14 -12.064 11.290 10.746 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.803 9.612 11.121 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.147 9.011 12.070 1.00 23.22 H new ATOM 227 N GLU A 15 -10.697 8.148 9.285 1.00 14.50 N ATOM 228 CA GLU A 15 -11.153 7.479 8.072 1.00 63.23 C ATOM 229 C GLU A 15 -10.077 6.544 7.529 1.00 22.40 C ATOM 230 O GLU A 15 -8.963 6.971 7.223 1.00 63.53 O ATOM 231 CB GLU A 15 -11.533 8.510 7.007 1.00 32.43 C ATOM 232 CG GLU A 15 -10.475 9.578 6.789 1.00 62.44 C ATOM 233 CD GLU A 15 -10.925 10.656 5.822 1.00 41.31 C ATOM 234 OE1 GLU A 15 -11.363 10.306 4.707 1.00 71.35 O ATOM 235 OE2 GLU A 15 -10.839 11.849 6.180 1.00 20.14 O1- ATOM 0 H GLU A 15 -9.742 7.919 9.560 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.032 6.886 8.323 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -11.717 7.995 6.064 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -12.468 8.990 7.296 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -10.223 10.035 7.746 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -9.566 9.111 6.410 1.00 62.44 H new ATOM 242 N THR A 16 -10.417 5.264 7.413 1.00 22.52 N ATOM 243 CA THR A 16 -9.481 4.266 6.911 1.00 32.40 C ATOM 244 C THR A 16 -10.214 3.028 6.411 1.00 52.24 C ATOM 245 O THR A 16 -11.442 2.954 6.465 1.00 23.52 O ATOM 246 CB THR A 16 -8.468 3.849 7.994 1.00 13.15 C ATOM 247 OG1 THR A 16 -8.440 4.826 9.040 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.077 3.691 7.401 1.00 11.44 C ATOM 0 H THR A 16 -11.335 4.894 7.660 1.00 22.52 H new ATOM 0 HA THR A 16 -8.944 4.726 6.082 1.00 32.40 H new ATOM 0 HB THR A 16 -8.781 2.889 8.404 1.00 13.15 H new ATOM 0 HG1 THR A 16 -7.795 4.553 9.725 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.379 3.396 8.184 1.00 11.44 H new ATOM 0 HG22 THR A 16 -7.097 2.925 6.626 1.00 11.44 H new ATOM 0 HG23 THR A 16 -6.757 4.638 6.967 1.00 11.44 H new ATOM 256 N THR A 17 -9.453 2.052 5.923 1.00 11.23 N ATOM 257 CA THR A 17 -10.031 0.814 5.413 1.00 14.12 C ATOM 258 C THR A 17 -9.098 -0.367 5.651 1.00 70.32 C ATOM 259 O THR A 17 -7.904 -0.190 5.892 1.00 33.44 O ATOM 260 CB THR A 17 -10.338 0.917 3.907 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.117 1.018 3.165 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.217 2.123 3.614 1.00 3.43 C ATOM 0 H THR A 17 -8.435 2.095 5.870 1.00 11.23 H new ATOM 0 HA THR A 17 -10.962 0.652 5.956 1.00 14.12 H new ATOM 0 HB THR A 17 -10.873 0.017 3.605 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.320 1.081 2.208 1.00 44.12 H new ATOM 0 HG21 THR A 17 -11.420 2.174 2.544 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.157 2.029 4.157 1.00 3.43 H new ATOM 0 HG23 THR A 17 -10.705 3.032 3.930 1.00 3.43 H new ATOM 270 N THR A 18 -9.650 -1.575 5.581 1.00 13.41 N ATOM 271 CA THR A 18 -8.866 -2.786 5.790 1.00 41.41 C ATOM 272 C THR A 18 -9.680 -4.031 5.455 1.00 32.04 C ATOM 273 O THR A 18 -10.909 -4.013 5.510 1.00 23.54 O ATOM 274 CB THR A 18 -8.368 -2.889 7.244 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.438 -3.972 7.367 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.531 -3.101 8.201 1.00 2.15 C ATOM 0 H THR A 18 -10.637 -1.740 5.381 1.00 13.41 H new ATOM 0 HA THR A 18 -8.006 -2.726 5.123 1.00 41.41 H new ATOM 0 HB THR A 18 -7.872 -1.953 7.503 1.00 61.12 H new ATOM 0 HG1 THR A 18 -7.124 -4.030 8.294 1.00 4.23 H new ATOM 0 HG21 THR A 18 -9.154 -3.171 9.221 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.222 -2.261 8.126 1.00 2.15 H new ATOM 0 HG23 THR A 18 -10.051 -4.023 7.943 1.00 2.15 H new ATOM 284 N GLU A 19 -8.986 -5.109 5.107 1.00 1.30 N ATOM 285 CA GLU A 19 -9.645 -6.364 4.762 1.00 15.24 C ATOM 286 C GLU A 19 -9.646 -7.322 5.950 1.00 21.24 C ATOM 287 O GLU A 19 -8.709 -7.340 6.747 1.00 40.14 O ATOM 288 CB GLU A 19 -8.952 -7.018 3.565 1.00 74.51 C ATOM 289 CG GLU A 19 -8.859 -6.114 2.347 1.00 54.53 C ATOM 290 CD GLU A 19 -7.511 -6.203 1.658 1.00 32.41 C ATOM 291 OE1 GLU A 19 -7.285 -7.187 0.924 1.00 43.23 O ATOM 292 OE2 GLU A 19 -6.684 -5.287 1.852 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.968 -5.139 5.056 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.678 -6.141 4.496 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.947 -7.322 3.859 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -9.493 -7.925 3.294 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -9.643 -6.382 1.639 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -9.041 -5.083 2.649 1.00 54.53 H new ATOM 299 N ALA A 20 -10.705 -8.118 6.059 1.00 5.32 N ATOM 300 CA ALA A 20 -10.828 -9.080 7.147 1.00 41.31 C ATOM 301 C ALA A 20 -11.617 -10.308 6.707 1.00 71.33 C ATOM 302 O ALA A 20 -12.587 -10.200 5.957 1.00 30.03 O ATOM 303 CB ALA A 20 -11.489 -8.431 8.354 1.00 53.42 C ATOM 0 H ALA A 20 -11.490 -8.115 5.407 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.826 -9.405 7.426 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.574 -9.161 9.159 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.885 -7.589 8.691 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.482 -8.077 8.078 1.00 53.42 H new ATOM 309 N VAL A 21 -11.195 -11.478 7.179 1.00 31.14 N ATOM 310 CA VAL A 21 -11.863 -12.727 6.835 1.00 60.33 C ATOM 311 C VAL A 21 -12.900 -13.104 7.886 1.00 54.12 C ATOM 312 O VAL A 21 -13.943 -13.676 7.567 1.00 12.20 O ATOM 313 CB VAL A 21 -10.853 -13.881 6.689 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.118 -14.117 8.000 1.00 72.30 C ATOM 315 CG2 VAL A 21 -11.557 -15.148 6.226 1.00 75.05 C ATOM 0 H VAL A 21 -10.394 -11.586 7.801 1.00 31.14 H new ATOM 0 HA VAL A 21 -12.362 -12.566 5.879 1.00 60.33 H new ATOM 0 HB VAL A 21 -10.117 -13.605 5.934 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.409 -14.936 7.877 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -9.581 -13.212 8.284 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.836 -14.373 8.779 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -10.829 -15.953 6.128 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -12.315 -15.431 6.957 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -12.032 -14.969 5.261 1.00 75.05 H new ATOM 325 N ASP A 22 -12.608 -12.779 9.140 1.00 21.41 N ATOM 326 CA ASP A 22 -13.517 -13.082 10.240 1.00 53.34 C ATOM 327 C ASP A 22 -13.766 -11.844 11.096 1.00 72.14 C ATOM 328 O ASP A 22 -13.116 -10.814 10.919 1.00 22.13 O ATOM 329 CB ASP A 22 -12.948 -14.209 11.104 1.00 33.12 C ATOM 330 CG ASP A 22 -13.978 -15.277 11.414 1.00 22.14 C ATOM 331 OD1 ASP A 22 -14.674 -15.721 10.476 1.00 55.43 O ATOM 332 OD2 ASP A 22 -14.088 -15.670 12.594 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.749 -12.306 9.421 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.467 -13.405 9.815 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -12.101 -14.664 10.591 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -12.569 -13.792 12.037 1.00 33.12 H new ATOM 337 N ALA A 23 -14.713 -11.951 12.022 1.00 70.44 N ATOM 338 CA ALA A 23 -15.047 -10.841 12.906 1.00 33.23 C ATOM 339 C ALA A 23 -13.867 -10.476 13.799 1.00 61.22 C ATOM 340 O ALA A 23 -13.727 -9.329 14.221 1.00 2.11 O ATOM 341 CB ALA A 23 -16.265 -11.188 13.750 1.00 15.02 C ATOM 0 H ALA A 23 -15.263 -12.796 12.180 1.00 70.44 H new ATOM 0 HA ALA A 23 -15.282 -9.974 12.289 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.504 -10.351 14.406 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -17.114 -11.391 13.097 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -16.051 -12.071 14.352 1.00 15.02 H new ATOM 347 N ALA A 24 -13.021 -11.461 14.085 1.00 11.33 N ATOM 348 CA ALA A 24 -11.852 -11.242 14.927 1.00 2.34 C ATOM 349 C ALA A 24 -10.664 -10.754 14.104 1.00 25.32 C ATOM 350 O ALA A 24 -9.826 -9.996 14.592 1.00 1.02 O ATOM 351 CB ALA A 24 -11.490 -12.519 15.671 1.00 14.44 C ATOM 0 H ALA A 24 -13.124 -12.417 13.746 1.00 11.33 H new ATOM 0 HA ALA A 24 -12.100 -10.468 15.653 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.615 -12.340 16.296 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.328 -12.825 16.298 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.268 -13.308 14.953 1.00 14.44 H new ATOM 357 N THR A 25 -10.598 -11.193 12.851 1.00 32.31 N ATOM 358 CA THR A 25 -9.514 -10.802 11.960 1.00 43.24 C ATOM 359 C THR A 25 -9.334 -9.289 11.943 1.00 13.41 C ATOM 360 O THR A 25 -8.210 -8.787 11.940 1.00 73.23 O ATOM 361 CB THR A 25 -9.763 -11.295 10.522 1.00 31.24 C ATOM 362 OG1 THR A 25 -10.021 -12.702 10.524 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.565 -10.994 9.632 1.00 62.42 C ATOM 0 H THR A 25 -11.284 -11.820 12.430 1.00 32.31 H new ATOM 0 HA THR A 25 -8.606 -11.268 12.344 1.00 43.24 H new ATOM 0 HB THR A 25 -10.631 -10.768 10.126 1.00 31.24 H new ATOM 0 HG1 THR A 25 -9.177 -13.190 10.423 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.764 -11.351 8.621 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.390 -9.918 9.609 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.682 -11.497 10.028 1.00 62.42 H new ATOM 371 N ALA A 26 -10.448 -8.565 11.932 1.00 63.14 N ATOM 372 CA ALA A 26 -10.414 -7.108 11.918 1.00 13.33 C ATOM 373 C ALA A 26 -10.134 -6.552 13.311 1.00 72.14 C ATOM 374 O ALA A 26 -9.570 -5.468 13.454 1.00 44.40 O ATOM 375 CB ALA A 26 -11.724 -6.553 11.381 1.00 71.03 C ATOM 0 H ALA A 26 -11.387 -8.964 11.933 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.603 -6.796 11.260 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.683 -5.464 11.377 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.883 -6.914 10.365 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.546 -6.883 12.016 1.00 71.03 H new ATOM 381 N GLU A 27 -10.531 -7.303 14.333 1.00 12.13 N ATOM 382 CA GLU A 27 -10.324 -6.883 15.714 1.00 20.51 C ATOM 383 C GLU A 27 -8.863 -7.053 16.121 1.00 41.13 C ATOM 384 O GLU A 27 -8.339 -6.291 16.934 1.00 13.20 O ATOM 385 CB GLU A 27 -11.225 -7.686 16.655 1.00 71.14 C ATOM 386 CG GLU A 27 -10.835 -7.566 18.119 1.00 52.10 C ATOM 387 CD GLU A 27 -11.840 -8.224 19.046 1.00 61.20 C ATOM 388 OE1 GLU A 27 -12.219 -7.592 20.054 1.00 65.13 O ATOM 389 OE2 GLU A 27 -12.246 -9.370 18.764 1.00 64.23 O1- ATOM 0 H GLU A 27 -10.997 -8.204 14.231 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.583 -5.827 15.789 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.255 -7.350 16.533 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -11.196 -8.736 16.365 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -9.856 -8.021 18.269 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -10.740 -6.512 18.381 1.00 52.10 H new ATOM 396 N LYS A 28 -8.210 -8.061 15.552 1.00 13.41 N ATOM 397 CA LYS A 28 -6.810 -8.333 15.853 1.00 75.42 C ATOM 398 C LYS A 28 -5.891 -7.456 15.008 1.00 11.53 C ATOM 399 O LYS A 28 -4.776 -7.133 15.418 1.00 51.34 O ATOM 400 CB LYS A 28 -6.491 -9.810 15.606 1.00 40.34 C ATOM 401 CG LYS A 28 -6.960 -10.727 16.721 1.00 71.24 C ATOM 402 CD LYS A 28 -6.039 -10.655 17.928 1.00 62.53 C ATOM 403 CE LYS A 28 -6.255 -11.832 18.867 1.00 52.04 C ATOM 404 NZ LYS A 28 -5.158 -11.953 19.867 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.629 -8.703 14.879 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.639 -8.101 16.904 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -6.955 -10.122 14.671 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -5.414 -9.925 15.481 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.972 -10.452 17.018 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -7.003 -11.753 16.356 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -5.001 -10.640 17.594 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -6.214 -9.723 18.465 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -7.207 -11.713 19.385 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -6.320 -12.752 18.287 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -5.342 -12.767 20.488 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -4.253 -12.092 19.374 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -5.112 -11.085 20.438 1.00 2.51 H new ATOM 418 N VAL A 29 -6.367 -7.073 13.827 1.00 20.31 N ATOM 419 CA VAL A 29 -5.589 -6.231 12.926 1.00 31.12 C ATOM 420 C VAL A 29 -5.712 -4.760 13.306 1.00 21.11 C ATOM 421 O VAL A 29 -4.848 -3.948 12.973 1.00 45.34 O ATOM 422 CB VAL A 29 -6.035 -6.412 11.463 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.268 -5.569 11.173 1.00 21.12 C ATOM 424 CG2 VAL A 29 -4.902 -6.059 10.513 1.00 22.55 C ATOM 0 H VAL A 29 -7.287 -7.333 13.472 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.549 -6.542 13.021 1.00 31.12 H new ATOM 0 HB VAL A 29 -6.295 -7.459 11.307 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.569 -5.709 10.135 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -8.081 -5.875 11.831 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.039 -4.517 11.345 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -5.235 -6.193 9.484 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.608 -5.021 10.667 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -4.049 -6.710 10.706 1.00 22.55 H new ATOM 434 N PHE A 30 -6.791 -4.423 14.004 1.00 40.52 N ATOM 435 CA PHE A 30 -7.028 -3.048 14.429 1.00 51.54 C ATOM 436 C PHE A 30 -6.377 -2.778 15.783 1.00 75.41 C ATOM 437 O PHE A 30 -5.989 -1.649 16.083 1.00 44.42 O ATOM 438 CB PHE A 30 -8.530 -2.769 14.509 1.00 13.42 C ATOM 439 CG PHE A 30 -9.112 -2.255 13.223 1.00 71.25 C ATOM 440 CD1 PHE A 30 -8.487 -1.236 12.521 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.286 -2.789 12.716 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.019 -0.761 11.338 1.00 13.41 C ATOM 443 CE2 PHE A 30 -10.824 -2.319 11.533 1.00 65.12 C ATOM 444 CZ PHE A 30 -10.190 -1.303 10.843 1.00 53.43 C ATOM 0 H PHE A 30 -7.515 -5.083 14.288 1.00 40.52 H new ATOM 0 HA PHE A 30 -6.580 -2.383 13.690 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.047 -3.686 14.792 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -8.715 -2.041 15.299 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -7.572 -0.808 12.904 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -10.786 -3.582 13.252 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -8.521 0.032 10.801 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -11.739 -2.745 11.148 1.00 65.12 H new ATOM 0 HZ PHE A 30 -10.609 -0.933 9.919 1.00 53.43 H new ATOM 454 N LYS A 31 -6.261 -3.822 16.595 1.00 50.12 N ATOM 455 CA LYS A 31 -5.656 -3.700 17.917 1.00 43.21 C ATOM 456 C LYS A 31 -4.250 -3.115 17.820 1.00 22.14 C ATOM 457 O LYS A 31 -3.754 -2.510 18.771 1.00 12.10 O ATOM 458 CB LYS A 31 -5.606 -5.065 18.606 1.00 74.23 C ATOM 459 CG LYS A 31 -4.522 -5.981 18.064 1.00 72.11 C ATOM 460 CD LYS A 31 -3.296 -5.985 18.961 1.00 23.52 C ATOM 461 CE LYS A 31 -3.357 -7.112 19.982 1.00 2.31 C ATOM 462 NZ LYS A 31 -4.188 -6.747 21.161 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.578 -4.763 16.362 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.272 -3.024 18.510 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -5.445 -4.918 19.674 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -6.573 -5.555 18.494 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -4.912 -6.995 17.975 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -4.240 -5.659 17.062 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -2.398 -6.092 18.352 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -3.218 -5.028 19.477 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -3.766 -8.006 19.512 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -2.348 -7.359 20.311 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -4.069 -7.464 21.905 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -3.888 -5.819 21.523 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -5.188 -6.702 20.880 1.00 3.21 H new ATOM 476 N GLN A 32 -3.616 -3.299 16.667 1.00 74.44 N ATOM 477 CA GLN A 32 -2.268 -2.789 16.448 1.00 71.41 C ATOM 478 C GLN A 32 -2.305 -1.341 15.969 1.00 34.53 C ATOM 479 O GLN A 32 -1.352 -0.586 16.167 1.00 74.42 O ATOM 480 CB GLN A 32 -1.530 -3.658 15.428 1.00 63.33 C ATOM 481 CG GLN A 32 -1.995 -3.442 13.996 1.00 50.55 C ATOM 482 CD GLN A 32 -1.992 -4.721 13.183 1.00 32.25 C ATOM 483 OE1 GLN A 32 -2.174 -5.814 13.722 1.00 41.13 O ATOM 484 NE2 GLN A 32 -1.784 -4.593 11.878 1.00 41.40 N ATOM 0 H GLN A 32 -4.014 -3.797 15.871 1.00 74.44 H new ATOM 0 HA GLN A 32 -1.734 -2.825 17.398 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -0.462 -3.449 15.490 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -1.665 -4.707 15.691 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -3.001 -3.023 14.004 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -1.348 -2.708 13.515 1.00 50.55 H new ATOM 0 HE21 GLN A 32 -1.638 -3.668 11.473 1.00 41.40 H new ATOM 0 HE22 GLN A 32 -1.771 -5.419 11.280 1.00 41.40 H new ATOM 493 N TYR A 33 -3.410 -0.961 15.336 1.00 74.02 N ATOM 494 CA TYR A 33 -3.570 0.395 14.826 1.00 35.31 C ATOM 495 C TYR A 33 -4.075 1.333 15.918 1.00 72.35 C ATOM 496 O TYR A 33 -3.660 2.489 16.002 1.00 4.44 O ATOM 497 CB TYR A 33 -4.539 0.406 13.642 1.00 61.32 C ATOM 498 CG TYR A 33 -3.877 0.109 12.315 1.00 42.35 C ATOM 499 CD1 TYR A 33 -4.111 -1.091 11.654 1.00 32.34 C ATOM 500 CD2 TYR A 33 -3.016 1.026 11.725 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.507 -1.368 10.442 1.00 21.04 C ATOM 502 CE2 TYR A 33 -2.410 0.758 10.512 1.00 31.12 C ATOM 503 CZ TYR A 33 -2.658 -0.441 9.875 1.00 64.22 C ATOM 504 OH TYR A 33 -2.055 -0.711 8.669 1.00 14.15 O ATOM 0 H TYR A 33 -4.208 -1.573 15.164 1.00 74.02 H new ATOM 0 HA TYR A 33 -2.594 0.747 14.493 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -5.324 -0.329 13.819 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -5.022 1.382 13.587 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -4.776 -1.819 12.095 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -2.817 1.964 12.222 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -3.699 -2.306 9.942 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -1.746 1.483 10.065 1.00 31.12 H new ATOM 0 HH TYR A 33 -1.489 0.046 8.409 1.00 14.15 H new ATOM 514 N PHE A 34 -4.973 0.825 16.755 1.00 54.12 N ATOM 515 CA PHE A 34 -5.537 1.616 17.844 1.00 70.20 C ATOM 516 C PHE A 34 -4.432 2.211 18.712 1.00 12.23 C ATOM 517 O PHE A 34 -4.602 3.273 19.310 1.00 4.21 O ATOM 518 CB PHE A 34 -6.466 0.754 18.701 1.00 75.32 C ATOM 519 CG PHE A 34 -7.887 0.737 18.213 1.00 40.04 C ATOM 520 CD1 PHE A 34 -8.174 0.480 16.882 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.936 0.980 19.085 1.00 24.52 C ATOM 522 CE1 PHE A 34 -9.480 0.463 16.429 1.00 2.34 C ATOM 523 CE2 PHE A 34 -10.244 0.964 18.639 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.516 0.707 17.310 1.00 32.30 C ATOM 0 H PHE A 34 -5.326 -0.130 16.701 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.112 2.433 17.407 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -6.085 -0.267 18.722 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.447 1.122 19.727 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -7.367 0.291 16.190 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -8.729 1.184 20.125 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -9.690 0.260 15.389 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -11.053 1.152 19.330 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.537 0.697 16.959 1.00 32.30 H new ATOM 534 N ASN A 35 -3.300 1.516 18.777 1.00 74.45 N ATOM 535 CA ASN A 35 -2.167 1.974 19.574 1.00 21.43 C ATOM 536 C ASN A 35 -1.671 3.331 19.084 1.00 11.32 C ATOM 537 O ASN A 35 -1.054 4.086 19.836 1.00 50.20 O ATOM 538 CB ASN A 35 -1.030 0.952 19.515 1.00 33.32 C ATOM 539 CG ASN A 35 0.155 1.356 20.370 1.00 52.43 C ATOM 540 OD1 ASN A 35 -0.001 1.714 21.538 1.00 61.33 O ATOM 541 ND2 ASN A 35 1.348 1.302 19.790 1.00 62.23 N ATOM 0 H ASN A 35 -3.143 0.635 18.288 1.00 74.45 H new ATOM 0 HA ASN A 35 -2.499 2.079 20.607 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -1.400 -0.018 19.846 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -0.705 0.833 18.481 1.00 33.32 H new ATOM 0 HD21 ASN A 35 2.183 1.563 20.315 1.00 62.23 H new ATOM 0 HD22 ASN A 35 1.430 0.999 18.819 1.00 62.23 H new ATOM 548 N ASP A 36 -1.947 3.635 17.820 1.00 62.32 N ATOM 549 CA ASP A 36 -1.531 4.902 17.231 1.00 21.14 C ATOM 550 C ASP A 36 -1.975 6.076 18.096 1.00 22.02 C ATOM 551 O ASP A 36 -1.192 6.981 18.382 1.00 2.42 O ATOM 552 CB ASP A 36 -2.106 5.045 15.820 1.00 61.34 C ATOM 553 CG ASP A 36 -1.869 6.424 15.237 1.00 0.33 C ATOM 554 OD1 ASP A 36 -0.752 6.957 15.403 1.00 64.02 O ATOM 555 OD2 ASP A 36 -2.802 6.971 14.611 1.00 65.12 O1- ATOM 0 H ASP A 36 -2.457 3.021 17.184 1.00 62.32 H new ATOM 0 HA ASP A 36 -0.442 4.908 17.174 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -1.655 4.296 15.169 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -3.177 4.843 15.845 1.00 61.34 H new ATOM 560 N ASN A 37 -3.238 6.055 18.510 1.00 4.40 N ATOM 561 CA ASN A 37 -3.788 7.120 19.342 1.00 42.21 C ATOM 562 C ASN A 37 -3.923 6.663 20.791 1.00 43.41 C ATOM 563 O ASN A 37 -3.995 7.481 21.707 1.00 10.41 O ATOM 564 CB ASN A 37 -5.151 7.564 18.805 1.00 32.10 C ATOM 565 CG ASN A 37 -5.852 8.531 19.738 1.00 30.40 C ATOM 566 OD1 ASN A 37 -6.825 8.174 20.403 1.00 14.11 O ATOM 567 ND2 ASN A 37 -5.360 9.764 19.791 1.00 74.31 N ATOM 0 H ASN A 37 -3.900 5.313 18.283 1.00 4.40 H new ATOM 0 HA ASN A 37 -3.100 7.965 19.309 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -5.019 8.034 17.831 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -5.782 6.688 18.653 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -5.791 10.459 20.401 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -4.552 10.015 19.222 1.00 74.31 H new ATOM 574 N GLY A 38 -3.957 5.349 20.990 1.00 50.50 N ATOM 575 CA GLY A 38 -4.084 4.805 22.330 1.00 45.35 C ATOM 576 C GLY A 38 -5.478 4.981 22.898 1.00 30.52 C ATOM 577 O GLY A 38 -5.642 5.243 24.090 1.00 75.43 O ATOM 0 H GLY A 38 -3.899 4.652 20.248 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.833 3.744 22.313 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.363 5.293 22.986 1.00 45.35 H new ATOM 581 N LEU A 39 -6.485 4.838 22.044 1.00 25.11 N ATOM 582 CA LEU A 39 -7.874 4.985 22.466 1.00 40.11 C ATOM 583 C LEU A 39 -8.447 3.648 22.928 1.00 75.11 C ATOM 584 O LEU A 39 -7.831 2.599 22.739 1.00 62.22 O ATOM 585 CB LEU A 39 -8.720 5.548 21.323 1.00 53.20 C ATOM 586 CG LEU A 39 -8.941 4.616 20.131 1.00 5.44 C ATOM 587 CD1 LEU A 39 -10.318 4.842 19.525 1.00 62.31 C ATOM 588 CD2 LEU A 39 -7.856 4.821 19.084 1.00 34.32 C ATOM 0 H LEU A 39 -6.366 4.620 21.055 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.901 5.681 23.305 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -9.694 5.831 21.723 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -8.246 6.461 20.962 1.00 53.20 H new ATOM 0 HG LEU A 39 -8.886 3.587 20.485 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -10.458 4.170 18.678 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -11.083 4.643 20.276 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -10.401 5.875 19.186 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -8.030 4.149 18.243 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -7.878 5.853 18.734 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -6.882 4.608 19.523 1.00 34.32 H new ATOM 600 N ASP A 40 -9.629 3.694 23.532 1.00 43.32 N ATOM 601 CA ASP A 40 -10.287 2.487 24.017 1.00 44.34 C ATOM 602 C ASP A 40 -11.702 2.377 23.459 1.00 52.01 C ATOM 603 O ASP A 40 -12.575 1.762 24.070 1.00 74.15 O ATOM 604 CB ASP A 40 -10.326 2.481 25.546 1.00 71.15 C ATOM 605 CG ASP A 40 -10.798 3.803 26.118 1.00 11.14 C ATOM 606 OD1 ASP A 40 -10.333 4.175 27.216 1.00 71.55 O ATOM 607 OD2 ASP A 40 -11.632 4.466 25.468 1.00 2.32 O1- ATOM 0 H ASP A 40 -10.151 4.554 23.697 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.713 1.627 23.673 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -10.987 1.684 25.887 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -9.331 2.256 25.931 1.00 71.15 H new ATOM 612 N GLY A 41 -11.922 2.980 22.294 1.00 70.31 N ATOM 613 CA GLY A 41 -13.234 2.939 21.675 1.00 3.21 C ATOM 614 C GLY A 41 -13.624 1.542 21.235 1.00 41.40 C ATOM 615 O GLY A 41 -12.888 0.583 21.467 1.00 24.11 O ATOM 0 H GLY A 41 -11.216 3.495 21.769 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.976 3.315 22.379 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.246 3.605 20.812 1.00 3.21 H new ATOM 619 N GLU A 42 -14.786 1.426 20.600 1.00 65.25 N ATOM 620 CA GLU A 42 -15.274 0.135 20.130 1.00 61.41 C ATOM 621 C GLU A 42 -15.543 0.168 18.628 1.00 72.24 C ATOM 622 O GLU A 42 -15.635 1.239 18.028 1.00 50.54 O ATOM 623 CB GLU A 42 -16.549 -0.257 20.879 1.00 41.45 C ATOM 624 CG GLU A 42 -16.351 -0.419 22.376 1.00 12.05 C ATOM 625 CD GLU A 42 -16.836 -1.762 22.887 1.00 53.55 C ATOM 626 OE1 GLU A 42 -15.986 -2.635 23.160 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.066 -1.940 23.013 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.407 2.210 20.399 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.502 -0.609 20.327 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -17.312 0.501 20.702 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -16.928 -1.193 20.468 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -15.293 -0.305 22.613 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -16.882 0.377 22.897 1.00 12.05 H new ATOM 634 N TRP A 43 -15.666 -1.011 18.029 1.00 2.13 N ATOM 635 CA TRP A 43 -15.922 -1.117 16.597 1.00 32.13 C ATOM 636 C TRP A 43 -17.115 -2.027 16.325 1.00 65.54 C ATOM 637 O TRP A 43 -17.233 -3.105 16.909 1.00 34.44 O ATOM 638 CB TRP A 43 -14.684 -1.648 15.873 1.00 2.11 C ATOM 639 CG TRP A 43 -14.455 -3.113 16.086 1.00 72.11 C ATOM 640 CD1 TRP A 43 -14.037 -3.720 17.236 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.629 -4.156 15.121 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.941 -5.077 17.044 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.300 -5.370 15.755 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.034 -4.184 13.783 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.362 -6.595 15.096 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.094 -5.401 13.130 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.760 -6.592 13.787 1.00 52.11 C ATOM 0 H TRP A 43 -15.593 -1.906 18.512 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.154 -0.121 16.220 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.786 -1.455 14.805 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.808 -1.097 16.215 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.815 -3.208 18.161 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.650 -5.756 17.747 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.295 -3.271 13.269 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -14.105 -7.515 15.600 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.404 -5.434 12.096 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -14.818 -7.527 13.249 1.00 52.11 H new ATOM 658 N THR A 44 -17.998 -1.588 15.434 1.00 35.22 N ATOM 659 CA THR A 44 -19.183 -2.362 15.084 1.00 12.12 C ATOM 660 C THR A 44 -18.942 -3.201 13.834 1.00 1.10 C ATOM 661 O THR A 44 -18.024 -2.928 13.059 1.00 62.10 O ATOM 662 CB THR A 44 -20.401 -1.451 14.850 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.414 -0.392 15.814 1.00 5.13 O ATOM 664 CG2 THR A 44 -21.696 -2.245 14.944 1.00 1.40 C ATOM 0 H THR A 44 -17.915 -0.699 14.941 1.00 35.22 H new ATOM 0 HA THR A 44 -19.390 -3.021 15.927 1.00 12.12 H new ATOM 0 HB THR A 44 -20.324 -1.028 13.848 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.594 0.459 15.363 1.00 5.13 H new ATOM 0 HG21 THR A 44 -22.543 -1.580 14.775 1.00 1.40 H new ATOM 0 HG22 THR A 44 -21.696 -3.032 14.190 1.00 1.40 H new ATOM 0 HG23 THR A 44 -21.777 -2.692 15.935 1.00 1.40 H new ATOM 672 N TYR A 45 -19.770 -4.222 13.643 1.00 71.21 N ATOM 673 CA TYR A 45 -19.646 -5.102 12.487 1.00 50.22 C ATOM 674 C TYR A 45 -20.877 -5.001 11.591 1.00 11.11 C ATOM 675 O TYR A 45 -21.973 -5.411 11.975 1.00 32.41 O ATOM 676 CB TYR A 45 -19.448 -6.549 12.940 1.00 42.23 C ATOM 677 CG TYR A 45 -20.378 -6.966 14.056 1.00 1.03 C ATOM 678 CD1 TYR A 45 -21.568 -7.630 13.784 1.00 2.14 C ATOM 679 CD2 TYR A 45 -20.068 -6.697 15.383 1.00 73.12 C ATOM 680 CE1 TYR A 45 -22.422 -8.013 14.800 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.915 -7.078 16.407 1.00 63.35 C ATOM 682 CZ TYR A 45 -22.091 -7.735 16.110 1.00 2.03 C ATOM 683 OH TYR A 45 -22.938 -8.115 17.125 1.00 74.15 O ATOM 0 H TYR A 45 -20.535 -4.461 14.274 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.775 -4.786 11.913 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.597 -7.212 12.087 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.417 -6.680 13.269 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.830 -7.851 12.760 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -19.149 -6.181 15.619 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -23.344 -8.527 14.570 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -20.657 -6.863 17.433 1.00 63.35 H new ATOM 0 HH TYR A 45 -22.557 -7.846 17.987 1.00 74.15 H new ATOM 693 N ASP A 46 -20.687 -4.452 10.396 1.00 55.01 N ATOM 694 CA ASP A 46 -21.781 -4.300 9.443 1.00 30.22 C ATOM 695 C ASP A 46 -21.411 -4.898 8.090 1.00 24.40 C ATOM 696 O ASP A 46 -20.839 -4.221 7.235 1.00 75.35 O ATOM 697 CB ASP A 46 -22.139 -2.822 9.280 1.00 4.11 C ATOM 698 CG ASP A 46 -22.071 -2.061 10.589 1.00 63.30 C ATOM 699 OD1 ASP A 46 -20.946 -1.792 11.062 1.00 43.02 O ATOM 700 OD2 ASP A 46 -23.141 -1.733 11.141 1.00 32.51 O1- ATOM 0 H ASP A 46 -19.787 -4.105 10.064 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.647 -4.836 9.832 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.459 -2.364 8.561 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.144 -2.738 8.866 1.00 4.11 H new ATOM 705 N ASP A 47 -21.739 -6.172 7.903 1.00 64.35 N ATOM 706 CA ASP A 47 -21.441 -6.862 6.653 1.00 64.05 C ATOM 707 C ASP A 47 -22.417 -6.447 5.556 1.00 73.54 C ATOM 708 O ASP A 47 -22.106 -6.536 4.369 1.00 11.45 O ATOM 709 CB ASP A 47 -21.498 -8.377 6.856 1.00 74.42 C ATOM 710 CG ASP A 47 -20.333 -9.093 6.203 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.564 -10.140 5.561 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.190 -8.607 6.333 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.211 -6.747 8.601 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.434 -6.582 6.344 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.504 -8.598 7.923 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.432 -8.761 6.446 1.00 74.42 H new ATOM 717 N ALA A 48 -23.598 -5.993 5.963 1.00 23.23 N ATOM 718 CA ALA A 48 -24.618 -5.564 5.016 1.00 0.22 C ATOM 719 C ALA A 48 -24.057 -4.547 4.027 1.00 50.12 C ATOM 720 O ALA A 48 -24.457 -4.508 2.863 1.00 14.31 O ATOM 721 CB ALA A 48 -25.813 -4.980 5.755 1.00 22.11 C ATOM 0 H ALA A 48 -23.871 -5.913 6.942 1.00 23.23 H new ATOM 0 HA ALA A 48 -24.945 -6.438 4.452 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.567 -4.664 5.034 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.237 -5.736 6.416 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.492 -4.121 6.345 1.00 22.11 H new ATOM 727 N THR A 49 -23.126 -3.722 4.499 1.00 50.11 N ATOM 728 CA THR A 49 -22.512 -2.703 3.657 1.00 53.35 C ATOM 729 C THR A 49 -20.992 -2.817 3.678 1.00 32.51 C ATOM 730 O THR A 49 -20.294 -2.095 2.966 1.00 1.35 O ATOM 731 CB THR A 49 -22.914 -1.285 4.107 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.126 -0.310 3.416 1.00 40.24 O ATOM 733 CG2 THR A 49 -22.731 -1.121 5.608 1.00 70.23 C ATOM 0 H THR A 49 -22.782 -3.740 5.459 1.00 50.11 H new ATOM 0 HA THR A 49 -22.874 -2.871 2.643 1.00 53.35 H new ATOM 0 HB THR A 49 -23.967 -1.137 3.867 1.00 71.34 H new ATOM 0 HG1 THR A 49 -21.477 -0.764 2.839 1.00 40.24 H new ATOM 0 HG21 THR A 49 -23.021 -0.112 5.902 1.00 70.23 H new ATOM 0 HG22 THR A 49 -23.355 -1.845 6.132 1.00 70.23 H new ATOM 0 HG23 THR A 49 -21.686 -1.288 5.867 1.00 70.23 H new ATOM 741 N LYS A 50 -20.483 -3.731 4.498 1.00 1.54 N ATOM 742 CA LYS A 50 -19.044 -3.943 4.610 1.00 53.32 C ATOM 743 C LYS A 50 -18.352 -2.695 5.149 1.00 12.34 C ATOM 744 O LYS A 50 -17.398 -2.194 4.552 1.00 63.21 O ATOM 745 CB LYS A 50 -18.456 -4.317 3.248 1.00 21.43 C ATOM 746 CG LYS A 50 -19.200 -5.444 2.553 1.00 41.35 C ATOM 747 CD LYS A 50 -20.127 -4.915 1.472 1.00 45.41 C ATOM 748 CE LYS A 50 -20.433 -5.981 0.429 1.00 51.13 C ATOM 749 NZ LYS A 50 -21.694 -5.690 -0.307 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.046 -4.337 5.095 1.00 1.54 H new ATOM 0 HA LYS A 50 -18.875 -4.762 5.309 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.463 -3.437 2.605 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.414 -4.608 3.379 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.483 -6.137 2.112 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.778 -6.007 3.286 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.057 -4.570 1.925 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -19.669 -4.052 0.988 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -19.606 -6.045 -0.278 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -20.512 -6.953 0.916 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -21.867 -6.438 -1.008 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -22.487 -5.654 0.364 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -21.609 -4.774 -0.792 1.00 23.15 H new ATOM 763 N THR A 51 -18.835 -2.199 6.284 1.00 31.20 N ATOM 764 CA THR A 51 -18.263 -1.011 6.904 1.00 61.12 C ATOM 765 C THR A 51 -18.352 -1.087 8.423 1.00 62.14 C ATOM 766 O THR A 51 -19.408 -1.388 8.980 1.00 73.43 O ATOM 767 CB THR A 51 -18.969 0.271 6.423 1.00 32.52 C ATOM 768 OG1 THR A 51 -18.701 0.486 5.033 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.509 1.476 7.226 1.00 12.04 C ATOM 0 H THR A 51 -19.622 -2.602 6.793 1.00 31.20 H new ATOM 0 HA THR A 51 -17.215 -0.973 6.605 1.00 61.12 H new ATOM 0 HB THR A 51 -20.042 0.145 6.570 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.155 1.302 4.735 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.021 2.369 6.868 1.00 12.04 H new ATOM 0 HG22 THR A 51 -18.742 1.322 8.280 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.433 1.603 7.107 1.00 12.04 H new ATOM 777 N PHE A 52 -17.236 -0.812 9.092 1.00 14.34 N ATOM 778 CA PHE A 52 -17.189 -0.849 10.549 1.00 35.52 C ATOM 779 C PHE A 52 -17.249 0.560 11.131 1.00 4.13 C ATOM 780 O PHE A 52 -16.484 1.441 10.737 1.00 71.20 O ATOM 781 CB PHE A 52 -15.915 -1.554 11.021 1.00 0.25 C ATOM 782 CG PHE A 52 -15.734 -2.923 10.429 1.00 60.12 C ATOM 783 CD1 PHE A 52 -16.791 -3.816 10.377 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.504 -3.317 9.925 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.628 -5.075 9.833 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.334 -4.575 9.380 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.398 -5.457 9.334 1.00 13.01 C ATOM 0 H PHE A 52 -16.353 -0.561 8.648 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.057 -1.406 10.902 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.052 -0.939 10.765 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -15.936 -1.636 12.108 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -17.755 -3.524 10.767 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -13.669 -2.633 9.959 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.462 -5.760 9.798 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.371 -4.869 8.990 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.268 -6.441 8.909 1.00 13.01 H new ATOM 797 N THR A 53 -18.164 0.766 12.073 1.00 25.50 N ATOM 798 CA THR A 53 -18.326 2.067 12.709 1.00 23.23 C ATOM 799 C THR A 53 -17.527 2.149 14.005 1.00 64.43 C ATOM 800 O THR A 53 -17.641 1.282 14.873 1.00 53.21 O ATOM 801 CB THR A 53 -19.808 2.362 13.013 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.245 1.576 14.127 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.679 2.065 11.802 1.00 1.21 C ATOM 0 H THR A 53 -18.804 0.048 12.412 1.00 25.50 H new ATOM 0 HA THR A 53 -17.951 2.812 12.007 1.00 23.23 H new ATOM 0 HB THR A 53 -19.903 3.420 13.257 1.00 3.34 H new ATOM 0 HG1 THR A 53 -21.167 1.816 14.355 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.720 2.281 12.041 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.362 2.687 10.965 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.579 1.014 11.531 1.00 1.21 H new ATOM 811 N VAL A 54 -16.718 3.196 14.131 1.00 50.04 N ATOM 812 CA VAL A 54 -15.901 3.392 15.321 1.00 0.11 C ATOM 813 C VAL A 54 -15.973 4.836 15.805 1.00 5.22 C ATOM 814 O VAL A 54 -16.084 5.767 15.006 1.00 64.20 O ATOM 815 CB VAL A 54 -14.428 3.023 15.060 1.00 41.40 C ATOM 816 CG1 VAL A 54 -13.600 3.199 16.323 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.322 1.598 14.537 1.00 22.45 C ATOM 0 H VAL A 54 -16.611 3.922 13.422 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.301 2.732 16.091 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.032 3.696 14.300 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.563 2.933 16.118 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -13.651 4.238 16.650 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -13.992 2.552 17.108 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.275 1.353 14.358 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -14.735 0.909 15.273 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -14.880 1.510 13.605 1.00 22.45 H new ATOM 827 N THR A 55 -15.908 5.018 17.121 1.00 24.12 N ATOM 828 CA THR A 55 -15.965 6.348 17.713 1.00 51.40 C ATOM 829 C THR A 55 -14.791 6.582 18.656 1.00 1.44 C ATOM 830 O THR A 55 -14.729 6.004 19.740 1.00 14.42 O ATOM 831 CB THR A 55 -17.280 6.561 18.486 1.00 32.05 C ATOM 832 OG1 THR A 55 -17.719 5.324 19.058 1.00 2.33 O ATOM 833 CG2 THR A 55 -18.362 7.117 17.573 1.00 20.14 C ATOM 0 H THR A 55 -15.816 4.260 17.797 1.00 24.12 H new ATOM 0 HA THR A 55 -15.914 7.062 16.891 1.00 51.40 H new ATOM 0 HB THR A 55 -17.094 7.282 19.282 1.00 32.05 H new ATOM 0 HG1 THR A 55 -18.555 5.469 19.549 1.00 2.33 H new ATOM 0 HG21 THR A 55 -19.281 7.259 18.142 1.00 20.14 H new ATOM 0 HG22 THR A 55 -18.037 8.074 17.164 1.00 20.14 H new ATOM 0 HG23 THR A 55 -18.545 6.417 16.757 1.00 20.14 H new ATOM 841 N GLU A 56 -13.861 7.435 18.235 1.00 31.22 N ATOM 842 CA GLU A 56 -12.687 7.744 19.043 1.00 32.51 C ATOM 843 C GLU A 56 -13.026 8.766 20.124 1.00 42.31 C ATOM 844 O GLU A 56 -12.698 8.577 21.295 1.00 65.50 O ATOM 845 CB GLU A 56 -11.558 8.277 18.159 1.00 43.41 C ATOM 846 CG GLU A 56 -11.288 7.420 16.933 1.00 11.32 C ATOM 847 CD GLU A 56 -9.816 7.364 16.572 1.00 22.31 C ATOM 848 OE1 GLU A 56 -9.045 8.191 17.102 1.00 40.24 O ATOM 849 OE2 GLU A 56 -9.437 6.497 15.758 1.00 43.53 O1- ATOM 0 H GLU A 56 -13.898 7.923 17.340 1.00 31.22 H new ATOM 0 HA GLU A 56 -12.357 6.824 19.526 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -11.807 9.288 17.837 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -10.646 8.346 18.752 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -11.652 6.409 17.114 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -11.851 7.815 16.087 1.00 11.32 H new