USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 421 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 52 THR OG1 : rot 144:sc= -0.58 USER MOD Set 1.2: A 61 THR OG1 : rot 180:sc= -0.0296 USER MOD Set 2.1: A 57 THR OG1 : rot -82:sc= 0.769 USER MOD Set 2.2: A 59 THR OG1 : rot -175:sc= 0.688 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.285 K(o=-0.28,f=-2.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.574) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.206 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00198 USER MOD Single : A 33 THR OG1 : rot -130:sc= 0.00106 USER MOD Single : A 36 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0173) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.838 F(o=-1.6,f=-0.84) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 45 ASN : amide:sc= -3.91! C(o=-3.9!,f=-5.7!) USER MOD Single : A 53 TYR OH : rot -150:sc=-0.00172 USER MOD Single : A 58 LYS NZ :NH3+ -156:sc= 0.941 (180deg=0.536) USER MOD Single : A 63 THR OG1 : rot 45:sc= 0.0142 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -9.303 -19.692 1.256 1.00 25.22 N ATOM 2 CA MET A 9 -9.978 -20.177 2.454 1.00 55.22 C ATOM 3 C MET A 9 -10.442 -19.014 3.325 1.00 2.22 C ATOM 4 O MET A 9 -9.659 -18.126 3.662 1.00 44.42 O ATOM 5 CB MET A 9 -9.048 -21.090 3.256 1.00 70.33 C ATOM 6 CG MET A 9 -9.666 -21.602 4.548 1.00 65.01 C ATOM 7 SD MET A 9 -11.188 -22.526 4.272 1.00 62.51 S ATOM 8 CE MET A 9 -10.888 -23.981 5.272 1.00 44.12 C ATOM 0 HA MET A 9 -10.853 -20.746 2.142 1.00 55.22 H new ATOM 0 HB2 MET A 9 -8.764 -21.941 2.636 1.00 70.33 H new ATOM 0 HB3 MET A 9 -8.133 -20.547 3.491 1.00 70.33 H new ATOM 0 HG2 MET A 9 -8.947 -22.240 5.062 1.00 65.01 H new ATOM 0 HG3 MET A 9 -9.872 -20.758 5.207 1.00 65.01 H new ATOM 0 HE1 MET A 9 -11.744 -24.652 5.204 1.00 44.12 H new ATOM 0 HE2 MET A 9 -9.996 -24.493 4.911 1.00 44.12 H new ATOM 0 HE3 MET A 9 -10.741 -23.685 6.311 1.00 44.12 H new ATOM 18 N THR A 10 -11.722 -19.024 3.686 1.00 45.20 N ATOM 19 CA THR A 10 -12.289 -17.969 4.516 1.00 61.31 C ATOM 20 C THR A 10 -12.126 -18.288 5.998 1.00 34.02 C ATOM 21 O THR A 10 -12.358 -19.417 6.430 1.00 71.22 O ATOM 22 CB THR A 10 -13.784 -17.757 4.210 1.00 42.22 C ATOM 23 OG1 THR A 10 -14.013 -17.853 2.800 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.252 -16.400 4.712 1.00 3.24 C ATOM 0 H THR A 10 -12.385 -19.751 3.416 1.00 45.20 H new ATOM 0 HA THR A 10 -11.744 -17.055 4.282 1.00 61.31 H new ATOM 0 HB THR A 10 -14.351 -18.533 4.725 1.00 42.22 H new ATOM 0 HG1 THR A 10 -14.966 -17.719 2.613 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.310 -16.273 4.485 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.103 -16.340 5.790 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.679 -15.613 4.222 1.00 3.24 H new ATOM 32 N PHE A 11 -11.728 -17.285 6.774 1.00 45.22 N ATOM 33 CA PHE A 11 -11.534 -17.459 8.209 1.00 71.20 C ATOM 34 C PHE A 11 -12.349 -16.437 8.996 1.00 71.13 C ATOM 35 O PHE A 11 -12.944 -15.525 8.422 1.00 43.45 O ATOM 36 CB PHE A 11 -10.052 -17.328 8.564 1.00 21.33 C ATOM 37 CG PHE A 11 -9.312 -18.635 8.543 1.00 74.31 C ATOM 38 CD1 PHE A 11 -8.407 -18.918 7.533 1.00 70.32 C ATOM 39 CD2 PHE A 11 -9.524 -19.582 9.533 1.00 43.32 C ATOM 40 CE1 PHE A 11 -7.725 -20.121 7.510 1.00 3.44 C ATOM 41 CE2 PHE A 11 -8.844 -20.785 9.516 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.945 -21.056 8.503 1.00 4.11 C ATOM 0 H PHE A 11 -11.534 -16.343 6.433 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.878 -18.457 8.478 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.578 -16.640 7.863 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.962 -16.885 9.556 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -8.232 -18.190 6.754 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -10.228 -19.377 10.326 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -7.022 -20.329 6.717 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -9.016 -21.513 10.295 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.415 -21.997 8.487 1.00 4.11 H new ATOM 52 N LYS A 12 -12.373 -16.598 10.314 1.00 2.21 N ATOM 53 CA LYS A 12 -13.114 -15.690 11.182 1.00 21.43 C ATOM 54 C LYS A 12 -12.291 -15.321 12.412 1.00 33.24 C ATOM 55 O LYS A 12 -11.895 -16.191 13.190 1.00 44.41 O ATOM 56 CB LYS A 12 -14.436 -16.329 11.612 1.00 14.14 C ATOM 57 CG LYS A 12 -15.532 -15.319 11.909 1.00 54.40 C ATOM 58 CD LYS A 12 -16.758 -15.986 12.508 1.00 33.22 C ATOM 59 CE LYS A 12 -17.627 -14.988 13.256 1.00 11.53 C ATOM 60 NZ LYS A 12 -18.535 -14.245 12.338 1.00 71.25 N1+ ATOM 0 H LYS A 12 -11.888 -17.349 10.805 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.323 -14.780 10.621 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.777 -17.002 10.826 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.264 -16.937 12.500 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -15.155 -14.564 12.598 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -15.810 -14.802 10.991 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -17.341 -16.456 11.716 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.446 -16.779 13.187 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -18.219 -15.513 14.006 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -16.991 -14.281 13.789 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.111 -13.575 12.887 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -17.970 -13.724 11.638 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -19.159 -14.917 11.848 1.00 71.25 H new ATOM 74 N LEU A 13 -12.040 -14.028 12.585 1.00 15.12 N ATOM 75 CA LEU A 13 -11.266 -13.544 13.722 1.00 30.32 C ATOM 76 C LEU A 13 -12.141 -12.733 14.672 1.00 54.04 C ATOM 77 O LEU A 13 -12.610 -11.649 14.325 1.00 14.41 O ATOM 78 CB LEU A 13 -10.092 -12.691 13.239 1.00 23.33 C ATOM 79 CG LEU A 13 -8.892 -12.604 14.184 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.617 -12.328 13.403 1.00 2.24 C ATOM 81 CD2 LEU A 13 -9.118 -11.529 15.236 1.00 33.20 C ATOM 0 H LEU A 13 -12.362 -13.296 11.952 1.00 15.12 H new ATOM 0 HA LEU A 13 -10.881 -14.409 14.262 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.749 -13.088 12.284 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -10.456 -11.681 13.052 1.00 23.33 H new ATOM 0 HG LEU A 13 -8.783 -13.563 14.691 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.774 -12.269 14.092 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.447 -13.133 12.688 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.715 -11.383 12.868 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -8.254 -11.482 15.899 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -9.254 -10.564 14.747 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -10.008 -11.770 15.817 1.00 33.20 H new ATOM 93 N ILE A 14 -12.357 -13.264 15.871 1.00 42.13 N ATOM 94 CA ILE A 14 -13.173 -12.587 16.870 1.00 22.53 C ATOM 95 C ILE A 14 -12.386 -11.481 17.565 1.00 20.35 C ATOM 96 O ILE A 14 -11.355 -11.736 18.187 1.00 31.15 O ATOM 97 CB ILE A 14 -13.697 -13.573 17.931 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.479 -14.706 17.264 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.566 -12.847 18.946 1.00 12.25 C ATOM 100 CD1 ILE A 14 -15.679 -14.228 16.474 1.00 23.21 C ATOM 0 H ILE A 14 -11.978 -14.161 16.174 1.00 42.13 H new ATOM 0 HA ILE A 14 -14.020 -12.150 16.342 1.00 22.53 H new ATOM 0 HB ILE A 14 -12.845 -14.005 18.456 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -13.812 -15.255 16.600 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -14.813 -15.406 18.030 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -14.929 -13.557 19.689 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -13.979 -12.073 19.440 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.414 -12.389 18.437 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -16.186 -15.084 16.029 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.367 -13.704 17.138 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.350 -13.551 15.686 1.00 23.21 H new ATOM 112 N ILE A 15 -12.881 -10.253 17.457 1.00 72.01 N ATOM 113 CA ILE A 15 -12.227 -9.108 18.078 1.00 44.34 C ATOM 114 C ILE A 15 -12.743 -8.881 19.494 1.00 3.12 C ATOM 115 O ILE A 15 -13.878 -8.448 19.689 1.00 5.14 O ATOM 116 CB ILE A 15 -12.437 -7.824 17.254 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.898 -8.008 15.833 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.761 -6.642 17.933 1.00 55.42 C ATOM 119 CD1 ILE A 15 -12.389 -6.960 14.859 1.00 34.54 C ATOM 0 H ILE A 15 -13.733 -10.025 16.945 1.00 72.01 H new ATOM 0 HA ILE A 15 -11.162 -9.335 18.115 1.00 44.34 H new ATOM 0 HB ILE A 15 -13.506 -7.621 17.193 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.809 -7.984 15.861 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -12.186 -8.994 15.469 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.918 -5.742 17.338 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -12.188 -6.500 18.926 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.692 -6.836 18.022 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.967 -7.153 13.873 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -13.477 -6.998 14.802 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -12.078 -5.972 15.200 1.00 34.54 H new ATOM 131 N ASN A 16 -11.900 -9.173 20.479 1.00 60.12 N ATOM 132 CA ASN A 16 -12.271 -8.999 21.878 1.00 11.04 C ATOM 133 C ASN A 16 -11.155 -8.307 22.655 1.00 13.01 C ATOM 134 O ASN A 16 -10.303 -8.961 23.255 1.00 61.40 O ATOM 135 CB ASN A 16 -12.587 -10.353 22.516 1.00 25.41 C ATOM 136 CG ASN A 16 -14.026 -10.775 22.295 1.00 12.13 C ATOM 137 OD1 ASN A 16 -14.655 -10.384 21.313 1.00 15.52 O ATOM 138 ND2 ASN A 16 -14.555 -11.578 23.212 1.00 71.04 N ATOM 0 H ASN A 16 -10.956 -9.531 20.334 1.00 60.12 H new ATOM 0 HA ASN A 16 -13.161 -8.370 21.916 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -11.922 -11.111 22.102 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -12.386 -10.303 23.586 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -15.520 -11.895 23.117 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -13.996 -11.878 24.011 1.00 71.04 H new ATOM 145 N GLY A 17 -11.167 -6.977 22.639 1.00 21.43 N ATOM 146 CA GLY A 17 -10.151 -6.217 23.345 1.00 34.54 C ATOM 147 C GLY A 17 -10.697 -4.933 23.938 1.00 24.01 C ATOM 148 O GLY A 17 -11.901 -4.803 24.156 1.00 42.44 O ATOM 0 H GLY A 17 -11.862 -6.413 22.150 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.729 -6.831 24.141 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.337 -5.980 22.660 1.00 34.54 H new ATOM 152 N LYS A 18 -9.807 -3.982 24.203 1.00 71.13 N ATOM 153 CA LYS A 18 -10.204 -2.701 24.776 1.00 52.20 C ATOM 154 C LYS A 18 -10.485 -1.679 23.679 1.00 55.11 C ATOM 155 O LYS A 18 -11.592 -1.150 23.578 1.00 12.41 O ATOM 156 CB LYS A 18 -9.111 -2.176 25.708 1.00 24.34 C ATOM 157 CG LYS A 18 -8.790 -3.114 26.859 1.00 63.53 C ATOM 158 CD LYS A 18 -10.007 -3.357 27.736 1.00 1.43 C ATOM 159 CE LYS A 18 -9.606 -3.807 29.133 1.00 70.43 C ATOM 160 NZ LYS A 18 -9.179 -2.663 29.984 1.00 22.11 N1+ ATOM 0 H LYS A 18 -8.806 -4.074 24.030 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.119 -2.855 25.349 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.204 -2.002 25.129 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -9.422 -1.212 26.112 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -8.428 -4.064 26.465 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -7.985 -2.691 27.461 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -10.597 -2.443 27.802 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.642 -4.114 27.277 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -10.446 -4.317 29.605 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -8.793 -4.530 29.062 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -8.914 -3.012 30.927 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -8.362 -2.191 29.547 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -9.963 -1.985 30.073 1.00 22.11 H new ATOM 174 N THR A 19 -9.477 -1.407 22.857 1.00 41.51 N ATOM 175 CA THR A 19 -9.616 -0.449 21.768 1.00 51.42 C ATOM 176 C THR A 19 -10.495 -1.006 20.653 1.00 1.04 C ATOM 177 O THR A 19 -11.387 -0.322 20.152 1.00 53.32 O ATOM 178 CB THR A 19 -8.245 -0.063 21.180 1.00 42.42 C ATOM 179 OG1 THR A 19 -7.373 0.384 22.224 1.00 61.23 O ATOM 180 CG2 THR A 19 -8.394 1.031 20.133 1.00 4.23 C ATOM 0 H THR A 19 -8.555 -1.837 22.925 1.00 41.51 H new ATOM 0 HA THR A 19 -10.087 0.440 22.188 1.00 51.42 H new ATOM 0 HB THR A 19 -7.817 -0.945 20.703 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.503 0.626 21.843 1.00 61.23 H new ATOM 0 HG21 THR A 19 -7.413 1.287 19.732 1.00 4.23 H new ATOM 0 HG22 THR A 19 -9.035 0.677 19.326 1.00 4.23 H new ATOM 0 HG23 THR A 19 -8.841 1.914 20.590 1.00 4.23 H new ATOM 188 N LEU A 20 -10.237 -2.252 20.271 1.00 34.22 N ATOM 189 CA LEU A 20 -11.007 -2.903 19.216 1.00 63.10 C ATOM 190 C LEU A 20 -11.972 -3.928 19.800 1.00 35.53 C ATOM 191 O LEU A 20 -11.609 -4.711 20.679 1.00 70.32 O ATOM 192 CB LEU A 20 -10.067 -3.581 18.217 1.00 12.42 C ATOM 193 CG LEU A 20 -9.259 -2.647 17.316 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.393 -3.449 16.357 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.185 -1.714 16.549 1.00 43.51 C ATOM 0 H LEU A 20 -9.501 -2.831 20.675 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.588 -2.139 18.699 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -9.371 -4.209 18.773 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.658 -4.243 17.584 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.605 -2.042 17.944 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -7.825 -2.768 15.723 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -7.705 -4.075 16.925 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -9.028 -4.080 15.734 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -9.593 -1.056 15.913 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -10.864 -2.302 15.931 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -10.762 -1.115 17.253 1.00 43.51 H new ATOM 207 N LYS A 21 -13.206 -3.921 19.305 1.00 21.43 N ATOM 208 CA LYS A 21 -14.225 -4.852 19.774 1.00 21.33 C ATOM 209 C LYS A 21 -15.200 -5.201 18.655 1.00 60.43 C ATOM 210 O LYS A 21 -15.648 -4.327 17.914 1.00 63.44 O ATOM 211 CB LYS A 21 -14.985 -4.254 20.960 1.00 55.53 C ATOM 212 CG LYS A 21 -14.210 -4.296 22.264 1.00 4.33 C ATOM 213 CD LYS A 21 -15.136 -4.219 23.467 1.00 61.32 C ATOM 214 CE LYS A 21 -15.459 -2.777 23.831 1.00 60.53 C ATOM 215 NZ LYS A 21 -16.563 -2.229 22.996 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.524 -3.280 18.578 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.726 -5.766 20.095 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.240 -3.219 20.732 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -15.924 -4.793 21.088 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -13.626 -5.215 22.312 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -13.503 -3.467 22.295 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -16.059 -4.757 23.252 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -14.670 -4.715 24.319 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -15.738 -2.722 24.883 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -14.568 -2.162 23.704 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -17.047 -1.469 23.516 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -16.172 -1.849 22.110 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -17.242 -2.986 22.778 1.00 75.34 H new ATOM 229 N GLY A 22 -15.525 -6.486 18.537 1.00 22.24 N ATOM 230 CA GLY A 22 -16.445 -6.927 17.506 1.00 13.53 C ATOM 231 C GLY A 22 -16.036 -8.250 16.891 1.00 12.33 C ATOM 232 O GLY A 22 -15.515 -9.126 17.579 1.00 22.45 O ATOM 0 H GLY A 22 -15.167 -7.229 19.138 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.444 -7.021 17.931 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.501 -6.169 16.725 1.00 13.53 H new ATOM 236 N GLU A 23 -16.274 -8.395 15.592 1.00 55.04 N ATOM 237 CA GLU A 23 -15.928 -9.623 14.884 1.00 22.00 C ATOM 238 C GLU A 23 -15.857 -9.383 13.379 1.00 41.13 C ATOM 239 O GLU A 23 -16.532 -8.501 12.846 1.00 33.05 O ATOM 240 CB GLU A 23 -16.951 -10.719 15.189 1.00 73.21 C ATOM 241 CG GLU A 23 -18.358 -10.385 14.722 1.00 40.15 C ATOM 242 CD GLU A 23 -19.425 -11.106 15.523 1.00 51.12 C ATOM 243 OE1 GLU A 23 -19.891 -10.540 16.533 1.00 23.04 O ATOM 244 OE2 GLU A 23 -19.794 -12.235 15.139 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.705 -7.678 15.008 1.00 55.04 H new ATOM 0 HA GLU A 23 -14.946 -9.946 15.229 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.630 -11.646 14.714 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -16.967 -10.900 16.264 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.516 -9.309 14.798 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.459 -10.648 13.669 1.00 40.15 H new ATOM 251 N THR A 24 -15.034 -10.173 12.698 1.00 60.32 N ATOM 252 CA THR A 24 -14.873 -10.047 11.254 1.00 25.32 C ATOM 253 C THR A 24 -14.199 -11.280 10.666 1.00 65.41 C ATOM 254 O THR A 24 -13.700 -12.137 11.398 1.00 73.40 O ATOM 255 CB THR A 24 -14.046 -8.800 10.890 1.00 52.33 C ATOM 256 OG1 THR A 24 -14.084 -8.585 9.474 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.603 -8.955 11.345 1.00 52.42 C ATOM 0 H THR A 24 -14.468 -10.908 13.123 1.00 60.32 H new ATOM 0 HA THR A 24 -15.873 -9.948 10.831 1.00 25.32 H new ATOM 0 HB THR A 24 -14.481 -7.941 11.401 1.00 52.33 H new ATOM 0 HG1 THR A 24 -13.558 -7.789 9.250 1.00 13.43 H new ATOM 0 HG21 THR A 24 -12.039 -8.062 11.077 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.575 -9.091 12.426 1.00 52.42 H new ATOM 0 HG23 THR A 24 -12.159 -9.824 10.859 1.00 52.42 H new ATOM 265 N THR A 25 -14.183 -11.365 9.340 1.00 73.42 N ATOM 266 CA THR A 25 -13.570 -12.496 8.653 1.00 54.14 C ATOM 267 C THR A 25 -12.367 -12.050 7.828 1.00 20.24 C ATOM 268 O THR A 25 -12.127 -10.855 7.656 1.00 21.12 O ATOM 269 CB THR A 25 -14.577 -13.206 7.729 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.196 -12.255 6.856 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.642 -13.926 8.541 1.00 35.12 C ATOM 0 H THR A 25 -14.588 -10.664 8.719 1.00 73.42 H new ATOM 0 HA THR A 25 -13.242 -13.194 9.423 1.00 54.14 H new ATOM 0 HB THR A 25 -14.035 -13.943 7.136 1.00 10.51 H new ATOM 0 HG1 THR A 25 -15.834 -12.715 6.271 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.342 -14.420 7.867 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.170 -14.670 9.182 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.179 -13.205 9.157 1.00 35.12 H new ATOM 279 N THR A 26 -11.613 -13.019 7.319 1.00 34.41 N ATOM 280 CA THR A 26 -10.435 -12.727 6.513 1.00 23.42 C ATOM 281 C THR A 26 -10.181 -13.830 5.491 1.00 1.43 C ATOM 282 O THR A 26 -10.193 -15.014 5.827 1.00 70.12 O ATOM 283 CB THR A 26 -9.181 -12.558 7.392 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.370 -11.477 8.312 1.00 42.35 O ATOM 285 CG2 THR A 26 -7.952 -12.294 6.535 1.00 5.44 C ATOM 0 H THR A 26 -11.798 -14.013 7.451 1.00 34.41 H new ATOM 0 HA THR A 26 -10.633 -11.791 5.991 1.00 23.42 H new ATOM 0 HB THR A 26 -9.025 -13.483 7.947 1.00 73.24 H new ATOM 0 HG1 THR A 26 -8.569 -11.377 8.868 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.079 -12.178 7.177 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.795 -13.132 5.856 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.101 -11.382 5.957 1.00 5.44 H new ATOM 293 N GLU A 27 -9.950 -13.432 4.244 1.00 32.30 N ATOM 294 CA GLU A 27 -9.693 -14.388 3.174 1.00 63.52 C ATOM 295 C GLU A 27 -8.196 -14.513 2.904 1.00 43.23 C ATOM 296 O GLU A 27 -7.588 -13.629 2.301 1.00 74.31 O ATOM 297 CB GLU A 27 -10.420 -13.965 1.896 1.00 70.54 C ATOM 298 CG GLU A 27 -11.926 -14.160 1.959 1.00 43.32 C ATOM 299 CD GLU A 27 -12.672 -13.250 1.003 1.00 43.31 C ATOM 300 OE1 GLU A 27 -12.939 -12.089 1.376 1.00 4.11 O ATOM 301 OE2 GLU A 27 -12.990 -13.699 -0.119 1.00 22.03 O1- ATOM 0 H GLU A 27 -9.936 -12.455 3.950 1.00 32.30 H new ATOM 0 HA GLU A 27 -10.070 -15.360 3.492 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.206 -12.915 1.697 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -10.023 -14.536 1.056 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.164 -15.198 1.727 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.271 -13.973 2.976 1.00 43.32 H new ATOM 308 N ALA A 28 -7.609 -15.617 3.354 1.00 74.12 N ATOM 309 CA ALA A 28 -6.185 -15.859 3.159 1.00 14.14 C ATOM 310 C ALA A 28 -5.937 -17.249 2.583 1.00 53.14 C ATOM 311 O ALA A 28 -6.861 -18.052 2.453 1.00 13.53 O ATOM 312 CB ALA A 28 -5.437 -15.690 4.473 1.00 23.24 C ATOM 0 H ALA A 28 -8.098 -16.358 3.856 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.812 -15.126 2.443 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.375 -15.874 4.313 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.578 -14.675 4.844 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.822 -16.400 5.205 1.00 23.24 H new ATOM 318 N VAL A 29 -4.684 -17.526 2.235 1.00 12.53 N ATOM 319 CA VAL A 29 -4.315 -18.819 1.672 1.00 53.42 C ATOM 320 C VAL A 29 -4.216 -19.884 2.759 1.00 41.52 C ATOM 321 O VAL A 29 -4.386 -21.074 2.494 1.00 0.11 O ATOM 322 CB VAL A 29 -2.974 -18.741 0.920 1.00 63.21 C ATOM 323 CG1 VAL A 29 -3.081 -17.798 -0.269 1.00 70.40 C ATOM 324 CG2 VAL A 29 -1.861 -18.302 1.861 1.00 54.14 C ATOM 0 H VAL A 29 -3.908 -16.872 2.333 1.00 12.53 H new ATOM 0 HA VAL A 29 -5.101 -19.095 0.969 1.00 53.42 H new ATOM 0 HB VAL A 29 -2.730 -19.734 0.543 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -2.123 -17.756 -0.788 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -3.849 -18.160 -0.953 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -3.348 -16.801 0.080 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -0.920 -18.252 1.313 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -2.096 -17.319 2.269 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -1.769 -19.020 2.676 1.00 54.14 H new ATOM 334 N ASP A 30 -3.939 -19.447 3.983 1.00 70.43 N ATOM 335 CA ASP A 30 -3.818 -20.363 5.111 1.00 73.32 C ATOM 336 C ASP A 30 -4.203 -19.671 6.415 1.00 34.55 C ATOM 337 O ASP A 30 -4.461 -18.469 6.439 1.00 33.13 O ATOM 338 CB ASP A 30 -2.389 -20.902 5.207 1.00 34.04 C ATOM 339 CG ASP A 30 -2.328 -22.261 5.874 1.00 22.35 C ATOM 340 OD1 ASP A 30 -2.199 -22.309 7.116 1.00 10.52 O ATOM 341 OD2 ASP A 30 -2.408 -23.280 5.155 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.794 -18.465 4.219 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.501 -21.196 4.947 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -1.962 -20.972 4.207 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -1.775 -20.197 5.767 1.00 34.04 H new ATOM 346 N ALA A 31 -4.240 -20.441 7.499 1.00 52.43 N ATOM 347 CA ALA A 31 -4.593 -19.903 8.806 1.00 61.11 C ATOM 348 C ALA A 31 -3.538 -18.916 9.296 1.00 62.31 C ATOM 349 O ALA A 31 -3.861 -17.907 9.924 1.00 72.41 O ATOM 350 CB ALA A 31 -4.771 -21.031 9.811 1.00 3.03 C ATOM 0 H ALA A 31 -4.030 -21.439 7.497 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.537 -19.367 8.708 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -5.035 -20.614 10.783 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.566 -21.696 9.474 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.840 -21.592 9.897 1.00 3.03 H new ATOM 356 N ALA A 32 -2.276 -19.214 9.007 1.00 53.21 N ATOM 357 CA ALA A 32 -1.174 -18.352 9.418 1.00 75.24 C ATOM 358 C ALA A 32 -1.226 -17.012 8.692 1.00 53.21 C ATOM 359 O ALA A 32 -0.889 -15.973 9.261 1.00 32.14 O ATOM 360 CB ALA A 32 0.159 -19.042 9.162 1.00 74.13 C ATOM 0 H ALA A 32 -1.991 -20.046 8.490 1.00 53.21 H new ATOM 0 HA ALA A 32 -1.273 -18.161 10.487 1.00 75.24 H new ATOM 0 HB1 ALA A 32 0.973 -18.388 9.473 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.203 -19.971 9.730 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.257 -19.262 8.099 1.00 74.13 H new ATOM 366 N THR A 33 -1.650 -17.042 7.432 1.00 2.33 N ATOM 367 CA THR A 33 -1.744 -15.829 6.629 1.00 44.21 C ATOM 368 C THR A 33 -2.912 -14.960 7.081 1.00 51.53 C ATOM 369 O THR A 33 -2.790 -13.738 7.171 1.00 72.34 O ATOM 370 CB THR A 33 -1.912 -16.158 5.134 1.00 63.41 C ATOM 371 OG1 THR A 33 -1.168 -17.337 4.805 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.441 -14.999 4.269 1.00 40.45 C ATOM 0 H THR A 33 -1.934 -17.893 6.946 1.00 2.33 H new ATOM 0 HA THR A 33 -0.812 -15.282 6.771 1.00 44.21 H new ATOM 0 HB THR A 33 -2.971 -16.330 4.939 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.616 -17.165 4.014 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.569 -15.254 3.217 1.00 40.45 H new ATOM 0 HG22 THR A 33 -2.028 -14.110 4.501 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.388 -14.801 4.468 1.00 40.45 H new ATOM 380 N ALA A 34 -4.043 -15.598 7.363 1.00 14.43 N ATOM 381 CA ALA A 34 -5.232 -14.882 7.809 1.00 52.31 C ATOM 382 C ALA A 34 -4.913 -13.964 8.984 1.00 14.13 C ATOM 383 O ALA A 34 -5.251 -12.781 8.969 1.00 15.02 O ATOM 384 CB ALA A 34 -6.330 -15.865 8.187 1.00 63.31 C ATOM 0 H ALA A 34 -4.161 -16.609 7.291 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.583 -14.263 6.984 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -7.212 -15.316 8.518 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.586 -16.475 7.321 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -5.980 -16.509 8.993 1.00 63.31 H new ATOM 390 N GLU A 35 -4.261 -14.518 10.001 1.00 23.25 N ATOM 391 CA GLU A 35 -3.898 -13.748 11.186 1.00 61.13 C ATOM 392 C GLU A 35 -2.956 -12.604 10.823 1.00 54.43 C ATOM 393 O GLU A 35 -3.059 -11.504 11.367 1.00 43.12 O ATOM 394 CB GLU A 35 -3.240 -14.655 12.228 1.00 10.44 C ATOM 395 CG GLU A 35 -2.875 -13.936 13.516 1.00 0.41 C ATOM 396 CD GLU A 35 -1.732 -14.604 14.253 1.00 3.15 C ATOM 397 OE1 GLU A 35 -1.353 -15.729 13.866 1.00 70.32 O ATOM 398 OE2 GLU A 35 -1.214 -14.003 15.218 1.00 74.33 O1- ATOM 0 H GLU A 35 -3.973 -15.496 10.029 1.00 23.25 H new ATOM 0 HA GLU A 35 -4.810 -13.325 11.607 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -3.916 -15.478 12.460 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -2.339 -15.094 11.799 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -2.602 -12.906 13.288 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -3.749 -13.898 14.167 1.00 0.41 H new ATOM 405 N LYS A 36 -2.038 -12.871 9.900 1.00 23.15 N ATOM 406 CA LYS A 36 -1.077 -11.865 9.464 1.00 52.14 C ATOM 407 C LYS A 36 -1.788 -10.663 8.850 1.00 35.55 C ATOM 408 O LYS A 36 -1.270 -9.547 8.868 1.00 40.44 O ATOM 409 CB LYS A 36 -0.104 -12.467 8.447 1.00 72.33 C ATOM 410 CG LYS A 36 0.914 -13.409 9.065 1.00 62.51 C ATOM 411 CD LYS A 36 1.536 -14.321 8.020 1.00 63.21 C ATOM 412 CE LYS A 36 2.892 -14.843 8.471 1.00 13.24 C ATOM 413 NZ LYS A 36 2.761 -15.968 9.437 1.00 11.12 N1+ ATOM 0 H LYS A 36 -1.939 -13.776 9.440 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.520 -11.529 10.338 1.00 52.14 H new ATOM 0 HB2 LYS A 36 -0.672 -13.006 7.688 1.00 72.33 H new ATOM 0 HB3 LYS A 36 0.422 -11.660 7.938 1.00 72.33 H new ATOM 0 HG2 LYS A 36 1.696 -12.830 9.556 1.00 62.51 H new ATOM 0 HG3 LYS A 36 0.433 -14.012 9.835 1.00 62.51 H new ATOM 0 HD2 LYS A 36 0.869 -15.160 7.825 1.00 63.21 H new ATOM 0 HD3 LYS A 36 1.648 -13.778 7.082 1.00 63.21 H new ATOM 0 HE2 LYS A 36 3.460 -15.175 7.602 1.00 13.24 H new ATOM 0 HE3 LYS A 36 3.458 -14.033 8.932 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 3.700 -16.216 9.810 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 2.141 -15.681 10.222 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 2.350 -16.793 8.955 1.00 11.12 H new ATOM 427 N VAL A 37 -2.982 -10.898 8.312 1.00 25.42 N ATOM 428 CA VAL A 37 -3.765 -9.833 7.697 1.00 74.43 C ATOM 429 C VAL A 37 -4.263 -8.843 8.743 1.00 55.41 C ATOM 430 O VAL A 37 -4.148 -7.630 8.569 1.00 34.14 O ATOM 431 CB VAL A 37 -4.972 -10.400 6.926 1.00 34.33 C ATOM 432 CG1 VAL A 37 -5.774 -9.276 6.288 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.512 -11.400 5.877 1.00 73.44 C ATOM 0 H VAL A 37 -3.427 -11.816 8.290 1.00 25.42 H new ATOM 0 HA VAL A 37 -3.106 -9.317 6.999 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.620 -10.921 7.631 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.623 -9.696 5.748 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -6.136 -8.601 7.064 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -5.139 -8.724 5.595 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.378 -11.790 5.342 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -3.842 -10.906 5.173 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -3.985 -12.221 6.363 1.00 73.44 H new ATOM 443 N PHE A 38 -4.817 -9.368 9.831 1.00 35.23 N ATOM 444 CA PHE A 38 -5.335 -8.529 10.906 1.00 24.31 C ATOM 445 C PHE A 38 -4.212 -8.097 11.846 1.00 41.43 C ATOM 446 O PHE A 38 -4.371 -7.162 12.632 1.00 64.14 O ATOM 447 CB PHE A 38 -6.411 -9.279 11.693 1.00 35.21 C ATOM 448 CG PHE A 38 -6.919 -8.521 12.886 1.00 2.41 C ATOM 449 CD1 PHE A 38 -6.330 -8.686 14.130 1.00 54.14 C ATOM 450 CD2 PHE A 38 -7.985 -7.644 12.765 1.00 23.13 C ATOM 451 CE1 PHE A 38 -6.795 -7.990 15.230 1.00 44.12 C ATOM 452 CE2 PHE A 38 -8.452 -6.945 13.861 1.00 32.11 C ATOM 453 CZ PHE A 38 -7.858 -7.119 15.095 1.00 3.24 C ATOM 0 H PHE A 38 -4.919 -10.370 9.992 1.00 35.23 H new ATOM 0 HA PHE A 38 -5.776 -7.638 10.458 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.247 -9.500 11.030 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -6.007 -10.235 12.025 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -5.498 -9.366 14.241 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -8.456 -7.505 11.803 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -6.328 -8.127 16.194 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -9.282 -6.262 13.753 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.224 -6.575 15.953 1.00 3.24 H new ATOM 463 N LYS A 39 -3.077 -8.782 11.758 1.00 74.23 N ATOM 464 CA LYS A 39 -1.927 -8.470 12.597 1.00 2.32 C ATOM 465 C LYS A 39 -1.584 -6.986 12.520 1.00 50.00 C ATOM 466 O LYS A 39 -1.198 -6.377 13.518 1.00 52.52 O ATOM 467 CB LYS A 39 -0.718 -9.306 12.172 1.00 1.04 C ATOM 468 CG LYS A 39 -0.563 -10.596 12.960 1.00 51.34 C ATOM 469 CD LYS A 39 0.898 -10.915 13.227 1.00 35.04 C ATOM 470 CE LYS A 39 1.658 -11.173 11.935 1.00 22.10 C ATOM 471 NZ LYS A 39 3.096 -11.464 12.187 1.00 62.01 N1+ ATOM 0 H LYS A 39 -2.929 -9.558 11.113 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.185 -8.712 13.628 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -0.807 -9.546 11.112 1.00 1.04 H new ATOM 0 HB3 LYS A 39 0.186 -8.708 12.289 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.097 -10.511 13.907 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -1.021 -11.417 12.409 1.00 51.34 H new ATOM 0 HD2 LYS A 39 1.360 -10.086 13.763 1.00 35.04 H new ATOM 0 HD3 LYS A 39 0.968 -11.790 13.873 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.204 -12.013 11.408 1.00 22.10 H new ATOM 0 HE3 LYS A 39 1.572 -10.304 11.283 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.580 -11.634 11.282 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 3.535 -10.653 12.667 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 3.179 -12.309 12.788 1.00 62.01 H new ATOM 485 N GLN A 40 -1.729 -6.410 11.331 1.00 32.35 N ATOM 486 CA GLN A 40 -1.436 -4.997 11.126 1.00 4.23 C ATOM 487 C GLN A 40 -2.603 -4.127 11.578 1.00 53.21 C ATOM 488 O GLN A 40 -2.421 -2.963 11.936 1.00 32.43 O ATOM 489 CB GLN A 40 -1.123 -4.728 9.653 1.00 54.41 C ATOM 490 CG GLN A 40 -1.016 -3.249 9.314 1.00 72.24 C ATOM 491 CD GLN A 40 -2.334 -2.658 8.856 1.00 34.41 C ATOM 492 OE1 GLN A 40 -2.795 -1.626 9.552 1.00 60.23 O flip ATOM 493 NE2 GLN A 40 -2.934 -3.125 7.887 1.00 3.43 N flip ATOM 0 H GLN A 40 -2.048 -6.900 10.495 1.00 32.35 H new ATOM 0 HA GLN A 40 -0.564 -4.742 11.728 1.00 4.23 H new ATOM 0 HB2 GLN A 40 -0.186 -5.221 9.393 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -1.901 -5.178 9.037 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -0.663 -2.704 10.190 1.00 72.24 H new ATOM 0 HG3 GLN A 40 -0.270 -3.113 8.531 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -2.544 -3.919 7.380 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -3.821 -2.717 7.592 1.00 3.43 H new ATOM 502 N TYR A 41 -3.803 -4.698 11.558 1.00 25.44 N ATOM 503 CA TYR A 41 -5.001 -3.973 11.964 1.00 72.32 C ATOM 504 C TYR A 41 -4.997 -3.713 13.467 1.00 14.54 C ATOM 505 O TYR A 41 -5.352 -2.624 13.920 1.00 1.03 O ATOM 506 CB TYR A 41 -6.253 -4.760 11.575 1.00 72.12 C ATOM 507 CG TYR A 41 -7.410 -3.885 11.148 1.00 71.14 C ATOM 508 CD1 TYR A 41 -7.253 -2.933 10.146 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.658 -4.008 11.744 1.00 34.44 C ATOM 510 CE1 TYR A 41 -8.306 -2.130 9.753 1.00 30.10 C ATOM 511 CE2 TYR A 41 -9.717 -3.210 11.356 1.00 72.32 C ATOM 512 CZ TYR A 41 -9.537 -2.273 10.360 1.00 60.12 C ATOM 513 OH TYR A 41 -10.589 -1.476 9.972 1.00 61.42 O ATOM 0 H TYR A 41 -3.971 -5.660 11.265 1.00 25.44 H new ATOM 0 HA TYR A 41 -5.007 -3.013 11.448 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -6.005 -5.442 10.762 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -6.564 -5.372 12.421 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -6.292 -2.820 9.667 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -8.803 -4.740 12.524 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -8.167 -1.394 8.975 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -10.681 -3.319 11.830 1.00 72.32 H new ATOM 0 HH TYR A 41 -11.384 -1.705 10.497 1.00 61.42 H new ATOM 523 N ALA A 42 -4.593 -4.719 14.235 1.00 31.04 N ATOM 524 CA ALA A 42 -4.540 -4.598 15.687 1.00 73.21 C ATOM 525 C ALA A 42 -3.454 -3.618 16.117 1.00 75.04 C ATOM 526 O ALA A 42 -3.633 -2.856 17.066 1.00 23.53 O ATOM 527 CB ALA A 42 -4.305 -5.962 16.320 1.00 0.44 C ATOM 0 H ALA A 42 -4.298 -5.627 13.876 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.499 -4.210 16.031 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.267 -5.858 17.404 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.119 -6.634 16.048 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -3.361 -6.372 15.962 1.00 0.44 H new ATOM 533 N ASN A 43 -2.327 -3.644 15.413 1.00 42.45 N ATOM 534 CA ASN A 43 -1.211 -2.757 15.723 1.00 74.54 C ATOM 535 C ASN A 43 -1.552 -1.312 15.374 1.00 3.41 C ATOM 536 O ASN A 43 -1.198 -0.386 16.105 1.00 30.41 O ATOM 537 CB ASN A 43 0.042 -3.197 14.963 1.00 54.45 C ATOM 538 CG ASN A 43 1.198 -2.232 15.149 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.414 -1.708 16.242 1.00 42.02 O ATOM 540 ND2 ASN A 43 1.947 -1.993 14.079 1.00 51.44 N ATOM 0 H ASN A 43 -2.162 -4.269 14.624 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.017 -2.816 16.794 1.00 74.54 H new ATOM 0 HB2 ASN A 43 0.341 -4.188 15.303 1.00 54.45 H new ATOM 0 HB3 ASN A 43 -0.191 -3.281 13.901 1.00 54.45 H new ATOM 0 HD21 ASN A 43 2.738 -1.353 14.143 1.00 51.44 H new ATOM 0 HD22 ASN A 43 1.731 -2.450 13.193 1.00 51.44 H new ATOM 547 N ASP A 44 -2.241 -1.126 14.254 1.00 5.30 N ATOM 548 CA ASP A 44 -2.630 0.207 13.808 1.00 32.04 C ATOM 549 C ASP A 44 -3.721 0.782 14.707 1.00 73.23 C ATOM 550 O ASP A 44 -3.769 1.987 14.946 1.00 40.51 O ATOM 551 CB ASP A 44 -3.116 0.162 12.359 1.00 34.12 C ATOM 552 CG ASP A 44 -3.903 1.399 11.973 1.00 41.22 C ATOM 553 OD1 ASP A 44 -5.017 1.249 11.431 1.00 52.11 O ATOM 554 OD2 ASP A 44 -3.403 2.517 12.215 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.542 -1.881 13.638 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.755 0.854 13.868 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -2.258 0.059 11.694 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -3.739 -0.721 12.215 1.00 34.12 H new ATOM 559 N ASN A 45 -4.596 -0.089 15.199 1.00 12.44 N ATOM 560 CA ASN A 45 -5.688 0.333 16.069 1.00 4.43 C ATOM 561 C ASN A 45 -5.208 0.482 17.509 1.00 2.54 C ATOM 562 O ASN A 45 -5.836 1.166 18.316 1.00 51.11 O ATOM 563 CB ASN A 45 -6.837 -0.674 16.003 1.00 32.43 C ATOM 564 CG ASN A 45 -7.795 -0.386 14.863 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.644 0.500 14.960 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.661 -1.135 13.775 1.00 1.22 N ATOM 0 H ASN A 45 -4.570 -1.091 15.010 1.00 12.44 H new ATOM 0 HA ASN A 45 -6.044 1.303 15.722 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.430 -1.678 15.886 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -7.384 -0.659 16.946 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -8.276 -0.987 12.975 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.943 -1.858 13.739 1.00 1.22 H new ATOM 573 N GLY A 46 -4.089 -0.164 17.825 1.00 12.14 N ATOM 574 CA GLY A 46 -3.544 -0.090 19.168 1.00 34.23 C ATOM 575 C GLY A 46 -3.796 -1.354 19.967 1.00 14.22 C ATOM 576 O GLY A 46 -3.159 -1.585 20.995 1.00 44.23 O ATOM 0 H GLY A 46 -3.551 -0.737 17.175 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -2.471 0.093 19.112 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -3.985 0.760 19.689 1.00 34.23 H new ATOM 580 N LEU A 47 -4.730 -2.173 19.496 1.00 61.12 N ATOM 581 CA LEU A 47 -5.067 -3.420 20.174 1.00 50.34 C ATOM 582 C LEU A 47 -3.940 -4.438 20.031 1.00 21.24 C ATOM 583 O LEU A 47 -3.500 -4.741 18.922 1.00 61.41 O ATOM 584 CB LEU A 47 -6.366 -3.996 19.607 1.00 63.31 C ATOM 585 CG LEU A 47 -7.190 -4.860 20.563 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.408 -6.099 20.971 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.598 -4.056 21.789 1.00 23.14 C ATOM 0 H LEU A 47 -5.267 -1.996 18.647 1.00 61.12 H new ATOM 0 HA LEU A 47 -5.205 -3.204 21.234 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -6.989 -3.169 19.268 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.122 -4.593 18.728 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.094 -5.181 20.046 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.010 -6.702 21.651 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.166 -6.685 20.084 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.487 -5.800 21.470 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.184 -4.686 22.459 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.706 -3.706 22.308 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -8.197 -3.200 21.480 1.00 23.14 H new ATOM 599 N ASP A 48 -3.480 -4.965 21.161 1.00 41.50 N ATOM 600 CA ASP A 48 -2.407 -5.952 21.163 1.00 71.25 C ATOM 601 C ASP A 48 -2.519 -6.875 22.372 1.00 33.24 C ATOM 602 O ASP A 48 -2.273 -6.463 23.505 1.00 23.12 O ATOM 603 CB ASP A 48 -1.045 -5.256 21.161 1.00 32.02 C ATOM 604 CG ASP A 48 0.064 -6.156 20.652 1.00 43.31 C ATOM 605 OD1 ASP A 48 0.301 -7.215 21.270 1.00 51.05 O ATOM 606 OD2 ASP A 48 0.695 -5.800 19.634 1.00 20.21 O1- ATOM 0 H ASP A 48 -3.834 -4.725 22.087 1.00 41.50 H new ATOM 0 HA ASP A 48 -2.500 -6.555 20.259 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -1.098 -4.362 20.539 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -0.807 -4.927 22.173 1.00 32.02 H new ATOM 611 N GLY A 49 -2.895 -8.126 22.123 1.00 72.11 N ATOM 612 CA GLY A 49 -3.035 -9.086 23.201 1.00 24.54 C ATOM 613 C GLY A 49 -2.398 -10.422 22.875 1.00 64.54 C ATOM 614 O GLY A 49 -1.334 -10.474 22.258 1.00 62.11 O ATOM 0 H GLY A 49 -3.105 -8.491 21.194 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -2.580 -8.681 24.105 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -4.093 -9.234 23.416 1.00 24.54 H new ATOM 618 N GLU A 50 -3.047 -11.505 23.291 1.00 52.02 N ATOM 619 CA GLU A 50 -2.535 -12.847 23.039 1.00 15.21 C ATOM 620 C GLU A 50 -3.336 -13.538 21.939 1.00 31.01 C ATOM 621 O GLU A 50 -4.532 -13.786 22.091 1.00 61.11 O ATOM 622 CB GLU A 50 -2.581 -13.682 24.320 1.00 44.30 C ATOM 623 CG GLU A 50 -1.882 -15.025 24.197 1.00 60.44 C ATOM 624 CD GLU A 50 -1.293 -15.501 25.510 1.00 1.31 C ATOM 625 OE1 GLU A 50 -0.499 -14.746 26.110 1.00 3.43 O ATOM 626 OE2 GLU A 50 -1.626 -16.625 25.938 1.00 43.11 O1- ATOM 0 H GLU A 50 -3.928 -11.479 23.804 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.500 -12.758 22.708 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -2.121 -13.115 25.130 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -3.622 -13.848 24.598 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -2.592 -15.767 23.832 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -1.088 -14.950 23.454 1.00 60.44 H new ATOM 633 N TRP A 51 -2.667 -13.845 20.833 1.00 22.25 N ATOM 634 CA TRP A 51 -3.316 -14.507 19.707 1.00 3.53 C ATOM 635 C TRP A 51 -3.571 -15.979 20.015 1.00 52.30 C ATOM 636 O TRP A 51 -2.725 -16.658 20.597 1.00 43.35 O ATOM 637 CB TRP A 51 -2.456 -14.377 18.449 1.00 70.20 C ATOM 638 CG TRP A 51 -2.073 -12.963 18.134 1.00 11.21 C ATOM 639 CD1 TRP A 51 -0.894 -12.346 18.439 1.00 21.04 C ATOM 640 CD2 TRP A 51 -2.874 -11.989 17.455 1.00 24.13 C ATOM 641 NE1 TRP A 51 -0.912 -11.048 17.990 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.116 -10.804 17.383 1.00 72.44 C ATOM 643 CE3 TRP A 51 -4.156 -12.004 16.900 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -2.600 -9.648 16.778 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.635 -10.855 16.300 1.00 73.12 C ATOM 646 CH2 TRP A 51 -3.858 -9.690 16.242 1.00 32.25 C ATOM 0 H TRP A 51 -1.677 -13.646 20.692 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.276 -14.020 19.534 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.551 -14.972 18.573 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -2.999 -14.796 17.602 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.068 -12.810 18.957 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.152 -10.375 18.092 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.762 -12.897 16.939 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.003 -8.749 16.733 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -5.625 -10.855 15.868 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.260 -8.808 15.765 1.00 32.25 H new ATOM 657 N THR A 52 -4.744 -16.466 19.620 1.00 25.31 N ATOM 658 CA THR A 52 -5.110 -17.857 19.854 1.00 32.12 C ATOM 659 C THR A 52 -5.344 -18.592 18.540 1.00 23.50 C ATOM 660 O THR A 52 -5.852 -18.018 17.577 1.00 42.31 O ATOM 661 CB THR A 52 -6.379 -17.965 20.723 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.467 -17.285 20.087 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.141 -17.373 22.104 1.00 51.40 C ATOM 0 H THR A 52 -5.456 -15.918 19.137 1.00 25.31 H new ATOM 0 HA THR A 52 -4.276 -18.319 20.382 1.00 32.12 H new ATOM 0 HB THR A 52 -6.627 -19.020 20.836 1.00 43.23 H new ATOM 0 HG1 THR A 52 -8.301 -17.772 20.256 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.050 -17.461 22.699 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.332 -17.912 22.596 1.00 51.40 H new ATOM 0 HG23 THR A 52 -5.870 -16.322 22.007 1.00 51.40 H new ATOM 671 N TYR A 53 -4.971 -19.867 18.506 1.00 31.12 N ATOM 672 CA TYR A 53 -5.139 -20.681 17.309 1.00 61.23 C ATOM 673 C TYR A 53 -5.844 -21.994 17.637 1.00 61.54 C ATOM 674 O TYR A 53 -5.540 -22.641 18.639 1.00 61.35 O ATOM 675 CB TYR A 53 -3.780 -20.966 16.666 1.00 72.30 C ATOM 676 CG TYR A 53 -2.893 -19.746 16.561 1.00 22.11 C ATOM 677 CD1 TYR A 53 -1.552 -19.807 16.921 1.00 3.50 C ATOM 678 CD2 TYR A 53 -3.395 -18.535 16.103 1.00 13.20 C ATOM 679 CE1 TYR A 53 -0.737 -18.695 16.827 1.00 0.53 C ATOM 680 CE2 TYR A 53 -2.587 -17.418 16.005 1.00 32.52 C ATOM 681 CZ TYR A 53 -1.259 -17.503 16.369 1.00 34.41 C ATOM 682 OH TYR A 53 -0.452 -16.392 16.274 1.00 61.53 O ATOM 0 H TYR A 53 -4.550 -20.359 19.294 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.757 -20.124 16.605 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.265 -21.730 17.248 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -3.938 -21.377 15.669 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -1.140 -20.739 17.280 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -4.434 -18.465 15.819 1.00 13.20 H new ATOM 0 HE1 TYR A 53 0.303 -18.759 17.111 1.00 0.53 H new ATOM 0 HE2 TYR A 53 -2.993 -16.484 15.646 1.00 32.52 H new ATOM 0 HH TYR A 53 -0.990 -15.584 16.408 1.00 61.53 H new ATOM 692 N ASP A 54 -6.787 -22.380 16.784 1.00 22.23 N ATOM 693 CA ASP A 54 -7.535 -23.617 16.980 1.00 11.23 C ATOM 694 C ASP A 54 -7.838 -24.286 15.644 1.00 75.11 C ATOM 695 O ASP A 54 -8.530 -23.718 14.797 1.00 25.21 O ATOM 696 CB ASP A 54 -8.837 -23.336 17.732 1.00 12.50 C ATOM 697 CG ASP A 54 -8.601 -22.989 19.189 1.00 24.30 C ATOM 698 OD1 ASP A 54 -8.162 -21.853 19.466 1.00 51.42 O ATOM 699 OD2 ASP A 54 -8.856 -23.854 20.053 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.051 -21.855 15.951 1.00 22.23 H new ATOM 0 HA ASP A 54 -6.921 -24.295 17.573 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -9.363 -22.514 17.247 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.485 -24.210 17.670 1.00 12.50 H new ATOM 704 N ASP A 55 -7.318 -25.494 15.461 1.00 61.14 N ATOM 705 CA ASP A 55 -7.533 -26.241 14.227 1.00 15.41 C ATOM 706 C ASP A 55 -8.867 -26.980 14.265 1.00 54.22 C ATOM 707 O ASP A 55 -9.534 -27.129 13.242 1.00 53.13 O ATOM 708 CB ASP A 55 -6.392 -27.234 14.001 1.00 72.40 C ATOM 709 CG ASP A 55 -6.224 -27.600 12.540 1.00 40.24 C ATOM 710 OD1 ASP A 55 -5.192 -27.220 11.948 1.00 60.04 O ATOM 711 OD2 ASP A 55 -7.124 -28.266 11.987 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.744 -25.978 16.152 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.555 -25.531 13.400 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.462 -26.805 14.374 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.581 -28.138 14.580 1.00 72.40 H new ATOM 716 N ALA A 56 -9.249 -27.441 15.452 1.00 41.02 N ATOM 717 CA ALA A 56 -10.502 -28.164 15.623 1.00 35.42 C ATOM 718 C ALA A 56 -11.688 -27.322 15.164 1.00 70.40 C ATOM 719 O ALA A 56 -12.620 -27.830 14.538 1.00 45.11 O ATOM 720 CB ALA A 56 -10.679 -28.579 17.077 1.00 42.53 C ATOM 0 H ALA A 56 -8.708 -27.326 16.309 1.00 41.02 H new ATOM 0 HA ALA A 56 -10.463 -29.060 15.003 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.620 -29.118 17.190 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.853 -29.225 17.374 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.692 -27.692 17.710 1.00 42.53 H new ATOM 726 N THR A 57 -11.650 -26.031 15.479 1.00 30.04 N ATOM 727 CA THR A 57 -12.722 -25.120 15.101 1.00 23.02 C ATOM 728 C THR A 57 -12.315 -24.254 13.914 1.00 43.21 C ATOM 729 O THR A 57 -13.163 -23.693 13.222 1.00 51.43 O ATOM 730 CB THR A 57 -13.123 -24.205 16.275 1.00 64.35 C ATOM 731 OG1 THR A 57 -14.088 -23.244 15.838 1.00 15.34 O ATOM 732 CG2 THR A 57 -11.907 -23.489 16.842 1.00 2.22 C ATOM 0 H THR A 57 -10.887 -25.593 15.996 1.00 30.04 H new ATOM 0 HA THR A 57 -13.576 -25.737 14.822 1.00 23.02 H new ATOM 0 HB THR A 57 -13.558 -24.825 17.059 1.00 64.35 H new ATOM 0 HG1 THR A 57 -13.630 -22.494 15.405 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.214 -22.849 17.669 1.00 2.22 H new ATOM 0 HG22 THR A 57 -11.186 -24.224 17.200 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.448 -22.880 16.063 1.00 2.22 H new ATOM 740 N LYS A 58 -11.010 -24.152 13.683 1.00 5.52 N ATOM 741 CA LYS A 58 -10.489 -23.356 12.579 1.00 43.24 C ATOM 742 C LYS A 58 -10.902 -21.894 12.717 1.00 1.52 C ATOM 743 O LYS A 58 -11.386 -21.281 11.766 1.00 61.54 O ATOM 744 CB LYS A 58 -10.986 -23.912 11.242 1.00 22.53 C ATOM 745 CG LYS A 58 -10.616 -25.368 11.014 1.00 4.02 C ATOM 746 CD LYS A 58 -11.706 -26.305 11.507 1.00 42.13 C ATOM 747 CE LYS A 58 -11.466 -27.733 11.041 1.00 42.34 C ATOM 748 NZ LYS A 58 -12.304 -28.709 11.790 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.294 -24.611 14.246 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.401 -23.412 12.608 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -12.070 -23.810 11.196 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.574 -23.310 10.432 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -10.442 -25.538 9.951 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -9.682 -25.592 11.530 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -11.745 -26.278 12.596 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -12.675 -25.961 11.145 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -11.685 -27.809 9.976 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -10.413 -27.985 11.169 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -11.855 -29.647 11.760 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -12.396 -28.401 12.779 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -13.247 -28.762 11.355 1.00 70.32 H new ATOM 762 N THR A 59 -10.706 -21.340 13.909 1.00 13.45 N ATOM 763 CA THR A 59 -11.059 -19.950 14.173 1.00 21.01 C ATOM 764 C THR A 59 -9.959 -19.243 14.958 1.00 11.23 C ATOM 765 O THR A 59 -9.244 -19.867 15.742 1.00 63.41 O ATOM 766 CB THR A 59 -12.381 -19.844 14.955 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.302 -20.840 14.498 1.00 72.43 O ATOM 768 CG2 THR A 59 -12.999 -18.463 14.791 1.00 64.22 C ATOM 0 H THR A 59 -10.305 -21.832 14.707 1.00 13.45 H new ATOM 0 HA THR A 59 -11.180 -19.466 13.204 1.00 21.01 H new ATOM 0 HB THR A 59 -12.165 -20.005 16.011 1.00 70.22 H new ATOM 0 HG1 THR A 59 -14.166 -20.716 14.944 1.00 72.43 H new ATOM 0 HG21 THR A 59 -13.932 -18.413 15.353 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.308 -17.708 15.167 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.200 -18.277 13.736 1.00 64.22 H new ATOM 776 N PHE A 60 -9.831 -17.938 14.745 1.00 40.21 N ATOM 777 CA PHE A 60 -8.818 -17.146 15.433 1.00 72.32 C ATOM 778 C PHE A 60 -9.465 -16.151 16.392 1.00 20.51 C ATOM 779 O PHE A 60 -10.572 -15.669 16.153 1.00 43.12 O ATOM 780 CB PHE A 60 -7.947 -16.401 14.419 1.00 21.54 C ATOM 781 CG PHE A 60 -6.936 -17.279 13.738 1.00 54.41 C ATOM 782 CD1 PHE A 60 -7.342 -18.355 12.966 1.00 24.42 C ATOM 783 CD2 PHE A 60 -5.580 -17.026 13.869 1.00 32.55 C ATOM 784 CE1 PHE A 60 -6.415 -19.165 12.337 1.00 25.12 C ATOM 785 CE2 PHE A 60 -4.648 -17.832 13.243 1.00 70.10 C ATOM 786 CZ PHE A 60 -5.065 -18.903 12.478 1.00 54.13 C ATOM 0 H PHE A 60 -10.416 -17.406 14.101 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.191 -17.826 16.010 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.589 -15.947 13.664 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.427 -15.588 14.926 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -8.396 -18.564 12.854 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -5.248 -16.190 14.467 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -6.745 -20.000 11.737 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -3.594 -17.624 13.352 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.338 -19.535 11.990 1.00 54.13 H new ATOM 796 N THR A 61 -8.765 -15.851 17.482 1.00 13.13 N ATOM 797 CA THR A 61 -9.271 -14.916 18.480 1.00 24.22 C ATOM 798 C THR A 61 -8.139 -14.094 19.087 1.00 31.40 C ATOM 799 O THR A 61 -6.963 -14.415 18.910 1.00 13.31 O ATOM 800 CB THR A 61 -10.019 -15.650 19.609 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.615 -16.849 19.103 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.094 -14.759 20.213 1.00 33.02 C ATOM 0 H THR A 61 -7.847 -16.241 17.696 1.00 13.13 H new ATOM 0 HA THR A 61 -9.965 -14.251 17.967 1.00 24.22 H new ATOM 0 HB THR A 61 -9.299 -15.904 20.387 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.087 -17.310 19.827 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.609 -15.298 21.008 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.633 -13.860 20.623 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.811 -14.479 19.441 1.00 33.02 H new ATOM 810 N ILE A 62 -8.501 -13.036 19.802 1.00 1.52 N ATOM 811 CA ILE A 62 -7.514 -12.169 20.437 1.00 70.34 C ATOM 812 C ILE A 62 -8.025 -11.642 21.774 1.00 43.52 C ATOM 813 O ILE A 62 -9.115 -11.076 21.855 1.00 0.25 O ATOM 814 CB ILE A 62 -7.149 -10.977 19.533 1.00 1.43 C ATOM 815 CG1 ILE A 62 -6.109 -10.089 20.220 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.393 -10.173 19.186 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.529 -9.025 19.313 1.00 54.41 C ATOM 0 H ILE A 62 -9.470 -12.757 19.957 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.623 -12.774 20.605 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.719 -11.360 18.608 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.568 -9.608 21.084 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.300 -10.715 20.596 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -8.118 -9.334 18.547 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -9.104 -10.811 18.661 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.850 -9.797 20.101 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.799 -8.433 19.866 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -5.041 -9.499 18.462 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -6.328 -8.375 18.957 1.00 54.41 H new ATOM 829 N THR A 63 -7.227 -11.829 22.821 1.00 50.32 N ATOM 830 CA THR A 63 -7.596 -11.372 24.154 1.00 71.11 C ATOM 831 C THR A 63 -6.624 -10.313 24.662 1.00 75.02 C ATOM 832 O THR A 63 -5.421 -10.556 24.754 1.00 71.14 O ATOM 833 CB THR A 63 -7.635 -12.540 25.157 1.00 34.12 C ATOM 834 OG1 THR A 63 -6.520 -13.410 24.940 1.00 3.13 O ATOM 835 CG2 THR A 63 -8.931 -13.326 25.023 1.00 12.23 C ATOM 0 H THR A 63 -6.321 -12.294 22.771 1.00 50.32 H new ATOM 0 HA THR A 63 -8.592 -10.937 24.074 1.00 71.11 H new ATOM 0 HB THR A 63 -7.582 -12.126 26.164 1.00 34.12 H new ATOM 0 HG1 THR A 63 -5.707 -12.876 24.822 1.00 3.13 H new ATOM 0 HG21 THR A 63 -8.935 -14.146 25.741 1.00 12.23 H new ATOM 0 HG22 THR A 63 -9.778 -12.668 25.218 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.010 -13.728 24.013 1.00 12.23 H new ATOM 843 N GLU A 64 -7.154 -9.139 24.990 1.00 0.03 N ATOM 844 CA GLU A 64 -6.331 -8.043 25.489 1.00 64.34 C ATOM 845 C GLU A 64 -6.518 -7.862 26.993 1.00 63.24 C ATOM 846 O GLU A 64 -7.631 -7.967 27.506 1.00 41.45 O ATOM 847 CB GLU A 64 -6.677 -6.743 24.760 1.00 40.12 C ATOM 848 CG GLU A 64 -5.560 -5.713 24.787 1.00 63.30 C ATOM 849 CD GLU A 64 -5.222 -5.256 26.192 1.00 22.21 C ATOM 850 OE1 GLU A 64 -5.951 -4.395 26.727 1.00 64.13 O ATOM 851 OE2 GLU A 64 -4.227 -5.758 26.756 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.148 -8.922 24.919 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.287 -8.291 25.298 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -6.923 -6.972 23.723 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.570 -6.310 25.211 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -4.669 -6.136 24.323 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -5.852 -4.850 24.189 1.00 63.30 H new TER 858 GLU A 64