USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=19 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 57 THR OG1 : rot -83:sc= 0.266 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0.255 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.384 (180deg=-1.57!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -145:sc= 0.486 (180deg=-0.02) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -15:sc= 0.858 USER MOD Single : A 33 THR OG1 : rot -130:sc=-0.00269 USER MOD Single : A 36 LYS NZ :NH3+ 157:sc= -0.134 (180deg=-0.675) USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= -0.0573 (180deg=-0.464) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN :FLIP amide:sc= -0.178 F(o=-1,f=-0.18) USER MOD Single : A 45 ASN : amide:sc= -3.59! C(o=-3.6!,f=-5.3!) USER MOD Single : A 52 THR OG1 : rot -150:sc= -0.624 USER MOD Single : A 53 TYR OH : rot -152:sc= 0.926 USER MOD Single : A 58 LYS NZ :NH3+ -130:sc= 1.14 (180deg=-0.0772) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.244 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -8.962 -20.142 1.805 1.00 25.22 N ATOM 2 CA MET A 9 -9.811 -20.606 2.897 1.00 55.22 C ATOM 3 C MET A 9 -10.312 -19.432 3.732 1.00 2.22 C ATOM 4 O MET A 9 -9.527 -18.603 4.193 1.00 44.42 O ATOM 5 CB MET A 9 -9.045 -21.588 3.784 1.00 70.33 C ATOM 6 CG MET A 9 -9.941 -22.412 4.695 1.00 65.01 C ATOM 7 SD MET A 9 -10.775 -23.751 3.823 1.00 62.51 S ATOM 8 CE MET A 9 -9.520 -25.027 3.884 1.00 44.12 C ATOM 0 HA MET A 9 -10.672 -21.115 2.464 1.00 55.22 H new ATOM 0 HB2 MET A 9 -8.467 -22.261 3.151 1.00 70.33 H new ATOM 0 HB3 MET A 9 -8.332 -21.033 4.394 1.00 70.33 H new ATOM 0 HG2 MET A 9 -9.343 -22.829 5.506 1.00 65.01 H new ATOM 0 HG3 MET A 9 -10.687 -21.761 5.151 1.00 65.01 H new ATOM 0 HE1 MET A 9 -9.887 -25.923 3.384 1.00 44.12 H new ATOM 0 HE2 MET A 9 -8.619 -24.675 3.382 1.00 44.12 H new ATOM 0 HE3 MET A 9 -9.289 -25.261 4.923 1.00 44.12 H new ATOM 18 N THR A 10 -11.626 -19.366 3.924 1.00 45.20 N ATOM 19 CA THR A 10 -12.232 -18.293 4.702 1.00 61.31 C ATOM 20 C THR A 10 -12.057 -18.533 6.197 1.00 34.02 C ATOM 21 O THR A 10 -12.375 -19.608 6.705 1.00 71.22 O ATOM 22 CB THR A 10 -13.733 -18.150 4.389 1.00 42.22 C ATOM 23 OG1 THR A 10 -13.926 -17.997 2.978 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.327 -16.955 5.120 1.00 3.24 C ATOM 0 H THR A 10 -12.291 -20.044 3.551 1.00 45.20 H new ATOM 0 HA THR A 10 -11.721 -17.372 4.422 1.00 61.31 H new ATOM 0 HB THR A 10 -14.241 -19.053 4.729 1.00 42.22 H new ATOM 0 HG1 THR A 10 -14.883 -17.908 2.786 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.388 -16.874 4.883 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.204 -17.088 6.195 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.815 -16.045 4.806 1.00 3.24 H new ATOM 32 N PHE A 11 -11.552 -17.524 6.898 1.00 45.22 N ATOM 33 CA PHE A 11 -11.335 -17.625 8.337 1.00 71.20 C ATOM 34 C PHE A 11 -12.144 -16.568 9.085 1.00 71.13 C ATOM 35 O PHE A 11 -12.719 -15.665 8.478 1.00 43.45 O ATOM 36 CB PHE A 11 -9.848 -17.469 8.663 1.00 21.33 C ATOM 37 CG PHE A 11 -9.103 -18.773 8.703 1.00 74.31 C ATOM 38 CD1 PHE A 11 -8.144 -19.068 7.747 1.00 70.32 C ATOM 39 CD2 PHE A 11 -9.363 -19.704 9.695 1.00 43.32 C ATOM 40 CE1 PHE A 11 -7.457 -20.266 7.781 1.00 3.44 C ATOM 41 CE2 PHE A 11 -8.679 -20.904 9.735 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.726 -21.186 8.776 1.00 4.11 C ATOM 0 H PHE A 11 -11.285 -16.627 6.493 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.670 -18.611 8.661 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.387 -16.819 7.919 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.746 -16.972 9.628 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -7.931 -18.353 6.966 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -10.109 -19.490 10.446 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -6.711 -20.483 7.031 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -8.889 -21.620 10.515 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.192 -22.124 8.804 1.00 4.11 H new ATOM 52 N LYS A 12 -12.185 -16.690 10.408 1.00 2.21 N ATOM 53 CA LYS A 12 -12.921 -15.747 11.241 1.00 21.43 C ATOM 54 C LYS A 12 -12.115 -15.369 12.478 1.00 33.24 C ATOM 55 O LYS A 12 -11.804 -16.219 13.313 1.00 44.41 O ATOM 56 CB LYS A 12 -14.266 -16.348 11.659 1.00 14.14 C ATOM 57 CG LYS A 12 -15.295 -15.309 12.070 1.00 54.40 C ATOM 58 CD LYS A 12 -16.518 -15.954 12.700 1.00 33.22 C ATOM 59 CE LYS A 12 -17.662 -14.961 12.838 1.00 11.53 C ATOM 60 NZ LYS A 12 -18.980 -15.646 12.947 1.00 71.25 N1+ ATOM 0 H LYS A 12 -11.717 -17.433 10.926 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.098 -14.845 10.656 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.665 -16.935 10.832 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.105 -17.036 12.489 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -14.846 -14.611 12.777 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -15.597 -14.730 11.197 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -16.840 -16.799 12.091 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.257 -16.349 13.682 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -17.501 -14.341 13.720 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -17.670 -14.293 11.976 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.734 -14.936 13.039 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -19.146 -16.218 12.094 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -18.982 -16.264 13.784 1.00 71.25 H new ATOM 74 N LEU A 13 -11.780 -14.088 12.591 1.00 15.12 N ATOM 75 CA LEU A 13 -11.010 -13.595 13.728 1.00 30.32 C ATOM 76 C LEU A 13 -11.840 -12.636 14.574 1.00 54.04 C ATOM 77 O LEU A 13 -12.190 -11.543 14.127 1.00 14.41 O ATOM 78 CB LEU A 13 -9.737 -12.897 13.244 1.00 23.33 C ATOM 79 CG LEU A 13 -8.584 -12.834 14.245 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.253 -12.722 13.519 1.00 2.24 C ATOM 81 CD2 LEU A 13 -8.771 -11.665 15.202 1.00 33.20 C ATOM 0 H LEU A 13 -12.030 -13.372 11.909 1.00 15.12 H new ATOM 0 HA LEU A 13 -10.735 -14.450 14.346 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.386 -13.407 12.347 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -9.994 -11.879 12.952 1.00 23.33 H new ATOM 0 HG LEU A 13 -8.582 -13.756 14.826 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.444 -12.678 14.248 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.115 -13.591 12.875 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.244 -11.816 12.913 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -7.941 -11.636 15.907 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -8.800 -10.733 14.637 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -9.707 -11.788 15.748 1.00 33.20 H new ATOM 93 N ILE A 14 -12.151 -13.052 15.797 1.00 42.13 N ATOM 94 CA ILE A 14 -12.937 -12.227 16.706 1.00 22.53 C ATOM 95 C ILE A 14 -12.070 -11.166 17.376 1.00 20.35 C ATOM 96 O ILE A 14 -10.895 -11.400 17.661 1.00 31.15 O ATOM 97 CB ILE A 14 -13.618 -13.080 17.794 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.459 -14.185 17.153 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.479 -12.204 18.692 1.00 12.25 C ATOM 100 CD1 ILE A 14 -15.552 -13.666 16.246 1.00 23.21 C ATOM 0 H ILE A 14 -11.871 -13.955 16.181 1.00 42.13 H new ATOM 0 HA ILE A 14 -13.704 -11.739 16.105 1.00 22.53 H new ATOM 0 HB ILE A 14 -12.846 -13.546 18.407 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -13.805 -14.842 16.580 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -14.909 -14.790 17.940 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -14.953 -12.821 19.455 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -13.855 -11.450 19.171 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.247 -11.713 18.094 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -16.107 -14.506 15.827 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.230 -13.033 16.818 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.109 -13.085 15.437 1.00 23.21 H new ATOM 112 N ILE A 15 -12.658 -10.001 17.626 1.00 72.01 N ATOM 113 CA ILE A 15 -11.940 -8.906 18.265 1.00 44.34 C ATOM 114 C ILE A 15 -12.447 -8.669 19.684 1.00 3.12 C ATOM 115 O ILE A 15 -13.542 -8.143 19.884 1.00 5.14 O ATOM 116 CB ILE A 15 -12.074 -7.599 17.461 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.697 -7.835 15.997 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.204 -6.511 18.069 1.00 55.42 C ATOM 119 CD1 ILE A 15 -11.941 -6.635 15.109 1.00 34.54 C ATOM 0 H ILE A 15 -13.629 -9.791 17.396 1.00 72.01 H new ATOM 0 HA ILE A 15 -10.890 -9.196 18.300 1.00 44.34 H new ATOM 0 HB ILE A 15 -13.112 -7.270 17.501 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.644 -8.110 15.941 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -12.268 -8.681 15.615 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.310 -5.594 17.489 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -11.516 -6.328 19.097 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.162 -6.829 18.057 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.651 -6.875 14.086 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -12.999 -6.372 15.135 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -11.349 -5.792 15.466 1.00 34.54 H new ATOM 131 N ASN A 16 -11.643 -9.061 20.666 1.00 60.12 N ATOM 132 CA ASN A 16 -12.009 -8.892 22.069 1.00 11.04 C ATOM 133 C ASN A 16 -10.932 -8.117 22.822 1.00 13.01 C ATOM 134 O ASN A 16 -9.976 -8.700 23.332 1.00 61.40 O ATOM 135 CB ASN A 16 -12.229 -10.255 22.728 1.00 25.41 C ATOM 136 CG ASN A 16 -13.252 -10.196 23.845 1.00 12.13 C ATOM 137 OD1 ASN A 16 -13.167 -9.354 24.739 1.00 15.52 O ATOM 138 ND2 ASN A 16 -14.230 -11.095 23.800 1.00 71.04 N ATOM 0 H ASN A 16 -10.733 -9.498 20.517 1.00 60.12 H new ATOM 0 HA ASN A 16 -12.937 -8.322 22.111 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -12.558 -10.971 21.975 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -11.282 -10.621 23.125 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -14.948 -11.104 24.525 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -14.263 -11.775 23.041 1.00 71.04 H new ATOM 145 N GLY A 17 -11.096 -6.799 22.888 1.00 21.43 N ATOM 146 CA GLY A 17 -10.130 -5.965 23.582 1.00 34.54 C ATOM 147 C GLY A 17 -10.738 -4.673 24.088 1.00 24.01 C ATOM 148 O GLY A 17 -11.959 -4.552 24.199 1.00 42.44 O ATOM 0 H GLY A 17 -11.879 -6.294 22.474 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.713 -6.520 24.422 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.303 -5.735 22.910 1.00 34.54 H new ATOM 152 N LYS A 18 -9.886 -3.701 24.397 1.00 71.13 N ATOM 153 CA LYS A 18 -10.345 -2.410 24.894 1.00 52.20 C ATOM 154 C LYS A 18 -10.462 -1.400 23.757 1.00 55.11 C ATOM 155 O LYS A 18 -11.528 -0.823 23.533 1.00 12.41 O ATOM 156 CB LYS A 18 -9.386 -1.881 25.963 1.00 24.34 C ATOM 157 CG LYS A 18 -9.190 -2.835 27.129 1.00 63.53 C ATOM 158 CD LYS A 18 -10.384 -2.821 28.068 1.00 1.43 C ATOM 159 CE LYS A 18 -10.235 -1.753 29.141 1.00 70.43 C ATOM 160 NZ LYS A 18 -10.636 -0.408 28.645 1.00 22.11 N1+ ATOM 0 H LYS A 18 -8.873 -3.784 24.312 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.331 -2.549 25.336 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.419 -1.678 25.503 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -9.764 -0.931 26.341 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -9.035 -3.846 26.751 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -8.290 -2.559 27.679 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -11.295 -2.641 27.497 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.490 -3.799 28.538 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -10.845 -2.018 30.004 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -9.200 -1.721 29.480 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -11.008 0.157 29.435 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -9.809 0.072 28.236 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -11.371 -0.512 27.917 1.00 22.11 H new ATOM 174 N THR A 19 -9.363 -1.191 23.040 1.00 41.51 N ATOM 175 CA THR A 19 -9.342 -0.251 21.927 1.00 51.42 C ATOM 176 C THR A 19 -10.214 -0.743 20.776 1.00 1.04 C ATOM 177 O THR A 19 -10.955 0.032 20.170 1.00 53.32 O ATOM 178 CB THR A 19 -7.911 -0.023 21.410 1.00 42.42 C ATOM 179 OG1 THR A 19 -7.007 0.116 22.512 1.00 61.23 O ATOM 180 CG2 THR A 19 -7.843 1.218 20.532 1.00 4.23 C ATOM 0 H THR A 19 -8.474 -1.661 23.211 1.00 41.51 H new ATOM 0 HA THR A 19 -9.738 0.692 22.303 1.00 51.42 H new ATOM 0 HB THR A 19 -7.623 -0.888 20.812 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.098 0.259 22.174 1.00 61.23 H new ATOM 0 HG21 THR A 19 -6.821 1.358 20.179 1.00 4.23 H new ATOM 0 HG22 THR A 19 -8.509 1.096 19.678 1.00 4.23 H new ATOM 0 HG23 THR A 19 -8.150 2.090 21.110 1.00 4.23 H new ATOM 188 N LEU A 20 -10.121 -2.035 20.480 1.00 34.22 N ATOM 189 CA LEU A 20 -10.902 -2.631 19.403 1.00 63.10 C ATOM 190 C LEU A 20 -11.881 -3.667 19.947 1.00 35.53 C ATOM 191 O LEU A 20 -11.537 -4.461 20.822 1.00 70.32 O ATOM 192 CB LEU A 20 -9.975 -3.281 18.374 1.00 12.42 C ATOM 193 CG LEU A 20 -9.319 -2.334 17.368 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.394 -3.102 16.437 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.378 -1.584 16.574 1.00 43.51 C ATOM 0 H LEU A 20 -9.512 -2.690 20.971 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.473 -1.838 18.920 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -9.188 -3.813 18.909 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.545 -4.028 17.821 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.723 -1.606 17.918 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -7.936 -2.412 15.728 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -7.615 -3.592 17.021 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -8.967 -3.853 15.893 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -9.894 -0.915 15.863 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -11.001 -2.297 16.034 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -10.999 -1.002 17.255 1.00 43.51 H new ATOM 207 N LYS A 21 -13.101 -3.653 19.422 1.00 21.43 N ATOM 208 CA LYS A 21 -14.131 -4.592 19.853 1.00 21.33 C ATOM 209 C LYS A 21 -15.048 -4.962 18.692 1.00 60.43 C ATOM 210 O LYS A 21 -15.410 -4.113 17.879 1.00 63.44 O ATOM 211 CB LYS A 21 -14.953 -3.991 20.995 1.00 55.53 C ATOM 212 CG LYS A 21 -14.107 -3.352 22.083 1.00 4.33 C ATOM 213 CD LYS A 21 -14.970 -2.684 23.139 1.00 61.32 C ATOM 214 CE LYS A 21 -14.247 -2.594 24.474 1.00 60.53 C ATOM 215 NZ LYS A 21 -14.492 -3.797 25.318 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.401 -3.002 18.697 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.638 -5.497 20.207 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.632 -3.242 20.588 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -15.570 -4.773 21.438 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -13.480 -4.111 22.551 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -13.438 -2.615 21.639 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -15.246 -1.684 22.805 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -15.896 -3.246 23.263 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -13.177 -2.483 24.301 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -14.578 -1.703 25.007 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -14.535 -3.516 26.318 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -15.394 -4.236 25.043 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -13.719 -4.479 25.183 1.00 75.34 H new ATOM 229 N GLY A 22 -15.421 -6.236 18.622 1.00 22.24 N ATOM 230 CA GLY A 22 -16.295 -6.697 17.558 1.00 13.53 C ATOM 231 C GLY A 22 -15.853 -8.026 16.979 1.00 12.33 C ATOM 232 O GLY A 22 -15.457 -8.928 17.715 1.00 22.45 O ATOM 0 H GLY A 22 -15.134 -6.958 19.283 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.311 -6.791 17.942 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.322 -5.950 16.765 1.00 13.53 H new ATOM 236 N GLU A 23 -15.923 -8.147 15.657 1.00 55.04 N ATOM 237 CA GLU A 23 -15.530 -9.378 14.981 1.00 22.00 C ATOM 238 C GLU A 23 -15.483 -9.178 13.469 1.00 41.13 C ATOM 239 O GLU A 23 -16.116 -8.267 12.932 1.00 33.05 O ATOM 240 CB GLU A 23 -16.501 -10.509 15.327 1.00 73.21 C ATOM 241 CG GLU A 23 -17.929 -10.241 14.885 1.00 40.15 C ATOM 242 CD GLU A 23 -18.184 -10.661 13.451 1.00 51.12 C ATOM 243 OE1 GLU A 23 -17.881 -11.824 13.110 1.00 23.04 O ATOM 244 OE2 GLU A 23 -18.687 -9.828 12.668 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.248 -7.408 15.033 1.00 55.04 H new ATOM 0 HA GLU A 23 -14.532 -9.648 15.325 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.152 -11.431 14.862 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -16.488 -10.671 16.405 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.615 -10.774 15.543 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.145 -9.178 14.992 1.00 40.15 H new ATOM 251 N THR A 24 -14.729 -10.034 12.788 1.00 60.32 N ATOM 252 CA THR A 24 -14.597 -9.950 11.338 1.00 25.32 C ATOM 253 C THR A 24 -13.992 -11.228 10.767 1.00 65.41 C ATOM 254 O THR A 24 -13.544 -12.102 11.510 1.00 73.40 O ATOM 255 CB THR A 24 -13.723 -8.752 10.922 1.00 52.33 C ATOM 256 OG1 THR A 24 -13.760 -8.591 9.499 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.286 -8.945 11.379 1.00 52.42 C ATOM 0 H THR A 24 -14.200 -10.794 13.216 1.00 60.32 H new ATOM 0 HA THR A 24 -15.601 -9.815 10.936 1.00 25.32 H new ATOM 0 HB THR A 24 -14.121 -7.857 11.400 1.00 52.33 H new ATOM 0 HG1 THR A 24 -13.204 -7.826 9.242 1.00 13.43 H new ATOM 0 HG21 THR A 24 -11.689 -8.086 11.073 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.259 -9.038 12.465 1.00 52.42 H new ATOM 0 HG23 THR A 24 -11.879 -9.849 10.927 1.00 52.42 H new ATOM 265 N THR A 25 -13.983 -11.331 9.441 1.00 73.42 N ATOM 266 CA THR A 25 -13.433 -12.503 8.770 1.00 54.14 C ATOM 267 C THR A 25 -12.238 -12.129 7.903 1.00 20.24 C ATOM 268 O THR A 25 -11.912 -10.951 7.748 1.00 21.12 O ATOM 269 CB THR A 25 -14.494 -13.196 7.894 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.072 -12.252 6.987 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.584 -13.817 8.753 1.00 35.12 C ATOM 0 H THR A 25 -14.350 -10.618 8.811 1.00 73.42 H new ATOM 0 HA THR A 25 -13.109 -13.193 9.550 1.00 54.14 H new ATOM 0 HB THR A 25 -14.005 -13.989 7.328 1.00 10.51 H new ATOM 0 HG1 THR A 25 -15.744 -12.700 6.432 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.321 -14.300 8.112 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.143 -14.557 9.421 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.070 -13.040 9.343 1.00 35.12 H new ATOM 279 N THR A 26 -11.585 -13.138 7.336 1.00 34.41 N ATOM 280 CA THR A 26 -10.424 -12.916 6.482 1.00 23.42 C ATOM 281 C THR A 26 -10.175 -14.112 5.570 1.00 1.43 C ATOM 282 O THR A 26 -10.103 -15.250 6.031 1.00 70.12 O ATOM 283 CB THR A 26 -9.157 -12.647 7.317 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.344 -11.483 8.130 1.00 42.35 O ATOM 285 CG2 THR A 26 -7.948 -12.454 6.415 1.00 5.44 C ATOM 0 H THR A 26 -11.841 -14.119 7.453 1.00 34.41 H new ATOM 0 HA THR A 26 -10.642 -12.039 5.873 1.00 23.42 H new ATOM 0 HB THR A 26 -8.979 -13.511 7.957 1.00 73.24 H new ATOM 0 HG1 THR A 26 -10.119 -10.979 7.806 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.065 -12.265 7.026 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.792 -13.353 5.819 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.120 -11.605 5.753 1.00 5.44 H new ATOM 293 N GLU A 27 -10.042 -13.844 4.275 1.00 32.30 N ATOM 294 CA GLU A 27 -9.800 -14.900 3.299 1.00 63.52 C ATOM 295 C GLU A 27 -8.371 -14.833 2.767 1.00 43.23 C ATOM 296 O GLU A 27 -8.054 -14.007 1.912 1.00 74.31 O ATOM 297 CB GLU A 27 -10.793 -14.791 2.140 1.00 70.54 C ATOM 298 CG GLU A 27 -12.218 -15.150 2.522 1.00 43.32 C ATOM 299 CD GLU A 27 -13.230 -14.717 1.480 1.00 43.31 C ATOM 300 OE1 GLU A 27 -13.475 -13.498 1.363 1.00 4.11 O ATOM 301 OE2 GLU A 27 -13.775 -15.596 0.781 1.00 22.03 O1- ATOM 0 H GLU A 27 -10.098 -12.906 3.878 1.00 32.30 H new ATOM 0 HA GLU A 27 -9.939 -15.859 3.798 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.776 -13.772 1.753 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -10.467 -15.445 1.331 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.290 -16.228 2.667 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.463 -14.683 3.476 1.00 43.32 H new ATOM 308 N ALA A 28 -7.513 -15.707 3.282 1.00 74.12 N ATOM 309 CA ALA A 28 -6.119 -15.749 2.859 1.00 14.14 C ATOM 310 C ALA A 28 -5.741 -17.135 2.348 1.00 53.14 C ATOM 311 O ALA A 28 -6.561 -18.054 2.351 1.00 13.53 O ATOM 312 CB ALA A 28 -5.206 -15.341 4.007 1.00 23.24 C ATOM 0 H ALA A 28 -7.759 -16.396 3.993 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.993 -15.042 2.039 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.168 -15.377 3.677 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.451 -14.327 4.324 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.345 -16.026 4.843 1.00 23.24 H new ATOM 318 N VAL A 29 -4.494 -17.279 1.910 1.00 12.53 N ATOM 319 CA VAL A 29 -4.008 -18.554 1.396 1.00 53.42 C ATOM 320 C VAL A 29 -4.009 -19.622 2.483 1.00 41.52 C ATOM 321 O VAL A 29 -4.237 -20.801 2.211 1.00 0.11 O ATOM 322 CB VAL A 29 -2.585 -18.422 0.823 1.00 63.21 C ATOM 323 CG1 VAL A 29 -2.574 -17.482 -0.373 1.00 70.40 C ATOM 324 CG2 VAL A 29 -1.621 -17.942 1.898 1.00 54.14 C ATOM 0 H VAL A 29 -3.803 -16.529 1.901 1.00 12.53 H new ATOM 0 HA VAL A 29 -4.687 -18.852 0.598 1.00 53.42 H new ATOM 0 HB VAL A 29 -2.256 -19.404 0.484 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -1.560 -17.402 -0.764 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -3.232 -17.873 -1.149 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -2.923 -16.496 -0.064 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -0.620 -17.854 1.476 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -1.945 -16.970 2.269 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -1.607 -18.658 2.720 1.00 54.14 H new ATOM 334 N ASP A 30 -3.754 -19.201 3.718 1.00 70.43 N ATOM 335 CA ASP A 30 -3.727 -20.121 4.849 1.00 73.32 C ATOM 336 C ASP A 30 -4.057 -19.394 6.148 1.00 34.55 C ATOM 337 O ASP A 30 -4.330 -18.195 6.147 1.00 33.13 O ATOM 338 CB ASP A 30 -2.355 -20.789 4.957 1.00 34.04 C ATOM 339 CG ASP A 30 -2.147 -21.860 3.904 1.00 22.35 C ATOM 340 OD1 ASP A 30 -2.816 -22.911 3.986 1.00 10.52 O ATOM 341 OD2 ASP A 30 -1.315 -21.646 2.998 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.563 -18.229 3.961 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.483 -20.888 4.681 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -1.577 -20.032 4.859 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -2.247 -21.231 5.947 1.00 34.04 H new ATOM 346 N ALA A 31 -4.032 -20.129 7.255 1.00 52.43 N ATOM 347 CA ALA A 31 -4.327 -19.555 8.561 1.00 61.11 C ATOM 348 C ALA A 31 -3.229 -18.590 8.998 1.00 62.31 C ATOM 349 O ALA A 31 -3.509 -17.483 9.455 1.00 72.41 O ATOM 350 CB ALA A 31 -4.505 -20.657 9.594 1.00 3.03 C ATOM 0 H ALA A 31 -3.810 -21.124 7.273 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.258 -18.993 8.481 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -4.725 -20.213 10.565 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.329 -21.305 9.296 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.589 -21.243 9.662 1.00 3.03 H new ATOM 356 N ALA A 32 -1.980 -19.018 8.853 1.00 53.21 N ATOM 357 CA ALA A 32 -0.841 -18.191 9.232 1.00 75.24 C ATOM 358 C ALA A 32 -0.870 -16.851 8.505 1.00 53.21 C ATOM 359 O ALA A 32 -0.432 -15.832 9.042 1.00 32.14 O ATOM 360 CB ALA A 32 0.462 -18.923 8.941 1.00 74.13 C ATOM 0 H ALA A 32 -1.731 -19.932 8.476 1.00 53.21 H new ATOM 0 HA ALA A 32 -0.905 -17.996 10.302 1.00 75.24 H new ATOM 0 HB1 ALA A 32 1.305 -18.294 9.229 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.492 -19.852 9.510 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.523 -19.147 7.876 1.00 74.13 H new ATOM 366 N THR A 33 -1.391 -16.857 7.282 1.00 2.33 N ATOM 367 CA THR A 33 -1.475 -15.642 6.482 1.00 44.21 C ATOM 368 C THR A 33 -2.698 -14.817 6.864 1.00 51.53 C ATOM 369 O THR A 33 -2.634 -13.589 6.932 1.00 72.34 O ATOM 370 CB THR A 33 -1.538 -15.964 4.976 1.00 63.41 C ATOM 371 OG1 THR A 33 -0.617 -17.016 4.662 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.211 -14.732 4.146 1.00 40.45 C ATOM 0 H THR A 33 -1.761 -17.690 6.824 1.00 2.33 H new ATOM 0 HA THR A 33 -0.572 -15.066 6.686 1.00 44.21 H new ATOM 0 HB THR A 33 -2.552 -16.285 4.737 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.067 -16.751 3.896 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.262 -14.983 3.087 1.00 40.45 H new ATOM 0 HG22 THR A 33 -1.930 -13.943 4.367 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.207 -14.386 4.389 1.00 40.45 H new ATOM 380 N ALA A 34 -3.812 -15.498 7.113 1.00 14.43 N ATOM 381 CA ALA A 34 -5.050 -14.827 7.491 1.00 52.31 C ATOM 382 C ALA A 34 -4.846 -13.956 8.726 1.00 14.13 C ATOM 383 O ALA A 34 -5.550 -12.965 8.921 1.00 15.02 O ATOM 384 CB ALA A 34 -6.150 -15.848 7.739 1.00 63.31 C ATOM 0 H ALA A 34 -3.882 -16.514 7.060 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.350 -14.180 6.667 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -7.068 -15.332 8.020 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.322 -16.426 6.831 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -5.849 -16.519 8.544 1.00 63.31 H new ATOM 390 N GLU A 35 -3.880 -14.332 9.558 1.00 23.25 N ATOM 391 CA GLU A 35 -3.586 -13.586 10.776 1.00 61.13 C ATOM 392 C GLU A 35 -2.787 -12.324 10.460 1.00 54.43 C ATOM 393 O GLU A 35 -2.972 -11.284 11.093 1.00 43.12 O ATOM 394 CB GLU A 35 -2.810 -14.460 11.763 1.00 10.44 C ATOM 395 CG GLU A 35 -2.452 -13.748 13.057 1.00 0.41 C ATOM 396 CD GLU A 35 -1.902 -14.691 14.109 1.00 3.15 C ATOM 397 OE1 GLU A 35 -2.278 -14.543 15.290 1.00 70.32 O ATOM 398 OE2 GLU A 35 -1.096 -15.574 13.751 1.00 74.33 O1- ATOM 0 H GLU A 35 -3.287 -15.149 9.411 1.00 23.25 H new ATOM 0 HA GLU A 35 -4.533 -13.293 11.230 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -3.404 -15.344 11.997 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -1.895 -14.808 11.285 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -1.715 -12.973 12.849 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -3.338 -13.249 13.450 1.00 0.41 H new ATOM 405 N LYS A 36 -1.898 -12.424 9.478 1.00 23.15 N ATOM 406 CA LYS A 36 -1.070 -11.292 9.076 1.00 52.14 C ATOM 407 C LYS A 36 -1.928 -10.164 8.513 1.00 35.55 C ATOM 408 O LYS A 36 -1.568 -8.990 8.607 1.00 40.44 O ATOM 409 CB LYS A 36 -0.039 -11.732 8.035 1.00 72.33 C ATOM 410 CG LYS A 36 1.195 -12.382 8.638 1.00 62.51 C ATOM 411 CD LYS A 36 2.177 -12.818 7.564 1.00 63.21 C ATOM 412 CE LYS A 36 2.902 -11.626 6.957 1.00 13.24 C ATOM 413 NZ LYS A 36 3.647 -10.847 7.984 1.00 11.12 N1+ ATOM 0 H LYS A 36 -1.732 -13.278 8.945 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.549 -10.922 9.959 1.00 52.14 H new ATOM 0 HB2 LYS A 36 -0.508 -12.433 7.345 1.00 72.33 H new ATOM 0 HB3 LYS A 36 0.267 -10.865 7.450 1.00 72.33 H new ATOM 0 HG2 LYS A 36 1.683 -11.681 9.315 1.00 62.51 H new ATOM 0 HG3 LYS A 36 0.898 -13.246 9.233 1.00 62.51 H new ATOM 0 HD2 LYS A 36 2.904 -13.508 7.992 1.00 63.21 H new ATOM 0 HD3 LYS A 36 1.646 -13.360 6.781 1.00 63.21 H new ATOM 0 HE2 LYS A 36 3.596 -11.974 6.192 1.00 13.24 H new ATOM 0 HE3 LYS A 36 2.181 -10.976 6.461 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 4.412 -10.311 7.526 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 2.998 -10.187 8.458 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 4.053 -11.498 8.687 1.00 11.12 H new ATOM 427 N VAL A 37 -3.065 -10.526 7.926 1.00 25.42 N ATOM 428 CA VAL A 37 -3.975 -9.545 7.349 1.00 74.43 C ATOM 429 C VAL A 37 -4.623 -8.692 8.435 1.00 55.41 C ATOM 430 O VAL A 37 -4.731 -7.473 8.299 1.00 34.14 O ATOM 431 CB VAL A 37 -5.079 -10.224 6.518 1.00 34.33 C ATOM 432 CG1 VAL A 37 -6.029 -9.185 5.941 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.468 -11.071 5.413 1.00 73.44 C ATOM 0 H VAL A 37 -3.377 -11.493 7.838 1.00 25.42 H new ATOM 0 HA VAL A 37 -3.380 -8.907 6.696 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.652 -10.880 7.174 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.802 -9.684 5.357 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -6.492 -8.625 6.753 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -5.474 -8.501 5.299 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.262 -11.544 4.835 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -3.870 -10.438 4.757 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -3.833 -11.840 5.853 1.00 73.44 H new ATOM 443 N PHE A 38 -5.053 -9.341 9.512 1.00 35.23 N ATOM 444 CA PHE A 38 -5.692 -8.642 10.621 1.00 24.31 C ATOM 445 C PHE A 38 -4.648 -8.062 11.571 1.00 41.43 C ATOM 446 O PHE A 38 -4.933 -7.143 12.339 1.00 64.14 O ATOM 447 CB PHE A 38 -6.620 -9.591 11.383 1.00 35.21 C ATOM 448 CG PHE A 38 -7.181 -8.997 12.643 1.00 2.41 C ATOM 449 CD1 PHE A 38 -6.534 -9.175 13.856 1.00 54.14 C ATOM 450 CD2 PHE A 38 -8.355 -8.262 12.616 1.00 23.13 C ATOM 451 CE1 PHE A 38 -7.047 -8.630 15.017 1.00 44.12 C ATOM 452 CE2 PHE A 38 -8.872 -7.714 13.775 1.00 32.11 C ATOM 453 CZ PHE A 38 -8.218 -7.899 14.977 1.00 3.24 C ATOM 0 H PHE A 38 -4.971 -10.350 9.640 1.00 35.23 H new ATOM 0 HA PHE A 38 -6.281 -7.822 10.210 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.443 -9.883 10.731 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -6.072 -10.500 11.632 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -5.618 -9.746 13.894 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -8.872 -8.116 11.679 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -6.533 -8.775 15.955 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -9.787 -7.141 13.740 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.621 -7.473 15.884 1.00 3.24 H new ATOM 463 N LYS A 39 -3.437 -8.606 11.513 1.00 74.23 N ATOM 464 CA LYS A 39 -2.349 -8.144 12.367 1.00 2.32 C ATOM 465 C LYS A 39 -2.186 -6.630 12.269 1.00 50.00 C ATOM 466 O LYS A 39 -1.948 -5.957 13.271 1.00 52.52 O ATOM 467 CB LYS A 39 -1.040 -8.835 11.978 1.00 1.04 C ATOM 468 CG LYS A 39 -0.791 -10.132 12.728 1.00 51.34 C ATOM 469 CD LYS A 39 -0.097 -9.882 14.058 1.00 35.04 C ATOM 470 CE LYS A 39 1.395 -9.655 13.874 1.00 22.10 C ATOM 471 NZ LYS A 39 2.084 -10.875 13.368 1.00 62.01 N1+ ATOM 0 H LYS A 39 -3.184 -9.368 10.883 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.595 -8.399 13.398 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -1.051 -9.040 10.908 1.00 1.04 H new ATOM 0 HB3 LYS A 39 -0.210 -8.153 12.163 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.739 -10.641 12.901 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -0.180 -10.796 12.116 1.00 51.34 H new ATOM 0 HD2 LYS A 39 -0.541 -9.013 14.544 1.00 35.04 H new ATOM 0 HD3 LYS A 39 -0.258 -10.734 14.719 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.554 -8.833 13.176 1.00 22.10 H new ATOM 0 HE3 LYS A 39 1.837 -9.356 14.825 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.102 -10.808 13.571 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 1.691 -11.716 13.838 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 1.940 -10.954 12.341 1.00 62.01 H new ATOM 485 N GLN A 40 -2.316 -6.103 11.056 1.00 32.35 N ATOM 486 CA GLN A 40 -2.184 -4.669 10.829 1.00 4.23 C ATOM 487 C GLN A 40 -3.326 -3.905 11.491 1.00 53.21 C ATOM 488 O GLN A 40 -3.156 -2.764 11.920 1.00 32.43 O ATOM 489 CB GLN A 40 -2.156 -4.369 9.329 1.00 54.41 C ATOM 490 CG GLN A 40 -2.086 -2.885 9.007 1.00 72.24 C ATOM 491 CD GLN A 40 -2.310 -2.597 7.535 1.00 34.41 C ATOM 492 OE1 GLN A 40 -1.370 -2.293 6.801 1.00 60.23 O ATOM 493 NE2 GLN A 40 -3.559 -2.690 7.097 1.00 3.43 N ATOM 0 H GLN A 40 -2.512 -6.647 10.216 1.00 32.35 H new ATOM 0 HA GLN A 40 -1.245 -4.341 11.276 1.00 4.23 H new ATOM 0 HB2 GLN A 40 -1.297 -4.870 8.883 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -3.048 -4.791 8.866 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -2.834 -2.354 9.595 1.00 72.24 H new ATOM 0 HG3 GLN A 40 -1.112 -2.498 9.305 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -4.308 -2.945 7.741 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -3.771 -2.506 6.116 1.00 3.43 H new ATOM 502 N TYR A 41 -4.489 -4.542 11.570 1.00 25.44 N ATOM 503 CA TYR A 41 -5.660 -3.921 12.177 1.00 72.32 C ATOM 504 C TYR A 41 -5.459 -3.727 13.677 1.00 14.54 C ATOM 505 O TYR A 41 -5.537 -2.610 14.185 1.00 1.03 O ATOM 506 CB TYR A 41 -6.904 -4.775 11.925 1.00 72.12 C ATOM 507 CG TYR A 41 -8.156 -3.964 11.678 1.00 71.14 C ATOM 508 CD1 TYR A 41 -8.948 -4.196 10.559 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.546 -2.966 12.561 1.00 34.44 C ATOM 510 CE1 TYR A 41 -10.092 -3.456 10.328 1.00 30.10 C ATOM 511 CE2 TYR A 41 -9.690 -2.223 12.339 1.00 72.32 C ATOM 512 CZ TYR A 41 -10.459 -2.471 11.222 1.00 60.12 C ATOM 513 OH TYR A 41 -11.598 -1.732 10.996 1.00 61.42 O ATOM 0 H TYR A 41 -4.646 -5.488 11.221 1.00 25.44 H new ATOM 0 HA TYR A 41 -5.799 -2.942 11.718 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -6.723 -5.420 11.065 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -7.067 -5.427 12.783 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -8.664 -4.968 9.859 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -7.945 -2.767 13.436 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -10.695 -3.647 9.453 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -9.980 -1.452 13.037 1.00 72.32 H new ATOM 0 HH TYR A 41 -11.715 -1.081 11.719 1.00 61.42 H new ATOM 523 N ALA A 42 -5.197 -4.825 14.379 1.00 31.04 N ATOM 524 CA ALA A 42 -4.980 -4.777 15.819 1.00 73.21 C ATOM 525 C ALA A 42 -3.728 -3.975 16.160 1.00 75.04 C ATOM 526 O ALA A 42 -3.678 -3.289 17.180 1.00 23.53 O ATOM 527 CB ALA A 42 -4.878 -6.185 16.385 1.00 0.44 C ATOM 0 H ALA A 42 -5.130 -5.758 13.973 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.835 -4.276 16.273 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.716 -6.133 17.462 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.802 -6.726 16.183 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -4.043 -6.706 15.917 1.00 0.44 H new ATOM 533 N ASN A 43 -2.719 -4.068 15.299 1.00 42.45 N ATOM 534 CA ASN A 43 -1.467 -3.353 15.511 1.00 74.54 C ATOM 535 C ASN A 43 -1.658 -1.852 15.319 1.00 3.41 C ATOM 536 O ASN A 43 -1.398 -1.061 16.227 1.00 30.41 O ATOM 537 CB ASN A 43 -0.393 -3.868 14.549 1.00 54.45 C ATOM 538 CG ASN A 43 0.978 -3.296 14.855 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.179 -2.028 14.515 1.00 42.02 O flip ATOM 540 ND2 ASN A 43 1.846 -3.985 15.389 1.00 51.44 N flip ATOM 0 H ASN A 43 -2.745 -4.631 14.449 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.144 -3.532 16.537 1.00 74.54 H new ATOM 0 HB2 ASN A 43 -0.351 -4.956 14.604 1.00 54.45 H new ATOM 0 HB3 ASN A 43 -0.671 -3.611 13.527 1.00 54.45 H new ATOM 0 HD21 ASN A 43 1.648 -4.955 15.633 1.00 51.44 H new ATOM 0 HD22 ASN A 43 2.764 -3.586 15.587 1.00 51.44 H new ATOM 547 N ASP A 44 -2.117 -1.465 14.134 1.00 5.30 N ATOM 548 CA ASP A 44 -2.346 -0.059 13.824 1.00 32.04 C ATOM 549 C ASP A 44 -3.252 0.587 14.867 1.00 73.23 C ATOM 550 O ASP A 44 -3.019 1.718 15.291 1.00 40.51 O ATOM 551 CB ASP A 44 -2.965 0.084 12.433 1.00 34.12 C ATOM 552 CG ASP A 44 -1.982 -0.239 11.325 1.00 41.22 C ATOM 553 OD1 ASP A 44 -2.231 0.172 10.172 1.00 52.11 O ATOM 554 OD2 ASP A 44 -0.963 -0.902 11.612 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.338 -2.106 13.372 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.384 0.452 13.839 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -3.828 -0.577 12.353 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -3.331 1.103 12.304 1.00 34.12 H new ATOM 559 N ASN A 45 -4.288 -0.139 15.275 1.00 12.44 N ATOM 560 CA ASN A 45 -5.231 0.363 16.267 1.00 4.43 C ATOM 561 C ASN A 45 -4.589 0.415 17.649 1.00 2.54 C ATOM 562 O ASN A 45 -5.053 1.133 18.534 1.00 51.11 O ATOM 563 CB ASN A 45 -6.481 -0.517 16.305 1.00 32.43 C ATOM 564 CG ASN A 45 -7.511 -0.105 15.270 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.502 0.551 15.593 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.281 -0.488 14.021 1.00 1.22 N ATOM 0 H ASN A 45 -4.495 -1.077 14.933 1.00 12.44 H new ATOM 0 HA ASN A 45 -5.517 1.375 15.980 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.196 -1.555 16.136 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -6.928 -0.466 17.298 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -7.939 -0.240 13.282 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.446 -1.031 13.799 1.00 1.22 H new ATOM 573 N GLY A 46 -3.519 -0.352 17.829 1.00 12.14 N ATOM 574 CA GLY A 46 -2.830 -0.380 19.106 1.00 34.23 C ATOM 575 C GLY A 46 -3.235 -1.565 19.958 1.00 14.22 C ATOM 576 O GLY A 46 -2.549 -1.912 20.921 1.00 44.23 O ATOM 0 H GLY A 46 -3.116 -0.956 17.112 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -1.754 -0.411 18.934 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -3.040 0.542 19.648 1.00 34.23 H new ATOM 580 N LEU A 47 -4.354 -2.189 19.607 1.00 61.12 N ATOM 581 CA LEU A 47 -4.852 -3.343 20.347 1.00 50.34 C ATOM 582 C LEU A 47 -3.885 -4.517 20.241 1.00 21.24 C ATOM 583 O LEU A 47 -3.584 -4.988 19.144 1.00 61.41 O ATOM 584 CB LEU A 47 -6.230 -3.753 19.825 1.00 63.31 C ATOM 585 CG LEU A 47 -7.138 -4.475 20.822 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.523 -5.803 21.240 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.398 -3.600 22.038 1.00 23.14 C ATOM 0 H LEU A 47 -4.934 -1.915 18.814 1.00 61.12 H new ATOM 0 HA LEU A 47 -4.937 -3.061 21.396 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -6.746 -2.858 19.477 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.091 -4.398 18.958 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.092 -4.677 20.334 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.183 -6.302 21.949 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.390 -6.435 20.362 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.555 -5.624 21.709 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.046 -4.130 22.736 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.452 -3.366 22.527 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -7.883 -2.676 21.724 1.00 23.14 H new ATOM 599 N ASP A 48 -3.403 -4.987 21.386 1.00 41.50 N ATOM 600 CA ASP A 48 -2.472 -6.109 21.422 1.00 71.25 C ATOM 601 C ASP A 48 -2.748 -7.005 22.625 1.00 33.24 C ATOM 602 O ASP A 48 -2.685 -6.561 23.771 1.00 23.12 O ATOM 603 CB ASP A 48 -1.030 -5.601 21.470 1.00 32.02 C ATOM 604 CG ASP A 48 -0.889 -4.335 22.291 1.00 43.31 C ATOM 605 OD1 ASP A 48 -0.147 -3.426 21.860 1.00 51.05 O ATOM 606 OD2 ASP A 48 -1.521 -4.251 23.365 1.00 20.21 O1- ATOM 0 H ASP A 48 -3.642 -4.608 22.302 1.00 41.50 H new ATOM 0 HA ASP A 48 -2.613 -6.696 20.514 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -0.389 -6.376 21.890 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -0.680 -5.413 20.455 1.00 32.02 H new ATOM 611 N GLY A 49 -3.056 -8.271 22.355 1.00 72.11 N ATOM 612 CA GLY A 49 -3.339 -9.209 23.425 1.00 24.54 C ATOM 613 C GLY A 49 -2.645 -10.542 23.224 1.00 64.54 C ATOM 614 O GLY A 49 -1.418 -10.617 23.222 1.00 62.11 O ATOM 0 H GLY A 49 -3.114 -8.663 21.415 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -3.024 -8.778 24.375 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -4.415 -9.369 23.489 1.00 24.54 H new ATOM 618 N GLU A 50 -3.436 -11.599 23.057 1.00 52.02 N ATOM 619 CA GLU A 50 -2.888 -12.936 22.858 1.00 15.21 C ATOM 620 C GLU A 50 -3.637 -13.670 21.748 1.00 31.01 C ATOM 621 O GLU A 50 -4.810 -14.012 21.897 1.00 61.11 O ATOM 622 CB GLU A 50 -2.964 -13.742 24.157 1.00 44.30 C ATOM 623 CG GLU A 50 -1.947 -14.868 24.235 1.00 60.44 C ATOM 624 CD GLU A 50 -1.618 -15.258 25.663 1.00 1.31 C ATOM 625 OE1 GLU A 50 -0.682 -14.664 26.239 1.00 3.43 O ATOM 626 OE2 GLU A 50 -2.296 -16.156 26.204 1.00 43.11 O1- ATOM 0 H GLU A 50 -4.455 -11.555 23.056 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.844 -12.833 22.564 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -2.814 -13.069 25.001 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -3.965 -14.161 24.257 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -2.333 -15.738 23.704 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -1.033 -14.563 23.726 1.00 60.44 H new ATOM 633 N TRP A 51 -2.949 -13.905 20.636 1.00 22.25 N ATOM 634 CA TRP A 51 -3.548 -14.597 19.500 1.00 3.53 C ATOM 635 C TRP A 51 -3.743 -16.078 19.805 1.00 52.30 C ATOM 636 O TRP A 51 -2.785 -16.794 20.099 1.00 43.35 O ATOM 637 CB TRP A 51 -2.673 -14.432 18.257 1.00 70.20 C ATOM 638 CG TRP A 51 -2.308 -13.006 17.973 1.00 11.21 C ATOM 639 CD1 TRP A 51 -1.146 -12.373 18.313 1.00 21.04 C ATOM 640 CD2 TRP A 51 -3.111 -12.035 17.292 1.00 24.13 C ATOM 641 NE1 TRP A 51 -1.178 -11.069 17.884 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.372 -10.835 17.255 1.00 72.44 C ATOM 643 CE3 TRP A 51 -4.380 -12.063 16.708 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -2.863 -9.678 16.659 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.866 -10.912 16.117 1.00 73.12 C ATOM 646 CH2 TRP A 51 -4.109 -9.733 16.095 1.00 32.25 C ATOM 0 H TRP A 51 -1.978 -13.627 20.497 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.525 -14.152 19.311 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.761 -15.015 18.384 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -3.197 -14.844 17.395 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.323 -12.831 18.842 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.433 -10.385 18.013 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.970 -12.967 16.718 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.281 -8.768 16.642 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -5.846 -10.921 15.664 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.517 -8.851 15.624 1.00 32.25 H new ATOM 657 N THR A 52 -4.990 -16.534 19.735 1.00 25.31 N ATOM 658 CA THR A 52 -5.311 -17.929 20.005 1.00 32.12 C ATOM 659 C THR A 52 -5.556 -18.697 18.711 1.00 23.50 C ATOM 660 O THR A 52 -6.140 -18.168 17.765 1.00 42.31 O ATOM 661 CB THR A 52 -6.553 -18.056 20.907 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.432 -16.947 20.690 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.153 -18.112 22.374 1.00 51.40 C ATOM 0 H THR A 52 -5.795 -15.956 19.493 1.00 25.31 H new ATOM 0 HA THR A 52 -4.451 -18.357 20.521 1.00 32.12 H new ATOM 0 HB THR A 52 -7.067 -18.982 20.651 1.00 43.23 H new ATOM 0 HG1 THR A 52 -7.925 -16.754 21.515 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.047 -18.202 22.992 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.508 -18.974 22.542 1.00 51.40 H new ATOM 0 HG23 THR A 52 -5.618 -17.200 22.640 1.00 51.40 H new ATOM 671 N TYR A 53 -5.108 -19.947 18.678 1.00 31.12 N ATOM 672 CA TYR A 53 -5.278 -20.788 17.498 1.00 61.23 C ATOM 673 C TYR A 53 -5.940 -22.113 17.865 1.00 61.54 C ATOM 674 O TYR A 53 -5.600 -22.731 18.875 1.00 61.35 O ATOM 675 CB TYR A 53 -3.925 -21.047 16.833 1.00 72.30 C ATOM 676 CG TYR A 53 -3.075 -19.806 16.685 1.00 22.11 C ATOM 677 CD1 TYR A 53 -1.738 -19.808 17.062 1.00 3.50 C ATOM 678 CD2 TYR A 53 -3.609 -18.630 16.171 1.00 13.20 C ATOM 679 CE1 TYR A 53 -0.957 -18.675 16.929 1.00 0.53 C ATOM 680 CE2 TYR A 53 -2.836 -17.494 16.033 1.00 32.52 C ATOM 681 CZ TYR A 53 -1.510 -17.522 16.414 1.00 34.41 C ATOM 682 OH TYR A 53 -0.737 -16.391 16.280 1.00 61.53 O ATOM 0 H TYR A 53 -4.625 -20.400 19.454 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.925 -20.262 16.797 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.377 -21.785 17.419 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -4.091 -21.483 15.848 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -1.301 -20.710 17.466 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -4.647 -18.604 15.874 1.00 13.20 H new ATOM 0 HE1 TYR A 53 0.081 -18.693 17.227 1.00 0.53 H new ATOM 0 HE2 TYR A 53 -3.267 -16.589 15.629 1.00 32.52 H new ATOM 0 HH TYR A 53 -1.307 -15.596 16.343 1.00 61.53 H new ATOM 692 N ASP A 54 -6.884 -22.543 17.037 1.00 22.23 N ATOM 693 CA ASP A 54 -7.593 -23.797 17.270 1.00 11.23 C ATOM 694 C ASP A 54 -7.961 -24.467 15.951 1.00 75.11 C ATOM 695 O ASP A 54 -8.719 -23.915 15.153 1.00 25.21 O ATOM 696 CB ASP A 54 -8.855 -23.547 18.099 1.00 12.50 C ATOM 697 CG ASP A 54 -9.454 -24.829 18.641 1.00 24.30 C ATOM 698 OD1 ASP A 54 -8.931 -25.914 18.314 1.00 51.42 O ATOM 699 OD2 ASP A 54 -10.447 -24.746 19.394 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.177 -22.043 16.198 1.00 22.23 H new ATOM 0 HA ASP A 54 -6.930 -24.463 17.822 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -8.615 -22.882 18.929 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.595 -23.035 17.484 1.00 12.50 H new ATOM 704 N ASP A 55 -7.420 -25.659 15.728 1.00 61.14 N ATOM 705 CA ASP A 55 -7.692 -26.406 14.505 1.00 15.41 C ATOM 706 C ASP A 55 -9.017 -27.155 14.609 1.00 54.22 C ATOM 707 O ASP A 55 -9.719 -27.334 13.614 1.00 53.13 O ATOM 708 CB ASP A 55 -6.557 -27.390 14.220 1.00 72.40 C ATOM 709 CG ASP A 55 -6.056 -27.298 12.793 1.00 40.24 C ATOM 710 OD1 ASP A 55 -5.463 -26.258 12.437 1.00 60.04 O ATOM 711 OD2 ASP A 55 -6.256 -28.267 12.030 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.790 -26.129 16.378 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.761 -25.695 13.682 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.732 -27.196 14.905 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.902 -28.405 14.416 1.00 72.40 H new ATOM 716 N ALA A 56 -9.351 -27.591 15.819 1.00 41.02 N ATOM 717 CA ALA A 56 -10.592 -28.321 16.052 1.00 35.42 C ATOM 718 C ALA A 56 -11.795 -27.531 15.549 1.00 70.40 C ATOM 719 O ALA A 56 -12.804 -28.108 15.142 1.00 45.11 O ATOM 720 CB ALA A 56 -10.747 -28.638 17.532 1.00 42.53 C ATOM 0 H ALA A 56 -8.780 -27.452 16.653 1.00 41.02 H new ATOM 0 HA ALA A 56 -10.546 -29.256 15.494 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.677 -29.183 17.692 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.907 -29.249 17.863 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.768 -27.710 18.103 1.00 42.53 H new ATOM 726 N THR A 57 -11.683 -26.206 15.581 1.00 30.04 N ATOM 727 CA THR A 57 -12.763 -25.337 15.130 1.00 23.02 C ATOM 728 C THR A 57 -12.338 -24.517 13.918 1.00 43.21 C ATOM 729 O THR A 57 -13.178 -24.024 13.164 1.00 51.43 O ATOM 730 CB THR A 57 -13.219 -24.382 16.249 1.00 64.35 C ATOM 731 OG1 THR A 57 -14.231 -23.498 15.755 1.00 15.34 O ATOM 732 CG2 THR A 57 -12.046 -23.571 16.780 1.00 2.22 C ATOM 0 H THR A 57 -10.855 -25.712 15.915 1.00 30.04 H new ATOM 0 HA THR A 57 -13.596 -25.984 14.853 1.00 23.02 H new ATOM 0 HB THR A 57 -13.625 -24.980 17.064 1.00 64.35 H new ATOM 0 HG1 THR A 57 -13.809 -22.745 15.290 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.393 -22.904 17.569 1.00 2.22 H new ATOM 0 HG22 THR A 57 -11.289 -24.245 17.181 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.615 -22.982 15.971 1.00 2.22 H new ATOM 740 N LYS A 58 -11.031 -24.373 13.735 1.00 5.52 N ATOM 741 CA LYS A 58 -10.493 -23.613 12.613 1.00 43.24 C ATOM 742 C LYS A 58 -10.926 -22.152 12.688 1.00 1.52 C ATOM 743 O LYS A 58 -11.395 -21.581 11.703 1.00 61.54 O ATOM 744 CB LYS A 58 -10.954 -24.226 11.288 1.00 22.53 C ATOM 745 CG LYS A 58 -10.692 -25.717 11.185 1.00 4.02 C ATOM 746 CD LYS A 58 -9.214 -26.011 10.980 1.00 42.13 C ATOM 747 CE LYS A 58 -9.003 -27.315 10.226 1.00 42.34 C ATOM 748 NZ LYS A 58 -9.357 -28.499 11.057 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.323 -24.773 14.350 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.405 -23.654 12.666 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -12.022 -24.044 11.165 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.447 -23.719 10.467 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -11.040 -26.212 12.092 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -11.265 -26.132 10.356 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -8.752 -25.192 10.428 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -8.715 -26.065 11.948 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -9.609 -27.313 9.320 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -7.962 -27.389 9.913 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -8.579 -29.189 11.027 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -9.516 -28.198 12.040 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -10.223 -28.938 10.685 1.00 70.32 H new ATOM 762 N THR A 59 -10.765 -21.551 13.862 1.00 13.45 N ATOM 763 CA THR A 59 -11.139 -20.157 14.066 1.00 21.01 C ATOM 764 C THR A 59 -10.066 -19.408 14.848 1.00 11.23 C ATOM 765 O THR A 59 -9.365 -19.993 15.675 1.00 63.41 O ATOM 766 CB THR A 59 -12.480 -20.038 14.812 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.437 -20.941 14.247 1.00 72.43 O ATOM 768 CG2 THR A 59 -13.015 -18.615 14.742 1.00 64.22 C ATOM 0 H THR A 59 -10.378 -22.008 14.687 1.00 13.45 H new ATOM 0 HA THR A 59 -11.242 -19.710 13.077 1.00 21.01 H new ATOM 0 HB THR A 59 -12.312 -20.295 15.858 1.00 70.22 H new ATOM 0 HG1 THR A 59 -14.287 -20.860 14.728 1.00 72.43 H new ATOM 0 HG21 THR A 59 -13.963 -18.556 15.276 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.298 -17.934 15.200 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.168 -18.335 13.700 1.00 64.22 H new ATOM 776 N PHE A 60 -9.944 -18.111 14.586 1.00 40.21 N ATOM 777 CA PHE A 60 -8.956 -17.283 15.266 1.00 72.32 C ATOM 778 C PHE A 60 -9.628 -16.339 16.259 1.00 20.51 C ATOM 779 O PHE A 60 -10.782 -15.947 16.077 1.00 43.12 O ATOM 780 CB PHE A 60 -8.145 -16.478 14.248 1.00 21.54 C ATOM 781 CG PHE A 60 -6.996 -17.243 13.657 1.00 54.41 C ATOM 782 CD1 PHE A 60 -7.199 -18.488 13.082 1.00 24.42 C ATOM 783 CD2 PHE A 60 -5.715 -16.719 13.675 1.00 32.55 C ATOM 784 CE1 PHE A 60 -6.143 -19.195 12.537 1.00 25.12 C ATOM 785 CE2 PHE A 60 -4.656 -17.421 13.131 1.00 70.10 C ATOM 786 CZ PHE A 60 -4.870 -18.661 12.562 1.00 54.13 C ATOM 0 H PHE A 60 -10.518 -17.611 13.907 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.284 -17.942 15.816 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.806 -16.153 13.445 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.762 -15.578 14.730 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -8.193 -18.910 13.059 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -5.541 -15.750 14.119 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -6.314 -20.164 12.092 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -3.662 -17.000 13.151 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.044 -19.212 12.138 1.00 54.13 H new ATOM 796 N THR A 61 -8.899 -15.977 17.310 1.00 13.13 N ATOM 797 CA THR A 61 -9.424 -15.081 18.332 1.00 24.22 C ATOM 798 C THR A 61 -8.302 -14.312 19.019 1.00 31.40 C ATOM 799 O THR A 61 -7.136 -14.706 18.953 1.00 13.31 O ATOM 800 CB THR A 61 -10.229 -15.852 19.396 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.861 -16.990 18.801 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.281 -14.956 20.032 1.00 33.02 C ATOM 0 H THR A 61 -7.943 -16.291 17.475 1.00 13.13 H new ATOM 0 HA THR A 61 -10.085 -14.378 17.826 1.00 24.22 H new ATOM 0 HB THR A 61 -9.540 -16.184 20.172 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.369 -17.476 19.483 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.837 -15.522 20.780 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.794 -14.105 20.509 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.967 -14.598 19.264 1.00 33.02 H new ATOM 810 N ILE A 62 -8.659 -13.215 19.678 1.00 1.52 N ATOM 811 CA ILE A 62 -7.680 -12.393 20.378 1.00 70.34 C ATOM 812 C ILE A 62 -8.292 -11.744 21.615 1.00 43.52 C ATOM 813 O ILE A 62 -9.302 -11.045 21.528 1.00 0.25 O ATOM 814 CB ILE A 62 -7.111 -11.293 19.464 1.00 1.43 C ATOM 815 CG1 ILE A 62 -6.110 -10.427 20.233 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.235 -10.437 18.900 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.404 -9.407 19.367 1.00 54.41 C ATOM 0 H ILE A 62 -9.619 -12.875 19.742 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.870 -13.057 20.681 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.590 -11.767 18.632 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.632 -9.909 21.038 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.366 -11.073 20.700 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -7.816 -9.664 18.256 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -8.914 -11.063 18.321 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.782 -9.970 19.719 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.710 -8.829 19.978 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -4.853 -9.919 18.578 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -6.139 -8.737 18.921 1.00 54.41 H new ATOM 829 N THR A 63 -7.673 -11.979 22.768 1.00 50.32 N ATOM 830 CA THR A 63 -8.155 -11.416 24.023 1.00 71.11 C ATOM 831 C THR A 63 -7.174 -10.391 24.580 1.00 75.02 C ATOM 832 O THR A 63 -5.967 -10.625 24.606 1.00 71.14 O ATOM 833 CB THR A 63 -8.386 -12.515 25.078 1.00 34.12 C ATOM 834 OG1 THR A 63 -7.185 -13.272 25.269 1.00 3.13 O ATOM 835 CG2 THR A 63 -9.516 -13.443 24.656 1.00 12.23 C ATOM 0 H THR A 63 -6.837 -12.556 22.858 1.00 50.32 H new ATOM 0 HA THR A 63 -9.103 -10.925 23.805 1.00 71.11 H new ATOM 0 HB THR A 63 -8.664 -12.034 26.016 1.00 34.12 H new ATOM 0 HG1 THR A 63 -7.340 -13.967 25.942 1.00 3.13 H new ATOM 0 HG21 THR A 63 -9.660 -14.210 25.417 1.00 12.23 H new ATOM 0 HG22 THR A 63 -10.435 -12.868 24.542 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.263 -13.916 23.707 1.00 12.23 H new ATOM 843 N GLU A 64 -7.703 -9.255 25.025 1.00 0.03 N ATOM 844 CA GLU A 64 -6.871 -8.193 25.580 1.00 64.34 C ATOM 845 C GLU A 64 -7.302 -7.855 27.004 1.00 63.24 C ATOM 846 O GLU A 64 -6.635 -8.225 27.969 1.00 41.45 O ATOM 847 CB GLU A 64 -6.947 -6.943 24.702 1.00 40.12 C ATOM 848 CG GLU A 64 -5.722 -6.050 24.806 1.00 63.30 C ATOM 849 CD GLU A 64 -5.535 -5.475 26.196 1.00 22.21 C ATOM 850 OE1 GLU A 64 -6.053 -4.369 26.455 1.00 64.13 O ATOM 851 OE2 GLU A 64 -4.871 -6.131 27.025 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.701 -9.047 25.012 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.841 -8.548 25.604 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -7.078 -7.246 23.663 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.830 -6.368 24.980 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -4.836 -6.622 24.531 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -5.810 -5.234 24.088 1.00 63.30 H new TER 858 GLU A 64