USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 425 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 THR OG1 : rot 180:sc= 1.06 USER MOD Set 1.2: A 51 THR OG1 : rot 95:sc= 1.19 USER MOD Set 2.1: A 4 LYS NZ :NH3+ -144:sc= 0.721 (180deg=-0.0964) USER MOD Set 2.2: A 17 THR OG1 : rot -100:sc= 0.647 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 153:sc= 0.466 (180deg=0.185) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.00849 K(o=-0.0085,f=-1.1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 25 THR OG1 : rot 126:sc= 1.2 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.333 X(o=-0.33,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -2.18 K(o=-2.2,f=-6.4!) USER MOD Single : A 44 THR OG1 : rot -42:sc= 0.0198 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.054) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.594 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.183 -1.800 -4.316 1.00 15.35 N ATOM 2 CA MET A 1 -13.096 -1.520 -5.418 1.00 64.15 C ATOM 3 C MET A 1 -12.548 -0.409 -6.309 1.00 23.20 C ATOM 4 O MET A 1 -12.575 0.767 -5.941 1.00 10.33 O ATOM 5 CB MET A 1 -14.473 -1.125 -4.879 1.00 30.42 C ATOM 6 CG MET A 1 -15.316 -2.311 -4.439 1.00 51.25 C ATOM 7 SD MET A 1 -14.951 -2.834 -2.752 1.00 5.34 S ATOM 8 CE MET A 1 -15.942 -4.321 -2.637 1.00 31.54 C ATOM 0 H1 MET A 1 -12.719 -2.180 -3.509 1.00 15.35 H new ATOM 0 H2 MET A 1 -11.475 -2.498 -4.621 1.00 15.35 H new ATOM 0 H3 MET A 1 -11.704 -0.922 -4.031 1.00 15.35 H new ATOM 0 HA MET A 1 -13.194 -2.426 -6.016 1.00 64.15 H new ATOM 0 HB2 MET A 1 -14.343 -0.449 -4.034 1.00 30.42 H new ATOM 0 HB3 MET A 1 -15.011 -0.573 -5.650 1.00 30.42 H new ATOM 0 HG2 MET A 1 -16.371 -2.049 -4.514 1.00 51.25 H new ATOM 0 HG3 MET A 1 -15.145 -3.146 -5.119 1.00 51.25 H new ATOM 0 HE1 MET A 1 -15.822 -4.762 -1.648 1.00 31.54 H new ATOM 0 HE2 MET A 1 -16.991 -4.073 -2.799 1.00 31.54 H new ATOM 0 HE3 MET A 1 -15.617 -5.034 -3.394 1.00 31.54 H new ATOM 18 N THR A 2 -12.051 -0.789 -7.482 1.00 31.03 N ATOM 19 CA THR A 2 -11.496 0.175 -8.424 1.00 51.24 C ATOM 20 C THR A 2 -12.578 0.736 -9.339 1.00 42.33 C ATOM 21 O THR A 2 -13.372 -0.013 -9.910 1.00 23.34 O ATOM 22 CB THR A 2 -10.388 -0.458 -9.287 1.00 44.04 C ATOM 23 OG1 THR A 2 -10.959 -1.388 -10.213 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.362 -1.167 -8.415 1.00 65.01 C ATOM 0 H THR A 2 -12.022 -1.757 -7.802 1.00 31.03 H new ATOM 0 HA THR A 2 -11.069 0.985 -7.833 1.00 51.24 H new ATOM 0 HB THR A 2 -9.886 0.338 -9.836 1.00 44.04 H new ATOM 0 HG1 THR A 2 -10.248 -1.784 -10.759 1.00 33.43 H new ATOM 0 HG21 THR A 2 -8.589 -1.606 -9.046 1.00 65.01 H new ATOM 0 HG22 THR A 2 -8.908 -0.450 -7.731 1.00 65.01 H new ATOM 0 HG23 THR A 2 -9.853 -1.954 -7.842 1.00 65.01 H new ATOM 32 N PHE A 3 -12.605 2.058 -9.474 1.00 14.21 N ATOM 33 CA PHE A 3 -13.592 2.718 -10.321 1.00 11.03 C ATOM 34 C PHE A 3 -12.959 3.190 -11.626 1.00 1.44 C ATOM 35 O PHE A 3 -11.789 3.571 -11.661 1.00 51.21 O ATOM 36 CB PHE A 3 -14.213 3.907 -9.584 1.00 63.43 C ATOM 37 CG PHE A 3 -15.409 3.538 -8.753 1.00 1.05 C ATOM 38 CD1 PHE A 3 -16.588 4.258 -8.856 1.00 40.25 C ATOM 39 CD2 PHE A 3 -15.353 2.473 -7.870 1.00 64.04 C ATOM 40 CE1 PHE A 3 -17.692 3.920 -8.093 1.00 60.15 C ATOM 41 CE2 PHE A 3 -16.453 2.130 -7.105 1.00 41.21 C ATOM 42 CZ PHE A 3 -17.623 2.856 -7.216 1.00 21.42 C ATOM 0 H PHE A 3 -11.956 2.692 -9.009 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.374 1.996 -10.557 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.459 4.360 -8.940 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.506 4.663 -10.312 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -16.646 5.092 -9.539 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -14.440 1.904 -7.778 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -18.606 4.488 -8.183 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -16.397 1.296 -6.422 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.482 2.592 -6.618 1.00 21.42 H new ATOM 52 N LYS A 4 -13.742 3.163 -12.700 1.00 3.25 N ATOM 53 CA LYS A 4 -13.261 3.587 -14.009 1.00 54.54 C ATOM 54 C LYS A 4 -13.989 4.844 -14.476 1.00 41.11 C ATOM 55 O LYS A 4 -15.182 4.805 -14.781 1.00 61.11 O ATOM 56 CB LYS A 4 -13.449 2.466 -15.034 1.00 3.33 C ATOM 57 CG LYS A 4 -12.895 2.798 -16.409 1.00 44.53 C ATOM 58 CD LYS A 4 -12.995 1.611 -17.352 1.00 33.45 C ATOM 59 CE LYS A 4 -11.866 0.618 -17.119 1.00 60.12 C ATOM 60 NZ LYS A 4 -10.566 1.123 -17.638 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.713 2.852 -12.689 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.199 3.815 -13.920 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -12.964 1.563 -14.665 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -14.512 2.243 -15.124 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.441 3.643 -16.828 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -11.853 3.105 -16.318 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -13.954 1.113 -17.211 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -12.966 1.961 -18.384 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -11.776 0.414 -16.052 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -12.108 -0.327 -17.605 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -10.016 0.331 -18.027 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -10.740 1.825 -18.386 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -10.032 1.567 -16.864 1.00 34.34 H new ATOM 74 N LEU A 5 -13.265 5.956 -14.531 1.00 1.44 N ATOM 75 CA LEU A 5 -13.843 7.224 -14.962 1.00 1.13 C ATOM 76 C LEU A 5 -13.703 7.401 -16.471 1.00 71.35 C ATOM 77 O LEU A 5 -12.593 7.524 -16.991 1.00 1.22 O ATOM 78 CB LEU A 5 -13.166 8.389 -14.235 1.00 31.14 C ATOM 79 CG LEU A 5 -14.087 9.520 -13.779 1.00 44.21 C ATOM 80 CD1 LEU A 5 -13.344 10.472 -12.854 1.00 25.24 C ATOM 81 CD2 LEU A 5 -14.648 10.268 -14.979 1.00 23.24 C ATOM 0 H LEU A 5 -12.277 6.006 -14.283 1.00 1.44 H new ATOM 0 HA LEU A 5 -14.904 7.215 -14.713 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -12.648 7.994 -13.361 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -12.406 8.809 -14.893 1.00 31.14 H new ATOM 0 HG LEU A 5 -14.920 9.085 -13.227 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -14.015 11.271 -12.539 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -12.992 9.927 -11.978 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -12.492 10.901 -13.381 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -15.302 11.070 -14.635 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -13.828 10.692 -15.559 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -15.217 9.579 -15.604 1.00 23.24 H new ATOM 93 N ILE A 6 -14.834 7.416 -17.166 1.00 24.13 N ATOM 94 CA ILE A 6 -14.837 7.582 -18.615 1.00 62.22 C ATOM 95 C ILE A 6 -15.754 8.726 -19.035 1.00 53.35 C ATOM 96 O ILE A 6 -16.957 8.700 -18.772 1.00 75.11 O ATOM 97 CB ILE A 6 -15.286 6.293 -19.328 1.00 63.11 C ATOM 98 CG1 ILE A 6 -14.507 5.090 -18.791 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.094 6.425 -20.832 1.00 54.12 C ATOM 100 CD1 ILE A 6 -14.913 3.776 -19.420 1.00 20.03 C ATOM 0 H ILE A 6 -15.760 7.315 -16.751 1.00 24.13 H new ATOM 0 HA ILE A 6 -13.813 7.813 -18.908 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.346 6.135 -19.129 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -13.443 5.251 -18.962 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -14.651 5.027 -17.712 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -15.416 5.506 -21.322 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -15.687 7.261 -21.203 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.041 6.603 -21.050 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -14.319 2.969 -18.991 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -15.970 3.591 -19.227 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -14.743 3.820 -20.496 1.00 20.03 H new ATOM 112 N ILE A 7 -15.177 9.729 -19.689 1.00 30.14 N ATOM 113 CA ILE A 7 -15.942 10.881 -20.148 1.00 34.51 C ATOM 114 C ILE A 7 -16.274 10.764 -21.632 1.00 52.33 C ATOM 115 O ILE A 7 -15.459 11.102 -22.490 1.00 72.34 O ATOM 116 CB ILE A 7 -15.179 12.197 -19.907 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.768 12.310 -18.437 1.00 32.31 C ATOM 118 CG2 ILE A 7 -16.032 13.387 -20.318 1.00 14.31 C ATOM 119 CD1 ILE A 7 -13.415 11.704 -18.139 1.00 75.32 C ATOM 0 H ILE A 7 -14.183 9.767 -19.913 1.00 30.14 H new ATOM 0 HA ILE A 7 -16.866 10.896 -19.571 1.00 34.51 H new ATOM 0 HB ILE A 7 -14.277 12.195 -20.518 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -14.757 13.362 -18.151 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -15.520 11.820 -17.819 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -15.479 14.309 -20.142 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -16.279 13.309 -21.377 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -16.950 13.397 -19.731 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -13.190 11.821 -17.079 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -13.427 10.644 -18.393 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.652 12.210 -18.730 1.00 75.32 H new ATOM 131 N ASN A 8 -17.479 10.286 -21.928 1.00 40.13 N ATOM 132 CA ASN A 8 -17.920 10.127 -23.308 1.00 12.04 C ATOM 133 C ASN A 8 -18.282 11.475 -23.924 1.00 11.01 C ATOM 134 O ASN A 8 -19.456 11.830 -24.019 1.00 0.32 O ATOM 135 CB ASN A 8 -19.123 9.183 -23.375 1.00 61.05 C ATOM 136 CG ASN A 8 -18.716 7.723 -23.337 1.00 42.52 C ATOM 137 OD1 ASN A 8 -17.575 7.393 -23.011 1.00 24.41 O ATOM 138 ND2 ASN A 8 -19.649 6.840 -23.673 1.00 64.13 N ATOM 0 H ASN A 8 -18.167 10.002 -21.230 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.097 9.697 -23.879 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -19.792 9.392 -22.541 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -19.683 9.377 -24.290 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -19.433 5.843 -23.668 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -20.581 7.159 -23.936 1.00 64.13 H new ATOM 145 N GLY A 9 -17.263 12.222 -24.340 1.00 55.13 N ATOM 146 CA GLY A 9 -17.495 13.523 -24.941 1.00 54.33 C ATOM 147 C GLY A 9 -17.189 13.537 -26.426 1.00 12.13 C ATOM 148 O GLY A 9 -16.545 12.625 -26.945 1.00 31.02 O ATOM 0 H GLY A 9 -16.282 11.950 -24.272 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -18.534 13.812 -24.784 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -16.877 14.268 -24.439 1.00 54.33 H new ATOM 152 N LYS A 10 -17.653 14.576 -27.113 1.00 45.12 N ATOM 153 CA LYS A 10 -17.426 14.707 -28.547 1.00 44.22 C ATOM 154 C LYS A 10 -16.090 15.389 -28.827 1.00 23.05 C ATOM 155 O LYS A 10 -15.455 15.137 -29.852 1.00 25.41 O ATOM 156 CB LYS A 10 -18.562 15.504 -29.194 1.00 31.12 C ATOM 157 CG LYS A 10 -18.294 15.881 -30.640 1.00 10.22 C ATOM 158 CD LYS A 10 -18.162 14.651 -31.523 1.00 41.21 C ATOM 159 CE LYS A 10 -19.497 13.941 -31.692 1.00 15.11 C ATOM 160 NZ LYS A 10 -19.557 13.169 -32.964 1.00 12.24 N1+ ATOM 0 H LYS A 10 -18.188 15.339 -26.699 1.00 45.12 H new ATOM 0 HA LYS A 10 -17.401 13.706 -28.978 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -19.480 14.918 -29.144 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -18.732 16.412 -28.616 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -19.105 16.509 -31.009 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -17.380 16.472 -30.699 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -17.777 14.943 -32.500 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -17.436 13.965 -31.087 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -19.659 13.268 -30.850 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -20.303 14.674 -31.674 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -20.482 12.700 -33.042 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -19.427 13.815 -33.769 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -18.804 12.452 -32.971 1.00 12.24 H new ATOM 174 N THR A 11 -15.668 16.253 -27.908 1.00 4.01 N ATOM 175 CA THR A 11 -14.408 16.970 -28.056 1.00 71.41 C ATOM 176 C THR A 11 -13.388 16.510 -27.020 1.00 70.40 C ATOM 177 O THR A 11 -12.192 16.439 -27.300 1.00 41.44 O ATOM 178 CB THR A 11 -14.608 18.491 -27.922 1.00 75.24 C ATOM 179 OG1 THR A 11 -15.600 18.937 -28.855 1.00 62.30 O ATOM 180 CG2 THR A 11 -13.303 19.233 -28.168 1.00 75.13 C ATOM 0 H THR A 11 -16.181 16.473 -27.054 1.00 4.01 H new ATOM 0 HA THR A 11 -14.033 16.747 -29.055 1.00 71.41 H new ATOM 0 HB THR A 11 -14.942 18.704 -26.906 1.00 75.24 H new ATOM 0 HG1 THR A 11 -15.724 19.905 -28.763 1.00 62.30 H new ATOM 0 HG21 THR A 11 -13.470 20.305 -28.068 1.00 75.13 H new ATOM 0 HG22 THR A 11 -12.559 18.912 -27.439 1.00 75.13 H new ATOM 0 HG23 THR A 11 -12.944 19.014 -29.174 1.00 75.13 H new ATOM 188 N LEU A 12 -13.870 16.199 -25.821 1.00 10.53 N ATOM 189 CA LEU A 12 -13.001 15.745 -24.741 1.00 24.45 C ATOM 190 C LEU A 12 -13.141 14.242 -24.525 1.00 20.43 C ATOM 191 O LEU A 12 -14.204 13.667 -24.756 1.00 60.15 O ATOM 192 CB LEU A 12 -13.330 16.491 -23.447 1.00 64.24 C ATOM 193 CG LEU A 12 -12.473 16.137 -22.232 1.00 74.53 C ATOM 194 CD1 LEU A 12 -12.348 17.333 -21.300 1.00 13.05 C ATOM 195 CD2 LEU A 12 -13.060 14.943 -21.493 1.00 70.04 C ATOM 0 H LEU A 12 -14.858 16.253 -25.573 1.00 10.53 H new ATOM 0 HA LEU A 12 -11.970 15.958 -25.023 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -13.236 17.561 -23.634 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -14.374 16.302 -23.198 1.00 64.24 H new ATOM 0 HG LEU A 12 -11.476 15.868 -22.582 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -11.735 17.062 -20.441 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -11.881 18.162 -21.832 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -13.339 17.633 -20.958 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -12.436 14.706 -20.631 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -14.068 15.184 -21.156 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -13.097 14.083 -22.162 1.00 70.04 H new ATOM 207 N LYS A 13 -12.060 13.610 -24.078 1.00 54.31 N ATOM 208 CA LYS A 13 -12.062 12.174 -23.827 1.00 1.32 C ATOM 209 C LYS A 13 -11.041 11.809 -22.753 1.00 1.23 C ATOM 210 O LYS A 13 -9.835 11.936 -22.961 1.00 52.21 O ATOM 211 CB LYS A 13 -11.757 11.409 -25.117 1.00 51.43 C ATOM 212 CG LYS A 13 -12.327 10.002 -25.138 1.00 3.42 C ATOM 213 CD LYS A 13 -13.836 10.013 -25.323 1.00 73.01 C ATOM 214 CE LYS A 13 -14.437 8.636 -25.087 1.00 63.41 C ATOM 215 NZ LYS A 13 -14.433 7.809 -26.325 1.00 44.44 N1+ ATOM 0 H LYS A 13 -11.171 14.071 -23.882 1.00 54.31 H new ATOM 0 HA LYS A 13 -13.054 11.893 -23.472 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -12.157 11.967 -25.964 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -10.677 11.356 -25.252 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -11.865 9.433 -25.945 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -12.078 9.494 -24.207 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -14.283 10.729 -24.633 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -14.077 10.348 -26.332 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -13.875 8.124 -24.306 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -15.460 8.743 -24.725 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -14.851 6.878 -26.122 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -14.990 8.285 -27.063 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -13.455 7.685 -26.656 1.00 44.44 H new ATOM 229 N GLY A 14 -11.533 11.352 -21.606 1.00 54.42 N ATOM 230 CA GLY A 14 -10.650 10.974 -20.519 1.00 2.12 C ATOM 231 C GLY A 14 -10.983 9.609 -19.950 1.00 75.42 C ATOM 232 O GLY A 14 -12.139 9.324 -19.641 1.00 63.11 O ATOM 0 H GLY A 14 -12.527 11.237 -21.410 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.620 10.974 -20.875 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -10.714 11.720 -19.727 1.00 2.12 H new ATOM 236 N GLU A 15 -9.967 8.763 -19.812 1.00 72.23 N ATOM 237 CA GLU A 15 -10.159 7.420 -19.279 1.00 3.51 C ATOM 238 C GLU A 15 -9.017 7.038 -18.340 1.00 1.22 C ATOM 239 O GLU A 15 -7.843 7.160 -18.689 1.00 65.14 O ATOM 240 CB GLU A 15 -10.256 6.403 -20.419 1.00 14.14 C ATOM 241 CG GLU A 15 -11.208 6.822 -21.527 1.00 35.14 C ATOM 242 CD GLU A 15 -11.326 5.777 -22.621 1.00 55.32 C ATOM 243 OE1 GLU A 15 -12.310 5.009 -22.602 1.00 22.32 O ATOM 244 OE2 GLU A 15 -10.434 5.729 -23.494 1.00 15.31 O1- ATOM 0 H GLU A 15 -9.003 8.984 -20.062 1.00 72.23 H new ATOM 0 HA GLU A 15 -11.091 7.412 -18.713 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -9.264 6.249 -20.843 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -10.582 5.445 -20.014 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -12.194 7.011 -21.102 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -10.863 7.760 -21.962 1.00 35.14 H new ATOM 251 N THR A 16 -9.372 6.577 -17.145 1.00 21.54 N ATOM 252 CA THR A 16 -8.380 6.179 -16.154 1.00 1.20 C ATOM 253 C THR A 16 -9.022 5.397 -15.015 1.00 52.23 C ATOM 254 O THR A 16 -10.158 5.669 -14.623 1.00 32.01 O ATOM 255 CB THR A 16 -7.646 7.403 -15.571 1.00 21.41 C ATOM 256 OG1 THR A 16 -6.857 7.010 -14.444 1.00 33.41 O ATOM 257 CG2 THR A 16 -8.637 8.479 -15.152 1.00 3.32 C ATOM 0 H THR A 16 -10.339 6.470 -16.840 1.00 21.54 H new ATOM 0 HA THR A 16 -7.660 5.542 -16.667 1.00 1.20 H new ATOM 0 HB THR A 16 -6.996 7.811 -16.345 1.00 21.41 H new ATOM 0 HG1 THR A 16 -6.393 7.793 -14.081 1.00 33.41 H new ATOM 0 HG21 THR A 16 -8.096 9.333 -14.744 1.00 3.32 H new ATOM 0 HG22 THR A 16 -9.216 8.797 -16.019 1.00 3.32 H new ATOM 0 HG23 THR A 16 -9.309 8.079 -14.393 1.00 3.32 H new ATOM 265 N THR A 17 -8.289 4.422 -14.486 1.00 42.53 N ATOM 266 CA THR A 17 -8.788 3.598 -13.392 1.00 1.45 C ATOM 267 C THR A 17 -7.816 3.598 -12.217 1.00 74.25 C ATOM 268 O THR A 17 -6.601 3.674 -12.402 1.00 42.51 O ATOM 269 CB THR A 17 -9.029 2.146 -13.846 1.00 43.21 C ATOM 270 OG1 THR A 17 -9.839 2.129 -15.026 1.00 52.43 O ATOM 271 CG2 THR A 17 -9.707 1.342 -12.747 1.00 13.34 C ATOM 0 H THR A 17 -7.347 4.184 -14.798 1.00 42.53 H new ATOM 0 HA THR A 17 -9.736 4.033 -13.076 1.00 1.45 H new ATOM 0 HB THR A 17 -8.063 1.691 -14.064 1.00 43.21 H new ATOM 0 HG1 THR A 17 -10.767 1.926 -14.783 1.00 52.43 H new ATOM 0 HG21 THR A 17 -9.867 0.320 -13.090 1.00 13.34 H new ATOM 0 HG22 THR A 17 -9.074 1.332 -11.860 1.00 13.34 H new ATOM 0 HG23 THR A 17 -10.667 1.797 -12.502 1.00 13.34 H new ATOM 279 N THR A 18 -8.358 3.509 -11.007 1.00 40.42 N ATOM 280 CA THR A 18 -7.540 3.497 -9.801 1.00 72.45 C ATOM 281 C THR A 18 -8.277 2.839 -8.641 1.00 70.13 C ATOM 282 O THR A 18 -9.503 2.732 -8.653 1.00 43.25 O ATOM 283 CB THR A 18 -7.129 4.924 -9.389 1.00 73.30 C ATOM 284 OG1 THR A 18 -6.332 4.880 -8.199 1.00 32.51 O ATOM 285 CG2 THR A 18 -8.354 5.793 -9.152 1.00 71.22 C ATOM 0 H THR A 18 -9.361 3.444 -10.836 1.00 40.42 H new ATOM 0 HA THR A 18 -6.645 2.919 -10.032 1.00 72.45 H new ATOM 0 HB THR A 18 -6.546 5.359 -10.201 1.00 73.30 H new ATOM 0 HG1 THR A 18 -6.073 5.790 -7.945 1.00 32.51 H new ATOM 0 HG21 THR A 18 -8.039 6.795 -8.862 1.00 71.22 H new ATOM 0 HG22 THR A 18 -8.943 5.848 -10.067 1.00 71.22 H new ATOM 0 HG23 THR A 18 -8.959 5.359 -8.356 1.00 71.22 H new ATOM 293 N GLU A 19 -7.521 2.397 -7.640 1.00 13.01 N ATOM 294 CA GLU A 19 -8.105 1.747 -6.473 1.00 53.14 C ATOM 295 C GLU A 19 -8.465 2.773 -5.402 1.00 63.34 C ATOM 296 O GLU A 19 -7.867 3.846 -5.330 1.00 14.04 O ATOM 297 CB GLU A 19 -7.135 0.713 -5.898 1.00 12.24 C ATOM 298 CG GLU A 19 -7.719 -0.102 -4.756 1.00 52.52 C ATOM 299 CD GLU A 19 -6.780 -1.191 -4.277 1.00 43.01 C ATOM 300 OE1 GLU A 19 -5.587 -1.150 -4.645 1.00 34.33 O ATOM 301 OE2 GLU A 19 -7.237 -2.085 -3.535 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.504 2.477 -7.614 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.017 1.242 -6.790 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -6.825 0.036 -6.694 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.239 1.224 -5.547 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -7.954 0.562 -3.924 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -8.657 -0.553 -5.079 1.00 52.52 H new ATOM 308 N ALA A 20 -9.446 2.435 -4.572 1.00 73.01 N ATOM 309 CA ALA A 20 -9.885 3.325 -3.505 1.00 24.33 C ATOM 310 C ALA A 20 -10.266 2.538 -2.256 1.00 50.12 C ATOM 311 O ALA A 20 -10.068 1.325 -2.189 1.00 0.24 O ATOM 312 CB ALA A 20 -11.058 4.174 -3.974 1.00 21.43 C ATOM 0 H ALA A 20 -9.952 1.551 -4.618 1.00 73.01 H new ATOM 0 HA ALA A 20 -9.054 3.983 -3.249 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -11.375 4.834 -3.167 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -10.754 4.772 -4.833 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -11.886 3.525 -4.259 1.00 21.43 H new ATOM 318 N VAL A 21 -10.815 3.236 -1.266 1.00 62.00 N ATOM 319 CA VAL A 21 -11.225 2.602 -0.019 1.00 60.23 C ATOM 320 C VAL A 21 -12.388 1.642 -0.247 1.00 63.31 C ATOM 321 O VAL A 21 -12.332 0.479 0.153 1.00 62.31 O ATOM 322 CB VAL A 21 -11.637 3.649 1.033 1.00 33.45 C ATOM 323 CG1 VAL A 21 -11.876 2.986 2.382 1.00 12.12 C ATOM 324 CG2 VAL A 21 -10.579 4.735 1.146 1.00 32.32 C ATOM 0 H VAL A 21 -10.986 4.241 -1.304 1.00 62.00 H new ATOM 0 HA VAL A 21 -10.365 2.044 0.351 1.00 60.23 H new ATOM 0 HB VAL A 21 -12.570 4.113 0.712 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -12.166 3.741 3.112 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -12.672 2.247 2.288 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -10.961 2.494 2.713 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -10.887 5.466 1.894 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -9.630 4.289 1.444 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -10.461 5.230 0.182 1.00 32.32 H new ATOM 334 N ASP A 22 -13.439 2.137 -0.890 1.00 14.51 N ATOM 335 CA ASP A 22 -14.616 1.322 -1.173 1.00 72.04 C ATOM 336 C ASP A 22 -15.459 1.950 -2.277 1.00 35.04 C ATOM 337 O ASP A 22 -15.101 2.991 -2.830 1.00 35.31 O ATOM 338 CB ASP A 22 -15.457 1.149 0.093 1.00 62.42 C ATOM 339 CG ASP A 22 -15.757 2.469 0.774 1.00 14.11 C ATOM 340 OD1 ASP A 22 -16.845 3.031 0.527 1.00 44.22 O ATOM 341 OD2 ASP A 22 -14.904 2.939 1.556 1.00 52.14 O1- ATOM 0 H ASP A 22 -13.501 3.098 -1.225 1.00 14.51 H new ATOM 0 HA ASP A 22 -14.278 0.343 -1.513 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -16.394 0.654 -0.162 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -14.930 0.496 0.789 1.00 62.42 H new ATOM 346 N ALA A 23 -16.580 1.311 -2.596 1.00 2.12 N ATOM 347 CA ALA A 23 -17.474 1.807 -3.634 1.00 14.43 C ATOM 348 C ALA A 23 -18.071 3.156 -3.246 1.00 10.12 C ATOM 349 O ALA A 23 -18.312 4.008 -4.100 1.00 2.51 O ATOM 350 CB ALA A 23 -18.579 0.798 -3.906 1.00 21.14 C ATOM 0 H ALA A 23 -16.890 0.448 -2.150 1.00 2.12 H new ATOM 0 HA ALA A 23 -16.891 1.945 -4.545 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -19.239 1.182 -4.684 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -18.139 -0.143 -4.236 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -19.152 0.631 -2.994 1.00 21.14 H new ATOM 356 N ALA A 24 -18.308 3.342 -1.951 1.00 41.32 N ATOM 357 CA ALA A 24 -18.874 4.588 -1.450 1.00 52.32 C ATOM 358 C ALA A 24 -17.833 5.701 -1.440 1.00 3.04 C ATOM 359 O ALA A 24 -18.121 6.840 -1.811 1.00 1.34 O ATOM 360 CB ALA A 24 -19.445 4.385 -0.054 1.00 11.32 C ATOM 0 H ALA A 24 -18.117 2.646 -1.231 1.00 41.32 H new ATOM 0 HA ALA A 24 -19.679 4.887 -2.121 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -19.864 5.324 0.308 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -20.228 3.627 -0.088 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -18.652 4.058 0.619 1.00 11.32 H new ATOM 366 N THR A 25 -16.619 5.367 -1.013 1.00 70.42 N ATOM 367 CA THR A 25 -15.535 6.338 -0.954 1.00 34.03 C ATOM 368 C THR A 25 -15.055 6.713 -2.351 1.00 61.00 C ATOM 369 O THR A 25 -14.921 7.893 -2.676 1.00 73.14 O ATOM 370 CB THR A 25 -14.342 5.800 -0.141 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.752 5.510 1.200 1.00 15.25 O ATOM 372 CG2 THR A 25 -13.202 6.807 -0.122 1.00 11.43 C ATOM 0 H THR A 25 -16.362 4.430 -0.703 1.00 70.42 H new ATOM 0 HA THR A 25 -15.932 7.224 -0.459 1.00 34.03 H new ATOM 0 HB THR A 25 -13.990 4.885 -0.618 1.00 5.30 H new ATOM 0 HG1 THR A 25 -14.522 4.583 1.419 1.00 15.25 H new ATOM 0 HG21 THR A 25 -12.371 6.405 0.458 1.00 11.43 H new ATOM 0 HG22 THR A 25 -12.872 7.002 -1.142 1.00 11.43 H new ATOM 0 HG23 THR A 25 -13.545 7.737 0.332 1.00 11.43 H new ATOM 380 N ALA A 26 -14.800 5.702 -3.176 1.00 54.42 N ATOM 381 CA ALA A 26 -14.337 5.926 -4.539 1.00 12.11 C ATOM 382 C ALA A 26 -15.384 6.676 -5.357 1.00 53.12 C ATOM 383 O ALA A 26 -15.053 7.378 -6.312 1.00 31.01 O ATOM 384 CB ALA A 26 -13.994 4.603 -5.205 1.00 51.23 C ATOM 0 H ALA A 26 -14.907 4.720 -2.923 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.438 6.541 -4.494 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.650 4.786 -6.223 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -13.207 4.105 -4.640 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -14.880 3.968 -5.231 1.00 51.23 H new ATOM 390 N GLU A 27 -16.648 6.521 -4.976 1.00 73.04 N ATOM 391 CA GLU A 27 -17.743 7.183 -5.676 1.00 71.40 C ATOM 392 C GLU A 27 -17.675 8.696 -5.486 1.00 11.11 C ATOM 393 O GLU A 27 -17.586 9.452 -6.453 1.00 0.04 O ATOM 394 CB GLU A 27 -19.090 6.655 -5.178 1.00 72.31 C ATOM 395 CG GLU A 27 -20.282 7.434 -5.707 1.00 42.04 C ATOM 396 CD GLU A 27 -20.638 8.620 -4.832 1.00 71.33 C ATOM 397 OE1 GLU A 27 -20.464 9.768 -5.292 1.00 10.02 O ATOM 398 OE2 GLU A 27 -21.090 8.401 -3.689 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.939 5.943 -4.187 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.646 6.963 -6.739 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -19.191 5.610 -5.470 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -19.102 6.684 -4.088 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -20.064 7.784 -6.716 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -21.143 6.769 -5.779 1.00 42.04 H new ATOM 405 N LYS A 28 -17.720 9.130 -4.230 1.00 10.01 N ATOM 406 CA LYS A 28 -17.664 10.552 -3.910 1.00 10.25 C ATOM 407 C LYS A 28 -16.399 11.187 -4.478 1.00 55.23 C ATOM 408 O LYS A 28 -16.408 12.345 -4.896 1.00 23.34 O ATOM 409 CB LYS A 28 -17.714 10.756 -2.394 1.00 24.34 C ATOM 410 CG LYS A 28 -16.604 10.037 -1.646 1.00 52.51 C ATOM 411 CD LYS A 28 -16.617 10.380 -0.166 1.00 61.24 C ATOM 412 CE LYS A 28 -15.212 10.381 0.418 1.00 2.13 C ATOM 413 NZ LYS A 28 -15.224 10.581 1.893 1.00 74.13 N1+ ATOM 0 H LYS A 28 -17.795 8.518 -3.418 1.00 10.01 H new ATOM 0 HA LYS A 28 -18.528 11.037 -4.364 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -17.655 11.823 -2.177 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -18.677 10.408 -2.021 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -16.717 8.960 -1.772 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -15.639 10.309 -2.075 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -17.073 11.360 -0.022 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -17.235 9.660 0.370 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -14.721 9.437 0.184 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -14.625 11.171 -0.051 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -14.248 10.575 2.252 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -15.670 11.494 2.116 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -15.763 9.814 2.343 1.00 74.13 H new ATOM 427 N VAL A 29 -15.312 10.423 -4.491 1.00 41.13 N ATOM 428 CA VAL A 29 -14.039 10.911 -5.010 1.00 14.40 C ATOM 429 C VAL A 29 -14.084 11.055 -6.527 1.00 73.51 C ATOM 430 O VAL A 29 -13.685 12.082 -7.076 1.00 24.14 O ATOM 431 CB VAL A 29 -12.880 9.971 -4.628 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.567 10.481 -5.204 1.00 72.20 C ATOM 433 CG2 VAL A 29 -12.788 9.825 -3.116 1.00 73.11 C ATOM 0 H VAL A 29 -15.287 9.463 -4.148 1.00 41.13 H new ATOM 0 HA VAL A 29 -13.867 11.889 -4.560 1.00 14.40 H new ATOM 0 HB VAL A 29 -13.078 8.987 -5.053 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -10.760 9.804 -4.924 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.640 10.528 -6.291 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -11.359 11.476 -4.811 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -11.964 9.158 -2.864 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -12.614 10.802 -2.666 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -13.721 9.410 -2.733 1.00 73.11 H new ATOM 443 N PHE A 30 -14.572 10.019 -7.200 1.00 31.13 N ATOM 444 CA PHE A 30 -14.669 10.029 -8.655 1.00 54.20 C ATOM 445 C PHE A 30 -15.690 11.061 -9.125 1.00 53.23 C ATOM 446 O PHE A 30 -15.604 11.575 -10.240 1.00 31.03 O ATOM 447 CB PHE A 30 -15.055 8.641 -9.172 1.00 40.11 C ATOM 448 CG PHE A 30 -13.875 7.748 -9.429 1.00 32.43 C ATOM 449 CD1 PHE A 30 -12.968 7.467 -8.420 1.00 21.02 C ATOM 450 CD2 PHE A 30 -13.673 7.190 -10.682 1.00 32.20 C ATOM 451 CE1 PHE A 30 -11.882 6.646 -8.654 1.00 24.24 C ATOM 452 CE2 PHE A 30 -12.588 6.368 -10.921 1.00 1.05 C ATOM 453 CZ PHE A 30 -11.691 6.097 -9.907 1.00 12.32 C ATOM 0 H PHE A 30 -14.907 9.161 -6.761 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.693 10.300 -9.057 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.712 8.162 -8.447 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -15.625 8.751 -10.095 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -13.112 7.895 -7.439 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -14.371 7.400 -11.479 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -11.183 6.434 -7.858 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -12.442 5.938 -11.901 1.00 1.05 H new ATOM 0 HZ PHE A 30 -10.841 5.457 -10.093 1.00 12.32 H new ATOM 463 N LYS A 31 -16.659 11.360 -8.265 1.00 3.11 N ATOM 464 CA LYS A 31 -17.698 12.330 -8.590 1.00 43.23 C ATOM 465 C LYS A 31 -17.119 13.738 -8.676 1.00 44.53 C ATOM 466 O LYS A 31 -17.557 14.551 -9.490 1.00 34.13 O ATOM 467 CB LYS A 31 -18.810 12.288 -7.539 1.00 74.45 C ATOM 468 CG LYS A 31 -19.894 13.329 -7.759 1.00 54.22 C ATOM 469 CD LYS A 31 -19.788 14.464 -6.755 1.00 4.42 C ATOM 470 CE LYS A 31 -20.611 14.182 -5.507 1.00 24.34 C ATOM 471 NZ LYS A 31 -20.032 14.837 -4.301 1.00 73.33 N1+ ATOM 0 H LYS A 31 -16.746 10.944 -7.338 1.00 3.11 H new ATOM 0 HA LYS A 31 -18.115 12.067 -9.562 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -19.264 11.297 -7.542 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -18.371 12.435 -6.552 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -19.817 13.728 -8.770 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -20.874 12.859 -7.676 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -18.744 14.610 -6.478 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -20.129 15.391 -7.215 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -21.631 14.535 -5.657 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -20.667 13.106 -5.344 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -20.621 14.621 -3.472 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -19.068 14.482 -4.142 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -20.002 15.866 -4.446 1.00 73.33 H new ATOM 485 N GLN A 32 -16.131 14.020 -7.832 1.00 54.40 N ATOM 486 CA GLN A 32 -15.492 15.330 -7.814 1.00 54.13 C ATOM 487 C GLN A 32 -14.338 15.387 -8.811 1.00 51.02 C ATOM 488 O GLN A 32 -13.927 16.466 -9.239 1.00 60.30 O ATOM 489 CB GLN A 32 -14.983 15.654 -6.409 1.00 62.04 C ATOM 490 CG GLN A 32 -14.098 16.889 -6.352 1.00 65.45 C ATOM 491 CD GLN A 32 -13.572 17.166 -4.957 1.00 3.31 C ATOM 492 OE1 GLN A 32 -13.638 18.295 -4.469 1.00 21.30 O ATOM 493 NE2 GLN A 32 -13.045 16.134 -4.308 1.00 53.31 N ATOM 0 H GLN A 32 -15.756 13.359 -7.152 1.00 54.40 H new ATOM 0 HA GLN A 32 -16.236 16.072 -8.103 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -15.837 15.798 -5.747 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -14.424 14.799 -6.028 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -13.258 16.761 -7.034 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -14.663 17.753 -6.701 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -13.011 15.216 -4.751 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -12.674 16.259 -3.366 1.00 53.31 H new ATOM 502 N TYR A 33 -13.821 14.220 -9.177 1.00 2.51 N ATOM 503 CA TYR A 33 -12.714 14.137 -10.121 1.00 11.02 C ATOM 504 C TYR A 33 -13.030 14.905 -11.401 1.00 42.13 C ATOM 505 O TYR A 33 -12.315 15.837 -11.772 1.00 63.24 O ATOM 506 CB TYR A 33 -12.407 12.675 -10.454 1.00 15.35 C ATOM 507 CG TYR A 33 -11.027 12.233 -10.024 1.00 61.10 C ATOM 508 CD1 TYR A 33 -9.904 12.987 -10.343 1.00 41.15 C ATOM 509 CD2 TYR A 33 -10.845 11.062 -9.299 1.00 53.51 C ATOM 510 CE1 TYR A 33 -8.641 12.587 -9.953 1.00 23.03 C ATOM 511 CE2 TYR A 33 -9.586 10.654 -8.903 1.00 50.10 C ATOM 512 CZ TYR A 33 -8.487 11.420 -9.233 1.00 54.23 C ATOM 513 OH TYR A 33 -7.230 11.017 -8.841 1.00 42.34 O ATOM 0 H TYR A 33 -14.151 13.318 -8.834 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.839 14.588 -9.654 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -13.150 12.038 -9.973 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -12.508 12.527 -11.529 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -10.021 13.901 -10.906 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -11.703 10.460 -9.040 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -7.779 13.184 -10.210 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -9.463 9.741 -8.339 1.00 50.10 H new ATOM 0 HH TYR A 33 -7.297 10.176 -8.342 1.00 42.34 H new ATOM 523 N PHE A 34 -14.106 14.508 -12.071 1.00 42.53 N ATOM 524 CA PHE A 34 -14.518 15.158 -13.310 1.00 12.11 C ATOM 525 C PHE A 34 -15.129 16.527 -13.028 1.00 72.21 C ATOM 526 O PHE A 34 -15.131 17.407 -13.888 1.00 45.01 O ATOM 527 CB PHE A 34 -15.524 14.283 -14.060 1.00 1.31 C ATOM 528 CG PHE A 34 -16.914 14.346 -13.492 1.00 2.03 C ATOM 529 CD1 PHE A 34 -17.317 13.453 -12.513 1.00 62.13 C ATOM 530 CD2 PHE A 34 -17.816 15.297 -13.939 1.00 32.51 C ATOM 531 CE1 PHE A 34 -18.595 13.508 -11.989 1.00 32.44 C ATOM 532 CE2 PHE A 34 -19.095 15.358 -13.418 1.00 32.40 C ATOM 533 CZ PHE A 34 -19.485 14.461 -12.443 1.00 11.44 C ATOM 0 H PHE A 34 -14.709 13.739 -11.777 1.00 42.53 H new ATOM 0 HA PHE A 34 -13.633 15.295 -13.931 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -15.553 14.591 -15.105 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -15.179 13.249 -14.042 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -16.625 12.705 -12.155 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -17.517 15.999 -14.703 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -18.897 12.806 -11.225 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -19.788 16.106 -13.773 1.00 32.40 H new ATOM 0 HZ PHE A 34 -20.485 14.505 -12.036 1.00 11.44 H new ATOM 543 N ASN A 35 -15.649 16.699 -11.817 1.00 73.45 N ATOM 544 CA ASN A 35 -16.265 17.960 -11.421 1.00 33.25 C ATOM 545 C ASN A 35 -15.295 19.122 -11.610 1.00 1.54 C ATOM 546 O ASN A 35 -15.709 20.261 -11.823 1.00 24.15 O ATOM 547 CB ASN A 35 -16.721 17.894 -9.962 1.00 33.43 C ATOM 548 CG ASN A 35 -17.337 19.196 -9.488 1.00 42.23 C ATOM 549 OD1 ASN A 35 -16.788 19.875 -8.620 1.00 2.52 O ATOM 550 ND2 ASN A 35 -18.482 19.551 -10.059 1.00 32.14 N ATOM 0 H ASN A 35 -15.656 15.981 -11.093 1.00 73.45 H new ATOM 0 HA ASN A 35 -17.133 18.127 -12.058 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -17.447 17.089 -9.847 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -15.869 17.647 -9.329 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -18.943 20.418 -9.782 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -18.901 18.957 -10.775 1.00 32.14 H new ATOM 557 N ASP A 36 -14.003 18.825 -11.531 1.00 44.34 N ATOM 558 CA ASP A 36 -12.973 19.845 -11.696 1.00 21.30 C ATOM 559 C ASP A 36 -12.700 20.108 -13.174 1.00 70.33 C ATOM 560 O ASP A 36 -12.272 21.198 -13.550 1.00 55.04 O ATOM 561 CB ASP A 36 -11.682 19.414 -10.996 1.00 43.24 C ATOM 562 CG ASP A 36 -10.518 20.332 -11.312 1.00 4.41 C ATOM 563 OD1 ASP A 36 -9.384 19.826 -11.450 1.00 2.20 O ATOM 564 OD2 ASP A 36 -10.740 21.555 -11.422 1.00 61.40 O1- ATOM 0 H ASP A 36 -13.643 17.887 -11.354 1.00 44.34 H new ATOM 0 HA ASP A 36 -13.334 20.768 -11.242 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -11.845 19.396 -9.918 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -11.431 18.397 -11.297 1.00 43.24 H new ATOM 569 N ASN A 37 -12.952 19.103 -14.005 1.00 62.30 N ATOM 570 CA ASN A 37 -12.732 19.227 -15.442 1.00 65.45 C ATOM 571 C ASN A 37 -13.784 20.131 -16.077 1.00 70.24 C ATOM 572 O ASN A 37 -13.599 20.633 -17.185 1.00 53.41 O ATOM 573 CB ASN A 37 -12.763 17.848 -16.104 1.00 52.22 C ATOM 574 CG ASN A 37 -12.310 17.890 -17.550 1.00 53.40 C ATOM 575 OD1 ASN A 37 -13.008 18.420 -18.415 1.00 51.53 O ATOM 576 ND2 ASN A 37 -11.136 17.330 -17.820 1.00 45.32 N ATOM 0 H ASN A 37 -13.308 18.194 -13.709 1.00 62.30 H new ATOM 0 HA ASN A 37 -11.751 19.676 -15.597 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -12.123 17.165 -15.545 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.775 17.447 -16.055 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -10.780 17.328 -18.776 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -10.591 16.902 -17.072 1.00 45.32 H new ATOM 583 N GLY A 38 -14.889 20.336 -15.366 1.00 54.05 N ATOM 584 CA GLY A 38 -15.953 21.180 -15.876 1.00 5.14 C ATOM 585 C GLY A 38 -16.759 20.502 -16.965 1.00 54.24 C ATOM 586 O GLY A 38 -17.109 21.127 -17.967 1.00 71.03 O ATOM 0 H GLY A 38 -15.066 19.932 -14.446 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -16.616 21.458 -15.057 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -15.525 22.103 -16.267 1.00 5.14 H new ATOM 590 N ILE A 39 -17.053 19.221 -16.772 1.00 60.34 N ATOM 591 CA ILE A 39 -17.823 18.459 -17.747 1.00 44.40 C ATOM 592 C ILE A 39 -19.320 18.648 -17.536 1.00 2.10 C ATOM 593 O ILE A 39 -19.827 18.484 -16.425 1.00 10.14 O ATOM 594 CB ILE A 39 -17.491 16.957 -17.676 1.00 24.24 C ATOM 595 CG1 ILE A 39 -16.000 16.729 -17.932 1.00 3.03 C ATOM 596 CG2 ILE A 39 -18.331 16.180 -18.679 1.00 53.24 C ATOM 597 CD1 ILE A 39 -15.527 17.264 -19.265 1.00 35.53 C ATOM 0 H ILE A 39 -16.770 18.689 -15.949 1.00 60.34 H new ATOM 0 HA ILE A 39 -17.548 18.838 -18.731 1.00 44.40 H new ATOM 0 HB ILE A 39 -17.728 16.595 -16.676 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -15.426 17.203 -17.135 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -15.791 15.660 -17.884 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -18.084 15.120 -18.616 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -19.388 16.321 -18.454 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -18.123 16.542 -19.686 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -14.461 17.067 -19.378 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -16.074 16.772 -20.069 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -15.704 18.339 -19.309 1.00 35.53 H new ATOM 609 N ASP A 40 -20.025 18.993 -18.608 1.00 20.35 N ATOM 610 CA ASP A 40 -21.467 19.201 -18.540 1.00 53.35 C ATOM 611 C ASP A 40 -22.214 18.058 -19.221 1.00 4.11 C ATOM 612 O ASP A 40 -21.968 17.749 -20.386 1.00 0.33 O ATOM 613 CB ASP A 40 -21.841 20.533 -19.195 1.00 31.23 C ATOM 614 CG ASP A 40 -23.340 20.692 -19.364 1.00 31.21 C ATOM 615 OD1 ASP A 40 -24.029 20.932 -18.350 1.00 21.22 O ATOM 616 OD2 ASP A 40 -23.823 20.579 -20.510 1.00 71.32 O1- ATOM 0 H ASP A 40 -19.622 19.134 -19.534 1.00 20.35 H new ATOM 0 HA ASP A 40 -21.758 19.226 -17.490 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -21.457 21.354 -18.589 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -21.358 20.604 -20.170 1.00 31.23 H new ATOM 621 N GLY A 41 -23.128 17.434 -18.484 1.00 55.40 N ATOM 622 CA GLY A 41 -23.896 16.331 -19.033 1.00 14.51 C ATOM 623 C GLY A 41 -24.518 15.466 -17.955 1.00 22.14 C ATOM 624 O GLY A 41 -24.900 15.961 -16.896 1.00 52.24 O ATOM 0 H GLY A 41 -23.350 17.672 -17.517 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -24.682 16.725 -19.677 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -23.248 15.717 -19.659 1.00 14.51 H new ATOM 628 N GLU A 42 -24.618 14.168 -18.226 1.00 22.23 N ATOM 629 CA GLU A 42 -25.200 13.232 -17.271 1.00 24.32 C ATOM 630 C GLU A 42 -24.116 12.581 -16.417 1.00 40.41 C ATOM 631 O GLU A 42 -23.310 11.794 -16.913 1.00 44.00 O ATOM 632 CB GLU A 42 -26.003 12.155 -18.004 1.00 74.13 C ATOM 633 CG GLU A 42 -27.000 11.430 -17.116 1.00 15.41 C ATOM 634 CD GLU A 42 -27.923 10.516 -17.899 1.00 64.42 C ATOM 635 OE1 GLU A 42 -27.710 10.366 -19.121 1.00 3.52 O ATOM 636 OE2 GLU A 42 -28.856 9.952 -17.292 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.304 13.741 -19.098 1.00 22.23 H new ATOM 0 HA GLU A 42 -25.868 13.790 -16.615 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -26.537 12.615 -18.836 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.313 11.427 -18.431 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -26.460 10.844 -16.373 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -27.596 12.163 -16.572 1.00 15.41 H new ATOM 643 N TRP A 43 -24.102 12.917 -15.132 1.00 74.03 N ATOM 644 CA TRP A 43 -23.117 12.365 -14.209 1.00 72.23 C ATOM 645 C TRP A 43 -23.760 11.354 -13.267 1.00 53.32 C ATOM 646 O TRP A 43 -24.663 11.690 -12.500 1.00 73.03 O ATOM 647 CB TRP A 43 -22.461 13.487 -13.402 1.00 52.43 C ATOM 648 CG TRP A 43 -23.447 14.451 -12.814 1.00 72.22 C ATOM 649 CD1 TRP A 43 -23.984 15.549 -13.424 1.00 3.11 C ATOM 650 CD2 TRP A 43 -24.011 14.403 -11.499 1.00 61.32 C ATOM 651 NE1 TRP A 43 -24.848 16.187 -12.567 1.00 72.22 N ATOM 652 CE2 TRP A 43 -24.883 15.504 -11.381 1.00 75.21 C ATOM 653 CE3 TRP A 43 -23.868 13.537 -10.412 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -25.605 15.759 -10.218 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -24.585 13.793 -9.258 1.00 63.13 C ATOM 656 CH2 TRP A 43 -25.445 14.895 -9.168 1.00 31.13 C ATOM 0 H TRP A 43 -24.761 13.569 -14.706 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.354 11.853 -14.794 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.869 13.049 -12.599 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.771 14.032 -14.046 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.762 15.869 -14.432 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -25.377 17.032 -12.780 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -23.209 12.683 -10.472 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -26.268 16.609 -10.147 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -24.480 13.131 -8.411 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -25.992 15.066 -8.253 1.00 31.13 H new ATOM 667 N THR A 44 -23.289 10.112 -13.328 1.00 63.42 N ATOM 668 CA THR A 44 -23.819 9.051 -12.480 1.00 74.13 C ATOM 669 C THR A 44 -22.837 7.890 -12.375 1.00 30.20 C ATOM 670 O THR A 44 -21.918 7.766 -13.185 1.00 74.04 O ATOM 671 CB THR A 44 -25.164 8.524 -13.015 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.918 9.598 -13.587 1.00 32.24 O ATOM 673 CG2 THR A 44 -25.969 7.870 -11.903 1.00 35.45 C ATOM 0 H THR A 44 -22.542 9.816 -13.956 1.00 63.42 H new ATOM 0 HA THR A 44 -23.974 9.483 -11.491 1.00 74.13 H new ATOM 0 HB THR A 44 -24.958 7.777 -13.781 1.00 73.40 H new ATOM 0 HG1 THR A 44 -25.844 10.390 -13.015 1.00 32.24 H new ATOM 0 HG21 THR A 44 -26.915 7.505 -12.304 1.00 35.45 H new ATOM 0 HG22 THR A 44 -25.405 7.035 -11.488 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.165 8.600 -11.118 1.00 35.45 H new ATOM 681 N TYR A 45 -23.038 7.040 -11.374 1.00 54.15 N ATOM 682 CA TYR A 45 -22.169 5.889 -11.162 1.00 42.10 C ATOM 683 C TYR A 45 -22.845 4.603 -11.627 1.00 71.14 C ATOM 684 O TYR A 45 -23.978 4.312 -11.245 1.00 24.54 O ATOM 685 CB TYR A 45 -21.790 5.774 -9.685 1.00 34.31 C ATOM 686 CG TYR A 45 -22.980 5.780 -8.753 1.00 43.04 C ATOM 687 CD1 TYR A 45 -23.481 6.971 -8.240 1.00 14.35 C ATOM 688 CD2 TYR A 45 -23.605 4.594 -8.383 1.00 20.21 C ATOM 689 CE1 TYR A 45 -24.568 6.979 -7.388 1.00 10.11 C ATOM 690 CE2 TYR A 45 -24.693 4.594 -7.532 1.00 25.54 C ATOM 691 CZ TYR A 45 -25.171 5.790 -7.038 1.00 41.33 C ATOM 692 OH TYR A 45 -26.254 5.794 -6.189 1.00 2.25 O ATOM 0 H TYR A 45 -23.796 7.127 -10.696 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.264 6.036 -11.752 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -21.225 4.854 -9.534 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -21.129 6.600 -9.423 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -23.013 7.905 -8.512 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -23.233 3.656 -8.768 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -24.944 7.913 -6.998 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -25.166 3.664 -7.255 1.00 25.54 H new ATOM 0 HH TYR A 45 -26.560 4.874 -6.045 1.00 2.25 H new ATOM 702 N ASP A 46 -22.141 3.837 -12.454 1.00 32.11 N ATOM 703 CA ASP A 46 -22.671 2.581 -12.970 1.00 22.14 C ATOM 704 C ASP A 46 -22.490 1.457 -11.955 1.00 62.51 C ATOM 705 O ASP A 46 -21.393 0.921 -11.796 1.00 34.35 O ATOM 706 CB ASP A 46 -21.981 2.214 -14.285 1.00 13.44 C ATOM 707 CG ASP A 46 -22.764 1.191 -15.083 1.00 75.02 C ATOM 708 OD1 ASP A 46 -22.255 0.739 -16.132 1.00 21.21 O ATOM 709 OD2 ASP A 46 -23.886 0.841 -14.661 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.202 4.064 -12.781 1.00 32.11 H new ATOM 0 HA ASP A 46 -23.738 2.713 -13.153 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -21.847 3.114 -14.885 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -20.986 1.821 -14.073 1.00 13.44 H new ATOM 714 N ASP A 47 -23.573 1.105 -11.271 1.00 64.12 N ATOM 715 CA ASP A 47 -23.534 0.044 -10.270 1.00 34.13 C ATOM 716 C ASP A 47 -23.189 -1.296 -10.913 1.00 51.31 C ATOM 717 O ASP A 47 -22.719 -2.215 -10.242 1.00 32.42 O ATOM 718 CB ASP A 47 -24.878 -0.054 -9.547 1.00 13.34 C ATOM 719 CG ASP A 47 -26.051 -0.091 -10.507 1.00 25.23 C ATOM 720 OD1 ASP A 47 -26.476 0.990 -10.967 1.00 22.50 O ATOM 721 OD2 ASP A 47 -26.542 -1.200 -10.800 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.489 1.538 -11.391 1.00 64.12 H new ATOM 0 HA ASP A 47 -22.758 0.290 -9.545 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -24.890 -0.952 -8.929 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -24.989 0.797 -8.875 1.00 13.34 H new ATOM 726 N ALA A 48 -23.427 -1.400 -12.216 1.00 3.34 N ATOM 727 CA ALA A 48 -23.140 -2.626 -12.949 1.00 34.15 C ATOM 728 C ALA A 48 -21.711 -3.097 -12.697 1.00 2.20 C ATOM 729 O ALA A 48 -21.483 -4.050 -11.953 1.00 13.04 O ATOM 730 CB ALA A 48 -23.374 -2.419 -14.439 1.00 54.35 C ATOM 0 H ALA A 48 -23.818 -0.650 -12.786 1.00 3.34 H new ATOM 0 HA ALA A 48 -23.818 -3.400 -12.590 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -23.155 -3.343 -14.974 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -24.414 -2.139 -14.609 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -22.721 -1.626 -14.803 1.00 54.35 H new ATOM 736 N THR A 49 -20.752 -2.421 -13.322 1.00 23.03 N ATOM 737 CA THR A 49 -19.346 -2.771 -13.167 1.00 44.42 C ATOM 738 C THR A 49 -18.578 -1.659 -12.460 1.00 24.42 C ATOM 739 O THR A 49 -17.362 -1.536 -12.612 1.00 72.25 O ATOM 740 CB THR A 49 -18.683 -3.052 -14.528 1.00 65.43 C ATOM 741 OG1 THR A 49 -18.490 -1.825 -15.241 1.00 3.21 O ATOM 742 CG2 THR A 49 -19.534 -3.999 -15.359 1.00 35.54 C ATOM 0 H THR A 49 -20.924 -1.628 -13.940 1.00 23.03 H new ATOM 0 HA THR A 49 -19.311 -3.676 -12.561 1.00 44.42 H new ATOM 0 HB THR A 49 -17.717 -3.522 -14.347 1.00 65.43 H new ATOM 0 HG1 THR A 49 -18.066 -2.012 -16.105 1.00 3.21 H new ATOM 0 HG21 THR A 49 -19.045 -4.183 -16.316 1.00 35.54 H new ATOM 0 HG22 THR A 49 -19.655 -4.942 -14.826 1.00 35.54 H new ATOM 0 HG23 THR A 49 -20.513 -3.552 -15.531 1.00 35.54 H new ATOM 750 N LYS A 50 -19.294 -0.851 -11.686 1.00 22.21 N ATOM 751 CA LYS A 50 -18.681 0.251 -10.954 1.00 54.01 C ATOM 752 C LYS A 50 -17.843 1.122 -11.884 1.00 13.24 C ATOM 753 O LYS A 50 -16.737 1.538 -11.534 1.00 60.42 O ATOM 754 CB LYS A 50 -17.808 -0.288 -9.818 1.00 74.11 C ATOM 755 CG LYS A 50 -18.604 -0.854 -8.654 1.00 70.41 C ATOM 756 CD LYS A 50 -19.133 -2.244 -8.964 1.00 60.23 C ATOM 757 CE LYS A 50 -19.712 -2.909 -7.724 1.00 12.31 C ATOM 758 NZ LYS A 50 -18.646 -3.351 -6.784 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.301 -0.939 -11.549 1.00 22.21 H new ATOM 0 HA LYS A 50 -19.478 0.863 -10.532 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -17.154 -1.066 -10.212 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.166 0.514 -9.453 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -17.973 -0.893 -7.766 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -19.437 -0.190 -8.424 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -19.900 -2.179 -9.735 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -18.328 -2.859 -9.366 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -20.379 -2.212 -7.216 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -20.314 -3.768 -8.020 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -19.061 -3.959 -6.049 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -17.922 -3.884 -7.306 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -18.209 -2.519 -6.339 1.00 22.44 H new ATOM 772 N THR A 51 -18.375 1.398 -13.069 1.00 5.13 N ATOM 773 CA THR A 51 -17.677 2.221 -14.049 1.00 62.03 C ATOM 774 C THR A 51 -18.388 3.553 -14.255 1.00 61.41 C ATOM 775 O THR A 51 -19.489 3.604 -14.801 1.00 75.14 O ATOM 776 CB THR A 51 -17.560 1.500 -15.406 1.00 12.24 C ATOM 777 OG1 THR A 51 -16.840 0.272 -15.248 1.00 41.30 O ATOM 778 CG2 THR A 51 -16.853 2.380 -16.426 1.00 45.45 C ATOM 0 H THR A 51 -19.289 1.063 -13.375 1.00 5.13 H new ATOM 0 HA THR A 51 -16.677 2.403 -13.654 1.00 62.03 H new ATOM 0 HB THR A 51 -18.566 1.287 -15.768 1.00 12.24 H new ATOM 0 HG1 THR A 51 -17.474 -0.464 -15.119 1.00 41.30 H new ATOM 0 HG21 THR A 51 -16.782 1.851 -17.376 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.418 3.301 -16.566 1.00 45.45 H new ATOM 0 HG23 THR A 51 -15.852 2.619 -16.068 1.00 45.45 H new ATOM 786 N PHE A 52 -17.749 4.632 -13.812 1.00 75.33 N ATOM 787 CA PHE A 52 -18.321 5.967 -13.948 1.00 62.31 C ATOM 788 C PHE A 52 -18.265 6.439 -15.398 1.00 33.05 C ATOM 789 O PHE A 52 -17.187 6.652 -15.953 1.00 14.21 O ATOM 790 CB PHE A 52 -17.578 6.957 -13.048 1.00 44.53 C ATOM 791 CG PHE A 52 -18.349 8.217 -12.777 1.00 0.11 C ATOM 792 CD1 PHE A 52 -18.044 9.390 -13.447 1.00 32.13 C ATOM 793 CD2 PHE A 52 -19.379 8.228 -11.851 1.00 52.53 C ATOM 794 CE1 PHE A 52 -18.752 10.551 -13.200 1.00 70.23 C ATOM 795 CE2 PHE A 52 -20.091 9.385 -11.599 1.00 42.45 C ATOM 796 CZ PHE A 52 -19.776 10.549 -12.274 1.00 22.23 C ATOM 0 H PHE A 52 -16.837 4.608 -13.357 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.366 5.920 -13.641 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.347 6.471 -12.100 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.627 7.216 -13.514 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -17.243 9.398 -14.171 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -19.629 7.321 -11.320 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -18.505 11.459 -13.731 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -20.893 9.380 -10.875 1.00 42.45 H new ATOM 0 HZ PHE A 52 -20.330 11.455 -12.078 1.00 22.23 H new ATOM 806 N THR A 53 -19.435 6.599 -16.007 1.00 44.51 N ATOM 807 CA THR A 53 -19.521 7.043 -17.393 1.00 4.44 C ATOM 808 C THR A 53 -20.428 8.261 -17.525 1.00 31.34 C ATOM 809 O THR A 53 -21.611 8.205 -17.186 1.00 4.23 O ATOM 810 CB THR A 53 -20.048 5.923 -18.310 1.00 54.11 C ATOM 811 OG1 THR A 53 -19.295 4.724 -18.101 1.00 65.42 O ATOM 812 CG2 THR A 53 -19.961 6.335 -19.772 1.00 60.43 C ATOM 0 H THR A 53 -20.337 6.428 -15.562 1.00 44.51 H new ATOM 0 HA THR A 53 -18.511 7.311 -17.702 1.00 4.44 H new ATOM 0 HB THR A 53 -21.094 5.742 -18.062 1.00 54.11 H new ATOM 0 HG1 THR A 53 -19.637 4.016 -18.686 1.00 65.42 H new ATOM 0 HG21 THR A 53 -20.339 5.528 -20.400 1.00 60.43 H new ATOM 0 HG22 THR A 53 -20.560 7.231 -19.934 1.00 60.43 H new ATOM 0 HG23 THR A 53 -18.922 6.541 -20.031 1.00 60.43 H new ATOM 820 N ILE A 54 -19.867 9.359 -18.019 1.00 75.01 N ATOM 821 CA ILE A 54 -20.626 10.591 -18.196 1.00 65.32 C ATOM 822 C ILE A 54 -21.197 10.686 -19.606 1.00 75.20 C ATOM 823 O ILE A 54 -20.495 10.450 -20.591 1.00 23.01 O ATOM 824 CB ILE A 54 -19.758 11.833 -17.921 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.135 11.749 -16.527 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.587 13.101 -18.062 1.00 72.34 C ATOM 827 CD1 ILE A 54 -18.246 12.925 -16.189 1.00 12.11 C ATOM 0 H ILE A 54 -18.890 9.421 -18.304 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.444 10.564 -17.476 1.00 65.32 H new ATOM 0 HB ILE A 54 -18.954 11.865 -18.656 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -19.931 11.681 -15.786 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -18.552 10.831 -16.453 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -19.959 13.970 -17.865 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -20.986 13.164 -19.074 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -21.410 13.079 -17.348 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -17.839 12.797 -15.186 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.428 12.981 -16.908 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -18.829 13.845 -16.230 1.00 12.11 H new ATOM 839 N THR A 55 -22.477 11.034 -19.699 1.00 63.33 N ATOM 840 CA THR A 55 -23.143 11.161 -20.989 1.00 22.45 C ATOM 841 C THR A 55 -23.595 12.596 -21.236 1.00 22.32 C ATOM 842 O THR A 55 -24.630 13.025 -20.726 1.00 1.22 O ATOM 843 CB THR A 55 -24.363 10.227 -21.086 1.00 44.25 C ATOM 844 OG1 THR A 55 -24.663 9.676 -19.798 1.00 21.34 O ATOM 845 CG2 THR A 55 -24.107 9.101 -22.076 1.00 31.54 C ATOM 0 H THR A 55 -23.073 11.233 -18.896 1.00 63.33 H new ATOM 0 HA THR A 55 -22.415 10.876 -21.749 1.00 22.45 H new ATOM 0 HB THR A 55 -25.212 10.813 -21.438 1.00 44.25 H new ATOM 0 HG1 THR A 55 -25.441 9.085 -19.868 1.00 21.34 H new ATOM 0 HG21 THR A 55 -24.983 8.455 -22.127 1.00 31.54 H new ATOM 0 HG22 THR A 55 -23.909 9.521 -23.062 1.00 31.54 H new ATOM 0 HG23 THR A 55 -23.245 8.519 -21.750 1.00 31.54 H new ATOM 853 N GLU A 56 -22.814 13.332 -22.019 1.00 43.31 N ATOM 854 CA GLU A 56 -23.135 14.719 -22.332 1.00 5.13 C ATOM 855 C GLU A 56 -23.970 14.810 -23.607 1.00 2.24 C ATOM 856 O GLU A 56 -23.445 15.086 -24.685 1.00 43.14 O ATOM 857 CB GLU A 56 -21.854 15.541 -22.489 1.00 72.24 C ATOM 858 CG GLU A 56 -20.826 15.279 -21.400 1.00 20.14 C ATOM 859 CD GLU A 56 -19.925 14.103 -21.720 1.00 52.32 C ATOM 860 OE1 GLU A 56 -19.000 14.271 -22.543 1.00 72.23 O ATOM 861 OE2 GLU A 56 -20.144 13.014 -21.148 1.00 35.02 O1- ATOM 0 H GLU A 56 -21.954 12.991 -22.449 1.00 43.31 H new ATOM 0 HA GLU A 56 -23.719 15.125 -21.506 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -21.408 15.321 -23.459 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -22.110 16.601 -22.488 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -20.216 16.171 -21.259 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -21.340 15.092 -20.457 1.00 20.14 H new