USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 421 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 THR OG1 : rot -56:sc= -0.138 USER MOD Set 1.2: A 61 THR OG1 : rot 180:sc= -0.288 USER MOD Set 2.1: A 57 THR OG1 : rot -85:sc= 0.32 USER MOD Set 2.2: A 59 THR OG1 : rot 180:sc= 0.304 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00893 X(o=-0.0089,f=-0.19) USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= -0.285 (180deg=-1.3) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 21 LYS NZ :NH3+ 132:sc= -0.118 (180deg=-0.518) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -150:sc= 0.0014 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= -0.344 K(o=-0.34,f=-2) USER MOD Single : A 45 ASN : amide:sc= -0.161 K(o=-0.16,f=-0.77) USER MOD Single : A 53 TYR OH : rot 72:sc= 0.00168 USER MOD Single : A 58 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00747) USER MOD Single : A 63 THR OG1 : rot 28:sc= 0.0689 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -9.276 -19.510 1.329 1.00 25.22 N ATOM 2 CA MET A 9 -9.952 -19.972 2.536 1.00 55.22 C ATOM 3 C MET A 9 -10.474 -18.794 3.352 1.00 2.22 C ATOM 4 O MET A 9 -9.833 -17.745 3.429 1.00 44.42 O ATOM 5 CB MET A 9 -9.000 -20.815 3.387 1.00 70.33 C ATOM 6 CG MET A 9 -8.568 -22.109 2.717 1.00 65.01 C ATOM 7 SD MET A 9 -9.712 -23.468 3.028 1.00 62.51 S ATOM 8 CE MET A 9 -9.103 -24.694 1.873 1.00 44.12 C ATOM 0 HA MET A 9 -10.801 -20.586 2.235 1.00 55.22 H new ATOM 0 HB2 MET A 9 -8.115 -20.224 3.621 1.00 70.33 H new ATOM 0 HB3 MET A 9 -9.485 -21.051 4.334 1.00 70.33 H new ATOM 0 HG2 MET A 9 -8.486 -21.947 1.642 1.00 65.01 H new ATOM 0 HG3 MET A 9 -7.576 -22.385 3.075 1.00 65.01 H new ATOM 0 HE1 MET A 9 -9.710 -25.596 1.946 1.00 44.12 H new ATOM 0 HE2 MET A 9 -9.161 -24.299 0.859 1.00 44.12 H new ATOM 0 HE3 MET A 9 -8.067 -24.934 2.110 1.00 44.12 H new ATOM 18 N THR A 10 -11.643 -18.973 3.960 1.00 45.20 N ATOM 19 CA THR A 10 -12.252 -17.925 4.769 1.00 61.31 C ATOM 20 C THR A 10 -12.133 -18.238 6.255 1.00 34.02 C ATOM 21 O THR A 10 -12.514 -19.318 6.705 1.00 71.22 O ATOM 22 CB THR A 10 -13.738 -17.734 4.413 1.00 42.22 C ATOM 23 OG1 THR A 10 -13.874 -17.427 3.021 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.356 -16.620 5.247 1.00 3.24 C ATOM 0 H THR A 10 -12.187 -19.834 3.907 1.00 45.20 H new ATOM 0 HA THR A 10 -11.712 -17.003 4.551 1.00 61.31 H new ATOM 0 HB THR A 10 -14.263 -18.664 4.632 1.00 42.22 H new ATOM 0 HG1 THR A 10 -14.822 -17.309 2.803 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.406 -16.504 4.978 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.278 -16.871 6.305 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.827 -15.686 5.056 1.00 3.24 H new ATOM 32 N PHE A 11 -11.601 -17.285 7.015 1.00 45.22 N ATOM 33 CA PHE A 11 -11.431 -17.460 8.453 1.00 71.20 C ATOM 34 C PHE A 11 -12.265 -16.444 9.227 1.00 71.13 C ATOM 35 O PHE A 11 -12.828 -15.514 8.647 1.00 43.45 O ATOM 36 CB PHE A 11 -9.956 -17.321 8.834 1.00 21.33 C ATOM 37 CG PHE A 11 -9.213 -18.627 8.843 1.00 74.31 C ATOM 38 CD1 PHE A 11 -8.213 -18.877 7.917 1.00 70.32 C ATOM 39 CD2 PHE A 11 -9.516 -19.605 9.777 1.00 43.32 C ATOM 40 CE1 PHE A 11 -7.528 -20.077 7.923 1.00 3.44 C ATOM 41 CE2 PHE A 11 -8.834 -20.807 9.788 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.839 -21.044 8.859 1.00 4.11 C ATOM 0 H PHE A 11 -11.281 -16.384 6.659 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.774 -18.461 8.715 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.471 -16.641 8.134 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.886 -16.865 9.822 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -7.966 -18.125 7.182 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -10.294 -19.426 10.504 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -6.750 -20.259 7.196 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -9.079 -21.560 10.522 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.306 -21.983 8.865 1.00 4.11 H new ATOM 52 N LYS A 12 -12.342 -16.629 10.540 1.00 2.21 N ATOM 53 CA LYS A 12 -13.107 -15.729 11.396 1.00 21.43 C ATOM 54 C LYS A 12 -12.315 -15.364 12.647 1.00 33.24 C ATOM 55 O LYS A 12 -11.988 -16.228 13.463 1.00 44.41 O ATOM 56 CB LYS A 12 -14.436 -16.376 11.793 1.00 14.14 C ATOM 57 CG LYS A 12 -15.469 -15.383 12.300 1.00 54.40 C ATOM 58 CD LYS A 12 -16.577 -16.079 13.072 1.00 33.22 C ATOM 59 CE LYS A 12 -17.836 -15.226 13.128 1.00 11.53 C ATOM 60 NZ LYS A 12 -19.028 -16.023 13.530 1.00 71.25 N1+ ATOM 0 H LYS A 12 -11.884 -17.394 11.035 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.307 -14.817 10.834 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.845 -16.905 10.932 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.251 -17.122 12.566 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -14.984 -14.647 12.941 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -15.897 -14.839 11.458 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -16.805 -17.036 12.602 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.237 -16.295 14.085 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -17.690 -14.409 13.835 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -18.013 -14.775 12.152 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.865 -15.406 13.556 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -19.183 -16.787 12.842 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -18.870 -16.433 14.473 1.00 71.25 H new ATOM 74 N LEU A 13 -12.009 -14.079 12.794 1.00 15.12 N ATOM 75 CA LEU A 13 -11.256 -13.598 13.947 1.00 30.32 C ATOM 76 C LEU A 13 -12.112 -12.678 14.812 1.00 54.04 C ATOM 77 O LEU A 13 -12.463 -11.573 14.400 1.00 14.41 O ATOM 78 CB LEU A 13 -9.998 -12.861 13.488 1.00 23.33 C ATOM 79 CG LEU A 13 -8.798 -12.925 14.436 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.498 -12.797 13.659 1.00 2.24 C ATOM 81 CD2 LEU A 13 -8.898 -11.838 15.496 1.00 33.20 C ATOM 0 H LEU A 13 -12.271 -13.352 12.129 1.00 15.12 H new ATOM 0 HA LEU A 13 -10.965 -14.461 14.546 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.695 -13.267 12.523 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -10.253 -11.814 13.327 1.00 23.33 H new ATOM 0 HG LEU A 13 -8.804 -13.894 14.936 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.656 -12.845 14.349 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.423 -13.611 12.938 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.482 -11.843 13.132 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -8.037 -11.898 16.161 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -8.917 -10.860 15.014 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -9.812 -11.975 16.073 1.00 33.20 H new ATOM 93 N ILE A 14 -12.443 -13.141 16.013 1.00 42.13 N ATOM 94 CA ILE A 14 -13.254 -12.358 16.936 1.00 22.53 C ATOM 95 C ILE A 14 -12.406 -11.334 17.681 1.00 20.35 C ATOM 96 O ILE A 14 -11.483 -11.691 18.414 1.00 31.15 O ATOM 97 CB ILE A 14 -13.968 -13.259 17.961 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.703 -14.396 17.249 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.936 -12.440 18.802 1.00 12.25 C ATOM 100 CD1 ILE A 14 -15.789 -13.919 16.309 1.00 23.21 C ATOM 0 H ILE A 14 -12.162 -14.055 16.369 1.00 42.13 H new ATOM 0 HA ILE A 14 -14.002 -11.839 16.336 1.00 22.53 H new ATOM 0 HB ILE A 14 -13.220 -13.694 18.623 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -13.981 -14.988 16.686 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -15.144 -15.056 17.996 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -15.433 -13.090 19.522 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -14.388 -11.662 19.334 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.682 -11.980 18.154 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -16.267 -14.779 15.839 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.532 -13.352 16.870 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.351 -13.283 15.540 1.00 23.21 H new ATOM 112 N ILE A 15 -12.724 -10.058 17.488 1.00 72.01 N ATOM 113 CA ILE A 15 -11.992 -8.981 18.143 1.00 44.34 C ATOM 114 C ILE A 15 -12.501 -8.755 19.563 1.00 3.12 C ATOM 115 O ILE A 15 -13.703 -8.611 19.787 1.00 5.14 O ATOM 116 CB ILE A 15 -12.104 -7.663 17.354 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.765 -7.896 15.880 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.187 -6.607 17.955 1.00 55.42 C ATOM 119 CD1 ILE A 15 -11.900 -6.654 15.027 1.00 34.54 C ATOM 0 H ILE A 15 -13.484 -9.745 16.883 1.00 72.01 H new ATOM 0 HA ILE A 15 -10.946 -9.286 18.178 1.00 44.34 H new ATOM 0 HB ILE A 15 -13.131 -7.303 17.418 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.744 -8.270 15.805 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -12.419 -8.673 15.483 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.277 -5.681 17.387 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -11.471 -6.426 18.992 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.155 -6.957 17.917 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.644 -6.892 13.994 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -12.927 -6.291 15.072 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -11.226 -5.882 15.399 1.00 34.54 H new ATOM 131 N ASN A 16 -11.579 -8.724 20.519 1.00 60.12 N ATOM 132 CA ASN A 16 -11.934 -8.514 21.918 1.00 11.04 C ATOM 133 C ASN A 16 -10.877 -7.674 22.627 1.00 13.01 C ATOM 134 O ASN A 16 -9.786 -8.156 22.929 1.00 61.40 O ATOM 135 CB ASN A 16 -12.097 -9.859 22.631 1.00 25.41 C ATOM 136 CG ASN A 16 -13.080 -9.785 23.784 1.00 12.13 C ATOM 137 OD1 ASN A 16 -14.212 -9.331 23.621 1.00 15.52 O ATOM 138 ND2 ASN A 16 -12.649 -10.233 24.958 1.00 71.04 N ATOM 0 H ASN A 16 -10.580 -8.842 20.351 1.00 60.12 H new ATOM 0 HA ASN A 16 -12.881 -7.976 21.951 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -12.436 -10.608 21.915 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -11.128 -10.190 23.004 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -13.265 -10.209 25.770 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -11.702 -10.601 25.047 1.00 71.04 H new ATOM 145 N GLY A 17 -11.209 -6.414 22.892 1.00 21.43 N ATOM 146 CA GLY A 17 -10.279 -5.527 23.564 1.00 34.54 C ATOM 147 C GLY A 17 -10.903 -4.192 23.919 1.00 24.01 C ATOM 148 O GLY A 17 -12.111 -4.003 23.767 1.00 42.44 O ATOM 0 H GLY A 17 -12.106 -5.992 22.653 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.916 -6.008 24.472 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.413 -5.361 22.923 1.00 34.54 H new ATOM 152 N LYS A 18 -10.081 -3.263 24.395 1.00 71.13 N ATOM 153 CA LYS A 18 -10.559 -1.938 24.773 1.00 52.20 C ATOM 154 C LYS A 18 -10.571 -1.001 23.570 1.00 55.11 C ATOM 155 O LYS A 18 -11.602 -0.414 23.237 1.00 12.41 O ATOM 156 CB LYS A 18 -9.679 -1.354 25.880 1.00 24.34 C ATOM 157 CG LYS A 18 -9.566 -2.246 27.103 1.00 63.53 C ATOM 158 CD LYS A 18 -10.791 -2.126 27.996 1.00 1.43 C ATOM 159 CE LYS A 18 -10.626 -1.016 29.022 1.00 70.43 C ATOM 160 NZ LYS A 18 -10.975 0.317 28.459 1.00 22.11 N1+ ATOM 0 H LYS A 18 -9.080 -3.403 24.528 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.579 -2.038 25.143 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.681 -1.171 25.481 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -10.083 -0.388 26.182 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -9.444 -3.282 26.789 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -8.674 -1.978 27.669 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -11.671 -1.929 27.384 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.964 -3.073 28.507 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -11.259 -1.222 29.885 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -9.596 -1.001 29.378 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -11.326 0.934 29.219 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -10.130 0.744 28.029 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -11.713 0.206 27.735 1.00 22.11 H new ATOM 174 N THR A 19 -9.419 -0.865 22.919 1.00 41.51 N ATOM 175 CA THR A 19 -9.298 0.001 21.753 1.00 51.42 C ATOM 176 C THR A 19 -10.123 -0.529 20.587 1.00 1.04 C ATOM 177 O THR A 19 -10.811 0.230 19.903 1.00 53.32 O ATOM 178 CB THR A 19 -7.830 0.141 21.307 1.00 42.42 C ATOM 179 OG1 THR A 19 -6.972 0.178 22.452 1.00 61.23 O ATOM 180 CG2 THR A 19 -7.634 1.401 20.480 1.00 4.23 C ATOM 0 H THR A 19 -8.557 -1.344 23.180 1.00 41.51 H new ATOM 0 HA THR A 19 -9.676 0.980 22.046 1.00 51.42 H new ATOM 0 HB THR A 19 -7.577 -0.722 20.691 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.041 0.265 22.160 1.00 61.23 H new ATOM 0 HG21 THR A 19 -6.590 1.478 20.177 1.00 4.23 H new ATOM 0 HG22 THR A 19 -8.267 1.357 19.594 1.00 4.23 H new ATOM 0 HG23 THR A 19 -7.904 2.273 21.076 1.00 4.23 H new ATOM 188 N LEU A 20 -10.053 -1.837 20.364 1.00 34.22 N ATOM 189 CA LEU A 20 -10.794 -2.470 19.279 1.00 63.10 C ATOM 190 C LEU A 20 -11.822 -3.455 19.825 1.00 35.53 C ATOM 191 O LEU A 20 -11.613 -4.073 20.869 1.00 70.32 O ATOM 192 CB LEU A 20 -9.835 -3.190 18.330 1.00 12.42 C ATOM 193 CG LEU A 20 -9.304 -2.363 17.158 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.304 -3.171 16.345 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.450 -1.889 16.278 1.00 43.51 C ATOM 0 H LEU A 20 -9.490 -2.480 20.921 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.321 -1.690 18.729 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -8.985 -3.550 18.909 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.343 -4.067 17.929 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.793 -1.487 17.558 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -7.937 -2.567 15.515 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -7.468 -3.461 16.981 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -8.790 -4.065 15.955 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -10.054 -1.302 15.449 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -10.989 -2.752 15.887 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -11.130 -1.273 16.866 1.00 43.51 H new ATOM 207 N LYS A 21 -12.934 -3.600 19.110 1.00 21.43 N ATOM 208 CA LYS A 21 -13.995 -4.513 19.520 1.00 21.33 C ATOM 209 C LYS A 21 -14.904 -4.853 18.344 1.00 60.43 C ATOM 210 O LYS A 21 -15.197 -4.001 17.507 1.00 63.44 O ATOM 211 CB LYS A 21 -14.818 -3.895 20.653 1.00 55.53 C ATOM 212 CG LYS A 21 -15.340 -2.505 20.338 1.00 4.33 C ATOM 213 CD LYS A 21 -16.063 -1.896 21.528 1.00 61.32 C ATOM 214 CE LYS A 21 -16.782 -0.612 21.146 1.00 60.53 C ATOM 215 NZ LYS A 21 -17.806 -0.844 20.089 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.123 -3.096 18.243 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.531 -5.433 19.876 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.661 -4.549 20.876 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -14.204 -3.848 21.553 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -14.510 -1.861 20.047 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -16.018 -2.555 19.486 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -16.782 -2.613 21.924 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -15.347 -1.690 22.324 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -17.260 -0.187 22.028 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -16.056 0.120 20.794 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -18.699 -0.388 20.365 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -17.474 -0.440 19.190 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -17.960 -1.866 19.973 1.00 75.34 H new ATOM 229 N GLY A 22 -15.348 -6.105 18.288 1.00 22.24 N ATOM 230 CA GLY A 22 -16.221 -6.536 17.211 1.00 13.53 C ATOM 231 C GLY A 22 -15.837 -7.895 16.663 1.00 12.33 C ATOM 232 O GLY A 22 -15.274 -8.724 17.377 1.00 22.45 O ATOM 0 H GLY A 22 -15.119 -6.829 18.969 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.249 -6.570 17.572 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.190 -5.801 16.406 1.00 13.53 H new ATOM 236 N GLU A 23 -16.143 -8.125 15.390 1.00 55.04 N ATOM 237 CA GLU A 23 -15.829 -9.397 14.747 1.00 22.00 C ATOM 238 C GLU A 23 -15.866 -9.261 13.227 1.00 41.13 C ATOM 239 O GLU A 23 -16.516 -8.366 12.687 1.00 33.05 O ATOM 240 CB GLU A 23 -16.813 -10.479 15.197 1.00 73.21 C ATOM 241 CG GLU A 23 -18.270 -10.071 15.062 1.00 40.15 C ATOM 242 CD GLU A 23 -19.216 -11.253 15.139 1.00 51.12 C ATOM 243 OE1 GLU A 23 -18.940 -12.277 14.479 1.00 23.04 O ATOM 244 OE2 GLU A 23 -20.232 -11.155 15.859 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.607 -7.449 14.784 1.00 55.04 H new ATOM 0 HA GLU A 23 -14.821 -9.687 15.045 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.641 -11.381 14.610 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -16.610 -10.732 16.238 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.519 -9.359 15.849 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.413 -9.557 14.111 1.00 40.15 H new ATOM 251 N THR A 24 -15.160 -10.156 12.542 1.00 60.32 N ATOM 252 CA THR A 24 -15.110 -10.137 11.085 1.00 25.32 C ATOM 253 C THR A 24 -14.385 -11.363 10.545 1.00 65.41 C ATOM 254 O THR A 24 -13.747 -12.102 11.295 1.00 73.40 O ATOM 255 CB THR A 24 -14.408 -8.868 10.564 1.00 52.33 C ATOM 256 OG1 THR A 24 -14.473 -8.824 9.135 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.955 -8.830 11.014 1.00 52.42 C ATOM 0 H THR A 24 -14.615 -10.903 12.973 1.00 60.32 H new ATOM 0 HA THR A 24 -16.141 -10.143 10.732 1.00 25.32 H new ATOM 0 HB THR A 24 -14.922 -8.000 10.976 1.00 52.33 H new ATOM 0 HG1 THR A 24 -14.026 -8.014 8.812 1.00 13.43 H new ATOM 0 HG21 THR A 24 -12.480 -7.925 10.634 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.911 -8.833 12.103 1.00 52.42 H new ATOM 0 HG23 THR A 24 -12.431 -9.704 10.627 1.00 52.42 H new ATOM 265 N THR A 25 -14.484 -11.574 9.235 1.00 73.42 N ATOM 266 CA THR A 25 -13.838 -12.712 8.594 1.00 54.14 C ATOM 267 C THR A 25 -12.645 -12.266 7.756 1.00 20.24 C ATOM 268 O THR A 25 -12.609 -11.142 7.256 1.00 21.12 O ATOM 269 CB THR A 25 -14.822 -13.484 7.694 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.455 -12.584 6.776 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.879 -14.190 8.530 1.00 35.12 C ATOM 0 H THR A 25 -15.005 -10.971 8.598 1.00 73.42 H new ATOM 0 HA THR A 25 -13.494 -13.370 9.392 1.00 54.14 H new ATOM 0 HB THR A 25 -14.260 -14.234 7.138 1.00 10.51 H new ATOM 0 HG1 THR A 25 -16.078 -13.082 6.206 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.562 -14.728 7.873 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.396 -14.894 9.208 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.437 -13.454 9.109 1.00 35.12 H new ATOM 279 N THR A 26 -11.668 -13.156 7.605 1.00 34.41 N ATOM 280 CA THR A 26 -10.473 -12.853 6.829 1.00 23.42 C ATOM 281 C THR A 26 -10.279 -13.861 5.702 1.00 1.43 C ATOM 282 O THR A 26 -10.352 -15.070 5.919 1.00 70.12 O ATOM 283 CB THR A 26 -9.213 -12.844 7.716 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.389 -11.935 8.808 1.00 42.35 O ATOM 285 CG2 THR A 26 -7.986 -12.446 6.910 1.00 5.44 C ATOM 0 H THR A 26 -11.682 -14.092 8.010 1.00 34.41 H new ATOM 0 HA THR A 26 -10.616 -11.859 6.404 1.00 23.42 H new ATOM 0 HB THR A 26 -9.062 -13.851 8.104 1.00 73.24 H new ATOM 0 HG1 THR A 26 -8.585 -11.936 9.368 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.109 -12.447 7.558 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.838 -13.158 6.098 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.130 -11.448 6.496 1.00 5.44 H new ATOM 293 N GLU A 27 -10.034 -13.356 4.497 1.00 32.30 N ATOM 294 CA GLU A 27 -9.831 -14.214 3.335 1.00 63.52 C ATOM 295 C GLU A 27 -8.349 -14.317 2.989 1.00 43.23 C ATOM 296 O GLU A 27 -7.774 -13.405 2.394 1.00 74.31 O ATOM 297 CB GLU A 27 -10.612 -13.676 2.134 1.00 70.54 C ATOM 298 CG GLU A 27 -12.068 -14.107 2.113 1.00 43.32 C ATOM 299 CD GLU A 27 -12.923 -13.231 1.217 1.00 43.31 C ATOM 300 OE1 GLU A 27 -14.042 -12.870 1.635 1.00 4.11 O ATOM 301 OE2 GLU A 27 -12.472 -12.908 0.098 1.00 22.03 O1- ATOM 0 H GLU A 27 -9.971 -12.357 4.300 1.00 32.30 H new ATOM 0 HA GLU A 27 -10.199 -15.210 3.581 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.564 -12.587 2.138 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -10.129 -14.013 1.217 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.132 -15.141 1.773 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.466 -14.080 3.128 1.00 43.32 H new ATOM 308 N ALA A 28 -7.736 -15.435 3.363 1.00 74.12 N ATOM 309 CA ALA A 28 -6.321 -15.659 3.091 1.00 14.14 C ATOM 310 C ALA A 28 -6.090 -17.043 2.495 1.00 53.14 C ATOM 311 O ALA A 28 -7.021 -17.840 2.369 1.00 13.53 O ATOM 312 CB ALA A 28 -5.505 -15.487 4.363 1.00 23.24 C ATOM 0 H ALA A 28 -8.197 -16.200 3.855 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.995 -14.918 2.361 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.451 -15.657 4.145 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.637 -14.475 4.746 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.841 -16.205 5.111 1.00 23.24 H new ATOM 318 N VAL A 29 -4.843 -17.325 2.131 1.00 12.53 N ATOM 319 CA VAL A 29 -4.490 -18.614 1.549 1.00 53.42 C ATOM 320 C VAL A 29 -4.370 -19.688 2.623 1.00 41.52 C ATOM 321 O VAL A 29 -4.578 -20.873 2.358 1.00 0.11 O ATOM 322 CB VAL A 29 -3.163 -18.534 0.770 1.00 63.21 C ATOM 323 CG1 VAL A 29 -2.008 -18.232 1.712 1.00 70.40 C ATOM 324 CG2 VAL A 29 -2.915 -19.825 0.005 1.00 54.14 C ATOM 0 H VAL A 29 -4.061 -16.678 2.229 1.00 12.53 H new ATOM 0 HA VAL A 29 -5.292 -18.880 0.861 1.00 53.42 H new ATOM 0 HB VAL A 29 -3.234 -17.720 0.049 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -1.079 -18.179 1.144 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -2.184 -17.278 2.209 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -1.932 -19.022 2.459 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -1.974 -19.750 -0.539 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -2.864 -20.659 0.705 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -3.729 -19.992 -0.700 1.00 54.14 H new ATOM 334 N ASP A 30 -4.035 -19.267 3.838 1.00 70.43 N ATOM 335 CA ASP A 30 -3.890 -20.194 4.955 1.00 73.32 C ATOM 336 C ASP A 30 -4.121 -19.483 6.285 1.00 34.55 C ATOM 337 O ASP A 30 -4.345 -18.273 6.321 1.00 33.13 O ATOM 338 CB ASP A 30 -2.500 -20.832 4.938 1.00 34.04 C ATOM 339 CG ASP A 30 -2.496 -22.226 5.532 1.00 22.35 C ATOM 340 OD1 ASP A 30 -3.578 -22.704 5.934 1.00 10.52 O ATOM 341 OD2 ASP A 30 -1.411 -22.841 5.594 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.859 -18.291 4.074 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.642 -20.976 4.847 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -2.136 -20.877 3.911 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -1.807 -20.201 5.494 1.00 34.04 H new ATOM 346 N ALA A 31 -4.065 -20.242 7.373 1.00 52.43 N ATOM 347 CA ALA A 31 -4.268 -19.684 8.705 1.00 61.11 C ATOM 348 C ALA A 31 -3.145 -18.720 9.073 1.00 62.31 C ATOM 349 O ALA A 31 -3.393 -17.626 9.578 1.00 72.41 O ATOM 350 CB ALA A 31 -4.369 -20.800 9.735 1.00 3.03 C ATOM 0 H ALA A 31 -3.881 -21.245 7.359 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.204 -19.125 8.700 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -4.520 -20.369 10.725 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.210 -21.448 9.489 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.449 -21.384 9.730 1.00 3.03 H new ATOM 356 N ALA A 32 -1.908 -19.136 8.818 1.00 53.21 N ATOM 357 CA ALA A 32 -0.746 -18.308 9.121 1.00 75.24 C ATOM 358 C ALA A 32 -0.854 -16.944 8.449 1.00 53.21 C ATOM 359 O ALA A 32 -0.497 -15.922 9.035 1.00 32.14 O ATOM 360 CB ALA A 32 0.530 -19.013 8.690 1.00 74.13 C ATOM 0 H ALA A 32 -1.685 -20.041 8.403 1.00 53.21 H new ATOM 0 HA ALA A 32 -0.713 -18.150 10.199 1.00 75.24 H new ATOM 0 HB1 ALA A 32 1.389 -18.384 8.922 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.620 -19.960 9.222 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.497 -19.201 7.617 1.00 74.13 H new ATOM 366 N THR A 33 -1.347 -16.935 7.214 1.00 2.33 N ATOM 367 CA THR A 33 -1.499 -15.697 6.461 1.00 44.21 C ATOM 368 C THR A 33 -2.730 -14.922 6.918 1.00 51.53 C ATOM 369 O THR A 33 -2.702 -13.696 7.018 1.00 72.34 O ATOM 370 CB THR A 33 -1.609 -15.968 4.949 1.00 63.41 C ATOM 371 OG1 THR A 33 -0.830 -17.117 4.599 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.138 -14.765 4.147 1.00 40.45 C ATOM 0 H THR A 33 -1.648 -17.772 6.715 1.00 2.33 H new ATOM 0 HA THR A 33 -0.607 -15.101 6.651 1.00 44.21 H new ATOM 0 HB THR A 33 -2.656 -16.154 4.711 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.507 -17.025 3.678 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.225 -14.981 3.082 1.00 40.45 H new ATOM 0 HG22 THR A 33 -1.753 -13.900 4.394 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.097 -14.551 4.390 1.00 40.45 H new ATOM 380 N ALA A 34 -3.809 -15.646 7.197 1.00 14.43 N ATOM 381 CA ALA A 34 -5.049 -15.027 7.647 1.00 52.31 C ATOM 382 C ALA A 34 -4.812 -14.148 8.870 1.00 14.13 C ATOM 383 O ALA A 34 -5.491 -13.140 9.062 1.00 15.02 O ATOM 384 CB ALA A 34 -6.090 -16.093 7.955 1.00 63.31 C ATOM 0 H ALA A 34 -3.849 -16.662 7.119 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.421 -14.393 6.843 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -7.011 -15.616 8.290 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.290 -16.677 7.056 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -5.716 -16.751 8.739 1.00 63.31 H new ATOM 390 N GLU A 35 -3.845 -14.538 9.695 1.00 23.25 N ATOM 391 CA GLU A 35 -3.520 -13.786 10.901 1.00 61.13 C ATOM 392 C GLU A 35 -2.739 -12.521 10.558 1.00 54.43 C ATOM 393 O GLU A 35 -2.975 -11.456 11.132 1.00 43.12 O ATOM 394 CB GLU A 35 -2.710 -14.653 11.867 1.00 10.44 C ATOM 395 CG GLU A 35 -2.499 -14.012 13.229 1.00 0.41 C ATOM 396 CD GLU A 35 -3.648 -14.278 14.182 1.00 3.15 C ATOM 397 OE1 GLU A 35 -3.448 -15.038 15.154 1.00 70.32 O ATOM 398 OE2 GLU A 35 -4.747 -13.728 13.957 1.00 74.33 O1- ATOM 0 H GLU A 35 -3.273 -15.370 9.550 1.00 23.25 H new ATOM 0 HA GLU A 35 -4.455 -13.497 11.381 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -3.219 -15.608 11.999 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -1.739 -14.868 11.422 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -1.575 -14.390 13.665 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -2.376 -12.936 13.105 1.00 0.41 H new ATOM 405 N LYS A 36 -1.807 -12.643 9.620 1.00 23.15 N ATOM 406 CA LYS A 36 -0.991 -11.510 9.199 1.00 52.14 C ATOM 407 C LYS A 36 -1.865 -10.372 8.681 1.00 35.55 C ATOM 408 O LYS A 36 -1.492 -9.203 8.765 1.00 40.44 O ATOM 409 CB LYS A 36 -0.003 -11.943 8.114 1.00 72.33 C ATOM 410 CG LYS A 36 1.215 -11.041 8.005 1.00 62.51 C ATOM 411 CD LYS A 36 2.128 -11.472 6.869 1.00 63.21 C ATOM 412 CE LYS A 36 2.887 -10.290 6.286 1.00 13.24 C ATOM 413 NZ LYS A 36 2.124 -9.627 5.192 1.00 11.12 N1+ ATOM 0 H LYS A 36 -1.597 -13.516 9.136 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.436 -11.152 10.066 1.00 52.14 H new ATOM 0 HB2 LYS A 36 0.327 -12.961 8.320 1.00 72.33 H new ATOM 0 HB3 LYS A 36 -0.517 -11.963 7.153 1.00 72.33 H new ATOM 0 HG2 LYS A 36 0.894 -10.012 7.844 1.00 62.51 H new ATOM 0 HG3 LYS A 36 1.768 -11.059 8.944 1.00 62.51 H new ATOM 0 HD2 LYS A 36 2.836 -12.217 7.232 1.00 63.21 H new ATOM 0 HD3 LYS A 36 1.537 -11.948 6.087 1.00 63.21 H new ATOM 0 HE2 LYS A 36 3.094 -9.567 7.075 1.00 13.24 H new ATOM 0 HE3 LYS A 36 3.850 -10.629 5.904 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 2.674 -8.827 4.821 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 1.948 -10.310 4.428 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 1.216 -9.281 5.563 1.00 11.12 H new ATOM 427 N VAL A 37 -3.030 -10.723 8.146 1.00 25.42 N ATOM 428 CA VAL A 37 -3.959 -9.731 7.616 1.00 74.43 C ATOM 429 C VAL A 37 -4.518 -8.853 8.730 1.00 55.41 C ATOM 430 O VAL A 37 -4.352 -7.634 8.718 1.00 34.14 O ATOM 431 CB VAL A 37 -5.127 -10.399 6.868 1.00 34.33 C ATOM 432 CG1 VAL A 37 -6.093 -9.349 6.342 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.605 -11.269 5.735 1.00 73.44 C ATOM 0 H VAL A 37 -3.353 -11.687 8.068 1.00 25.42 H new ATOM 0 HA VAL A 37 -3.397 -9.112 6.916 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.667 -11.038 7.567 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.912 -9.839 5.816 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -6.491 -8.771 7.176 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -5.569 -8.683 5.657 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.444 -11.734 5.217 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -4.041 -10.654 5.034 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -3.955 -12.044 6.141 1.00 73.44 H new ATOM 443 N PHE A 38 -5.183 -9.482 9.695 1.00 35.23 N ATOM 444 CA PHE A 38 -5.769 -8.759 10.817 1.00 24.31 C ATOM 445 C PHE A 38 -4.682 -8.211 11.737 1.00 41.43 C ATOM 446 O PHE A 38 -4.910 -7.269 12.496 1.00 64.14 O ATOM 447 CB PHE A 38 -6.708 -9.673 11.606 1.00 35.21 C ATOM 448 CG PHE A 38 -7.210 -9.059 12.881 1.00 2.41 C ATOM 449 CD1 PHE A 38 -8.092 -7.991 12.852 1.00 54.14 C ATOM 450 CD2 PHE A 38 -6.800 -9.550 14.111 1.00 23.13 C ATOM 451 CE1 PHE A 38 -8.556 -7.424 14.024 1.00 44.12 C ATOM 452 CE2 PHE A 38 -7.260 -8.987 15.286 1.00 32.11 C ATOM 453 CZ PHE A 38 -8.139 -7.922 15.242 1.00 3.24 C ATOM 0 H PHE A 38 -5.329 -10.491 9.722 1.00 35.23 H new ATOM 0 HA PHE A 38 -6.340 -7.921 10.418 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.560 -9.935 10.978 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -6.187 -10.601 11.840 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -8.421 -7.597 11.902 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -6.113 -10.382 14.151 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -9.244 -6.592 13.987 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -6.933 -9.379 16.238 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.499 -7.480 16.159 1.00 3.24 H new ATOM 463 N LYS A 39 -3.497 -8.810 11.666 1.00 74.23 N ATOM 464 CA LYS A 39 -2.374 -8.384 12.491 1.00 2.32 C ATOM 465 C LYS A 39 -2.143 -6.881 12.363 1.00 50.00 C ATOM 466 O LYS A 39 -1.772 -6.217 13.331 1.00 52.52 O ATOM 467 CB LYS A 39 -1.104 -9.141 12.091 1.00 1.04 C ATOM 468 CG LYS A 39 -0.893 -10.427 12.869 1.00 51.34 C ATOM 469 CD LYS A 39 -0.113 -10.183 14.150 1.00 35.04 C ATOM 470 CE LYS A 39 1.342 -9.844 13.861 1.00 22.10 C ATOM 471 NZ LYS A 39 2.151 -9.764 15.108 1.00 62.01 N1+ ATOM 0 H LYS A 39 -3.291 -9.592 11.045 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.613 -8.610 13.530 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -1.149 -9.373 11.027 1.00 1.04 H new ATOM 0 HB3 LYS A 39 -0.242 -8.491 12.239 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.859 -10.870 13.109 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -0.358 -11.145 12.248 1.00 51.34 H new ATOM 0 HD2 LYS A 39 -0.574 -9.368 14.708 1.00 35.04 H new ATOM 0 HD3 LYS A 39 -0.162 -11.070 14.782 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.767 -10.600 13.200 1.00 22.10 H new ATOM 0 HE3 LYS A 39 1.395 -8.892 13.332 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.136 -9.531 14.869 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 1.761 -9.025 15.728 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 2.122 -10.680 15.600 1.00 62.01 H new ATOM 485 N GLN A 40 -2.368 -6.352 11.166 1.00 32.35 N ATOM 486 CA GLN A 40 -2.185 -4.928 10.913 1.00 4.23 C ATOM 487 C GLN A 40 -3.290 -4.112 11.576 1.00 53.21 C ATOM 488 O GLN A 40 -3.065 -2.982 12.012 1.00 32.43 O ATOM 489 CB GLN A 40 -2.164 -4.653 9.409 1.00 54.41 C ATOM 490 CG GLN A 40 -2.057 -3.177 9.061 1.00 72.24 C ATOM 491 CD GLN A 40 -2.268 -2.909 7.583 1.00 34.41 C ATOM 492 OE1 GLN A 40 -1.317 -2.640 6.848 1.00 60.23 O ATOM 493 NE2 GLN A 40 -3.517 -2.980 7.141 1.00 3.43 N ATOM 0 H GLN A 40 -2.678 -6.888 10.355 1.00 32.35 H new ATOM 0 HA GLN A 40 -1.229 -4.628 11.342 1.00 4.23 H new ATOM 0 HB2 GLN A 40 -1.324 -5.185 8.963 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -3.071 -5.058 8.961 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -2.794 -2.617 9.637 1.00 72.24 H new ATOM 0 HG3 GLN A 40 -1.075 -2.808 9.357 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -4.274 -3.206 7.786 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -3.720 -2.808 6.156 1.00 3.43 H new ATOM 502 N TYR A 41 -4.484 -4.690 11.647 1.00 25.44 N ATOM 503 CA TYR A 41 -5.625 -4.016 12.254 1.00 72.32 C ATOM 504 C TYR A 41 -5.389 -3.778 13.743 1.00 14.54 C ATOM 505 O TYR A 41 -5.423 -2.642 14.214 1.00 1.03 O ATOM 506 CB TYR A 41 -6.898 -4.839 12.053 1.00 72.12 C ATOM 507 CG TYR A 41 -8.139 -3.999 11.856 1.00 71.14 C ATOM 508 CD1 TYR A 41 -8.457 -2.976 12.742 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.994 -4.227 10.785 1.00 34.44 C ATOM 510 CE1 TYR A 41 -9.590 -2.206 12.567 1.00 30.10 C ATOM 511 CE2 TYR A 41 -10.128 -3.460 10.601 1.00 72.32 C ATOM 512 CZ TYR A 41 -10.423 -2.451 11.494 1.00 60.12 C ATOM 513 OH TYR A 41 -11.553 -1.687 11.316 1.00 61.42 O ATOM 0 H TYR A 41 -4.687 -5.624 11.291 1.00 25.44 H new ATOM 0 HA TYR A 41 -5.745 -3.049 11.765 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -6.768 -5.488 11.187 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -7.042 -5.487 12.918 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -7.807 -2.780 13.582 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -8.768 -5.017 10.084 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -9.823 -1.416 13.266 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -10.781 -3.650 9.762 1.00 72.32 H new ATOM 0 HH TYR A 41 -12.028 -1.988 10.514 1.00 61.42 H new ATOM 523 N ALA A 42 -5.150 -4.861 14.477 1.00 31.04 N ATOM 524 CA ALA A 42 -4.907 -4.772 15.911 1.00 73.21 C ATOM 525 C ALA A 42 -3.635 -3.981 16.203 1.00 75.04 C ATOM 526 O ALA A 42 -3.589 -3.189 17.145 1.00 23.53 O ATOM 527 CB ALA A 42 -4.815 -6.163 16.518 1.00 0.44 C ATOM 0 H ALA A 42 -5.120 -5.809 14.102 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.746 -4.244 16.365 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.633 -6.081 17.590 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.750 -6.697 16.348 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -3.995 -6.710 16.052 1.00 0.44 H new ATOM 533 N ASN A 43 -2.607 -4.200 15.391 1.00 42.45 N ATOM 534 CA ASN A 43 -1.335 -3.508 15.564 1.00 74.54 C ATOM 535 C ASN A 43 -1.496 -2.008 15.334 1.00 3.41 C ATOM 536 O ASN A 43 -1.210 -1.201 16.218 1.00 30.41 O ATOM 537 CB ASN A 43 -0.288 -4.073 14.602 1.00 54.45 C ATOM 538 CG ASN A 43 1.047 -3.365 14.721 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.181 -2.200 14.345 1.00 42.02 O ATOM 540 ND2 ASN A 43 2.046 -4.068 15.244 1.00 51.44 N ATOM 0 H ASN A 43 -2.629 -4.851 14.606 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.000 -3.667 16.589 1.00 74.54 H new ATOM 0 HB2 ASN A 43 -0.152 -5.136 14.801 1.00 54.45 H new ATOM 0 HB3 ASN A 43 -0.653 -3.985 13.579 1.00 54.45 H new ATOM 0 HD21 ASN A 43 2.968 -3.645 15.347 1.00 51.44 H new ATOM 0 HD22 ASN A 43 1.891 -5.031 15.543 1.00 51.44 H new ATOM 547 N ASP A 44 -1.955 -1.645 14.142 1.00 5.30 N ATOM 548 CA ASP A 44 -2.156 -0.242 13.796 1.00 32.04 C ATOM 549 C ASP A 44 -3.028 0.454 14.835 1.00 73.23 C ATOM 550 O ASP A 44 -2.742 1.578 15.247 1.00 40.51 O ATOM 551 CB ASP A 44 -2.796 -0.123 12.412 1.00 34.12 C ATOM 552 CG ASP A 44 -2.731 1.289 11.863 1.00 41.22 C ATOM 553 OD1 ASP A 44 -3.361 2.188 12.460 1.00 52.11 O ATOM 554 OD2 ASP A 44 -2.050 1.494 10.838 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.195 -2.302 13.399 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.182 0.246 13.780 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -2.293 -0.801 11.723 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -3.837 -0.440 12.468 1.00 34.12 H new ATOM 559 N ASN A 45 -4.094 -0.219 15.254 1.00 12.44 N ATOM 560 CA ASN A 45 -5.010 0.336 16.244 1.00 4.43 C ATOM 561 C ASN A 45 -4.358 0.381 17.623 1.00 2.54 C ATOM 562 O ASN A 45 -4.786 1.130 18.499 1.00 51.11 O ATOM 563 CB ASN A 45 -6.295 -0.492 16.303 1.00 32.43 C ATOM 564 CG ASN A 45 -7.312 -0.056 15.265 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.268 0.654 15.579 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.110 -0.480 14.023 1.00 1.22 N ATOM 0 H ASN A 45 -4.345 -1.151 14.923 1.00 12.44 H new ATOM 0 HA ASN A 45 -5.256 1.354 15.943 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.053 -1.544 16.152 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -6.734 -0.406 17.297 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -7.761 -0.219 13.283 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.304 -1.067 13.809 1.00 1.22 H new ATOM 573 N GLY A 46 -3.318 -0.426 17.806 1.00 12.14 N ATOM 574 CA GLY A 46 -2.622 -0.463 19.080 1.00 34.23 C ATOM 575 C GLY A 46 -3.079 -1.611 19.956 1.00 14.22 C ATOM 576 O GLY A 46 -2.403 -1.973 20.921 1.00 44.23 O ATOM 0 H GLY A 46 -2.944 -1.055 17.095 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -1.550 -0.550 18.903 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -2.783 0.478 19.606 1.00 34.23 H new ATOM 580 N LEU A 47 -4.229 -2.188 19.623 1.00 61.12 N ATOM 581 CA LEU A 47 -4.776 -3.301 20.389 1.00 50.34 C ATOM 582 C LEU A 47 -3.844 -4.508 20.338 1.00 21.24 C ATOM 583 O LEU A 47 -3.467 -4.968 19.259 1.00 61.41 O ATOM 584 CB LEU A 47 -6.156 -3.686 19.853 1.00 63.31 C ATOM 585 CG LEU A 47 -7.106 -4.348 20.852 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.540 -5.679 21.323 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.361 -3.427 22.035 1.00 23.14 C ATOM 0 H LEU A 47 -4.800 -1.903 18.827 1.00 61.12 H new ATOM 0 HA LEU A 47 -4.872 -2.982 21.427 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -6.637 -2.787 19.466 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.020 -4.363 19.009 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.056 -4.536 20.352 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.229 -6.136 22.033 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.408 -6.341 20.468 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.577 -5.514 21.806 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.039 -3.914 22.736 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.418 -3.208 22.535 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -7.809 -2.498 21.683 1.00 23.14 H new ATOM 599 N ASP A 48 -3.478 -5.017 21.509 1.00 41.50 N ATOM 600 CA ASP A 48 -2.593 -6.172 21.597 1.00 71.25 C ATOM 601 C ASP A 48 -3.161 -7.219 22.551 1.00 33.24 C ATOM 602 O ASP A 48 -3.375 -6.948 23.731 1.00 23.12 O ATOM 603 CB ASP A 48 -1.202 -5.740 22.064 1.00 32.02 C ATOM 604 CG ASP A 48 -0.345 -6.916 22.492 1.00 43.31 C ATOM 605 OD1 ASP A 48 -0.488 -7.365 23.649 1.00 51.05 O ATOM 606 OD2 ASP A 48 0.469 -7.387 21.670 1.00 20.21 O1- ATOM 0 H ASP A 48 -3.781 -4.648 22.410 1.00 41.50 H new ATOM 0 HA ASP A 48 -2.513 -6.615 20.604 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -0.701 -5.203 21.258 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -1.301 -5.044 22.897 1.00 32.02 H new ATOM 611 N GLY A 49 -3.403 -8.418 22.029 1.00 72.11 N ATOM 612 CA GLY A 49 -3.945 -9.488 22.846 1.00 24.54 C ATOM 613 C GLY A 49 -3.429 -10.852 22.432 1.00 64.54 C ATOM 614 O GLY A 49 -3.098 -11.069 21.267 1.00 62.11 O ATOM 0 H GLY A 49 -3.233 -8.667 21.055 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -3.690 -9.308 23.890 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -5.033 -9.478 22.777 1.00 24.54 H new ATOM 618 N GLU A 50 -3.360 -11.772 23.388 1.00 52.02 N ATOM 619 CA GLU A 50 -2.879 -13.122 23.116 1.00 15.21 C ATOM 620 C GLU A 50 -3.625 -13.737 21.935 1.00 31.01 C ATOM 621 O GLU A 50 -4.854 -13.792 21.925 1.00 61.11 O ATOM 622 CB GLU A 50 -3.044 -14.006 24.354 1.00 44.30 C ATOM 623 CG GLU A 50 -2.031 -15.135 24.435 1.00 60.44 C ATOM 624 CD GLU A 50 -1.700 -15.520 25.864 1.00 1.31 C ATOM 625 OE1 GLU A 50 -0.609 -16.086 26.089 1.00 3.43 O ATOM 626 OE2 GLU A 50 -2.532 -15.257 26.757 1.00 43.11 O1- ATOM 0 H GLU A 50 -3.631 -11.608 24.358 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.821 -13.059 22.863 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -2.957 -13.386 25.247 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -4.048 -14.429 24.356 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -2.421 -16.006 23.909 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -1.117 -14.836 23.922 1.00 60.44 H new ATOM 633 N TRP A 51 -2.871 -14.197 20.943 1.00 22.25 N ATOM 634 CA TRP A 51 -3.460 -14.808 19.756 1.00 3.53 C ATOM 635 C TRP A 51 -3.739 -16.289 19.988 1.00 52.30 C ATOM 636 O TRP A 51 -2.868 -17.033 20.441 1.00 43.35 O ATOM 637 CB TRP A 51 -2.530 -14.634 18.554 1.00 70.20 C ATOM 638 CG TRP A 51 -2.252 -13.200 18.222 1.00 11.21 C ATOM 639 CD1 TRP A 51 -1.128 -12.489 18.538 1.00 21.04 C ATOM 640 CD2 TRP A 51 -3.112 -12.300 17.513 1.00 24.13 C ATOM 641 NE1 TRP A 51 -1.238 -11.203 18.067 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.444 -11.063 17.434 1.00 72.44 C ATOM 643 CE3 TRP A 51 -4.378 -12.421 16.936 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -3.005 -9.955 16.802 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.933 -11.322 16.310 1.00 73.12 C ATOM 646 CH2 TRP A 51 -4.246 -10.102 16.246 1.00 32.25 C ATOM 0 H TRP A 51 -1.852 -14.159 20.937 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.406 -14.307 19.551 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.587 -15.142 18.756 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -2.975 -15.121 17.686 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.279 -12.880 19.078 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.535 -10.471 18.172 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.914 -13.358 16.979 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.478 -9.013 16.753 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -5.912 -11.404 15.862 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.706 -9.261 15.748 1.00 32.25 H new ATOM 657 N THR A 52 -4.959 -16.713 19.676 1.00 25.31 N ATOM 658 CA THR A 52 -5.354 -18.105 19.850 1.00 32.12 C ATOM 659 C THR A 52 -5.517 -18.804 18.505 1.00 23.50 C ATOM 660 O THR A 52 -6.098 -18.247 17.573 1.00 42.31 O ATOM 661 CB THR A 52 -6.671 -18.221 20.640 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.742 -17.631 19.896 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.552 -17.538 21.995 1.00 51.40 C ATOM 0 H THR A 52 -5.692 -16.111 19.301 1.00 25.31 H new ATOM 0 HA THR A 52 -4.557 -18.591 20.413 1.00 32.12 H new ATOM 0 HB THR A 52 -6.880 -19.279 20.801 1.00 43.23 H new ATOM 0 HG1 THR A 52 -7.519 -16.700 19.684 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.494 -17.633 22.534 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.755 -18.009 22.571 1.00 51.40 H new ATOM 0 HG23 THR A 52 -6.321 -16.482 21.851 1.00 51.40 H new ATOM 671 N TYR A 53 -5.004 -20.026 18.412 1.00 31.12 N ATOM 672 CA TYR A 53 -5.092 -20.799 17.179 1.00 61.23 C ATOM 673 C TYR A 53 -5.535 -22.231 17.466 1.00 61.54 C ATOM 674 O TYR A 53 -4.926 -22.931 18.275 1.00 61.35 O ATOM 675 CB TYR A 53 -3.742 -20.805 16.459 1.00 72.30 C ATOM 676 CG TYR A 53 -3.738 -21.628 15.190 1.00 22.11 C ATOM 677 CD1 TYR A 53 -2.674 -22.470 14.890 1.00 3.50 C ATOM 678 CD2 TYR A 53 -4.795 -21.563 14.292 1.00 13.20 C ATOM 679 CE1 TYR A 53 -2.664 -23.223 13.730 1.00 0.53 C ATOM 680 CE2 TYR A 53 -4.795 -22.313 13.133 1.00 32.52 C ATOM 681 CZ TYR A 53 -3.728 -23.142 12.855 1.00 34.41 C ATOM 682 OH TYR A 53 -3.723 -23.889 11.701 1.00 61.53 O ATOM 0 H TYR A 53 -4.523 -20.502 19.175 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.836 -20.329 16.536 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.463 -19.779 16.218 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -2.980 -21.192 17.136 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -1.841 -22.537 15.574 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -5.632 -20.914 14.504 1.00 13.20 H new ATOM 0 HE1 TYR A 53 -1.828 -23.871 13.510 1.00 0.53 H new ATOM 0 HE2 TYR A 53 -5.627 -22.251 12.447 1.00 32.52 H new ATOM 0 HH TYR A 53 -3.870 -24.833 11.921 1.00 61.53 H new ATOM 692 N ASP A 54 -6.598 -22.659 16.795 1.00 22.23 N ATOM 693 CA ASP A 54 -7.124 -24.008 16.974 1.00 11.23 C ATOM 694 C ASP A 54 -7.428 -24.656 15.628 1.00 75.11 C ATOM 695 O ASP A 54 -8.219 -24.134 14.842 1.00 25.21 O ATOM 696 CB ASP A 54 -8.387 -23.975 17.836 1.00 12.50 C ATOM 697 CG ASP A 54 -8.724 -25.333 18.421 1.00 24.30 C ATOM 698 OD1 ASP A 54 -7.965 -25.811 19.290 1.00 51.42 O ATOM 699 OD2 ASP A 54 -9.748 -25.919 18.010 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.113 -22.092 16.122 1.00 22.23 H new ATOM 0 HA ASP A 54 -6.364 -24.604 17.479 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -8.253 -23.257 18.645 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.225 -23.624 17.234 1.00 12.50 H new ATOM 704 N ASP A 55 -6.795 -25.796 15.368 1.00 61.14 N ATOM 705 CA ASP A 55 -6.998 -26.515 14.117 1.00 15.41 C ATOM 706 C ASP A 55 -8.306 -27.299 14.147 1.00 54.22 C ATOM 707 O ASP A 55 -8.905 -27.565 13.106 1.00 53.13 O ATOM 708 CB ASP A 55 -5.827 -27.464 13.854 1.00 72.40 C ATOM 709 CG ASP A 55 -5.286 -27.337 12.443 1.00 40.24 C ATOM 710 OD1 ASP A 55 -6.091 -27.401 11.490 1.00 60.04 O ATOM 711 OD2 ASP A 55 -4.057 -27.174 12.292 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.137 -26.241 16.008 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.052 -25.783 13.311 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.028 -27.257 14.566 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.149 -28.491 14.026 1.00 72.40 H new ATOM 716 N ALA A 56 -8.743 -27.667 15.347 1.00 41.02 N ATOM 717 CA ALA A 56 -9.980 -28.419 15.512 1.00 35.42 C ATOM 718 C ALA A 56 -11.178 -27.622 15.008 1.00 70.40 C ATOM 719 O ALA A 56 -11.935 -28.091 14.158 1.00 45.11 O ATOM 720 CB ALA A 56 -10.174 -28.801 16.973 1.00 42.53 C ATOM 0 H ALA A 56 -8.258 -27.456 16.219 1.00 41.02 H new ATOM 0 HA ALA A 56 -9.906 -29.329 14.916 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.102 -29.362 17.082 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.337 -29.416 17.302 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.222 -27.898 17.582 1.00 42.53 H new ATOM 726 N THR A 57 -11.347 -26.415 15.539 1.00 30.04 N ATOM 727 CA THR A 57 -12.455 -25.553 15.145 1.00 23.02 C ATOM 728 C THR A 57 -12.058 -24.643 13.988 1.00 43.21 C ATOM 729 O THR A 57 -12.913 -24.131 13.267 1.00 51.43 O ATOM 730 CB THR A 57 -12.940 -24.687 16.322 1.00 64.35 C ATOM 731 OG1 THR A 57 -13.980 -23.806 15.885 1.00 15.34 O ATOM 732 CG2 THR A 57 -11.793 -23.877 16.906 1.00 2.22 C ATOM 0 H THR A 57 -10.730 -26.012 16.244 1.00 30.04 H new ATOM 0 HA THR A 57 -13.267 -26.207 14.827 1.00 23.02 H new ATOM 0 HB THR A 57 -13.327 -25.349 17.097 1.00 64.35 H new ATOM 0 HG1 THR A 57 -13.583 -22.996 15.502 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.160 -23.273 17.736 1.00 2.22 H new ATOM 0 HG22 THR A 57 -11.016 -24.552 17.264 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.380 -23.224 16.137 1.00 2.22 H new ATOM 740 N LYS A 58 -10.755 -24.446 13.817 1.00 5.52 N ATOM 741 CA LYS A 58 -10.244 -23.599 12.746 1.00 43.24 C ATOM 742 C LYS A 58 -10.752 -22.167 12.895 1.00 1.52 C ATOM 743 O LYS A 58 -11.265 -21.578 11.943 1.00 61.54 O ATOM 744 CB LYS A 58 -10.656 -24.158 11.383 1.00 22.53 C ATOM 745 CG LYS A 58 -10.246 -25.605 11.170 1.00 4.02 C ATOM 746 CD LYS A 58 -8.771 -25.721 10.822 1.00 42.13 C ATOM 747 CE LYS A 58 -8.508 -25.330 9.376 1.00 42.34 C ATOM 748 NZ LYS A 58 -8.894 -26.413 8.430 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.034 -24.862 14.407 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.156 -23.589 12.813 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -11.738 -24.076 11.278 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.213 -23.544 10.599 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -10.454 -26.180 12.072 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -10.845 -26.040 10.370 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -8.188 -25.081 11.485 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -8.436 -26.744 10.990 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -9.065 -24.424 9.138 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -7.451 -25.097 9.249 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -8.622 -26.143 7.463 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -8.408 -27.294 8.693 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -9.923 -26.560 8.472 1.00 70.32 H new ATOM 762 N THR A 59 -10.605 -21.614 14.095 1.00 13.45 N ATOM 763 CA THR A 59 -11.048 -20.252 14.367 1.00 21.01 C ATOM 764 C THR A 59 -9.979 -19.466 15.116 1.00 11.23 C ATOM 765 O THR A 59 -9.229 -20.025 15.917 1.00 63.41 O ATOM 766 CB THR A 59 -12.350 -20.241 15.190 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.308 -21.130 14.606 1.00 72.43 O ATOM 768 CG2 THR A 59 -12.933 -18.837 15.262 1.00 64.22 C ATOM 0 H THR A 59 -10.183 -22.088 14.893 1.00 13.45 H new ATOM 0 HA THR A 59 -11.232 -19.779 13.402 1.00 21.01 H new ATOM 0 HB THR A 59 -12.116 -20.574 16.201 1.00 70.22 H new ATOM 0 HG1 THR A 59 -14.132 -21.118 15.137 1.00 72.43 H new ATOM 0 HG21 THR A 59 -13.852 -18.854 15.848 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.214 -18.168 15.735 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.152 -18.482 14.255 1.00 64.22 H new ATOM 776 N PHE A 60 -9.916 -18.165 14.853 1.00 40.21 N ATOM 777 CA PHE A 60 -8.937 -17.300 15.503 1.00 72.32 C ATOM 778 C PHE A 60 -9.618 -16.351 16.486 1.00 20.51 C ATOM 779 O PHE A 60 -10.781 -15.986 16.310 1.00 43.12 O ATOM 780 CB PHE A 60 -8.159 -16.499 14.458 1.00 21.54 C ATOM 781 CG PHE A 60 -7.056 -17.281 13.803 1.00 54.41 C ATOM 782 CD1 PHE A 60 -7.331 -18.456 13.123 1.00 24.42 C ATOM 783 CD2 PHE A 60 -5.744 -16.841 13.867 1.00 32.55 C ATOM 784 CE1 PHE A 60 -6.319 -19.178 12.518 1.00 25.12 C ATOM 785 CE2 PHE A 60 -4.728 -17.557 13.264 1.00 70.10 C ATOM 786 CZ PHE A 60 -5.016 -18.728 12.590 1.00 54.13 C ATOM 0 H PHE A 60 -10.531 -17.686 14.195 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.242 -17.931 16.057 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.850 -16.149 13.691 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.734 -15.614 14.932 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -8.349 -18.813 13.065 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -5.513 -15.927 14.395 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -6.547 -20.092 11.990 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -3.710 -17.202 13.319 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.223 -19.291 12.120 1.00 54.13 H new ATOM 796 N THR A 61 -8.883 -15.953 17.520 1.00 13.13 N ATOM 797 CA THR A 61 -9.415 -15.048 18.531 1.00 24.22 C ATOM 798 C THR A 61 -8.299 -14.255 19.200 1.00 31.40 C ATOM 799 O THR A 61 -7.134 -14.650 19.160 1.00 13.31 O ATOM 800 CB THR A 61 -10.204 -15.814 19.611 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.805 -16.983 19.044 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.280 -14.930 20.223 1.00 33.02 C ATOM 0 H THR A 61 -7.918 -16.243 17.679 1.00 13.13 H new ATOM 0 HA THR A 61 -10.088 -14.361 18.018 1.00 24.22 H new ATOM 0 HB THR A 61 -9.508 -16.110 20.396 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.303 -17.464 19.738 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.824 -15.492 20.982 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.816 -14.056 20.681 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.972 -14.608 19.445 1.00 33.02 H new ATOM 810 N ILE A 62 -8.663 -13.134 19.814 1.00 1.52 N ATOM 811 CA ILE A 62 -7.691 -12.286 20.493 1.00 70.34 C ATOM 812 C ILE A 62 -8.313 -11.596 21.703 1.00 43.52 C ATOM 813 O ILE A 62 -9.342 -10.929 21.590 1.00 0.25 O ATOM 814 CB ILE A 62 -7.117 -11.216 19.545 1.00 1.43 C ATOM 815 CG1 ILE A 62 -6.114 -10.330 20.287 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.239 -10.375 18.954 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.434 -9.313 19.398 1.00 54.41 C ATOM 0 H ILE A 62 -9.623 -12.792 19.855 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.882 -12.937 20.825 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.596 -11.717 18.729 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.629 -9.809 21.094 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.355 -10.962 20.749 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -7.818 -9.623 18.286 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -8.919 -11.017 18.394 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.785 -9.881 19.757 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.737 -8.720 19.990 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -4.890 -9.828 18.606 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -6.184 -8.657 18.956 1.00 54.41 H new ATOM 829 N THR A 63 -7.680 -11.760 22.861 1.00 50.32 N ATOM 830 CA THR A 63 -8.171 -11.152 24.091 1.00 71.11 C ATOM 831 C THR A 63 -7.168 -10.148 24.646 1.00 75.02 C ATOM 832 O THR A 63 -5.973 -10.429 24.724 1.00 71.14 O ATOM 833 CB THR A 63 -8.462 -12.217 25.166 1.00 34.12 C ATOM 834 OG1 THR A 63 -7.316 -13.056 25.346 1.00 3.13 O ATOM 835 CG2 THR A 63 -9.662 -13.067 24.775 1.00 12.23 C ATOM 0 H THR A 63 -6.827 -12.308 22.972 1.00 50.32 H new ATOM 0 HA THR A 63 -9.098 -10.635 23.841 1.00 71.11 H new ATOM 0 HB THR A 63 -8.688 -11.705 26.101 1.00 34.12 H new ATOM 0 HG1 THR A 63 -6.505 -12.555 25.120 1.00 3.13 H new ATOM 0 HG21 THR A 63 -9.848 -13.812 25.549 1.00 12.23 H new ATOM 0 HG22 THR A 63 -10.539 -12.430 24.666 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.459 -13.570 23.829 1.00 12.23 H new ATOM 843 N GLU A 64 -7.663 -8.975 25.031 1.00 0.03 N ATOM 844 CA GLU A 64 -6.808 -7.928 25.579 1.00 64.34 C ATOM 845 C GLU A 64 -7.132 -7.676 27.049 1.00 63.24 C ATOM 846 O GLU A 64 -8.155 -7.076 27.374 1.00 41.45 O ATOM 847 CB GLU A 64 -6.974 -6.634 24.779 1.00 40.12 C ATOM 848 CG GLU A 64 -5.901 -5.598 25.072 1.00 63.30 C ATOM 849 CD GLU A 64 -6.183 -4.807 26.335 1.00 22.21 C ATOM 850 OE1 GLU A 64 -5.316 -4.801 27.235 1.00 64.13 O ATOM 851 OE2 GLU A 64 -7.268 -4.197 26.425 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.651 -8.726 24.974 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.773 -8.262 25.505 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -6.959 -6.870 23.715 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.952 -6.204 24.997 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -4.936 -6.097 25.168 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -5.823 -4.912 24.228 1.00 63.30 H new TER 858 GLU A 64