USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 617 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 74 ASN :FLIP amide:sc= -0.225 F(o=-2.7!,f=-0.23) USER MOD Set 1.2: A 81 ASN :FLIP amide:sc=-0.00735 F(o=-1.9!,f=-0.23) USER MOD Set 2.1: A 50 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 51 HIS : no HE2:sc= 0.939 K(o=0.94,f=-5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -4.42 F(o=-9.2!,f=-4.4) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 1.19 (180deg=0.927) USER MOD Single : A 31 GLN : amide:sc= -0.112 K(o=-0.11,f=-0.78) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.749 K(o=0.75,f=-0.095) USER MOD Single : A 44 LYS NZ :NH3+ 160:sc= -0.0783 (180deg=-0.51) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 3:sc= 0.442 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 167:sc= -1.15 (180deg=-1.33) USER MOD Single : A 65 LYS NZ :NH3+ -134:sc= 1.22 (180deg=-0.12!) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 MET CE :methyl 138:sc= -3.96! (180deg=-4.29!) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 159:sc= -0.845 (180deg=-1.45!) USER MOD Single : A 94 THR OG1 : rot -85:sc= -0.187 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 25 14.740 -1.098 7.167 1.00 2.19 N ATOM 2 CA LEU A 25 15.036 -1.217 5.724 1.00 2.00 C ATOM 3 C LEU A 25 15.877 -0.034 5.265 1.00 2.03 C ATOM 4 O LEU A 25 15.793 1.051 5.840 1.00 2.16 O ATOM 5 CB LEU A 25 13.732 -1.286 4.930 1.00 1.86 C ATOM 6 CG LEU A 25 12.857 -2.507 5.227 1.00 1.84 C ATOM 7 CD1 LEU A 25 11.511 -2.377 4.542 1.00 2.04 C ATOM 8 CD2 LEU A 25 13.554 -3.785 4.788 1.00 2.35 C ATOM 0 HA LEU A 25 15.601 -2.133 5.549 1.00 2.00 H new ATOM 0 HB2 LEU A 25 13.153 -0.385 5.132 1.00 1.86 H new ATOM 0 HB3 LEU A 25 13.971 -1.279 3.867 1.00 1.86 H new ATOM 0 HG LEU A 25 12.694 -2.556 6.304 1.00 1.84 H new ATOM 0 HD11 LEU A 25 10.903 -3.254 4.765 1.00 2.04 H new ATOM 0 HD12 LEU A 25 11.004 -1.483 4.904 1.00 2.04 H new ATOM 0 HD13 LEU A 25 11.657 -2.301 3.465 1.00 2.04 H new ATOM 0 HD21 LEU A 25 12.916 -4.641 5.008 1.00 2.35 H new ATOM 0 HD22 LEU A 25 13.749 -3.743 3.716 1.00 2.35 H new ATOM 0 HD23 LEU A 25 14.497 -3.888 5.325 1.00 2.35 H new ATOM 22 N SER A 26 16.686 -0.245 4.236 1.00 2.05 N ATOM 23 CA SER A 26 17.601 0.783 3.762 1.00 2.13 C ATOM 24 C SER A 26 16.924 1.676 2.724 1.00 1.83 C ATOM 25 O SER A 26 15.769 1.464 2.375 1.00 1.63 O ATOM 26 CB SER A 26 18.842 0.116 3.187 1.00 2.37 C ATOM 27 OG SER A 26 19.337 -0.870 4.078 1.00 2.73 O ATOM 0 H SER A 26 16.727 -1.120 3.713 1.00 2.05 H new ATOM 0 HA SER A 26 17.893 1.421 4.596 1.00 2.13 H new ATOM 0 HB2 SER A 26 18.604 -0.341 2.226 1.00 2.37 H new ATOM 0 HB3 SER A 26 19.611 0.865 3.002 1.00 2.37 H new ATOM 0 HG SER A 26 20.134 -1.290 3.692 1.00 2.73 H new ATOM 33 N GLU A 27 17.637 2.675 2.226 1.00 1.84 N ATOM 34 CA GLU A 27 17.029 3.672 1.353 1.00 1.64 C ATOM 35 C GLU A 27 17.029 3.223 -0.104 1.00 1.38 C ATOM 36 O GLU A 27 16.254 3.738 -0.903 1.00 1.18 O ATOM 37 CB GLU A 27 17.750 5.019 1.479 1.00 1.82 C ATOM 38 CG GLU A 27 17.544 5.725 2.815 1.00 2.09 C ATOM 39 CD GLU A 27 18.180 5.003 3.987 1.00 2.19 C ATOM 40 OE1 GLU A 27 19.377 5.239 4.253 1.00 2.50 O ATOM 41 OE2 GLU A 27 17.489 4.197 4.641 1.00 2.66 O ATOM 0 H GLU A 27 18.630 2.818 2.409 1.00 1.84 H new ATOM 0 HA GLU A 27 15.994 3.788 1.674 1.00 1.64 H new ATOM 0 HB2 GLU A 27 18.818 4.861 1.327 1.00 1.82 H new ATOM 0 HB3 GLU A 27 17.408 5.676 0.679 1.00 1.82 H new ATOM 0 HG2 GLU A 27 17.957 6.732 2.752 1.00 2.09 H new ATOM 0 HG3 GLU A 27 16.475 5.830 3.000 1.00 2.09 H new ATOM 48 N GLU A 28 17.886 2.270 -0.456 1.00 1.45 N ATOM 49 CA GLU A 28 17.880 1.722 -1.810 1.00 1.33 C ATOM 50 C GLU A 28 16.542 1.055 -2.106 1.00 1.15 C ATOM 51 O GLU A 28 15.979 1.220 -3.191 1.00 1.01 O ATOM 52 CB GLU A 28 19.016 0.732 -2.022 1.00 1.59 C ATOM 53 CG GLU A 28 19.103 -0.333 -0.960 1.00 1.83 C ATOM 54 CD GLU A 28 20.135 -0.017 0.099 1.00 2.29 C ATOM 55 OE1 GLU A 28 20.103 1.104 0.648 1.00 2.57 O ATOM 56 OE2 GLU A 28 20.977 -0.886 0.391 1.00 2.53 O ATOM 0 H GLU A 28 18.585 1.865 0.167 1.00 1.45 H new ATOM 0 HA GLU A 28 18.028 2.552 -2.501 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.891 0.253 -2.993 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.959 1.277 -2.054 1.00 1.59 H new ATOM 0 HG2 GLU A 28 18.128 -0.450 -0.488 1.00 1.83 H new ATOM 0 HG3 GLU A 28 19.348 -1.287 -1.427 1.00 1.83 H new ATOM 63 N GLN A 29 16.024 0.320 -1.127 1.00 1.23 N ATOM 64 CA GLN A 29 14.724 -0.315 -1.266 1.00 1.11 C ATOM 65 C GLN A 29 13.632 0.747 -1.238 1.00 0.88 C ATOM 66 O GLN A 29 12.556 0.578 -1.813 1.00 0.73 O ATOM 67 CB GLN A 29 14.503 -1.368 -0.166 1.00 1.29 C ATOM 68 CG GLN A 29 14.451 -0.836 1.252 1.00 1.88 C ATOM 69 CD GLN A 29 13.043 -0.468 1.681 1.00 2.64 C ATOM 70 OE1 GLN A 29 12.059 -1.160 1.134 1.00 3.15 O flip ATOM 71 NE2 GLN A 29 12.842 0.427 2.493 1.00 3.30 N flip ATOM 0 H GLN A 29 16.485 0.151 -0.233 1.00 1.23 H new ATOM 0 HA GLN A 29 14.685 -0.834 -2.223 1.00 1.11 H new ATOM 0 HB2 GLN A 29 13.570 -1.892 -0.372 1.00 1.29 H new ATOM 0 HB3 GLN A 29 15.303 -2.106 -0.229 1.00 1.29 H new ATOM 0 HG2 GLN A 29 14.851 -1.587 1.934 1.00 1.88 H new ATOM 0 HG3 GLN A 29 15.093 0.041 1.332 1.00 1.88 H new ATOM 0 HE21 GLN A 29 13.628 0.939 2.893 1.00 3.30 H new ATOM 0 HE22 GLN A 29 11.888 0.661 2.769 1.00 3.30 H new ATOM 80 N LYS A 30 13.939 1.855 -0.581 1.00 0.95 N ATOM 81 CA LYS A 30 13.025 2.974 -0.507 1.00 0.92 C ATOM 82 C LYS A 30 12.972 3.730 -1.816 1.00 0.75 C ATOM 83 O LYS A 30 11.955 4.324 -2.143 1.00 0.72 O ATOM 84 CB LYS A 30 13.408 3.906 0.633 1.00 1.20 C ATOM 85 CG LYS A 30 12.650 3.579 1.891 1.00 1.50 C ATOM 86 CD LYS A 30 13.558 3.358 3.084 1.00 1.83 C ATOM 87 CE LYS A 30 14.023 4.669 3.682 1.00 1.97 C ATOM 88 NZ LYS A 30 14.884 4.466 4.880 1.00 2.57 N ATOM 0 H LYS A 30 14.821 1.999 -0.090 1.00 0.95 H new ATOM 0 HA LYS A 30 12.029 2.576 -0.311 1.00 0.92 H new ATOM 0 HB2 LYS A 30 14.479 3.830 0.822 1.00 1.20 H new ATOM 0 HB3 LYS A 30 13.208 4.938 0.344 1.00 1.20 H new ATOM 0 HG2 LYS A 30 11.957 4.390 2.113 1.00 1.50 H new ATOM 0 HG3 LYS A 30 12.050 2.684 1.726 1.00 1.50 H new ATOM 0 HD2 LYS A 30 13.030 2.779 3.842 1.00 1.83 H new ATOM 0 HD3 LYS A 30 14.423 2.769 2.779 1.00 1.83 H new ATOM 0 HE2 LYS A 30 14.576 5.233 2.931 1.00 1.97 H new ATOM 0 HE3 LYS A 30 13.156 5.269 3.957 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 15.067 5.383 5.335 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 14.401 3.836 5.552 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 15.786 4.037 4.591 1.00 2.57 H new ATOM 102 N GLN A 31 14.054 3.696 -2.572 1.00 0.77 N ATOM 103 CA GLN A 31 14.069 4.347 -3.869 1.00 0.75 C ATOM 104 C GLN A 31 13.002 3.733 -4.767 1.00 0.64 C ATOM 105 O GLN A 31 12.339 4.430 -5.535 1.00 0.75 O ATOM 106 CB GLN A 31 15.445 4.224 -4.523 1.00 0.87 C ATOM 107 CG GLN A 31 16.547 4.964 -3.783 1.00 1.12 C ATOM 108 CD GLN A 31 16.314 6.461 -3.742 1.00 1.93 C ATOM 109 OE1 GLN A 31 15.703 7.032 -4.644 1.00 2.61 O ATOM 110 NE2 GLN A 31 16.808 7.108 -2.702 1.00 2.55 N ATOM 0 H GLN A 31 14.924 3.230 -2.315 1.00 0.77 H new ATOM 0 HA GLN A 31 13.853 5.406 -3.729 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.711 3.169 -4.591 1.00 0.87 H new ATOM 0 HB3 GLN A 31 15.387 4.604 -5.543 1.00 0.87 H new ATOM 0 HG2 GLN A 31 16.616 4.582 -2.764 1.00 1.12 H new ATOM 0 HG3 GLN A 31 17.503 4.761 -4.265 1.00 1.12 H new ATOM 0 HE21 GLN A 31 17.309 6.598 -1.975 1.00 2.55 H new ATOM 0 HE22 GLN A 31 16.689 8.118 -2.626 1.00 2.55 H new ATOM 119 N GLU A 32 12.840 2.423 -4.642 1.00 0.58 N ATOM 120 CA GLU A 32 11.813 1.694 -5.375 1.00 0.62 C ATOM 121 C GLU A 32 10.436 1.978 -4.783 1.00 0.56 C ATOM 122 O GLU A 32 9.553 2.529 -5.439 1.00 0.62 O ATOM 123 CB GLU A 32 12.072 0.190 -5.284 1.00 0.77 C ATOM 124 CG GLU A 32 13.491 -0.232 -5.614 1.00 1.09 C ATOM 125 CD GLU A 32 13.757 -1.671 -5.221 1.00 1.90 C ATOM 126 OE1 GLU A 32 13.436 -2.580 -6.016 1.00 2.03 O ATOM 127 OE2 GLU A 32 14.268 -1.904 -4.110 1.00 2.77 O ATOM 0 H GLU A 32 13.413 1.838 -4.034 1.00 0.58 H new ATOM 0 HA GLU A 32 11.844 2.019 -6.415 1.00 0.62 H new ATOM 0 HB2 GLU A 32 11.834 -0.145 -4.275 1.00 0.77 H new ATOM 0 HB3 GLU A 32 11.389 -0.324 -5.960 1.00 0.77 H new ATOM 0 HG2 GLU A 32 13.667 -0.109 -6.683 1.00 1.09 H new ATOM 0 HG3 GLU A 32 14.194 0.422 -5.097 1.00 1.09 H new ATOM 134 N ILE A 33 10.283 1.606 -3.520 1.00 0.51 N ATOM 135 CA ILE A 33 8.995 1.617 -2.849 1.00 0.51 C ATOM 136 C ILE A 33 8.444 3.027 -2.640 1.00 0.50 C ATOM 137 O ILE A 33 7.241 3.252 -2.760 1.00 0.54 O ATOM 138 CB ILE A 33 9.095 0.866 -1.502 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.254 -0.634 -1.773 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.891 1.142 -0.612 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.220 -1.493 -0.532 1.00 0.68 C ATOM 0 H ILE A 33 11.053 1.287 -2.932 1.00 0.51 H new ATOM 0 HA ILE A 33 8.289 1.104 -3.502 1.00 0.51 H new ATOM 0 HB ILE A 33 9.970 1.229 -0.962 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.460 -0.956 -2.447 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.199 -0.800 -2.291 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.999 0.596 0.325 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.829 2.210 -0.405 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.982 0.817 -1.119 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.339 -2.540 -0.811 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.031 -1.201 0.135 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.265 -1.359 -0.023 1.00 0.68 H new ATOM 153 N LYS A 34 9.305 3.987 -2.359 1.00 0.53 N ATOM 154 CA LYS A 34 8.830 5.328 -2.076 1.00 0.60 C ATOM 155 C LYS A 34 8.483 6.073 -3.353 1.00 0.54 C ATOM 156 O LYS A 34 7.564 6.891 -3.359 1.00 0.59 O ATOM 157 CB LYS A 34 9.834 6.121 -1.254 1.00 0.76 C ATOM 158 CG LYS A 34 9.344 7.511 -0.908 1.00 1.13 C ATOM 159 CD LYS A 34 9.698 7.880 0.512 1.00 1.13 C ATOM 160 CE LYS A 34 11.201 7.885 0.720 1.00 1.48 C ATOM 161 NZ LYS A 34 11.586 8.378 2.068 1.00 1.85 N ATOM 0 H LYS A 34 10.317 3.868 -2.321 1.00 0.53 H new ATOM 0 HA LYS A 34 7.921 5.223 -1.483 1.00 0.60 H new ATOM 0 HB2 LYS A 34 10.052 5.579 -0.334 1.00 0.76 H new ATOM 0 HB3 LYS A 34 10.770 6.198 -1.808 1.00 0.76 H new ATOM 0 HG2 LYS A 34 9.783 8.235 -1.594 1.00 1.13 H new ATOM 0 HG3 LYS A 34 8.263 7.561 -1.040 1.00 1.13 H new ATOM 0 HD2 LYS A 34 9.293 8.864 0.746 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.235 7.173 1.200 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.587 6.875 0.582 1.00 1.48 H new ATOM 0 HE3 LYS A 34 11.668 8.512 -0.040 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 12.622 8.362 2.161 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 11.242 9.351 2.193 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 11.164 7.766 2.795 1.00 1.85 H new ATOM 175 N GLU A 35 9.193 5.800 -4.442 1.00 0.52 N ATOM 176 CA GLU A 35 8.824 6.409 -5.707 1.00 0.58 C ATOM 177 C GLU A 35 7.519 5.784 -6.181 1.00 0.53 C ATOM 178 O GLU A 35 6.729 6.413 -6.885 1.00 0.58 O ATOM 179 CB GLU A 35 9.923 6.259 -6.763 1.00 0.72 C ATOM 180 CG GLU A 35 9.888 4.954 -7.537 1.00 1.17 C ATOM 181 CD GLU A 35 10.757 5.001 -8.773 1.00 1.51 C ATOM 182 OE1 GLU A 35 10.664 5.995 -9.530 1.00 1.97 O ATOM 183 OE2 GLU A 35 11.522 4.042 -9.009 1.00 2.02 O ATOM 0 H GLU A 35 10.002 5.180 -4.474 1.00 0.52 H new ATOM 0 HA GLU A 35 8.692 7.481 -5.558 1.00 0.58 H new ATOM 0 HB2 GLU A 35 9.845 7.086 -7.469 1.00 0.72 H new ATOM 0 HB3 GLU A 35 10.893 6.349 -6.273 1.00 0.72 H new ATOM 0 HG2 GLU A 35 10.221 4.141 -6.891 1.00 1.17 H new ATOM 0 HG3 GLU A 35 8.861 4.732 -7.825 1.00 1.17 H new ATOM 190 N ALA A 36 7.293 4.542 -5.765 1.00 0.47 N ATOM 191 CA ALA A 36 6.019 3.886 -5.980 1.00 0.45 C ATOM 192 C ALA A 36 4.943 4.559 -5.140 1.00 0.39 C ATOM 193 O ALA A 36 3.841 4.795 -5.620 1.00 0.40 O ATOM 194 CB ALA A 36 6.111 2.405 -5.652 1.00 0.52 C ATOM 0 H ALA A 36 7.983 3.972 -5.275 1.00 0.47 H new ATOM 0 HA ALA A 36 5.752 3.978 -7.033 1.00 0.45 H new ATOM 0 HB1 ALA A 36 5.143 1.934 -5.821 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.859 1.936 -6.292 1.00 0.52 H new ATOM 0 HB3 ALA A 36 6.397 2.281 -4.608 1.00 0.52 H new ATOM 200 N PHE A 37 5.273 4.883 -3.887 1.00 0.38 N ATOM 201 CA PHE A 37 4.366 5.609 -3.016 1.00 0.36 C ATOM 202 C PHE A 37 4.027 6.962 -3.636 1.00 0.37 C ATOM 203 O PHE A 37 2.871 7.369 -3.674 1.00 0.42 O ATOM 204 CB PHE A 37 5.024 5.795 -1.648 1.00 0.37 C ATOM 205 CG PHE A 37 4.135 6.414 -0.616 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.254 5.636 0.110 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.188 7.775 -0.368 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.439 6.202 1.067 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.374 8.348 0.588 1.00 0.61 C ATOM 210 CZ PHE A 37 2.497 7.562 1.308 1.00 0.58 C ATOM 0 H PHE A 37 6.168 4.649 -3.458 1.00 0.38 H new ATOM 0 HA PHE A 37 3.441 5.045 -2.892 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.361 4.824 -1.285 1.00 0.37 H new ATOM 0 HB3 PHE A 37 5.911 6.417 -1.766 1.00 0.37 H new ATOM 0 HD1 PHE A 37 3.203 4.573 -0.074 1.00 0.44 H new ATOM 0 HD2 PHE A 37 4.873 8.394 -0.928 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.755 5.583 1.629 1.00 0.52 H new ATOM 0 HE2 PHE A 37 3.423 9.411 0.773 1.00 0.61 H new ATOM 0 HZ PHE A 37 1.859 8.008 2.057 1.00 0.58 H new ATOM 220 N ASP A 38 5.060 7.634 -4.133 1.00 0.39 N ATOM 221 CA ASP A 38 4.919 8.918 -4.821 1.00 0.46 C ATOM 222 C ASP A 38 4.008 8.791 -6.037 1.00 0.44 C ATOM 223 O ASP A 38 3.231 9.692 -6.352 1.00 0.53 O ATOM 224 CB ASP A 38 6.306 9.406 -5.247 1.00 0.57 C ATOM 225 CG ASP A 38 6.270 10.639 -6.125 1.00 1.20 C ATOM 226 OD1 ASP A 38 5.957 11.737 -5.616 1.00 1.20 O ATOM 227 OD2 ASP A 38 6.582 10.516 -7.329 1.00 2.10 O ATOM 0 H ASP A 38 6.023 7.305 -4.071 1.00 0.39 H new ATOM 0 HA ASP A 38 4.464 9.639 -4.141 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.896 9.621 -4.356 1.00 0.57 H new ATOM 0 HB3 ASP A 38 6.816 8.604 -5.781 1.00 0.57 H new ATOM 232 N LEU A 39 4.112 7.654 -6.706 1.00 0.40 N ATOM 233 CA LEU A 39 3.315 7.369 -7.890 1.00 0.43 C ATOM 234 C LEU A 39 1.874 7.013 -7.526 1.00 0.46 C ATOM 235 O LEU A 39 0.929 7.504 -8.147 1.00 0.55 O ATOM 236 CB LEU A 39 3.964 6.222 -8.669 1.00 0.46 C ATOM 237 CG LEU A 39 3.069 5.537 -9.705 1.00 0.53 C ATOM 238 CD1 LEU A 39 2.685 6.509 -10.811 1.00 1.27 C ATOM 239 CD2 LEU A 39 3.764 4.312 -10.279 1.00 1.09 C ATOM 0 H LEU A 39 4.750 6.903 -6.444 1.00 0.40 H new ATOM 0 HA LEU A 39 3.282 8.266 -8.509 1.00 0.43 H new ATOM 0 HB2 LEU A 39 4.849 6.606 -9.177 1.00 0.46 H new ATOM 0 HB3 LEU A 39 4.306 5.471 -7.957 1.00 0.46 H new ATOM 0 HG LEU A 39 2.154 5.212 -9.210 1.00 0.53 H new ATOM 0 HD11 LEU A 39 2.049 6.002 -11.537 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.145 7.353 -10.382 1.00 1.27 H new ATOM 0 HD13 LEU A 39 3.586 6.869 -11.308 1.00 1.27 H new ATOM 0 HD21 LEU A 39 3.115 3.836 -11.014 1.00 1.09 H new ATOM 0 HD22 LEU A 39 4.695 4.613 -10.759 1.00 1.09 H new ATOM 0 HD23 LEU A 39 3.981 3.607 -9.476 1.00 1.09 H new ATOM 251 N PHE A 40 1.705 6.154 -6.528 1.00 0.48 N ATOM 252 CA PHE A 40 0.377 5.693 -6.144 1.00 0.58 C ATOM 253 C PHE A 40 -0.415 6.796 -5.473 1.00 0.55 C ATOM 254 O PHE A 40 -1.638 6.827 -5.573 1.00 0.63 O ATOM 255 CB PHE A 40 0.457 4.461 -5.246 1.00 0.74 C ATOM 256 CG PHE A 40 1.070 3.279 -5.936 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.774 3.018 -7.262 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.942 2.438 -5.265 1.00 0.74 C ATOM 259 CE1 PHE A 40 1.332 1.939 -7.909 1.00 1.38 C ATOM 260 CE2 PHE A 40 2.505 1.355 -5.907 1.00 1.01 C ATOM 261 CZ PHE A 40 2.202 1.105 -7.232 1.00 1.36 C ATOM 0 H PHE A 40 2.467 5.764 -5.973 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.147 5.410 -7.057 1.00 0.58 H new ATOM 0 HB2 PHE A 40 1.042 4.701 -4.358 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.545 4.199 -4.906 1.00 0.74 H new ATOM 0 HD1 PHE A 40 0.097 3.669 -7.796 1.00 0.92 H new ATOM 0 HD2 PHE A 40 2.183 2.632 -4.230 1.00 0.74 H new ATOM 0 HE1 PHE A 40 1.091 1.744 -8.944 1.00 1.38 H new ATOM 0 HE2 PHE A 40 3.182 0.703 -5.375 1.00 1.01 H new ATOM 0 HZ PHE A 40 2.644 0.259 -7.738 1.00 1.36 H new ATOM 271 N ASP A 41 0.284 7.699 -4.791 1.00 0.53 N ATOM 272 CA ASP A 41 -0.349 8.899 -4.273 1.00 0.58 C ATOM 273 C ASP A 41 -0.801 9.767 -5.435 1.00 0.69 C ATOM 274 O ASP A 41 -0.008 10.468 -6.072 1.00 1.27 O ATOM 275 CB ASP A 41 0.592 9.672 -3.337 1.00 0.65 C ATOM 276 CG ASP A 41 0.201 11.134 -3.162 1.00 0.86 C ATOM 277 OD1 ASP A 41 -1.005 11.436 -3.030 1.00 1.23 O ATOM 278 OD2 ASP A 41 1.114 11.993 -3.160 1.00 1.32 O ATOM 0 H ASP A 41 1.280 7.620 -4.587 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.218 8.612 -3.681 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.602 9.186 -2.361 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.607 9.619 -3.730 1.00 0.65 H new ATOM 283 N THR A 42 -2.074 9.656 -5.741 1.00 0.79 N ATOM 284 CA THR A 42 -2.687 10.436 -6.791 1.00 0.92 C ATOM 285 C THR A 42 -3.717 11.360 -6.172 1.00 1.07 C ATOM 286 O THR A 42 -4.386 12.142 -6.853 1.00 1.16 O ATOM 287 CB THR A 42 -3.346 9.523 -7.845 1.00 0.95 C ATOM 288 OG1 THR A 42 -4.167 8.534 -7.201 1.00 1.00 O ATOM 289 CG2 THR A 42 -2.290 8.829 -8.694 1.00 1.08 C ATOM 0 H THR A 42 -2.715 9.020 -5.267 1.00 0.79 H new ATOM 0 HA THR A 42 -1.921 11.022 -7.298 1.00 0.92 H new ATOM 0 HB THR A 42 -3.966 10.145 -8.491 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.582 7.961 -7.879 1.00 1.00 H new ATOM 0 HG21 THR A 42 -2.777 8.190 -9.431 1.00 1.08 H new ATOM 0 HG22 THR A 42 -1.685 9.577 -9.206 1.00 1.08 H new ATOM 0 HG23 THR A 42 -1.650 8.222 -8.054 1.00 1.08 H new ATOM 297 N ASN A 43 -3.801 11.264 -4.854 1.00 1.32 N ATOM 298 CA ASN A 43 -4.771 11.997 -4.072 1.00 1.61 C ATOM 299 C ASN A 43 -4.310 13.434 -3.871 1.00 1.76 C ATOM 300 O ASN A 43 -4.856 14.353 -4.487 1.00 2.46 O ATOM 301 CB ASN A 43 -4.960 11.293 -2.726 1.00 1.71 C ATOM 302 CG ASN A 43 -6.400 11.269 -2.264 1.00 2.12 C ATOM 303 OD1 ASN A 43 -7.153 12.225 -2.462 1.00 2.53 O ATOM 304 ND2 ASN A 43 -6.801 10.154 -1.681 1.00 2.70 N ATOM 0 H ASN A 43 -3.189 10.668 -4.296 1.00 1.32 H new ATOM 0 HA ASN A 43 -5.725 12.023 -4.599 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -4.593 10.270 -2.804 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -4.352 11.794 -1.973 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -7.769 10.059 -1.374 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -6.143 9.388 -1.538 1.00 2.70 H new ATOM 311 N LYS A 44 -3.268 13.609 -3.050 1.00 1.55 N ATOM 312 CA LYS A 44 -2.719 14.932 -2.737 1.00 1.81 C ATOM 313 C LYS A 44 -1.791 14.853 -1.535 1.00 1.50 C ATOM 314 O LYS A 44 -0.653 15.324 -1.574 1.00 1.91 O ATOM 315 CB LYS A 44 -3.823 15.945 -2.425 1.00 2.48 C ATOM 316 CG LYS A 44 -3.309 17.369 -2.321 1.00 3.08 C ATOM 317 CD LYS A 44 -4.433 18.355 -2.064 1.00 3.52 C ATOM 318 CE LYS A 44 -3.929 19.783 -2.147 1.00 3.55 C ATOM 319 NZ LYS A 44 -3.403 20.101 -3.500 1.00 3.97 N ATOM 0 H LYS A 44 -2.784 12.840 -2.586 1.00 1.55 H new ATOM 0 HA LYS A 44 -2.171 15.262 -3.619 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -4.585 15.895 -3.203 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -4.307 15.670 -1.488 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -2.577 17.434 -1.516 1.00 3.08 H new ATOM 0 HG3 LYS A 44 -2.793 17.638 -3.243 1.00 3.08 H new ATOM 0 HD2 LYS A 44 -5.229 18.203 -2.793 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -4.863 18.174 -1.079 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -4.739 20.470 -1.900 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -3.144 19.936 -1.406 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -3.385 21.132 -3.632 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -2.439 19.723 -3.595 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -4.016 19.670 -4.221 1.00 3.97 H new ATOM 333 N THR A 45 -2.297 14.264 -0.464 1.00 1.26 N ATOM 334 CA THR A 45 -1.573 14.193 0.789 1.00 1.25 C ATOM 335 C THR A 45 -0.626 12.997 0.793 1.00 1.10 C ATOM 336 O THR A 45 -0.788 12.072 0.001 1.00 1.73 O ATOM 337 CB THR A 45 -2.559 14.093 1.980 1.00 1.42 C ATOM 338 OG1 THR A 45 -1.859 14.187 3.226 1.00 1.60 O ATOM 339 CG2 THR A 45 -3.350 12.790 1.933 1.00 1.55 C ATOM 0 H THR A 45 -3.217 13.824 -0.441 1.00 1.26 H new ATOM 0 HA THR A 45 -0.985 15.105 0.896 1.00 1.25 H new ATOM 0 HB THR A 45 -3.257 14.926 1.899 1.00 1.42 H new ATOM 0 HG1 THR A 45 -2.498 14.124 3.966 1.00 1.60 H new ATOM 0 HG21 THR A 45 -4.033 12.748 2.781 1.00 1.55 H new ATOM 0 HG22 THR A 45 -3.920 12.744 1.005 1.00 1.55 H new ATOM 0 HG23 THR A 45 -2.663 11.945 1.979 1.00 1.55 H new ATOM 347 N GLY A 46 0.360 13.023 1.682 1.00 0.82 N ATOM 348 CA GLY A 46 1.304 11.923 1.789 1.00 0.77 C ATOM 349 C GLY A 46 0.707 10.721 2.498 1.00 0.64 C ATOM 350 O GLY A 46 1.211 10.279 3.533 1.00 0.67 O ATOM 0 H GLY A 46 0.524 13.790 2.334 1.00 0.82 H new ATOM 0 HA2 GLY A 46 1.631 11.629 0.792 1.00 0.77 H new ATOM 0 HA3 GLY A 46 2.190 12.258 2.329 1.00 0.77 H new ATOM 354 N SER A 47 -0.382 10.207 1.944 1.00 0.55 N ATOM 355 CA SER A 47 -1.086 9.062 2.496 1.00 0.54 C ATOM 356 C SER A 47 -1.924 8.421 1.401 1.00 0.49 C ATOM 357 O SER A 47 -2.374 9.103 0.485 1.00 0.55 O ATOM 358 CB SER A 47 -1.982 9.488 3.663 1.00 0.68 C ATOM 359 OG SER A 47 -1.216 10.010 4.735 1.00 1.33 O ATOM 0 H SER A 47 -0.804 10.577 1.092 1.00 0.55 H new ATOM 0 HA SER A 47 -0.359 8.343 2.873 1.00 0.54 H new ATOM 0 HB2 SER A 47 -2.694 10.239 3.322 1.00 0.68 H new ATOM 0 HB3 SER A 47 -2.562 8.633 4.010 1.00 0.68 H new ATOM 0 HG SER A 47 -0.269 10.023 4.484 1.00 1.33 H new ATOM 365 N ILE A 48 -2.135 7.119 1.498 1.00 0.45 N ATOM 366 CA ILE A 48 -2.844 6.389 0.455 1.00 0.45 C ATOM 367 C ILE A 48 -4.268 6.058 0.890 1.00 0.47 C ATOM 368 O ILE A 48 -4.492 5.616 2.019 1.00 0.52 O ATOM 369 CB ILE A 48 -2.110 5.075 0.093 1.00 0.51 C ATOM 370 CG1 ILE A 48 -0.642 5.349 -0.233 1.00 0.67 C ATOM 371 CG2 ILE A 48 -2.787 4.379 -1.078 1.00 1.11 C ATOM 372 CD1 ILE A 48 -0.437 6.269 -1.420 1.00 0.74 C ATOM 0 H ILE A 48 -1.828 6.546 2.284 1.00 0.45 H new ATOM 0 HA ILE A 48 -2.875 7.035 -0.422 1.00 0.45 H new ATOM 0 HB ILE A 48 -2.158 4.415 0.959 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -0.162 5.788 0.641 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.141 4.401 -0.430 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -2.252 3.459 -1.313 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -3.818 4.143 -0.814 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -2.777 5.036 -1.947 1.00 1.11 H new ATOM 0 HD11 ILE A 48 0.630 6.415 -1.587 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -0.886 5.823 -2.308 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -0.907 7.232 -1.220 1.00 0.74 H new ATOM 384 N ASP A 49 -5.216 6.280 -0.010 1.00 0.50 N ATOM 385 CA ASP A 49 -6.606 5.900 0.214 1.00 0.57 C ATOM 386 C ASP A 49 -6.893 4.625 -0.566 1.00 0.54 C ATOM 387 O ASP A 49 -6.199 4.327 -1.539 1.00 0.51 O ATOM 388 CB ASP A 49 -7.545 7.028 -0.246 1.00 0.71 C ATOM 389 CG ASP A 49 -9.019 6.687 -0.107 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.571 6.042 -1.023 1.00 0.87 O ATOM 391 OD2 ASP A 49 -9.639 7.077 0.898 1.00 1.51 O ATOM 0 H ASP A 49 -5.046 6.726 -0.911 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.776 5.728 1.277 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -7.332 7.926 0.334 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.332 7.264 -1.289 1.00 0.71 H new ATOM 396 N TYR A 50 -7.905 3.869 -0.152 1.00 0.63 N ATOM 397 CA TYR A 50 -8.189 2.575 -0.766 1.00 0.68 C ATOM 398 C TYR A 50 -8.559 2.727 -2.244 1.00 0.67 C ATOM 399 O TYR A 50 -8.471 1.769 -3.014 1.00 0.75 O ATOM 400 CB TYR A 50 -9.286 1.826 -0.002 1.00 0.88 C ATOM 401 CG TYR A 50 -10.670 2.427 -0.117 1.00 1.36 C ATOM 402 CD1 TYR A 50 -11.058 3.496 0.682 1.00 1.76 C ATOM 403 CD2 TYR A 50 -11.595 1.907 -1.016 1.00 1.73 C ATOM 404 CE1 TYR A 50 -12.328 4.031 0.585 1.00 2.45 C ATOM 405 CE2 TYR A 50 -12.865 2.436 -1.116 1.00 2.37 C ATOM 406 CZ TYR A 50 -13.226 3.498 -0.315 1.00 2.72 C ATOM 407 OH TYR A 50 -14.491 4.023 -0.413 1.00 3.44 O ATOM 0 H TYR A 50 -8.540 4.128 0.603 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.277 1.981 -0.711 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -9.322 0.798 -0.362 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -9.011 1.785 1.052 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -10.357 3.914 1.389 1.00 1.76 H new ATOM 0 HD2 TYR A 50 -11.314 1.076 -1.646 1.00 1.73 H new ATOM 0 HE1 TYR A 50 -12.616 4.863 1.211 1.00 2.45 H new ATOM 0 HE2 TYR A 50 -13.573 2.020 -1.818 1.00 2.37 H new ATOM 0 HH TYR A 50 -14.996 3.533 -1.095 1.00 3.44 H new ATOM 417 N HIS A 51 -8.962 3.934 -2.638 1.00 0.68 N ATOM 418 CA HIS A 51 -9.242 4.226 -4.041 1.00 0.81 C ATOM 419 C HIS A 51 -7.990 4.041 -4.889 1.00 0.70 C ATOM 420 O HIS A 51 -8.031 3.407 -5.943 1.00 0.73 O ATOM 421 CB HIS A 51 -9.768 5.656 -4.216 1.00 1.08 C ATOM 422 CG HIS A 51 -11.208 5.836 -3.840 1.00 1.40 C ATOM 423 ND1 HIS A 51 -11.616 6.228 -2.586 1.00 2.17 N ATOM 424 CD2 HIS A 51 -12.339 5.702 -4.573 1.00 1.97 C ATOM 425 CE1 HIS A 51 -12.929 6.327 -2.560 1.00 2.73 C ATOM 426 NE2 HIS A 51 -13.396 6.013 -3.754 1.00 2.56 N ATOM 0 H HIS A 51 -9.101 4.723 -2.007 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.009 3.527 -4.373 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -9.160 6.330 -3.612 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -9.637 5.954 -5.256 1.00 1.08 H new ATOM 0 HD1 HIS A 51 -10.996 6.414 -1.797 1.00 2.17 H new ATOM 0 HD2 HIS A 51 -12.398 5.405 -5.610 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -13.523 6.616 -1.706 1.00 2.73 H new ATOM 435 N GLU A 52 -6.874 4.580 -4.418 1.00 0.68 N ATOM 436 CA GLU A 52 -5.625 4.510 -5.163 1.00 0.69 C ATOM 437 C GLU A 52 -4.782 3.325 -4.700 1.00 0.55 C ATOM 438 O GLU A 52 -3.799 2.959 -5.337 1.00 0.56 O ATOM 439 CB GLU A 52 -4.854 5.826 -5.036 1.00 0.92 C ATOM 440 CG GLU A 52 -4.415 6.163 -3.620 1.00 0.72 C ATOM 441 CD GLU A 52 -4.444 7.650 -3.347 1.00 0.85 C ATOM 442 OE1 GLU A 52 -3.897 8.421 -4.168 1.00 1.21 O ATOM 443 OE2 GLU A 52 -5.018 8.046 -2.309 1.00 1.19 O ATOM 0 H GLU A 52 -6.808 5.069 -3.526 1.00 0.68 H new ATOM 0 HA GLU A 52 -5.858 4.356 -6.217 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -3.972 5.780 -5.675 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -5.478 6.636 -5.412 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -5.066 5.653 -2.910 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -3.406 5.786 -3.456 1.00 0.72 H new ATOM 450 N LEU A 53 -5.181 2.709 -3.599 1.00 0.51 N ATOM 451 CA LEU A 53 -4.567 1.464 -3.169 1.00 0.48 C ATOM 452 C LEU A 53 -4.927 0.370 -4.173 1.00 0.42 C ATOM 453 O LEU A 53 -4.205 -0.609 -4.336 1.00 0.44 O ATOM 454 CB LEU A 53 -5.042 1.110 -1.748 1.00 0.55 C ATOM 455 CG LEU A 53 -4.342 -0.069 -1.051 1.00 0.59 C ATOM 456 CD1 LEU A 53 -5.055 -1.368 -1.336 1.00 1.23 C ATOM 457 CD2 LEU A 53 -2.881 -0.162 -1.453 1.00 1.41 C ATOM 0 H LEU A 53 -5.924 3.049 -2.989 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.482 1.564 -3.135 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -4.922 1.994 -1.121 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.109 0.892 -1.792 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.383 0.115 0.023 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -4.539 -2.185 -0.831 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -6.081 -1.307 -0.973 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -5.061 -1.552 -2.410 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -2.416 -1.006 -0.943 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -2.809 -0.306 -2.531 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -2.368 0.758 -1.174 1.00 1.41 H new ATOM 469 N LYS A 54 -6.026 0.582 -4.887 1.00 0.44 N ATOM 470 CA LYS A 54 -6.482 -0.362 -5.896 1.00 0.47 C ATOM 471 C LYS A 54 -5.553 -0.350 -7.114 1.00 0.45 C ATOM 472 O LYS A 54 -5.477 -1.334 -7.849 1.00 0.55 O ATOM 473 CB LYS A 54 -7.928 -0.038 -6.293 1.00 0.59 C ATOM 474 CG LYS A 54 -8.838 -1.259 -6.406 1.00 1.36 C ATOM 475 CD LYS A 54 -8.581 -2.064 -7.672 1.00 1.61 C ATOM 476 CE LYS A 54 -9.136 -1.361 -8.900 1.00 1.79 C ATOM 477 NZ LYS A 54 -8.910 -2.151 -10.138 1.00 2.47 N ATOM 0 H LYS A 54 -6.620 1.405 -4.784 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.456 -1.368 -5.478 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.349 0.648 -5.558 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -7.921 0.485 -7.249 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -8.691 -1.899 -5.536 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -9.879 -0.935 -6.391 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -7.509 -2.220 -7.794 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -9.038 -3.049 -7.577 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -10.204 -1.189 -8.769 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -8.666 -0.383 -9.002 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -9.302 -1.638 -10.953 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -7.889 -2.294 -10.277 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -9.380 -3.075 -10.051 1.00 2.47 H new ATOM 491 N VAL A 55 -4.835 0.753 -7.323 1.00 0.44 N ATOM 492 CA VAL A 55 -3.841 0.807 -8.390 1.00 0.48 C ATOM 493 C VAL A 55 -2.470 0.428 -7.841 1.00 0.46 C ATOM 494 O VAL A 55 -1.587 -0.006 -8.581 1.00 0.50 O ATOM 495 CB VAL A 55 -3.768 2.187 -9.090 1.00 0.60 C ATOM 496 CG1 VAL A 55 -5.142 2.611 -9.582 1.00 1.21 C ATOM 497 CG2 VAL A 55 -3.171 3.256 -8.188 1.00 1.16 C ATOM 0 H VAL A 55 -4.922 1.609 -6.775 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.155 0.090 -9.148 1.00 0.48 H new ATOM 0 HB VAL A 55 -3.104 2.079 -9.947 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -5.070 3.583 -10.071 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -5.517 1.875 -10.293 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -5.826 2.680 -8.736 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -3.140 4.206 -8.721 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -3.785 3.362 -7.294 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.160 2.967 -7.902 1.00 1.16 H new ATOM 507 N ALA A 56 -2.304 0.582 -6.532 1.00 0.46 N ATOM 508 CA ALA A 56 -1.104 0.122 -5.854 1.00 0.51 C ATOM 509 C ALA A 56 -1.047 -1.400 -5.889 1.00 0.49 C ATOM 510 O ALA A 56 -0.075 -1.984 -6.369 1.00 0.58 O ATOM 511 CB ALA A 56 -1.068 0.630 -4.420 1.00 0.55 C ATOM 0 H ALA A 56 -2.990 1.024 -5.920 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.231 0.520 -6.371 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.161 0.274 -3.931 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.076 1.720 -4.420 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -1.940 0.260 -3.881 1.00 0.55 H new ATOM 517 N MET A 57 -2.108 -2.035 -5.386 1.00 0.44 N ATOM 518 CA MET A 57 -2.258 -3.488 -5.479 1.00 0.49 C ATOM 519 C MET A 57 -2.155 -3.965 -6.926 1.00 0.48 C ATOM 520 O MET A 57 -1.755 -5.095 -7.185 1.00 0.55 O ATOM 521 CB MET A 57 -3.602 -3.927 -4.899 1.00 0.59 C ATOM 522 CG MET A 57 -3.807 -3.501 -3.461 1.00 0.70 C ATOM 523 SD MET A 57 -2.738 -4.363 -2.297 1.00 1.75 S ATOM 524 CE MET A 57 -3.609 -5.919 -2.147 1.00 1.48 C ATOM 0 H MET A 57 -2.877 -1.564 -4.909 1.00 0.44 H new ATOM 0 HA MET A 57 -1.448 -3.937 -4.903 1.00 0.49 H new ATOM 0 HB2 MET A 57 -4.405 -3.514 -5.510 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.679 -5.012 -4.963 1.00 0.59 H new ATOM 0 HG2 MET A 57 -3.630 -2.429 -3.379 1.00 0.70 H new ATOM 0 HG3 MET A 57 -4.847 -3.674 -3.184 1.00 0.70 H new ATOM 0 HE1 MET A 57 -2.969 -6.648 -1.650 1.00 1.48 H new ATOM 0 HE2 MET A 57 -4.516 -5.773 -1.561 1.00 1.48 H new ATOM 0 HE3 MET A 57 -3.873 -6.285 -3.139 1.00 1.48 H new ATOM 534 N ARG A 58 -2.526 -3.100 -7.862 1.00 0.48 N ATOM 535 CA ARG A 58 -2.428 -3.415 -9.283 1.00 0.55 C ATOM 536 C ARG A 58 -0.976 -3.637 -9.689 1.00 0.59 C ATOM 537 O ARG A 58 -0.629 -4.682 -10.237 1.00 0.68 O ATOM 538 CB ARG A 58 -3.029 -2.289 -10.124 1.00 0.68 C ATOM 539 CG ARG A 58 -2.842 -2.485 -11.619 1.00 1.10 C ATOM 540 CD ARG A 58 -3.295 -1.268 -12.405 1.00 1.25 C ATOM 541 NE ARG A 58 -4.743 -1.072 -12.344 1.00 1.66 N ATOM 542 CZ ARG A 58 -5.424 -0.355 -13.237 1.00 2.15 C ATOM 543 NH1 ARG A 58 -4.783 0.257 -14.224 1.00 2.27 N ATOM 544 NH2 ARG A 58 -6.743 -0.240 -13.144 1.00 2.97 N ATOM 0 H ARG A 58 -2.899 -2.172 -7.662 1.00 0.48 H new ATOM 0 HA ARG A 58 -2.988 -4.333 -9.462 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.094 -2.212 -9.906 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -2.574 -1.343 -9.830 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -1.792 -2.685 -11.831 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -3.405 -3.359 -11.945 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -2.794 -0.381 -12.017 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -2.989 -1.377 -13.446 1.00 1.25 H new ATOM 0 HE ARG A 58 -5.258 -1.507 -11.578 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -3.769 0.179 -14.299 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -5.304 0.806 -14.908 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -7.243 -0.702 -12.385 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -7.257 0.311 -13.832 1.00 2.97 H new ATOM 558 N ALA A 59 -0.132 -2.649 -9.410 1.00 0.60 N ATOM 559 CA ALA A 59 1.280 -2.724 -9.770 1.00 0.72 C ATOM 560 C ALA A 59 1.977 -3.851 -9.016 1.00 0.73 C ATOM 561 O ALA A 59 2.913 -4.469 -9.527 1.00 0.84 O ATOM 562 CB ALA A 59 1.969 -1.397 -9.501 1.00 0.81 C ATOM 0 H ALA A 59 -0.401 -1.787 -8.936 1.00 0.60 H new ATOM 0 HA ALA A 59 1.346 -2.940 -10.836 1.00 0.72 H new ATOM 0 HB1 ALA A 59 3.021 -1.471 -9.775 1.00 0.81 H new ATOM 0 HB2 ALA A 59 1.494 -0.614 -10.092 1.00 0.81 H new ATOM 0 HB3 ALA A 59 1.886 -1.152 -8.442 1.00 0.81 H new ATOM 568 N LEU A 60 1.524 -4.105 -7.796 1.00 0.68 N ATOM 569 CA LEU A 60 2.028 -5.227 -7.011 1.00 0.78 C ATOM 570 C LEU A 60 1.598 -6.537 -7.648 1.00 0.78 C ATOM 571 O LEU A 60 2.388 -7.473 -7.783 1.00 0.96 O ATOM 572 CB LEU A 60 1.489 -5.168 -5.586 1.00 0.80 C ATOM 573 CG LEU A 60 1.810 -3.897 -4.811 1.00 0.95 C ATOM 574 CD1 LEU A 60 1.049 -3.899 -3.501 1.00 1.82 C ATOM 575 CD2 LEU A 60 3.306 -3.781 -4.562 1.00 1.32 C ATOM 0 H LEU A 60 0.808 -3.550 -7.327 1.00 0.68 H new ATOM 0 HA LEU A 60 3.116 -5.166 -6.986 1.00 0.78 H new ATOM 0 HB2 LEU A 60 0.406 -5.286 -5.622 1.00 0.80 H new ATOM 0 HB3 LEU A 60 1.885 -6.019 -5.032 1.00 0.80 H new ATOM 0 HG LEU A 60 1.503 -3.034 -5.401 1.00 0.95 H new ATOM 0 HD11 LEU A 60 1.278 -2.990 -2.946 1.00 1.82 H new ATOM 0 HD12 LEU A 60 -0.021 -3.941 -3.702 1.00 1.82 H new ATOM 0 HD13 LEU A 60 1.342 -4.768 -2.911 1.00 1.82 H new ATOM 0 HD21 LEU A 60 3.513 -2.866 -4.007 1.00 1.32 H new ATOM 0 HD22 LEU A 60 3.646 -4.640 -3.984 1.00 1.32 H new ATOM 0 HD23 LEU A 60 3.833 -3.753 -5.516 1.00 1.32 H new ATOM 587 N GLY A 61 0.333 -6.598 -8.024 1.00 0.68 N ATOM 588 CA GLY A 61 -0.189 -7.755 -8.704 1.00 0.72 C ATOM 589 C GLY A 61 -1.171 -8.540 -7.863 1.00 0.75 C ATOM 590 O GLY A 61 -1.009 -9.743 -7.672 1.00 0.96 O ATOM 0 H GLY A 61 -0.348 -5.855 -7.867 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.679 -7.438 -9.625 1.00 0.72 H new ATOM 0 HA3 GLY A 61 0.638 -8.405 -8.990 1.00 0.72 H new ATOM 594 N PHE A 62 -2.194 -7.861 -7.357 1.00 0.72 N ATOM 595 CA PHE A 62 -3.224 -8.516 -6.558 1.00 0.80 C ATOM 596 C PHE A 62 -4.610 -8.231 -7.115 1.00 0.89 C ATOM 597 O PHE A 62 -4.837 -7.202 -7.759 1.00 1.01 O ATOM 598 CB PHE A 62 -3.176 -8.046 -5.103 1.00 0.78 C ATOM 599 CG PHE A 62 -1.860 -8.271 -4.418 1.00 0.80 C ATOM 600 CD1 PHE A 62 -1.405 -9.554 -4.154 1.00 0.97 C ATOM 601 CD2 PHE A 62 -1.087 -7.195 -4.027 1.00 0.80 C ATOM 602 CE1 PHE A 62 -0.195 -9.751 -3.515 1.00 1.08 C ATOM 603 CE2 PHE A 62 0.116 -7.386 -3.388 1.00 0.91 C ATOM 604 CZ PHE A 62 0.566 -8.666 -3.130 1.00 1.03 C ATOM 0 H PHE A 62 -2.333 -6.859 -7.485 1.00 0.72 H new ATOM 0 HA PHE A 62 -3.026 -9.587 -6.600 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -3.411 -6.982 -5.071 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.956 -8.562 -4.542 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -2.000 -10.405 -4.450 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -1.432 -6.191 -4.226 1.00 0.80 H new ATOM 0 HE1 PHE A 62 0.155 -10.754 -3.317 1.00 1.08 H new ATOM 0 HE2 PHE A 62 0.709 -6.535 -3.088 1.00 0.91 H new ATOM 0 HZ PHE A 62 1.510 -8.817 -2.629 1.00 1.03 H new ATOM 614 N ASP A 63 -5.532 -9.148 -6.856 1.00 1.21 N ATOM 615 CA ASP A 63 -6.930 -8.970 -7.219 1.00 1.42 C ATOM 616 C ASP A 63 -7.811 -9.264 -6.005 1.00 1.36 C ATOM 617 O ASP A 63 -8.192 -10.407 -5.754 1.00 1.98 O ATOM 618 CB ASP A 63 -7.295 -9.882 -8.396 1.00 1.81 C ATOM 619 CG ASP A 63 -8.712 -9.673 -8.885 1.00 2.36 C ATOM 620 OD1 ASP A 63 -9.096 -8.512 -9.140 1.00 2.85 O ATOM 621 OD2 ASP A 63 -9.455 -10.668 -9.022 1.00 2.74 O ATOM 0 H ASP A 63 -5.332 -10.033 -6.390 1.00 1.21 H new ATOM 0 HA ASP A 63 -7.096 -7.939 -7.532 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -6.602 -9.701 -9.218 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -7.169 -10.922 -8.096 1.00 1.81 H new ATOM 626 N VAL A 64 -8.104 -8.222 -5.235 1.00 0.90 N ATOM 627 CA VAL A 64 -8.784 -8.375 -3.949 1.00 0.93 C ATOM 628 C VAL A 64 -10.120 -7.646 -3.907 1.00 0.86 C ATOM 629 O VAL A 64 -10.715 -7.480 -2.842 1.00 0.95 O ATOM 630 CB VAL A 64 -7.908 -7.858 -2.797 1.00 1.16 C ATOM 631 CG1 VAL A 64 -6.775 -8.829 -2.499 1.00 1.35 C ATOM 632 CG2 VAL A 64 -7.358 -6.479 -3.123 1.00 1.33 C ATOM 0 H VAL A 64 -7.881 -7.257 -5.478 1.00 0.90 H new ATOM 0 HA VAL A 64 -8.967 -9.443 -3.831 1.00 0.93 H new ATOM 0 HB VAL A 64 -8.530 -7.780 -1.906 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -6.169 -8.441 -1.680 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -7.190 -9.797 -2.217 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -6.153 -8.946 -3.387 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -6.740 -6.129 -2.296 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -6.755 -6.533 -4.029 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -8.184 -5.785 -3.278 1.00 1.33 H new ATOM 642 N LYS A 65 -10.580 -7.207 -5.067 1.00 0.88 N ATOM 643 CA LYS A 65 -11.884 -6.550 -5.190 1.00 0.94 C ATOM 644 C LYS A 65 -11.880 -5.233 -4.413 1.00 0.80 C ATOM 645 O LYS A 65 -10.863 -4.834 -3.848 1.00 0.74 O ATOM 646 CB LYS A 65 -13.023 -7.438 -4.647 1.00 1.18 C ATOM 647 CG LYS A 65 -12.935 -8.922 -4.997 1.00 1.54 C ATOM 648 CD LYS A 65 -13.114 -9.191 -6.481 1.00 1.58 C ATOM 649 CE LYS A 65 -11.776 -9.269 -7.192 1.00 1.75 C ATOM 650 NZ LYS A 65 -11.921 -9.720 -8.597 1.00 2.52 N ATOM 0 H LYS A 65 -10.070 -7.292 -5.946 1.00 0.88 H new ATOM 0 HA LYS A 65 -12.057 -6.367 -6.251 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -13.047 -7.341 -3.562 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -13.970 -7.051 -5.023 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -11.968 -9.309 -4.677 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -13.697 -9.467 -4.440 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -13.657 -10.126 -6.620 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -13.719 -8.401 -6.926 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -11.297 -8.290 -7.173 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -11.120 -9.955 -6.656 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -11.209 -10.450 -8.802 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -12.873 -10.115 -8.738 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -11.783 -8.912 -9.237 1.00 2.52 H new ATOM 664 N LYS A 66 -13.016 -4.562 -4.378 1.00 0.87 N ATOM 665 CA LYS A 66 -13.153 -3.363 -3.569 1.00 0.86 C ATOM 666 C LYS A 66 -13.441 -3.732 -2.102 1.00 0.77 C ATOM 667 O LYS A 66 -12.766 -3.230 -1.204 1.00 0.71 O ATOM 668 CB LYS A 66 -14.240 -2.436 -4.138 1.00 1.09 C ATOM 669 CG LYS A 66 -14.117 -0.986 -3.680 1.00 1.44 C ATOM 670 CD LYS A 66 -14.789 -0.734 -2.335 1.00 1.88 C ATOM 671 CE LYS A 66 -16.306 -0.776 -2.453 1.00 2.34 C ATOM 672 NZ LYS A 66 -16.979 -0.422 -1.174 1.00 2.94 N ATOM 0 H LYS A 66 -13.854 -4.824 -4.897 1.00 0.87 H new ATOM 0 HA LYS A 66 -12.210 -2.818 -3.599 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.198 -2.468 -5.227 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.218 -2.817 -3.846 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -13.062 -0.720 -3.610 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -14.561 -0.333 -4.431 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -14.458 -1.483 -1.616 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -14.480 0.237 -1.949 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -16.627 -0.086 -3.234 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -16.617 -1.774 -2.761 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -18.010 -0.464 -1.301 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -16.694 -1.095 -0.434 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -16.704 0.540 -0.892 1.00 2.94 H new ATOM 686 N PRO A 67 -14.432 -4.624 -1.828 1.00 0.88 N ATOM 687 CA PRO A 67 -14.792 -5.021 -0.455 1.00 0.94 C ATOM 688 C PRO A 67 -13.616 -5.542 0.375 1.00 0.86 C ATOM 689 O PRO A 67 -13.558 -5.314 1.584 1.00 0.89 O ATOM 690 CB PRO A 67 -15.834 -6.134 -0.644 1.00 1.14 C ATOM 691 CG PRO A 67 -15.737 -6.526 -2.075 1.00 1.21 C ATOM 692 CD PRO A 67 -15.309 -5.290 -2.803 1.00 1.05 C ATOM 0 HA PRO A 67 -15.155 -4.157 0.102 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -15.627 -6.981 0.010 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -16.836 -5.780 -0.401 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -15.016 -7.332 -2.213 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -16.695 -6.889 -2.448 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -14.781 -5.527 -3.726 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -16.160 -4.665 -3.074 1.00 1.05 H new ATOM 700 N GLU A 68 -12.676 -6.234 -0.245 1.00 0.82 N ATOM 701 CA GLU A 68 -11.566 -6.782 0.511 1.00 0.81 C ATOM 702 C GLU A 68 -10.386 -5.816 0.517 1.00 0.68 C ATOM 703 O GLU A 68 -9.509 -5.908 1.371 1.00 0.72 O ATOM 704 CB GLU A 68 -11.149 -8.142 -0.053 1.00 0.91 C ATOM 705 CG GLU A 68 -12.308 -9.111 -0.216 1.00 1.63 C ATOM 706 CD GLU A 68 -11.875 -10.453 -0.757 1.00 1.76 C ATOM 707 OE1 GLU A 68 -11.466 -10.519 -1.938 1.00 2.38 O ATOM 708 OE2 GLU A 68 -11.919 -11.446 -0.006 1.00 1.77 O ATOM 0 H GLU A 68 -12.658 -6.426 -1.247 1.00 0.82 H new ATOM 0 HA GLU A 68 -11.893 -6.924 1.541 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -10.671 -7.994 -1.021 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -10.404 -8.587 0.606 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -12.796 -9.253 0.748 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -13.049 -8.675 -0.887 1.00 1.63 H new ATOM 715 N ILE A 69 -10.376 -4.868 -0.417 1.00 0.65 N ATOM 716 CA ILE A 69 -9.261 -3.937 -0.527 1.00 0.63 C ATOM 717 C ILE A 69 -9.345 -2.819 0.515 1.00 0.58 C ATOM 718 O ILE A 69 -8.321 -2.389 1.049 1.00 0.61 O ATOM 719 CB ILE A 69 -9.141 -3.359 -1.958 1.00 0.72 C ATOM 720 CG1 ILE A 69 -7.682 -3.058 -2.270 1.00 0.76 C ATOM 721 CG2 ILE A 69 -9.992 -2.106 -2.141 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.417 -2.821 -3.738 1.00 0.95 C ATOM 0 H ILE A 69 -11.120 -4.726 -1.101 1.00 0.65 H new ATOM 0 HA ILE A 69 -8.354 -4.505 -0.322 1.00 0.63 H new ATOM 0 HB ILE A 69 -9.516 -4.109 -2.654 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -7.372 -2.178 -1.706 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -7.066 -3.890 -1.927 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -9.878 -1.734 -3.159 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -11.039 -2.347 -1.958 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -9.668 -1.340 -1.436 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.358 -2.612 -3.887 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.696 -3.709 -4.306 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.006 -1.971 -4.081 1.00 0.95 H new ATOM 734 N LEU A 70 -10.551 -2.360 0.840 1.00 0.60 N ATOM 735 CA LEU A 70 -10.677 -1.343 1.873 1.00 0.63 C ATOM 736 C LEU A 70 -10.612 -2.000 3.242 1.00 0.63 C ATOM 737 O LEU A 70 -10.075 -1.426 4.184 1.00 0.68 O ATOM 738 CB LEU A 70 -11.946 -0.459 1.702 1.00 0.77 C ATOM 739 CG LEU A 70 -13.311 -1.009 2.173 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.591 -2.371 1.585 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.400 -1.057 3.693 1.00 1.08 C ATOM 0 H LEU A 70 -11.427 -2.666 0.417 1.00 0.60 H new ATOM 0 HA LEU A 70 -9.838 -0.654 1.774 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -11.768 0.477 2.231 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -12.037 -0.215 0.644 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.074 -0.320 1.811 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.559 -2.727 1.937 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -13.604 -2.302 0.497 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -12.813 -3.068 1.895 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.373 -1.449 3.988 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.615 -1.704 4.083 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -13.276 -0.052 4.097 1.00 1.08 H new ATOM 753 N GLU A 71 -11.149 -3.217 3.347 1.00 0.64 N ATOM 754 CA GLU A 71 -11.071 -3.974 4.585 1.00 0.70 C ATOM 755 C GLU A 71 -9.617 -4.314 4.865 1.00 0.65 C ATOM 756 O GLU A 71 -9.193 -4.430 6.015 1.00 0.70 O ATOM 757 CB GLU A 71 -11.922 -5.246 4.495 1.00 0.85 C ATOM 758 CG GLU A 71 -11.848 -6.133 5.729 1.00 1.17 C ATOM 759 CD GLU A 71 -12.169 -5.391 7.013 1.00 1.22 C ATOM 760 OE1 GLU A 71 -13.366 -5.155 7.281 1.00 1.66 O ATOM 761 OE2 GLU A 71 -11.226 -5.046 7.759 1.00 1.61 O ATOM 0 H GLU A 71 -11.639 -3.693 2.590 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.464 -3.373 5.405 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -12.961 -4.964 4.326 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -11.603 -5.823 3.627 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -12.542 -6.965 5.614 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -10.848 -6.560 5.803 1.00 1.17 H new ATOM 768 N LEU A 72 -8.849 -4.447 3.795 1.00 0.62 N ATOM 769 CA LEU A 72 -7.425 -4.652 3.914 1.00 0.68 C ATOM 770 C LEU A 72 -6.808 -3.504 4.704 1.00 0.67 C ATOM 771 O LEU A 72 -5.984 -3.716 5.585 1.00 0.74 O ATOM 772 CB LEU A 72 -6.786 -4.781 2.521 1.00 0.74 C ATOM 773 CG LEU A 72 -5.277 -5.048 2.481 1.00 0.92 C ATOM 774 CD1 LEU A 72 -4.917 -5.785 1.202 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.492 -3.745 2.556 1.00 1.01 C ATOM 0 H LEU A 72 -9.194 -4.416 2.836 1.00 0.62 H new ATOM 0 HA LEU A 72 -7.235 -5.581 4.452 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -7.289 -5.588 1.989 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -6.984 -3.863 1.969 1.00 0.74 H new ATOM 0 HG LEU A 72 -5.016 -5.661 3.344 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -3.843 -5.972 1.180 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -5.451 -6.734 1.166 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -5.198 -5.178 0.341 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.424 -3.961 2.526 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.758 -3.111 1.710 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.732 -3.229 3.486 1.00 1.01 H new ATOM 787 N MET A 73 -7.255 -2.292 4.415 1.00 0.70 N ATOM 788 CA MET A 73 -6.727 -1.112 5.076 1.00 0.82 C ATOM 789 C MET A 73 -7.437 -0.869 6.398 1.00 0.85 C ATOM 790 O MET A 73 -6.896 -0.225 7.287 1.00 1.02 O ATOM 791 CB MET A 73 -6.875 0.110 4.177 1.00 0.96 C ATOM 792 CG MET A 73 -5.994 0.066 2.943 1.00 0.98 C ATOM 793 SD MET A 73 -6.196 1.528 1.914 1.00 1.29 S ATOM 794 CE MET A 73 -5.879 2.809 3.121 1.00 0.76 C ATOM 0 H MET A 73 -7.983 -2.101 3.726 1.00 0.70 H new ATOM 0 HA MET A 73 -5.669 -1.282 5.276 1.00 0.82 H new ATOM 0 HB2 MET A 73 -7.916 0.199 3.867 1.00 0.96 H new ATOM 0 HB3 MET A 73 -6.636 1.005 4.752 1.00 0.96 H new ATOM 0 HG2 MET A 73 -4.951 -0.022 3.246 1.00 0.98 H new ATOM 0 HG3 MET A 73 -6.233 -0.823 2.359 1.00 0.98 H new ATOM 0 HE1 MET A 73 -5.257 3.584 2.674 1.00 0.76 H new ATOM 0 HE2 MET A 73 -6.824 3.245 3.446 1.00 0.76 H new ATOM 0 HE3 MET A 73 -5.363 2.380 3.980 1.00 0.76 H new ATOM 804 N ASN A 74 -8.644 -1.400 6.523 1.00 0.82 N ATOM 805 CA ASN A 74 -9.459 -1.178 7.711 1.00 0.94 C ATOM 806 C ASN A 74 -8.809 -1.813 8.938 1.00 0.92 C ATOM 807 O ASN A 74 -8.596 -1.148 9.953 1.00 1.00 O ATOM 808 CB ASN A 74 -10.868 -1.733 7.500 1.00 1.05 C ATOM 809 CG ASN A 74 -11.894 -1.051 8.384 1.00 1.26 C ATOM 810 OD1 ASN A 74 -11.683 0.227 8.645 1.00 1.62 O flip ATOM 811 ND2 ASN A 74 -12.879 -1.658 8.808 1.00 1.88 N flip ATOM 0 H ASN A 74 -9.083 -1.989 5.815 1.00 0.82 H new ATOM 0 HA ASN A 74 -9.532 -0.104 7.883 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.152 -1.609 6.455 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.869 -2.803 7.706 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -13.005 -2.645 8.584 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -13.568 -1.173 9.383 1.00 1.88 H new ATOM 818 N GLU A 75 -8.498 -3.102 8.839 1.00 0.88 N ATOM 819 CA GLU A 75 -7.769 -3.798 9.897 1.00 0.95 C ATOM 820 C GLU A 75 -6.347 -3.258 10.072 1.00 0.85 C ATOM 821 O GLU A 75 -5.848 -3.175 11.194 1.00 0.90 O ATOM 822 CB GLU A 75 -7.702 -5.298 9.607 1.00 1.07 C ATOM 823 CG GLU A 75 -8.935 -6.068 10.049 1.00 1.66 C ATOM 824 CD GLU A 75 -9.185 -5.965 11.542 1.00 2.20 C ATOM 825 OE1 GLU A 75 -8.386 -6.522 12.318 1.00 2.73 O ATOM 826 OE2 GLU A 75 -10.185 -5.333 11.943 1.00 2.59 O ATOM 0 H GLU A 75 -8.739 -3.686 8.038 1.00 0.88 H new ATOM 0 HA GLU A 75 -8.317 -3.622 10.822 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -7.559 -5.445 8.536 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -6.827 -5.715 10.106 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -9.806 -5.691 9.512 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.821 -7.117 9.775 1.00 1.66 H new ATOM 833 N TYR A 76 -5.700 -2.897 8.969 1.00 0.80 N ATOM 834 CA TYR A 76 -4.282 -2.536 9.005 1.00 0.80 C ATOM 835 C TYR A 76 -4.050 -1.136 9.558 1.00 0.84 C ATOM 836 O TYR A 76 -3.113 -0.921 10.325 1.00 1.09 O ATOM 837 CB TYR A 76 -3.656 -2.651 7.610 1.00 0.81 C ATOM 838 CG TYR A 76 -3.498 -4.077 7.124 1.00 0.80 C ATOM 839 CD1 TYR A 76 -3.980 -5.149 7.867 1.00 1.22 C ATOM 840 CD2 TYR A 76 -2.883 -4.347 5.908 1.00 1.28 C ATOM 841 CE1 TYR A 76 -3.864 -6.443 7.412 1.00 1.44 C ATOM 842 CE2 TYR A 76 -2.757 -5.646 5.448 1.00 1.65 C ATOM 843 CZ TYR A 76 -3.250 -6.689 6.205 1.00 1.51 C ATOM 844 OH TYR A 76 -3.154 -7.982 5.748 1.00 1.98 O ATOM 0 H TYR A 76 -6.128 -2.846 8.045 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.799 -3.242 9.680 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.273 -2.101 6.899 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -2.678 -2.171 7.621 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -4.454 -4.963 8.819 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -2.498 -3.532 5.313 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -4.253 -7.261 7.999 1.00 1.44 H new ATOM 0 HE2 TYR A 76 -2.275 -5.842 4.502 1.00 1.65 H new ATOM 0 HH TYR A 76 -2.696 -7.990 4.882 1.00 1.98 H new ATOM 854 N ASP A 77 -4.898 -0.188 9.176 1.00 0.72 N ATOM 855 CA ASP A 77 -4.702 1.202 9.569 1.00 0.83 C ATOM 856 C ASP A 77 -4.769 1.362 11.082 1.00 1.13 C ATOM 857 O ASP A 77 -5.534 0.671 11.760 1.00 1.71 O ATOM 858 CB ASP A 77 -5.724 2.122 8.900 1.00 0.91 C ATOM 859 CG ASP A 77 -5.606 3.549 9.394 1.00 1.10 C ATOM 860 OD1 ASP A 77 -4.647 4.238 8.998 1.00 1.44 O ATOM 861 OD2 ASP A 77 -6.452 3.978 10.206 1.00 1.63 O ATOM 0 H ASP A 77 -5.722 -0.355 8.599 1.00 0.72 H new ATOM 0 HA ASP A 77 -3.707 1.492 9.232 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -5.581 2.099 7.820 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -6.730 1.751 9.097 1.00 0.91 H new ATOM 866 N ARG A 78 -3.957 2.286 11.581 1.00 1.55 N ATOM 867 CA ARG A 78 -3.818 2.541 13.012 1.00 2.00 C ATOM 868 C ARG A 78 -5.159 2.796 13.709 1.00 1.95 C ATOM 869 O ARG A 78 -5.648 1.945 14.451 1.00 2.43 O ATOM 870 CB ARG A 78 -2.843 3.707 13.240 1.00 2.82 C ATOM 871 CG ARG A 78 -2.703 4.657 12.049 1.00 3.44 C ATOM 872 CD ARG A 78 -3.811 5.694 12.013 1.00 3.60 C ATOM 873 NE ARG A 78 -4.106 6.152 10.659 1.00 3.94 N ATOM 874 CZ ARG A 78 -4.486 7.387 10.346 1.00 4.74 C ATOM 875 NH1 ARG A 78 -4.425 8.359 11.249 1.00 5.29 N ATOM 876 NH2 ARG A 78 -4.880 7.652 9.110 1.00 5.31 N ATOM 0 H ARG A 78 -3.371 2.885 11.000 1.00 1.55 H new ATOM 0 HA ARG A 78 -3.413 1.637 13.466 1.00 2.00 H new ATOM 0 HB2 ARG A 78 -3.175 4.278 14.107 1.00 2.82 H new ATOM 0 HB3 ARG A 78 -1.861 3.301 13.483 1.00 2.82 H new ATOM 0 HG2 ARG A 78 -1.737 5.160 12.099 1.00 3.44 H new ATOM 0 HG3 ARG A 78 -2.715 4.082 11.123 1.00 3.44 H new ATOM 0 HD2 ARG A 78 -4.714 5.272 12.455 1.00 3.60 H new ATOM 0 HD3 ARG A 78 -3.525 6.548 12.627 1.00 3.60 H new ATOM 0 HE ARG A 78 -4.014 5.477 9.900 1.00 3.94 H new ATOM 0 HH11 ARG A 78 -4.085 8.160 12.190 1.00 5.29 H new ATOM 0 HH12 ARG A 78 -4.718 9.304 11.002 1.00 5.29 H new ATOM 0 HH21 ARG A 78 -4.890 6.912 8.408 1.00 5.31 H new ATOM 0 HH22 ARG A 78 -5.174 8.596 8.860 1.00 5.31 H new ATOM 890 N GLU A 79 -5.756 3.953 13.466 1.00 2.29 N ATOM 891 CA GLU A 79 -6.959 4.358 14.180 1.00 2.94 C ATOM 892 C GLU A 79 -7.621 5.554 13.507 1.00 3.08 C ATOM 893 O GLU A 79 -8.328 6.329 14.152 1.00 3.90 O ATOM 894 CB GLU A 79 -6.612 4.698 15.632 1.00 3.83 C ATOM 895 CG GLU A 79 -5.532 5.764 15.778 1.00 4.30 C ATOM 896 CD GLU A 79 -5.207 6.069 17.225 1.00 5.26 C ATOM 897 OE1 GLU A 79 -5.853 6.964 17.808 1.00 5.89 O ATOM 898 OE2 GLU A 79 -4.301 5.421 17.785 1.00 5.65 O ATOM 0 H GLU A 79 -5.426 4.630 12.778 1.00 2.29 H new ATOM 0 HA GLU A 79 -7.664 3.527 14.161 1.00 2.94 H new ATOM 0 HB2 GLU A 79 -7.514 5.038 16.140 1.00 3.83 H new ATOM 0 HB3 GLU A 79 -6.283 3.790 16.138 1.00 3.83 H new ATOM 0 HG2 GLU A 79 -4.627 5.432 15.269 1.00 4.30 H new ATOM 0 HG3 GLU A 79 -5.859 6.678 15.283 1.00 4.30 H new ATOM 905 N GLY A 80 -7.397 5.693 12.205 1.00 2.54 N ATOM 906 CA GLY A 80 -8.006 6.780 11.463 1.00 3.03 C ATOM 907 C GLY A 80 -9.044 6.270 10.491 1.00 2.53 C ATOM 908 O GLY A 80 -10.060 6.924 10.244 1.00 3.03 O ATOM 0 H GLY A 80 -6.806 5.073 11.651 1.00 2.54 H new ATOM 0 HA2 GLY A 80 -8.469 7.482 12.157 1.00 3.03 H new ATOM 0 HA3 GLY A 80 -7.236 7.329 10.921 1.00 3.03 H new ATOM 912 N ASN A 81 -8.763 5.096 9.931 1.00 1.95 N ATOM 913 CA ASN A 81 -9.679 4.398 9.032 1.00 2.28 C ATOM 914 C ASN A 81 -9.885 5.177 7.740 1.00 1.77 C ATOM 915 O ASN A 81 -10.837 4.932 6.998 1.00 2.29 O ATOM 916 CB ASN A 81 -11.024 4.125 9.719 1.00 3.16 C ATOM 917 CG ASN A 81 -10.965 2.959 10.697 1.00 4.17 C ATOM 918 OD1 ASN A 81 -9.791 2.697 11.247 1.00 4.83 O flip ATOM 919 ND2 ASN A 81 -11.969 2.295 10.944 1.00 4.72 N flip ATOM 0 H ASN A 81 -7.887 4.598 10.089 1.00 1.95 H new ATOM 0 HA ASN A 81 -9.225 3.440 8.779 1.00 2.28 H new ATOM 0 HB2 ASN A 81 -11.344 5.022 10.250 1.00 3.16 H new ATOM 0 HB3 ASN A 81 -11.778 3.918 8.960 1.00 3.16 H new ATOM 0 HD21 ASN A 81 -12.857 2.528 10.500 1.00 4.72 H new ATOM 0 HD22 ASN A 81 -11.914 1.510 11.594 1.00 4.72 H new ATOM 926 N GLY A 82 -8.980 6.105 7.469 1.00 1.33 N ATOM 927 CA GLY A 82 -9.050 6.878 6.251 1.00 1.30 C ATOM 928 C GLY A 82 -7.922 6.522 5.313 1.00 1.00 C ATOM 929 O GLY A 82 -8.102 5.747 4.379 1.00 1.04 O ATOM 0 H GLY A 82 -8.194 6.336 8.077 1.00 1.33 H new ATOM 0 HA2 GLY A 82 -10.006 6.700 5.759 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -9.007 7.941 6.489 1.00 1.30 H new ATOM 933 N TYR A 83 -6.746 7.068 5.583 1.00 0.83 N ATOM 934 CA TYR A 83 -5.571 6.757 4.787 1.00 0.60 C ATOM 935 C TYR A 83 -4.520 6.096 5.658 1.00 0.51 C ATOM 936 O TYR A 83 -4.583 6.164 6.884 1.00 0.62 O ATOM 937 CB TYR A 83 -4.947 8.005 4.166 1.00 0.66 C ATOM 938 CG TYR A 83 -5.930 9.007 3.600 1.00 0.95 C ATOM 939 CD1 TYR A 83 -6.536 9.949 4.417 1.00 1.22 C ATOM 940 CD2 TYR A 83 -6.267 8.995 2.253 1.00 1.52 C ATOM 941 CE1 TYR A 83 -7.447 10.851 3.910 1.00 1.81 C ATOM 942 CE2 TYR A 83 -7.175 9.898 1.736 1.00 2.23 C ATOM 943 CZ TYR A 83 -7.707 10.867 2.550 1.00 2.34 C ATOM 944 OH TYR A 83 -8.680 11.714 2.063 1.00 3.05 O ATOM 0 H TYR A 83 -6.581 7.726 6.345 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.898 6.092 3.988 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -4.341 8.503 4.923 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -4.271 7.695 3.370 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -6.290 9.977 5.468 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -5.811 8.267 1.598 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -7.954 11.540 4.569 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -7.465 9.842 0.697 1.00 2.23 H new ATOM 0 HH TYR A 83 -8.746 11.612 1.091 1.00 3.05 H new ATOM 954 N ILE A 84 -3.544 5.498 5.012 1.00 0.42 N ATOM 955 CA ILE A 84 -2.446 4.833 5.699 1.00 0.41 C ATOM 956 C ILE A 84 -1.135 5.568 5.452 1.00 0.38 C ATOM 957 O ILE A 84 -1.060 6.434 4.575 1.00 0.42 O ATOM 958 CB ILE A 84 -2.309 3.374 5.240 1.00 0.51 C ATOM 959 CG1 ILE A 84 -2.221 3.314 3.715 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.476 2.546 5.761 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.314 1.919 3.161 1.00 0.72 C ATOM 0 H ILE A 84 -3.484 5.456 3.995 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.670 4.845 6.766 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.391 2.952 5.650 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -3.021 3.919 3.289 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -1.279 3.761 3.396 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -3.367 1.514 5.429 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.486 2.577 6.851 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -4.411 2.954 5.377 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -2.244 1.954 2.074 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.498 1.315 3.558 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.267 1.476 3.449 1.00 0.72 H new ATOM 973 N GLY A 85 -0.112 5.221 6.217 1.00 0.40 N ATOM 974 CA GLY A 85 1.170 5.877 6.083 1.00 0.42 C ATOM 975 C GLY A 85 2.155 5.026 5.314 1.00 0.37 C ATOM 976 O GLY A 85 1.906 3.841 5.084 1.00 0.37 O ATOM 0 H GLY A 85 -0.148 4.494 6.931 1.00 0.40 H new ATOM 0 HA2 GLY A 85 1.039 6.832 5.574 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.572 6.096 7.072 1.00 0.42 H new ATOM 980 N PHE A 86 3.260 5.633 4.895 1.00 0.38 N ATOM 981 CA PHE A 86 4.262 4.963 4.081 1.00 0.35 C ATOM 982 C PHE A 86 4.730 3.647 4.707 1.00 0.40 C ATOM 983 O PHE A 86 4.975 2.673 3.997 1.00 0.43 O ATOM 984 CB PHE A 86 5.458 5.889 3.863 1.00 0.39 C ATOM 985 CG PHE A 86 6.556 5.254 3.068 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.343 4.887 1.755 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.796 5.020 3.637 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.344 4.295 1.019 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.803 4.429 2.905 1.00 0.71 C ATOM 990 CZ PHE A 86 8.578 4.066 1.592 1.00 0.65 C ATOM 0 H PHE A 86 3.484 6.604 5.111 1.00 0.38 H new ATOM 0 HA PHE A 86 3.799 4.723 3.124 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.123 6.791 3.352 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.851 6.199 4.831 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.380 5.066 1.300 1.00 0.48 H new ATOM 0 HD2 PHE A 86 7.976 5.303 4.664 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.164 4.010 -0.007 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.767 4.250 3.358 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.366 3.604 1.015 1.00 0.65 H new ATOM 1000 N ASP A 87 4.836 3.615 6.030 1.00 0.47 N ATOM 1001 CA ASP A 87 5.325 2.424 6.718 1.00 0.57 C ATOM 1002 C ASP A 87 4.331 1.275 6.575 1.00 0.56 C ATOM 1003 O ASP A 87 4.725 0.126 6.404 1.00 0.68 O ATOM 1004 CB ASP A 87 5.584 2.714 8.198 1.00 0.71 C ATOM 1005 CG ASP A 87 6.357 1.597 8.872 1.00 1.38 C ATOM 1006 OD1 ASP A 87 7.584 1.511 8.657 1.00 1.82 O ATOM 1007 OD2 ASP A 87 5.749 0.806 9.624 1.00 2.13 O ATOM 0 H ASP A 87 4.593 4.392 6.644 1.00 0.47 H new ATOM 0 HA ASP A 87 6.267 2.133 6.254 1.00 0.57 H new ATOM 0 HB2 ASP A 87 6.140 3.647 8.292 1.00 0.71 H new ATOM 0 HB3 ASP A 87 4.633 2.857 8.711 1.00 0.71 H new ATOM 1012 N ASP A 88 3.042 1.608 6.609 1.00 0.52 N ATOM 1013 CA ASP A 88 1.964 0.618 6.485 1.00 0.58 C ATOM 1014 C ASP A 88 1.852 0.121 5.046 1.00 0.59 C ATOM 1015 O ASP A 88 1.131 -0.830 4.754 1.00 0.80 O ATOM 1016 CB ASP A 88 0.628 1.228 6.916 1.00 0.64 C ATOM 1017 CG ASP A 88 0.676 1.831 8.305 1.00 1.27 C ATOM 1018 OD1 ASP A 88 0.533 1.078 9.293 1.00 1.21 O ATOM 1019 OD2 ASP A 88 0.854 3.064 8.416 1.00 2.13 O ATOM 0 H ASP A 88 2.712 2.567 6.723 1.00 0.52 H new ATOM 0 HA ASP A 88 2.203 -0.224 7.135 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.338 1.998 6.201 1.00 0.64 H new ATOM 0 HB3 ASP A 88 -0.144 0.459 6.886 1.00 0.64 H new ATOM 1024 N PHE A 89 2.552 0.796 4.152 1.00 0.45 N ATOM 1025 CA PHE A 89 2.578 0.438 2.746 1.00 0.45 C ATOM 1026 C PHE A 89 3.823 -0.386 2.471 1.00 0.45 C ATOM 1027 O PHE A 89 3.849 -1.300 1.642 1.00 0.46 O ATOM 1028 CB PHE A 89 2.592 1.721 1.916 1.00 0.44 C ATOM 1029 CG PHE A 89 2.902 1.507 0.474 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.962 0.919 -0.347 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.116 1.894 -0.058 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.222 0.717 -1.677 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.389 1.697 -1.393 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.514 1.117 -2.194 1.00 0.56 C ATOM 0 H PHE A 89 3.121 1.611 4.382 1.00 0.45 H new ATOM 0 HA PHE A 89 1.700 -0.150 2.481 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.620 2.206 2.000 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.328 2.406 2.337 1.00 0.44 H new ATOM 0 HD1 PHE A 89 1.011 0.614 0.063 1.00 0.55 H new ATOM 0 HD2 PHE A 89 4.857 2.355 0.578 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.481 0.270 -2.324 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.338 2.023 -1.793 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.761 0.942 -3.231 1.00 0.56 H new ATOM 1044 N LEU A 90 4.849 -0.032 3.206 1.00 0.45 N ATOM 1045 CA LEU A 90 6.170 -0.596 3.071 1.00 0.44 C ATOM 1046 C LEU A 90 6.186 -2.064 3.436 1.00 0.43 C ATOM 1047 O LEU A 90 6.731 -2.887 2.702 1.00 0.46 O ATOM 1048 CB LEU A 90 7.078 0.190 3.990 1.00 0.46 C ATOM 1049 CG LEU A 90 8.558 -0.148 3.950 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.037 -0.342 2.524 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.351 0.963 4.608 1.00 1.14 C ATOM 0 H LEU A 90 4.786 0.677 3.936 1.00 0.45 H new ATOM 0 HA LEU A 90 6.505 -0.530 2.036 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.966 1.248 3.754 1.00 0.46 H new ATOM 0 HB3 LEU A 90 6.726 0.053 5.013 1.00 0.46 H new ATOM 0 HG LEU A 90 8.711 -1.082 4.491 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.100 -0.583 2.527 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.481 -1.158 2.061 1.00 1.41 H new ATOM 0 HD13 LEU A 90 8.874 0.575 1.958 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.413 0.719 4.578 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.179 1.898 4.075 1.00 1.14 H new ATOM 0 HD23 LEU A 90 9.033 1.072 5.645 1.00 1.14 H new ATOM 1063 N ASP A 91 5.573 -2.387 4.563 1.00 0.45 N ATOM 1064 CA ASP A 91 5.518 -3.772 5.040 1.00 0.50 C ATOM 1065 C ASP A 91 4.690 -4.648 4.122 1.00 0.52 C ATOM 1066 O ASP A 91 4.616 -5.849 4.318 1.00 0.59 O ATOM 1067 CB ASP A 91 4.948 -3.868 6.450 1.00 0.56 C ATOM 1068 CG ASP A 91 3.513 -3.400 6.558 1.00 1.14 C ATOM 1069 OD1 ASP A 91 2.599 -4.223 6.353 1.00 1.84 O ATOM 1070 OD2 ASP A 91 3.298 -2.218 6.878 1.00 1.85 O ATOM 0 H ASP A 91 5.104 -1.714 5.169 1.00 0.45 H new ATOM 0 HA ASP A 91 6.549 -4.126 5.047 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.010 -4.902 6.788 1.00 0.56 H new ATOM 0 HB3 ASP A 91 5.566 -3.275 7.124 1.00 0.56 H new ATOM 1075 N ILE A 92 4.075 -4.027 3.139 1.00 0.51 N ATOM 1076 CA ILE A 92 3.249 -4.704 2.151 1.00 0.55 C ATOM 1077 C ILE A 92 4.050 -5.014 0.917 1.00 0.53 C ATOM 1078 O ILE A 92 4.078 -6.149 0.437 1.00 0.60 O ATOM 1079 CB ILE A 92 2.106 -3.781 1.773 1.00 0.58 C ATOM 1080 CG1 ILE A 92 1.290 -3.474 3.017 1.00 0.65 C ATOM 1081 CG2 ILE A 92 1.262 -4.379 0.657 1.00 0.62 C ATOM 1082 CD1 ILE A 92 0.146 -4.432 3.241 1.00 1.30 C ATOM 0 H ILE A 92 4.133 -3.019 2.998 1.00 0.51 H new ATOM 0 HA ILE A 92 2.876 -5.638 2.572 1.00 0.55 H new ATOM 0 HB ILE A 92 2.502 -2.844 1.381 1.00 0.58 H new ATOM 0 HG12 ILE A 92 1.947 -3.496 3.887 1.00 0.65 H new ATOM 0 HG13 ILE A 92 0.895 -2.461 2.941 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.451 -3.695 0.408 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.884 -4.540 -0.223 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.846 -5.331 0.986 1.00 0.62 H new ATOM 0 HD11 ILE A 92 -0.392 -4.151 4.147 1.00 1.30 H new ATOM 0 HD12 ILE A 92 -0.533 -4.393 2.389 1.00 1.30 H new ATOM 0 HD13 ILE A 92 0.535 -5.444 3.349 1.00 1.30 H new ATOM 1094 N MET A 93 4.706 -3.998 0.402 1.00 0.47 N ATOM 1095 CA MET A 93 5.620 -4.190 -0.690 1.00 0.48 C ATOM 1096 C MET A 93 6.743 -5.103 -0.244 1.00 0.49 C ATOM 1097 O MET A 93 7.341 -5.805 -1.049 1.00 0.55 O ATOM 1098 CB MET A 93 6.166 -2.860 -1.182 1.00 0.50 C ATOM 1099 CG MET A 93 5.149 -2.034 -1.946 1.00 0.61 C ATOM 1100 SD MET A 93 5.920 -0.906 -3.121 1.00 0.57 S ATOM 1101 CE MET A 93 6.730 -2.066 -4.222 1.00 0.63 C ATOM 0 H MET A 93 4.621 -3.034 0.724 1.00 0.47 H new ATOM 0 HA MET A 93 5.090 -4.653 -1.523 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.522 -2.284 -0.328 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.028 -3.045 -1.823 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.471 -2.700 -2.479 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.546 -1.462 -1.240 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.927 -1.583 -5.179 1.00 0.63 H new ATOM 0 HE2 MET A 93 7.672 -2.391 -3.779 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.085 -2.931 -4.378 1.00 0.63 H new ATOM 1111 N THR A 94 7.021 -5.099 1.053 1.00 0.48 N ATOM 1112 CA THR A 94 7.958 -6.066 1.603 1.00 0.54 C ATOM 1113 C THR A 94 7.240 -7.285 2.190 1.00 0.61 C ATOM 1114 O THR A 94 7.879 -8.243 2.601 1.00 0.74 O ATOM 1115 CB THR A 94 8.876 -5.446 2.668 1.00 0.59 C ATOM 1116 OG1 THR A 94 8.097 -4.924 3.749 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.715 -4.337 2.059 1.00 0.60 C ATOM 0 H THR A 94 6.620 -4.451 1.731 1.00 0.48 H new ATOM 0 HA THR A 94 8.576 -6.392 0.766 1.00 0.54 H new ATOM 0 HB THR A 94 9.538 -6.224 3.049 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.796 -4.018 3.528 1.00 0.64 H new ATOM 0 HG21 THR A 94 10.360 -3.907 2.825 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.328 -4.744 1.255 1.00 0.60 H new ATOM 0 HG23 THR A 94 9.060 -3.563 1.660 1.00 0.60 H new ATOM 1125 N GLU A 95 5.913 -7.262 2.217 1.00 0.58 N ATOM 1126 CA GLU A 95 5.148 -8.365 2.793 1.00 0.68 C ATOM 1127 C GLU A 95 5.316 -9.620 1.971 1.00 0.71 C ATOM 1128 O GLU A 95 5.785 -10.656 2.452 1.00 0.79 O ATOM 1129 CB GLU A 95 3.661 -8.057 2.833 1.00 0.72 C ATOM 1130 CG GLU A 95 2.860 -9.111 3.577 1.00 0.92 C ATOM 1131 CD GLU A 95 1.371 -8.883 3.490 1.00 1.32 C ATOM 1132 OE1 GLU A 95 0.824 -8.173 4.359 1.00 1.67 O ATOM 1133 OE2 GLU A 95 0.746 -9.420 2.554 1.00 2.09 O ATOM 0 H GLU A 95 5.346 -6.498 1.850 1.00 0.58 H new ATOM 0 HA GLU A 95 5.529 -8.505 3.805 1.00 0.68 H new ATOM 0 HB2 GLU A 95 3.508 -7.088 3.309 1.00 0.72 H new ATOM 0 HB3 GLU A 95 3.285 -7.974 1.813 1.00 0.72 H new ATOM 0 HG2 GLU A 95 3.097 -10.094 3.171 1.00 0.92 H new ATOM 0 HG3 GLU A 95 3.161 -9.118 4.624 1.00 0.92 H new ATOM 1140 N LYS A 96 4.948 -9.490 0.715 1.00 0.68 N ATOM 1141 CA LYS A 96 4.745 -10.628 -0.152 1.00 0.75 C ATOM 1142 C LYS A 96 6.043 -11.377 -0.481 1.00 0.77 C ATOM 1143 O LYS A 96 6.014 -12.366 -1.202 1.00 0.90 O ATOM 1144 CB LYS A 96 4.014 -10.188 -1.434 1.00 0.78 C ATOM 1145 CG LYS A 96 4.643 -8.985 -2.127 1.00 0.75 C ATOM 1146 CD LYS A 96 5.992 -9.334 -2.717 1.00 0.89 C ATOM 1147 CE LYS A 96 6.925 -8.146 -2.727 1.00 0.80 C ATOM 1148 NZ LYS A 96 6.777 -7.323 -3.959 1.00 1.16 N ATOM 0 H LYS A 96 4.781 -8.589 0.266 1.00 0.68 H new ATOM 0 HA LYS A 96 4.123 -11.339 0.391 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.991 -11.025 -2.132 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.979 -9.951 -1.186 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.980 -8.629 -2.915 1.00 0.75 H new ATOM 0 HG3 LYS A 96 4.756 -8.169 -1.413 1.00 0.75 H new ATOM 0 HD2 LYS A 96 6.441 -10.144 -2.142 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.860 -9.701 -3.735 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.729 -7.526 -1.852 1.00 0.80 H new ATOM 0 HE3 LYS A 96 7.955 -8.495 -2.647 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 7.437 -6.520 -3.921 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 6.989 -7.906 -4.794 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 5.802 -6.967 -4.024 1.00 1.16 H new ATOM 1162 N ILE A 97 7.185 -10.880 -0.014 1.00 0.72 N ATOM 1163 CA ILE A 97 8.441 -11.595 -0.216 1.00 0.78 C ATOM 1164 C ILE A 97 8.840 -12.437 1.002 1.00 0.86 C ATOM 1165 O ILE A 97 9.077 -13.637 0.879 1.00 0.97 O ATOM 1166 CB ILE A 97 9.603 -10.665 -0.653 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.542 -9.298 0.026 1.00 0.73 C ATOM 1168 CG2 ILE A 97 9.620 -10.505 -2.164 1.00 0.90 C ATOM 1169 CD1 ILE A 97 10.294 -9.256 1.332 1.00 0.79 C ATOM 0 H ILE A 97 7.267 -10.001 0.498 1.00 0.72 H new ATOM 0 HA ILE A 97 8.252 -12.281 -1.042 1.00 0.78 H new ATOM 0 HB ILE A 97 10.529 -11.142 -0.334 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.952 -8.545 -0.647 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.500 -9.033 0.204 1.00 0.73 H new ATOM 0 HG21 ILE A 97 10.442 -9.849 -2.451 1.00 0.90 H new ATOM 0 HG22 ILE A 97 9.754 -11.480 -2.632 1.00 0.90 H new ATOM 0 HG23 ILE A 97 8.677 -10.070 -2.494 1.00 0.90 H new ATOM 0 HD11 ILE A 97 10.214 -8.259 1.766 1.00 0.79 H new ATOM 0 HD12 ILE A 97 9.869 -9.987 2.020 1.00 0.79 H new ATOM 0 HD13 ILE A 97 11.344 -9.491 1.155 1.00 0.79 H new ATOM 1181 N LYS A 98 8.897 -11.820 2.183 1.00 0.93 N ATOM 1182 CA LYS A 98 9.340 -12.523 3.386 1.00 1.13 C ATOM 1183 C LYS A 98 8.195 -13.267 4.063 1.00 1.19 C ATOM 1184 O LYS A 98 8.422 -14.194 4.838 1.00 1.39 O ATOM 1185 CB LYS A 98 10.036 -11.563 4.369 1.00 1.33 C ATOM 1186 CG LYS A 98 9.346 -10.216 4.575 1.00 1.54 C ATOM 1187 CD LYS A 98 7.992 -10.342 5.256 1.00 1.29 C ATOM 1188 CE LYS A 98 7.328 -8.988 5.424 1.00 1.14 C ATOM 1189 NZ LYS A 98 7.936 -8.196 6.528 1.00 1.56 N ATOM 0 H LYS A 98 8.644 -10.843 2.331 1.00 0.93 H new ATOM 0 HA LYS A 98 10.070 -13.269 3.072 1.00 1.13 H new ATOM 0 HB2 LYS A 98 10.120 -12.060 5.336 1.00 1.33 H new ATOM 0 HB3 LYS A 98 11.051 -11.381 4.014 1.00 1.33 H new ATOM 0 HG2 LYS A 98 9.990 -9.572 5.174 1.00 1.54 H new ATOM 0 HG3 LYS A 98 9.217 -9.728 3.609 1.00 1.54 H new ATOM 0 HD2 LYS A 98 7.347 -10.995 4.668 1.00 1.29 H new ATOM 0 HD3 LYS A 98 8.116 -10.811 6.232 1.00 1.29 H new ATOM 0 HE2 LYS A 98 7.407 -8.429 4.492 1.00 1.14 H new ATOM 0 HE3 LYS A 98 6.265 -9.129 5.623 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 7.451 -7.279 6.606 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 7.838 -8.716 7.423 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 8.944 -8.038 6.328 1.00 1.56 H new ATOM 1203 N ASN A 99 6.967 -12.860 3.777 1.00 1.11 N ATOM 1204 CA ASN A 99 5.805 -13.544 4.318 1.00 1.24 C ATOM 1205 C ASN A 99 5.138 -14.317 3.211 1.00 1.27 C ATOM 1206 O ASN A 99 4.693 -15.448 3.395 1.00 1.57 O ATOM 1207 CB ASN A 99 4.832 -12.538 4.944 1.00 1.30 C ATOM 1208 CG ASN A 99 3.639 -13.201 5.606 1.00 1.53 C ATOM 1209 OD1 ASN A 99 3.740 -14.307 6.137 1.00 1.97 O ATOM 1210 ND2 ASN A 99 2.502 -12.523 5.581 1.00 1.86 N ATOM 0 H ASN A 99 6.751 -12.064 3.177 1.00 1.11 H new ATOM 0 HA ASN A 99 6.117 -14.233 5.103 1.00 1.24 H new ATOM 0 HB2 ASN A 99 5.364 -11.938 5.683 1.00 1.30 H new ATOM 0 HB3 ASN A 99 4.479 -11.854 4.172 1.00 1.30 H new ATOM 0 HD21 ASN A 99 1.665 -12.915 6.013 1.00 1.86 H new ATOM 0 HD22 ASN A 99 2.463 -11.609 5.130 1.00 1.86 H new ATOM 1217 N ARG A 100 5.140 -13.676 2.054 1.00 1.20 N ATOM 1218 CA ARG A 100 4.534 -14.183 0.822 1.00 1.28 C ATOM 1219 C ARG A 100 3.284 -15.013 1.093 1.00 1.61 C ATOM 1220 O ARG A 100 3.185 -16.180 0.703 1.00 1.75 O ATOM 1221 CB ARG A 100 5.541 -14.948 -0.053 1.00 1.26 C ATOM 1222 CG ARG A 100 6.355 -16.025 0.639 1.00 1.58 C ATOM 1223 CD ARG A 100 7.330 -16.642 -0.349 1.00 1.70 C ATOM 1224 NE ARG A 100 8.253 -17.592 0.266 1.00 2.35 N ATOM 1225 CZ ARG A 100 9.145 -18.300 -0.425 1.00 2.88 C ATOM 1226 NH1 ARG A 100 9.214 -18.180 -1.747 1.00 2.86 N ATOM 1227 NH2 ARG A 100 9.974 -19.123 0.204 1.00 3.81 N ATOM 0 H ARG A 100 5.575 -12.761 1.937 1.00 1.20 H new ATOM 0 HA ARG A 100 4.220 -13.307 0.254 1.00 1.28 H new ATOM 0 HB2 ARG A 100 4.996 -15.408 -0.877 1.00 1.26 H new ATOM 0 HB3 ARG A 100 6.231 -14.226 -0.490 1.00 1.26 H new ATOM 0 HG2 ARG A 100 6.898 -15.599 1.483 1.00 1.58 H new ATOM 0 HG3 ARG A 100 5.694 -16.793 1.040 1.00 1.58 H new ATOM 0 HD2 ARG A 100 6.769 -17.148 -1.135 1.00 1.70 H new ATOM 0 HD3 ARG A 100 7.903 -15.848 -0.828 1.00 1.70 H new ATOM 0 HE ARG A 100 8.213 -17.720 1.277 1.00 2.35 H new ATOM 0 HH11 ARG A 100 8.583 -17.544 -2.235 1.00 2.86 H new ATOM 0 HH12 ARG A 100 9.898 -18.723 -2.273 1.00 2.86 H new ATOM 0 HH21 ARG A 100 9.929 -19.215 1.219 1.00 3.81 H new ATOM 0 HH22 ARG A 100 10.656 -19.664 -0.327 1.00 3.81 H new ATOM 1241 N ASP A 101 2.334 -14.397 1.774 1.00 2.03 N ATOM 1242 CA ASP A 101 1.104 -15.069 2.154 1.00 2.53 C ATOM 1243 C ASP A 101 0.015 -14.773 1.137 1.00 2.92 C ATOM 1244 O ASP A 101 -0.317 -15.681 0.343 1.00 3.13 O ATOM 1245 CB ASP A 101 0.670 -14.628 3.553 1.00 3.31 C ATOM 1246 CG ASP A 101 -0.545 -15.383 4.063 1.00 3.89 C ATOM 1247 OD1 ASP A 101 -0.631 -16.610 3.829 1.00 4.02 O ATOM 1248 OD2 ASP A 101 -1.401 -14.765 4.731 1.00 4.34 O ATOM 1249 OXT ASP A 101 -0.469 -13.625 1.100 1.00 3.41 O ATOM 0 H ASP A 101 2.392 -13.425 2.077 1.00 2.03 H new ATOM 0 HA ASP A 101 1.279 -16.145 2.173 1.00 2.53 H new ATOM 0 HB2 ASP A 101 1.498 -14.773 4.247 1.00 3.31 H new ATOM 0 HB3 ASP A 101 0.448 -13.561 3.539 1.00 3.31 H new TER 1254 ASP A 101