USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 672 hydrogens (15 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 NoAdj-H: A 86 GSH H32 : A 86 GSH O32 : A 86 GSH C3 :(short bond) USER MOD NoAdj-H: A 86 GSH H12 : A 86 GSH O12 : A 86 GSH C1 :(short bond) USER MOD Set 1.1: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 61 GLN : amide:sc= 0.006 K(o=0.47,f=-6.3!) USER MOD Set 1.3: A 68 HIS : no HE2:sc= 0.461 K(o=0.47,f=-6.3) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= -0.0668 (180deg=-0.0668) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 3 THR OG1 : rot 87:sc= 0.0231 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.191 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.116) USER MOD Single : A 25 SER OG : rot -75:sc= 0.973 USER MOD Single : A 26 ASN : amide:sc= 0.839 K(o=0.84,f=-0.04) USER MOD Single : A 32 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.45) USER MOD Single : A 33 TYR OH : rot 30:sc= 0.931 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 35 TYR OH : rot -124:sc= 1.31 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.325 USER MOD Single : A 45 LYS NZ :NH3+ -158:sc= 0.621 (180deg=-0.914) USER MOD Single : A 49 GLN : amide:sc= -1.89 X(o=-1.9,f=-1.4) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -122:sc= 1.11 (180deg=0.479) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 163:sc= 0.89 USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 ASN : amide:sc= -0.452 X(o=-0.45,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.798 0.944 9.630 1.00 1.88 N ATOM 2 CA MET A 1 8.945 0.395 8.567 1.00 1.67 C ATOM 3 C MET A 1 7.943 1.438 8.064 1.00 1.60 C ATOM 4 O MET A 1 6.736 1.324 8.237 1.00 2.88 O ATOM 5 CB MET A 1 8.360 -0.990 8.921 1.00 1.97 C ATOM 6 CG MET A 1 7.829 -1.192 10.348 1.00 1.72 C ATOM 7 SD MET A 1 6.246 -0.409 10.710 1.00 2.52 S ATOM 8 CE MET A 1 6.024 -0.883 12.434 1.00 2.91 C ATOM 0 H1 MET A 1 10.466 0.214 9.950 1.00 1.88 H new ATOM 0 H2 MET A 1 10.327 1.761 9.263 1.00 1.88 H new ATOM 0 H3 MET A 1 9.205 1.246 10.430 1.00 1.88 H new ATOM 0 HA MET A 1 9.572 0.176 7.703 1.00 1.67 H new ATOM 0 HB2 MET A 1 7.546 -1.199 8.227 1.00 1.97 H new ATOM 0 HB3 MET A 1 9.133 -1.737 8.741 1.00 1.97 H new ATOM 0 HG2 MET A 1 7.735 -2.262 10.533 1.00 1.72 H new ATOM 0 HG3 MET A 1 8.571 -0.811 11.050 1.00 1.72 H new ATOM 0 HE1 MET A 1 5.085 -0.473 12.806 1.00 2.91 H new ATOM 0 HE2 MET A 1 6.002 -1.970 12.513 1.00 2.91 H new ATOM 0 HE3 MET A 1 6.851 -0.493 13.028 1.00 2.91 H new ATOM 20 N GLN A 2 8.452 2.427 7.334 1.00 0.67 N ATOM 21 CA GLN A 2 7.691 3.530 6.774 1.00 0.60 C ATOM 22 C GLN A 2 7.106 3.002 5.484 1.00 0.68 C ATOM 23 O GLN A 2 7.783 2.397 4.656 1.00 1.24 O ATOM 24 CB GLN A 2 8.664 4.674 6.464 1.00 0.92 C ATOM 25 CG GLN A 2 7.991 6.047 6.567 1.00 1.23 C ATOM 26 CD GLN A 2 8.932 7.179 6.158 1.00 1.84 C ATOM 27 OE1 GLN A 2 10.131 6.980 5.978 1.00 3.04 O ATOM 28 NE2 GLN A 2 8.412 8.386 5.996 1.00 2.04 N ATOM 0 H GLN A 2 9.446 2.480 7.110 1.00 0.67 H new ATOM 0 HA GLN A 2 6.915 3.895 7.447 1.00 0.60 H new ATOM 0 HB2 GLN A 2 9.506 4.631 7.155 1.00 0.92 H new ATOM 0 HB3 GLN A 2 9.068 4.543 5.460 1.00 0.92 H new ATOM 0 HG2 GLN A 2 7.105 6.065 5.932 1.00 1.23 H new ATOM 0 HG3 GLN A 2 7.653 6.209 7.590 1.00 1.23 H new ATOM 0 HE21 GLN A 2 7.415 8.536 6.149 1.00 2.04 H new ATOM 0 HE22 GLN A 2 9.009 9.165 5.718 1.00 2.04 H new ATOM 37 N THR A 3 5.800 3.173 5.368 1.00 0.63 N ATOM 38 CA THR A 3 5.074 2.659 4.243 1.00 0.72 C ATOM 39 C THR A 3 5.189 3.667 3.108 1.00 1.01 C ATOM 40 O THR A 3 5.273 4.876 3.350 1.00 1.61 O ATOM 41 CB THR A 3 3.645 2.408 4.704 1.00 0.82 C ATOM 42 OG1 THR A 3 3.665 1.837 5.997 1.00 0.93 O ATOM 43 CG2 THR A 3 2.893 1.470 3.775 1.00 1.11 C ATOM 0 H THR A 3 5.227 3.669 6.050 1.00 0.63 H new ATOM 0 HA THR A 3 5.468 1.715 3.866 1.00 0.72 H new ATOM 0 HB THR A 3 3.131 3.369 4.704 1.00 0.82 H new ATOM 0 HG1 THR A 3 3.693 2.550 6.669 1.00 0.93 H new ATOM 0 HG21 THR A 3 1.879 1.324 4.148 1.00 1.11 H new ATOM 0 HG22 THR A 3 2.853 1.903 2.775 1.00 1.11 H new ATOM 0 HG23 THR A 3 3.407 0.509 3.734 1.00 1.11 H new ATOM 51 N VAL A 4 5.193 3.177 1.873 1.00 0.76 N ATOM 52 CA VAL A 4 5.029 4.004 0.701 1.00 0.82 C ATOM 53 C VAL A 4 3.932 3.348 -0.134 1.00 0.94 C ATOM 54 O VAL A 4 3.943 2.132 -0.309 1.00 1.10 O ATOM 55 CB VAL A 4 6.359 4.142 -0.050 1.00 0.94 C ATOM 56 CG1 VAL A 4 6.160 5.037 -1.279 1.00 1.02 C ATOM 57 CG2 VAL A 4 7.398 4.790 0.875 1.00 0.93 C ATOM 0 H VAL A 4 5.312 2.186 1.664 1.00 0.76 H new ATOM 0 HA VAL A 4 4.736 5.023 0.952 1.00 0.82 H new ATOM 0 HB VAL A 4 6.703 3.156 -0.363 1.00 0.94 H new ATOM 0 HG11 VAL A 4 7.105 5.136 -1.814 1.00 1.02 H new ATOM 0 HG12 VAL A 4 5.415 4.590 -1.938 1.00 1.02 H new ATOM 0 HG13 VAL A 4 5.819 6.022 -0.960 1.00 1.02 H new ATOM 0 HG21 VAL A 4 8.345 4.890 0.345 1.00 0.93 H new ATOM 0 HG22 VAL A 4 7.048 5.776 1.181 1.00 0.93 H new ATOM 0 HG23 VAL A 4 7.540 4.165 1.757 1.00 0.93 H new ATOM 67 N ILE A 5 2.924 4.113 -0.543 1.00 0.87 N ATOM 68 CA ILE A 5 1.675 3.584 -1.055 1.00 0.86 C ATOM 69 C ILE A 5 1.424 4.147 -2.439 1.00 0.62 C ATOM 70 O ILE A 5 1.446 5.358 -2.612 1.00 0.74 O ATOM 71 CB ILE A 5 0.511 3.928 -0.113 1.00 1.00 C ATOM 72 CG1 ILE A 5 0.726 3.368 1.301 1.00 1.37 C ATOM 73 CG2 ILE A 5 -0.796 3.413 -0.754 1.00 1.02 C ATOM 74 CD1 ILE A 5 1.596 4.252 2.196 1.00 2.58 C ATOM 0 H ILE A 5 2.958 5.132 -0.526 1.00 0.87 H new ATOM 0 HA ILE A 5 1.745 2.498 -1.115 1.00 0.86 H new ATOM 0 HB ILE A 5 0.451 5.009 0.013 1.00 1.00 H new ATOM 0 HG12 ILE A 5 -0.245 3.230 1.777 1.00 1.37 H new ATOM 0 HG13 ILE A 5 1.186 2.383 1.224 1.00 1.37 H new ATOM 0 HG21 ILE A 5 -1.638 3.646 -0.102 1.00 1.02 H new ATOM 0 HG22 ILE A 5 -0.942 3.895 -1.721 1.00 1.02 H new ATOM 0 HG23 ILE A 5 -0.733 2.334 -0.892 1.00 1.02 H new ATOM 0 HD11 ILE A 5 1.700 3.787 3.176 1.00 2.58 H new ATOM 0 HD12 ILE A 5 2.581 4.370 1.744 1.00 2.58 H new ATOM 0 HD13 ILE A 5 1.128 5.230 2.306 1.00 2.58 H new ATOM 86 N PHE A 6 1.135 3.284 -3.401 1.00 0.51 N ATOM 87 CA PHE A 6 1.097 3.608 -4.795 1.00 0.55 C ATOM 88 C PHE A 6 -0.318 3.439 -5.331 1.00 0.79 C ATOM 89 O PHE A 6 -0.801 2.308 -5.437 1.00 1.14 O ATOM 90 CB PHE A 6 1.993 2.592 -5.473 1.00 0.65 C ATOM 91 CG PHE A 6 3.480 2.763 -5.274 1.00 0.76 C ATOM 92 CD1 PHE A 6 4.170 3.719 -6.041 1.00 1.17 C ATOM 93 CD2 PHE A 6 4.200 1.789 -4.560 1.00 1.73 C ATOM 94 CE1 PHE A 6 5.565 3.642 -6.169 1.00 1.31 C ATOM 95 CE2 PHE A 6 5.585 1.668 -4.746 1.00 2.18 C ATOM 96 CZ PHE A 6 6.254 2.565 -5.592 1.00 1.66 C ATOM 0 H PHE A 6 0.914 2.306 -3.212 1.00 0.51 H new ATOM 0 HA PHE A 6 1.414 4.636 -4.972 1.00 0.55 H new ATOM 0 HB2 PHE A 6 1.713 1.600 -5.118 1.00 0.65 H new ATOM 0 HB3 PHE A 6 1.787 2.617 -6.543 1.00 0.65 H new ATOM 0 HD1 PHE A 6 3.626 4.513 -6.532 1.00 1.17 H new ATOM 0 HD2 PHE A 6 3.688 1.135 -3.870 1.00 1.73 H new ATOM 0 HE1 PHE A 6 6.105 4.407 -6.708 1.00 1.31 H new ATOM 0 HE2 PHE A 6 6.134 0.888 -4.240 1.00 2.18 H new ATOM 0 HZ PHE A 6 7.305 2.426 -5.800 1.00 1.66 H new ATOM 106 N GLY A 7 -0.947 4.542 -5.735 1.00 0.89 N ATOM 107 CA GLY A 7 -2.234 4.515 -6.415 1.00 1.32 C ATOM 108 C GLY A 7 -3.365 4.044 -5.504 1.00 1.35 C ATOM 109 O GLY A 7 -3.137 3.407 -4.476 1.00 2.87 O ATOM 0 H GLY A 7 -0.574 5.481 -5.598 1.00 0.89 H new ATOM 0 HA2 GLY A 7 -2.465 5.512 -6.790 1.00 1.32 H new ATOM 0 HA3 GLY A 7 -2.170 3.856 -7.281 1.00 1.32 H new ATOM 113 N ARG A 8 -4.608 4.390 -5.848 1.00 1.23 N ATOM 114 CA ARG A 8 -5.739 4.202 -4.955 1.00 2.16 C ATOM 115 C ARG A 8 -7.015 4.683 -5.638 1.00 1.61 C ATOM 116 O ARG A 8 -7.009 4.948 -6.840 1.00 2.23 O ATOM 117 CB ARG A 8 -5.496 5.034 -3.682 1.00 3.90 C ATOM 118 CG ARG A 8 -5.952 4.352 -2.387 1.00 5.60 C ATOM 119 CD ARG A 8 -4.836 4.499 -1.349 1.00 7.23 C ATOM 120 NE ARG A 8 -4.691 5.913 -0.923 1.00 8.19 N ATOM 121 CZ ARG A 8 -3.810 6.337 0.004 1.00 9.70 C ATOM 122 NH1 ARG A 8 -2.915 5.478 0.489 1.00 10.47 N ATOM 123 NH2 ARG A 8 -3.831 7.582 0.473 1.00 10.77 N ATOM 0 H ARG A 8 -4.851 4.805 -6.748 1.00 1.23 H new ATOM 0 HA ARG A 8 -5.845 3.147 -4.703 1.00 2.16 H new ATOM 0 HB2 ARG A 8 -4.432 5.258 -3.606 1.00 3.90 H new ATOM 0 HB3 ARG A 8 -6.016 5.987 -3.780 1.00 3.90 H new ATOM 0 HG2 ARG A 8 -6.873 4.807 -2.022 1.00 5.60 H new ATOM 0 HG3 ARG A 8 -6.167 3.299 -2.568 1.00 5.60 H new ATOM 0 HD2 ARG A 8 -5.055 3.875 -0.483 1.00 7.23 H new ATOM 0 HD3 ARG A 8 -3.895 4.143 -1.768 1.00 7.23 H new ATOM 0 HE ARG A 8 -5.297 6.608 -1.360 1.00 8.19 H new ATOM 0 HH11 ARG A 8 -2.903 4.513 0.158 1.00 10.47 H new ATOM 0 HH12 ARG A 8 -2.242 5.785 1.191 1.00 10.47 H new ATOM 0 HH21 ARG A 8 -4.527 8.244 0.131 1.00 10.77 H new ATOM 0 HH22 ARG A 8 -3.151 7.874 1.175 1.00 10.77 H new ATOM 137 N SER A 9 -8.067 4.851 -4.836 1.00 2.09 N ATOM 138 CA SER A 9 -9.239 5.669 -5.117 1.00 2.39 C ATOM 139 C SER A 9 -10.210 4.980 -6.068 1.00 1.94 C ATOM 140 O SER A 9 -9.790 4.226 -6.948 1.00 2.31 O ATOM 141 CB SER A 9 -8.825 7.063 -5.585 1.00 3.24 C ATOM 142 OG SER A 9 -7.831 7.562 -4.702 1.00 3.87 O ATOM 0 H SER A 9 -8.124 4.394 -3.926 1.00 2.09 H new ATOM 0 HA SER A 9 -9.792 5.797 -4.186 1.00 2.39 H new ATOM 0 HB2 SER A 9 -8.439 7.021 -6.604 1.00 3.24 H new ATOM 0 HB3 SER A 9 -9.688 7.729 -5.598 1.00 3.24 H new ATOM 0 HG SER A 9 -7.555 8.456 -4.992 1.00 3.87 H new ATOM 148 N GLY A 10 -11.505 5.186 -5.833 1.00 2.31 N ATOM 149 CA GLY A 10 -12.547 4.323 -6.364 1.00 2.27 C ATOM 150 C GLY A 10 -12.534 2.996 -5.605 1.00 1.82 C ATOM 151 O GLY A 10 -11.473 2.539 -5.178 1.00 2.87 O ATOM 0 H GLY A 10 -11.857 5.959 -5.268 1.00 2.31 H new ATOM 0 HA2 GLY A 10 -13.520 4.804 -6.264 1.00 2.27 H new ATOM 0 HA3 GLY A 10 -12.385 4.149 -7.428 1.00 2.27 H new ATOM 155 N CYS A 11 -13.697 2.366 -5.436 1.00 1.76 N ATOM 156 CA CYS A 11 -13.878 1.076 -4.772 1.00 1.27 C ATOM 157 C CYS A 11 -13.535 1.111 -3.270 1.00 1.09 C ATOM 158 O CYS A 11 -12.412 1.456 -2.892 1.00 1.08 O ATOM 159 CB CYS A 11 -13.152 -0.050 -5.514 1.00 1.22 C ATOM 160 SG CYS A 11 -12.673 -1.415 -4.448 1.00 2.21 S ATOM 0 H CYS A 11 -14.576 2.758 -5.773 1.00 1.76 H new ATOM 0 HA CYS A 11 -14.944 0.855 -4.819 1.00 1.27 H new ATOM 0 HB2 CYS A 11 -13.797 -0.427 -6.307 1.00 1.22 H new ATOM 0 HB3 CYS A 11 -12.262 0.356 -5.994 1.00 1.22 H new ATOM 165 N PRO A 12 -14.479 0.779 -2.373 1.00 1.13 N ATOM 166 CA PRO A 12 -14.263 0.889 -0.937 1.00 1.13 C ATOM 167 C PRO A 12 -13.114 -0.013 -0.498 1.00 0.92 C ATOM 168 O PRO A 12 -12.191 0.436 0.171 1.00 0.89 O ATOM 169 CB PRO A 12 -15.592 0.520 -0.277 1.00 1.42 C ATOM 170 CG PRO A 12 -16.293 -0.342 -1.322 1.00 1.51 C ATOM 171 CD PRO A 12 -15.800 0.237 -2.649 1.00 1.36 C ATOM 0 HA PRO A 12 -13.970 1.896 -0.641 1.00 1.13 H new ATOM 0 HB2 PRO A 12 -15.438 -0.026 0.654 1.00 1.42 H new ATOM 0 HB3 PRO A 12 -16.177 1.407 -0.033 1.00 1.42 H new ATOM 0 HG2 PRO A 12 -16.027 -1.394 -1.219 1.00 1.51 H new ATOM 0 HG3 PRO A 12 -17.378 -0.278 -1.234 1.00 1.51 H new ATOM 0 HD2 PRO A 12 -15.755 -0.533 -3.420 1.00 1.36 H new ATOM 0 HD3 PRO A 12 -16.474 1.013 -3.013 1.00 1.36 H new ATOM 179 N TYR A 13 -13.141 -1.279 -0.914 1.00 0.90 N ATOM 180 CA TYR A 13 -12.165 -2.283 -0.507 1.00 0.94 C ATOM 181 C TYR A 13 -10.725 -1.826 -0.771 1.00 0.82 C ATOM 182 O TYR A 13 -9.830 -2.074 0.031 1.00 0.98 O ATOM 183 CB TYR A 13 -12.465 -3.598 -1.246 1.00 1.09 C ATOM 184 CG TYR A 13 -13.110 -4.683 -0.404 1.00 1.20 C ATOM 185 CD1 TYR A 13 -14.165 -4.389 0.483 1.00 2.30 C ATOM 186 CD2 TYR A 13 -12.613 -5.997 -0.483 1.00 2.00 C ATOM 187 CE1 TYR A 13 -14.692 -5.402 1.305 1.00 3.00 C ATOM 188 CE2 TYR A 13 -13.124 -6.998 0.356 1.00 2.27 C ATOM 189 CZ TYR A 13 -14.177 -6.708 1.234 1.00 2.53 C ATOM 190 OH TYR A 13 -14.636 -7.684 2.066 1.00 3.22 O ATOM 0 H TYR A 13 -13.852 -1.638 -1.551 1.00 0.90 H new ATOM 0 HA TYR A 13 -12.251 -2.435 0.569 1.00 0.94 H new ATOM 0 HB2 TYR A 13 -13.119 -3.380 -2.091 1.00 1.09 H new ATOM 0 HB3 TYR A 13 -11.533 -3.986 -1.656 1.00 1.09 H new ATOM 0 HD1 TYR A 13 -14.568 -3.388 0.532 1.00 2.30 H new ATOM 0 HD2 TYR A 13 -11.835 -6.236 -1.193 1.00 2.00 H new ATOM 0 HE1 TYR A 13 -15.494 -5.176 1.992 1.00 3.00 H new ATOM 0 HE2 TYR A 13 -12.706 -7.993 0.325 1.00 2.27 H new ATOM 0 HH TYR A 13 -14.168 -8.524 1.875 1.00 3.22 H new ATOM 200 N SER A 14 -10.494 -1.158 -1.896 1.00 0.72 N ATOM 201 CA SER A 14 -9.181 -0.666 -2.265 1.00 0.76 C ATOM 202 C SER A 14 -8.786 0.386 -1.220 1.00 0.65 C ATOM 203 O SER A 14 -7.769 0.271 -0.535 1.00 0.70 O ATOM 204 CB SER A 14 -9.267 -0.083 -3.691 1.00 0.90 C ATOM 205 OG SER A 14 -8.275 0.881 -3.992 1.00 1.14 O ATOM 0 H SER A 14 -11.221 -0.944 -2.579 1.00 0.72 H new ATOM 0 HA SER A 14 -8.421 -1.447 -2.277 1.00 0.76 H new ATOM 0 HB2 SER A 14 -9.192 -0.900 -4.409 1.00 0.90 H new ATOM 0 HB3 SER A 14 -10.249 0.370 -3.826 1.00 0.90 H new ATOM 0 HG SER A 14 -8.396 1.199 -4.911 1.00 1.14 H new ATOM 211 N VAL A 15 -9.611 1.421 -1.073 1.00 0.58 N ATOM 212 CA VAL A 15 -9.317 2.541 -0.192 1.00 0.55 C ATOM 213 C VAL A 15 -9.286 2.100 1.279 1.00 0.46 C ATOM 214 O VAL A 15 -8.617 2.732 2.088 1.00 0.51 O ATOM 215 CB VAL A 15 -10.292 3.690 -0.480 1.00 0.71 C ATOM 216 CG1 VAL A 15 -9.992 4.930 0.375 1.00 0.90 C ATOM 217 CG2 VAL A 15 -10.198 4.119 -1.953 1.00 0.91 C ATOM 0 H VAL A 15 -10.502 1.503 -1.563 1.00 0.58 H new ATOM 0 HA VAL A 15 -8.315 2.919 -0.394 1.00 0.55 H new ATOM 0 HB VAL A 15 -11.287 3.314 -0.241 1.00 0.71 H new ATOM 0 HG11 VAL A 15 -10.707 5.718 0.137 1.00 0.90 H new ATOM 0 HG12 VAL A 15 -10.074 4.672 1.431 1.00 0.90 H new ATOM 0 HG13 VAL A 15 -8.982 5.281 0.164 1.00 0.90 H new ATOM 0 HG21 VAL A 15 -10.896 4.935 -2.140 1.00 0.91 H new ATOM 0 HG22 VAL A 15 -9.183 4.453 -2.171 1.00 0.91 H new ATOM 0 HG23 VAL A 15 -10.447 3.274 -2.595 1.00 0.91 H new ATOM 227 N ARG A 16 -9.916 0.978 1.633 1.00 0.45 N ATOM 228 CA ARG A 16 -9.805 0.370 2.955 1.00 0.49 C ATOM 229 C ARG A 16 -8.332 0.172 3.359 1.00 0.43 C ATOM 230 O ARG A 16 -8.002 0.122 4.545 1.00 0.53 O ATOM 231 CB ARG A 16 -10.598 -0.945 2.979 1.00 0.66 C ATOM 232 CG ARG A 16 -10.980 -1.384 4.398 1.00 1.24 C ATOM 233 CD ARG A 16 -12.141 -2.389 4.396 1.00 1.78 C ATOM 234 NE ARG A 16 -11.842 -3.615 3.640 1.00 3.15 N ATOM 235 CZ ARG A 16 -12.345 -4.840 3.867 1.00 4.24 C ATOM 236 NH1 ARG A 16 -13.333 -5.055 4.733 1.00 4.52 N ATOM 237 NH2 ARG A 16 -11.834 -5.856 3.183 1.00 5.85 N ATOM 0 H ARG A 16 -10.525 0.461 0.999 1.00 0.45 H new ATOM 0 HA ARG A 16 -10.235 1.042 3.698 1.00 0.49 H new ATOM 0 HB2 ARG A 16 -11.504 -0.829 2.384 1.00 0.66 H new ATOM 0 HB3 ARG A 16 -10.006 -1.730 2.508 1.00 0.66 H new ATOM 0 HG2 ARG A 16 -10.114 -1.832 4.885 1.00 1.24 H new ATOM 0 HG3 ARG A 16 -11.259 -0.509 4.986 1.00 1.24 H new ATOM 0 HD2 ARG A 16 -12.386 -2.654 5.425 1.00 1.78 H new ATOM 0 HD3 ARG A 16 -13.025 -1.913 3.970 1.00 1.78 H new ATOM 0 HE ARG A 16 -11.186 -3.526 2.864 1.00 3.15 H new ATOM 0 HH11 ARG A 16 -13.735 -4.274 5.252 1.00 4.52 H new ATOM 0 HH12 ARG A 16 -13.688 -6.000 4.878 1.00 4.52 H new ATOM 0 HH21 ARG A 16 -11.084 -5.693 2.511 1.00 5.85 H new ATOM 0 HH22 ARG A 16 -12.191 -6.800 3.329 1.00 5.85 H new ATOM 251 N ALA A 17 -7.438 0.074 2.372 1.00 0.39 N ATOM 252 CA ALA A 17 -6.001 0.069 2.597 1.00 0.42 C ATOM 253 C ALA A 17 -5.517 1.424 3.117 1.00 0.49 C ATOM 254 O ALA A 17 -4.814 1.484 4.121 1.00 0.55 O ATOM 255 CB ALA A 17 -5.278 -0.349 1.320 1.00 0.45 C ATOM 0 H ALA A 17 -7.699 -0.004 1.389 1.00 0.39 H new ATOM 0 HA ALA A 17 -5.766 -0.662 3.371 1.00 0.42 H new ATOM 0 HB1 ALA A 17 -4.202 -0.351 1.495 1.00 0.45 H new ATOM 0 HB2 ALA A 17 -5.600 -1.349 1.030 1.00 0.45 H new ATOM 0 HB3 ALA A 17 -5.515 0.354 0.521 1.00 0.45 H new ATOM 261 N LYS A 18 -5.878 2.522 2.445 1.00 0.54 N ATOM 262 CA LYS A 18 -5.591 3.862 2.952 1.00 0.74 C ATOM 263 C LYS A 18 -6.118 3.937 4.380 1.00 0.75 C ATOM 264 O LYS A 18 -5.404 4.398 5.256 1.00 0.84 O ATOM 265 CB LYS A 18 -6.260 4.974 2.126 1.00 1.02 C ATOM 266 CG LYS A 18 -6.209 6.325 2.861 1.00 1.31 C ATOM 267 CD LYS A 18 -6.569 7.516 1.961 1.00 1.55 C ATOM 268 CE LYS A 18 -8.034 7.953 2.072 1.00 2.76 C ATOM 269 NZ LYS A 18 -8.192 9.422 1.980 1.00 2.88 N ATOM 0 H LYS A 18 -6.368 2.506 1.551 1.00 0.54 H new ATOM 0 HA LYS A 18 -4.514 4.022 2.894 1.00 0.74 H new ATOM 0 HB2 LYS A 18 -5.761 5.064 1.161 1.00 1.02 H new ATOM 0 HB3 LYS A 18 -7.297 4.706 1.925 1.00 1.02 H new ATOM 0 HG2 LYS A 18 -6.895 6.297 3.708 1.00 1.31 H new ATOM 0 HG3 LYS A 18 -5.208 6.473 3.266 1.00 1.31 H new ATOM 0 HD2 LYS A 18 -5.927 8.359 2.216 1.00 1.55 H new ATOM 0 HD3 LYS A 18 -6.355 7.254 0.925 1.00 1.55 H new ATOM 0 HE2 LYS A 18 -8.613 7.478 1.281 1.00 2.76 H new ATOM 0 HE3 LYS A 18 -8.444 7.605 3.020 1.00 2.76 H new ATOM 0 HZ1 LYS A 18 -9.199 9.669 2.060 1.00 2.88 H new ATOM 0 HZ2 LYS A 18 -7.662 9.877 2.750 1.00 2.88 H new ATOM 0 HZ3 LYS A 18 -7.826 9.754 1.065 1.00 2.88 H new ATOM 283 N ASP A 19 -7.371 3.528 4.584 1.00 0.74 N ATOM 284 CA ASP A 19 -8.025 3.564 5.886 1.00 0.84 C ATOM 285 C ASP A 19 -7.144 2.885 6.933 1.00 0.71 C ATOM 286 O ASP A 19 -6.839 3.475 7.964 1.00 0.78 O ATOM 287 CB ASP A 19 -9.401 2.898 5.770 1.00 0.94 C ATOM 288 CG ASP A 19 -10.182 2.929 7.060 1.00 1.22 C ATOM 289 OD1 ASP A 19 -10.694 4.012 7.400 1.00 1.57 O ATOM 290 OD2 ASP A 19 -10.389 1.848 7.650 1.00 2.41 O ATOM 0 H ASP A 19 -7.964 3.159 3.840 1.00 0.74 H new ATOM 0 HA ASP A 19 -8.171 4.595 6.209 1.00 0.84 H new ATOM 0 HB2 ASP A 19 -9.976 3.399 4.991 1.00 0.94 H new ATOM 0 HB3 ASP A 19 -9.272 1.863 5.455 1.00 0.94 H new ATOM 295 N LEU A 20 -6.691 1.666 6.630 1.00 0.54 N ATOM 296 CA LEU A 20 -5.765 0.926 7.483 1.00 0.43 C ATOM 297 C LEU A 20 -4.533 1.781 7.781 1.00 0.37 C ATOM 298 O LEU A 20 -4.236 2.041 8.943 1.00 0.41 O ATOM 299 CB LEU A 20 -5.393 -0.421 6.838 1.00 0.50 C ATOM 300 CG LEU A 20 -4.535 -1.356 7.717 1.00 0.69 C ATOM 301 CD1 LEU A 20 -4.477 -2.766 7.118 1.00 2.42 C ATOM 302 CD2 LEU A 20 -3.129 -0.837 7.994 1.00 2.83 C ATOM 0 H LEU A 20 -6.959 1.165 5.783 1.00 0.54 H new ATOM 0 HA LEU A 20 -6.251 0.702 8.433 1.00 0.43 H new ATOM 0 HB2 LEU A 20 -6.311 -0.943 6.569 1.00 0.50 H new ATOM 0 HB3 LEU A 20 -4.855 -0.225 5.911 1.00 0.50 H new ATOM 0 HG LEU A 20 -5.037 -1.389 8.684 1.00 0.69 H new ATOM 0 HD11 LEU A 20 -3.867 -3.407 7.755 1.00 2.42 H new ATOM 0 HD12 LEU A 20 -5.485 -3.175 7.051 1.00 2.42 H new ATOM 0 HD13 LEU A 20 -4.037 -2.720 6.122 1.00 2.42 H new ATOM 0 HD21 LEU A 20 -2.593 -1.553 8.618 1.00 2.83 H new ATOM 0 HD22 LEU A 20 -2.597 -0.707 7.052 1.00 2.83 H new ATOM 0 HD23 LEU A 20 -3.190 0.121 8.511 1.00 2.83 H new ATOM 314 N ALA A 21 -3.778 2.189 6.758 1.00 0.38 N ATOM 315 CA ALA A 21 -2.543 2.923 7.004 1.00 0.44 C ATOM 316 C ALA A 21 -2.793 4.217 7.771 1.00 0.47 C ATOM 317 O ALA A 21 -1.980 4.576 8.618 1.00 0.52 O ATOM 318 CB ALA A 21 -1.886 3.279 5.677 1.00 0.59 C ATOM 0 H ALA A 21 -3.996 2.027 5.775 1.00 0.38 H new ATOM 0 HA ALA A 21 -1.898 2.279 7.602 1.00 0.44 H new ATOM 0 HB1 ALA A 21 -0.963 3.828 5.864 1.00 0.59 H new ATOM 0 HB2 ALA A 21 -1.660 2.366 5.126 1.00 0.59 H new ATOM 0 HB3 ALA A 21 -2.564 3.899 5.090 1.00 0.59 H new ATOM 324 N GLU A 22 -3.866 4.945 7.460 1.00 0.54 N ATOM 325 CA GLU A 22 -4.131 6.238 8.062 1.00 0.64 C ATOM 326 C GLU A 22 -4.335 5.943 9.545 1.00 0.57 C ATOM 327 O GLU A 22 -3.564 6.410 10.382 1.00 0.56 O ATOM 328 CB GLU A 22 -5.361 6.905 7.423 1.00 0.82 C ATOM 329 CG GLU A 22 -5.690 8.239 8.116 1.00 0.96 C ATOM 330 CD GLU A 22 -7.133 8.362 8.541 1.00 1.92 C ATOM 331 OE1 GLU A 22 -7.998 8.445 7.646 1.00 2.75 O ATOM 332 OE2 GLU A 22 -7.376 8.486 9.766 1.00 2.98 O ATOM 0 H GLU A 22 -4.571 4.650 6.784 1.00 0.54 H new ATOM 0 HA GLU A 22 -3.316 6.945 7.908 1.00 0.64 H new ATOM 0 HB2 GLU A 22 -5.175 7.078 6.363 1.00 0.82 H new ATOM 0 HB3 GLU A 22 -6.218 6.235 7.491 1.00 0.82 H new ATOM 0 HG2 GLU A 22 -5.052 8.350 8.992 1.00 0.96 H new ATOM 0 HG3 GLU A 22 -5.448 9.059 7.440 1.00 0.96 H new ATOM 339 N LYS A 23 -5.320 5.089 9.840 1.00 0.60 N ATOM 340 CA LYS A 23 -5.597 4.583 11.170 1.00 0.65 C ATOM 341 C LYS A 23 -4.287 4.273 11.888 1.00 0.56 C ATOM 342 O LYS A 23 -3.996 4.868 12.919 1.00 0.66 O ATOM 343 CB LYS A 23 -6.530 3.365 11.065 1.00 0.84 C ATOM 344 CG LYS A 23 -6.778 2.632 12.387 1.00 1.77 C ATOM 345 CD LYS A 23 -7.138 3.627 13.494 1.00 2.88 C ATOM 346 CE LYS A 23 -7.772 2.923 14.694 1.00 3.65 C ATOM 347 NZ LYS A 23 -9.137 2.445 14.413 1.00 4.03 N ATOM 0 H LYS A 23 -5.960 4.726 9.133 1.00 0.60 H new ATOM 0 HA LYS A 23 -6.112 5.334 11.769 1.00 0.65 H new ATOM 0 HB2 LYS A 23 -7.488 3.692 10.662 1.00 0.84 H new ATOM 0 HB3 LYS A 23 -6.106 2.661 10.349 1.00 0.84 H new ATOM 0 HG2 LYS A 23 -7.585 1.910 12.263 1.00 1.77 H new ATOM 0 HG3 LYS A 23 -5.888 2.070 12.670 1.00 1.77 H new ATOM 0 HD2 LYS A 23 -6.241 4.158 13.814 1.00 2.88 H new ATOM 0 HD3 LYS A 23 -7.828 4.375 13.103 1.00 2.88 H new ATOM 0 HE2 LYS A 23 -7.148 2.078 14.987 1.00 3.65 H new ATOM 0 HE3 LYS A 23 -7.798 3.609 15.541 1.00 3.65 H new ATOM 0 HZ1 LYS A 23 -9.602 2.178 15.304 1.00 4.03 H new ATOM 0 HZ2 LYS A 23 -9.682 3.202 13.952 1.00 4.03 H new ATOM 0 HZ3 LYS A 23 -9.093 1.618 13.784 1.00 4.03 H new ATOM 361 N LEU A 24 -3.484 3.376 11.330 1.00 0.47 N ATOM 362 CA LEU A 24 -2.239 2.956 11.945 1.00 0.54 C ATOM 363 C LEU A 24 -1.225 4.085 12.077 1.00 0.60 C ATOM 364 O LEU A 24 -0.514 4.133 13.071 1.00 0.75 O ATOM 365 CB LEU A 24 -1.647 1.776 11.163 1.00 0.55 C ATOM 366 CG LEU A 24 -2.286 0.421 11.517 1.00 0.71 C ATOM 367 CD1 LEU A 24 -1.390 -0.687 10.957 1.00 1.09 C ATOM 368 CD2 LEU A 24 -2.462 0.175 13.022 1.00 1.07 C ATOM 0 H LEU A 24 -3.681 2.921 10.438 1.00 0.47 H new ATOM 0 HA LEU A 24 -2.471 2.642 12.963 1.00 0.54 H new ATOM 0 HB2 LEU A 24 -1.771 1.959 10.096 1.00 0.55 H new ATOM 0 HB3 LEU A 24 -0.575 1.724 11.355 1.00 0.55 H new ATOM 0 HG LEU A 24 -3.286 0.425 11.083 1.00 0.71 H new ATOM 0 HD11 LEU A 24 -1.822 -1.659 11.195 1.00 1.09 H new ATOM 0 HD12 LEU A 24 -1.312 -0.580 9.875 1.00 1.09 H new ATOM 0 HD13 LEU A 24 -0.398 -0.612 11.402 1.00 1.09 H new ATOM 0 HD21 LEU A 24 -2.919 -0.802 13.180 1.00 1.07 H new ATOM 0 HD22 LEU A 24 -1.489 0.204 13.512 1.00 1.07 H new ATOM 0 HD23 LEU A 24 -3.104 0.948 13.444 1.00 1.07 H new ATOM 380 N SER A 25 -1.114 4.996 11.116 1.00 0.60 N ATOM 381 CA SER A 25 -0.160 6.085 11.261 1.00 0.71 C ATOM 382 C SER A 25 -0.619 7.011 12.387 1.00 0.88 C ATOM 383 O SER A 25 0.214 7.644 13.035 1.00 1.07 O ATOM 384 CB SER A 25 0.106 6.810 9.935 1.00 0.77 C ATOM 385 OG SER A 25 -1.083 7.146 9.251 1.00 2.33 O ATOM 0 H SER A 25 -1.657 5.003 10.252 1.00 0.60 H new ATOM 0 HA SER A 25 0.810 5.676 11.543 1.00 0.71 H new ATOM 0 HB2 SER A 25 0.677 7.718 10.130 1.00 0.77 H new ATOM 0 HB3 SER A 25 0.722 6.177 9.296 1.00 0.77 H new ATOM 0 HG SER A 25 -1.464 6.341 8.843 1.00 2.33 H new ATOM 391 N ASN A 26 -1.926 7.067 12.653 1.00 0.94 N ATOM 392 CA ASN A 26 -2.449 7.817 13.780 1.00 1.14 C ATOM 393 C ASN A 26 -2.135 7.048 15.061 1.00 1.15 C ATOM 394 O ASN A 26 -1.574 7.612 16.000 1.00 1.46 O ATOM 395 CB ASN A 26 -3.969 8.032 13.687 1.00 1.18 C ATOM 396 CG ASN A 26 -4.475 8.547 12.343 1.00 1.44 C ATOM 397 OD1 ASN A 26 -3.885 9.434 11.730 1.00 1.97 O ATOM 398 ND2 ASN A 26 -5.609 8.031 11.886 1.00 2.01 N ATOM 0 H ASN A 26 -2.639 6.597 12.095 1.00 0.94 H new ATOM 0 HA ASN A 26 -1.978 8.800 13.778 1.00 1.14 H new ATOM 0 HB2 ASN A 26 -4.467 7.087 13.906 1.00 1.18 H new ATOM 0 HB3 ASN A 26 -4.268 8.737 14.463 1.00 1.18 H new ATOM 0 HD21 ASN A 26 -6.007 8.370 11.010 1.00 2.01 H new ATOM 0 HD22 ASN A 26 -6.082 7.295 12.411 1.00 2.01 H new ATOM 405 N GLU A 27 -2.529 5.773 15.136 1.00 1.06 N ATOM 406 CA GLU A 27 -2.492 5.054 16.396 1.00 1.25 C ATOM 407 C GLU A 27 -1.070 4.665 16.803 1.00 1.26 C ATOM 408 O GLU A 27 -0.744 4.669 17.989 1.00 1.66 O ATOM 409 CB GLU A 27 -3.507 3.906 16.461 1.00 1.48 C ATOM 410 CG GLU A 27 -3.268 2.709 15.543 1.00 1.79 C ATOM 411 CD GLU A 27 -3.850 1.464 16.177 1.00 2.35 C ATOM 412 OE1 GLU A 27 -3.209 0.957 17.119 1.00 3.46 O ATOM 413 OE2 GLU A 27 -5.006 1.122 15.842 1.00 2.90 O ATOM 0 H GLU A 27 -2.872 5.230 14.344 1.00 1.06 H new ATOM 0 HA GLU A 27 -2.825 5.751 17.165 1.00 1.25 H new ATOM 0 HB2 GLU A 27 -3.540 3.542 17.488 1.00 1.48 H new ATOM 0 HB3 GLU A 27 -4.492 4.313 16.235 1.00 1.48 H new ATOM 0 HG2 GLU A 27 -3.729 2.885 14.571 1.00 1.79 H new ATOM 0 HG3 GLU A 27 -2.200 2.577 15.370 1.00 1.79 H new ATOM 420 N ARG A 28 -0.222 4.357 15.825 1.00 1.03 N ATOM 421 CA ARG A 28 1.191 4.132 16.044 1.00 1.11 C ATOM 422 C ARG A 28 1.860 5.498 16.053 1.00 1.23 C ATOM 423 O ARG A 28 1.384 6.441 15.414 1.00 1.43 O ATOM 424 CB ARG A 28 1.816 3.333 14.894 1.00 1.08 C ATOM 425 CG ARG A 28 1.140 2.021 14.498 1.00 1.47 C ATOM 426 CD ARG A 28 2.052 0.864 14.894 1.00 1.45 C ATOM 427 NE ARG A 28 2.018 0.767 16.339 1.00 2.32 N ATOM 428 CZ ARG A 28 2.994 0.913 17.240 1.00 3.83 C ATOM 429 NH1 ARG A 28 4.199 1.382 16.921 1.00 4.83 N ATOM 430 NH2 ARG A 28 2.701 0.590 18.491 1.00 5.10 N ATOM 0 H ARG A 28 -0.507 4.257 14.851 1.00 1.03 H new ATOM 0 HA ARG A 28 1.325 3.579 16.974 1.00 1.11 H new ATOM 0 HB2 ARG A 28 1.844 3.976 14.014 1.00 1.08 H new ATOM 0 HB3 ARG A 28 2.849 3.112 15.161 1.00 1.08 H new ATOM 0 HG2 ARG A 28 0.174 1.928 14.995 1.00 1.47 H new ATOM 0 HG3 ARG A 28 0.950 2.002 13.425 1.00 1.47 H new ATOM 0 HD2 ARG A 28 1.713 -0.066 14.438 1.00 1.45 H new ATOM 0 HD3 ARG A 28 3.069 1.039 14.544 1.00 1.45 H new ATOM 0 HE ARG A 28 1.101 0.553 16.732 1.00 2.32 H new ATOM 0 HH11 ARG A 28 4.405 1.646 15.957 1.00 4.83 H new ATOM 0 HH12 ARG A 28 4.916 1.478 17.640 1.00 4.83 H new ATOM 0 HH21 ARG A 28 1.768 0.250 18.725 1.00 5.10 H new ATOM 0 HH22 ARG A 28 3.408 0.682 19.220 1.00 5.10 H new ATOM 444 N ASP A 29 3.015 5.581 16.703 1.00 1.36 N ATOM 445 CA ASP A 29 3.824 6.788 16.771 1.00 1.64 C ATOM 446 C ASP A 29 5.262 6.426 16.415 1.00 1.07 C ATOM 447 O ASP A 29 6.205 7.005 16.955 1.00 1.67 O ATOM 448 CB ASP A 29 3.677 7.410 18.169 1.00 2.45 C ATOM 449 CG ASP A 29 2.327 8.072 18.320 1.00 3.88 C ATOM 450 OD1 ASP A 29 2.060 9.011 17.544 1.00 4.76 O ATOM 451 OD2 ASP A 29 1.527 7.653 19.183 1.00 4.91 O ATOM 0 H ASP A 29 3.422 4.793 17.207 1.00 1.36 H new ATOM 0 HA ASP A 29 3.493 7.541 16.056 1.00 1.64 H new ATOM 0 HB2 ASP A 29 3.797 6.639 18.930 1.00 2.45 H new ATOM 0 HB3 ASP A 29 4.467 8.143 18.331 1.00 2.45 H new ATOM 456 N ASP A 30 5.422 5.444 15.523 1.00 0.74 N ATOM 457 CA ASP A 30 6.700 4.908 15.077 1.00 1.15 C ATOM 458 C ASP A 30 6.785 4.933 13.549 1.00 1.07 C ATOM 459 O ASP A 30 7.739 5.489 13.015 1.00 1.30 O ATOM 460 CB ASP A 30 6.951 3.510 15.665 1.00 1.93 C ATOM 461 CG ASP A 30 6.461 2.417 14.747 1.00 2.63 C ATOM 462 OD1 ASP A 30 5.223 2.308 14.621 1.00 3.56 O ATOM 463 OD2 ASP A 30 7.321 1.787 14.102 1.00 3.24 O ATOM 0 H ASP A 30 4.628 4.985 15.077 1.00 0.74 H new ATOM 0 HA ASP A 30 7.500 5.545 15.453 1.00 1.15 H new ATOM 0 HB2 ASP A 30 8.018 3.379 15.848 1.00 1.93 H new ATOM 0 HB3 ASP A 30 6.449 3.426 16.629 1.00 1.93 H new ATOM 468 N PHE A 31 5.809 4.366 12.839 1.00 0.86 N ATOM 469 CA PHE A 31 5.842 4.241 11.407 1.00 0.75 C ATOM 470 C PHE A 31 4.934 5.275 10.765 1.00 0.76 C ATOM 471 O PHE A 31 3.750 5.382 11.093 1.00 1.17 O ATOM 472 CB PHE A 31 5.516 2.796 11.043 1.00 0.70 C ATOM 473 CG PHE A 31 4.097 2.400 10.656 1.00 0.68 C ATOM 474 CD1 PHE A 31 3.270 1.871 11.660 1.00 1.92 C ATOM 475 CD2 PHE A 31 3.800 2.126 9.308 1.00 1.73 C ATOM 476 CE1 PHE A 31 2.251 0.959 11.334 1.00 2.53 C ATOM 477 CE2 PHE A 31 2.774 1.221 8.983 1.00 2.21 C ATOM 478 CZ PHE A 31 1.988 0.649 9.993 1.00 2.22 C ATOM 0 H PHE A 31 4.966 3.979 13.263 1.00 0.86 H new ATOM 0 HA PHE A 31 6.834 4.454 11.009 1.00 0.75 H new ATOM 0 HB2 PHE A 31 6.166 2.518 10.213 1.00 0.70 H new ATOM 0 HB3 PHE A 31 5.803 2.177 11.893 1.00 0.70 H new ATOM 0 HD1 PHE A 31 3.418 2.166 12.688 1.00 1.92 H new ATOM 0 HD2 PHE A 31 4.360 2.611 8.523 1.00 1.73 H new ATOM 0 HE1 PHE A 31 1.670 0.497 12.118 1.00 2.53 H new ATOM 0 HE2 PHE A 31 2.591 0.965 7.950 1.00 2.21 H new ATOM 0 HZ PHE A 31 1.185 -0.027 9.739 1.00 2.22 H new ATOM 488 N GLN A 32 5.515 6.085 9.889 1.00 0.67 N ATOM 489 CA GLN A 32 4.774 6.993 9.041 1.00 0.65 C ATOM 490 C GLN A 32 4.378 6.231 7.776 1.00 0.53 C ATOM 491 O GLN A 32 4.823 5.104 7.551 1.00 0.67 O ATOM 492 CB GLN A 32 5.632 8.214 8.691 1.00 0.80 C ATOM 493 CG GLN A 32 6.339 8.842 9.895 1.00 1.23 C ATOM 494 CD GLN A 32 7.735 8.264 10.063 1.00 2.94 C ATOM 495 OE1 GLN A 32 8.641 8.580 9.295 1.00 4.30 O ATOM 496 NE2 GLN A 32 7.930 7.394 11.034 1.00 3.86 N ATOM 0 H GLN A 32 6.525 6.126 9.750 1.00 0.67 H new ATOM 0 HA GLN A 32 3.883 7.354 9.555 1.00 0.65 H new ATOM 0 HB2 GLN A 32 6.381 7.921 7.955 1.00 0.80 H new ATOM 0 HB3 GLN A 32 5.000 8.967 8.220 1.00 0.80 H new ATOM 0 HG2 GLN A 32 6.401 9.922 9.763 1.00 1.23 H new ATOM 0 HG3 GLN A 32 5.756 8.664 10.798 1.00 1.23 H new ATOM 0 HE21 GLN A 32 7.163 7.147 11.659 1.00 3.86 H new ATOM 0 HE22 GLN A 32 8.848 6.968 11.160 1.00 3.86 H new ATOM 505 N TYR A 33 3.595 6.867 6.918 1.00 0.56 N ATOM 506 CA TYR A 33 3.260 6.348 5.608 1.00 0.51 C ATOM 507 C TYR A 33 3.503 7.501 4.634 1.00 0.59 C ATOM 508 O TYR A 33 3.576 8.661 5.050 1.00 0.80 O ATOM 509 CB TYR A 33 1.789 5.855 5.667 1.00 0.63 C ATOM 510 CG TYR A 33 0.692 6.569 4.879 1.00 0.82 C ATOM 511 CD1 TYR A 33 0.475 7.955 4.991 1.00 1.81 C ATOM 512 CD2 TYR A 33 -0.266 5.793 4.198 1.00 2.21 C ATOM 513 CE1 TYR A 33 -0.549 8.568 4.244 1.00 1.88 C ATOM 514 CE2 TYR A 33 -1.343 6.391 3.530 1.00 2.57 C ATOM 515 CZ TYR A 33 -1.460 7.785 3.517 1.00 1.60 C ATOM 516 OH TYR A 33 -2.431 8.350 2.744 1.00 2.15 O ATOM 0 H TYR A 33 3.170 7.772 7.119 1.00 0.56 H new ATOM 0 HA TYR A 33 3.857 5.497 5.281 1.00 0.51 H new ATOM 0 HB2 TYR A 33 1.787 4.813 5.346 1.00 0.63 H new ATOM 0 HB3 TYR A 33 1.489 5.866 6.715 1.00 0.63 H new ATOM 0 HD1 TYR A 33 1.093 8.548 5.649 1.00 1.81 H new ATOM 0 HD2 TYR A 33 -0.169 4.717 4.190 1.00 2.21 H new ATOM 0 HE1 TYR A 33 -0.634 9.645 4.230 1.00 1.88 H new ATOM 0 HE2 TYR A 33 -2.078 5.779 3.028 1.00 2.57 H new ATOM 0 HH TYR A 33 -2.118 9.215 2.405 1.00 2.15 H new ATOM 526 N GLN A 34 3.623 7.228 3.341 1.00 0.66 N ATOM 527 CA GLN A 34 3.583 8.267 2.329 1.00 0.68 C ATOM 528 C GLN A 34 2.825 7.715 1.151 1.00 0.72 C ATOM 529 O GLN A 34 3.045 6.581 0.739 1.00 0.96 O ATOM 530 CB GLN A 34 4.987 8.695 1.927 1.00 0.76 C ATOM 531 CG GLN A 34 5.036 9.833 0.901 1.00 1.27 C ATOM 532 CD GLN A 34 6.355 10.579 1.047 1.00 1.99 C ATOM 533 OE1 GLN A 34 6.595 11.202 2.078 1.00 3.03 O ATOM 534 NE2 GLN A 34 7.261 10.492 0.086 1.00 2.88 N ATOM 0 H GLN A 34 3.750 6.286 2.970 1.00 0.66 H new ATOM 0 HA GLN A 34 3.087 9.157 2.717 1.00 0.68 H new ATOM 0 HB2 GLN A 34 5.528 9.005 2.821 1.00 0.76 H new ATOM 0 HB3 GLN A 34 5.513 7.832 1.519 1.00 0.76 H new ATOM 0 HG2 GLN A 34 4.940 9.433 -0.109 1.00 1.27 H new ATOM 0 HG3 GLN A 34 4.199 10.515 1.055 1.00 1.27 H new ATOM 0 HE21 GLN A 34 7.052 9.972 -0.766 1.00 2.88 H new ATOM 0 HE22 GLN A 34 8.168 10.945 0.198 1.00 2.88 H new ATOM 543 N TYR A 35 1.907 8.506 0.639 1.00 0.64 N ATOM 544 CA TYR A 35 1.110 8.137 -0.504 1.00 0.64 C ATOM 545 C TYR A 35 1.736 8.757 -1.749 1.00 0.72 C ATOM 546 O TYR A 35 2.377 9.803 -1.666 1.00 0.99 O ATOM 547 CB TYR A 35 -0.347 8.531 -0.242 1.00 0.68 C ATOM 548 CG TYR A 35 -1.345 8.042 -1.268 1.00 0.74 C ATOM 549 CD1 TYR A 35 -1.226 6.776 -1.851 1.00 2.11 C ATOM 550 CD2 TYR A 35 -2.310 8.936 -1.762 1.00 1.78 C ATOM 551 CE1 TYR A 35 -1.991 6.420 -2.965 1.00 2.33 C ATOM 552 CE2 TYR A 35 -3.066 8.590 -2.891 1.00 1.89 C ATOM 553 CZ TYR A 35 -2.832 7.372 -3.544 1.00 1.50 C ATOM 554 OH TYR A 35 -3.265 7.204 -4.821 1.00 2.30 O ATOM 0 H TYR A 35 1.693 9.432 1.010 1.00 0.64 H new ATOM 0 HA TYR A 35 1.096 7.061 -0.677 1.00 0.64 H new ATOM 0 HB2 TYR A 35 -0.639 8.148 0.736 1.00 0.68 H new ATOM 0 HB3 TYR A 35 -0.408 9.618 -0.190 1.00 0.68 H new ATOM 0 HD1 TYR A 35 -0.532 6.062 -1.433 1.00 2.11 H new ATOM 0 HD2 TYR A 35 -2.469 9.886 -1.274 1.00 1.78 H new ATOM 0 HE1 TYR A 35 -1.932 5.422 -3.373 1.00 2.33 H new ATOM 0 HE2 TYR A 35 -3.828 9.262 -3.257 1.00 1.89 H new ATOM 0 HH TYR A 35 -3.030 7.993 -5.353 1.00 2.30 H new ATOM 564 N VAL A 36 1.620 8.060 -2.872 1.00 0.66 N ATOM 565 CA VAL A 36 2.335 8.273 -4.112 1.00 0.79 C ATOM 566 C VAL A 36 1.282 8.057 -5.210 1.00 0.83 C ATOM 567 O VAL A 36 0.656 6.993 -5.282 1.00 0.88 O ATOM 568 CB VAL A 36 3.531 7.291 -4.136 1.00 0.76 C ATOM 569 CG1 VAL A 36 4.215 7.162 -5.490 1.00 1.03 C ATOM 570 CG2 VAL A 36 4.582 7.685 -3.088 1.00 0.82 C ATOM 0 H VAL A 36 0.974 7.274 -2.939 1.00 0.66 H new ATOM 0 HA VAL A 36 2.771 9.263 -4.248 1.00 0.79 H new ATOM 0 HB VAL A 36 3.096 6.319 -3.905 1.00 0.76 H new ATOM 0 HG11 VAL A 36 5.041 6.454 -5.415 1.00 1.03 H new ATOM 0 HG12 VAL A 36 3.497 6.804 -6.228 1.00 1.03 H new ATOM 0 HG13 VAL A 36 4.598 8.135 -5.798 1.00 1.03 H new ATOM 0 HG21 VAL A 36 5.413 6.981 -3.123 1.00 0.82 H new ATOM 0 HG22 VAL A 36 4.948 8.689 -3.300 1.00 0.82 H new ATOM 0 HG23 VAL A 36 4.132 7.665 -2.096 1.00 0.82 H new ATOM 580 N ASP A 37 0.983 9.103 -5.985 1.00 0.99 N ATOM 581 CA ASP A 37 0.021 9.045 -7.080 1.00 1.06 C ATOM 582 C ASP A 37 0.643 8.610 -8.383 1.00 0.98 C ATOM 583 O ASP A 37 1.129 9.426 -9.162 1.00 1.08 O ATOM 584 CB ASP A 37 -0.865 10.286 -7.276 1.00 1.23 C ATOM 585 CG ASP A 37 -1.859 10.558 -6.175 1.00 1.72 C ATOM 586 OD1 ASP A 37 -2.580 9.612 -5.799 1.00 2.63 O ATOM 587 OD2 ASP A 37 -2.145 11.747 -5.919 1.00 2.56 O ATOM 0 H ASP A 37 1.409 10.022 -5.866 1.00 0.99 H new ATOM 0 HA ASP A 37 -0.668 8.269 -6.745 1.00 1.06 H new ATOM 0 HB2 ASP A 37 -0.220 11.158 -7.382 1.00 1.23 H new ATOM 0 HB3 ASP A 37 -1.410 10.177 -8.214 1.00 1.23 H new ATOM 592 N ILE A 38 0.482 7.325 -8.671 1.00 0.98 N ATOM 593 CA ILE A 38 0.906 6.729 -9.915 1.00 0.95 C ATOM 594 C ILE A 38 0.401 7.528 -11.122 1.00 1.03 C ATOM 595 O ILE A 38 1.177 7.857 -12.021 1.00 0.99 O ATOM 596 CB ILE A 38 0.564 5.225 -9.910 1.00 1.13 C ATOM 597 CG1 ILE A 38 -0.935 4.925 -9.807 1.00 1.39 C ATOM 598 CG2 ILE A 38 1.299 4.542 -8.748 1.00 1.24 C ATOM 599 CD1 ILE A 38 -1.247 3.426 -9.852 1.00 2.10 C ATOM 0 H ILE A 38 0.045 6.663 -8.030 1.00 0.98 H new ATOM 0 HA ILE A 38 1.990 6.782 -10.015 1.00 0.95 H new ATOM 0 HB ILE A 38 0.890 4.833 -10.873 1.00 1.13 H new ATOM 0 HG12 ILE A 38 -1.321 5.344 -8.878 1.00 1.39 H new ATOM 0 HG13 ILE A 38 -1.457 5.424 -10.623 1.00 1.39 H new ATOM 0 HG21 ILE A 38 1.060 3.479 -8.741 1.00 1.24 H new ATOM 0 HG22 ILE A 38 2.374 4.671 -8.871 1.00 1.24 H new ATOM 0 HG23 ILE A 38 0.986 4.991 -7.805 1.00 1.24 H new ATOM 0 HD11 ILE A 38 -2.324 3.276 -9.775 1.00 2.10 H new ATOM 0 HD12 ILE A 38 -0.889 3.008 -10.793 1.00 2.10 H new ATOM 0 HD13 ILE A 38 -0.751 2.926 -9.020 1.00 2.10 H new ATOM 611 N ARG A 39 -0.880 7.923 -11.114 1.00 1.32 N ATOM 612 CA ARG A 39 -1.471 8.699 -12.205 1.00 1.53 C ATOM 613 C ARG A 39 -1.182 10.205 -12.112 1.00 1.53 C ATOM 614 O ARG A 39 -1.879 10.986 -12.760 1.00 2.07 O ATOM 615 CB ARG A 39 -2.984 8.431 -12.352 1.00 2.09 C ATOM 616 CG ARG A 39 -3.398 6.976 -12.090 1.00 3.39 C ATOM 617 CD ARG A 39 -4.256 6.819 -10.833 1.00 3.75 C ATOM 618 NE ARG A 39 -5.630 7.254 -11.134 1.00 3.91 N ATOM 619 CZ ARG A 39 -6.541 7.789 -10.312 1.00 4.59 C ATOM 620 NH1 ARG A 39 -6.187 8.214 -9.097 1.00 4.96 N ATOM 621 NH2 ARG A 39 -7.796 7.891 -10.745 1.00 5.56 N ATOM 0 H ARG A 39 -1.529 7.714 -10.355 1.00 1.32 H new ATOM 0 HA ARG A 39 -0.976 8.347 -13.110 1.00 1.53 H new ATOM 0 HB2 ARG A 39 -3.524 9.080 -11.662 1.00 2.09 H new ATOM 0 HB3 ARG A 39 -3.294 8.708 -13.360 1.00 2.09 H new ATOM 0 HG2 ARG A 39 -3.951 6.600 -12.951 1.00 3.39 H new ATOM 0 HG3 ARG A 39 -2.503 6.361 -11.993 1.00 3.39 H new ATOM 0 HD2 ARG A 39 -4.254 5.780 -10.503 1.00 3.75 H new ATOM 0 HD3 ARG A 39 -3.843 7.413 -10.018 1.00 3.75 H new ATOM 0 HE ARG A 39 -5.929 7.131 -12.101 1.00 3.91 H new ATOM 0 HH11 ARG A 39 -5.218 8.132 -8.790 1.00 4.96 H new ATOM 0 HH12 ARG A 39 -6.886 8.621 -8.475 1.00 4.96 H new ATOM 0 HH21 ARG A 39 -8.041 7.566 -11.680 1.00 5.56 H new ATOM 0 HH22 ARG A 39 -8.513 8.294 -10.141 1.00 5.56 H new ATOM 635 N ALA A 40 -0.203 10.629 -11.314 1.00 1.42 N ATOM 636 CA ALA A 40 0.313 11.993 -11.271 1.00 1.58 C ATOM 637 C ALA A 40 1.792 11.973 -11.644 1.00 1.40 C ATOM 638 O ALA A 40 2.240 12.761 -12.477 1.00 1.58 O ATOM 639 CB ALA A 40 0.128 12.593 -9.877 1.00 1.77 C ATOM 0 H ALA A 40 0.269 10.008 -10.656 1.00 1.42 H new ATOM 0 HA ALA A 40 -0.237 12.611 -11.980 1.00 1.58 H new ATOM 0 HB1 ALA A 40 0.519 13.610 -9.864 1.00 1.77 H new ATOM 0 HB2 ALA A 40 -0.932 12.608 -9.625 1.00 1.77 H new ATOM 0 HB3 ALA A 40 0.666 11.989 -9.146 1.00 1.77 H new ATOM 645 N GLU A 41 2.549 11.048 -11.056 1.00 1.18 N ATOM 646 CA GLU A 41 3.981 10.953 -11.284 1.00 1.36 C ATOM 647 C GLU A 41 4.194 10.383 -12.682 1.00 1.37 C ATOM 648 O GLU A 41 5.005 10.889 -13.451 1.00 1.85 O ATOM 649 CB GLU A 41 4.598 10.024 -10.230 1.00 1.36 C ATOM 650 CG GLU A 41 6.017 10.446 -9.838 1.00 1.97 C ATOM 651 CD GLU A 41 6.841 9.339 -9.196 1.00 2.30 C ATOM 652 OE1 GLU A 41 6.321 8.217 -9.028 1.00 3.03 O ATOM 653 OE2 GLU A 41 8.028 9.601 -8.903 1.00 3.44 O ATOM 0 H GLU A 41 2.184 10.348 -10.411 1.00 1.18 H new ATOM 0 HA GLU A 41 4.456 11.931 -11.206 1.00 1.36 H new ATOM 0 HB2 GLU A 41 3.966 10.016 -9.342 1.00 1.36 H new ATOM 0 HB3 GLU A 41 4.619 9.005 -10.616 1.00 1.36 H new ATOM 0 HG2 GLU A 41 6.537 10.802 -10.727 1.00 1.97 H new ATOM 0 HG3 GLU A 41 5.956 11.286 -9.147 1.00 1.97 H new ATOM 660 N GLY A 42 3.436 9.340 -13.018 1.00 1.07 N ATOM 661 CA GLY A 42 3.584 8.600 -14.253 1.00 1.25 C ATOM 662 C GLY A 42 4.186 7.238 -13.936 1.00 1.44 C ATOM 663 O GLY A 42 5.235 6.864 -14.460 1.00 2.12 O ATOM 0 H GLY A 42 2.689 8.985 -12.421 1.00 1.07 H new ATOM 0 HA2 GLY A 42 2.616 8.481 -14.741 1.00 1.25 H new ATOM 0 HA3 GLY A 42 4.225 9.145 -14.946 1.00 1.25 H new ATOM 667 N ILE A 43 3.511 6.504 -13.058 1.00 1.09 N ATOM 668 CA ILE A 43 3.636 5.065 -12.893 1.00 0.95 C ATOM 669 C ILE A 43 2.334 4.508 -13.468 1.00 0.95 C ATOM 670 O ILE A 43 1.315 5.206 -13.494 1.00 1.18 O ATOM 671 CB ILE A 43 3.803 4.731 -11.396 1.00 0.89 C ATOM 672 CG1 ILE A 43 5.191 5.131 -10.876 1.00 1.21 C ATOM 673 CG2 ILE A 43 3.482 3.275 -11.035 1.00 0.92 C ATOM 674 CD1 ILE A 43 5.365 4.799 -9.390 1.00 2.60 C ATOM 0 H ILE A 43 2.834 6.916 -12.416 1.00 1.09 H new ATOM 0 HA ILE A 43 4.504 4.637 -13.396 1.00 0.95 H new ATOM 0 HB ILE A 43 3.052 5.336 -10.888 1.00 0.89 H new ATOM 0 HG12 ILE A 43 5.957 4.615 -11.455 1.00 1.21 H new ATOM 0 HG13 ILE A 43 5.341 6.200 -11.029 1.00 1.21 H new ATOM 0 HG21 ILE A 43 3.625 3.126 -9.965 1.00 0.92 H new ATOM 0 HG22 ILE A 43 2.447 3.055 -11.297 1.00 0.92 H new ATOM 0 HG23 ILE A 43 4.146 2.609 -11.586 1.00 0.92 H new ATOM 0 HD11 ILE A 43 6.361 5.099 -9.064 1.00 2.60 H new ATOM 0 HD12 ILE A 43 4.616 5.335 -8.807 1.00 2.60 H new ATOM 0 HD13 ILE A 43 5.242 3.726 -9.240 1.00 2.60 H new ATOM 686 N THR A 44 2.348 3.271 -13.946 1.00 1.00 N ATOM 687 CA THR A 44 1.157 2.552 -14.342 1.00 1.18 C ATOM 688 C THR A 44 0.986 1.322 -13.458 1.00 1.09 C ATOM 689 O THR A 44 1.888 0.947 -12.710 1.00 0.91 O ATOM 690 CB THR A 44 1.292 2.196 -15.820 1.00 1.31 C ATOM 691 OG1 THR A 44 2.420 1.374 -16.058 1.00 1.19 O ATOM 692 CG2 THR A 44 1.424 3.491 -16.617 1.00 1.54 C ATOM 0 H THR A 44 3.206 2.734 -14.069 1.00 1.00 H new ATOM 0 HA THR A 44 0.262 3.160 -14.214 1.00 1.18 H new ATOM 0 HB THR A 44 0.408 1.639 -16.129 1.00 1.31 H new ATOM 0 HG1 THR A 44 2.476 1.164 -17.014 1.00 1.19 H new ATOM 0 HG21 THR A 44 1.522 3.257 -17.677 1.00 1.54 H new ATOM 0 HG22 THR A 44 0.538 4.106 -16.461 1.00 1.54 H new ATOM 0 HG23 THR A 44 2.307 4.036 -16.283 1.00 1.54 H new ATOM 700 N LYS A 45 -0.177 0.686 -13.540 1.00 1.27 N ATOM 701 CA LYS A 45 -0.414 -0.595 -12.922 1.00 1.19 C ATOM 702 C LYS A 45 0.683 -1.566 -13.380 1.00 1.04 C ATOM 703 O LYS A 45 1.301 -2.244 -12.560 1.00 0.95 O ATOM 704 CB LYS A 45 -1.823 -1.062 -13.325 1.00 1.37 C ATOM 705 CG LYS A 45 -2.473 -2.050 -12.360 1.00 1.36 C ATOM 706 CD LYS A 45 -1.572 -3.261 -12.099 1.00 2.71 C ATOM 707 CE LYS A 45 -0.829 -3.158 -10.761 1.00 4.68 C ATOM 708 NZ LYS A 45 -1.646 -3.756 -9.698 1.00 5.89 N ATOM 0 H LYS A 45 -0.983 1.056 -14.044 1.00 1.27 H new ATOM 0 HA LYS A 45 -0.373 -0.542 -11.834 1.00 1.19 H new ATOM 0 HB2 LYS A 45 -2.468 -0.188 -13.416 1.00 1.37 H new ATOM 0 HB3 LYS A 45 -1.769 -1.522 -14.312 1.00 1.37 H new ATOM 0 HG2 LYS A 45 -2.691 -1.548 -11.417 1.00 1.36 H new ATOM 0 HG3 LYS A 45 -3.425 -2.386 -12.770 1.00 1.36 H new ATOM 0 HD2 LYS A 45 -2.176 -4.168 -12.108 1.00 2.71 H new ATOM 0 HD3 LYS A 45 -0.847 -3.353 -12.908 1.00 2.71 H new ATOM 0 HE2 LYS A 45 0.132 -3.669 -10.826 1.00 4.68 H new ATOM 0 HE3 LYS A 45 -0.620 -2.114 -10.529 1.00 4.68 H new ATOM 0 HZ1 LYS A 45 -1.350 -3.375 -8.777 1.00 5.89 H new ATOM 0 HZ2 LYS A 45 -2.648 -3.529 -9.861 1.00 5.89 H new ATOM 0 HZ3 LYS A 45 -1.520 -4.788 -9.703 1.00 5.89 H new ATOM 722 N GLU A 46 0.896 -1.642 -14.694 1.00 1.11 N ATOM 723 CA GLU A 46 1.908 -2.494 -15.288 1.00 1.04 C ATOM 724 C GLU A 46 3.250 -2.233 -14.590 1.00 0.87 C ATOM 725 O GLU A 46 3.867 -3.169 -14.080 1.00 0.81 O ATOM 726 CB GLU A 46 1.906 -2.254 -16.809 1.00 1.23 C ATOM 727 CG GLU A 46 3.133 -2.831 -17.522 1.00 1.49 C ATOM 728 CD GLU A 46 2.827 -3.268 -18.936 1.00 1.62 C ATOM 729 OE1 GLU A 46 1.929 -4.119 -19.103 1.00 2.71 O ATOM 730 OE2 GLU A 46 3.509 -2.798 -19.873 1.00 2.19 O ATOM 0 H GLU A 46 0.361 -1.105 -15.377 1.00 1.11 H new ATOM 0 HA GLU A 46 1.705 -3.555 -15.145 1.00 1.04 H new ATOM 0 HB2 GLU A 46 1.006 -2.696 -17.237 1.00 1.23 H new ATOM 0 HB3 GLU A 46 1.856 -1.182 -16.999 1.00 1.23 H new ATOM 0 HG2 GLU A 46 3.925 -2.082 -17.540 1.00 1.49 H new ATOM 0 HG3 GLU A 46 3.512 -3.682 -16.956 1.00 1.49 H new ATOM 737 N ASP A 47 3.665 -0.961 -14.507 1.00 0.86 N ATOM 738 CA ASP A 47 4.945 -0.630 -13.885 1.00 0.73 C ATOM 739 C ASP A 47 4.986 -1.176 -12.465 1.00 0.61 C ATOM 740 O ASP A 47 5.915 -1.882 -12.085 1.00 0.58 O ATOM 741 CB ASP A 47 5.193 0.877 -13.817 1.00 0.82 C ATOM 742 CG ASP A 47 6.494 1.154 -13.089 1.00 0.85 C ATOM 743 OD1 ASP A 47 7.558 0.904 -13.701 1.00 1.98 O ATOM 744 OD2 ASP A 47 6.451 1.625 -11.938 1.00 2.09 O ATOM 0 H ASP A 47 3.140 -0.160 -14.858 1.00 0.86 H new ATOM 0 HA ASP A 47 5.719 -1.081 -14.506 1.00 0.73 H new ATOM 0 HB2 ASP A 47 5.234 1.293 -14.824 1.00 0.82 H new ATOM 0 HB3 ASP A 47 4.367 1.367 -13.302 1.00 0.82 H new ATOM 749 N LEU A 48 3.958 -0.840 -11.688 1.00 0.66 N ATOM 750 CA LEU A 48 3.777 -1.333 -10.339 1.00 0.67 C ATOM 751 C LEU A 48 4.039 -2.827 -10.222 1.00 0.57 C ATOM 752 O LEU A 48 4.785 -3.246 -9.340 1.00 0.60 O ATOM 753 CB LEU A 48 2.354 -1.019 -9.866 1.00 0.82 C ATOM 754 CG LEU A 48 2.325 0.181 -8.934 1.00 1.15 C ATOM 755 CD1 LEU A 48 0.854 0.533 -8.683 1.00 1.40 C ATOM 756 CD2 LEU A 48 3.049 -0.147 -7.620 1.00 1.42 C ATOM 0 H LEU A 48 3.219 -0.206 -11.991 1.00 0.66 H new ATOM 0 HA LEU A 48 4.508 -0.828 -9.707 1.00 0.67 H new ATOM 0 HB2 LEU A 48 1.718 -0.825 -10.729 1.00 0.82 H new ATOM 0 HB3 LEU A 48 1.940 -1.888 -9.354 1.00 0.82 H new ATOM 0 HG LEU A 48 2.840 1.031 -9.380 1.00 1.15 H new ATOM 0 HD11 LEU A 48 0.794 1.393 -8.016 1.00 1.40 H new ATOM 0 HD12 LEU A 48 0.371 0.774 -9.630 1.00 1.40 H new ATOM 0 HD13 LEU A 48 0.349 -0.318 -8.225 1.00 1.40 H new ATOM 0 HD21 LEU A 48 3.020 0.722 -6.962 1.00 1.42 H new ATOM 0 HD22 LEU A 48 2.555 -0.988 -7.133 1.00 1.42 H new ATOM 0 HD23 LEU A 48 4.086 -0.408 -7.831 1.00 1.42 H new ATOM 768 N GLN A 49 3.392 -3.638 -11.057 1.00 0.57 N ATOM 769 CA GLN A 49 3.580 -5.068 -11.043 1.00 0.53 C ATOM 770 C GLN A 49 5.071 -5.415 -11.208 1.00 0.52 C ATOM 771 O GLN A 49 5.604 -6.237 -10.462 1.00 0.54 O ATOM 772 CB GLN A 49 2.618 -5.689 -12.072 1.00 0.59 C ATOM 773 CG GLN A 49 3.335 -6.426 -13.213 1.00 0.67 C ATOM 774 CD GLN A 49 2.410 -7.131 -14.198 1.00 0.79 C ATOM 775 OE1 GLN A 49 2.856 -7.985 -14.957 1.00 1.19 O ATOM 776 NE2 GLN A 49 1.113 -6.857 -14.172 1.00 1.01 N ATOM 0 H GLN A 49 2.726 -3.312 -11.757 1.00 0.57 H new ATOM 0 HA GLN A 49 3.319 -5.512 -10.082 1.00 0.53 H new ATOM 0 HB2 GLN A 49 1.953 -6.385 -11.562 1.00 0.59 H new ATOM 0 HB3 GLN A 49 1.993 -4.902 -12.494 1.00 0.59 H new ATOM 0 HG2 GLN A 49 3.948 -5.710 -13.760 1.00 0.67 H new ATOM 0 HG3 GLN A 49 4.013 -7.162 -12.782 1.00 0.67 H new ATOM 0 HE21 GLN A 49 0.755 -6.144 -13.536 1.00 1.01 H new ATOM 0 HE22 GLN A 49 0.473 -7.359 -14.788 1.00 1.01 H new ATOM 785 N GLN A 50 5.770 -4.774 -12.149 1.00 0.53 N ATOM 786 CA GLN A 50 7.191 -5.039 -12.338 1.00 0.58 C ATOM 787 C GLN A 50 7.991 -4.609 -11.110 1.00 0.61 C ATOM 788 O GLN A 50 8.897 -5.324 -10.683 1.00 0.70 O ATOM 789 CB GLN A 50 7.728 -4.388 -13.619 1.00 0.69 C ATOM 790 CG GLN A 50 9.235 -4.659 -13.728 1.00 1.26 C ATOM 791 CD GLN A 50 9.810 -4.419 -15.114 1.00 2.04 C ATOM 792 OE1 GLN A 50 10.528 -5.264 -15.641 1.00 3.00 O ATOM 793 NE2 GLN A 50 9.577 -3.260 -15.706 1.00 3.09 N ATOM 0 H GLN A 50 5.378 -4.077 -12.782 1.00 0.53 H new ATOM 0 HA GLN A 50 7.313 -6.115 -12.458 1.00 0.58 H new ATOM 0 HB2 GLN A 50 7.210 -4.789 -14.490 1.00 0.69 H new ATOM 0 HB3 GLN A 50 7.539 -3.315 -13.603 1.00 0.69 H new ATOM 0 HG2 GLN A 50 9.760 -4.025 -13.014 1.00 1.26 H new ATOM 0 HG3 GLN A 50 9.429 -5.692 -13.440 1.00 1.26 H new ATOM 0 HE21 GLN A 50 8.978 -2.568 -15.255 1.00 3.09 H new ATOM 0 HE22 GLN A 50 9.996 -3.058 -16.614 1.00 3.09 H new ATOM 802 N LYS A 51 7.695 -3.440 -10.549 1.00 0.62 N ATOM 803 CA LYS A 51 8.377 -2.930 -9.370 1.00 0.74 C ATOM 804 C LYS A 51 8.243 -3.949 -8.240 1.00 0.80 C ATOM 805 O LYS A 51 9.224 -4.383 -7.639 1.00 1.00 O ATOM 806 CB LYS A 51 7.788 -1.573 -8.978 1.00 0.82 C ATOM 807 CG LYS A 51 8.862 -0.699 -8.316 1.00 1.27 C ATOM 808 CD LYS A 51 8.253 0.581 -7.735 1.00 1.51 C ATOM 809 CE LYS A 51 7.387 1.358 -8.739 1.00 2.13 C ATOM 810 NZ LYS A 51 8.124 1.778 -9.950 1.00 3.56 N ATOM 0 H LYS A 51 6.969 -2.818 -10.905 1.00 0.62 H new ATOM 0 HA LYS A 51 9.437 -2.783 -9.579 1.00 0.74 H new ATOM 0 HB2 LYS A 51 7.394 -1.071 -9.862 1.00 0.82 H new ATOM 0 HB3 LYS A 51 6.952 -1.716 -8.293 1.00 0.82 H new ATOM 0 HG2 LYS A 51 9.356 -1.262 -7.524 1.00 1.27 H new ATOM 0 HG3 LYS A 51 9.627 -0.441 -9.048 1.00 1.27 H new ATOM 0 HD2 LYS A 51 7.646 0.324 -6.867 1.00 1.51 H new ATOM 0 HD3 LYS A 51 9.056 1.228 -7.382 1.00 1.51 H new ATOM 0 HE2 LYS A 51 6.541 0.737 -9.035 1.00 2.13 H new ATOM 0 HE3 LYS A 51 6.978 2.241 -8.248 1.00 2.13 H new ATOM 0 HZ1 LYS A 51 8.073 2.812 -10.046 1.00 3.56 H new ATOM 0 HZ2 LYS A 51 9.119 1.487 -9.869 1.00 3.56 H new ATOM 0 HZ3 LYS A 51 7.699 1.331 -10.787 1.00 3.56 H new ATOM 824 N ALA A 52 7.001 -4.360 -7.993 1.00 0.75 N ATOM 825 CA ALA A 52 6.674 -5.425 -7.063 1.00 0.88 C ATOM 826 C ALA A 52 7.450 -6.692 -7.414 1.00 0.92 C ATOM 827 O ALA A 52 7.894 -7.416 -6.525 1.00 1.19 O ATOM 828 CB ALA A 52 5.166 -5.688 -7.084 1.00 0.85 C ATOM 0 H ALA A 52 6.183 -3.951 -8.445 1.00 0.75 H new ATOM 0 HA ALA A 52 6.960 -5.120 -6.056 1.00 0.88 H new ATOM 0 HB1 ALA A 52 4.926 -6.488 -6.384 1.00 0.85 H new ATOM 0 HB2 ALA A 52 4.635 -4.782 -6.794 1.00 0.85 H new ATOM 0 HB3 ALA A 52 4.862 -5.982 -8.089 1.00 0.85 H new ATOM 834 N GLY A 53 7.618 -6.943 -8.709 1.00 0.79 N ATOM 835 CA GLY A 53 8.181 -8.165 -9.248 1.00 0.96 C ATOM 836 C GLY A 53 7.162 -9.277 -9.085 1.00 1.02 C ATOM 837 O GLY A 53 7.529 -10.416 -8.794 1.00 1.29 O ATOM 0 H GLY A 53 7.355 -6.274 -9.433 1.00 0.79 H new ATOM 0 HA2 GLY A 53 8.434 -8.034 -10.300 1.00 0.96 H new ATOM 0 HA3 GLY A 53 9.105 -8.418 -8.728 1.00 0.96 H new ATOM 841 N LYS A 54 5.887 -8.934 -9.235 1.00 0.85 N ATOM 842 CA LYS A 54 4.753 -9.816 -9.069 1.00 0.87 C ATOM 843 C LYS A 54 3.709 -9.307 -10.055 1.00 0.77 C ATOM 844 O LYS A 54 3.360 -8.127 -9.990 1.00 0.62 O ATOM 845 CB LYS A 54 4.235 -9.708 -7.625 1.00 1.02 C ATOM 846 CG LYS A 54 2.979 -10.554 -7.371 1.00 1.81 C ATOM 847 CD LYS A 54 2.388 -10.226 -5.997 1.00 1.57 C ATOM 848 CE LYS A 54 1.099 -11.031 -5.783 1.00 2.61 C ATOM 849 NZ LYS A 54 0.409 -10.659 -4.537 1.00 3.14 N ATOM 0 H LYS A 54 5.610 -7.985 -9.488 1.00 0.85 H new ATOM 0 HA LYS A 54 4.998 -10.862 -9.252 1.00 0.87 H new ATOM 0 HB2 LYS A 54 5.022 -10.021 -6.939 1.00 1.02 H new ATOM 0 HB3 LYS A 54 4.014 -8.664 -7.402 1.00 1.02 H new ATOM 0 HG2 LYS A 54 2.239 -10.362 -8.148 1.00 1.81 H new ATOM 0 HG3 LYS A 54 3.229 -11.614 -7.424 1.00 1.81 H new ATOM 0 HD2 LYS A 54 3.109 -10.461 -5.215 1.00 1.57 H new ATOM 0 HD3 LYS A 54 2.178 -9.159 -5.926 1.00 1.57 H new ATOM 0 HE2 LYS A 54 0.429 -10.872 -6.628 1.00 2.61 H new ATOM 0 HE3 LYS A 54 1.337 -12.095 -5.761 1.00 2.61 H new ATOM 0 HZ1 LYS A 54 -0.455 -11.228 -4.435 1.00 3.14 H new ATOM 0 HZ2 LYS A 54 1.037 -10.835 -3.727 1.00 3.14 H new ATOM 0 HZ3 LYS A 54 0.157 -9.650 -4.567 1.00 3.14 H new ATOM 863 N PRO A 55 3.164 -10.148 -10.939 1.00 1.02 N ATOM 864 CA PRO A 55 2.192 -9.687 -11.898 1.00 1.06 C ATOM 865 C PRO A 55 0.821 -9.583 -11.233 1.00 1.00 C ATOM 866 O PRO A 55 -0.053 -10.425 -11.448 1.00 1.37 O ATOM 867 CB PRO A 55 2.278 -10.683 -13.045 1.00 1.62 C ATOM 868 CG PRO A 55 2.615 -11.997 -12.331 1.00 1.81 C ATOM 869 CD PRO A 55 3.524 -11.535 -11.186 1.00 1.45 C ATOM 0 HA PRO A 55 2.376 -8.684 -12.282 1.00 1.06 H new ATOM 0 HB2 PRO A 55 1.338 -10.750 -13.593 1.00 1.62 H new ATOM 0 HB3 PRO A 55 3.048 -10.405 -13.765 1.00 1.62 H new ATOM 0 HG2 PRO A 55 1.720 -12.498 -11.961 1.00 1.81 H new ATOM 0 HG3 PRO A 55 3.122 -12.699 -12.993 1.00 1.81 H new ATOM 0 HD2 PRO A 55 3.373 -12.144 -10.295 1.00 1.45 H new ATOM 0 HD3 PRO A 55 4.575 -11.625 -11.459 1.00 1.45 H new ATOM 877 N VAL A 56 0.644 -8.566 -10.388 1.00 0.82 N ATOM 878 CA VAL A 56 -0.610 -8.295 -9.698 1.00 0.99 C ATOM 879 C VAL A 56 -1.396 -7.215 -10.409 1.00 0.80 C ATOM 880 O VAL A 56 -0.882 -6.127 -10.663 1.00 1.12 O ATOM 881 CB VAL A 56 -0.419 -7.981 -8.201 1.00 1.40 C ATOM 882 CG1 VAL A 56 0.910 -7.299 -7.866 1.00 1.39 C ATOM 883 CG2 VAL A 56 -1.579 -7.195 -7.577 1.00 1.91 C ATOM 0 H VAL A 56 1.382 -7.899 -10.163 1.00 0.82 H new ATOM 0 HA VAL A 56 -1.195 -9.214 -9.733 1.00 0.99 H new ATOM 0 HB VAL A 56 -0.403 -8.972 -7.747 1.00 1.40 H new ATOM 0 HG11 VAL A 56 0.964 -7.114 -6.793 1.00 1.39 H new ATOM 0 HG12 VAL A 56 1.736 -7.945 -8.164 1.00 1.39 H new ATOM 0 HG13 VAL A 56 0.978 -6.352 -8.402 1.00 1.39 H new ATOM 0 HG21 VAL A 56 -1.370 -7.013 -6.523 1.00 1.91 H new ATOM 0 HG22 VAL A 56 -1.692 -6.242 -8.094 1.00 1.91 H new ATOM 0 HG23 VAL A 56 -2.500 -7.770 -7.670 1.00 1.91 H new ATOM 893 N GLU A 57 -2.686 -7.467 -10.596 1.00 0.90 N ATOM 894 CA GLU A 57 -3.587 -6.562 -11.290 1.00 0.89 C ATOM 895 C GLU A 57 -4.099 -5.495 -10.323 1.00 0.84 C ATOM 896 O GLU A 57 -4.184 -4.312 -10.660 1.00 1.56 O ATOM 897 CB GLU A 57 -4.748 -7.368 -11.866 1.00 1.30 C ATOM 898 CG GLU A 57 -5.634 -6.571 -12.825 1.00 2.21 C ATOM 899 CD GLU A 57 -5.088 -6.467 -14.235 1.00 2.18 C ATOM 900 OE1 GLU A 57 -3.878 -6.686 -14.442 1.00 2.78 O ATOM 901 OE2 GLU A 57 -5.920 -6.145 -15.112 1.00 3.17 O ATOM 0 H GLU A 57 -3.140 -8.318 -10.264 1.00 0.90 H new ATOM 0 HA GLU A 57 -3.060 -6.061 -12.102 1.00 0.89 H new ATOM 0 HB2 GLU A 57 -4.351 -8.237 -12.390 1.00 1.30 H new ATOM 0 HB3 GLU A 57 -5.361 -7.743 -11.046 1.00 1.30 H new ATOM 0 HG2 GLU A 57 -6.619 -7.036 -12.862 1.00 2.21 H new ATOM 0 HG3 GLU A 57 -5.770 -5.566 -12.425 1.00 2.21 H new ATOM 908 N THR A 58 -4.315 -5.832 -9.059 1.00 0.82 N ATOM 909 CA THR A 58 -5.204 -5.045 -8.224 1.00 0.81 C ATOM 910 C THR A 58 -4.481 -3.834 -7.625 1.00 0.85 C ATOM 911 O THR A 58 -3.248 -3.773 -7.617 1.00 1.03 O ATOM 912 CB THR A 58 -5.730 -5.981 -7.126 1.00 0.85 C ATOM 913 OG1 THR A 58 -4.695 -6.847 -6.697 1.00 1.09 O ATOM 914 CG2 THR A 58 -6.833 -6.869 -7.694 1.00 0.87 C ATOM 0 H THR A 58 -3.891 -6.636 -8.596 1.00 0.82 H new ATOM 0 HA THR A 58 -6.028 -4.643 -8.814 1.00 0.81 H new ATOM 0 HB THR A 58 -6.098 -5.368 -6.303 1.00 0.85 H new ATOM 0 HG1 THR A 58 -5.035 -7.441 -5.995 1.00 1.09 H new ATOM 0 HG21 THR A 58 -7.205 -7.532 -6.913 1.00 0.87 H new ATOM 0 HG22 THR A 58 -7.649 -6.246 -8.060 1.00 0.87 H new ATOM 0 HG23 THR A 58 -6.434 -7.464 -8.516 1.00 0.87 H new ATOM 922 N VAL A 59 -5.262 -2.836 -7.209 1.00 0.83 N ATOM 923 CA VAL A 59 -4.790 -1.664 -6.485 1.00 0.76 C ATOM 924 C VAL A 59 -5.483 -1.676 -5.112 1.00 0.71 C ATOM 925 O VAL A 59 -6.461 -2.414 -4.938 1.00 0.87 O ATOM 926 CB VAL A 59 -5.027 -0.372 -7.311 1.00 0.92 C ATOM 927 CG1 VAL A 59 -4.998 -0.631 -8.823 1.00 1.19 C ATOM 928 CG2 VAL A 59 -6.311 0.380 -6.930 1.00 1.30 C ATOM 0 H VAL A 59 -6.269 -2.824 -7.373 1.00 0.83 H new ATOM 0 HA VAL A 59 -3.712 -1.687 -6.326 1.00 0.76 H new ATOM 0 HB VAL A 59 -4.188 0.274 -7.052 1.00 0.92 H new ATOM 0 HG11 VAL A 59 -5.169 0.304 -9.356 1.00 1.19 H new ATOM 0 HG12 VAL A 59 -4.026 -1.036 -9.104 1.00 1.19 H new ATOM 0 HG13 VAL A 59 -5.778 -1.345 -9.085 1.00 1.19 H new ATOM 0 HG21 VAL A 59 -6.408 1.271 -7.550 1.00 1.30 H new ATOM 0 HG22 VAL A 59 -7.173 -0.268 -7.089 1.00 1.30 H new ATOM 0 HG23 VAL A 59 -6.264 0.671 -5.881 1.00 1.30 H new ATOM 938 N PRO A 60 -5.035 -0.873 -4.133 1.00 0.59 N ATOM 939 CA PRO A 60 -3.845 -0.040 -4.173 1.00 0.52 C ATOM 940 C PRO A 60 -2.617 -0.934 -4.089 1.00 0.44 C ATOM 941 O PRO A 60 -2.744 -2.155 -4.014 1.00 0.53 O ATOM 942 CB PRO A 60 -3.958 0.874 -2.956 1.00 0.58 C ATOM 943 CG PRO A 60 -4.723 0.027 -1.948 1.00 0.59 C ATOM 944 CD PRO A 60 -5.615 -0.862 -2.806 1.00 0.68 C ATOM 0 HA PRO A 60 -3.756 0.545 -5.089 1.00 0.52 H new ATOM 0 HB2 PRO A 60 -2.977 1.161 -2.577 1.00 0.58 H new ATOM 0 HB3 PRO A 60 -4.491 1.795 -3.193 1.00 0.58 H new ATOM 0 HG2 PRO A 60 -4.047 -0.565 -1.331 1.00 0.59 H new ATOM 0 HG3 PRO A 60 -5.311 0.647 -1.272 1.00 0.59 H new ATOM 0 HD2 PRO A 60 -5.665 -1.871 -2.397 1.00 0.68 H new ATOM 0 HD3 PRO A 60 -6.635 -0.478 -2.832 1.00 0.68 H new ATOM 952 N GLN A 61 -1.432 -0.336 -4.122 1.00 0.50 N ATOM 953 CA GLN A 61 -0.200 -1.070 -3.933 1.00 0.53 C ATOM 954 C GLN A 61 0.583 -0.439 -2.789 1.00 0.47 C ATOM 955 O GLN A 61 1.332 0.510 -2.992 1.00 0.66 O ATOM 956 CB GLN A 61 0.556 -1.122 -5.270 1.00 0.78 C ATOM 957 CG GLN A 61 0.205 -2.421 -6.014 1.00 0.92 C ATOM 958 CD GLN A 61 0.787 -3.621 -5.276 1.00 2.44 C ATOM 959 OE1 GLN A 61 1.489 -3.442 -4.288 1.00 3.93 O ATOM 960 NE2 GLN A 61 0.532 -4.845 -5.721 1.00 2.86 N ATOM 0 H GLN A 61 -1.305 0.664 -4.280 1.00 0.50 H new ATOM 0 HA GLN A 61 -0.380 -2.105 -3.642 1.00 0.53 H new ATOM 0 HB2 GLN A 61 0.293 -0.259 -5.881 1.00 0.78 H new ATOM 0 HB3 GLN A 61 1.630 -1.072 -5.093 1.00 0.78 H new ATOM 0 HG2 GLN A 61 -0.877 -2.523 -6.093 1.00 0.92 H new ATOM 0 HG3 GLN A 61 0.597 -2.384 -7.030 1.00 0.92 H new ATOM 0 HE21 GLN A 61 -0.055 -4.976 -6.545 1.00 2.86 H new ATOM 0 HE22 GLN A 61 0.923 -5.655 -5.239 1.00 2.86 H new ATOM 969 N ILE A 62 0.381 -0.937 -1.575 1.00 0.38 N ATOM 970 CA ILE A 62 1.144 -0.533 -0.413 1.00 0.37 C ATOM 971 C ILE A 62 2.438 -1.356 -0.402 1.00 0.38 C ATOM 972 O ILE A 62 2.417 -2.574 -0.593 1.00 0.46 O ATOM 973 CB ILE A 62 0.266 -0.674 0.846 1.00 0.43 C ATOM 974 CG1 ILE A 62 -0.732 0.509 0.947 1.00 0.46 C ATOM 975 CG2 ILE A 62 1.112 -0.764 2.113 1.00 0.53 C ATOM 976 CD1 ILE A 62 -2.135 -0.012 1.071 1.00 0.65 C ATOM 0 H ILE A 62 -0.328 -1.642 -1.373 1.00 0.38 H new ATOM 0 HA ILE A 62 1.437 0.517 -0.438 1.00 0.37 H new ATOM 0 HB ILE A 62 -0.296 -1.604 0.754 1.00 0.43 H new ATOM 0 HG12 ILE A 62 -0.488 1.129 1.810 1.00 0.46 H new ATOM 0 HG13 ILE A 62 -0.647 1.143 0.065 1.00 0.46 H new ATOM 0 HG21 ILE A 62 0.459 -0.863 2.980 1.00 0.53 H new ATOM 0 HG22 ILE A 62 1.768 -1.633 2.052 1.00 0.53 H new ATOM 0 HG23 ILE A 62 1.714 0.139 2.213 1.00 0.53 H new ATOM 0 HD11 ILE A 62 -2.829 0.825 1.141 1.00 0.65 H new ATOM 0 HD12 ILE A 62 -2.379 -0.613 0.195 1.00 0.65 H new ATOM 0 HD13 ILE A 62 -2.217 -0.627 1.967 1.00 0.65 H new ATOM 988 N PHE A 63 3.566 -0.667 -0.250 1.00 0.37 N ATOM 989 CA PHE A 63 4.895 -1.219 -0.037 1.00 0.39 C ATOM 990 C PHE A 63 5.325 -0.736 1.350 1.00 0.38 C ATOM 991 O PHE A 63 4.912 0.343 1.774 1.00 0.62 O ATOM 992 CB PHE A 63 5.885 -0.689 -1.092 1.00 0.46 C ATOM 993 CG PHE A 63 5.844 -1.298 -2.490 1.00 0.58 C ATOM 994 CD1 PHE A 63 4.628 -1.478 -3.179 1.00 1.78 C ATOM 995 CD2 PHE A 63 7.056 -1.560 -3.163 1.00 1.77 C ATOM 996 CE1 PHE A 63 4.623 -1.941 -4.506 1.00 1.79 C ATOM 997 CE2 PHE A 63 7.048 -1.976 -4.506 1.00 1.79 C ATOM 998 CZ PHE A 63 5.832 -2.171 -5.178 1.00 0.67 C ATOM 0 H PHE A 63 3.574 0.353 -0.274 1.00 0.37 H new ATOM 0 HA PHE A 63 4.885 -2.306 -0.116 1.00 0.39 H new ATOM 0 HB2 PHE A 63 5.722 0.384 -1.192 1.00 0.46 H new ATOM 0 HB3 PHE A 63 6.893 -0.824 -0.700 1.00 0.46 H new ATOM 0 HD1 PHE A 63 3.694 -1.259 -2.684 1.00 1.78 H new ATOM 0 HD2 PHE A 63 7.995 -1.440 -2.644 1.00 1.77 H new ATOM 0 HE1 PHE A 63 3.685 -2.120 -5.010 1.00 1.79 H new ATOM 0 HE2 PHE A 63 7.981 -2.146 -5.022 1.00 1.79 H new ATOM 0 HZ PHE A 63 5.827 -2.497 -6.208 1.00 0.67 H new ATOM 1008 N VAL A 64 6.150 -1.499 2.057 1.00 0.58 N ATOM 1009 CA VAL A 64 6.720 -1.127 3.346 1.00 0.68 C ATOM 1010 C VAL A 64 8.229 -1.108 3.165 1.00 0.76 C ATOM 1011 O VAL A 64 8.747 -2.050 2.570 1.00 0.87 O ATOM 1012 CB VAL A 64 6.266 -2.131 4.415 1.00 0.81 C ATOM 1013 CG1 VAL A 64 7.096 -2.003 5.695 1.00 1.05 C ATOM 1014 CG2 VAL A 64 4.792 -1.885 4.764 1.00 0.87 C ATOM 0 H VAL A 64 6.450 -2.421 1.740 1.00 0.58 H new ATOM 0 HA VAL A 64 6.385 -0.146 3.682 1.00 0.68 H new ATOM 0 HB VAL A 64 6.403 -3.132 4.006 1.00 0.81 H new ATOM 0 HG11 VAL A 64 6.747 -2.729 6.429 1.00 1.05 H new ATOM 0 HG12 VAL A 64 8.145 -2.192 5.469 1.00 1.05 H new ATOM 0 HG13 VAL A 64 6.988 -0.997 6.100 1.00 1.05 H new ATOM 0 HG21 VAL A 64 4.474 -2.600 5.523 1.00 0.87 H new ATOM 0 HG22 VAL A 64 4.673 -0.872 5.147 1.00 0.87 H new ATOM 0 HG23 VAL A 64 4.181 -2.009 3.870 1.00 0.87 H new ATOM 1024 N ASP A 65 8.921 -0.063 3.641 1.00 0.79 N ATOM 1025 CA ASP A 65 10.335 0.167 3.396 1.00 0.99 C ATOM 1026 C ASP A 65 10.582 0.256 1.891 1.00 1.29 C ATOM 1027 O ASP A 65 10.553 1.347 1.326 1.00 3.00 O ATOM 1028 CB ASP A 65 11.200 -0.896 4.093 1.00 1.33 C ATOM 1029 CG ASP A 65 11.725 -0.428 5.425 1.00 1.52 C ATOM 1030 OD1 ASP A 65 12.505 0.548 5.429 1.00 2.62 O ATOM 1031 OD2 ASP A 65 11.393 -1.060 6.448 1.00 2.17 O ATOM 0 H ASP A 65 8.493 0.659 4.221 1.00 0.79 H new ATOM 0 HA ASP A 65 10.634 1.120 3.833 1.00 0.99 H new ATOM 0 HB2 ASP A 65 10.612 -1.802 4.236 1.00 1.33 H new ATOM 0 HB3 ASP A 65 12.038 -1.159 3.447 1.00 1.33 H new ATOM 1036 N GLN A 66 10.762 -0.889 1.236 1.00 1.04 N ATOM 1037 CA GLN A 66 10.821 -1.031 -0.201 1.00 0.87 C ATOM 1038 C GLN A 66 10.328 -2.410 -0.662 1.00 0.79 C ATOM 1039 O GLN A 66 10.491 -2.775 -1.827 1.00 0.98 O ATOM 1040 CB GLN A 66 12.243 -0.704 -0.684 1.00 1.06 C ATOM 1041 CG GLN A 66 12.369 -0.576 -2.206 1.00 2.15 C ATOM 1042 CD GLN A 66 13.438 0.435 -2.614 1.00 2.58 C ATOM 1043 OE1 GLN A 66 13.133 1.413 -3.294 1.00 3.39 O ATOM 1044 NE2 GLN A 66 14.686 0.233 -2.214 1.00 3.00 N ATOM 0 H GLN A 66 10.875 -1.778 1.723 1.00 1.04 H new ATOM 0 HA GLN A 66 10.137 -0.318 -0.662 1.00 0.87 H new ATOM 0 HB2 GLN A 66 12.567 0.229 -0.223 1.00 1.06 H new ATOM 0 HB3 GLN A 66 12.922 -1.483 -0.338 1.00 1.06 H new ATOM 0 HG2 GLN A 66 12.611 -1.550 -2.632 1.00 2.15 H new ATOM 0 HG3 GLN A 66 11.408 -0.275 -2.624 1.00 2.15 H new ATOM 0 HE21 GLN A 66 14.915 -0.586 -1.650 1.00 3.00 H new ATOM 0 HE22 GLN A 66 15.417 0.896 -2.470 1.00 3.00 H new ATOM 1053 N GLN A 67 9.728 -3.211 0.217 1.00 0.68 N ATOM 1054 CA GLN A 67 9.146 -4.490 -0.127 1.00 0.65 C ATOM 1055 C GLN A 67 7.681 -4.233 -0.465 1.00 0.53 C ATOM 1056 O GLN A 67 6.962 -3.586 0.295 1.00 0.58 O ATOM 1057 CB GLN A 67 9.342 -5.478 1.033 1.00 0.75 C ATOM 1058 CG GLN A 67 8.315 -6.618 1.033 1.00 0.82 C ATOM 1059 CD GLN A 67 8.819 -7.867 1.742 1.00 1.16 C ATOM 1060 OE1 GLN A 67 9.798 -7.830 2.485 1.00 2.18 O ATOM 1061 NE2 GLN A 67 8.185 -9.004 1.497 1.00 1.84 N ATOM 0 H GLN A 67 9.635 -2.977 1.205 1.00 0.68 H new ATOM 0 HA GLN A 67 9.628 -4.948 -0.990 1.00 0.65 H new ATOM 0 HB2 GLN A 67 10.345 -5.901 0.977 1.00 0.75 H new ATOM 0 HB3 GLN A 67 9.276 -4.938 1.977 1.00 0.75 H new ATOM 0 HG2 GLN A 67 7.400 -6.276 1.516 1.00 0.82 H new ATOM 0 HG3 GLN A 67 8.058 -6.869 0.004 1.00 0.82 H new ATOM 0 HE21 GLN A 67 7.375 -9.013 0.877 1.00 1.84 H new ATOM 0 HE22 GLN A 67 8.507 -9.871 1.928 1.00 1.84 H new ATOM 1070 N HIS A 68 7.256 -4.757 -1.609 1.00 0.50 N ATOM 1071 CA HIS A 68 5.857 -4.881 -1.977 1.00 0.48 C ATOM 1072 C HIS A 68 5.122 -5.597 -0.850 1.00 0.48 C ATOM 1073 O HIS A 68 5.555 -6.659 -0.399 1.00 0.76 O ATOM 1074 CB HIS A 68 5.778 -5.652 -3.297 1.00 0.70 C ATOM 1075 CG HIS A 68 4.433 -6.258 -3.569 1.00 0.96 C ATOM 1076 ND1 HIS A 68 4.017 -7.509 -3.195 1.00 1.22 N ATOM 1077 CD2 HIS A 68 3.412 -5.674 -4.254 1.00 1.16 C ATOM 1078 CE1 HIS A 68 2.768 -7.677 -3.649 1.00 1.40 C ATOM 1079 NE2 HIS A 68 2.346 -6.587 -4.314 1.00 1.37 N ATOM 0 H HIS A 68 7.893 -5.115 -2.321 1.00 0.50 H new ATOM 0 HA HIS A 68 5.386 -3.908 -2.120 1.00 0.48 H new ATOM 0 HB2 HIS A 68 6.034 -4.979 -4.115 1.00 0.70 H new ATOM 0 HB3 HIS A 68 6.527 -6.444 -3.289 1.00 0.70 H new ATOM 0 HD1 HIS A 68 4.561 -8.190 -2.666 1.00 1.22 H new ATOM 0 HD2 HIS A 68 3.420 -4.681 -4.678 1.00 1.16 H new ATOM 0 HE1 HIS A 68 2.178 -8.569 -3.501 1.00 1.40 H new ATOM 1087 N ILE A 69 4.005 -5.031 -0.404 1.00 0.44 N ATOM 1088 CA ILE A 69 3.058 -5.754 0.414 1.00 0.55 C ATOM 1089 C ILE A 69 1.895 -6.152 -0.487 1.00 0.58 C ATOM 1090 O ILE A 69 1.693 -7.352 -0.695 1.00 0.72 O ATOM 1091 CB ILE A 69 2.641 -4.933 1.638 1.00 0.64 C ATOM 1092 CG1 ILE A 69 3.832 -4.481 2.500 1.00 0.70 C ATOM 1093 CG2 ILE A 69 1.681 -5.773 2.471 1.00 0.83 C ATOM 1094 CD1 ILE A 69 4.719 -5.627 2.990 1.00 0.80 C ATOM 0 H ILE A 69 3.739 -4.066 -0.601 1.00 0.44 H new ATOM 0 HA ILE A 69 3.501 -6.658 0.832 1.00 0.55 H new ATOM 0 HB ILE A 69 2.162 -4.020 1.284 1.00 0.64 H new ATOM 0 HG12 ILE A 69 4.441 -3.786 1.923 1.00 0.70 H new ATOM 0 HG13 ILE A 69 3.455 -3.933 3.363 1.00 0.70 H new ATOM 0 HG21 ILE A 69 1.371 -5.207 3.349 1.00 0.83 H new ATOM 0 HG22 ILE A 69 0.805 -6.025 1.873 1.00 0.83 H new ATOM 0 HG23 ILE A 69 2.180 -6.689 2.787 1.00 0.83 H new ATOM 0 HD11 ILE A 69 5.535 -5.224 3.590 1.00 0.80 H new ATOM 0 HD12 ILE A 69 4.126 -6.312 3.596 1.00 0.80 H new ATOM 0 HD13 ILE A 69 5.128 -6.162 2.133 1.00 0.80 H new ATOM 1106 N GLY A 70 1.182 -5.167 -1.043 1.00 0.55 N ATOM 1107 CA GLY A 70 0.025 -5.386 -1.905 1.00 0.62 C ATOM 1108 C GLY A 70 -1.185 -4.513 -1.541 1.00 0.54 C ATOM 1109 O GLY A 70 -1.019 -3.370 -1.113 1.00 0.91 O ATOM 0 H GLY A 70 1.399 -4.180 -0.902 1.00 0.55 H new ATOM 0 HA2 GLY A 70 0.309 -5.187 -2.938 1.00 0.62 H new ATOM 0 HA3 GLY A 70 -0.265 -6.435 -1.851 1.00 0.62 H new ATOM 1113 N GLY A 71 -2.400 -5.036 -1.746 1.00 0.50 N ATOM 1114 CA GLY A 71 -3.668 -4.351 -1.496 1.00 0.56 C ATOM 1115 C GLY A 71 -4.026 -4.354 -0.009 1.00 0.44 C ATOM 1116 O GLY A 71 -3.200 -4.725 0.818 1.00 0.45 O ATOM 0 H GLY A 71 -2.529 -5.983 -2.104 1.00 0.50 H new ATOM 0 HA2 GLY A 71 -3.604 -3.323 -1.853 1.00 0.56 H new ATOM 0 HA3 GLY A 71 -4.462 -4.836 -2.063 1.00 0.56 H new ATOM 1120 N TYR A 72 -5.254 -3.970 0.361 1.00 0.44 N ATOM 1121 CA TYR A 72 -5.684 -4.010 1.756 1.00 0.41 C ATOM 1122 C TYR A 72 -5.622 -5.443 2.261 1.00 0.42 C ATOM 1123 O TYR A 72 -5.209 -5.659 3.386 1.00 0.44 O ATOM 1124 CB TYR A 72 -7.111 -3.476 1.963 1.00 0.49 C ATOM 1125 CG TYR A 72 -7.702 -3.805 3.326 1.00 0.58 C ATOM 1126 CD1 TYR A 72 -7.351 -3.029 4.440 1.00 1.50 C ATOM 1127 CD2 TYR A 72 -8.473 -4.969 3.517 1.00 1.14 C ATOM 1128 CE1 TYR A 72 -7.855 -3.340 5.707 1.00 1.61 C ATOM 1129 CE2 TYR A 72 -8.977 -5.280 4.791 1.00 1.21 C ATOM 1130 CZ TYR A 72 -8.636 -4.483 5.891 1.00 0.97 C ATOM 1131 OH TYR A 72 -9.043 -4.822 7.143 1.00 1.29 O ATOM 0 H TYR A 72 -5.963 -3.629 -0.288 1.00 0.44 H new ATOM 0 HA TYR A 72 -5.008 -3.362 2.314 1.00 0.41 H new ATOM 0 HB2 TYR A 72 -7.106 -2.394 1.832 1.00 0.49 H new ATOM 0 HB3 TYR A 72 -7.758 -3.888 1.189 1.00 0.49 H new ATOM 0 HD1 TYR A 72 -6.687 -2.186 4.319 1.00 1.50 H new ATOM 0 HD2 TYR A 72 -8.677 -5.623 2.682 1.00 1.14 H new ATOM 0 HE1 TYR A 72 -7.640 -2.694 6.546 1.00 1.61 H new ATOM 0 HE2 TYR A 72 -9.627 -6.133 4.922 1.00 1.21 H new ATOM 0 HH TYR A 72 -9.579 -5.641 7.102 1.00 1.29 H new ATOM 1141 N THR A 73 -6.064 -6.415 1.474 1.00 0.52 N ATOM 1142 CA THR A 73 -5.952 -7.825 1.809 1.00 0.71 C ATOM 1143 C THR A 73 -4.521 -8.168 2.222 1.00 0.59 C ATOM 1144 O THR A 73 -4.252 -8.624 3.331 1.00 0.58 O ATOM 1145 CB THR A 73 -6.337 -8.617 0.550 1.00 1.21 C ATOM 1146 OG1 THR A 73 -5.958 -7.896 -0.617 1.00 2.34 O ATOM 1147 CG2 THR A 73 -7.842 -8.829 0.472 1.00 1.39 C ATOM 0 H THR A 73 -6.515 -6.243 0.576 1.00 0.52 H new ATOM 0 HA THR A 73 -6.605 -8.072 2.646 1.00 0.71 H new ATOM 0 HB THR A 73 -5.824 -9.577 0.606 1.00 1.21 H new ATOM 0 HG1 THR A 73 -5.950 -8.501 -1.388 1.00 2.34 H new ATOM 0 HG21 THR A 73 -8.084 -9.392 -0.429 1.00 1.39 H new ATOM 0 HG22 THR A 73 -8.177 -9.385 1.348 1.00 1.39 H new ATOM 0 HG23 THR A 73 -8.345 -7.862 0.441 1.00 1.39 H new ATOM 1155 N ASP A 74 -3.606 -7.941 1.290 1.00 0.60 N ATOM 1156 CA ASP A 74 -2.205 -8.293 1.421 1.00 0.60 C ATOM 1157 C ASP A 74 -1.601 -7.566 2.628 1.00 0.55 C ATOM 1158 O ASP A 74 -0.783 -8.092 3.376 1.00 0.60 O ATOM 1159 CB ASP A 74 -1.495 -7.883 0.128 1.00 0.66 C ATOM 1160 CG ASP A 74 -2.080 -8.496 -1.133 1.00 0.89 C ATOM 1161 OD1 ASP A 74 -2.398 -9.705 -1.132 1.00 2.01 O ATOM 1162 OD2 ASP A 74 -2.238 -7.763 -2.128 1.00 1.83 O ATOM 0 H ASP A 74 -3.827 -7.495 0.400 1.00 0.60 H new ATOM 0 HA ASP A 74 -2.087 -9.365 1.582 1.00 0.60 H new ATOM 0 HB2 ASP A 74 -1.529 -6.797 0.038 1.00 0.66 H new ATOM 0 HB3 ASP A 74 -0.444 -8.165 0.200 1.00 0.66 H new ATOM 1167 N PHE A 75 -2.007 -6.315 2.793 1.00 0.48 N ATOM 1168 CA PHE A 75 -1.528 -5.405 3.815 1.00 0.43 C ATOM 1169 C PHE A 75 -2.065 -5.797 5.188 1.00 0.45 C ATOM 1170 O PHE A 75 -1.344 -5.790 6.181 1.00 0.52 O ATOM 1171 CB PHE A 75 -1.972 -4.009 3.388 1.00 0.44 C ATOM 1172 CG PHE A 75 -1.685 -2.853 4.306 1.00 0.50 C ATOM 1173 CD1 PHE A 75 -0.482 -2.773 5.035 1.00 1.54 C ATOM 1174 CD2 PHE A 75 -2.527 -1.735 4.213 1.00 1.94 C ATOM 1175 CE1 PHE A 75 -0.165 -1.589 5.720 1.00 1.50 C ATOM 1176 CE2 PHE A 75 -2.137 -0.519 4.776 1.00 2.08 C ATOM 1177 CZ PHE A 75 -0.994 -0.464 5.580 1.00 0.79 C ATOM 0 H PHE A 75 -2.711 -5.891 2.189 1.00 0.48 H new ATOM 0 HA PHE A 75 -0.443 -5.439 3.909 1.00 0.43 H new ATOM 0 HB2 PHE A 75 -1.506 -3.793 2.427 1.00 0.44 H new ATOM 0 HB3 PHE A 75 -3.049 -4.040 3.221 1.00 0.44 H new ATOM 0 HD1 PHE A 75 0.192 -3.617 5.067 1.00 1.54 H new ATOM 0 HD2 PHE A 75 -3.477 -1.815 3.706 1.00 1.94 H new ATOM 0 HE1 PHE A 75 0.711 -1.544 6.350 1.00 1.50 H new ATOM 0 HE2 PHE A 75 -2.715 0.375 4.592 1.00 2.08 H new ATOM 0 HZ PHE A 75 -0.747 0.451 6.097 1.00 0.79 H new ATOM 1187 N ALA A 76 -3.336 -6.171 5.238 1.00 0.50 N ATOM 1188 CA ALA A 76 -3.974 -6.741 6.404 1.00 0.58 C ATOM 1189 C ALA A 76 -3.191 -7.990 6.799 1.00 0.63 C ATOM 1190 O ALA A 76 -2.872 -8.169 7.971 1.00 0.71 O ATOM 1191 CB ALA A 76 -5.448 -7.027 6.093 1.00 0.72 C ATOM 0 H ALA A 76 -3.966 -6.081 4.441 1.00 0.50 H new ATOM 0 HA ALA A 76 -3.966 -6.053 7.249 1.00 0.58 H new ATOM 0 HB1 ALA A 76 -5.929 -7.457 6.972 1.00 0.72 H new ATOM 0 HB2 ALA A 76 -5.950 -6.098 5.823 1.00 0.72 H new ATOM 0 HB3 ALA A 76 -5.515 -7.730 5.263 1.00 0.72 H new ATOM 1197 N ALA A 77 -2.820 -8.820 5.824 1.00 0.65 N ATOM 1198 CA ALA A 77 -1.965 -9.960 6.093 1.00 0.69 C ATOM 1199 C ALA A 77 -0.629 -9.520 6.696 1.00 0.64 C ATOM 1200 O ALA A 77 -0.281 -10.012 7.759 1.00 0.71 O ATOM 1201 CB ALA A 77 -1.810 -10.850 4.861 1.00 0.75 C ATOM 0 H ALA A 77 -3.100 -8.719 4.848 1.00 0.65 H new ATOM 0 HA ALA A 77 -2.450 -10.579 6.847 1.00 0.69 H new ATOM 0 HB1 ALA A 77 -1.163 -11.694 5.101 1.00 0.75 H new ATOM 0 HB2 ALA A 77 -2.788 -11.219 4.553 1.00 0.75 H new ATOM 0 HB3 ALA A 77 -1.368 -10.273 4.049 1.00 0.75 H new ATOM 1207 N TRP A 78 0.096 -8.581 6.077 1.00 0.58 N ATOM 1208 CA TRP A 78 1.346 -8.044 6.628 1.00 0.62 C ATOM 1209 C TRP A 78 1.182 -7.625 8.093 1.00 0.54 C ATOM 1210 O TRP A 78 1.991 -7.987 8.954 1.00 0.61 O ATOM 1211 CB TRP A 78 1.848 -6.873 5.779 1.00 0.68 C ATOM 1212 CG TRP A 78 3.037 -6.130 6.319 1.00 0.92 C ATOM 1213 CD1 TRP A 78 4.335 -6.469 6.152 1.00 1.21 C ATOM 1214 CD2 TRP A 78 3.051 -4.938 7.160 1.00 1.09 C ATOM 1215 NE1 TRP A 78 5.143 -5.574 6.822 1.00 1.46 N ATOM 1216 CE2 TRP A 78 4.402 -4.622 7.488 1.00 1.43 C ATOM 1217 CE3 TRP A 78 2.053 -4.093 7.688 1.00 1.13 C ATOM 1218 CZ2 TRP A 78 4.741 -3.538 8.309 1.00 1.74 C ATOM 1219 CZ3 TRP A 78 2.380 -3.001 8.510 1.00 1.51 C ATOM 1220 CH2 TRP A 78 3.720 -2.721 8.824 1.00 1.79 C ATOM 0 H TRP A 78 -0.167 -8.172 5.180 1.00 0.58 H new ATOM 0 HA TRP A 78 2.091 -8.839 6.597 1.00 0.62 H new ATOM 0 HB2 TRP A 78 2.100 -7.250 4.788 1.00 0.68 H new ATOM 0 HB3 TRP A 78 1.029 -6.165 5.652 1.00 0.68 H new ATOM 0 HD1 TRP A 78 4.687 -7.314 5.579 1.00 1.21 H new ATOM 0 HE1 TRP A 78 6.162 -5.612 6.824 1.00 1.46 H new ATOM 0 HE3 TRP A 78 1.017 -4.289 7.456 1.00 1.13 H new ATOM 0 HZ2 TRP A 78 5.775 -3.333 8.543 1.00 1.74 H new ATOM 0 HZ3 TRP A 78 1.595 -2.372 8.903 1.00 1.51 H new ATOM 0 HH2 TRP A 78 3.965 -1.882 9.458 1.00 1.79 H new ATOM 1231 N VAL A 79 0.143 -6.839 8.380 1.00 0.52 N ATOM 1232 CA VAL A 79 -0.203 -6.462 9.742 1.00 0.63 C ATOM 1233 C VAL A 79 -0.303 -7.730 10.594 1.00 0.65 C ATOM 1234 O VAL A 79 0.317 -7.811 11.655 1.00 0.74 O ATOM 1235 CB VAL A 79 -1.501 -5.628 9.769 1.00 0.74 C ATOM 1236 CG1 VAL A 79 -2.102 -5.545 11.177 1.00 1.06 C ATOM 1237 CG2 VAL A 79 -1.257 -4.201 9.266 1.00 0.84 C ATOM 0 H VAL A 79 -0.479 -6.449 7.672 1.00 0.52 H new ATOM 0 HA VAL A 79 0.575 -5.826 10.163 1.00 0.63 H new ATOM 0 HB VAL A 79 -2.202 -6.140 9.110 1.00 0.74 H new ATOM 0 HG11 VAL A 79 -3.014 -4.949 11.149 1.00 1.06 H new ATOM 0 HG12 VAL A 79 -2.335 -6.549 11.533 1.00 1.06 H new ATOM 0 HG13 VAL A 79 -1.384 -5.079 11.852 1.00 1.06 H new ATOM 0 HG21 VAL A 79 -2.191 -3.639 9.297 1.00 0.84 H new ATOM 0 HG22 VAL A 79 -0.518 -3.713 9.901 1.00 0.84 H new ATOM 0 HG23 VAL A 79 -0.888 -4.235 8.241 1.00 0.84 H new ATOM 1247 N LYS A 80 -1.067 -8.717 10.131 1.00 0.74 N ATOM 1248 CA LYS A 80 -1.280 -9.991 10.801 1.00 1.03 C ATOM 1249 C LYS A 80 -0.165 -11.004 10.485 1.00 1.27 C ATOM 1250 O LYS A 80 -0.444 -12.197 10.334 1.00 2.39 O ATOM 1251 CB LYS A 80 -2.630 -10.569 10.354 1.00 1.37 C ATOM 1252 CG LYS A 80 -3.843 -9.652 10.546 1.00 1.77 C ATOM 1253 CD LYS A 80 -4.983 -10.222 9.690 1.00 2.61 C ATOM 1254 CE LYS A 80 -6.175 -9.268 9.585 1.00 3.55 C ATOM 1255 NZ LYS A 80 -6.965 -9.181 10.826 1.00 4.16 N ATOM 0 H LYS A 80 -1.571 -8.646 9.247 1.00 0.74 H new ATOM 0 HA LYS A 80 -1.270 -9.812 11.876 1.00 1.03 H new ATOM 0 HB2 LYS A 80 -2.560 -10.832 9.298 1.00 1.37 H new ATOM 0 HB3 LYS A 80 -2.807 -11.495 10.902 1.00 1.37 H new ATOM 0 HG2 LYS A 80 -4.133 -9.612 11.596 1.00 1.77 H new ATOM 0 HG3 LYS A 80 -3.606 -8.632 10.242 1.00 1.77 H new ATOM 0 HD2 LYS A 80 -4.608 -10.440 8.690 1.00 2.61 H new ATOM 0 HD3 LYS A 80 -5.316 -11.167 10.118 1.00 2.61 H new ATOM 0 HE2 LYS A 80 -5.813 -8.274 9.323 1.00 3.55 H new ATOM 0 HE3 LYS A 80 -6.823 -9.596 8.772 1.00 3.55 H new ATOM 0 HZ1 LYS A 80 -7.756 -8.520 10.688 1.00 4.16 H new ATOM 0 HZ2 LYS A 80 -7.338 -10.122 11.067 1.00 4.16 H new ATOM 0 HZ3 LYS A 80 -6.359 -8.840 11.600 1.00 4.16 H new ATOM 1269 N GLU A 81 1.076 -10.546 10.364 1.00 0.74 N ATOM 1270 CA GLU A 81 2.254 -11.389 10.515 1.00 0.78 C ATOM 1271 C GLU A 81 3.355 -10.603 11.238 1.00 0.76 C ATOM 1272 O GLU A 81 4.240 -11.202 11.848 1.00 1.05 O ATOM 1273 CB GLU A 81 2.707 -12.026 9.190 1.00 0.96 C ATOM 1274 CG GLU A 81 2.996 -11.000 8.094 1.00 2.14 C ATOM 1275 CD GLU A 81 3.939 -11.514 7.037 1.00 2.75 C ATOM 1276 OE1 GLU A 81 5.117 -11.755 7.374 1.00 3.87 O ATOM 1277 OE2 GLU A 81 3.514 -11.640 5.870 1.00 3.16 O ATOM 0 H GLU A 81 1.293 -9.571 10.157 1.00 0.74 H new ATOM 0 HA GLU A 81 1.997 -12.245 11.139 1.00 0.78 H new ATOM 0 HB2 GLU A 81 3.604 -12.620 9.368 1.00 0.96 H new ATOM 0 HB3 GLU A 81 1.935 -12.712 8.842 1.00 0.96 H new ATOM 0 HG2 GLU A 81 2.058 -10.706 7.623 1.00 2.14 H new ATOM 0 HG3 GLU A 81 3.420 -10.104 8.546 1.00 2.14 H new ATOM 1284 N ASN A 82 3.353 -9.268 11.150 1.00 0.76 N ATOM 1285 CA ASN A 82 4.329 -8.402 11.808 1.00 1.02 C ATOM 1286 C ASN A 82 3.792 -7.933 13.154 1.00 1.18 C ATOM 1287 O ASN A 82 4.403 -8.163 14.201 1.00 1.54 O ATOM 1288 CB ASN A 82 4.644 -7.174 10.941 1.00 1.31 C ATOM 1289 CG ASN A 82 5.512 -7.537 9.748 1.00 1.45 C ATOM 1290 OD1 ASN A 82 6.727 -7.387 9.777 1.00 2.07 O ATOM 1291 ND2 ASN A 82 4.902 -8.042 8.687 1.00 1.35 N ATOM 0 H ASN A 82 2.659 -8.753 10.609 1.00 0.76 H new ATOM 0 HA ASN A 82 5.242 -8.979 11.955 1.00 1.02 H new ATOM 0 HB2 ASN A 82 3.713 -6.727 10.591 1.00 1.31 H new ATOM 0 HB3 ASN A 82 5.152 -6.422 11.545 1.00 1.31 H new ATOM 0 HD21 ASN A 82 5.446 -8.316 7.869 1.00 1.35 H new ATOM 0 HD22 ASN A 82 3.888 -8.157 8.688 1.00 1.35 H new ATOM 1298 N LEU A 83 2.663 -7.230 13.132 1.00 1.09 N ATOM 1299 CA LEU A 83 2.174 -6.506 14.294 1.00 1.30 C ATOM 1300 C LEU A 83 1.346 -7.450 15.154 1.00 1.33 C ATOM 1301 O LEU A 83 1.569 -7.566 16.360 1.00 1.62 O ATOM 1302 CB LEU A 83 1.362 -5.276 13.864 1.00 1.36 C ATOM 1303 CG LEU A 83 2.109 -4.350 12.886 1.00 1.14 C ATOM 1304 CD1 LEU A 83 1.250 -3.112 12.605 1.00 1.54 C ATOM 1305 CD2 LEU A 83 3.470 -3.900 13.429 1.00 1.43 C ATOM 0 H LEU A 83 2.065 -7.148 12.309 1.00 1.09 H new ATOM 0 HA LEU A 83 3.017 -6.143 14.882 1.00 1.30 H new ATOM 0 HB2 LEU A 83 0.435 -5.609 13.398 1.00 1.36 H new ATOM 0 HB3 LEU A 83 1.086 -4.706 14.751 1.00 1.36 H new ATOM 0 HG LEU A 83 2.288 -4.917 11.972 1.00 1.14 H new ATOM 0 HD11 LEU A 83 1.776 -2.454 11.913 1.00 1.54 H new ATOM 0 HD12 LEU A 83 0.302 -3.420 12.164 1.00 1.54 H new ATOM 0 HD13 LEU A 83 1.061 -2.581 13.538 1.00 1.54 H new ATOM 0 HD21 LEU A 83 3.955 -3.249 12.701 1.00 1.43 H new ATOM 0 HD22 LEU A 83 3.327 -3.357 14.363 1.00 1.43 H new ATOM 0 HD23 LEU A 83 4.097 -4.773 13.609 1.00 1.43 H new ATOM 1317 N ASP A 84 0.409 -8.143 14.507 1.00 1.25 N ATOM 1318 CA ASP A 84 -0.570 -9.028 15.088 1.00 1.53 C ATOM 1319 C ASP A 84 -1.165 -8.485 16.379 1.00 2.64 C ATOM 1320 O ASP A 84 -1.167 -9.183 17.393 1.00 3.10 O ATOM 1321 CB ASP A 84 -0.001 -10.437 15.227 1.00 2.25 C ATOM 1322 CG ASP A 84 -0.099 -11.200 13.940 1.00 3.84 C ATOM 1323 OD1 ASP A 84 -1.180 -11.783 13.698 1.00 4.42 O ATOM 1324 OD2 ASP A 84 0.910 -11.238 13.219 1.00 5.27 O ATOM 0 H ASP A 84 0.318 -8.089 13.493 1.00 1.25 H new ATOM 0 HA ASP A 84 -1.415 -9.088 14.402 1.00 1.53 H new ATOM 0 HB2 ASP A 84 1.042 -10.380 15.539 1.00 2.25 H new ATOM 0 HB3 ASP A 84 -0.539 -10.972 16.010 1.00 2.25 H new ATOM 1329 N ALA A 85 -1.748 -7.292 16.282 1.00 4.18 N ATOM 1330 CA ALA A 85 -2.452 -6.534 17.307 1.00 6.18 C ATOM 1331 C ALA A 85 -1.536 -5.395 17.717 1.00 7.06 C ATOM 1332 O ALA A 85 -1.441 -5.104 18.902 1.00 8.03 O ATOM 1333 CB ALA A 85 -2.908 -7.370 18.508 1.00 7.06 C ATOM 1334 OXT ALA A 85 -0.743 -4.964 16.886 1.00 7.33 O ATOM 0 H ALA A 85 -1.736 -6.785 15.397 1.00 4.18 H new ATOM 0 HA ALA A 85 -3.388 -6.160 16.892 1.00 6.18 H new ATOM 0 HB1 ALA A 85 -3.423 -6.729 19.223 1.00 7.06 H new ATOM 0 HB2 ALA A 85 -3.586 -8.154 18.169 1.00 7.06 H new ATOM 0 HB3 ALA A 85 -2.040 -7.823 18.987 1.00 7.06 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -7.465 -6.826 -2.626 1.00 2.54 N HETATM 1342 CA1 GSH A 86 -8.191 -5.586 -2.781 1.00 1.24 C HETATM 1343 C1 GSH A 86 -8.425 -5.230 -1.336 1.00 1.75 C HETATM 1344 O11 GSH A 86 -9.432 -5.688 -0.813 1.00 2.64 O HETATM 1345 O12 GSH A 86 -7.383 -5.192 -0.700 1.00 2.67 O HETATM 1346 CB1 GSH A 86 -9.470 -5.802 -3.597 1.00 1.73 C HETATM 1347 CG1 GSH A 86 -9.136 -6.431 -4.958 1.00 1.95 C HETATM 1348 CD1 GSH A 86 -9.963 -5.802 -6.057 1.00 1.61 C HETATM 1349 OE1 GSH A 86 -10.905 -6.400 -6.572 1.00 2.02 O HETATM 1350 N2 GSH A 86 -9.601 -4.567 -6.383 1.00 1.22 N HETATM 1351 CA2 GSH A 86 -10.226 -3.756 -7.407 1.00 1.16 C HETATM 1352 C2 GSH A 86 -9.151 -3.429 -8.427 1.00 1.08 C HETATM 1353 O2 GSH A 86 -8.030 -3.072 -8.054 1.00 1.11 O HETATM 1354 CB2 GSH A 86 -10.899 -2.536 -6.774 1.00 1.41 C HETATM 1355 SG2 GSH A 86 -12.301 -3.008 -5.729 1.00 1.76 S HETATM 1356 N3 GSH A 86 -9.460 -3.671 -9.695 1.00 1.41 N HETATM 1357 CA3 GSH A 86 -8.520 -3.723 -10.794 1.00 1.58 C HETATM 1358 C3 GSH A 86 -9.253 -4.425 -11.929 1.00 2.42 C HETATM 1359 O31 GSH A 86 -8.729 -5.368 -12.509 1.00 3.57 O HETATM 1360 O32 GSH A 86 -10.465 -4.258 -12.019 1.00 2.86 O HETATM 0 HN12 GSH A 86 -7.150 -7.339 -3.449 1.00 2.54 H new HETATM 0 HN11 GSH A 86 -7.268 -7.188 -1.693 1.00 2.54 H new HETATM 0 HG13 GSH A 86 -8.076 -6.300 -5.174 1.00 1.95 H new HETATM 0 HG12 GSH A 86 -9.324 -7.504 -4.924 1.00 1.95 H new HETATM 0 HB23 GSH A 86 -10.170 -1.987 -6.178 1.00 1.41 H new HETATM 0 HB22 GSH A 86 -11.241 -1.862 -7.559 1.00 1.41 H new HETATM 0 HB13 GSH A 86 -10.154 -6.449 -3.048 1.00 1.73 H new HETATM 0 HB12 GSH A 86 -9.980 -4.850 -3.744 1.00 1.73 H new HETATM 0 HA32 GSH A 86 -8.207 -2.722 -11.090 1.00 1.58 H new HETATM 0 HA31 GSH A 86 -7.619 -4.268 -10.513 1.00 1.58 H new HETATM 0 HN3 GSH A 86 -10.443 -3.834 -9.913 1.00 1.41 H new HETATM 0 HN2 GSH A 86 -8.820 -4.157 -5.871 1.00 1.22 H new HETATM 0 HA2 GSH A 86 -11.032 -4.277 -7.923 1.00 1.16 H new HETATM 0 HA1 GSH A 86 -7.685 -4.795 -3.335 1.00 1.24 H new