USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 634 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 85 ASN : amide:sc= 0.651 K(o=-0.48,f=-1.2) USER MOD Set 1.2: A 95 MET CE :methyl -179:sc= -1.13 (180deg=-1.14) USER MOD Set 2.1: A 82 GLN : amide:sc= 0.329 K(o=2.7,f=1.9) USER MOD Set 2.2: A 86 GLN : amide:sc= 1.22 K(o=2.7,f=-6.6!) USER MOD Set 2.3: A 89 LYS NZ :NH3+ 180:sc= 1.18 (180deg=0) USER MOD Set 3.1: A 80 GLN : amide:sc= 1.48 K(o=2.7,f=1.2) USER MOD Set 3.2: A 102 THR OG1 : rot 91:sc= 1.2 USER MOD Set 4.1: A 30 THR OG1 : rot 180:sc= 1.69 USER MOD Set 4.2: A 63 TYR OH : rot 165:sc= 2.19 USER MOD Single : A 29 GLN : amide:sc= 0.593 K(o=0.59,f=-0.81) USER MOD Single : A 37 THR OG1 : rot 65:sc= 1.21 USER MOD Single : A 38 GLN : amide:sc= -0.0318 K(o=-0.032,f=-0.76) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 149:sc= 0.996 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0.828 USER MOD Single : A 59 CYS SG : rot 16:sc= 0.0988 USER MOD Single : A 62 MET CE :methyl -169:sc=-0.00282 (180deg=-0.137) USER MOD Single : A 66 LYS NZ :NH3+ -149:sc= 1.25 (180deg=0.814) USER MOD Single : A 69 SER OG : rot -170:sc= 1.24 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc=-0.00647 X(o=-0.0065,f=0) USER MOD Single : A 83 MET CE :methyl 167:sc=-0.00436 (180deg=-0.25) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 133:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 15.273 2.922 5.055 1.00 0.77 N ATOM 28 CA GLN A 29 14.886 2.044 3.950 1.00 0.68 C ATOM 29 C GLN A 29 14.969 0.565 4.307 1.00 0.55 C ATOM 30 O GLN A 29 15.849 0.105 5.046 1.00 0.77 O ATOM 31 CB GLN A 29 15.734 2.300 2.689 1.00 1.02 C ATOM 32 CG GLN A 29 15.419 3.632 2.006 1.00 1.74 C ATOM 33 CD GLN A 29 13.973 3.759 1.549 1.00 1.48 C ATOM 34 OE1 GLN A 29 13.424 2.901 0.881 1.00 2.99 O ATOM 35 NE2 GLN A 29 13.297 4.835 1.863 1.00 2.05 N ATOM 0 HA GLN A 29 13.844 2.289 3.745 1.00 0.68 H new ATOM 0 HB2 GLN A 29 16.790 2.280 2.960 1.00 1.02 H new ATOM 0 HB3 GLN A 29 15.571 1.489 1.980 1.00 1.02 H new ATOM 0 HG2 GLN A 29 15.646 4.446 2.695 1.00 1.74 H new ATOM 0 HG3 GLN A 29 16.075 3.752 1.144 1.00 1.74 H new ATOM 0 HE21 GLN A 29 13.735 5.568 2.422 1.00 2.05 H new ATOM 0 HE22 GLN A 29 12.332 4.941 1.549 1.00 2.05 H new ATOM 44 N THR A 30 14.130 -0.177 3.597 1.00 0.44 N ATOM 45 CA THR A 30 14.373 -1.574 3.229 1.00 0.39 C ATOM 46 C THR A 30 14.352 -1.684 1.699 1.00 0.51 C ATOM 47 O THR A 30 13.776 -0.835 1.020 1.00 0.61 O ATOM 48 CB THR A 30 13.359 -2.552 3.841 1.00 0.42 C ATOM 49 OG1 THR A 30 12.093 -2.276 3.308 1.00 0.49 O ATOM 50 CG2 THR A 30 13.245 -2.490 5.363 1.00 0.52 C ATOM 0 H THR A 30 13.239 0.180 3.251 1.00 0.44 H new ATOM 0 HA THR A 30 15.345 -1.858 3.632 1.00 0.39 H new ATOM 0 HB THR A 30 13.722 -3.549 3.593 1.00 0.42 H new ATOM 0 HG1 THR A 30 11.436 -2.897 3.687 1.00 0.49 H new ATOM 0 HG21 THR A 30 12.506 -3.216 5.702 1.00 0.52 H new ATOM 0 HG22 THR A 30 14.212 -2.721 5.810 1.00 0.52 H new ATOM 0 HG23 THR A 30 12.936 -1.489 5.664 1.00 0.52 H new ATOM 58 N GLU A 31 14.904 -2.752 1.124 1.00 0.63 N ATOM 59 CA GLU A 31 14.647 -3.110 -0.279 1.00 0.72 C ATOM 60 C GLU A 31 13.165 -3.466 -0.524 1.00 0.57 C ATOM 61 O GLU A 31 12.678 -3.366 -1.654 1.00 0.50 O ATOM 62 CB GLU A 31 15.560 -4.282 -0.663 1.00 0.91 C ATOM 63 CG GLU A 31 17.012 -3.845 -0.896 1.00 1.15 C ATOM 64 CD GLU A 31 17.829 -4.988 -1.502 1.00 1.75 C ATOM 65 OE1 GLU A 31 18.426 -5.782 -0.730 1.00 2.54 O ATOM 66 OE2 GLU A 31 17.839 -5.111 -2.754 1.00 2.70 O ATOM 0 H GLU A 31 15.536 -3.390 1.608 1.00 0.63 H new ATOM 0 HA GLU A 31 14.866 -2.246 -0.906 1.00 0.72 H new ATOM 0 HB2 GLU A 31 15.532 -5.033 0.126 1.00 0.91 H new ATOM 0 HB3 GLU A 31 15.177 -4.755 -1.567 1.00 0.91 H new ATOM 0 HG2 GLU A 31 17.035 -2.982 -1.561 1.00 1.15 H new ATOM 0 HG3 GLU A 31 17.459 -3.532 0.048 1.00 1.15 H new ATOM 73 N GLY A 32 12.446 -3.830 0.546 1.00 0.57 N ATOM 74 CA GLY A 32 11.008 -4.074 0.593 1.00 0.51 C ATOM 75 C GLY A 32 10.165 -2.813 0.375 1.00 0.44 C ATOM 76 O GLY A 32 9.187 -2.865 -0.359 1.00 0.42 O ATOM 0 H GLY A 32 12.885 -3.969 1.456 1.00 0.57 H new ATOM 0 HA2 GLY A 32 10.748 -4.811 -0.167 1.00 0.51 H new ATOM 0 HA3 GLY A 32 10.753 -4.509 1.559 1.00 0.51 H new ATOM 80 N GLU A 33 10.565 -1.662 0.922 1.00 0.45 N ATOM 81 CA GLU A 33 9.954 -0.352 0.689 1.00 0.42 C ATOM 82 C GLU A 33 9.861 -0.040 -0.815 1.00 0.37 C ATOM 83 O GLU A 33 8.800 0.327 -1.327 1.00 0.35 O ATOM 84 CB GLU A 33 10.822 0.676 1.451 1.00 0.47 C ATOM 85 CG GLU A 33 10.059 1.862 2.030 1.00 0.50 C ATOM 86 CD GLU A 33 10.063 3.119 1.141 1.00 0.51 C ATOM 87 OE1 GLU A 33 10.571 4.177 1.595 1.00 1.29 O ATOM 88 OE2 GLU A 33 9.596 3.093 -0.021 1.00 1.29 O ATOM 0 H GLU A 33 11.355 -1.616 1.565 1.00 0.45 H new ATOM 0 HA GLU A 33 8.927 -0.322 1.053 1.00 0.42 H new ATOM 0 HB2 GLU A 33 11.336 0.163 2.263 1.00 0.47 H new ATOM 0 HB3 GLU A 33 11.590 1.052 0.775 1.00 0.47 H new ATOM 0 HG2 GLU A 33 9.026 1.562 2.208 1.00 0.50 H new ATOM 0 HG3 GLU A 33 10.489 2.116 2.999 1.00 0.50 H new ATOM 95 N LEU A 34 10.949 -0.320 -1.541 1.00 0.36 N ATOM 96 CA LEU A 34 11.070 -0.176 -2.990 1.00 0.29 C ATOM 97 C LEU A 34 10.199 -1.203 -3.716 1.00 0.26 C ATOM 98 O LEU A 34 9.333 -0.836 -4.501 1.00 0.29 O ATOM 99 CB LEU A 34 12.543 -0.349 -3.411 1.00 0.32 C ATOM 100 CG LEU A 34 13.596 0.272 -2.483 1.00 0.36 C ATOM 101 CD1 LEU A 34 14.995 0.038 -3.046 1.00 0.40 C ATOM 102 CD2 LEU A 34 13.388 1.772 -2.290 1.00 0.40 C ATOM 0 H LEU A 34 11.806 -0.669 -1.112 1.00 0.36 H new ATOM 0 HA LEU A 34 10.727 0.821 -3.266 1.00 0.29 H new ATOM 0 HB2 LEU A 34 12.750 -1.416 -3.498 1.00 0.32 H new ATOM 0 HB3 LEU A 34 12.667 0.081 -4.405 1.00 0.32 H new ATOM 0 HG LEU A 34 13.488 -0.214 -1.513 1.00 0.36 H new ATOM 0 HD11 LEU A 34 15.734 0.483 -2.380 1.00 0.40 H new ATOM 0 HD12 LEU A 34 15.179 -1.033 -3.129 1.00 0.40 H new ATOM 0 HD13 LEU A 34 15.072 0.497 -4.032 1.00 0.40 H new ATOM 0 HD21 LEU A 34 14.158 2.164 -1.626 1.00 0.40 H new ATOM 0 HD22 LEU A 34 13.451 2.275 -3.255 1.00 0.40 H new ATOM 0 HD23 LEU A 34 12.406 1.950 -1.851 1.00 0.40 H new ATOM 114 N ARG A 35 10.373 -2.487 -3.387 1.00 0.29 N ATOM 115 CA ARG A 35 9.641 -3.640 -3.934 1.00 0.36 C ATOM 116 C ARG A 35 8.138 -3.408 -3.889 1.00 0.31 C ATOM 117 O ARG A 35 7.455 -3.575 -4.899 1.00 0.34 O ATOM 118 CB ARG A 35 10.026 -4.867 -3.104 1.00 0.51 C ATOM 119 CG ARG A 35 9.223 -6.122 -3.475 1.00 0.63 C ATOM 120 CD ARG A 35 10.159 -7.251 -3.903 1.00 0.93 C ATOM 121 NE ARG A 35 10.840 -7.831 -2.726 1.00 1.81 N ATOM 122 CZ ARG A 35 12.132 -7.829 -2.471 1.00 2.60 C ATOM 123 NH1 ARG A 35 13.024 -7.611 -3.389 1.00 2.98 N ATOM 124 NH2 ARG A 35 12.561 -8.043 -1.262 1.00 3.60 N ATOM 0 H ARG A 35 11.066 -2.768 -2.694 1.00 0.29 H new ATOM 0 HA ARG A 35 9.906 -3.789 -4.981 1.00 0.36 H new ATOM 0 HB2 ARG A 35 11.088 -5.070 -3.238 1.00 0.51 H new ATOM 0 HB3 ARG A 35 9.875 -4.645 -2.048 1.00 0.51 H new ATOM 0 HG2 ARG A 35 8.624 -6.442 -2.623 1.00 0.63 H new ATOM 0 HG3 ARG A 35 8.529 -5.891 -4.283 1.00 0.63 H new ATOM 0 HD2 ARG A 35 9.592 -8.025 -4.421 1.00 0.93 H new ATOM 0 HD3 ARG A 35 10.898 -6.871 -4.608 1.00 0.93 H new ATOM 0 HE ARG A 35 10.242 -8.283 -2.034 1.00 1.81 H new ATOM 0 HH11 ARG A 35 12.733 -7.432 -4.350 1.00 2.98 H new ATOM 0 HH12 ARG A 35 14.015 -7.618 -3.149 1.00 2.98 H new ATOM 0 HH21 ARG A 35 11.896 -8.213 -0.508 1.00 3.60 H new ATOM 0 HH22 ARG A 35 13.562 -8.041 -1.068 1.00 3.60 H new ATOM 138 N VAL A 36 7.648 -3.004 -2.719 1.00 0.29 N ATOM 139 CA VAL A 36 6.232 -2.758 -2.469 1.00 0.27 C ATOM 140 C VAL A 36 5.804 -1.530 -3.269 1.00 0.24 C ATOM 141 O VAL A 36 4.811 -1.600 -3.991 1.00 0.25 O ATOM 142 CB VAL A 36 5.950 -2.579 -0.963 1.00 0.28 C ATOM 143 CG1 VAL A 36 4.534 -2.053 -0.686 1.00 0.26 C ATOM 144 CG2 VAL A 36 6.102 -3.930 -0.254 1.00 0.28 C ATOM 0 H VAL A 36 8.237 -2.836 -1.903 1.00 0.29 H new ATOM 0 HA VAL A 36 5.649 -3.621 -2.792 1.00 0.27 H new ATOM 0 HB VAL A 36 6.666 -1.847 -0.590 1.00 0.28 H new ATOM 0 HG11 VAL A 36 4.390 -1.946 0.389 1.00 0.26 H new ATOM 0 HG12 VAL A 36 4.405 -1.084 -1.168 1.00 0.26 H new ATOM 0 HG13 VAL A 36 3.801 -2.756 -1.082 1.00 0.26 H new ATOM 0 HG21 VAL A 36 5.903 -3.807 0.811 1.00 0.28 H new ATOM 0 HG22 VAL A 36 5.394 -4.644 -0.675 1.00 0.28 H new ATOM 0 HG23 VAL A 36 7.117 -4.302 -0.393 1.00 0.28 H new ATOM 154 N THR A 37 6.579 -0.435 -3.225 1.00 0.25 N ATOM 155 CA THR A 37 6.269 0.787 -3.988 1.00 0.26 C ATOM 156 C THR A 37 6.173 0.513 -5.490 1.00 0.25 C ATOM 157 O THR A 37 5.227 0.958 -6.138 1.00 0.28 O ATOM 158 CB THR A 37 7.293 1.904 -3.725 1.00 0.31 C ATOM 159 OG1 THR A 37 7.320 2.285 -2.376 1.00 0.39 O ATOM 160 CG2 THR A 37 7.012 3.182 -4.515 1.00 0.35 C ATOM 0 H THR A 37 7.430 -0.370 -2.666 1.00 0.25 H new ATOM 0 HA THR A 37 5.294 1.125 -3.637 1.00 0.26 H new ATOM 0 HB THR A 37 8.242 1.468 -4.038 1.00 0.31 H new ATOM 0 HG1 THR A 37 7.643 1.537 -1.831 1.00 0.39 H new ATOM 0 HG21 THR A 37 7.772 3.928 -4.282 1.00 0.35 H new ATOM 0 HG22 THR A 37 7.034 2.962 -5.582 1.00 0.35 H new ATOM 0 HG23 THR A 37 6.029 3.568 -4.244 1.00 0.35 H new ATOM 168 N GLN A 38 7.091 -0.286 -6.029 1.00 0.29 N ATOM 169 CA GLN A 38 7.137 -0.635 -7.453 1.00 0.30 C ATOM 170 C GLN A 38 5.881 -1.402 -7.912 1.00 0.31 C ATOM 171 O GLN A 38 5.409 -1.173 -9.030 1.00 0.43 O ATOM 172 CB GLN A 38 8.402 -1.458 -7.767 1.00 0.42 C ATOM 173 CG GLN A 38 9.608 -0.680 -8.276 1.00 0.63 C ATOM 174 CD GLN A 38 10.544 -0.128 -7.205 1.00 1.13 C ATOM 175 OE1 GLN A 38 11.509 -0.774 -6.805 1.00 2.93 O ATOM 176 NE2 GLN A 38 10.360 1.101 -6.772 1.00 0.75 N ATOM 0 H GLN A 38 7.837 -0.717 -5.483 1.00 0.29 H new ATOM 0 HA GLN A 38 7.167 0.303 -8.008 1.00 0.30 H new ATOM 0 HB2 GLN A 38 8.696 -1.990 -6.863 1.00 0.42 H new ATOM 0 HB3 GLN A 38 8.143 -2.212 -8.511 1.00 0.42 H new ATOM 0 HG2 GLN A 38 10.184 -1.330 -8.935 1.00 0.63 H new ATOM 0 HG3 GLN A 38 9.250 0.152 -8.882 1.00 0.63 H new ATOM 0 HE21 GLN A 38 9.561 1.643 -7.100 1.00 0.75 H new ATOM 0 HE22 GLN A 38 11.017 1.512 -6.108 1.00 0.75 H new ATOM 185 N ILE A 39 5.309 -2.270 -7.067 1.00 0.30 N ATOM 186 CA ILE A 39 4.055 -2.976 -7.390 1.00 0.32 C ATOM 187 C ILE A 39 2.837 -2.080 -7.132 1.00 0.28 C ATOM 188 O ILE A 39 1.858 -2.141 -7.876 1.00 0.29 O ATOM 189 CB ILE A 39 3.940 -4.325 -6.646 1.00 0.37 C ATOM 190 CG1 ILE A 39 5.156 -5.229 -6.936 1.00 0.32 C ATOM 191 CG2 ILE A 39 2.658 -5.040 -7.102 1.00 0.46 C ATOM 192 CD1 ILE A 39 5.147 -6.554 -6.172 1.00 0.44 C ATOM 0 H ILE A 39 5.694 -2.503 -6.151 1.00 0.30 H new ATOM 0 HA ILE A 39 4.077 -3.208 -8.455 1.00 0.32 H new ATOM 0 HB ILE A 39 3.908 -4.128 -5.574 1.00 0.37 H new ATOM 0 HG12 ILE A 39 5.192 -5.439 -8.005 1.00 0.32 H new ATOM 0 HG13 ILE A 39 6.067 -4.685 -6.687 1.00 0.32 H new ATOM 0 HG21 ILE A 39 2.569 -5.994 -6.582 1.00 0.46 H new ATOM 0 HG22 ILE A 39 1.793 -4.418 -6.871 1.00 0.46 H new ATOM 0 HG23 ILE A 39 2.702 -5.216 -8.177 1.00 0.46 H new ATOM 0 HD11 ILE A 39 6.035 -7.130 -6.432 1.00 0.44 H new ATOM 0 HD12 ILE A 39 5.144 -6.356 -5.100 1.00 0.44 H new ATOM 0 HD13 ILE A 39 4.256 -7.122 -6.439 1.00 0.44 H new ATOM 204 N LEU A 40 2.896 -1.180 -6.147 1.00 0.26 N ATOM 205 CA LEU A 40 1.854 -0.171 -5.951 1.00 0.24 C ATOM 206 C LEU A 40 1.659 0.715 -7.190 1.00 0.25 C ATOM 207 O LEU A 40 0.519 0.996 -7.554 1.00 0.27 O ATOM 208 CB LEU A 40 2.158 0.663 -4.695 1.00 0.27 C ATOM 209 CG LEU A 40 1.862 -0.076 -3.377 1.00 0.30 C ATOM 210 CD1 LEU A 40 2.132 0.871 -2.208 1.00 0.40 C ATOM 211 CD2 LEU A 40 0.428 -0.600 -3.256 1.00 0.27 C ATOM 0 H LEU A 40 3.658 -1.130 -5.471 1.00 0.26 H new ATOM 0 HA LEU A 40 0.908 -0.691 -5.801 1.00 0.24 H new ATOM 0 HB2 LEU A 40 3.208 0.956 -4.709 1.00 0.27 H new ATOM 0 HB3 LEU A 40 1.570 1.580 -4.727 1.00 0.27 H new ATOM 0 HG LEU A 40 2.516 -0.948 -3.363 1.00 0.30 H new ATOM 0 HD11 LEU A 40 1.925 0.358 -1.269 1.00 0.40 H new ATOM 0 HD12 LEU A 40 3.175 1.185 -2.228 1.00 0.40 H new ATOM 0 HD13 LEU A 40 1.488 1.746 -2.292 1.00 0.40 H new ATOM 0 HD21 LEU A 40 0.305 -1.107 -2.299 1.00 0.27 H new ATOM 0 HD22 LEU A 40 -0.271 0.234 -3.317 1.00 0.27 H new ATOM 0 HD23 LEU A 40 0.227 -1.301 -4.066 1.00 0.27 H new ATOM 223 N LYS A 41 2.738 1.068 -7.898 1.00 0.28 N ATOM 224 CA LYS A 41 2.676 1.825 -9.166 1.00 0.35 C ATOM 225 C LYS A 41 1.959 1.080 -10.285 1.00 0.45 C ATOM 226 O LYS A 41 1.491 1.707 -11.230 1.00 0.60 O ATOM 227 CB LYS A 41 4.058 2.289 -9.648 1.00 0.41 C ATOM 228 CG LYS A 41 4.738 3.058 -8.522 1.00 0.43 C ATOM 229 CD LYS A 41 5.435 4.362 -8.922 1.00 0.78 C ATOM 230 CE LYS A 41 6.089 4.904 -7.648 1.00 1.17 C ATOM 231 NZ LYS A 41 6.686 6.246 -7.837 1.00 1.78 N ATOM 0 H LYS A 41 3.689 0.837 -7.610 1.00 0.28 H new ATOM 0 HA LYS A 41 2.081 2.706 -8.926 1.00 0.35 H new ATOM 0 HB2 LYS A 41 4.664 1.431 -9.939 1.00 0.41 H new ATOM 0 HB3 LYS A 41 3.957 2.922 -10.530 1.00 0.41 H new ATOM 0 HG2 LYS A 41 3.990 3.287 -7.763 1.00 0.43 H new ATOM 0 HG3 LYS A 41 5.475 2.404 -8.056 1.00 0.43 H new ATOM 0 HD2 LYS A 41 6.181 4.183 -9.697 1.00 0.78 H new ATOM 0 HD3 LYS A 41 4.720 5.078 -9.327 1.00 0.78 H new ATOM 0 HE2 LYS A 41 5.344 4.951 -6.854 1.00 1.17 H new ATOM 0 HE3 LYS A 41 6.862 4.210 -7.318 1.00 1.17 H new ATOM 0 HZ1 LYS A 41 7.114 6.564 -6.944 1.00 1.78 H new ATOM 0 HZ2 LYS A 41 7.417 6.200 -8.575 1.00 1.78 H new ATOM 0 HZ3 LYS A 41 5.946 6.918 -8.125 1.00 1.78 H new ATOM 245 N GLU A 42 1.872 -0.245 -10.216 1.00 0.43 N ATOM 246 CA GLU A 42 1.237 -1.099 -11.177 1.00 0.46 C ATOM 247 C GLU A 42 -0.185 -1.485 -10.837 1.00 0.41 C ATOM 248 O GLU A 42 -1.016 -1.575 -11.750 1.00 0.45 O ATOM 249 CB GLU A 42 2.071 -2.348 -11.214 1.00 0.48 C ATOM 250 CG GLU A 42 3.319 -2.270 -12.060 1.00 0.56 C ATOM 251 CD GLU A 42 4.150 -3.559 -12.173 1.00 1.03 C ATOM 252 OE1 GLU A 42 5.399 -3.450 -12.175 1.00 2.13 O ATOM 253 OE2 GLU A 42 3.607 -4.675 -12.360 1.00 2.12 O ATOM 0 H GLU A 42 2.271 -0.768 -9.437 1.00 0.43 H new ATOM 0 HA GLU A 42 1.174 -0.564 -12.125 1.00 0.46 H new ATOM 0 HB2 GLU A 42 2.360 -2.602 -10.194 1.00 0.48 H new ATOM 0 HB3 GLU A 42 1.453 -3.166 -11.583 1.00 0.48 H new ATOM 0 HG2 GLU A 42 3.032 -1.959 -13.065 1.00 0.56 H new ATOM 0 HG3 GLU A 42 3.958 -1.486 -11.654 1.00 0.56 H new ATOM 260 N LYS A 43 -0.485 -1.691 -9.548 1.00 0.34 N ATOM 261 CA LYS A 43 -1.867 -1.876 -9.154 1.00 0.32 C ATOM 262 C LYS A 43 -2.642 -0.559 -9.167 1.00 0.32 C ATOM 263 O LYS A 43 -3.848 -0.570 -9.425 1.00 0.40 O ATOM 264 CB LYS A 43 -2.030 -2.621 -7.826 1.00 0.27 C ATOM 265 CG LYS A 43 -1.251 -3.916 -7.631 1.00 0.46 C ATOM 266 CD LYS A 43 -1.470 -4.964 -8.723 1.00 0.76 C ATOM 267 CE LYS A 43 -0.386 -6.048 -8.656 1.00 1.11 C ATOM 268 NZ LYS A 43 -0.523 -7.028 -9.755 1.00 1.55 N ATOM 0 H LYS A 43 0.195 -1.731 -8.789 1.00 0.34 H new ATOM 0 HA LYS A 43 -2.306 -2.525 -9.911 1.00 0.32 H new ATOM 0 HB2 LYS A 43 -1.749 -1.939 -7.024 1.00 0.27 H new ATOM 0 HB3 LYS A 43 -3.089 -2.846 -7.697 1.00 0.27 H new ATOM 0 HG2 LYS A 43 -0.188 -3.680 -7.580 1.00 0.46 H new ATOM 0 HG3 LYS A 43 -1.528 -4.349 -6.670 1.00 0.46 H new ATOM 0 HD2 LYS A 43 -2.454 -5.418 -8.607 1.00 0.76 H new ATOM 0 HD3 LYS A 43 -1.454 -4.486 -9.702 1.00 0.76 H new ATOM 0 HE2 LYS A 43 0.598 -5.582 -8.705 1.00 1.11 H new ATOM 0 HE3 LYS A 43 -0.447 -6.565 -7.698 1.00 1.11 H new ATOM 0 HZ1 LYS A 43 0.227 -7.745 -9.677 1.00 1.55 H new ATOM 0 HZ2 LYS A 43 -1.452 -7.491 -9.694 1.00 1.55 H new ATOM 0 HZ3 LYS A 43 -0.440 -6.539 -10.669 1.00 1.55 H new ATOM 282 N PHE A 44 -1.940 0.561 -8.949 1.00 0.29 N ATOM 283 CA PHE A 44 -2.529 1.902 -8.887 1.00 0.30 C ATOM 284 C PHE A 44 -1.870 3.017 -9.738 1.00 0.36 C ATOM 285 O PHE A 44 -1.639 4.122 -9.243 1.00 0.33 O ATOM 286 CB PHE A 44 -2.693 2.316 -7.408 1.00 0.24 C ATOM 287 CG PHE A 44 -3.363 1.321 -6.474 1.00 0.19 C ATOM 288 CD1 PHE A 44 -2.604 0.413 -5.703 1.00 2.04 C ATOM 289 CD2 PHE A 44 -4.763 1.342 -6.336 1.00 2.00 C ATOM 290 CE1 PHE A 44 -3.238 -0.468 -4.810 1.00 2.02 C ATOM 291 CE2 PHE A 44 -5.395 0.471 -5.435 1.00 2.05 C ATOM 292 CZ PHE A 44 -4.634 -0.428 -4.672 1.00 0.43 C ATOM 0 H PHE A 44 -0.930 0.559 -8.809 1.00 0.29 H new ATOM 0 HA PHE A 44 -3.497 1.804 -9.379 1.00 0.30 H new ATOM 0 HB2 PHE A 44 -1.704 2.539 -7.009 1.00 0.24 H new ATOM 0 HB3 PHE A 44 -3.265 3.243 -7.379 1.00 0.24 H new ATOM 0 HD1 PHE A 44 -1.529 0.396 -5.800 1.00 2.04 H new ATOM 0 HD2 PHE A 44 -5.352 2.030 -6.924 1.00 2.00 H new ATOM 0 HE1 PHE A 44 -2.655 -1.171 -4.234 1.00 2.02 H new ATOM 0 HE2 PHE A 44 -6.470 0.493 -5.329 1.00 2.05 H new ATOM 0 HZ PHE A 44 -5.125 -1.092 -3.976 1.00 0.43 H new ATOM 302 N PRO A 45 -1.620 2.807 -11.043 1.00 0.51 N ATOM 303 CA PRO A 45 -1.041 3.817 -11.941 1.00 0.69 C ATOM 304 C PRO A 45 -1.890 5.082 -12.103 1.00 0.77 C ATOM 305 O PRO A 45 -1.339 6.157 -12.371 1.00 0.95 O ATOM 306 CB PRO A 45 -0.826 3.101 -13.283 1.00 0.74 C ATOM 307 CG PRO A 45 -1.791 1.916 -13.230 1.00 0.66 C ATOM 308 CD PRO A 45 -1.787 1.558 -11.754 1.00 0.51 C ATOM 0 HA PRO A 45 -0.111 4.194 -11.517 1.00 0.69 H new ATOM 0 HB2 PRO A 45 -1.046 3.757 -14.125 1.00 0.74 H new ATOM 0 HB3 PRO A 45 0.206 2.770 -13.398 1.00 0.74 H new ATOM 0 HG2 PRO A 45 -2.787 2.187 -13.580 1.00 0.66 H new ATOM 0 HG3 PRO A 45 -1.451 1.087 -13.850 1.00 0.66 H new ATOM 0 HD2 PRO A 45 -2.718 1.068 -11.469 1.00 0.51 H new ATOM 0 HD3 PRO A 45 -0.978 0.866 -11.522 1.00 0.51 H new ATOM 316 N ARG A 46 -3.212 5.004 -11.903 1.00 0.71 N ATOM 317 CA ARG A 46 -4.103 6.165 -12.023 1.00 0.85 C ATOM 318 C ARG A 46 -4.122 7.072 -10.786 1.00 0.72 C ATOM 319 O ARG A 46 -4.658 8.178 -10.876 1.00 0.93 O ATOM 320 CB ARG A 46 -5.522 5.690 -12.373 1.00 1.00 C ATOM 321 CG ARG A 46 -5.638 4.831 -13.642 1.00 1.17 C ATOM 322 CD ARG A 46 -5.078 5.538 -14.880 1.00 2.12 C ATOM 323 NE ARG A 46 -5.245 4.724 -16.094 1.00 3.03 N ATOM 324 CZ ARG A 46 -5.995 5.002 -17.142 1.00 3.82 C ATOM 325 NH1 ARG A 46 -6.945 5.890 -17.115 1.00 4.08 N ATOM 326 NH2 ARG A 46 -5.764 4.378 -18.257 1.00 5.04 N ATOM 0 H ARG A 46 -3.692 4.139 -11.655 1.00 0.71 H new ATOM 0 HA ARG A 46 -3.703 6.784 -12.826 1.00 0.85 H new ATOM 0 HB2 ARG A 46 -5.913 5.118 -11.531 1.00 1.00 H new ATOM 0 HB3 ARG A 46 -6.161 6.565 -12.488 1.00 1.00 H new ATOM 0 HG2 ARG A 46 -5.105 3.892 -13.491 1.00 1.17 H new ATOM 0 HG3 ARG A 46 -6.685 4.580 -13.813 1.00 1.17 H new ATOM 0 HD2 ARG A 46 -5.582 6.495 -15.012 1.00 2.12 H new ATOM 0 HD3 ARG A 46 -4.020 5.753 -14.729 1.00 2.12 H new ATOM 0 HE ARG A 46 -4.723 3.848 -16.129 1.00 3.03 H new ATOM 0 HH11 ARG A 46 -7.136 6.406 -16.256 1.00 4.08 H new ATOM 0 HH12 ARG A 46 -7.499 6.070 -17.952 1.00 4.08 H new ATOM 0 HH21 ARG A 46 -5.014 3.688 -18.310 1.00 5.04 H new ATOM 0 HH22 ARG A 46 -6.332 4.578 -19.080 1.00 5.04 H new ATOM 340 N ALA A 47 -3.543 6.626 -9.669 1.00 0.44 N ATOM 341 CA ALA A 47 -3.577 7.274 -8.361 1.00 0.33 C ATOM 342 C ALA A 47 -3.158 8.751 -8.365 1.00 0.30 C ATOM 343 O ALA A 47 -2.322 9.183 -9.169 1.00 0.41 O ATOM 344 CB ALA A 47 -2.676 6.472 -7.416 1.00 0.35 C ATOM 0 H ALA A 47 -3.010 5.756 -9.655 1.00 0.44 H new ATOM 0 HA ALA A 47 -4.616 7.280 -8.030 1.00 0.33 H new ATOM 0 HB1 ALA A 47 -2.682 6.934 -6.429 1.00 0.35 H new ATOM 0 HB2 ALA A 47 -3.046 5.450 -7.341 1.00 0.35 H new ATOM 0 HB3 ALA A 47 -1.658 6.461 -7.806 1.00 0.35 H new ATOM 350 N THR A 48 -3.710 9.506 -7.415 1.00 0.27 N ATOM 351 CA THR A 48 -3.302 10.877 -7.087 1.00 0.28 C ATOM 352 C THR A 48 -2.264 10.887 -5.963 1.00 0.35 C ATOM 353 O THR A 48 -1.350 11.714 -6.008 1.00 0.54 O ATOM 354 CB THR A 48 -4.511 11.741 -6.725 1.00 0.42 C ATOM 355 OG1 THR A 48 -5.151 11.160 -5.625 1.00 0.60 O ATOM 356 CG2 THR A 48 -5.523 11.803 -7.869 1.00 0.52 C ATOM 0 H THR A 48 -4.478 9.172 -6.833 1.00 0.27 H new ATOM 0 HA THR A 48 -2.839 11.308 -7.975 1.00 0.28 H new ATOM 0 HB THR A 48 -4.158 12.750 -6.512 1.00 0.42 H new ATOM 0 HG1 THR A 48 -5.562 11.861 -5.077 1.00 0.60 H new ATOM 0 HG21 THR A 48 -6.368 12.426 -7.574 1.00 0.52 H new ATOM 0 HG22 THR A 48 -5.048 12.230 -8.752 1.00 0.52 H new ATOM 0 HG23 THR A 48 -5.876 10.797 -8.097 1.00 0.52 H new ATOM 364 N ALA A 49 -2.326 9.933 -5.025 1.00 0.31 N ATOM 365 CA ALA A 49 -1.289 9.701 -4.016 1.00 0.32 C ATOM 366 C ALA A 49 -0.781 8.248 -4.035 1.00 0.22 C ATOM 367 O ALA A 49 -1.592 7.330 -4.147 1.00 0.24 O ATOM 368 CB ALA A 49 -1.848 10.082 -2.642 1.00 0.48 C ATOM 0 H ALA A 49 -3.114 9.290 -4.946 1.00 0.31 H new ATOM 0 HA ALA A 49 -0.425 10.325 -4.244 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -1.087 9.914 -1.880 1.00 0.48 H new ATOM 0 HB2 ALA A 49 -2.134 11.134 -2.644 1.00 0.48 H new ATOM 0 HB3 ALA A 49 -2.722 9.469 -2.422 1.00 0.48 H new ATOM 374 N ILE A 50 0.535 8.047 -3.890 1.00 0.23 N ATOM 375 CA ILE A 50 1.201 6.756 -3.610 1.00 0.25 C ATOM 376 C ILE A 50 2.573 6.967 -2.941 1.00 0.33 C ATOM 377 O ILE A 50 3.529 7.442 -3.567 1.00 0.39 O ATOM 378 CB ILE A 50 1.394 5.866 -4.872 1.00 0.32 C ATOM 379 CG1 ILE A 50 1.688 6.664 -6.164 1.00 0.39 C ATOM 380 CG2 ILE A 50 0.217 4.895 -5.069 1.00 0.31 C ATOM 381 CD1 ILE A 50 2.181 5.779 -7.315 1.00 0.56 C ATOM 0 H ILE A 50 1.202 8.814 -3.968 1.00 0.23 H new ATOM 0 HA ILE A 50 0.526 6.232 -2.933 1.00 0.25 H new ATOM 0 HB ILE A 50 2.292 5.280 -4.676 1.00 0.32 H new ATOM 0 HG12 ILE A 50 0.783 7.186 -6.476 1.00 0.39 H new ATOM 0 HG13 ILE A 50 2.438 7.426 -5.951 1.00 0.39 H new ATOM 0 HG21 ILE A 50 0.389 4.291 -5.960 1.00 0.31 H new ATOM 0 HG22 ILE A 50 0.134 4.243 -4.199 1.00 0.31 H new ATOM 0 HG23 ILE A 50 -0.706 5.462 -5.187 1.00 0.31 H new ATOM 0 HD11 ILE A 50 2.370 6.396 -8.193 1.00 0.56 H new ATOM 0 HD12 ILE A 50 3.102 5.277 -7.019 1.00 0.56 H new ATOM 0 HD13 ILE A 50 1.422 5.034 -7.552 1.00 0.56 H new ATOM 393 N LYS A 51 2.702 6.568 -1.669 1.00 0.35 N ATOM 394 CA LYS A 51 3.967 6.542 -0.919 1.00 0.35 C ATOM 395 C LYS A 51 3.988 5.470 0.179 1.00 0.36 C ATOM 396 O LYS A 51 2.948 5.159 0.760 1.00 0.50 O ATOM 397 CB LYS A 51 4.263 7.946 -0.377 1.00 0.41 C ATOM 398 CG LYS A 51 3.222 8.518 0.602 1.00 0.52 C ATOM 399 CD LYS A 51 3.151 10.048 0.494 1.00 0.63 C ATOM 400 CE LYS A 51 2.326 10.466 -0.733 1.00 0.70 C ATOM 401 NZ LYS A 51 2.363 11.929 -0.969 1.00 1.01 N ATOM 0 H LYS A 51 1.908 6.245 -1.117 1.00 0.35 H new ATOM 0 HA LYS A 51 4.766 6.255 -1.603 1.00 0.35 H new ATOM 0 HB2 LYS A 51 5.231 7.926 0.123 1.00 0.41 H new ATOM 0 HB3 LYS A 51 4.354 8.629 -1.221 1.00 0.41 H new ATOM 0 HG2 LYS A 51 2.243 8.089 0.390 1.00 0.52 H new ATOM 0 HG3 LYS A 51 3.481 8.233 1.622 1.00 0.52 H new ATOM 0 HD2 LYS A 51 2.703 10.461 1.398 1.00 0.63 H new ATOM 0 HD3 LYS A 51 4.157 10.460 0.420 1.00 0.63 H new ATOM 0 HE2 LYS A 51 2.705 9.949 -1.615 1.00 0.70 H new ATOM 0 HE3 LYS A 51 1.292 10.149 -0.597 1.00 0.70 H new ATOM 0 HZ1 LYS A 51 1.792 12.160 -1.807 1.00 1.01 H new ATOM 0 HZ2 LYS A 51 1.977 12.424 -0.140 1.00 1.01 H new ATOM 0 HZ3 LYS A 51 3.346 12.231 -1.126 1.00 1.01 H new ATOM 415 N VAL A 52 5.174 4.922 0.449 1.00 0.27 N ATOM 416 CA VAL A 52 5.461 3.860 1.434 1.00 0.28 C ATOM 417 C VAL A 52 6.543 4.358 2.399 1.00 0.28 C ATOM 418 O VAL A 52 7.461 5.062 1.986 1.00 0.30 O ATOM 419 CB VAL A 52 5.938 2.563 0.722 1.00 0.30 C ATOM 420 CG1 VAL A 52 6.108 1.371 1.672 1.00 0.34 C ATOM 421 CG2 VAL A 52 5.020 2.109 -0.428 1.00 0.34 C ATOM 0 H VAL A 52 6.017 5.222 -0.041 1.00 0.27 H new ATOM 0 HA VAL A 52 4.550 3.627 1.986 1.00 0.28 H new ATOM 0 HB VAL A 52 6.907 2.854 0.317 1.00 0.30 H new ATOM 0 HG11 VAL A 52 6.443 0.501 1.107 1.00 0.34 H new ATOM 0 HG12 VAL A 52 6.848 1.616 2.434 1.00 0.34 H new ATOM 0 HG13 VAL A 52 5.154 1.148 2.151 1.00 0.34 H new ATOM 0 HG21 VAL A 52 5.419 1.198 -0.874 1.00 0.34 H new ATOM 0 HG22 VAL A 52 4.020 1.915 -0.040 1.00 0.34 H new ATOM 0 HG23 VAL A 52 4.970 2.892 -1.184 1.00 0.34 H new ATOM 431 N THR A 53 6.467 3.986 3.675 1.00 0.37 N ATOM 432 CA THR A 53 7.506 4.236 4.683 1.00 0.44 C ATOM 433 C THR A 53 7.793 2.967 5.453 1.00 0.44 C ATOM 434 O THR A 53 6.884 2.348 5.988 1.00 0.36 O ATOM 435 CB THR A 53 7.058 5.341 5.658 1.00 0.47 C ATOM 436 OG1 THR A 53 6.838 6.555 4.966 1.00 0.52 O ATOM 437 CG2 THR A 53 8.091 5.648 6.734 1.00 0.55 C ATOM 0 H THR A 53 5.660 3.488 4.051 1.00 0.37 H new ATOM 0 HA THR A 53 8.411 4.563 4.172 1.00 0.44 H new ATOM 0 HB THR A 53 6.149 4.959 6.122 1.00 0.47 H new ATOM 0 HG1 THR A 53 6.552 7.246 5.600 1.00 0.52 H new ATOM 0 HG21 THR A 53 7.713 6.435 7.387 1.00 0.55 H new ATOM 0 HG22 THR A 53 8.283 4.750 7.321 1.00 0.55 H new ATOM 0 HG23 THR A 53 9.017 5.980 6.265 1.00 0.55 H new ATOM 445 N ASP A 54 9.061 2.587 5.520 1.00 0.54 N ATOM 446 CA ASP A 54 9.540 1.461 6.315 1.00 0.46 C ATOM 447 C ASP A 54 9.496 1.788 7.816 1.00 0.29 C ATOM 448 O ASP A 54 10.000 2.816 8.275 1.00 0.45 O ATOM 449 CB ASP A 54 10.961 1.122 5.806 1.00 0.66 C ATOM 450 CG ASP A 54 11.952 0.640 6.874 1.00 1.14 C ATOM 451 OD1 ASP A 54 11.591 -0.131 7.791 1.00 1.29 O ATOM 452 OD2 ASP A 54 13.137 1.042 6.814 1.00 2.58 O ATOM 0 H ASP A 54 9.805 3.064 5.011 1.00 0.54 H new ATOM 0 HA ASP A 54 8.899 0.587 6.198 1.00 0.46 H new ATOM 0 HB2 ASP A 54 10.878 0.352 5.039 1.00 0.66 H new ATOM 0 HB3 ASP A 54 11.376 2.008 5.325 1.00 0.66 H new ATOM 457 N ILE A 55 8.907 0.863 8.573 1.00 0.21 N ATOM 458 CA ILE A 55 8.828 0.863 10.037 1.00 0.41 C ATOM 459 C ILE A 55 9.215 -0.524 10.608 1.00 0.63 C ATOM 460 O ILE A 55 8.800 -0.879 11.709 1.00 0.79 O ATOM 461 CB ILE A 55 7.473 1.463 10.525 1.00 0.46 C ATOM 462 CG1 ILE A 55 6.245 0.746 9.927 1.00 0.30 C ATOM 463 CG2 ILE A 55 7.414 2.967 10.190 1.00 0.62 C ATOM 464 CD1 ILE A 55 4.902 1.499 9.959 1.00 0.27 C ATOM 0 H ILE A 55 8.448 0.050 8.162 1.00 0.21 H new ATOM 0 HA ILE A 55 9.574 1.538 10.456 1.00 0.41 H new ATOM 0 HB ILE A 55 7.433 1.315 11.604 1.00 0.46 H new ATOM 0 HG12 ILE A 55 6.470 0.501 8.889 1.00 0.30 H new ATOM 0 HG13 ILE A 55 6.115 -0.198 10.456 1.00 0.30 H new ATOM 0 HG21 ILE A 55 6.465 3.379 10.534 1.00 0.62 H new ATOM 0 HG22 ILE A 55 8.235 3.483 10.687 1.00 0.62 H new ATOM 0 HG23 ILE A 55 7.500 3.103 9.112 1.00 0.62 H new ATOM 0 HD11 ILE A 55 4.127 0.880 9.507 1.00 0.27 H new ATOM 0 HD12 ILE A 55 4.633 1.720 10.992 1.00 0.27 H new ATOM 0 HD13 ILE A 55 4.994 2.431 9.400 1.00 0.27 H new ATOM 476 N SER A 56 10.043 -1.308 9.893 1.00 0.68 N ATOM 477 CA SER A 56 10.761 -2.485 10.423 1.00 0.66 C ATOM 478 C SER A 56 12.217 -2.586 9.937 1.00 0.81 C ATOM 479 O SER A 56 12.491 -2.987 8.807 1.00 1.19 O ATOM 480 CB SER A 56 10.015 -3.791 10.144 1.00 0.72 C ATOM 481 OG SER A 56 10.751 -4.881 10.675 1.00 1.55 O ATOM 0 H SER A 56 10.237 -1.137 8.906 1.00 0.68 H new ATOM 0 HA SER A 56 10.795 -2.331 11.501 1.00 0.66 H new ATOM 0 HB2 SER A 56 9.022 -3.757 10.592 1.00 0.72 H new ATOM 0 HB3 SER A 56 9.877 -3.921 9.071 1.00 0.72 H new ATOM 0 HG SER A 56 10.272 -5.717 10.497 1.00 1.55 H new ATOM 487 N GLY A 57 13.172 -2.324 10.837 1.00 1.14 N ATOM 488 CA GLY A 57 14.583 -2.724 10.689 1.00 1.56 C ATOM 489 C GLY A 57 14.867 -4.164 11.127 1.00 1.78 C ATOM 490 O GLY A 57 15.878 -4.753 10.731 1.00 2.40 O ATOM 0 H GLY A 57 12.987 -1.820 11.704 1.00 1.14 H new ATOM 0 HA2 GLY A 57 14.877 -2.607 9.646 1.00 1.56 H new ATOM 0 HA3 GLY A 57 15.206 -2.047 11.273 1.00 1.56 H new ATOM 494 N GLY A 58 13.964 -4.757 11.909 1.00 1.48 N ATOM 495 CA GLY A 58 14.120 -6.093 12.495 1.00 1.82 C ATOM 496 C GLY A 58 13.868 -7.221 11.503 1.00 1.57 C ATOM 497 O GLY A 58 14.578 -8.227 11.500 1.00 1.61 O ATOM 0 H GLY A 58 13.081 -4.312 12.160 1.00 1.48 H new ATOM 0 HA2 GLY A 58 15.129 -6.190 12.896 1.00 1.82 H new ATOM 0 HA3 GLY A 58 13.432 -6.196 13.334 1.00 1.82 H new ATOM 501 N CYS A 59 12.862 -7.049 10.649 1.00 1.47 N ATOM 502 CA CYS A 59 12.333 -8.088 9.761 1.00 1.44 C ATOM 503 C CYS A 59 11.843 -7.540 8.406 1.00 1.22 C ATOM 504 O CYS A 59 11.672 -8.314 7.458 1.00 1.33 O ATOM 505 CB CYS A 59 11.180 -8.744 10.533 1.00 1.71 C ATOM 506 SG CYS A 59 11.820 -9.951 11.731 1.00 1.73 S ATOM 0 H CYS A 59 12.376 -6.158 10.551 1.00 1.47 H new ATOM 0 HA CYS A 59 13.121 -8.797 9.505 1.00 1.44 H new ATOM 0 HB2 CYS A 59 10.601 -7.980 11.052 1.00 1.71 H new ATOM 0 HB3 CYS A 59 10.503 -9.238 9.836 1.00 1.71 H new ATOM 0 HG CYS A 59 13.091 -9.749 11.913 1.00 1.73 H new ATOM 512 N GLY A 60 11.602 -6.229 8.316 1.00 0.98 N ATOM 513 CA GLY A 60 11.109 -5.518 7.140 1.00 0.75 C ATOM 514 C GLY A 60 9.708 -5.951 6.693 1.00 0.84 C ATOM 515 O GLY A 60 9.451 -6.045 5.493 1.00 0.94 O ATOM 0 H GLY A 60 11.755 -5.604 9.107 1.00 0.98 H new ATOM 0 HA2 GLY A 60 11.097 -4.449 7.353 1.00 0.75 H new ATOM 0 HA3 GLY A 60 11.806 -5.672 6.316 1.00 0.75 H new ATOM 519 N ALA A 61 8.806 -6.238 7.640 1.00 1.00 N ATOM 520 CA ALA A 61 7.424 -6.661 7.377 1.00 1.26 C ATOM 521 C ALA A 61 6.397 -5.523 7.563 1.00 1.10 C ATOM 522 O ALA A 61 5.216 -5.672 7.252 1.00 1.26 O ATOM 523 CB ALA A 61 7.134 -7.822 8.331 1.00 1.61 C ATOM 0 H ALA A 61 9.022 -6.181 8.635 1.00 1.00 H new ATOM 0 HA ALA A 61 7.327 -6.962 6.334 1.00 1.26 H new ATOM 0 HB1 ALA A 61 6.114 -8.175 8.175 1.00 1.61 H new ATOM 0 HB2 ALA A 61 7.833 -8.636 8.137 1.00 1.61 H new ATOM 0 HB3 ALA A 61 7.248 -7.484 9.361 1.00 1.61 H new ATOM 529 N MET A 62 6.851 -4.392 8.103 1.00 0.91 N ATOM 530 CA MET A 62 6.033 -3.340 8.693 1.00 0.46 C ATOM 531 C MET A 62 6.245 -2.032 7.933 1.00 0.34 C ATOM 532 O MET A 62 7.381 -1.561 7.834 1.00 0.35 O ATOM 533 CB MET A 62 6.461 -3.217 10.171 1.00 0.82 C ATOM 534 CG MET A 62 5.329 -2.903 11.138 1.00 0.78 C ATOM 535 SD MET A 62 5.804 -2.315 12.790 1.00 1.63 S ATOM 536 CE MET A 62 7.125 -3.470 13.239 1.00 0.88 C ATOM 0 H MET A 62 7.847 -4.177 8.141 1.00 0.91 H new ATOM 0 HA MET A 62 4.970 -3.573 8.633 1.00 0.46 H new ATOM 0 HB2 MET A 62 6.933 -4.151 10.477 1.00 0.82 H new ATOM 0 HB3 MET A 62 7.217 -2.436 10.252 1.00 0.82 H new ATOM 0 HG2 MET A 62 4.690 -2.149 10.679 1.00 0.78 H new ATOM 0 HG3 MET A 62 4.725 -3.802 11.258 1.00 0.78 H new ATOM 0 HE1 MET A 62 7.370 -3.350 14.294 1.00 0.88 H new ATOM 0 HE2 MET A 62 6.792 -4.492 13.057 1.00 0.88 H new ATOM 0 HE3 MET A 62 8.009 -3.264 12.636 1.00 0.88 H new ATOM 546 N TYR A 63 5.168 -1.454 7.391 1.00 0.36 N ATOM 547 CA TYR A 63 5.228 -0.234 6.586 1.00 0.40 C ATOM 548 C TYR A 63 3.995 0.663 6.764 1.00 0.42 C ATOM 549 O TYR A 63 2.869 0.195 6.917 1.00 0.44 O ATOM 550 CB TYR A 63 5.401 -0.557 5.103 1.00 0.50 C ATOM 551 CG TYR A 63 6.621 -1.370 4.708 1.00 0.52 C ATOM 552 CD1 TYR A 63 7.819 -0.778 4.265 1.00 2.05 C ATOM 553 CD2 TYR A 63 6.538 -2.770 4.812 1.00 1.59 C ATOM 554 CE1 TYR A 63 8.951 -1.586 4.034 1.00 2.04 C ATOM 555 CE2 TYR A 63 7.628 -3.585 4.507 1.00 1.61 C ATOM 556 CZ TYR A 63 8.860 -2.993 4.164 1.00 0.49 C ATOM 557 OH TYR A 63 9.949 -3.792 4.003 1.00 0.48 O ATOM 0 H TYR A 63 4.224 -1.824 7.501 1.00 0.36 H new ATOM 0 HA TYR A 63 6.097 0.314 6.948 1.00 0.40 H new ATOM 0 HB2 TYR A 63 4.514 -1.095 4.769 1.00 0.50 H new ATOM 0 HB3 TYR A 63 5.429 0.384 4.553 1.00 0.50 H new ATOM 0 HD1 TYR A 63 7.871 0.289 4.103 1.00 2.05 H new ATOM 0 HD2 TYR A 63 5.612 -3.223 5.134 1.00 1.59 H new ATOM 0 HE1 TYR A 63 9.890 -1.130 3.757 1.00 2.04 H new ATOM 0 HE2 TYR A 63 7.529 -4.660 4.533 1.00 1.61 H new ATOM 0 HH TYR A 63 9.756 -4.684 4.359 1.00 0.48 H new ATOM 567 N GLU A 64 4.204 1.971 6.669 1.00 0.44 N ATOM 568 CA GLU A 64 3.170 3.001 6.669 1.00 0.61 C ATOM 569 C GLU A 64 2.917 3.484 5.225 1.00 0.94 C ATOM 570 O GLU A 64 3.858 3.890 4.546 1.00 1.29 O ATOM 571 CB GLU A 64 3.587 4.112 7.651 1.00 0.92 C ATOM 572 CG GLU A 64 2.645 5.295 7.580 1.00 0.62 C ATOM 573 CD GLU A 64 2.897 6.360 8.655 1.00 1.11 C ATOM 574 OE1 GLU A 64 2.873 6.046 9.870 1.00 2.48 O ATOM 575 OE2 GLU A 64 3.059 7.549 8.282 1.00 1.29 O ATOM 0 H GLU A 64 5.143 2.361 6.586 1.00 0.44 H new ATOM 0 HA GLU A 64 2.213 2.615 7.019 1.00 0.61 H new ATOM 0 HB2 GLU A 64 3.600 3.716 8.666 1.00 0.92 H new ATOM 0 HB3 GLU A 64 4.602 4.439 7.423 1.00 0.92 H new ATOM 0 HG2 GLU A 64 2.733 5.758 6.597 1.00 0.62 H new ATOM 0 HG3 GLU A 64 1.620 4.936 7.672 1.00 0.62 H new ATOM 582 N ILE A 65 1.678 3.431 4.720 1.00 0.83 N ATOM 583 CA ILE A 65 1.368 3.564 3.277 1.00 0.78 C ATOM 584 C ILE A 65 0.189 4.512 3.043 1.00 0.65 C ATOM 585 O ILE A 65 -0.870 4.309 3.632 1.00 0.60 O ATOM 586 CB ILE A 65 1.062 2.170 2.664 1.00 0.77 C ATOM 587 CG1 ILE A 65 2.282 1.234 2.781 1.00 0.94 C ATOM 588 CG2 ILE A 65 0.624 2.280 1.187 1.00 0.68 C ATOM 589 CD1 ILE A 65 2.024 -0.220 2.371 1.00 1.01 C ATOM 0 H ILE A 65 0.850 3.294 5.300 1.00 0.83 H new ATOM 0 HA ILE A 65 2.243 3.989 2.785 1.00 0.78 H new ATOM 0 HB ILE A 65 0.235 1.746 3.234 1.00 0.77 H new ATOM 0 HG12 ILE A 65 3.087 1.632 2.164 1.00 0.94 H new ATOM 0 HG13 ILE A 65 2.634 1.248 3.812 1.00 0.94 H new ATOM 0 HG21 ILE A 65 0.419 1.285 0.793 1.00 0.68 H new ATOM 0 HG22 ILE A 65 -0.277 2.890 1.119 1.00 0.68 H new ATOM 0 HG23 ILE A 65 1.421 2.743 0.605 1.00 0.68 H new ATOM 0 HD11 ILE A 65 2.940 -0.799 2.488 1.00 1.01 H new ATOM 0 HD12 ILE A 65 1.244 -0.644 3.004 1.00 1.01 H new ATOM 0 HD13 ILE A 65 1.704 -0.253 1.330 1.00 1.01 H new ATOM 601 N LYS A 66 0.321 5.483 2.127 1.00 0.59 N ATOM 602 CA LYS A 66 -0.794 6.347 1.687 1.00 0.42 C ATOM 603 C LYS A 66 -1.053 6.211 0.194 1.00 0.26 C ATOM 604 O LYS A 66 -0.111 6.315 -0.594 1.00 0.24 O ATOM 605 CB LYS A 66 -0.589 7.828 2.053 1.00 0.73 C ATOM 606 CG LYS A 66 -0.322 8.083 3.543 1.00 0.87 C ATOM 607 CD LYS A 66 1.162 8.286 3.852 1.00 1.51 C ATOM 608 CE LYS A 66 1.338 8.344 5.368 1.00 2.25 C ATOM 609 NZ LYS A 66 2.736 8.643 5.741 1.00 3.29 N ATOM 0 H LYS A 66 1.206 5.695 1.666 1.00 0.59 H new ATOM 0 HA LYS A 66 -1.670 5.995 2.231 1.00 0.42 H new ATOM 0 HB2 LYS A 66 0.247 8.220 1.474 1.00 0.73 H new ATOM 0 HB3 LYS A 66 -1.474 8.389 1.754 1.00 0.73 H new ATOM 0 HG2 LYS A 66 -0.879 8.964 3.862 1.00 0.87 H new ATOM 0 HG3 LYS A 66 -0.698 7.241 4.124 1.00 0.87 H new ATOM 0 HD2 LYS A 66 1.751 7.470 3.433 1.00 1.51 H new ATOM 0 HD3 LYS A 66 1.522 9.207 3.393 1.00 1.51 H new ATOM 0 HE2 LYS A 66 0.679 9.107 5.783 1.00 2.25 H new ATOM 0 HE3 LYS A 66 1.039 7.392 5.806 1.00 2.25 H new ATOM 0 HZ1 LYS A 66 2.958 8.186 6.648 1.00 3.29 H new ATOM 0 HZ2 LYS A 66 3.376 8.282 5.005 1.00 3.29 H new ATOM 0 HZ3 LYS A 66 2.859 9.672 5.832 1.00 3.29 H new ATOM 623 N ILE A 67 -2.319 5.998 -0.174 1.00 0.25 N ATOM 624 CA ILE A 67 -2.825 5.911 -1.542 1.00 0.19 C ATOM 625 C ILE A 67 -4.046 6.843 -1.694 1.00 0.22 C ATOM 626 O ILE A 67 -4.693 7.203 -0.710 1.00 0.28 O ATOM 627 CB ILE A 67 -3.126 4.448 -1.950 1.00 0.19 C ATOM 628 CG1 ILE A 67 -1.994 3.503 -1.479 1.00 0.24 C ATOM 629 CG2 ILE A 67 -3.363 4.351 -3.467 1.00 0.21 C ATOM 630 CD1 ILE A 67 -1.732 2.245 -2.306 1.00 0.30 C ATOM 0 H ILE A 67 -3.059 5.875 0.517 1.00 0.25 H new ATOM 0 HA ILE A 67 -2.055 6.250 -2.234 1.00 0.19 H new ATOM 0 HB ILE A 67 -4.042 4.126 -1.454 1.00 0.19 H new ATOM 0 HG12 ILE A 67 -1.069 4.079 -1.442 1.00 0.24 H new ATOM 0 HG13 ILE A 67 -2.218 3.193 -0.458 1.00 0.24 H new ATOM 0 HG21 ILE A 67 -3.573 3.316 -3.737 1.00 0.21 H new ATOM 0 HG22 ILE A 67 -4.211 4.978 -3.744 1.00 0.21 H new ATOM 0 HG23 ILE A 67 -2.473 4.691 -3.997 1.00 0.21 H new ATOM 0 HD11 ILE A 67 -0.914 1.680 -1.859 1.00 0.30 H new ATOM 0 HD12 ILE A 67 -2.631 1.629 -2.325 1.00 0.30 H new ATOM 0 HD13 ILE A 67 -1.464 2.528 -3.324 1.00 0.30 H new ATOM 642 N GLU A 68 -4.393 7.229 -2.917 1.00 0.24 N ATOM 643 CA GLU A 68 -5.666 7.858 -3.305 1.00 0.30 C ATOM 644 C GLU A 68 -5.865 7.670 -4.807 1.00 0.31 C ATOM 645 O GLU A 68 -4.911 7.824 -5.564 1.00 0.35 O ATOM 646 CB GLU A 68 -5.603 9.337 -2.942 1.00 0.38 C ATOM 647 CG GLU A 68 -6.860 10.154 -3.287 1.00 0.52 C ATOM 648 CD GLU A 68 -6.738 11.604 -2.812 1.00 0.68 C ATOM 649 OE1 GLU A 68 -6.482 12.507 -3.648 1.00 1.86 O ATOM 650 OE2 GLU A 68 -6.924 11.839 -1.589 1.00 1.50 O ATOM 0 H GLU A 68 -3.766 7.108 -3.712 1.00 0.24 H new ATOM 0 HA GLU A 68 -6.507 7.403 -2.782 1.00 0.30 H new ATOM 0 HB2 GLU A 68 -5.416 9.424 -1.872 1.00 0.38 H new ATOM 0 HB3 GLU A 68 -4.749 9.783 -3.452 1.00 0.38 H new ATOM 0 HG2 GLU A 68 -7.022 10.136 -4.365 1.00 0.52 H new ATOM 0 HG3 GLU A 68 -7.733 9.692 -2.826 1.00 0.52 H new ATOM 657 N SER A 69 -7.065 7.294 -5.247 1.00 0.30 N ATOM 658 CA SER A 69 -7.346 7.008 -6.661 1.00 0.31 C ATOM 659 C SER A 69 -8.835 7.012 -6.943 1.00 0.32 C ATOM 660 O SER A 69 -9.621 6.578 -6.106 1.00 0.28 O ATOM 661 CB SER A 69 -6.828 5.617 -7.031 1.00 0.33 C ATOM 662 OG SER A 69 -6.723 5.493 -8.435 1.00 0.43 O ATOM 0 H SER A 69 -7.873 7.178 -4.636 1.00 0.30 H new ATOM 0 HA SER A 69 -6.852 7.785 -7.244 1.00 0.31 H new ATOM 0 HB2 SER A 69 -5.855 5.449 -6.570 1.00 0.33 H new ATOM 0 HB3 SER A 69 -7.502 4.854 -6.641 1.00 0.33 H new ATOM 0 HG SER A 69 -6.538 4.559 -8.668 1.00 0.43 H new ATOM 668 N GLU A 70 -9.215 7.442 -8.141 1.00 0.40 N ATOM 669 CA GLU A 70 -10.598 7.494 -8.639 1.00 0.49 C ATOM 670 C GLU A 70 -11.364 6.165 -8.485 1.00 0.47 C ATOM 671 O GLU A 70 -12.566 6.180 -8.230 1.00 0.61 O ATOM 672 CB GLU A 70 -10.541 7.897 -10.106 1.00 0.74 C ATOM 673 CG GLU A 70 -10.230 9.376 -10.354 1.00 1.26 C ATOM 674 CD GLU A 70 -9.806 9.601 -11.813 1.00 2.18 C ATOM 675 OE1 GLU A 70 -8.604 9.874 -12.056 1.00 3.66 O ATOM 676 OE2 GLU A 70 -10.662 9.503 -12.728 1.00 2.77 O ATOM 0 H GLU A 70 -8.542 7.781 -8.828 1.00 0.40 H new ATOM 0 HA GLU A 70 -11.148 8.218 -8.038 1.00 0.49 H new ATOM 0 HB2 GLU A 70 -9.784 7.292 -10.605 1.00 0.74 H new ATOM 0 HB3 GLU A 70 -11.497 7.658 -10.571 1.00 0.74 H new ATOM 0 HG2 GLU A 70 -11.108 9.981 -10.127 1.00 1.26 H new ATOM 0 HG3 GLU A 70 -9.435 9.704 -9.684 1.00 1.26 H new ATOM 683 N GLU A 71 -10.697 5.014 -8.580 1.00 0.45 N ATOM 684 CA GLU A 71 -11.327 3.689 -8.440 1.00 0.45 C ATOM 685 C GLU A 71 -11.939 3.407 -7.056 1.00 0.37 C ATOM 686 O GLU A 71 -12.807 2.538 -6.921 1.00 0.43 O ATOM 687 CB GLU A 71 -10.309 2.601 -8.809 1.00 0.49 C ATOM 688 CG GLU A 71 -9.156 2.480 -7.798 1.00 0.29 C ATOM 689 CD GLU A 71 -7.844 2.155 -8.528 1.00 0.33 C ATOM 690 OE1 GLU A 71 -7.447 0.968 -8.561 1.00 1.57 O ATOM 691 OE2 GLU A 71 -7.242 3.073 -9.141 1.00 1.68 O ATOM 0 H GLU A 71 -9.694 4.969 -8.758 1.00 0.45 H new ATOM 0 HA GLU A 71 -12.173 3.680 -9.128 1.00 0.45 H new ATOM 0 HB2 GLU A 71 -10.822 1.642 -8.881 1.00 0.49 H new ATOM 0 HB3 GLU A 71 -9.898 2.817 -9.795 1.00 0.49 H new ATOM 0 HG2 GLU A 71 -9.050 3.412 -7.242 1.00 0.29 H new ATOM 0 HG3 GLU A 71 -9.380 1.699 -7.071 1.00 0.29 H new ATOM 698 N PHE A 72 -11.522 4.138 -6.016 1.00 0.30 N ATOM 699 CA PHE A 72 -11.849 3.824 -4.624 1.00 0.26 C ATOM 700 C PHE A 72 -13.244 4.299 -4.158 1.00 0.31 C ATOM 701 O PHE A 72 -13.550 4.245 -2.962 1.00 0.33 O ATOM 702 CB PHE A 72 -10.698 4.344 -3.745 1.00 0.22 C ATOM 703 CG PHE A 72 -9.479 3.452 -3.593 1.00 0.19 C ATOM 704 CD1 PHE A 72 -8.197 4.032 -3.589 1.00 1.56 C ATOM 705 CD2 PHE A 72 -9.611 2.070 -3.357 1.00 1.61 C ATOM 706 CE1 PHE A 72 -7.062 3.249 -3.322 1.00 1.55 C ATOM 707 CE2 PHE A 72 -8.477 1.288 -3.095 1.00 1.63 C ATOM 708 CZ PHE A 72 -7.204 1.877 -3.064 1.00 0.27 C ATOM 0 H PHE A 72 -10.943 4.971 -6.120 1.00 0.30 H new ATOM 0 HA PHE A 72 -11.936 2.742 -4.526 1.00 0.26 H new ATOM 0 HB2 PHE A 72 -10.368 5.300 -4.152 1.00 0.22 H new ATOM 0 HB3 PHE A 72 -11.097 4.542 -2.750 1.00 0.22 H new ATOM 0 HD1 PHE A 72 -8.085 5.087 -3.793 1.00 1.56 H new ATOM 0 HD2 PHE A 72 -10.588 1.611 -3.378 1.00 1.61 H new ATOM 0 HE1 PHE A 72 -6.082 3.702 -3.315 1.00 1.55 H new ATOM 0 HE2 PHE A 72 -8.584 0.228 -2.916 1.00 1.63 H new ATOM 0 HZ PHE A 72 -6.335 1.276 -2.842 1.00 0.27 H new ATOM 718 N LYS A 73 -14.113 4.740 -5.078 1.00 0.43 N ATOM 719 CA LYS A 73 -15.415 5.364 -4.755 1.00 0.52 C ATOM 720 C LYS A 73 -16.494 4.396 -4.283 1.00 0.59 C ATOM 721 O LYS A 73 -17.171 4.678 -3.300 1.00 0.80 O ATOM 722 CB LYS A 73 -15.950 6.227 -5.911 1.00 0.68 C ATOM 723 CG LYS A 73 -15.883 5.555 -7.290 1.00 0.75 C ATOM 724 CD LYS A 73 -17.142 5.831 -8.108 1.00 1.25 C ATOM 725 CE LYS A 73 -16.882 5.362 -9.536 1.00 1.28 C ATOM 726 NZ LYS A 73 -18.107 5.389 -10.363 1.00 2.33 N ATOM 0 H LYS A 73 -13.935 4.675 -6.080 1.00 0.43 H new ATOM 0 HA LYS A 73 -15.188 6.004 -3.903 1.00 0.52 H new ATOM 0 HB2 LYS A 73 -16.986 6.493 -5.700 1.00 0.68 H new ATOM 0 HB3 LYS A 73 -15.383 7.157 -5.946 1.00 0.68 H new ATOM 0 HG2 LYS A 73 -15.009 5.918 -7.831 1.00 0.75 H new ATOM 0 HG3 LYS A 73 -15.757 4.479 -7.166 1.00 0.75 H new ATOM 0 HD2 LYS A 73 -17.997 5.305 -7.683 1.00 1.25 H new ATOM 0 HD3 LYS A 73 -17.382 6.894 -8.093 1.00 1.25 H new ATOM 0 HE2 LYS A 73 -16.123 5.997 -9.993 1.00 1.28 H new ATOM 0 HE3 LYS A 73 -16.481 4.349 -9.517 1.00 1.28 H new ATOM 0 HZ1 LYS A 73 -17.884 5.063 -11.325 1.00 2.33 H new ATOM 0 HZ2 LYS A 73 -18.824 4.763 -9.943 1.00 2.33 H new ATOM 0 HZ3 LYS A 73 -18.477 6.360 -10.404 1.00 2.33 H new ATOM 740 N GLU A 74 -16.637 3.249 -4.938 1.00 0.60 N ATOM 741 CA GLU A 74 -17.707 2.265 -4.692 1.00 0.73 C ATOM 742 C GLU A 74 -17.283 1.202 -3.641 1.00 0.73 C ATOM 743 O GLU A 74 -17.707 0.040 -3.658 1.00 1.20 O ATOM 744 CB GLU A 74 -18.126 1.707 -6.064 1.00 0.92 C ATOM 745 CG GLU A 74 -19.483 0.983 -6.092 1.00 2.35 C ATOM 746 CD GLU A 74 -19.502 -0.190 -7.085 1.00 2.87 C ATOM 747 OE1 GLU A 74 -20.150 -1.224 -6.785 1.00 4.23 O ATOM 748 OE2 GLU A 74 -18.844 -0.103 -8.154 1.00 2.80 O ATOM 0 H GLU A 74 -15.997 2.962 -5.678 1.00 0.60 H new ATOM 0 HA GLU A 74 -18.583 2.722 -4.232 1.00 0.73 H new ATOM 0 HB2 GLU A 74 -18.157 2.530 -6.778 1.00 0.92 H new ATOM 0 HB3 GLU A 74 -17.357 1.015 -6.407 1.00 0.92 H new ATOM 0 HG2 GLU A 74 -19.715 0.613 -5.093 1.00 2.35 H new ATOM 0 HG3 GLU A 74 -20.265 1.694 -6.359 1.00 2.35 H new ATOM 755 N LYS A 75 -16.374 1.612 -2.744 1.00 0.43 N ATOM 756 CA LYS A 75 -15.663 0.793 -1.755 1.00 0.39 C ATOM 757 C LYS A 75 -15.886 1.309 -0.342 1.00 0.43 C ATOM 758 O LYS A 75 -15.805 2.516 -0.082 1.00 0.52 O ATOM 759 CB LYS A 75 -14.156 0.770 -2.079 1.00 0.30 C ATOM 760 CG LYS A 75 -13.805 0.189 -3.455 1.00 0.36 C ATOM 761 CD LYS A 75 -14.026 -1.327 -3.531 1.00 0.57 C ATOM 762 CE LYS A 75 -13.945 -1.748 -4.993 1.00 0.90 C ATOM 763 NZ LYS A 75 -14.083 -3.218 -5.140 1.00 1.45 N ATOM 0 H LYS A 75 -16.098 2.592 -2.688 1.00 0.43 H new ATOM 0 HA LYS A 75 -16.061 -0.220 -1.807 1.00 0.39 H new ATOM 0 HB2 LYS A 75 -13.770 1.788 -2.020 1.00 0.30 H new ATOM 0 HB3 LYS A 75 -13.642 0.189 -1.313 1.00 0.30 H new ATOM 0 HG2 LYS A 75 -14.411 0.679 -4.217 1.00 0.36 H new ATOM 0 HG3 LYS A 75 -12.763 0.412 -3.684 1.00 0.36 H new ATOM 0 HD2 LYS A 75 -13.273 -1.851 -2.942 1.00 0.57 H new ATOM 0 HD3 LYS A 75 -14.997 -1.591 -3.113 1.00 0.57 H new ATOM 0 HE2 LYS A 75 -14.730 -1.248 -5.561 1.00 0.90 H new ATOM 0 HE3 LYS A 75 -12.992 -1.426 -5.414 1.00 0.90 H new ATOM 0 HZ1 LYS A 75 -14.024 -3.473 -6.146 1.00 1.45 H new ATOM 0 HZ2 LYS A 75 -13.320 -3.692 -4.617 1.00 1.45 H new ATOM 0 HZ3 LYS A 75 -15.003 -3.520 -4.760 1.00 1.45 H new ATOM 777 N ARG A 76 -16.054 0.366 0.583 1.00 0.47 N ATOM 778 CA ARG A 76 -15.906 0.565 2.012 1.00 0.51 C ATOM 779 C ARG A 76 -14.442 0.804 2.373 1.00 0.44 C ATOM 780 O ARG A 76 -13.563 0.422 1.606 1.00 0.36 O ATOM 781 CB ARG A 76 -16.367 -0.704 2.724 1.00 0.58 C ATOM 782 CG ARG A 76 -17.559 -1.492 2.152 1.00 0.81 C ATOM 783 CD ARG A 76 -18.875 -0.703 2.099 1.00 1.56 C ATOM 784 NE ARG A 76 -20.009 -1.598 1.791 1.00 1.68 N ATOM 785 CZ ARG A 76 -20.803 -2.207 2.658 1.00 2.09 C ATOM 786 NH1 ARG A 76 -20.737 -2.010 3.943 1.00 2.76 N ATOM 787 NH2 ARG A 76 -21.693 -3.056 2.236 1.00 2.62 N ATOM 0 H ARG A 76 -16.307 -0.592 0.342 1.00 0.47 H new ATOM 0 HA ARG A 76 -16.497 1.430 2.313 1.00 0.51 H new ATOM 0 HB2 ARG A 76 -15.516 -1.383 2.769 1.00 0.58 H new ATOM 0 HB3 ARG A 76 -16.614 -0.434 3.751 1.00 0.58 H new ATOM 0 HG2 ARG A 76 -17.309 -1.825 1.145 1.00 0.81 H new ATOM 0 HG3 ARG A 76 -17.710 -2.387 2.756 1.00 0.81 H new ATOM 0 HD2 ARG A 76 -19.046 -0.207 3.054 1.00 1.56 H new ATOM 0 HD3 ARG A 76 -18.806 0.078 1.342 1.00 1.56 H new ATOM 0 HE ARG A 76 -20.201 -1.765 0.803 1.00 1.68 H new ATOM 0 HH11 ARG A 76 -20.049 -1.360 4.325 1.00 2.76 H new ATOM 0 HH12 ARG A 76 -21.373 -2.505 4.568 1.00 2.76 H new ATOM 0 HH21 ARG A 76 -21.778 -3.252 1.239 1.00 2.62 H new ATOM 0 HH22 ARG A 76 -22.306 -3.526 2.902 1.00 2.62 H new ATOM 801 N THR A 77 -14.165 1.280 3.577 1.00 0.52 N ATOM 802 CA THR A 77 -12.811 1.403 4.138 1.00 0.53 C ATOM 803 C THR A 77 -12.012 0.101 4.061 1.00 0.50 C ATOM 804 O THR A 77 -10.940 0.059 3.458 1.00 0.45 O ATOM 805 CB THR A 77 -12.944 1.895 5.581 1.00 0.69 C ATOM 806 OG1 THR A 77 -13.423 3.222 5.588 1.00 0.86 O ATOM 807 CG2 THR A 77 -11.642 1.909 6.379 1.00 0.67 C ATOM 0 H THR A 77 -14.891 1.603 4.216 1.00 0.52 H new ATOM 0 HA THR A 77 -12.245 2.119 3.542 1.00 0.53 H new ATOM 0 HB THR A 77 -13.623 1.184 6.051 1.00 0.69 H new ATOM 0 HG1 THR A 77 -13.509 3.534 6.513 1.00 0.86 H new ATOM 0 HG21 THR A 77 -11.838 2.272 7.388 1.00 0.67 H new ATOM 0 HG22 THR A 77 -11.235 0.899 6.429 1.00 0.67 H new ATOM 0 HG23 THR A 77 -10.923 2.566 5.890 1.00 0.67 H new ATOM 815 N VAL A 78 -12.570 -0.992 4.579 1.00 0.57 N ATOM 816 CA VAL A 78 -11.982 -2.341 4.499 1.00 0.60 C ATOM 817 C VAL A 78 -11.774 -2.824 3.058 1.00 0.53 C ATOM 818 O VAL A 78 -10.764 -3.472 2.773 1.00 0.54 O ATOM 819 CB VAL A 78 -12.850 -3.326 5.297 1.00 0.71 C ATOM 820 CG1 VAL A 78 -14.268 -3.437 4.729 1.00 0.68 C ATOM 821 CG2 VAL A 78 -12.212 -4.714 5.393 1.00 0.88 C ATOM 0 H VAL A 78 -13.460 -0.971 5.077 1.00 0.57 H new ATOM 0 HA VAL A 78 -10.986 -2.292 4.939 1.00 0.60 H new ATOM 0 HB VAL A 78 -12.918 -2.914 6.304 1.00 0.71 H new ATOM 0 HG11 VAL A 78 -14.844 -4.144 5.325 1.00 0.68 H new ATOM 0 HG12 VAL A 78 -14.750 -2.460 4.759 1.00 0.68 H new ATOM 0 HG13 VAL A 78 -14.220 -3.786 3.698 1.00 0.68 H new ATOM 0 HG21 VAL A 78 -12.863 -5.375 5.966 1.00 0.88 H new ATOM 0 HG22 VAL A 78 -12.073 -5.121 4.391 1.00 0.88 H new ATOM 0 HG23 VAL A 78 -11.245 -4.636 5.890 1.00 0.88 H new ATOM 831 N GLN A 79 -12.682 -2.470 2.138 1.00 0.50 N ATOM 832 CA GLN A 79 -12.551 -2.825 0.720 1.00 0.50 C ATOM 833 C GLN A 79 -11.495 -1.981 -0.006 1.00 0.47 C ATOM 834 O GLN A 79 -10.771 -2.524 -0.835 1.00 0.67 O ATOM 835 CB GLN A 79 -13.897 -2.761 -0.019 1.00 0.52 C ATOM 836 CG GLN A 79 -14.897 -3.845 0.397 1.00 0.62 C ATOM 837 CD GLN A 79 -15.512 -4.545 -0.815 1.00 0.87 C ATOM 838 OE1 GLN A 79 -14.975 -5.519 -1.333 1.00 1.21 O ATOM 839 NE2 GLN A 79 -16.598 -4.054 -1.363 1.00 0.92 N ATOM 0 H GLN A 79 -13.522 -1.933 2.355 1.00 0.50 H new ATOM 0 HA GLN A 79 -12.207 -3.859 0.705 1.00 0.50 H new ATOM 0 HB2 GLN A 79 -14.347 -1.783 0.153 1.00 0.52 H new ATOM 0 HB3 GLN A 79 -13.714 -2.844 -1.090 1.00 0.52 H new ATOM 0 HG2 GLN A 79 -14.395 -4.581 1.026 1.00 0.62 H new ATOM 0 HG3 GLN A 79 -15.688 -3.398 0.999 1.00 0.62 H new ATOM 0 HE21 GLN A 79 -17.058 -3.245 -0.946 1.00 0.92 H new ATOM 0 HE22 GLN A 79 -16.982 -4.482 -2.206 1.00 0.92 H new ATOM 848 N GLN A 80 -11.340 -0.693 0.325 1.00 0.30 N ATOM 849 CA GLN A 80 -10.208 0.102 -0.156 1.00 0.27 C ATOM 850 C GLN A 80 -8.896 -0.538 0.333 1.00 0.33 C ATOM 851 O GLN A 80 -8.043 -0.862 -0.490 1.00 0.35 O ATOM 852 CB GLN A 80 -10.296 1.572 0.303 1.00 0.28 C ATOM 853 CG GLN A 80 -11.464 2.407 -0.262 1.00 0.27 C ATOM 854 CD GLN A 80 -11.443 3.868 0.204 1.00 0.41 C ATOM 855 OE1 GLN A 80 -10.630 4.286 1.017 1.00 0.42 O ATOM 856 NE2 GLN A 80 -12.320 4.710 -0.297 1.00 0.70 N ATOM 0 H GLN A 80 -11.986 -0.180 0.925 1.00 0.30 H new ATOM 0 HA GLN A 80 -10.234 0.108 -1.246 1.00 0.27 H new ATOM 0 HB2 GLN A 80 -10.364 1.585 1.391 1.00 0.28 H new ATOM 0 HB3 GLN A 80 -9.363 2.068 0.036 1.00 0.28 H new ATOM 0 HG2 GLN A 80 -11.428 2.379 -1.351 1.00 0.27 H new ATOM 0 HG3 GLN A 80 -12.407 1.950 0.038 1.00 0.27 H new ATOM 0 HE21 GLN A 80 -13.008 4.386 -0.977 1.00 0.70 H new ATOM 0 HE22 GLN A 80 -12.312 5.688 -0.006 1.00 0.70 H new ATOM 865 N HIS A 81 -8.763 -0.819 1.639 1.00 0.36 N ATOM 866 CA HIS A 81 -7.576 -1.469 2.215 1.00 0.38 C ATOM 867 C HIS A 81 -7.246 -2.815 1.549 1.00 0.37 C ATOM 868 O HIS A 81 -6.088 -3.033 1.193 1.00 0.39 O ATOM 869 CB HIS A 81 -7.749 -1.654 3.733 1.00 0.48 C ATOM 870 CG HIS A 81 -7.793 -0.372 4.529 1.00 0.52 C ATOM 871 ND1 HIS A 81 -8.532 -0.151 5.670 1.00 0.64 N ATOM 872 CD2 HIS A 81 -7.063 0.765 4.302 1.00 0.53 C ATOM 873 CE1 HIS A 81 -8.274 1.091 6.102 1.00 0.72 C ATOM 874 NE2 HIS A 81 -7.373 1.688 5.307 1.00 0.66 N ATOM 0 H HIS A 81 -9.481 -0.600 2.329 1.00 0.36 H new ATOM 0 HA HIS A 81 -6.732 -0.806 2.022 1.00 0.38 H new ATOM 0 HB2 HIS A 81 -8.670 -2.209 3.914 1.00 0.48 H new ATOM 0 HB3 HIS A 81 -6.929 -2.268 4.105 1.00 0.48 H new ATOM 0 HD2 HIS A 81 -6.369 0.922 3.489 1.00 0.53 H new ATOM 0 HE1 HIS A 81 -8.728 1.548 6.969 1.00 0.72 H new ATOM 0 HE2 HIS A 81 -6.990 2.627 5.414 1.00 0.66 H new ATOM 882 N GLN A 82 -8.228 -3.695 1.331 1.00 0.38 N ATOM 883 CA GLN A 82 -8.083 -4.979 0.636 1.00 0.39 C ATOM 884 C GLN A 82 -7.329 -4.848 -0.697 1.00 0.39 C ATOM 885 O GLN A 82 -6.391 -5.603 -0.930 1.00 0.45 O ATOM 886 CB GLN A 82 -9.479 -5.610 0.464 1.00 0.42 C ATOM 887 CG GLN A 82 -9.547 -6.819 -0.486 1.00 0.46 C ATOM 888 CD GLN A 82 -8.609 -7.972 -0.135 1.00 0.81 C ATOM 889 OE1 GLN A 82 -8.220 -8.181 1.007 1.00 1.23 O ATOM 890 NE2 GLN A 82 -8.212 -8.761 -1.105 1.00 0.91 N ATOM 0 H GLN A 82 -9.183 -3.526 1.646 1.00 0.38 H new ATOM 0 HA GLN A 82 -7.466 -5.641 1.243 1.00 0.39 H new ATOM 0 HB2 GLN A 82 -9.842 -5.919 1.444 1.00 0.42 H new ATOM 0 HB3 GLN A 82 -10.162 -4.844 0.098 1.00 0.42 H new ATOM 0 HG2 GLN A 82 -10.570 -7.194 -0.499 1.00 0.46 H new ATOM 0 HG3 GLN A 82 -9.319 -6.481 -1.497 1.00 0.46 H new ATOM 0 HE21 GLN A 82 -8.530 -8.595 -2.060 1.00 0.91 H new ATOM 0 HE22 GLN A 82 -7.585 -9.540 -0.904 1.00 0.91 H new ATOM 899 N MET A 83 -7.646 -3.860 -1.534 1.00 0.34 N ATOM 900 CA MET A 83 -6.985 -3.662 -2.838 1.00 0.34 C ATOM 901 C MET A 83 -5.491 -3.337 -2.704 1.00 0.36 C ATOM 902 O MET A 83 -4.675 -3.718 -3.539 1.00 0.47 O ATOM 903 CB MET A 83 -7.684 -2.518 -3.582 1.00 0.33 C ATOM 904 CG MET A 83 -9.166 -2.832 -3.787 1.00 0.26 C ATOM 905 SD MET A 83 -10.236 -1.548 -4.505 1.00 0.98 S ATOM 906 CE MET A 83 -9.325 -1.140 -6.014 1.00 0.45 C ATOM 0 H MET A 83 -8.369 -3.169 -1.333 1.00 0.34 H new ATOM 0 HA MET A 83 -7.064 -4.598 -3.390 1.00 0.34 H new ATOM 0 HB2 MET A 83 -7.578 -1.592 -3.017 1.00 0.33 H new ATOM 0 HB3 MET A 83 -7.204 -2.359 -4.548 1.00 0.33 H new ATOM 0 HG2 MET A 83 -9.233 -3.713 -4.425 1.00 0.26 H new ATOM 0 HG3 MET A 83 -9.583 -3.107 -2.818 1.00 0.26 H new ATOM 0 HE1 MET A 83 -9.958 -0.544 -6.672 1.00 0.45 H new ATOM 0 HE2 MET A 83 -8.432 -0.571 -5.757 1.00 0.45 H new ATOM 0 HE3 MET A 83 -9.035 -2.059 -6.524 1.00 0.45 H new ATOM 916 N VAL A 84 -5.141 -2.604 -1.649 1.00 0.34 N ATOM 917 CA VAL A 84 -3.755 -2.215 -1.286 1.00 0.35 C ATOM 918 C VAL A 84 -2.997 -3.370 -0.614 1.00 0.35 C ATOM 919 O VAL A 84 -1.789 -3.492 -0.775 1.00 0.37 O ATOM 920 CB VAL A 84 -3.740 -0.990 -0.340 1.00 0.36 C ATOM 921 CG1 VAL A 84 -2.390 -0.267 -0.304 1.00 0.35 C ATOM 922 CG2 VAL A 84 -4.767 0.076 -0.695 1.00 0.39 C ATOM 0 H VAL A 84 -5.832 -2.245 -0.990 1.00 0.34 H new ATOM 0 HA VAL A 84 -3.255 -1.957 -2.220 1.00 0.35 H new ATOM 0 HB VAL A 84 -3.972 -1.438 0.626 1.00 0.36 H new ATOM 0 HG11 VAL A 84 -2.450 0.581 0.378 1.00 0.35 H new ATOM 0 HG12 VAL A 84 -1.618 -0.955 0.039 1.00 0.35 H new ATOM 0 HG13 VAL A 84 -2.141 0.088 -1.304 1.00 0.35 H new ATOM 0 HG21 VAL A 84 -4.694 0.901 0.013 1.00 0.39 H new ATOM 0 HG22 VAL A 84 -4.575 0.445 -1.703 1.00 0.39 H new ATOM 0 HG23 VAL A 84 -5.768 -0.354 -0.650 1.00 0.39 H new ATOM 932 N ASN A 85 -3.708 -4.245 0.101 1.00 0.35 N ATOM 933 CA ASN A 85 -3.200 -5.471 0.726 1.00 0.34 C ATOM 934 C ASN A 85 -2.872 -6.533 -0.334 1.00 0.32 C ATOM 935 O ASN A 85 -1.770 -7.075 -0.386 1.00 0.30 O ATOM 936 CB ASN A 85 -4.270 -5.980 1.712 1.00 0.40 C ATOM 937 CG ASN A 85 -4.139 -5.400 3.102 1.00 0.47 C ATOM 938 OD1 ASN A 85 -3.544 -5.982 3.997 1.00 0.72 O ATOM 939 ND2 ASN A 85 -4.703 -4.240 3.308 1.00 0.40 N ATOM 0 H ASN A 85 -4.705 -4.112 0.269 1.00 0.35 H new ATOM 0 HA ASN A 85 -2.273 -5.263 1.260 1.00 0.34 H new ATOM 0 HB2 ASN A 85 -5.258 -5.739 1.319 1.00 0.40 H new ATOM 0 HB3 ASN A 85 -4.207 -7.066 1.774 1.00 0.40 H new ATOM 0 HD21 ASN A 85 -4.651 -3.804 4.229 1.00 0.40 H new ATOM 0 HD22 ASN A 85 -5.195 -3.770 2.548 1.00 0.40 H new ATOM 946 N GLN A 86 -3.809 -6.812 -1.233 1.00 0.36 N ATOM 947 CA GLN A 86 -3.690 -7.795 -2.288 1.00 0.39 C ATOM 948 C GLN A 86 -2.697 -7.404 -3.388 1.00 0.35 C ATOM 949 O GLN A 86 -2.262 -8.253 -4.164 1.00 0.49 O ATOM 950 CB GLN A 86 -5.100 -7.883 -2.842 1.00 0.61 C ATOM 951 CG GLN A 86 -5.405 -9.231 -3.453 1.00 0.70 C ATOM 952 CD GLN A 86 -5.395 -10.416 -2.486 1.00 1.66 C ATOM 953 OE1 GLN A 86 -5.685 -10.306 -1.300 1.00 3.15 O ATOM 954 NE2 GLN A 86 -5.062 -11.596 -2.953 1.00 1.92 N ATOM 0 H GLN A 86 -4.710 -6.334 -1.241 1.00 0.36 H new ATOM 0 HA GLN A 86 -3.299 -8.738 -1.907 1.00 0.39 H new ATOM 0 HB2 GLN A 86 -5.813 -7.682 -2.043 1.00 0.61 H new ATOM 0 HB3 GLN A 86 -5.239 -7.108 -3.595 1.00 0.61 H new ATOM 0 HG2 GLN A 86 -6.385 -9.181 -3.927 1.00 0.70 H new ATOM 0 HG3 GLN A 86 -4.679 -9.424 -4.243 1.00 0.70 H new ATOM 0 HE21 GLN A 86 -4.818 -11.705 -3.937 1.00 1.92 H new ATOM 0 HE22 GLN A 86 -5.047 -12.405 -2.332 1.00 1.92 H new ATOM 963 N ALA A 87 -2.304 -6.131 -3.430 1.00 0.31 N ATOM 964 CA ALA A 87 -1.275 -5.613 -4.320 1.00 0.31 C ATOM 965 C ALA A 87 0.085 -6.284 -4.099 1.00 0.30 C ATOM 966 O ALA A 87 0.768 -6.589 -5.073 1.00 0.42 O ATOM 967 CB ALA A 87 -1.171 -4.096 -4.111 1.00 0.33 C ATOM 0 H ALA A 87 -2.707 -5.414 -2.827 1.00 0.31 H new ATOM 0 HA ALA A 87 -1.561 -5.837 -5.348 1.00 0.31 H new ATOM 0 HB1 ALA A 87 -0.404 -3.690 -4.770 1.00 0.33 H new ATOM 0 HB2 ALA A 87 -2.130 -3.631 -4.340 1.00 0.33 H new ATOM 0 HB3 ALA A 87 -0.905 -3.889 -3.074 1.00 0.33 H new ATOM 973 N LEU A 88 0.459 -6.543 -2.841 1.00 0.25 N ATOM 974 CA LEU A 88 1.764 -7.129 -2.487 1.00 0.29 C ATOM 975 C LEU A 88 1.713 -8.419 -1.667 1.00 0.30 C ATOM 976 O LEU A 88 2.763 -9.001 -1.405 1.00 0.36 O ATOM 977 CB LEU A 88 2.681 -6.049 -1.901 1.00 0.32 C ATOM 978 CG LEU A 88 2.473 -5.551 -0.452 1.00 0.32 C ATOM 979 CD1 LEU A 88 1.030 -5.280 -0.045 1.00 0.34 C ATOM 980 CD2 LEU A 88 3.100 -6.490 0.568 1.00 0.32 C ATOM 0 H LEU A 88 -0.135 -6.353 -2.034 1.00 0.25 H new ATOM 0 HA LEU A 88 2.205 -7.484 -3.419 1.00 0.29 H new ATOM 0 HB2 LEU A 88 3.703 -6.421 -1.971 1.00 0.32 H new ATOM 0 HB3 LEU A 88 2.613 -5.179 -2.554 1.00 0.32 H new ATOM 0 HG LEU A 88 2.980 -4.586 -0.452 1.00 0.32 H new ATOM 0 HD11 LEU A 88 1.002 -4.936 0.989 1.00 0.34 H new ATOM 0 HD12 LEU A 88 0.607 -4.513 -0.694 1.00 0.34 H new ATOM 0 HD13 LEU A 88 0.447 -6.196 -0.138 1.00 0.34 H new ATOM 0 HD21 LEU A 88 2.930 -6.102 1.572 1.00 0.32 H new ATOM 0 HD22 LEU A 88 2.648 -7.478 0.479 1.00 0.32 H new ATOM 0 HD23 LEU A 88 4.172 -6.564 0.384 1.00 0.32 H new ATOM 992 N LYS A 89 0.517 -8.913 -1.335 1.00 0.30 N ATOM 993 CA LYS A 89 0.282 -10.162 -0.609 1.00 0.35 C ATOM 994 C LYS A 89 1.152 -11.311 -1.098 1.00 0.41 C ATOM 995 O LYS A 89 1.719 -12.059 -0.302 1.00 0.47 O ATOM 996 CB LYS A 89 -1.199 -10.517 -0.737 1.00 0.36 C ATOM 997 CG LYS A 89 -1.452 -11.922 -0.172 1.00 0.43 C ATOM 998 CD LYS A 89 -2.936 -12.175 0.068 1.00 0.64 C ATOM 999 CE LYS A 89 -3.535 -11.361 1.217 1.00 1.94 C ATOM 1000 NZ LYS A 89 -5.013 -11.407 1.212 1.00 2.20 N ATOM 0 H LYS A 89 -0.350 -8.432 -1.575 1.00 0.30 H new ATOM 0 HA LYS A 89 0.556 -10.007 0.434 1.00 0.35 H new ATOM 0 HB2 LYS A 89 -1.804 -9.786 -0.201 1.00 0.36 H new ATOM 0 HB3 LYS A 89 -1.502 -10.477 -1.783 1.00 0.36 H new ATOM 0 HG2 LYS A 89 -1.063 -12.668 -0.865 1.00 0.43 H new ATOM 0 HG3 LYS A 89 -0.907 -12.041 0.764 1.00 0.43 H new ATOM 0 HD2 LYS A 89 -3.484 -11.949 -0.847 1.00 0.64 H new ATOM 0 HD3 LYS A 89 -3.083 -13.235 0.274 1.00 0.64 H new ATOM 0 HE2 LYS A 89 -3.163 -11.745 2.167 1.00 1.94 H new ATOM 0 HE3 LYS A 89 -3.204 -10.325 1.140 1.00 1.94 H new ATOM 0 HZ1 LYS A 89 -5.381 -10.844 2.005 1.00 2.20 H new ATOM 0 HZ2 LYS A 89 -5.369 -11.017 0.316 1.00 2.20 H new ATOM 0 HZ3 LYS A 89 -5.330 -12.393 1.311 1.00 2.20 H new ATOM 1014 N GLU A 90 1.247 -11.466 -2.413 1.00 0.48 N ATOM 1015 CA GLU A 90 1.855 -12.625 -3.015 1.00 0.65 C ATOM 1016 C GLU A 90 3.396 -12.504 -3.091 1.00 0.67 C ATOM 1017 O GLU A 90 4.097 -13.455 -3.449 1.00 0.88 O ATOM 1018 CB GLU A 90 1.208 -12.791 -4.386 1.00 0.79 C ATOM 1019 CG GLU A 90 -0.205 -13.389 -4.320 1.00 0.98 C ATOM 1020 CD GLU A 90 -0.738 -13.727 -5.715 1.00 1.16 C ATOM 1021 OE1 GLU A 90 -0.281 -14.729 -6.320 1.00 2.09 O ATOM 1022 OE2 GLU A 90 -1.632 -13.017 -6.234 1.00 1.72 O ATOM 0 H GLU A 90 0.900 -10.783 -3.087 1.00 0.48 H new ATOM 0 HA GLU A 90 1.684 -13.513 -2.407 1.00 0.65 H new ATOM 0 HB2 GLU A 90 1.162 -11.820 -4.879 1.00 0.79 H new ATOM 0 HB3 GLU A 90 1.838 -13.432 -5.003 1.00 0.79 H new ATOM 0 HG2 GLU A 90 -0.191 -14.290 -3.707 1.00 0.98 H new ATOM 0 HG3 GLU A 90 -0.878 -12.682 -3.834 1.00 0.98 H new ATOM 1029 N GLU A 91 3.906 -11.323 -2.738 1.00 0.56 N ATOM 1030 CA GLU A 91 5.290 -10.868 -2.754 1.00 0.62 C ATOM 1031 C GLU A 91 5.885 -10.858 -1.332 1.00 0.63 C ATOM 1032 O GLU A 91 7.033 -11.265 -1.132 1.00 0.87 O ATOM 1033 CB GLU A 91 5.228 -9.437 -3.319 1.00 0.76 C ATOM 1034 CG GLU A 91 6.506 -8.905 -3.936 1.00 0.53 C ATOM 1035 CD GLU A 91 6.889 -9.553 -5.279 1.00 1.28 C ATOM 1036 OE1 GLU A 91 8.096 -9.527 -5.626 1.00 2.12 O ATOM 1037 OE2 GLU A 91 6.015 -10.075 -6.016 1.00 2.21 O ATOM 0 H GLU A 91 3.289 -10.585 -2.398 1.00 0.56 H new ATOM 0 HA GLU A 91 5.925 -11.524 -3.350 1.00 0.62 H new ATOM 0 HB2 GLU A 91 4.442 -9.400 -4.074 1.00 0.76 H new ATOM 0 HB3 GLU A 91 4.930 -8.764 -2.515 1.00 0.76 H new ATOM 0 HG2 GLU A 91 6.403 -7.830 -4.083 1.00 0.53 H new ATOM 0 HG3 GLU A 91 7.323 -9.053 -3.230 1.00 0.53 H new ATOM 1044 N ILE A 92 5.088 -10.402 -0.352 1.00 0.62 N ATOM 1045 CA ILE A 92 5.315 -10.354 1.102 1.00 0.66 C ATOM 1046 C ILE A 92 3.937 -10.464 1.777 1.00 0.61 C ATOM 1047 O ILE A 92 3.119 -9.567 1.622 1.00 0.69 O ATOM 1048 CB ILE A 92 5.968 -9.026 1.540 1.00 0.70 C ATOM 1049 CG1 ILE A 92 7.240 -8.748 0.717 1.00 0.92 C ATOM 1050 CG2 ILE A 92 6.247 -9.048 3.062 1.00 0.76 C ATOM 1051 CD1 ILE A 92 7.919 -7.443 1.094 1.00 1.12 C ATOM 0 H ILE A 92 4.172 -10.017 -0.583 1.00 0.62 H new ATOM 0 HA ILE A 92 5.987 -11.164 1.386 1.00 0.66 H new ATOM 0 HB ILE A 92 5.278 -8.205 1.344 1.00 0.70 H new ATOM 0 HG12 ILE A 92 7.943 -9.570 0.856 1.00 0.92 H new ATOM 0 HG13 ILE A 92 6.983 -8.724 -0.342 1.00 0.92 H new ATOM 0 HG21 ILE A 92 6.708 -8.107 3.361 1.00 0.76 H new ATOM 0 HG22 ILE A 92 5.309 -9.181 3.602 1.00 0.76 H new ATOM 0 HG23 ILE A 92 6.921 -9.872 3.297 1.00 0.76 H new ATOM 0 HD11 ILE A 92 8.808 -7.305 0.479 1.00 1.12 H new ATOM 0 HD12 ILE A 92 7.231 -6.614 0.929 1.00 1.12 H new ATOM 0 HD13 ILE A 92 8.206 -7.472 2.145 1.00 1.12 H new ATOM 1063 N LYS A 93 3.640 -11.524 2.534 1.00 0.59 N ATOM 1064 CA LYS A 93 2.272 -11.789 3.009 1.00 0.58 C ATOM 1065 C LYS A 93 1.882 -11.228 4.384 1.00 0.60 C ATOM 1066 O LYS A 93 0.753 -11.404 4.854 1.00 0.70 O ATOM 1067 CB LYS A 93 2.062 -13.302 2.975 1.00 0.69 C ATOM 1068 CG LYS A 93 2.924 -14.087 3.979 1.00 1.69 C ATOM 1069 CD LYS A 93 2.601 -15.590 4.006 1.00 1.72 C ATOM 1070 CE LYS A 93 2.919 -16.337 2.703 1.00 2.21 C ATOM 1071 NZ LYS A 93 4.375 -16.480 2.476 1.00 3.46 N ATOM 0 H LYS A 93 4.327 -12.216 2.833 1.00 0.59 H new ATOM 0 HA LYS A 93 1.613 -11.244 2.334 1.00 0.58 H new ATOM 0 HB2 LYS A 93 1.011 -13.515 3.172 1.00 0.69 H new ATOM 0 HB3 LYS A 93 2.277 -13.664 1.970 1.00 0.69 H new ATOM 0 HG2 LYS A 93 3.976 -13.952 3.729 1.00 1.69 H new ATOM 0 HG3 LYS A 93 2.778 -13.672 4.976 1.00 1.69 H new ATOM 0 HD2 LYS A 93 3.159 -16.053 4.820 1.00 1.72 H new ATOM 0 HD3 LYS A 93 1.542 -15.716 4.232 1.00 1.72 H new ATOM 0 HE2 LYS A 93 2.460 -17.325 2.732 1.00 2.21 H new ATOM 0 HE3 LYS A 93 2.474 -15.803 1.863 1.00 2.21 H new ATOM 0 HZ1 LYS A 93 4.539 -16.990 1.585 1.00 3.46 H new ATOM 0 HZ2 LYS A 93 4.812 -15.538 2.421 1.00 3.46 H new ATOM 0 HZ3 LYS A 93 4.798 -17.012 3.263 1.00 3.46 H new ATOM 1085 N GLU A 94 2.835 -10.631 5.075 1.00 0.62 N ATOM 1086 CA GLU A 94 2.862 -10.348 6.494 1.00 0.69 C ATOM 1087 C GLU A 94 2.101 -9.069 6.935 1.00 0.64 C ATOM 1088 O GLU A 94 2.519 -8.387 7.873 1.00 0.81 O ATOM 1089 CB GLU A 94 4.350 -10.331 6.855 1.00 0.88 C ATOM 1090 CG GLU A 94 5.252 -11.483 6.355 1.00 1.76 C ATOM 1091 CD GLU A 94 4.932 -12.890 6.892 1.00 2.01 C ATOM 1092 OE1 GLU A 94 5.760 -13.805 6.657 1.00 2.81 O ATOM 1093 OE2 GLU A 94 3.876 -13.115 7.528 1.00 2.99 O ATOM 0 H GLU A 94 3.684 -10.304 4.614 1.00 0.62 H new ATOM 0 HA GLU A 94 2.310 -11.111 7.043 1.00 0.69 H new ATOM 0 HB2 GLU A 94 4.770 -9.397 6.481 1.00 0.88 H new ATOM 0 HB3 GLU A 94 4.425 -10.301 7.942 1.00 0.88 H new ATOM 0 HG2 GLU A 94 5.196 -11.512 5.267 1.00 1.76 H new ATOM 0 HG3 GLU A 94 6.284 -11.245 6.614 1.00 1.76 H new ATOM 1100 N MET A 95 0.991 -8.708 6.270 1.00 0.60 N ATOM 1101 CA MET A 95 0.350 -7.376 6.366 1.00 0.71 C ATOM 1102 C MET A 95 -0.320 -7.000 7.701 1.00 0.62 C ATOM 1103 O MET A 95 -0.852 -5.893 7.832 1.00 0.77 O ATOM 1104 CB MET A 95 -0.611 -7.113 5.198 1.00 0.88 C ATOM 1105 CG MET A 95 0.101 -7.046 3.847 1.00 1.04 C ATOM 1106 SD MET A 95 0.356 -8.634 3.030 1.00 1.36 S ATOM 1107 CE MET A 95 -1.338 -9.016 2.546 1.00 1.26 C ATOM 0 H MET A 95 0.501 -9.342 5.638 1.00 0.60 H new ATOM 0 HA MET A 95 1.212 -6.712 6.310 1.00 0.71 H new ATOM 0 HB2 MET A 95 -1.363 -7.901 5.168 1.00 0.88 H new ATOM 0 HB3 MET A 95 -1.139 -6.175 5.372 1.00 0.88 H new ATOM 0 HG2 MET A 95 -0.476 -6.403 3.182 1.00 1.04 H new ATOM 0 HG3 MET A 95 1.071 -6.569 3.989 1.00 1.04 H new ATOM 0 HE1 MET A 95 -1.363 -9.981 2.041 1.00 1.26 H new ATOM 0 HE2 MET A 95 -1.970 -9.054 3.433 1.00 1.26 H new ATOM 0 HE3 MET A 95 -1.707 -8.243 1.871 1.00 1.26 H new ATOM 1117 N HIS A 96 -0.185 -7.829 8.737 1.00 0.48 N ATOM 1118 CA HIS A 96 -0.225 -7.379 10.134 1.00 0.48 C ATOM 1119 C HIS A 96 0.571 -6.076 10.347 1.00 0.57 C ATOM 1120 O HIS A 96 0.123 -5.150 11.020 1.00 0.94 O ATOM 1121 CB HIS A 96 0.332 -8.524 10.995 1.00 0.66 C ATOM 1122 CG HIS A 96 0.674 -8.140 12.412 1.00 1.64 C ATOM 1123 ND1 HIS A 96 -0.186 -7.627 13.355 1.00 3.21 N ATOM 1124 CD2 HIS A 96 1.917 -8.195 12.983 1.00 2.09 C ATOM 1125 CE1 HIS A 96 0.524 -7.349 14.461 1.00 4.26 C ATOM 1126 NE2 HIS A 96 1.816 -7.700 14.292 1.00 3.58 N ATOM 0 H HIS A 96 -0.044 -8.834 8.634 1.00 0.48 H new ATOM 0 HA HIS A 96 -1.250 -7.146 10.421 1.00 0.48 H new ATOM 0 HB2 HIS A 96 -0.400 -9.331 11.019 1.00 0.66 H new ATOM 0 HB3 HIS A 96 1.227 -8.919 10.514 1.00 0.66 H new ATOM 0 HD2 HIS A 96 2.818 -8.556 12.509 1.00 2.09 H new ATOM 0 HE1 HIS A 96 0.118 -6.907 15.359 1.00 4.26 H new ATOM 0 HE2 HIS A 96 2.567 -7.621 14.977 1.00 3.58 H new ATOM 1134 N GLY A 97 1.708 -5.975 9.666 1.00 0.43 N ATOM 1135 CA GLY A 97 2.645 -4.854 9.708 1.00 0.51 C ATOM 1136 C GLY A 97 2.179 -3.533 9.086 1.00 0.42 C ATOM 1137 O GLY A 97 2.806 -2.499 9.310 1.00 0.48 O ATOM 0 H GLY A 97 2.019 -6.713 9.035 1.00 0.43 H new ATOM 0 HA2 GLY A 97 2.901 -4.666 10.751 1.00 0.51 H new ATOM 0 HA3 GLY A 97 3.562 -5.160 9.205 1.00 0.51 H new ATOM 1141 N LEU A 98 1.126 -3.538 8.270 1.00 0.49 N ATOM 1142 CA LEU A 98 0.832 -2.422 7.362 1.00 0.55 C ATOM 1143 C LEU A 98 -0.197 -1.444 7.940 1.00 0.57 C ATOM 1144 O LEU A 98 -1.287 -1.822 8.384 1.00 0.73 O ATOM 1145 CB LEU A 98 0.465 -2.977 5.973 1.00 0.68 C ATOM 1146 CG LEU A 98 1.644 -3.738 5.343 1.00 0.74 C ATOM 1147 CD1 LEU A 98 1.487 -3.888 3.850 1.00 2.28 C ATOM 1148 CD2 LEU A 98 2.946 -2.975 5.447 1.00 1.49 C ATOM 0 H LEU A 98 0.457 -4.306 8.217 1.00 0.49 H new ATOM 0 HA LEU A 98 1.728 -1.813 7.244 1.00 0.55 H new ATOM 0 HB2 LEU A 98 -0.394 -3.642 6.061 1.00 0.68 H new ATOM 0 HB3 LEU A 98 0.168 -2.157 5.319 1.00 0.68 H new ATOM 0 HG LEU A 98 1.654 -4.686 5.881 1.00 0.74 H new ATOM 0 HD11 LEU A 98 2.342 -4.431 3.447 1.00 2.28 H new ATOM 0 HD12 LEU A 98 0.572 -4.440 3.634 1.00 2.28 H new ATOM 0 HD13 LEU A 98 1.434 -2.902 3.389 1.00 2.28 H new ATOM 0 HD21 LEU A 98 3.746 -3.556 4.987 1.00 1.49 H new ATOM 0 HD22 LEU A 98 2.850 -2.019 4.932 1.00 1.49 H new ATOM 0 HD23 LEU A 98 3.182 -2.800 6.497 1.00 1.49 H new ATOM 1160 N ARG A 99 0.175 -0.163 7.897 1.00 0.52 N ATOM 1161 CA ARG A 99 -0.593 0.997 8.377 1.00 0.57 C ATOM 1162 C ARG A 99 -1.026 1.810 7.159 1.00 0.60 C ATOM 1163 O ARG A 99 -0.281 2.665 6.684 1.00 0.74 O ATOM 1164 CB ARG A 99 0.246 1.784 9.393 1.00 0.53 C ATOM 1165 CG ARG A 99 -0.622 2.775 10.184 1.00 0.75 C ATOM 1166 CD ARG A 99 0.268 3.805 10.875 1.00 0.90 C ATOM 1167 NE ARG A 99 -0.510 4.694 11.760 1.00 1.84 N ATOM 1168 CZ ARG A 99 -0.316 5.978 12.000 1.00 2.64 C ATOM 1169 NH1 ARG A 99 0.624 6.691 11.446 1.00 2.93 N ATOM 1170 NH2 ARG A 99 -1.106 6.596 12.821 1.00 3.61 N ATOM 0 H ARG A 99 1.074 0.113 7.503 1.00 0.52 H new ATOM 0 HA ARG A 99 -1.497 0.701 8.909 1.00 0.57 H new ATOM 0 HB2 ARG A 99 0.731 1.092 10.081 1.00 0.53 H new ATOM 0 HB3 ARG A 99 1.038 2.324 8.874 1.00 0.53 H new ATOM 0 HG2 ARG A 99 -1.321 3.276 9.514 1.00 0.75 H new ATOM 0 HG3 ARG A 99 -1.218 2.241 10.924 1.00 0.75 H new ATOM 0 HD2 ARG A 99 1.034 3.292 11.457 1.00 0.90 H new ATOM 0 HD3 ARG A 99 0.785 4.402 10.123 1.00 0.90 H new ATOM 0 HE ARG A 99 -1.296 4.263 12.247 1.00 1.84 H new ATOM 0 HH11 ARG A 99 1.266 6.260 10.781 1.00 2.93 H new ATOM 0 HH12 ARG A 99 0.717 7.680 11.677 1.00 2.93 H new ATOM 0 HH21 ARG A 99 -1.868 6.091 13.274 1.00 3.61 H new ATOM 0 HH22 ARG A 99 -0.966 7.588 13.014 1.00 3.61 H new ATOM 1184 N ILE A 100 -2.177 1.446 6.599 1.00 0.47 N ATOM 1185 CA ILE A 100 -2.631 1.888 5.273 1.00 0.42 C ATOM 1186 C ILE A 100 -3.744 2.910 5.358 1.00 0.37 C ATOM 1187 O ILE A 100 -4.608 2.886 6.235 1.00 0.39 O ATOM 1188 CB ILE A 100 -3.028 0.701 4.341 1.00 0.41 C ATOM 1189 CG1 ILE A 100 -2.245 -0.614 4.572 1.00 0.44 C ATOM 1190 CG2 ILE A 100 -2.896 1.106 2.862 1.00 0.44 C ATOM 1191 CD1 ILE A 100 -2.627 -1.756 3.611 1.00 0.48 C ATOM 0 H ILE A 100 -2.838 0.822 7.061 1.00 0.47 H new ATOM 0 HA ILE A 100 -1.770 2.376 4.816 1.00 0.42 H new ATOM 0 HB ILE A 100 -4.064 0.488 4.604 1.00 0.41 H new ATOM 0 HG12 ILE A 100 -1.179 -0.411 4.471 1.00 0.44 H new ATOM 0 HG13 ILE A 100 -2.410 -0.946 5.597 1.00 0.44 H new ATOM 0 HG21 ILE A 100 -3.177 0.265 2.228 1.00 0.44 H new ATOM 0 HG22 ILE A 100 -3.553 1.951 2.656 1.00 0.44 H new ATOM 0 HG23 ILE A 100 -1.864 1.389 2.653 1.00 0.44 H new ATOM 0 HD11 ILE A 100 -2.032 -2.640 3.841 1.00 0.48 H new ATOM 0 HD12 ILE A 100 -3.685 -1.991 3.727 1.00 0.48 H new ATOM 0 HD13 ILE A 100 -2.434 -1.447 2.584 1.00 0.48 H new ATOM 1203 N PHE A 101 -3.655 3.813 4.395 1.00 0.34 N ATOM 1204 CA PHE A 101 -4.450 4.993 4.225 1.00 0.31 C ATOM 1205 C PHE A 101 -4.825 5.126 2.743 1.00 0.26 C ATOM 1206 O PHE A 101 -3.982 4.971 1.858 1.00 0.34 O ATOM 1207 CB PHE A 101 -3.558 6.130 4.705 1.00 0.47 C ATOM 1208 CG PHE A 101 -3.170 6.073 6.168 1.00 0.52 C ATOM 1209 CD1 PHE A 101 -4.115 6.384 7.161 1.00 2.18 C ATOM 1210 CD2 PHE A 101 -1.874 5.666 6.535 1.00 1.51 C ATOM 1211 CE1 PHE A 101 -3.763 6.289 8.518 1.00 2.25 C ATOM 1212 CE2 PHE A 101 -1.527 5.555 7.889 1.00 1.53 C ATOM 1213 CZ PHE A 101 -2.471 5.871 8.882 1.00 0.79 C ATOM 0 H PHE A 101 -2.960 3.720 3.654 1.00 0.34 H new ATOM 0 HA PHE A 101 -5.387 4.983 4.781 1.00 0.31 H new ATOM 0 HB2 PHE A 101 -2.648 6.135 4.105 1.00 0.47 H new ATOM 0 HB3 PHE A 101 -4.069 7.075 4.518 1.00 0.47 H new ATOM 0 HD1 PHE A 101 -5.111 6.696 6.881 1.00 2.18 H new ATOM 0 HD2 PHE A 101 -1.145 5.438 5.772 1.00 1.51 H new ATOM 0 HE1 PHE A 101 -4.485 6.537 9.282 1.00 2.25 H new ATOM 0 HE2 PHE A 101 -0.537 5.227 8.169 1.00 1.53 H new ATOM 0 HZ PHE A 101 -2.203 5.793 9.925 1.00 0.79 H new ATOM 1223 N THR A 102 -6.099 5.373 2.468 1.00 0.27 N ATOM 1224 CA THR A 102 -6.717 5.399 1.130 1.00 0.20 C ATOM 1225 C THR A 102 -7.820 6.438 1.083 1.00 0.25 C ATOM 1226 O THR A 102 -8.472 6.739 2.091 1.00 0.32 O ATOM 1227 CB THR A 102 -7.388 4.057 0.789 1.00 0.19 C ATOM 1228 OG1 THR A 102 -8.215 3.619 1.846 1.00 0.23 O ATOM 1229 CG2 THR A 102 -6.390 2.936 0.527 1.00 0.26 C ATOM 0 H THR A 102 -6.774 5.573 3.206 1.00 0.27 H new ATOM 0 HA THR A 102 -5.916 5.619 0.425 1.00 0.20 H new ATOM 0 HB THR A 102 -7.961 4.254 -0.117 1.00 0.19 H new ATOM 0 HG1 THR A 102 -9.123 3.962 1.714 1.00 0.23 H new ATOM 0 HG21 THR A 102 -6.928 2.017 0.292 1.00 0.26 H new ATOM 0 HG22 THR A 102 -5.751 3.207 -0.313 1.00 0.26 H new ATOM 0 HG23 THR A 102 -5.776 2.781 1.414 1.00 0.26 H new ATOM 1237 N SER A 103 -8.052 6.949 -0.116 1.00 0.29 N ATOM 1238 CA SER A 103 -9.102 7.911 -0.410 1.00 0.36 C ATOM 1239 C SER A 103 -9.436 7.918 -1.904 1.00 0.35 C ATOM 1240 O SER A 103 -8.813 7.214 -2.702 1.00 0.32 O ATOM 1241 CB SER A 103 -8.670 9.307 0.075 1.00 0.42 C ATOM 1242 OG SER A 103 -7.295 9.578 -0.122 1.00 0.65 O ATOM 0 H SER A 103 -7.498 6.698 -0.935 1.00 0.29 H new ATOM 0 HA SER A 103 -10.009 7.622 0.121 1.00 0.36 H new ATOM 0 HB2 SER A 103 -9.258 10.061 -0.447 1.00 0.42 H new ATOM 0 HB3 SER A 103 -8.901 9.401 1.136 1.00 0.42 H new ATOM 0 HG SER A 103 -7.191 10.464 -0.527 1.00 0.65 H new ATOM 1248 N VAL A 104 -10.414 8.727 -2.301 1.00 0.41 N ATOM 1249 CA VAL A 104 -10.798 8.928 -3.706 1.00 0.38 C ATOM 1250 C VAL A 104 -11.042 10.415 -3.986 1.00 0.37 C ATOM 1251 O VAL A 104 -11.619 11.107 -3.142 1.00 0.39 O ATOM 1252 CB VAL A 104 -12.008 8.031 -4.049 1.00 0.41 C ATOM 1253 CG1 VAL A 104 -13.231 8.271 -3.177 1.00 0.46 C ATOM 1254 CG2 VAL A 104 -12.451 8.127 -5.503 1.00 0.43 C ATOM 0 H VAL A 104 -10.976 9.274 -1.648 1.00 0.41 H new ATOM 0 HA VAL A 104 -9.984 8.626 -4.364 1.00 0.38 H new ATOM 0 HB VAL A 104 -11.620 7.032 -3.850 1.00 0.41 H new ATOM 0 HG11 VAL A 104 -14.034 7.601 -3.484 1.00 0.46 H new ATOM 0 HG12 VAL A 104 -12.978 8.080 -2.134 1.00 0.46 H new ATOM 0 HG13 VAL A 104 -13.559 9.305 -3.287 1.00 0.46 H new ATOM 0 HG21 VAL A 104 -13.305 7.469 -5.667 1.00 0.43 H new ATOM 0 HG22 VAL A 104 -12.736 9.155 -5.730 1.00 0.43 H new ATOM 0 HG23 VAL A 104 -11.630 7.826 -6.154 1.00 0.43 H new ATOM 1264 N PRO A 105 -10.595 10.945 -5.138 1.00 0.43 N ATOM 1265 CA PRO A 105 -10.885 12.318 -5.543 1.00 0.53 C ATOM 1266 C PRO A 105 -12.302 12.426 -6.119 1.00 0.61 C ATOM 1267 O PRO A 105 -12.648 11.750 -7.092 1.00 0.66 O ATOM 1268 CB PRO A 105 -9.791 12.657 -6.560 1.00 0.61 C ATOM 1269 CG PRO A 105 -9.520 11.306 -7.232 1.00 0.58 C ATOM 1270 CD PRO A 105 -9.741 10.292 -6.125 1.00 0.49 C ATOM 0 HA PRO A 105 -10.873 13.024 -4.713 1.00 0.53 H new ATOM 0 HB2 PRO A 105 -10.125 13.406 -7.278 1.00 0.61 H new ATOM 0 HB3 PRO A 105 -8.899 13.054 -6.076 1.00 0.61 H new ATOM 0 HG2 PRO A 105 -10.196 11.135 -8.070 1.00 0.58 H new ATOM 0 HG3 PRO A 105 -8.505 11.253 -7.625 1.00 0.58 H new ATOM 0 HD2 PRO A 105 -10.214 9.390 -6.513 1.00 0.49 H new ATOM 0 HD3 PRO A 105 -8.793 9.989 -5.680 1.00 0.49 H new