USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 30:sc= 1.14 USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 1.14 F(o=0.66,f=2.3) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.342 K(o=-0.34,f=-3.7!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 1.02 F(o=-2.7,f=2.3) USER MOD Set 3.2: A 35 THR OG1 : rot -160:sc= 1.23 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -162:sc= -0.0411 (180deg=-0.173) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.18 F(o=-2.8,f=-1.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -156:sc= 2.1 (180deg=0.486!) USER MOD Single : A 31 MET CE :methyl -177:sc= -0.0154 (180deg=-0.0307) USER MOD Single : A 38 ASN : amide:sc= 1.11 K(o=1.1,f=-0.15) USER MOD Single : A 45 THR OG1 : rot 72:sc= 1.21 USER MOD Single : A 47 ASN : amide:sc= -0.249 K(o=-0.25,f=-4.8!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -160:sc= -0.831 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.429 X(o=-0.43,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.368 3.524 -15.567 1.00 0.33 N ATOM 66 CA GLN A 5 2.109 3.327 -14.153 1.00 0.27 C ATOM 67 C GLN A 5 0.614 3.222 -13.880 1.00 0.29 C ATOM 68 O GLN A 5 -0.198 3.582 -14.732 1.00 0.35 O ATOM 69 CB GLN A 5 2.754 4.465 -13.360 1.00 0.23 C ATOM 70 CG GLN A 5 2.149 5.848 -13.648 1.00 0.25 C ATOM 71 CD GLN A 5 3.000 6.947 -13.025 1.00 0.41 C ATOM 72 OE1 GLN A 5 3.521 6.697 -11.830 1.00 0.79 O flip ATOM 73 NE2 GLN A 5 3.206 8.002 -13.614 1.00 0.47 N flip ATOM 0 HA GLN A 5 2.552 2.385 -13.831 1.00 0.27 H new ATOM 0 HB2 GLN A 5 2.658 4.252 -12.295 1.00 0.23 H new ATOM 0 HB3 GLN A 5 3.820 4.492 -13.585 1.00 0.23 H new ATOM 0 HG2 GLN A 5 2.078 6.002 -14.725 1.00 0.25 H new ATOM 0 HG3 GLN A 5 1.135 5.897 -13.251 1.00 0.25 H new ATOM 0 HE21 GLN A 5 2.791 8.163 -14.532 1.00 0.47 H new ATOM 0 HE22 GLN A 5 3.793 8.719 -13.187 1.00 0.47 H new ATOM 82 N LYS A 6 0.237 2.759 -12.685 1.00 0.28 N ATOM 83 CA LYS A 6 -1.162 2.755 -12.298 1.00 0.30 C ATOM 84 C LYS A 6 -1.328 2.824 -10.786 1.00 0.31 C ATOM 85 O LYS A 6 -0.420 2.488 -10.026 1.00 0.34 O ATOM 86 CB LYS A 6 -1.886 1.517 -12.861 1.00 0.33 C ATOM 87 CG LYS A 6 -2.633 1.844 -14.161 1.00 0.56 C ATOM 88 CD LYS A 6 -3.895 0.990 -14.302 1.00 1.04 C ATOM 89 CE LYS A 6 -4.629 1.376 -15.594 1.00 1.71 C ATOM 90 NZ LYS A 6 -6.075 1.102 -15.505 1.00 2.54 N ATOM 0 H LYS A 6 0.877 2.388 -11.982 1.00 0.28 H new ATOM 0 HA LYS A 6 -1.617 3.649 -12.725 1.00 0.30 H new ATOM 0 HB2 LYS A 6 -1.162 0.724 -13.046 1.00 0.33 H new ATOM 0 HB3 LYS A 6 -2.591 1.139 -12.121 1.00 0.33 H new ATOM 0 HG2 LYS A 6 -2.902 2.900 -14.174 1.00 0.56 H new ATOM 0 HG3 LYS A 6 -1.977 1.672 -15.014 1.00 0.56 H new ATOM 0 HD2 LYS A 6 -3.632 -0.068 -14.322 1.00 1.04 H new ATOM 0 HD3 LYS A 6 -4.547 1.140 -13.441 1.00 1.04 H new ATOM 0 HE2 LYS A 6 -4.472 2.435 -15.799 1.00 1.71 H new ATOM 0 HE3 LYS A 6 -4.205 0.823 -16.432 1.00 1.71 H new ATOM 0 HZ1 LYS A 6 -6.536 1.376 -16.396 1.00 2.54 H new ATOM 0 HZ2 LYS A 6 -6.226 0.087 -15.335 1.00 2.54 H new ATOM 0 HZ3 LYS A 6 -6.484 1.649 -14.721 1.00 2.54 H new ATOM 104 N GLU A 7 -2.534 3.254 -10.407 1.00 0.33 N ATOM 105 CA GLU A 7 -3.099 3.240 -9.076 1.00 0.34 C ATOM 106 C GLU A 7 -3.724 1.866 -8.834 1.00 0.35 C ATOM 107 O GLU A 7 -4.564 1.424 -9.620 1.00 0.60 O ATOM 108 CB GLU A 7 -4.140 4.372 -8.958 1.00 0.41 C ATOM 109 CG GLU A 7 -5.018 4.583 -10.208 1.00 0.54 C ATOM 110 CD GLU A 7 -6.115 5.615 -9.977 1.00 1.12 C ATOM 111 OE1 GLU A 7 -5.918 6.476 -9.093 1.00 2.16 O ATOM 112 OE2 GLU A 7 -7.122 5.530 -10.714 1.00 1.94 O ATOM 0 H GLU A 7 -3.184 3.651 -11.085 1.00 0.33 H new ATOM 0 HA GLU A 7 -2.334 3.411 -8.319 1.00 0.34 H new ATOM 0 HB2 GLU A 7 -4.789 4.161 -8.108 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -3.618 5.303 -8.737 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -4.391 4.903 -11.040 1.00 0.54 H new ATOM 0 HG3 GLU A 7 -5.470 3.634 -10.496 1.00 0.54 H new ATOM 119 N ILE A 8 -3.318 1.188 -7.761 1.00 0.31 N ATOM 120 CA ILE A 8 -4.071 0.089 -7.179 1.00 0.28 C ATOM 121 C ILE A 8 -4.737 0.628 -5.916 1.00 0.29 C ATOM 122 O ILE A 8 -4.157 1.485 -5.246 1.00 0.41 O ATOM 123 CB ILE A 8 -3.129 -1.095 -6.888 1.00 0.32 C ATOM 124 CG1 ILE A 8 -3.863 -2.440 -6.878 1.00 0.62 C ATOM 125 CG2 ILE A 8 -2.366 -0.922 -5.574 1.00 0.41 C ATOM 126 CD1 ILE A 8 -4.062 -2.914 -8.316 1.00 1.20 C ATOM 0 H ILE A 8 -2.448 1.392 -7.270 1.00 0.31 H new ATOM 0 HA ILE A 8 -4.836 -0.287 -7.859 1.00 0.28 H new ATOM 0 HB ILE A 8 -2.412 -1.100 -7.709 1.00 0.32 H new ATOM 0 HG12 ILE A 8 -3.289 -3.177 -6.316 1.00 0.62 H new ATOM 0 HG13 ILE A 8 -4.827 -2.338 -6.379 1.00 0.62 H new ATOM 0 HG21 ILE A 8 -1.716 -1.782 -5.415 1.00 0.41 H new ATOM 0 HG22 ILE A 8 -1.763 -0.015 -5.620 1.00 0.41 H new ATOM 0 HG23 ILE A 8 -3.075 -0.845 -4.749 1.00 0.41 H new ATOM 0 HD11 ILE A 8 -4.584 -3.871 -8.315 1.00 1.20 H new ATOM 0 HD12 ILE A 8 -4.653 -2.179 -8.863 1.00 1.20 H new ATOM 0 HD13 ILE A 8 -3.091 -3.031 -8.798 1.00 1.20 H new ATOM 138 N ALA A 9 -5.918 0.107 -5.584 1.00 0.24 N ATOM 139 CA ALA A 9 -6.631 0.396 -4.349 1.00 0.27 C ATOM 140 C ALA A 9 -7.106 -0.928 -3.770 1.00 0.27 C ATOM 141 O ALA A 9 -7.684 -1.722 -4.508 1.00 0.31 O ATOM 142 CB ALA A 9 -7.813 1.328 -4.627 1.00 0.34 C ATOM 0 H ALA A 9 -6.416 -0.547 -6.188 1.00 0.24 H new ATOM 0 HA ALA A 9 -5.979 0.901 -3.636 1.00 0.27 H new ATOM 0 HB1 ALA A 9 -8.339 1.537 -3.695 1.00 0.34 H new ATOM 0 HB2 ALA A 9 -7.447 2.262 -5.055 1.00 0.34 H new ATOM 0 HB3 ALA A 9 -8.496 0.850 -5.329 1.00 0.34 H new ATOM 148 N MET A 10 -6.833 -1.186 -2.489 1.00 0.27 N ATOM 149 CA MET A 10 -7.202 -2.440 -1.849 1.00 0.28 C ATOM 150 C MET A 10 -7.332 -2.232 -0.335 1.00 0.28 C ATOM 151 O MET A 10 -6.961 -1.178 0.191 1.00 0.31 O ATOM 152 CB MET A 10 -6.172 -3.513 -2.208 1.00 0.35 C ATOM 153 CG MET A 10 -4.769 -3.158 -1.716 1.00 0.45 C ATOM 154 SD MET A 10 -3.494 -4.358 -2.171 1.00 1.66 S ATOM 155 CE MET A 10 -2.130 -3.259 -2.584 1.00 1.45 C ATOM 0 H MET A 10 -6.352 -0.531 -1.873 1.00 0.27 H new ATOM 0 HA MET A 10 -8.172 -2.781 -2.210 1.00 0.28 H new ATOM 0 HB2 MET A 10 -6.477 -4.465 -1.774 1.00 0.35 H new ATOM 0 HB3 MET A 10 -6.152 -3.647 -3.290 1.00 0.35 H new ATOM 0 HG2 MET A 10 -4.492 -2.183 -2.116 1.00 0.45 H new ATOM 0 HG3 MET A 10 -4.791 -3.063 -0.630 1.00 0.45 H new ATOM 0 HE1 MET A 10 -1.393 -3.801 -3.177 1.00 1.45 H new ATOM 0 HE2 MET A 10 -2.506 -2.412 -3.158 1.00 1.45 H new ATOM 0 HE3 MET A 10 -1.664 -2.897 -1.667 1.00 1.45 H new ATOM 165 N GLN A 11 -7.861 -3.242 0.359 1.00 0.28 N ATOM 166 CA GLN A 11 -8.172 -3.186 1.779 1.00 0.27 C ATOM 167 C GLN A 11 -7.024 -3.812 2.560 1.00 0.28 C ATOM 168 O GLN A 11 -6.371 -4.739 2.077 1.00 0.40 O ATOM 169 CB GLN A 11 -9.493 -3.896 2.125 1.00 0.31 C ATOM 170 CG GLN A 11 -10.715 -3.433 1.319 1.00 0.58 C ATOM 171 CD GLN A 11 -10.638 -3.756 -0.173 1.00 1.25 C ATOM 172 OE1 GLN A 11 -10.100 -4.923 -0.525 1.00 3.09 O flip ATOM 173 NE2 GLN A 11 -11.029 -2.949 -1.007 1.00 0.71 N flip ATOM 0 H GLN A 11 -8.088 -4.141 -0.066 1.00 0.28 H new ATOM 0 HA GLN A 11 -8.298 -2.139 2.053 1.00 0.27 H new ATOM 0 HB2 GLN A 11 -9.362 -4.967 1.972 1.00 0.31 H new ATOM 0 HB3 GLN A 11 -9.700 -3.748 3.185 1.00 0.31 H new ATOM 0 HG2 GLN A 11 -11.609 -3.899 1.735 1.00 0.58 H new ATOM 0 HG3 GLN A 11 -10.830 -2.356 1.441 1.00 0.58 H new ATOM 0 HE21 GLN A 11 -11.437 -2.063 -0.708 1.00 0.71 H new ATOM 0 HE22 GLN A 11 -10.947 -3.163 -2.001 1.00 0.71 H new ATOM 182 N VAL A 12 -6.799 -3.313 3.775 1.00 0.32 N ATOM 183 CA VAL A 12 -5.758 -3.799 4.670 1.00 0.34 C ATOM 184 C VAL A 12 -6.384 -4.258 5.978 1.00 0.34 C ATOM 185 O VAL A 12 -7.495 -3.847 6.303 1.00 0.54 O ATOM 186 CB VAL A 12 -4.680 -2.724 4.915 1.00 0.46 C ATOM 187 CG1 VAL A 12 -3.297 -3.363 4.955 1.00 0.61 C ATOM 188 CG2 VAL A 12 -4.638 -1.650 3.824 1.00 0.43 C ATOM 0 H VAL A 12 -7.346 -2.547 4.168 1.00 0.32 H new ATOM 0 HA VAL A 12 -5.261 -4.647 4.200 1.00 0.34 H new ATOM 0 HB VAL A 12 -4.945 -2.258 5.864 1.00 0.46 H new ATOM 0 HG11 VAL A 12 -2.545 -2.593 5.129 1.00 0.61 H new ATOM 0 HG12 VAL A 12 -3.258 -4.096 5.761 1.00 0.61 H new ATOM 0 HG13 VAL A 12 -3.097 -3.857 4.004 1.00 0.61 H new ATOM 0 HG21 VAL A 12 -3.858 -0.925 4.057 1.00 0.43 H new ATOM 0 HG22 VAL A 12 -4.424 -2.116 2.862 1.00 0.43 H new ATOM 0 HG23 VAL A 12 -5.602 -1.143 3.775 1.00 0.43 H new ATOM 198 N SER A 13 -5.664 -5.082 6.742 1.00 0.35 N ATOM 199 CA SER A 13 -6.009 -5.334 8.129 1.00 0.59 C ATOM 200 C SER A 13 -5.200 -4.391 9.023 1.00 0.95 C ATOM 201 O SER A 13 -4.073 -4.041 8.676 1.00 1.38 O ATOM 202 CB SER A 13 -5.688 -6.790 8.441 1.00 1.10 C ATOM 203 OG SER A 13 -6.389 -7.228 9.588 1.00 1.37 O ATOM 0 H SER A 13 -4.838 -5.584 6.416 1.00 0.35 H new ATOM 0 HA SER A 13 -7.069 -5.154 8.310 1.00 0.59 H new ATOM 0 HB2 SER A 13 -5.952 -7.415 7.588 1.00 1.10 H new ATOM 0 HB3 SER A 13 -4.616 -6.904 8.600 1.00 1.10 H new ATOM 0 HG SER A 13 -6.169 -8.166 9.768 1.00 1.37 H new ATOM 299 N ALA A 22 -1.622 4.592 7.077 1.00 0.52 N ATOM 300 CA ALA A 22 -0.671 5.574 6.611 1.00 0.42 C ATOM 301 C ALA A 22 0.752 5.016 6.670 1.00 0.48 C ATOM 302 O ALA A 22 1.472 5.129 5.687 1.00 0.42 O ATOM 303 CB ALA A 22 -0.825 6.843 7.445 1.00 0.44 C ATOM 0 HA ALA A 22 -0.868 5.819 5.567 1.00 0.42 H new ATOM 0 HB1 ALA A 22 -0.112 7.592 7.102 1.00 0.44 H new ATOM 0 HB2 ALA A 22 -1.838 7.230 7.335 1.00 0.44 H new ATOM 0 HB3 ALA A 22 -0.635 6.614 8.494 1.00 0.44 H new ATOM 309 N ARG A 23 1.178 4.431 7.794 1.00 0.60 N ATOM 310 CA ARG A 23 2.506 3.835 7.930 1.00 0.65 C ATOM 311 C ARG A 23 2.703 2.682 6.948 1.00 0.61 C ATOM 312 O ARG A 23 3.714 2.661 6.240 1.00 0.60 O ATOM 313 CB ARG A 23 2.766 3.412 9.384 1.00 0.73 C ATOM 314 CG ARG A 23 3.043 4.639 10.265 1.00 0.73 C ATOM 315 CD ARG A 23 4.497 5.113 10.141 1.00 1.16 C ATOM 316 NE ARG A 23 4.631 6.515 10.570 1.00 1.83 N ATOM 317 CZ ARG A 23 5.706 7.287 10.340 1.00 2.79 C ATOM 318 NH1 ARG A 23 6.802 6.755 9.787 1.00 3.38 N ATOM 319 NH2 ARG A 23 5.674 8.588 10.651 1.00 3.71 N ATOM 0 H ARG A 23 0.608 4.359 8.637 1.00 0.60 H new ATOM 0 HA ARG A 23 3.248 4.592 7.674 1.00 0.65 H new ATOM 0 HB2 ARG A 23 1.903 2.868 9.770 1.00 0.73 H new ATOM 0 HB3 ARG A 23 3.616 2.731 9.423 1.00 0.73 H new ATOM 0 HG2 ARG A 23 2.371 5.449 9.981 1.00 0.73 H new ATOM 0 HG3 ARG A 23 2.828 4.396 11.305 1.00 0.73 H new ATOM 0 HD2 ARG A 23 5.143 4.479 10.748 1.00 1.16 H new ATOM 0 HD3 ARG A 23 4.830 5.011 9.108 1.00 1.16 H new ATOM 0 HE ARG A 23 3.851 6.930 11.079 1.00 1.83 H new ATOM 0 HH11 ARG A 23 6.820 5.765 9.541 1.00 3.38 H new ATOM 0 HH12 ARG A 23 7.619 7.339 9.611 1.00 3.38 H new ATOM 0 HH21 ARG A 23 4.833 8.993 11.063 1.00 3.71 H new ATOM 0 HH22 ARG A 23 6.490 9.174 10.476 1.00 3.71 H new ATOM 333 N ILE A 24 1.733 1.763 6.891 1.00 0.61 N ATOM 334 CA ILE A 24 1.674 0.676 5.919 1.00 0.66 C ATOM 335 C ILE A 24 2.065 1.233 4.547 1.00 0.54 C ATOM 336 O ILE A 24 3.094 0.851 3.984 1.00 0.54 O ATOM 337 CB ILE A 24 0.239 0.081 5.930 1.00 0.67 C ATOM 338 CG1 ILE A 24 -0.035 -0.777 7.173 1.00 0.88 C ATOM 339 CG2 ILE A 24 -0.177 -0.718 4.682 1.00 1.14 C ATOM 340 CD1 ILE A 24 -1.534 -1.008 7.445 1.00 0.81 C ATOM 0 H ILE A 24 0.947 1.759 7.540 1.00 0.61 H new ATOM 0 HA ILE A 24 2.369 -0.127 6.165 1.00 0.66 H new ATOM 0 HB ILE A 24 -0.376 0.981 5.941 1.00 0.67 H new ATOM 0 HG12 ILE A 24 0.457 -1.742 7.054 1.00 0.88 H new ATOM 0 HG13 ILE A 24 0.414 -0.296 8.042 1.00 0.88 H new ATOM 0 HG21 ILE A 24 -1.197 -1.082 4.806 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -0.126 -0.074 3.804 1.00 1.14 H new ATOM 0 HG23 ILE A 24 0.497 -1.564 4.550 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -1.651 -1.622 8.338 1.00 0.81 H new ATOM 0 HD12 ILE A 24 -2.028 -0.048 7.597 1.00 0.81 H new ATOM 0 HD13 ILE A 24 -1.984 -1.517 6.593 1.00 0.81 H new ATOM 352 N GLU A 25 1.277 2.175 4.026 1.00 0.44 N ATOM 353 CA GLU A 25 1.526 2.648 2.675 1.00 0.31 C ATOM 354 C GLU A 25 2.761 3.545 2.583 1.00 0.29 C ATOM 355 O GLU A 25 3.430 3.570 1.557 1.00 0.35 O ATOM 356 CB GLU A 25 0.288 3.324 2.081 1.00 0.35 C ATOM 357 CG GLU A 25 -0.084 2.671 0.730 1.00 0.37 C ATOM 358 CD GLU A 25 -0.564 1.224 0.801 1.00 1.31 C ATOM 359 OE1 GLU A 25 -0.612 0.680 1.923 1.00 2.56 O ATOM 360 OE2 GLU A 25 -0.863 0.685 -0.285 1.00 2.05 O ATOM 0 H GLU A 25 0.488 2.610 4.504 1.00 0.44 H new ATOM 0 HA GLU A 25 1.742 1.767 2.071 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.548 3.241 2.775 1.00 0.35 H new ATOM 0 HB3 GLU A 25 0.479 4.388 1.938 1.00 0.35 H new ATOM 0 HG2 GLU A 25 -0.865 3.270 0.261 1.00 0.37 H new ATOM 0 HG3 GLU A 25 0.787 2.713 0.076 1.00 0.37 H new ATOM 367 N LYS A 26 3.069 4.323 3.622 1.00 0.33 N ATOM 368 CA LYS A 26 4.232 5.192 3.641 1.00 0.36 C ATOM 369 C LYS A 26 5.503 4.385 3.406 1.00 0.30 C ATOM 370 O LYS A 26 6.403 4.855 2.711 1.00 0.35 O ATOM 371 CB LYS A 26 4.299 5.945 4.970 1.00 0.48 C ATOM 372 CG LYS A 26 3.448 7.223 4.962 1.00 0.61 C ATOM 373 CD LYS A 26 4.280 8.380 4.385 1.00 0.76 C ATOM 374 CE LYS A 26 3.494 9.693 4.260 1.00 0.83 C ATOM 375 NZ LYS A 26 3.036 10.216 5.564 1.00 2.10 N ATOM 0 H LYS A 26 2.512 4.363 4.475 1.00 0.33 H new ATOM 0 HA LYS A 26 4.144 5.921 2.836 1.00 0.36 H new ATOM 0 HB2 LYS A 26 3.959 5.291 5.773 1.00 0.48 H new ATOM 0 HB3 LYS A 26 5.336 6.203 5.186 1.00 0.48 H new ATOM 0 HG2 LYS A 26 2.549 7.072 4.364 1.00 0.61 H new ATOM 0 HG3 LYS A 26 3.121 7.463 5.974 1.00 0.61 H new ATOM 0 HD2 LYS A 26 5.150 8.545 5.021 1.00 0.76 H new ATOM 0 HD3 LYS A 26 4.654 8.094 3.402 1.00 0.76 H new ATOM 0 HE2 LYS A 26 4.121 10.441 3.774 1.00 0.83 H new ATOM 0 HE3 LYS A 26 2.630 9.533 3.615 1.00 0.83 H new ATOM 0 HZ1 LYS A 26 2.512 11.102 5.418 1.00 2.10 H new ATOM 0 HZ2 LYS A 26 2.414 9.517 6.019 1.00 2.10 H new ATOM 0 HZ3 LYS A 26 3.859 10.397 6.174 1.00 2.10 H new ATOM 389 N GLY A 27 5.574 3.170 3.958 1.00 0.28 N ATOM 390 CA GLY A 27 6.642 2.255 3.594 1.00 0.30 C ATOM 391 C GLY A 27 6.681 2.054 2.078 1.00 0.35 C ATOM 392 O GLY A 27 7.725 2.228 1.450 1.00 0.47 O ATOM 0 H GLY A 27 4.914 2.808 4.646 1.00 0.28 H new ATOM 0 HA2 GLY A 27 7.599 2.647 3.940 1.00 0.30 H new ATOM 0 HA3 GLY A 27 6.492 1.296 4.090 1.00 0.30 H new ATOM 396 N LEU A 28 5.536 1.734 1.469 1.00 0.31 N ATOM 397 CA LEU A 28 5.462 1.561 0.026 1.00 0.36 C ATOM 398 C LEU A 28 5.804 2.843 -0.724 1.00 0.40 C ATOM 399 O LEU A 28 6.388 2.766 -1.795 1.00 0.48 O ATOM 400 CB LEU A 28 4.102 1.032 -0.404 1.00 0.35 C ATOM 401 CG LEU A 28 3.777 -0.332 0.204 1.00 0.34 C ATOM 402 CD1 LEU A 28 2.341 -0.646 -0.211 1.00 0.36 C ATOM 403 CD2 LEU A 28 4.785 -1.418 -0.212 1.00 0.39 C ATOM 0 H LEU A 28 4.652 1.591 1.957 1.00 0.31 H new ATOM 0 HA LEU A 28 6.214 0.817 -0.238 1.00 0.36 H new ATOM 0 HB2 LEU A 28 3.331 1.746 -0.115 1.00 0.35 H new ATOM 0 HB3 LEU A 28 4.074 0.956 -1.491 1.00 0.35 H new ATOM 0 HG LEU A 28 3.861 -0.310 1.291 1.00 0.34 H new ATOM 0 HD11 LEU A 28 2.048 -1.614 0.195 1.00 0.36 H new ATOM 0 HD12 LEU A 28 1.674 0.126 0.174 1.00 0.36 H new ATOM 0 HD13 LEU A 28 2.274 -0.674 -1.299 1.00 0.36 H new ATOM 0 HD21 LEU A 28 4.508 -2.367 0.247 1.00 0.39 H new ATOM 0 HD22 LEU A 28 4.778 -1.524 -1.297 1.00 0.39 H new ATOM 0 HD23 LEU A 28 5.784 -1.133 0.118 1.00 0.39 H new ATOM 415 N LYS A 29 5.507 4.020 -0.169 1.00 0.39 N ATOM 416 CA LYS A 29 5.879 5.303 -0.760 1.00 0.55 C ATOM 417 C LYS A 29 7.413 5.440 -0.846 1.00 0.65 C ATOM 418 O LYS A 29 7.897 6.325 -1.549 1.00 0.84 O ATOM 419 CB LYS A 29 5.135 6.459 -0.065 1.00 0.64 C ATOM 420 CG LYS A 29 5.544 7.866 -0.545 1.00 0.95 C ATOM 421 CD LYS A 29 4.620 9.002 -0.051 1.00 1.47 C ATOM 422 CE LYS A 29 3.142 8.632 -0.243 1.00 1.69 C ATOM 423 NZ LYS A 29 2.208 9.774 -0.361 1.00 2.62 N ATOM 0 H LYS A 29 4.997 4.108 0.710 1.00 0.39 H new ATOM 0 HA LYS A 29 5.546 5.354 -1.797 1.00 0.55 H new ATOM 0 HB2 LYS A 29 4.064 6.332 -0.224 1.00 0.64 H new ATOM 0 HB3 LYS A 29 5.308 6.391 1.009 1.00 0.64 H new ATOM 0 HG2 LYS A 29 6.561 8.070 -0.210 1.00 0.95 H new ATOM 0 HG3 LYS A 29 5.560 7.875 -1.635 1.00 0.95 H new ATOM 0 HD2 LYS A 29 4.815 9.202 1.003 1.00 1.47 H new ATOM 0 HD3 LYS A 29 4.843 9.920 -0.596 1.00 1.47 H new ATOM 0 HE2 LYS A 29 3.053 8.019 -1.140 1.00 1.69 H new ATOM 0 HE3 LYS A 29 2.828 8.014 0.598 1.00 1.69 H new ATOM 0 HZ1 LYS A 29 1.253 9.471 -0.083 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 2.522 10.545 0.262 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 2.192 10.109 -1.345 1.00 2.62 H new ATOM 437 N ARG A 30 8.182 4.605 -0.130 1.00 0.58 N ATOM 438 CA ARG A 30 9.631 4.493 -0.301 1.00 0.68 C ATOM 439 C ARG A 30 10.068 3.336 -1.227 1.00 0.57 C ATOM 440 O ARG A 30 11.266 3.194 -1.463 1.00 0.61 O ATOM 441 CB ARG A 30 10.304 4.376 1.083 1.00 0.85 C ATOM 442 CG ARG A 30 10.890 5.713 1.568 1.00 1.18 C ATOM 443 CD ARG A 30 9.839 6.607 2.250 1.00 1.70 C ATOM 444 NE ARG A 30 9.731 7.946 1.645 1.00 2.89 N ATOM 445 CZ ARG A 30 10.666 8.911 1.697 1.00 3.33 C ATOM 446 NH1 ARG A 30 11.879 8.639 2.190 1.00 3.45 N ATOM 447 NH2 ARG A 30 10.382 10.144 1.261 1.00 4.50 N ATOM 0 H ARG A 30 7.808 3.985 0.589 1.00 0.58 H new ATOM 0 HA ARG A 30 9.961 5.402 -0.804 1.00 0.68 H new ATOM 0 HB2 ARG A 30 9.574 4.018 1.809 1.00 0.85 H new ATOM 0 HB3 ARG A 30 11.098 3.631 1.035 1.00 0.85 H new ATOM 0 HG2 ARG A 30 11.703 5.517 2.267 1.00 1.18 H new ATOM 0 HG3 ARG A 30 11.320 6.246 0.720 1.00 1.18 H new ATOM 0 HD2 ARG A 30 8.868 6.115 2.202 1.00 1.70 H new ATOM 0 HD3 ARG A 30 10.091 6.712 3.305 1.00 1.70 H new ATOM 0 HE ARG A 30 8.870 8.160 1.142 1.00 2.89 H new ATOM 0 HH11 ARG A 30 12.094 7.700 2.526 1.00 3.45 H new ATOM 0 HH12 ARG A 30 12.589 9.370 2.230 1.00 3.45 H new ATOM 0 HH21 ARG A 30 9.456 10.353 0.889 1.00 4.50 H new ATOM 0 HH22 ARG A 30 11.092 10.875 1.301 1.00 4.50 H new ATOM 461 N MET A 31 9.164 2.496 -1.748 1.00 0.50 N ATOM 462 CA MET A 31 9.556 1.353 -2.577 1.00 0.43 C ATOM 463 C MET A 31 10.002 1.793 -3.980 1.00 0.30 C ATOM 464 O MET A 31 9.379 2.667 -4.584 1.00 0.28 O ATOM 465 CB MET A 31 8.427 0.314 -2.660 1.00 0.44 C ATOM 466 CG MET A 31 8.371 -0.519 -1.375 1.00 0.59 C ATOM 467 SD MET A 31 9.719 -1.709 -1.169 1.00 1.25 S ATOM 468 CE MET A 31 9.245 -2.984 -2.359 1.00 2.10 C ATOM 0 H MET A 31 8.158 2.588 -1.609 1.00 0.50 H new ATOM 0 HA MET A 31 10.413 0.883 -2.094 1.00 0.43 H new ATOM 0 HB2 MET A 31 7.473 0.817 -2.817 1.00 0.44 H new ATOM 0 HB3 MET A 31 8.588 -0.339 -3.518 1.00 0.44 H new ATOM 0 HG2 MET A 31 8.372 0.159 -0.521 1.00 0.59 H new ATOM 0 HG3 MET A 31 7.424 -1.059 -1.352 1.00 0.59 H new ATOM 0 HE1 MET A 31 9.953 -3.811 -2.308 1.00 2.10 H new ATOM 0 HE2 MET A 31 8.245 -3.348 -2.123 1.00 2.10 H new ATOM 0 HE3 MET A 31 9.250 -2.563 -3.365 1.00 2.10 H new ATOM 478 N PRO A 32 11.073 1.188 -4.521 1.00 0.32 N ATOM 479 CA PRO A 32 11.681 1.610 -5.772 1.00 0.33 C ATOM 480 C PRO A 32 10.764 1.302 -6.958 1.00 0.33 C ATOM 481 O PRO A 32 10.864 0.225 -7.527 1.00 0.47 O ATOM 482 CB PRO A 32 12.993 0.822 -5.861 1.00 0.49 C ATOM 483 CG PRO A 32 12.686 -0.463 -5.089 1.00 0.52 C ATOM 484 CD PRO A 32 11.786 0.046 -3.966 1.00 0.46 C ATOM 0 HA PRO A 32 11.854 2.686 -5.802 1.00 0.33 H new ATOM 0 HB2 PRO A 32 13.268 0.614 -6.895 1.00 0.49 H new ATOM 0 HB3 PRO A 32 13.823 1.371 -5.415 1.00 0.49 H new ATOM 0 HG2 PRO A 32 12.182 -1.202 -5.712 1.00 0.52 H new ATOM 0 HG3 PRO A 32 13.591 -0.934 -4.705 1.00 0.52 H new ATOM 0 HD2 PRO A 32 11.092 -0.728 -3.639 1.00 0.46 H new ATOM 0 HD3 PRO A 32 12.373 0.336 -3.095 1.00 0.46 H new ATOM 492 N GLY A 33 9.895 2.246 -7.327 1.00 0.27 N ATOM 493 CA GLY A 33 8.957 2.135 -8.439 1.00 0.27 C ATOM 494 C GLY A 33 7.572 2.647 -8.051 1.00 0.25 C ATOM 495 O GLY A 33 6.710 2.801 -8.914 1.00 0.31 O ATOM 0 H GLY A 33 9.825 3.140 -6.840 1.00 0.27 H new ATOM 0 HA2 GLY A 33 9.331 2.703 -9.291 1.00 0.27 H new ATOM 0 HA3 GLY A 33 8.887 1.094 -8.755 1.00 0.27 H new ATOM 499 N VAL A 34 7.338 2.938 -6.766 1.00 0.22 N ATOM 500 CA VAL A 34 6.187 3.723 -6.356 1.00 0.18 C ATOM 501 C VAL A 34 6.291 5.149 -6.913 1.00 0.22 C ATOM 502 O VAL A 34 7.375 5.610 -7.267 1.00 0.33 O ATOM 503 CB VAL A 34 6.114 3.720 -4.824 1.00 0.20 C ATOM 504 CG1 VAL A 34 7.151 4.696 -4.252 1.00 0.31 C ATOM 505 CG2 VAL A 34 4.697 4.043 -4.328 1.00 0.25 C ATOM 0 H VAL A 34 7.937 2.637 -5.997 1.00 0.22 H new ATOM 0 HA VAL A 34 5.271 3.287 -6.755 1.00 0.18 H new ATOM 0 HB VAL A 34 6.350 2.718 -4.466 1.00 0.20 H new ATOM 0 HG11 VAL A 34 7.095 4.690 -3.163 1.00 0.31 H new ATOM 0 HG12 VAL A 34 8.149 4.391 -4.566 1.00 0.31 H new ATOM 0 HG13 VAL A 34 6.946 5.701 -4.620 1.00 0.31 H new ATOM 0 HG21 VAL A 34 4.682 4.032 -3.238 1.00 0.25 H new ATOM 0 HG22 VAL A 34 4.403 5.030 -4.685 1.00 0.25 H new ATOM 0 HG23 VAL A 34 4.000 3.296 -4.708 1.00 0.25 H new ATOM 515 N THR A 35 5.165 5.860 -6.942 1.00 0.21 N ATOM 516 CA THR A 35 5.097 7.300 -7.161 1.00 0.28 C ATOM 517 C THR A 35 4.443 7.989 -5.966 1.00 0.28 C ATOM 518 O THR A 35 5.022 8.915 -5.401 1.00 0.43 O ATOM 519 CB THR A 35 4.379 7.631 -8.482 1.00 0.36 C ATOM 520 OG1 THR A 35 4.054 6.439 -9.169 1.00 0.40 O ATOM 521 CG2 THR A 35 5.284 8.468 -9.391 1.00 0.41 C ATOM 0 H THR A 35 4.248 5.435 -6.809 1.00 0.21 H new ATOM 0 HA THR A 35 6.113 7.685 -7.251 1.00 0.28 H new ATOM 0 HB THR A 35 3.475 8.190 -8.240 1.00 0.36 H new ATOM 0 HG1 THR A 35 3.896 6.639 -10.115 1.00 0.40 H new ATOM 0 HG21 THR A 35 4.760 8.692 -10.320 1.00 0.41 H new ATOM 0 HG22 THR A 35 5.544 9.399 -8.888 1.00 0.41 H new ATOM 0 HG23 THR A 35 6.193 7.909 -9.613 1.00 0.41 H new ATOM 529 N ASP A 36 3.246 7.540 -5.577 1.00 0.22 N ATOM 530 CA ASP A 36 2.510 8.112 -4.458 1.00 0.25 C ATOM 531 C ASP A 36 1.683 7.020 -3.781 1.00 0.35 C ATOM 532 O ASP A 36 1.491 5.948 -4.348 1.00 0.66 O ATOM 533 CB ASP A 36 1.634 9.284 -4.929 1.00 0.32 C ATOM 534 CG ASP A 36 0.774 9.800 -3.787 1.00 1.56 C ATOM 535 OD1 ASP A 36 1.382 10.065 -2.724 1.00 2.20 O ATOM 536 OD2 ASP A 36 -0.468 9.771 -3.908 1.00 3.05 O ATOM 0 H ASP A 36 2.763 6.767 -6.034 1.00 0.22 H new ATOM 0 HA ASP A 36 3.212 8.512 -3.726 1.00 0.25 H new ATOM 0 HB2 ASP A 36 2.265 10.088 -5.308 1.00 0.32 H new ATOM 0 HB3 ASP A 36 0.998 8.962 -5.754 1.00 0.32 H new ATOM 541 N ALA A 37 1.222 7.294 -2.560 1.00 0.24 N ATOM 542 CA ALA A 37 0.372 6.439 -1.761 1.00 0.33 C ATOM 543 C ALA A 37 -0.547 7.316 -0.919 1.00 0.40 C ATOM 544 O ALA A 37 -0.106 8.369 -0.444 1.00 0.68 O ATOM 545 CB ALA A 37 1.224 5.535 -0.877 1.00 0.73 C ATOM 0 H ALA A 37 1.449 8.168 -2.085 1.00 0.24 H new ATOM 0 HA ALA A 37 -0.232 5.801 -2.406 1.00 0.33 H new ATOM 0 HB1 ALA A 37 0.575 4.895 -0.279 1.00 0.73 H new ATOM 0 HB2 ALA A 37 1.868 4.916 -1.502 1.00 0.73 H new ATOM 0 HB3 ALA A 37 1.839 6.147 -0.217 1.00 0.73 H new ATOM 551 N ASN A 38 -1.802 6.892 -0.749 1.00 0.33 N ATOM 552 CA ASN A 38 -2.881 7.731 -0.253 1.00 0.37 C ATOM 553 C ASN A 38 -3.910 6.844 0.451 1.00 0.25 C ATOM 554 O ASN A 38 -4.457 5.920 -0.150 1.00 0.27 O ATOM 555 CB ASN A 38 -3.498 8.521 -1.423 1.00 0.50 C ATOM 556 CG ASN A 38 -3.200 10.013 -1.310 1.00 0.79 C ATOM 557 OD1 ASN A 38 -3.807 10.692 -0.488 1.00 1.43 O ATOM 558 ND2 ASN A 38 -2.276 10.556 -2.099 1.00 0.93 N ATOM 0 H ASN A 38 -2.096 5.938 -0.958 1.00 0.33 H new ATOM 0 HA ASN A 38 -2.508 8.457 0.469 1.00 0.37 H new ATOM 0 HB2 ASN A 38 -3.106 8.141 -2.366 1.00 0.50 H new ATOM 0 HB3 ASN A 38 -4.577 8.365 -1.440 1.00 0.50 H new ATOM 0 HD21 ASN A 38 -2.063 11.551 -2.025 1.00 0.93 H new ATOM 0 HD22 ASN A 38 -1.780 9.977 -2.777 1.00 0.93 H new ATOM 565 N VAL A 39 -4.133 7.095 1.743 1.00 0.28 N ATOM 566 CA VAL A 39 -4.998 6.292 2.599 1.00 0.32 C ATOM 567 C VAL A 39 -6.470 6.710 2.498 1.00 0.35 C ATOM 568 O VAL A 39 -6.770 7.890 2.341 1.00 0.54 O ATOM 569 CB VAL A 39 -4.444 6.317 4.039 1.00 0.58 C ATOM 570 CG1 VAL A 39 -4.325 7.732 4.626 1.00 0.67 C ATOM 571 CG2 VAL A 39 -5.296 5.460 4.976 1.00 0.93 C ATOM 0 H VAL A 39 -3.705 7.882 2.231 1.00 0.28 H new ATOM 0 HA VAL A 39 -4.989 5.258 2.254 1.00 0.32 H new ATOM 0 HB VAL A 39 -3.438 5.904 3.965 1.00 0.58 H new ATOM 0 HG11 VAL A 39 -3.929 7.673 5.640 1.00 0.67 H new ATOM 0 HG12 VAL A 39 -3.653 8.327 4.008 1.00 0.67 H new ATOM 0 HG13 VAL A 39 -5.309 8.201 4.647 1.00 0.67 H new ATOM 0 HG21 VAL A 39 -4.880 5.498 5.983 1.00 0.93 H new ATOM 0 HG22 VAL A 39 -6.317 5.842 4.990 1.00 0.93 H new ATOM 0 HG23 VAL A 39 -5.299 4.429 4.624 1.00 0.93 H new ATOM 581 N ASN A 40 -7.383 5.733 2.610 1.00 0.27 N ATOM 582 CA ASN A 40 -8.829 5.908 2.599 1.00 0.34 C ATOM 583 C ASN A 40 -9.520 5.112 3.709 1.00 0.33 C ATOM 584 O ASN A 40 -10.263 4.160 3.455 1.00 0.28 O ATOM 585 CB ASN A 40 -9.402 5.544 1.223 1.00 0.39 C ATOM 586 CG ASN A 40 -10.835 6.055 1.091 1.00 0.90 C ATOM 587 OD1 ASN A 40 -11.311 6.816 1.927 1.00 1.10 O ATOM 588 ND2 ASN A 40 -11.556 5.602 0.071 1.00 1.30 N ATOM 0 H ASN A 40 -7.112 4.755 2.715 1.00 0.27 H new ATOM 0 HA ASN A 40 -9.030 6.961 2.796 1.00 0.34 H new ATOM 0 HB2 ASN A 40 -8.781 5.976 0.438 1.00 0.39 H new ATOM 0 HB3 ASN A 40 -9.381 4.463 1.088 1.00 0.39 H new ATOM 0 HD21 ASN A 40 -12.530 5.886 -0.031 1.00 1.30 H new ATOM 0 HD22 ASN A 40 -11.135 4.970 -0.610 1.00 1.30 H new ATOM 595 N LEU A 41 -9.323 5.541 4.959 1.00 0.50 N ATOM 596 CA LEU A 41 -9.988 4.926 6.104 1.00 0.63 C ATOM 597 C LEU A 41 -11.509 5.044 6.023 1.00 0.71 C ATOM 598 O LEU A 41 -12.205 4.214 6.597 1.00 0.74 O ATOM 599 CB LEU A 41 -9.481 5.502 7.431 1.00 0.97 C ATOM 600 CG LEU A 41 -7.978 5.289 7.654 1.00 1.10 C ATOM 601 CD1 LEU A 41 -7.604 5.653 9.094 1.00 1.46 C ATOM 602 CD2 LEU A 41 -7.561 3.835 7.411 1.00 1.04 C ATOM 0 H LEU A 41 -8.705 6.315 5.201 1.00 0.50 H new ATOM 0 HA LEU A 41 -9.734 3.867 6.070 1.00 0.63 H new ATOM 0 HB2 LEU A 41 -9.697 6.570 7.461 1.00 0.97 H new ATOM 0 HB3 LEU A 41 -10.031 5.042 8.252 1.00 0.97 H new ATOM 0 HG LEU A 41 -7.459 5.930 6.941 1.00 1.10 H new ATOM 0 HD11 LEU A 41 -6.535 5.498 9.242 1.00 1.46 H new ATOM 0 HD12 LEU A 41 -7.849 6.699 9.280 1.00 1.46 H new ATOM 0 HD13 LEU A 41 -8.161 5.021 9.785 1.00 1.46 H new ATOM 0 HD21 LEU A 41 -6.489 3.731 7.580 1.00 1.04 H new ATOM 0 HD22 LEU A 41 -8.102 3.182 8.096 1.00 1.04 H new ATOM 0 HD23 LEU A 41 -7.795 3.556 6.383 1.00 1.04 H new ATOM 614 N ALA A 42 -12.033 6.012 5.261 1.00 0.78 N ATOM 615 CA ALA A 42 -13.471 6.141 5.038 1.00 0.86 C ATOM 616 C ALA A 42 -14.044 4.882 4.383 1.00 0.80 C ATOM 617 O ALA A 42 -15.257 4.694 4.359 1.00 0.96 O ATOM 618 CB ALA A 42 -13.768 7.364 4.168 1.00 0.94 C ATOM 0 H ALA A 42 -11.474 6.721 4.787 1.00 0.78 H new ATOM 0 HA ALA A 42 -13.949 6.269 6.009 1.00 0.86 H new ATOM 0 HB1 ALA A 42 -14.843 7.446 4.011 1.00 0.94 H new ATOM 0 HB2 ALA A 42 -13.404 8.262 4.667 1.00 0.94 H new ATOM 0 HB3 ALA A 42 -13.268 7.256 3.205 1.00 0.94 H new ATOM 624 N THR A 43 -13.177 4.041 3.816 1.00 0.61 N ATOM 625 CA THR A 43 -13.553 2.785 3.204 1.00 0.54 C ATOM 626 C THR A 43 -12.616 1.673 3.697 1.00 0.40 C ATOM 627 O THR A 43 -12.523 0.631 3.056 1.00 0.34 O ATOM 628 CB THR A 43 -13.509 3.018 1.683 1.00 0.59 C ATOM 629 OG1 THR A 43 -14.208 4.212 1.380 1.00 0.75 O ATOM 630 CG2 THR A 43 -14.143 1.897 0.866 1.00 0.62 C ATOM 0 H THR A 43 -12.175 4.227 3.774 1.00 0.61 H new ATOM 0 HA THR A 43 -14.556 2.456 3.476 1.00 0.54 H new ATOM 0 HB THR A 43 -12.454 3.067 1.415 1.00 0.59 H new ATOM 0 HG1 THR A 43 -14.184 4.369 0.413 1.00 0.75 H new ATOM 0 HG21 THR A 43 -14.072 2.135 -0.195 1.00 0.62 H new ATOM 0 HG22 THR A 43 -13.619 0.962 1.063 1.00 0.62 H new ATOM 0 HG23 THR A 43 -15.191 1.792 1.145 1.00 0.62 H new ATOM 638 N GLU A 44 -11.901 1.882 4.815 1.00 0.42 N ATOM 639 CA GLU A 44 -10.911 0.946 5.334 1.00 0.40 C ATOM 640 C GLU A 44 -10.013 0.396 4.213 1.00 0.33 C ATOM 641 O GLU A 44 -9.758 -0.804 4.116 1.00 0.41 O ATOM 642 CB GLU A 44 -11.625 -0.131 6.163 1.00 0.48 C ATOM 643 CG GLU A 44 -12.136 0.469 7.484 1.00 0.53 C ATOM 644 CD GLU A 44 -13.447 -0.162 7.930 1.00 1.20 C ATOM 645 OE1 GLU A 44 -13.460 -1.404 8.069 1.00 1.82 O ATOM 646 OE2 GLU A 44 -14.412 0.609 8.121 1.00 2.41 O ATOM 0 H GLU A 44 -12.002 2.721 5.386 1.00 0.42 H new ATOM 0 HA GLU A 44 -10.222 1.459 6.004 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.459 -0.544 5.596 1.00 0.48 H new ATOM 0 HB3 GLU A 44 -10.941 -0.954 6.369 1.00 0.48 H new ATOM 0 HG2 GLU A 44 -11.384 0.328 8.260 1.00 0.53 H new ATOM 0 HG3 GLU A 44 -12.274 1.544 7.364 1.00 0.53 H new ATOM 653 N THR A 45 -9.550 1.302 3.351 1.00 0.25 N ATOM 654 CA THR A 45 -8.845 0.994 2.118 1.00 0.25 C ATOM 655 C THR A 45 -7.660 1.938 2.002 1.00 0.25 C ATOM 656 O THR A 45 -7.629 2.994 2.636 1.00 0.29 O ATOM 657 CB THR A 45 -9.840 1.175 0.951 1.00 0.29 C ATOM 658 OG1 THR A 45 -10.810 0.154 0.997 1.00 0.48 O ATOM 659 CG2 THR A 45 -9.258 1.170 -0.466 1.00 0.31 C ATOM 0 H THR A 45 -9.662 2.304 3.503 1.00 0.25 H new ATOM 0 HA THR A 45 -8.469 -0.029 2.100 1.00 0.25 H new ATOM 0 HB THR A 45 -10.238 2.177 1.113 1.00 0.29 H new ATOM 0 HG1 THR A 45 -11.418 0.314 1.749 1.00 0.48 H new ATOM 0 HG21 THR A 45 -10.062 1.306 -1.190 1.00 0.31 H new ATOM 0 HG22 THR A 45 -8.538 1.982 -0.567 1.00 0.31 H new ATOM 0 HG23 THR A 45 -8.760 0.218 -0.651 1.00 0.31 H new ATOM 667 N VAL A 46 -6.678 1.563 1.188 1.00 0.24 N ATOM 668 CA VAL A 46 -5.569 2.432 0.848 1.00 0.25 C ATOM 669 C VAL A 46 -5.257 2.256 -0.636 1.00 0.27 C ATOM 670 O VAL A 46 -5.520 1.192 -1.202 1.00 0.29 O ATOM 671 CB VAL A 46 -4.404 2.104 1.787 1.00 0.36 C ATOM 672 CG1 VAL A 46 -3.869 0.689 1.532 1.00 0.43 C ATOM 673 CG2 VAL A 46 -3.266 3.122 1.760 1.00 0.61 C ATOM 0 H VAL A 46 -6.634 0.644 0.747 1.00 0.24 H new ATOM 0 HA VAL A 46 -5.796 3.489 0.990 1.00 0.25 H new ATOM 0 HB VAL A 46 -4.824 2.156 2.791 1.00 0.36 H new ATOM 0 HG11 VAL A 46 -3.043 0.484 2.213 1.00 0.43 H new ATOM 0 HG12 VAL A 46 -4.665 -0.037 1.699 1.00 0.43 H new ATOM 0 HG13 VAL A 46 -3.518 0.613 0.503 1.00 0.43 H new ATOM 0 HG21 VAL A 46 -2.484 2.812 2.453 1.00 0.61 H new ATOM 0 HG22 VAL A 46 -2.855 3.181 0.752 1.00 0.61 H new ATOM 0 HG23 VAL A 46 -3.646 4.100 2.055 1.00 0.61 H new ATOM 683 N ASN A 47 -4.762 3.328 -1.262 1.00 0.29 N ATOM 684 CA ASN A 47 -4.408 3.379 -2.669 1.00 0.30 C ATOM 685 C ASN A 47 -2.916 3.651 -2.803 1.00 0.35 C ATOM 686 O ASN A 47 -2.389 4.491 -2.076 1.00 0.36 O ATOM 687 CB ASN A 47 -5.233 4.471 -3.355 1.00 0.43 C ATOM 688 CG ASN A 47 -4.930 4.578 -4.847 1.00 1.11 C ATOM 689 OD1 ASN A 47 -5.651 4.026 -5.669 1.00 2.50 O ATOM 690 ND2 ASN A 47 -3.888 5.315 -5.219 1.00 0.84 N ATOM 0 H ASN A 47 -4.594 4.211 -0.779 1.00 0.29 H new ATOM 0 HA ASN A 47 -4.627 2.426 -3.151 1.00 0.30 H new ATOM 0 HB2 ASN A 47 -6.294 4.262 -3.216 1.00 0.43 H new ATOM 0 HB3 ASN A 47 -5.032 5.429 -2.876 1.00 0.43 H new ATOM 0 HD21 ASN A 47 -3.673 5.431 -6.209 1.00 0.84 H new ATOM 0 HD22 ASN A 47 -3.303 5.764 -4.514 1.00 0.84 H new ATOM 697 N VAL A 48 -2.246 2.983 -3.745 1.00 0.42 N ATOM 698 CA VAL A 48 -0.846 3.231 -4.057 1.00 0.45 C ATOM 699 C VAL A 48 -0.645 3.235 -5.572 1.00 0.39 C ATOM 700 O VAL A 48 -1.165 2.371 -6.278 1.00 0.39 O ATOM 701 CB VAL A 48 0.078 2.282 -3.269 1.00 0.50 C ATOM 702 CG1 VAL A 48 -0.178 0.800 -3.546 1.00 0.47 C ATOM 703 CG2 VAL A 48 1.557 2.586 -3.538 1.00 0.53 C ATOM 0 H VAL A 48 -2.668 2.250 -4.315 1.00 0.42 H new ATOM 0 HA VAL A 48 -0.553 4.225 -3.720 1.00 0.45 H new ATOM 0 HB VAL A 48 -0.160 2.469 -2.222 1.00 0.50 H new ATOM 0 HG11 VAL A 48 0.510 0.195 -2.956 1.00 0.47 H new ATOM 0 HG12 VAL A 48 -1.204 0.551 -3.275 1.00 0.47 H new ATOM 0 HG13 VAL A 48 -0.023 0.596 -4.605 1.00 0.47 H new ATOM 0 HG21 VAL A 48 2.180 1.898 -2.966 1.00 0.53 H new ATOM 0 HG22 VAL A 48 1.766 2.466 -4.601 1.00 0.53 H new ATOM 0 HG23 VAL A 48 1.778 3.610 -3.238 1.00 0.53 H new ATOM 713 N ILE A 49 0.071 4.251 -6.060 1.00 0.35 N ATOM 714 CA ILE A 49 0.415 4.440 -7.459 1.00 0.33 C ATOM 715 C ILE A 49 1.855 3.975 -7.645 1.00 0.31 C ATOM 716 O ILE A 49 2.744 4.451 -6.934 1.00 0.38 O ATOM 717 CB ILE A 49 0.231 5.913 -7.868 1.00 0.35 C ATOM 718 CG1 ILE A 49 -1.216 6.390 -7.641 1.00 0.36 C ATOM 719 CG2 ILE A 49 0.579 6.116 -9.350 1.00 0.42 C ATOM 720 CD1 ILE A 49 -1.248 7.706 -6.863 1.00 0.93 C ATOM 0 H ILE A 49 0.439 4.991 -5.462 1.00 0.35 H new ATOM 0 HA ILE A 49 -0.243 3.856 -8.103 1.00 0.33 H new ATOM 0 HB ILE A 49 0.905 6.497 -7.241 1.00 0.35 H new ATOM 0 HG12 ILE A 49 -1.714 6.520 -8.602 1.00 0.36 H new ATOM 0 HG13 ILE A 49 -1.772 5.628 -7.095 1.00 0.36 H new ATOM 0 HG21 ILE A 49 0.441 7.164 -9.616 1.00 0.42 H new ATOM 0 HG22 ILE A 49 1.617 5.831 -9.522 1.00 0.42 H new ATOM 0 HG23 ILE A 49 -0.074 5.497 -9.965 1.00 0.42 H new ATOM 0 HD11 ILE A 49 -2.282 8.018 -6.718 1.00 0.93 H new ATOM 0 HD12 ILE A 49 -0.772 7.567 -5.893 1.00 0.93 H new ATOM 0 HD13 ILE A 49 -0.713 8.473 -7.423 1.00 0.93 H new ATOM 732 N TYR A 50 2.085 3.051 -8.581 1.00 0.24 N ATOM 733 CA TYR A 50 3.409 2.515 -8.868 1.00 0.22 C ATOM 734 C TYR A 50 3.557 2.192 -10.347 1.00 0.20 C ATOM 735 O TYR A 50 2.568 2.169 -11.083 1.00 0.21 O ATOM 736 CB TYR A 50 3.676 1.253 -8.037 1.00 0.28 C ATOM 737 CG TYR A 50 2.555 0.223 -8.091 1.00 0.33 C ATOM 738 CD1 TYR A 50 2.254 -0.457 -9.289 1.00 1.89 C ATOM 739 CD2 TYR A 50 1.811 -0.064 -6.936 1.00 1.54 C ATOM 740 CE1 TYR A 50 1.232 -1.421 -9.326 1.00 1.95 C ATOM 741 CE2 TYR A 50 0.874 -1.112 -6.947 1.00 1.50 C ATOM 742 CZ TYR A 50 0.576 -1.784 -8.141 1.00 0.47 C ATOM 743 OH TYR A 50 -0.203 -2.904 -8.110 1.00 0.58 O ATOM 0 H TYR A 50 1.348 2.653 -9.164 1.00 0.24 H new ATOM 0 HA TYR A 50 4.139 3.279 -8.600 1.00 0.22 H new ATOM 0 HB2 TYR A 50 4.598 0.789 -8.387 1.00 0.28 H new ATOM 0 HB3 TYR A 50 3.839 1.542 -6.999 1.00 0.28 H new ATOM 0 HD1 TYR A 50 2.814 -0.235 -10.186 1.00 1.89 H new ATOM 0 HD2 TYR A 50 1.958 0.520 -6.039 1.00 1.54 H new ATOM 0 HE1 TYR A 50 0.953 -1.880 -10.263 1.00 1.95 H new ATOM 0 HE2 TYR A 50 0.381 -1.401 -6.031 1.00 1.50 H new ATOM 0 HH TYR A 50 -0.584 -3.013 -7.214 1.00 0.58 H new ATOM 753 N ASP A 51 4.798 1.899 -10.745 1.00 0.21 N ATOM 754 CA ASP A 51 5.169 1.554 -12.100 1.00 0.26 C ATOM 755 C ASP A 51 5.502 0.062 -12.215 1.00 0.36 C ATOM 756 O ASP A 51 6.435 -0.390 -11.548 1.00 0.34 O ATOM 757 CB ASP A 51 6.361 2.417 -12.494 1.00 0.32 C ATOM 758 CG ASP A 51 6.641 2.234 -13.978 1.00 0.41 C ATOM 759 OD1 ASP A 51 6.982 1.088 -14.342 1.00 1.78 O ATOM 760 OD2 ASP A 51 6.459 3.217 -14.725 1.00 2.09 O ATOM 0 H ASP A 51 5.591 1.898 -10.103 1.00 0.21 H new ATOM 0 HA ASP A 51 4.335 1.743 -12.776 1.00 0.26 H new ATOM 0 HB2 ASP A 51 6.154 3.465 -12.277 1.00 0.32 H new ATOM 0 HB3 ASP A 51 7.237 2.137 -11.909 1.00 0.32 H new ATOM 765 N PRO A 52 4.803 -0.706 -13.073 1.00 0.53 N ATOM 766 CA PRO A 52 4.975 -2.146 -13.215 1.00 0.63 C ATOM 767 C PRO A 52 6.282 -2.544 -13.905 1.00 0.69 C ATOM 768 O PRO A 52 6.448 -3.717 -14.236 1.00 0.83 O ATOM 769 CB PRO A 52 3.749 -2.611 -14.007 1.00 0.81 C ATOM 770 CG PRO A 52 3.481 -1.422 -14.924 1.00 0.86 C ATOM 771 CD PRO A 52 3.821 -0.227 -14.033 1.00 0.67 C ATOM 0 HA PRO A 52 5.047 -2.623 -12.238 1.00 0.63 H new ATOM 0 HB2 PRO A 52 3.951 -3.522 -14.571 1.00 0.81 H new ATOM 0 HB3 PRO A 52 2.901 -2.821 -13.356 1.00 0.81 H new ATOM 0 HG2 PRO A 52 4.105 -1.451 -15.818 1.00 0.86 H new ATOM 0 HG3 PRO A 52 2.444 -1.395 -15.259 1.00 0.86 H new ATOM 0 HD2 PRO A 52 4.222 0.597 -14.623 1.00 0.67 H new ATOM 0 HD3 PRO A 52 2.931 0.147 -13.527 1.00 0.67 H new ATOM 779 N ALA A 53 7.221 -1.617 -14.109 1.00 0.66 N ATOM 780 CA ALA A 53 8.533 -1.965 -14.642 1.00 0.74 C ATOM 781 C ALA A 53 9.343 -2.570 -13.501 1.00 0.60 C ATOM 782 O ALA A 53 9.909 -3.654 -13.618 1.00 0.65 O ATOM 783 CB ALA A 53 9.222 -0.724 -15.219 1.00 0.85 C ATOM 0 H ALA A 53 7.095 -0.624 -13.913 1.00 0.66 H new ATOM 0 HA ALA A 53 8.443 -2.684 -15.456 1.00 0.74 H new ATOM 0 HB1 ALA A 53 10.200 -1.001 -15.613 1.00 0.85 H new ATOM 0 HB2 ALA A 53 8.612 -0.309 -16.021 1.00 0.85 H new ATOM 0 HB3 ALA A 53 9.345 0.022 -14.434 1.00 0.85 H new ATOM 789 N GLU A 54 9.349 -1.841 -12.388 1.00 0.46 N ATOM 790 CA GLU A 54 10.014 -2.185 -11.148 1.00 0.37 C ATOM 791 C GLU A 54 9.034 -2.855 -10.180 1.00 0.32 C ATOM 792 O GLU A 54 9.396 -3.743 -9.411 1.00 0.41 O ATOM 793 CB GLU A 54 10.502 -0.872 -10.529 1.00 0.38 C ATOM 794 CG GLU A 54 11.654 -0.217 -11.303 1.00 0.54 C ATOM 795 CD GLU A 54 12.957 -1.009 -11.223 1.00 1.74 C ATOM 796 OE1 GLU A 54 13.267 -1.495 -10.113 1.00 3.00 O ATOM 797 OE2 GLU A 54 13.631 -1.097 -12.272 1.00 2.49 O ATOM 0 H GLU A 54 8.862 -0.947 -12.331 1.00 0.46 H new ATOM 0 HA GLU A 54 10.835 -2.877 -11.337 1.00 0.37 H new ATOM 0 HB2 GLU A 54 9.667 -0.173 -10.476 1.00 0.38 H new ATOM 0 HB3 GLU A 54 10.825 -1.061 -9.505 1.00 0.38 H new ATOM 0 HG2 GLU A 54 11.366 -0.108 -12.349 1.00 0.54 H new ATOM 0 HG3 GLU A 54 11.822 0.787 -10.913 1.00 0.54 H new ATOM 804 N THR A 55 7.804 -2.338 -10.138 1.00 0.32 N ATOM 805 CA THR A 55 6.913 -2.395 -8.991 1.00 0.28 C ATOM 806 C THR A 55 5.455 -2.744 -9.239 1.00 0.36 C ATOM 807 O THR A 55 4.752 -2.088 -9.998 1.00 0.56 O ATOM 808 CB THR A 55 7.037 -1.079 -8.252 1.00 0.34 C ATOM 809 OG1 THR A 55 8.383 -0.933 -7.873 1.00 0.52 O ATOM 810 CG2 THR A 55 6.296 -1.057 -6.937 1.00 0.40 C ATOM 0 H THR A 55 7.392 -1.852 -10.934 1.00 0.32 H new ATOM 0 HA THR A 55 7.247 -3.251 -8.405 1.00 0.28 H new ATOM 0 HB THR A 55 6.644 -0.312 -8.919 1.00 0.34 H new ATOM 0 HG1 THR A 55 8.449 -0.283 -7.143 1.00 0.52 H new ATOM 0 HG21 THR A 55 6.428 -0.085 -6.461 1.00 0.40 H new ATOM 0 HG22 THR A 55 5.235 -1.234 -7.114 1.00 0.40 H new ATOM 0 HG23 THR A 55 6.690 -1.836 -6.285 1.00 0.40 H new ATOM 818 N GLY A 56 4.957 -3.694 -8.448 1.00 0.33 N ATOM 819 CA GLY A 56 3.540 -3.857 -8.251 1.00 0.50 C ATOM 820 C GLY A 56 3.284 -4.684 -7.002 1.00 0.36 C ATOM 821 O GLY A 56 4.197 -4.951 -6.215 1.00 0.29 O ATOM 0 H GLY A 56 5.531 -4.362 -7.934 1.00 0.33 H new ATOM 0 HA2 GLY A 56 3.062 -2.882 -8.156 1.00 0.50 H new ATOM 0 HA3 GLY A 56 3.097 -4.346 -9.119 1.00 0.50 H new ATOM 825 N THR A 57 2.025 -5.092 -6.862 1.00 0.36 N ATOM 826 CA THR A 57 1.458 -5.892 -5.787 1.00 0.30 C ATOM 827 C THR A 57 2.415 -6.997 -5.318 1.00 0.26 C ATOM 828 O THR A 57 2.566 -7.198 -4.119 1.00 0.27 O ATOM 829 CB THR A 57 0.052 -6.362 -6.197 1.00 0.32 C ATOM 830 OG1 THR A 57 -0.541 -7.141 -5.184 1.00 0.65 O ATOM 831 CG2 THR A 57 -0.011 -7.072 -7.555 1.00 0.41 C ATOM 0 H THR A 57 1.319 -4.850 -7.557 1.00 0.36 H new ATOM 0 HA THR A 57 1.331 -5.284 -4.892 1.00 0.30 H new ATOM 0 HB THR A 57 -0.529 -5.449 -6.326 1.00 0.32 H new ATOM 0 HG1 THR A 57 -0.209 -6.848 -4.310 1.00 0.65 H new ATOM 0 HG21 THR A 57 -1.039 -7.369 -7.763 1.00 0.41 H new ATOM 0 HG22 THR A 57 0.337 -6.396 -8.336 1.00 0.41 H new ATOM 0 HG23 THR A 57 0.625 -7.957 -7.533 1.00 0.41 H new ATOM 839 N ALA A 58 3.115 -7.659 -6.246 1.00 0.27 N ATOM 840 CA ALA A 58 4.155 -8.633 -5.930 1.00 0.27 C ATOM 841 C ALA A 58 5.137 -8.123 -4.866 1.00 0.25 C ATOM 842 O ALA A 58 5.331 -8.764 -3.840 1.00 0.28 O ATOM 843 CB ALA A 58 4.914 -9.000 -7.211 1.00 0.28 C ATOM 0 H ALA A 58 2.971 -7.529 -7.247 1.00 0.27 H new ATOM 0 HA ALA A 58 3.666 -9.514 -5.514 1.00 0.27 H new ATOM 0 HB1 ALA A 58 5.691 -9.727 -6.978 1.00 0.28 H new ATOM 0 HB2 ALA A 58 4.221 -9.429 -7.934 1.00 0.28 H new ATOM 0 HB3 ALA A 58 5.370 -8.104 -7.633 1.00 0.28 H new ATOM 849 N ALA A 59 5.774 -6.975 -5.108 1.00 0.22 N ATOM 850 CA ALA A 59 6.765 -6.434 -4.183 1.00 0.19 C ATOM 851 C ALA A 59 6.059 -5.904 -2.941 1.00 0.18 C ATOM 852 O ALA A 59 6.578 -5.925 -1.823 1.00 0.21 O ATOM 853 CB ALA A 59 7.560 -5.327 -4.881 1.00 0.20 C ATOM 0 H ALA A 59 5.619 -6.404 -5.939 1.00 0.22 H new ATOM 0 HA ALA A 59 7.460 -7.215 -3.877 1.00 0.19 H new ATOM 0 HB1 ALA A 59 8.301 -4.921 -4.192 1.00 0.20 H new ATOM 0 HB2 ALA A 59 8.064 -5.738 -5.756 1.00 0.20 H new ATOM 0 HB3 ALA A 59 6.881 -4.533 -5.193 1.00 0.20 H new ATOM 859 N ILE A 60 4.866 -5.370 -3.185 1.00 0.18 N ATOM 860 CA ILE A 60 4.100 -4.617 -2.232 1.00 0.19 C ATOM 861 C ILE A 60 3.584 -5.512 -1.110 1.00 0.20 C ATOM 862 O ILE A 60 3.858 -5.203 0.041 1.00 0.27 O ATOM 863 CB ILE A 60 3.063 -3.787 -3.008 1.00 0.25 C ATOM 864 CG1 ILE A 60 3.661 -2.398 -3.245 1.00 0.32 C ATOM 865 CG2 ILE A 60 1.689 -3.687 -2.344 1.00 0.32 C ATOM 866 CD1 ILE A 60 3.167 -1.758 -4.539 1.00 0.56 C ATOM 0 H ILE A 60 4.401 -5.460 -4.088 1.00 0.18 H new ATOM 0 HA ILE A 60 4.706 -3.894 -1.685 1.00 0.19 H new ATOM 0 HB ILE A 60 2.864 -4.305 -3.946 1.00 0.25 H new ATOM 0 HG12 ILE A 60 3.410 -1.750 -2.405 1.00 0.32 H new ATOM 0 HG13 ILE A 60 4.748 -2.475 -3.274 1.00 0.32 H new ATOM 0 HG21 ILE A 60 1.028 -3.083 -2.965 1.00 0.32 H new ATOM 0 HG22 ILE A 60 1.267 -4.685 -2.229 1.00 0.32 H new ATOM 0 HG23 ILE A 60 1.792 -3.221 -1.364 1.00 0.32 H new ATOM 0 HD11 ILE A 60 3.623 -0.775 -4.656 1.00 0.56 H new ATOM 0 HD12 ILE A 60 3.442 -2.388 -5.385 1.00 0.56 H new ATOM 0 HD13 ILE A 60 2.083 -1.653 -4.502 1.00 0.56 H new ATOM 878 N GLN A 61 2.904 -6.628 -1.395 1.00 0.19 N ATOM 879 CA GLN A 61 2.514 -7.569 -0.342 1.00 0.19 C ATOM 880 C GLN A 61 3.738 -7.930 0.505 1.00 0.20 C ATOM 881 O GLN A 61 3.705 -7.842 1.731 1.00 0.21 O ATOM 882 CB GLN A 61 1.924 -8.859 -0.922 1.00 0.22 C ATOM 883 CG GLN A 61 0.395 -8.936 -0.982 1.00 0.28 C ATOM 884 CD GLN A 61 -0.189 -8.334 -2.248 1.00 0.40 C ATOM 885 OE1 GLN A 61 -0.009 -7.036 -2.444 1.00 0.79 O flip ATOM 886 NE2 GLN A 61 -0.791 -9.034 -3.055 1.00 0.36 N flip ATOM 0 H GLN A 61 2.615 -6.899 -2.335 1.00 0.19 H new ATOM 0 HA GLN A 61 1.753 -7.082 0.267 1.00 0.19 H new ATOM 0 HB2 GLN A 61 2.314 -8.990 -1.931 1.00 0.22 H new ATOM 0 HB3 GLN A 61 2.286 -9.699 -0.329 1.00 0.22 H new ATOM 0 HG2 GLN A 61 0.088 -9.979 -0.909 1.00 0.28 H new ATOM 0 HG3 GLN A 61 -0.022 -8.420 -0.117 1.00 0.28 H new ATOM 0 HE21 GLN A 61 -0.913 -10.031 -2.875 1.00 0.36 H new ATOM 0 HE22 GLN A 61 -1.170 -8.620 -3.907 1.00 0.36 H new ATOM 895 N GLU A 62 4.814 -8.323 -0.175 1.00 0.23 N ATOM 896 CA GLU A 62 6.070 -8.718 0.437 1.00 0.28 C ATOM 897 C GLU A 62 6.522 -7.696 1.480 1.00 0.30 C ATOM 898 O GLU A 62 6.782 -8.040 2.633 1.00 0.34 O ATOM 899 CB GLU A 62 7.117 -8.902 -0.683 1.00 0.35 C ATOM 900 CG GLU A 62 7.791 -10.276 -0.675 1.00 0.66 C ATOM 901 CD GLU A 62 6.794 -11.423 -0.797 1.00 3.20 C ATOM 902 OE1 GLU A 62 5.896 -11.311 -1.657 1.00 4.92 O ATOM 903 OE2 GLU A 62 6.952 -12.388 -0.020 1.00 3.87 O ATOM 0 H GLU A 62 4.831 -8.375 -1.194 1.00 0.23 H new ATOM 0 HA GLU A 62 5.945 -9.661 0.970 1.00 0.28 H new ATOM 0 HB2 GLU A 62 6.634 -8.750 -1.648 1.00 0.35 H new ATOM 0 HB3 GLU A 62 7.882 -8.131 -0.584 1.00 0.35 H new ATOM 0 HG2 GLU A 62 8.504 -10.331 -1.498 1.00 0.66 H new ATOM 0 HG3 GLU A 62 8.360 -10.391 0.248 1.00 0.66 H new ATOM 910 N LYS A 63 6.615 -6.423 1.090 1.00 0.31 N ATOM 911 CA LYS A 63 6.977 -5.394 2.042 1.00 0.32 C ATOM 912 C LYS A 63 5.888 -5.195 3.093 1.00 0.31 C ATOM 913 O LYS A 63 6.207 -5.037 4.268 1.00 0.33 O ATOM 914 CB LYS A 63 7.334 -4.093 1.313 1.00 0.30 C ATOM 915 CG LYS A 63 8.655 -3.512 1.825 1.00 0.41 C ATOM 916 CD LYS A 63 9.844 -4.438 1.506 1.00 0.72 C ATOM 917 CE LYS A 63 11.156 -3.646 1.535 1.00 2.05 C ATOM 918 NZ LYS A 63 12.320 -4.479 1.898 1.00 2.20 N ATOM 0 H LYS A 63 6.447 -6.093 0.140 1.00 0.31 H new ATOM 0 HA LYS A 63 7.866 -5.720 2.583 1.00 0.32 H new ATOM 0 HB2 LYS A 63 7.409 -4.282 0.242 1.00 0.30 H new ATOM 0 HB3 LYS A 63 6.535 -3.364 1.453 1.00 0.30 H new ATOM 0 HG2 LYS A 63 8.823 -2.535 1.372 1.00 0.41 H new ATOM 0 HG3 LYS A 63 8.592 -3.358 2.902 1.00 0.41 H new ATOM 0 HD2 LYS A 63 9.886 -5.251 2.231 1.00 0.72 H new ATOM 0 HD3 LYS A 63 9.707 -4.893 0.525 1.00 0.72 H new ATOM 0 HE2 LYS A 63 11.327 -3.199 0.556 1.00 2.05 H new ATOM 0 HE3 LYS A 63 11.065 -2.827 2.248 1.00 2.05 H new ATOM 0 HZ1 LYS A 63 13.179 -3.893 1.902 1.00 2.20 H new ATOM 0 HZ2 LYS A 63 12.174 -4.886 2.844 1.00 2.20 H new ATOM 0 HZ3 LYS A 63 12.428 -5.246 1.204 1.00 2.20 H new ATOM 932 N ILE A 64 4.618 -5.194 2.695 1.00 0.28 N ATOM 933 CA ILE A 64 3.490 -4.936 3.574 1.00 0.28 C ATOM 934 C ILE A 64 3.518 -5.899 4.768 1.00 0.25 C ATOM 935 O ILE A 64 3.392 -5.473 5.918 1.00 0.29 O ATOM 936 CB ILE A 64 2.184 -5.019 2.770 1.00 0.30 C ATOM 937 CG1 ILE A 64 2.054 -3.792 1.857 1.00 0.37 C ATOM 938 CG2 ILE A 64 0.981 -5.134 3.706 1.00 0.34 C ATOM 939 CD1 ILE A 64 1.428 -2.604 2.574 1.00 0.34 C ATOM 0 H ILE A 64 4.343 -5.377 1.730 1.00 0.28 H new ATOM 0 HA ILE A 64 3.555 -3.928 3.985 1.00 0.28 H new ATOM 0 HB ILE A 64 2.209 -5.914 2.148 1.00 0.30 H new ATOM 0 HG12 ILE A 64 3.040 -3.512 1.486 1.00 0.37 H new ATOM 0 HG13 ILE A 64 1.448 -4.050 0.989 1.00 0.37 H new ATOM 0 HG21 ILE A 64 0.066 -5.192 3.117 1.00 0.34 H new ATOM 0 HG22 ILE A 64 1.078 -6.033 4.314 1.00 0.34 H new ATOM 0 HG23 ILE A 64 0.940 -4.259 4.355 1.00 0.34 H new ATOM 0 HD11 ILE A 64 1.357 -1.761 1.887 1.00 0.34 H new ATOM 0 HD12 ILE A 64 0.431 -2.873 2.922 1.00 0.34 H new ATOM 0 HD13 ILE A 64 2.047 -2.326 3.427 1.00 0.34 H new ATOM 951 N GLU A 65 3.761 -7.186 4.504 1.00 0.21 N ATOM 952 CA GLU A 65 3.992 -8.159 5.561 1.00 0.22 C ATOM 953 C GLU A 65 5.033 -7.633 6.562 1.00 0.27 C ATOM 954 O GLU A 65 4.822 -7.653 7.772 1.00 0.32 O ATOM 955 CB GLU A 65 4.416 -9.480 4.908 1.00 0.21 C ATOM 956 CG GLU A 65 3.189 -10.314 4.508 1.00 0.24 C ATOM 957 CD GLU A 65 2.613 -11.133 5.665 1.00 0.39 C ATOM 958 OE1 GLU A 65 3.068 -10.924 6.811 1.00 1.58 O ATOM 959 OE2 GLU A 65 1.726 -11.964 5.378 1.00 1.23 O ATOM 0 H GLU A 65 3.802 -7.574 3.561 1.00 0.21 H new ATOM 0 HA GLU A 65 3.081 -8.330 6.135 1.00 0.22 H new ATOM 0 HB2 GLU A 65 5.024 -9.276 4.027 1.00 0.21 H new ATOM 0 HB3 GLU A 65 5.037 -10.049 5.600 1.00 0.21 H new ATOM 0 HG2 GLU A 65 2.416 -9.649 4.122 1.00 0.24 H new ATOM 0 HG3 GLU A 65 3.465 -10.988 3.697 1.00 0.24 H new ATOM 966 N LYS A 66 6.150 -7.102 6.061 1.00 0.28 N ATOM 967 CA LYS A 66 7.230 -6.577 6.881 1.00 0.35 C ATOM 968 C LYS A 66 6.876 -5.270 7.584 1.00 0.41 C ATOM 969 O LYS A 66 7.356 -5.036 8.690 1.00 0.52 O ATOM 970 CB LYS A 66 8.483 -6.419 6.027 1.00 0.37 C ATOM 971 CG LYS A 66 9.775 -6.528 6.863 1.00 0.68 C ATOM 972 CD LYS A 66 10.789 -7.475 6.206 1.00 1.28 C ATOM 973 CE LYS A 66 10.354 -8.949 6.312 1.00 1.87 C ATOM 974 NZ LYS A 66 11.050 -9.675 7.395 1.00 2.99 N ATOM 0 H LYS A 66 6.327 -7.026 5.059 1.00 0.28 H new ATOM 0 HA LYS A 66 7.414 -7.297 7.678 1.00 0.35 H new ATOM 0 HB2 LYS A 66 8.490 -7.183 5.250 1.00 0.37 H new ATOM 0 HB3 LYS A 66 8.458 -5.452 5.524 1.00 0.37 H new ATOM 0 HG2 LYS A 66 10.220 -5.540 6.979 1.00 0.68 H new ATOM 0 HG3 LYS A 66 9.534 -6.888 7.863 1.00 0.68 H new ATOM 0 HD2 LYS A 66 10.908 -7.207 5.156 1.00 1.28 H new ATOM 0 HD3 LYS A 66 11.763 -7.349 6.680 1.00 1.28 H new ATOM 0 HE2 LYS A 66 9.278 -8.994 6.483 1.00 1.87 H new ATOM 0 HE3 LYS A 66 10.547 -9.449 5.363 1.00 1.87 H new ATOM 0 HZ1 LYS A 66 10.719 -10.661 7.421 1.00 2.99 H new ATOM 0 HZ2 LYS A 66 12.075 -9.658 7.221 1.00 2.99 H new ATOM 0 HZ3 LYS A 66 10.846 -9.218 8.306 1.00 2.99 H new ATOM 988 N LEU A 67 6.046 -4.420 6.965 1.00 0.38 N ATOM 989 CA LEU A 67 5.435 -3.299 7.659 1.00 0.41 C ATOM 990 C LEU A 67 4.711 -3.790 8.920 1.00 0.41 C ATOM 991 O LEU A 67 4.575 -3.029 9.875 1.00 0.46 O ATOM 992 CB LEU A 67 4.490 -2.531 6.715 1.00 0.35 C ATOM 993 CG LEU A 67 5.157 -1.458 5.848 1.00 0.46 C ATOM 994 CD1 LEU A 67 5.721 -0.333 6.717 1.00 0.94 C ATOM 995 CD2 LEU A 67 6.221 -1.970 4.875 1.00 0.64 C ATOM 0 H LEU A 67 5.787 -4.495 5.981 1.00 0.38 H new ATOM 0 HA LEU A 67 6.214 -2.604 7.974 1.00 0.41 H new ATOM 0 HB2 LEU A 67 3.997 -3.249 6.060 1.00 0.35 H new ATOM 0 HB3 LEU A 67 3.711 -2.058 7.314 1.00 0.35 H new ATOM 0 HG LEU A 67 4.356 -1.077 5.214 1.00 0.46 H new ATOM 0 HD11 LEU A 67 6.190 0.418 6.081 1.00 0.94 H new ATOM 0 HD12 LEU A 67 4.913 0.127 7.286 1.00 0.94 H new ATOM 0 HD13 LEU A 67 6.462 -0.741 7.404 1.00 0.94 H new ATOM 0 HD21 LEU A 67 6.630 -1.133 4.310 1.00 0.64 H new ATOM 0 HD22 LEU A 67 7.021 -2.456 5.433 1.00 0.64 H new ATOM 0 HD23 LEU A 67 5.771 -2.686 4.188 1.00 0.64 H new ATOM 1007 N GLY A 68 4.284 -5.058 8.937 1.00 0.39 N ATOM 1008 CA GLY A 68 3.733 -5.720 10.106 1.00 0.43 C ATOM 1009 C GLY A 68 2.220 -5.807 9.997 1.00 0.39 C ATOM 1010 O GLY A 68 1.530 -5.786 11.014 1.00 0.46 O ATOM 0 H GLY A 68 4.317 -5.659 8.114 1.00 0.39 H new ATOM 0 HA2 GLY A 68 4.156 -6.720 10.199 1.00 0.43 H new ATOM 0 HA3 GLY A 68 4.009 -5.172 11.007 1.00 0.43 H new ATOM 1014 N TYR A 69 1.697 -5.882 8.768 1.00 0.30 N ATOM 1015 CA TYR A 69 0.263 -5.947 8.526 1.00 0.32 C ATOM 1016 C TYR A 69 0.063 -6.819 7.299 1.00 0.29 C ATOM 1017 O TYR A 69 0.994 -6.958 6.511 1.00 0.36 O ATOM 1018 CB TYR A 69 -0.305 -4.545 8.268 1.00 0.31 C ATOM 1019 CG TYR A 69 0.072 -3.489 9.292 1.00 0.38 C ATOM 1020 CD1 TYR A 69 1.328 -2.865 9.202 1.00 1.77 C ATOM 1021 CD2 TYR A 69 -0.865 -3.029 10.235 1.00 1.46 C ATOM 1022 CE1 TYR A 69 1.641 -1.776 10.026 1.00 1.93 C ATOM 1023 CE2 TYR A 69 -0.562 -1.919 11.043 1.00 1.41 C ATOM 1024 CZ TYR A 69 0.693 -1.291 10.939 1.00 0.75 C ATOM 1025 OH TYR A 69 0.988 -0.185 11.679 1.00 0.99 O ATOM 0 H TYR A 69 2.261 -5.899 7.918 1.00 0.30 H new ATOM 0 HA TYR A 69 -0.254 -6.358 9.393 1.00 0.32 H new ATOM 0 HB2 TYR A 69 0.031 -4.211 7.286 1.00 0.31 H new ATOM 0 HB3 TYR A 69 -1.392 -4.614 8.226 1.00 0.31 H new ATOM 0 HD1 TYR A 69 2.057 -3.228 8.493 1.00 1.77 H new ATOM 0 HD2 TYR A 69 -1.817 -3.528 10.338 1.00 1.46 H new ATOM 0 HE1 TYR A 69 2.613 -1.310 9.958 1.00 1.93 H new ATOM 0 HE2 TYR A 69 -1.294 -1.548 11.745 1.00 1.41 H new ATOM 0 HH TYR A 69 0.232 0.028 12.264 1.00 0.99 H new ATOM 1035 N HIS A 70 -1.135 -7.373 7.108 1.00 0.44 N ATOM 1036 CA HIS A 70 -1.467 -8.073 5.888 1.00 0.39 C ATOM 1037 C HIS A 70 -2.551 -7.301 5.142 1.00 0.38 C ATOM 1038 O HIS A 70 -3.507 -6.788 5.732 1.00 0.46 O ATOM 1039 CB HIS A 70 -1.762 -9.557 6.137 1.00 0.67 C ATOM 1040 CG HIS A 70 -2.604 -9.947 7.323 1.00 1.61 C ATOM 1041 ND1 HIS A 70 -2.424 -11.068 8.103 1.00 3.31 N ATOM 1042 CD2 HIS A 70 -3.792 -9.388 7.691 1.00 1.76 C ATOM 1043 CE1 HIS A 70 -3.464 -11.142 8.954 1.00 3.94 C ATOM 1044 NE2 HIS A 70 -4.326 -10.132 8.746 1.00 2.98 N ATOM 0 H HIS A 70 -1.889 -7.344 7.794 1.00 0.44 H new ATOM 0 HA HIS A 70 -0.603 -8.102 5.224 1.00 0.39 H new ATOM 0 HB2 HIS A 70 -2.250 -9.949 5.245 1.00 0.67 H new ATOM 0 HB3 HIS A 70 -0.805 -10.071 6.230 1.00 0.67 H new ATOM 0 HD2 HIS A 70 -4.244 -8.516 7.242 1.00 1.76 H new ATOM 0 HE1 HIS A 70 -3.589 -11.910 9.703 1.00 3.94 H new ATOM 0 HE2 HIS A 70 -5.191 -9.947 9.254 1.00 2.98 H new ATOM 1052 N VAL A 71 -2.331 -7.183 3.836 1.00 0.37 N ATOM 1053 CA VAL A 71 -3.249 -6.586 2.874 1.00 0.39 C ATOM 1054 C VAL A 71 -4.020 -7.684 2.147 1.00 0.43 C ATOM 1055 O VAL A 71 -3.517 -8.800 2.024 1.00 0.55 O ATOM 1056 CB VAL A 71 -2.482 -5.646 1.929 1.00 0.40 C ATOM 1057 CG1 VAL A 71 -1.585 -6.388 0.936 1.00 0.46 C ATOM 1058 CG2 VAL A 71 -3.401 -4.690 1.175 1.00 0.46 C ATOM 0 H VAL A 71 -1.470 -7.516 3.401 1.00 0.37 H new ATOM 0 HA VAL A 71 -3.989 -5.971 3.386 1.00 0.39 H new ATOM 0 HB VAL A 71 -1.840 -5.061 2.588 1.00 0.40 H new ATOM 0 HG11 VAL A 71 -1.073 -5.667 0.299 1.00 0.46 H new ATOM 0 HG12 VAL A 71 -0.848 -6.978 1.482 1.00 0.46 H new ATOM 0 HG13 VAL A 71 -2.194 -7.049 0.319 1.00 0.46 H new ATOM 0 HG21 VAL A 71 -2.805 -4.051 0.523 1.00 0.46 H new ATOM 0 HG22 VAL A 71 -4.108 -5.263 0.574 1.00 0.46 H new ATOM 0 HG23 VAL A 71 -3.948 -4.073 1.888 1.00 0.46 H new ATOM 1068 N VAL A 72 -5.234 -7.378 1.679 1.00 0.36 N ATOM 1069 CA VAL A 72 -6.032 -8.300 0.880 1.00 0.43 C ATOM 1070 C VAL A 72 -6.221 -7.725 -0.518 1.00 0.54 C ATOM 1071 O VAL A 72 -6.203 -6.511 -0.686 1.00 0.88 O ATOM 1072 CB VAL A 72 -7.389 -8.569 1.547 1.00 0.57 C ATOM 1073 CG1 VAL A 72 -7.223 -9.406 2.815 1.00 0.84 C ATOM 1074 CG2 VAL A 72 -8.153 -7.292 1.902 1.00 0.81 C ATOM 0 H VAL A 72 -5.688 -6.480 1.847 1.00 0.36 H new ATOM 0 HA VAL A 72 -5.507 -9.252 0.806 1.00 0.43 H new ATOM 0 HB VAL A 72 -7.972 -9.115 0.805 1.00 0.57 H new ATOM 0 HG11 VAL A 72 -8.200 -9.581 3.266 1.00 0.84 H new ATOM 0 HG12 VAL A 72 -6.764 -10.362 2.563 1.00 0.84 H new ATOM 0 HG13 VAL A 72 -6.587 -8.873 3.522 1.00 0.84 H new ATOM 0 HG21 VAL A 72 -9.102 -7.554 2.370 1.00 0.81 H new ATOM 0 HG22 VAL A 72 -7.560 -6.694 2.594 1.00 0.81 H new ATOM 0 HG23 VAL A 72 -8.342 -6.717 0.995 1.00 0.81 H new