USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 344 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 10 TYR OH : rot 30:sc= 0.326 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 145:sc= 0.357 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 145:sc= -0.0976 (180deg=-0.847) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -69:sc= 1.12 USER MOD Single : A 9 LYS NZ :NH3+ -118:sc= 0.00153 (180deg=-0.111) USER MOD Single : A 22 GLN : amide:sc= -0.0317 K(o=-0.032,f=-1.3!) USER MOD Single : A 24 THR OG1 : rot -109:sc= -0.936 USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= -0.023 (180deg=-0.419) USER MOD Single : A 27 ASN : amide:sc= -1.2 K(o=-1.2,f=-8.2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.894 -9.608 -4.123 1.00 0.00 N ATOM 2 CA VAL A 1 -7.139 -10.691 -3.454 1.00 0.00 C ATOM 3 C VAL A 1 -6.168 -10.100 -2.440 1.00 0.00 C ATOM 4 O VAL A 1 -5.757 -8.962 -2.558 1.00 0.00 O ATOM 5 CB VAL A 1 -6.335 -11.492 -4.497 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.438 -10.537 -5.287 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.463 -12.530 -3.783 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.070 -9.869 -5.114 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.802 -9.465 -3.636 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.341 -8.728 -4.090 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.848 -11.347 -2.948 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.022 -11.997 -5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.868 -11.101 -6.026 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.054 -9.794 -5.794 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.752 -10.035 -4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.894 -13.097 -4.520 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.775 -12.024 -3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.098 -13.209 -3.214 1.00 0.00 H new ATOM 19 N ILE A 2 -5.821 -10.886 -1.458 1.00 0.00 N ATOM 20 CA ILE A 2 -4.880 -10.392 -0.426 1.00 0.00 C ATOM 21 C ILE A 2 -3.625 -9.813 -1.068 1.00 0.00 C ATOM 22 O ILE A 2 -3.288 -10.140 -2.189 1.00 0.00 O ATOM 23 CB ILE A 2 -4.476 -11.575 0.464 1.00 0.00 C ATOM 24 CG1 ILE A 2 -5.728 -12.345 0.946 1.00 0.00 C ATOM 25 CG2 ILE A 2 -3.683 -11.033 1.686 1.00 0.00 C ATOM 26 CD1 ILE A 2 -6.822 -11.367 1.414 1.00 0.00 C ATOM 0 H ILE A 2 -6.149 -11.843 -1.330 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.368 -9.609 0.155 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.854 -12.263 -0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.112 -12.968 0.138 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.458 -13.014 1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.390 -11.864 2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.792 -10.511 1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.311 -10.344 2.250 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.694 -11.929 1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.442 -10.763 2.238 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.106 -10.716 0.587 1.00 0.00 H new ATOM 38 N ALA A 3 -2.954 -8.960 -0.339 1.00 0.00 N ATOM 39 CA ALA A 3 -1.711 -8.337 -0.877 1.00 0.00 C ATOM 40 C ALA A 3 -0.492 -9.206 -0.563 1.00 0.00 C ATOM 41 O ALA A 3 0.411 -8.779 0.126 1.00 0.00 O ATOM 42 CB ALA A 3 -1.536 -6.964 -0.196 1.00 0.00 C ATOM 0 H ALA A 3 -3.213 -8.669 0.604 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.793 -8.234 -1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.632 -6.484 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.399 -6.336 -0.417 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.453 -7.101 0.882 1.00 0.00 H new ATOM 48 N MET A 4 -0.494 -10.419 -1.079 1.00 0.00 N ATOM 49 CA MET A 4 0.662 -11.355 -0.828 1.00 0.00 C ATOM 50 C MET A 4 1.483 -11.754 -2.104 1.00 0.00 C ATOM 51 O MET A 4 2.582 -12.250 -1.963 1.00 0.00 O ATOM 52 CB MET A 4 0.109 -12.645 -0.181 1.00 0.00 C ATOM 53 CG MET A 4 -0.991 -13.242 -1.058 1.00 0.00 C ATOM 54 SD MET A 4 -1.777 -14.766 -0.484 1.00 0.00 S ATOM 55 CE MET A 4 -2.889 -14.991 -1.893 1.00 0.00 C ATOM 0 H MET A 4 -1.241 -10.801 -1.660 1.00 0.00 H new ATOM 0 HA MET A 4 1.354 -10.815 -0.182 1.00 0.00 H new ATOM 0 HB2 MET A 4 0.913 -13.369 -0.050 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.286 -12.424 0.811 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.768 -12.488 -1.183 1.00 0.00 H new ATOM 0 HG3 MET A 4 -0.569 -13.432 -2.045 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.483 -15.893 -1.747 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.551 -14.129 -1.975 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.303 -15.087 -2.807 1.00 0.00 H new ATOM 65 N PRO A 5 0.967 -11.543 -3.340 1.00 0.00 N ATOM 66 CA PRO A 5 1.743 -11.922 -4.525 1.00 0.00 C ATOM 67 C PRO A 5 2.951 -10.994 -4.702 1.00 0.00 C ATOM 68 O PRO A 5 4.083 -11.397 -4.519 1.00 0.00 O ATOM 69 CB PRO A 5 0.757 -11.763 -5.726 1.00 0.00 C ATOM 70 CG PRO A 5 -0.533 -11.071 -5.170 1.00 0.00 C ATOM 71 CD PRO A 5 -0.357 -10.944 -3.630 1.00 0.00 C ATOM 0 HA PRO A 5 2.135 -12.936 -4.445 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.206 -11.163 -6.517 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.518 -12.734 -6.160 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.670 -10.090 -5.624 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.419 -11.659 -5.409 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.395 -9.902 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.151 -11.468 -3.098 1.00 0.00 H new ATOM 79 N SER A 6 2.675 -9.768 -5.058 1.00 0.00 N ATOM 80 CA SER A 6 3.771 -8.779 -5.258 1.00 0.00 C ATOM 81 C SER A 6 3.296 -7.394 -4.852 1.00 0.00 C ATOM 82 O SER A 6 3.755 -6.396 -5.368 1.00 0.00 O ATOM 83 CB SER A 6 4.135 -8.756 -6.750 1.00 0.00 C ATOM 84 OG SER A 6 5.129 -7.748 -6.852 1.00 0.00 O ATOM 0 H SER A 6 1.734 -9.409 -5.219 1.00 0.00 H new ATOM 0 HA SER A 6 4.633 -9.058 -4.652 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.513 -9.723 -7.082 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.268 -8.524 -7.368 1.00 0.00 H new ATOM 0 HG SER A 6 4.723 -6.871 -6.692 1.00 0.00 H new ATOM 90 N VAL A 7 2.375 -7.363 -3.920 1.00 0.00 N ATOM 91 CA VAL A 7 1.832 -6.060 -3.441 1.00 0.00 C ATOM 92 C VAL A 7 2.528 -5.607 -2.161 1.00 0.00 C ATOM 93 O VAL A 7 3.138 -4.558 -2.124 1.00 0.00 O ATOM 94 CB VAL A 7 0.340 -6.266 -3.152 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.254 -4.980 -2.583 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.376 -6.616 -4.457 1.00 0.00 C ATOM 0 H VAL A 7 1.977 -8.188 -3.471 1.00 0.00 H new ATOM 0 HA VAL A 7 1.996 -5.295 -4.200 1.00 0.00 H new ATOM 0 HB VAL A 7 0.215 -7.073 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.314 -5.128 -2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.261 -4.719 -1.658 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.133 -4.173 -3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.438 -6.764 -4.261 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.249 -5.802 -5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.048 -7.531 -4.870 1.00 0.00 H new ATOM 106 N ARG A 8 2.426 -6.399 -1.129 1.00 0.00 N ATOM 107 CA ARG A 8 3.082 -6.012 0.144 1.00 0.00 C ATOM 108 C ARG A 8 4.593 -5.912 -0.029 1.00 0.00 C ATOM 109 O ARG A 8 5.222 -5.024 0.509 1.00 0.00 O ATOM 110 CB ARG A 8 2.778 -7.083 1.202 1.00 0.00 C ATOM 111 CG ARG A 8 3.367 -6.642 2.545 1.00 0.00 C ATOM 112 CD ARG A 8 2.846 -7.563 3.650 1.00 0.00 C ATOM 113 NE ARG A 8 3.339 -8.944 3.397 1.00 0.00 N ATOM 114 CZ ARG A 8 2.926 -9.923 4.155 1.00 0.00 C ATOM 115 NH1 ARG A 8 3.285 -9.945 5.409 1.00 0.00 N ATOM 116 NH2 ARG A 8 2.169 -10.847 3.630 1.00 0.00 N ATOM 0 H ARG A 8 1.923 -7.286 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 8 2.699 -5.039 0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.701 -7.227 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.203 -8.040 0.901 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.456 -6.679 2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.090 -5.609 2.755 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.187 -7.213 4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.756 -7.549 3.670 1.00 0.00 H new ATOM 0 HE ARG A 8 3.995 -9.124 2.637 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.879 -9.205 5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.972 -10.702 6.016 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.911 -10.796 2.645 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.836 -11.621 4.205 1.00 0.00 H new ATOM 130 N LYS A 9 5.150 -6.827 -0.778 1.00 0.00 N ATOM 131 CA LYS A 9 6.617 -6.793 -0.993 1.00 0.00 C ATOM 132 C LYS A 9 7.051 -5.440 -1.527 1.00 0.00 C ATOM 133 O LYS A 9 8.074 -4.923 -1.141 1.00 0.00 O ATOM 134 CB LYS A 9 6.979 -7.892 -2.005 1.00 0.00 C ATOM 135 CG LYS A 9 6.900 -9.287 -1.304 1.00 0.00 C ATOM 136 CD LYS A 9 6.421 -10.343 -2.305 1.00 0.00 C ATOM 137 CE LYS A 9 6.301 -11.692 -1.592 1.00 0.00 C ATOM 138 NZ LYS A 9 5.206 -11.651 -0.581 1.00 0.00 N ATOM 0 H LYS A 9 4.654 -7.587 -1.244 1.00 0.00 H new ATOM 0 HA LYS A 9 7.129 -6.961 -0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.296 -7.860 -2.854 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.982 -7.725 -2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.878 -9.563 -0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.217 -9.240 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.458 -10.053 -2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.122 -10.418 -3.136 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.103 -12.479 -2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.245 -11.938 -1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.602 -11.812 0.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.742 -10.720 -0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.508 -12.392 -0.795 1.00 0.00 H new ATOM 152 N TYR A 10 6.277 -4.891 -2.414 1.00 0.00 N ATOM 153 CA TYR A 10 6.649 -3.580 -2.964 1.00 0.00 C ATOM 154 C TYR A 10 6.748 -2.571 -1.818 1.00 0.00 C ATOM 155 O TYR A 10 7.692 -1.817 -1.719 1.00 0.00 O ATOM 156 CB TYR A 10 5.549 -3.156 -3.960 1.00 0.00 C ATOM 157 CG TYR A 10 5.582 -1.647 -4.161 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.877 -0.833 -3.316 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.320 -1.087 -5.175 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.896 0.527 -3.475 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.346 0.281 -5.345 1.00 0.00 C ATOM 162 CZ TYR A 10 5.632 1.102 -4.495 1.00 0.00 C ATOM 163 OH TYR A 10 5.649 2.472 -4.665 1.00 0.00 O ATOM 0 H TYR A 10 5.412 -5.294 -2.775 1.00 0.00 H new ATOM 0 HA TYR A 10 7.611 -3.625 -3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.697 -3.662 -4.914 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.571 -3.460 -3.586 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.299 -1.268 -2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.883 -1.722 -5.843 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.333 1.154 -2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.927 0.712 -6.147 1.00 0.00 H new ATOM 0 HH TYR A 10 5.528 2.911 -3.797 1.00 0.00 H new ATOM 173 N ALA A 11 5.761 -2.586 -0.986 1.00 0.00 N ATOM 174 CA ALA A 11 5.748 -1.659 0.163 1.00 0.00 C ATOM 175 C ALA A 11 7.072 -1.703 0.901 1.00 0.00 C ATOM 176 O ALA A 11 7.629 -0.686 1.259 1.00 0.00 O ATOM 177 CB ALA A 11 4.636 -2.110 1.127 1.00 0.00 C ATOM 0 H ALA A 11 4.954 -3.206 -1.052 1.00 0.00 H new ATOM 0 HA ALA A 11 5.578 -0.644 -0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.606 -1.440 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.676 -2.084 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.838 -3.126 1.466 1.00 0.00 H new ATOM 183 N ARG A 12 7.544 -2.890 1.113 1.00 0.00 N ATOM 184 CA ARG A 12 8.832 -3.045 1.827 1.00 0.00 C ATOM 185 C ARG A 12 9.955 -2.343 1.079 1.00 0.00 C ATOM 186 O ARG A 12 10.734 -1.620 1.666 1.00 0.00 O ATOM 187 CB ARG A 12 9.162 -4.544 1.935 1.00 0.00 C ATOM 188 CG ARG A 12 8.254 -5.182 2.991 1.00 0.00 C ATOM 189 CD ARG A 12 8.687 -6.634 3.223 1.00 0.00 C ATOM 190 NE ARG A 12 8.087 -7.119 4.509 1.00 0.00 N ATOM 191 CZ ARG A 12 6.913 -7.697 4.500 1.00 0.00 C ATOM 192 NH1 ARG A 12 6.763 -8.807 3.835 1.00 0.00 N ATOM 193 NH2 ARG A 12 5.931 -7.144 5.162 1.00 0.00 N ATOM 0 H ARG A 12 7.096 -3.759 0.824 1.00 0.00 H new ATOM 0 HA ARG A 12 8.741 -2.598 2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.017 -5.031 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.209 -4.680 2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.311 -4.620 3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.215 -5.149 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.361 -7.262 2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.774 -6.701 3.265 1.00 0.00 H new ATOM 0 HE ARG A 12 8.592 -6.999 5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.553 -9.211 3.333 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.855 -9.272 3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.087 -6.276 5.674 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.009 -7.581 5.166 1.00 0.00 H new ATOM 207 N GLU A 13 10.022 -2.566 -0.205 1.00 0.00 N ATOM 208 CA GLU A 13 11.096 -1.911 -0.993 1.00 0.00 C ATOM 209 C GLU A 13 11.122 -0.417 -0.711 1.00 0.00 C ATOM 210 O GLU A 13 12.173 0.175 -0.568 1.00 0.00 O ATOM 211 CB GLU A 13 10.815 -2.128 -2.491 1.00 0.00 C ATOM 212 CG GLU A 13 11.062 -3.594 -2.842 1.00 0.00 C ATOM 213 CD GLU A 13 10.623 -3.843 -4.287 1.00 0.00 C ATOM 214 OE1 GLU A 13 9.656 -3.212 -4.678 1.00 0.00 O ATOM 215 OE2 GLU A 13 11.281 -4.655 -4.919 1.00 0.00 O ATOM 0 H GLU A 13 9.388 -3.165 -0.734 1.00 0.00 H new ATOM 0 HA GLU A 13 12.057 -2.344 -0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.786 -1.855 -2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.459 -1.485 -3.091 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.118 -3.837 -2.723 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.507 -4.242 -2.163 1.00 0.00 H new ATOM 222 N LYS A 14 9.953 0.170 -0.633 1.00 0.00 N ATOM 223 CA LYS A 14 9.876 1.631 -0.360 1.00 0.00 C ATOM 224 C LYS A 14 9.921 1.905 1.141 1.00 0.00 C ATOM 225 O LYS A 14 10.220 3.002 1.564 1.00 0.00 O ATOM 226 CB LYS A 14 8.543 2.157 -0.914 1.00 0.00 C ATOM 227 CG LYS A 14 8.442 1.822 -2.412 1.00 0.00 C ATOM 228 CD LYS A 14 9.599 2.508 -3.182 1.00 0.00 C ATOM 229 CE LYS A 14 9.182 2.739 -4.645 1.00 0.00 C ATOM 230 NZ LYS A 14 8.334 3.959 -4.756 1.00 0.00 N ATOM 0 H LYS A 14 9.055 -0.300 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 14 10.724 2.127 -0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.710 1.708 -0.373 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.475 3.235 -0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.486 0.743 -2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.482 2.157 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.849 3.458 -2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.494 1.887 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.069 2.846 -5.270 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.634 1.872 -5.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.534 4.440 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.330 3.688 -4.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.545 4.601 -3.966 1.00 0.00 H new ATOM 244 N GLY A 15 9.622 0.897 1.921 1.00 0.00 N ATOM 245 CA GLY A 15 9.643 1.081 3.406 1.00 0.00 C ATOM 246 C GLY A 15 8.323 1.690 3.889 1.00 0.00 C ATOM 247 O GLY A 15 8.293 2.424 4.859 1.00 0.00 O ATOM 0 H GLY A 15 9.367 -0.037 1.599 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.808 0.121 3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.474 1.729 3.687 1.00 0.00 H new ATOM 251 N VAL A 16 7.251 1.370 3.198 1.00 0.00 N ATOM 252 CA VAL A 16 5.909 1.915 3.591 1.00 0.00 C ATOM 253 C VAL A 16 5.060 0.834 4.265 1.00 0.00 C ATOM 254 O VAL A 16 5.134 -0.327 3.915 1.00 0.00 O ATOM 255 CB VAL A 16 5.193 2.392 2.299 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.703 2.649 2.579 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.835 3.699 1.829 1.00 0.00 C ATOM 0 H VAL A 16 7.247 0.758 2.382 1.00 0.00 H new ATOM 0 HA VAL A 16 6.040 2.736 4.296 1.00 0.00 H new ATOM 0 HB VAL A 16 5.288 1.621 1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.213 2.983 1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.234 1.728 2.926 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.604 3.418 3.345 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.339 4.042 0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.732 4.455 2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.892 3.532 1.623 1.00 0.00 H new ATOM 267 N ASP A 17 4.267 1.247 5.225 1.00 0.00 N ATOM 268 CA ASP A 17 3.397 0.274 5.944 1.00 0.00 C ATOM 269 C ASP A 17 2.037 0.173 5.259 1.00 0.00 C ATOM 270 O ASP A 17 1.215 1.061 5.368 1.00 0.00 O ATOM 271 CB ASP A 17 3.192 0.781 7.381 1.00 0.00 C ATOM 272 CG ASP A 17 2.536 -0.321 8.216 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.675 -0.981 7.660 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.934 -0.441 9.363 1.00 0.00 O ATOM 0 H ASP A 17 4.187 2.214 5.538 1.00 0.00 H new ATOM 0 HA ASP A 17 3.869 -0.708 5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.149 1.064 7.819 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.566 1.673 7.379 1.00 0.00 H new ATOM 279 N ILE A 18 1.828 -0.911 4.562 1.00 0.00 N ATOM 280 CA ILE A 18 0.534 -1.106 3.853 1.00 0.00 C ATOM 281 C ILE A 18 -0.650 -0.654 4.701 1.00 0.00 C ATOM 282 O ILE A 18 -1.576 -0.036 4.217 1.00 0.00 O ATOM 283 CB ILE A 18 0.400 -2.606 3.534 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.654 -2.811 2.457 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.031 -3.390 4.802 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.686 -4.288 2.045 1.00 0.00 C ATOM 0 H ILE A 18 2.500 -1.671 4.454 1.00 0.00 H new ATOM 0 HA ILE A 18 0.527 -0.504 2.944 1.00 0.00 H new ATOM 0 HB ILE A 18 1.367 -2.972 3.188 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.632 -2.505 2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.431 -2.186 1.592 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.122 -4.449 4.561 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.718 -3.258 5.583 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.992 -3.014 5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.442 -4.434 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.290 -4.579 1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.929 -4.902 2.912 1.00 0.00 H new ATOM 298 N ARG A 19 -0.590 -0.977 5.945 1.00 0.00 N ATOM 299 CA ARG A 19 -1.690 -0.590 6.867 1.00 0.00 C ATOM 300 C ARG A 19 -2.007 0.907 6.785 1.00 0.00 C ATOM 301 O ARG A 19 -3.124 1.290 6.502 1.00 0.00 O ATOM 302 CB ARG A 19 -1.248 -0.915 8.302 1.00 0.00 C ATOM 303 CG ARG A 19 -2.423 -0.676 9.255 1.00 0.00 C ATOM 304 CD ARG A 19 -2.093 -1.284 10.623 1.00 0.00 C ATOM 305 NE ARG A 19 -3.091 -0.804 11.626 1.00 0.00 N ATOM 306 CZ ARG A 19 -4.368 -0.876 11.351 1.00 0.00 C ATOM 307 NH1 ARG A 19 -4.935 0.125 10.737 1.00 0.00 N ATOM 308 NH2 ARG A 19 -5.030 -1.944 11.699 1.00 0.00 N ATOM 0 H ARG A 19 0.175 -1.496 6.375 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.586 -1.141 6.583 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.916 -1.951 8.367 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.401 -0.290 8.585 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.614 0.392 9.355 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.331 -1.126 8.853 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.112 -2.372 10.565 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.086 -0.999 10.928 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.779 -0.423 12.519 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.384 0.944 10.480 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.930 0.089 10.513 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.552 -2.707 12.178 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.026 -2.016 11.492 1.00 0.00 H new ATOM 322 N LEU A 20 -1.016 1.724 7.031 1.00 0.00 N ATOM 323 CA LEU A 20 -1.243 3.189 6.975 1.00 0.00 C ATOM 324 C LEU A 20 -1.883 3.613 5.664 1.00 0.00 C ATOM 325 O LEU A 20 -2.618 4.581 5.615 1.00 0.00 O ATOM 326 CB LEU A 20 0.114 3.903 7.096 1.00 0.00 C ATOM 327 CG LEU A 20 0.713 3.667 8.493 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.102 4.322 8.542 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.198 4.299 9.579 1.00 0.00 C ATOM 0 H LEU A 20 -0.066 1.437 7.267 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.914 3.456 7.791 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.798 3.533 6.332 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.012 4.972 6.922 1.00 0.00 H new ATOM 0 HG LEU A 20 0.791 2.597 8.684 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.544 4.165 9.526 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.742 3.875 7.782 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.007 5.391 8.353 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.236 4.126 10.564 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.283 5.371 9.404 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.188 3.844 9.533 1.00 0.00 H new ATOM 341 N VAL A 21 -1.600 2.892 4.624 1.00 0.00 N ATOM 342 CA VAL A 21 -2.195 3.258 3.312 1.00 0.00 C ATOM 343 C VAL A 21 -3.710 3.185 3.346 1.00 0.00 C ATOM 344 O VAL A 21 -4.286 2.326 3.985 1.00 0.00 O ATOM 345 CB VAL A 21 -1.665 2.292 2.247 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.012 2.839 0.862 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.143 2.193 2.382 1.00 0.00 C ATOM 0 H VAL A 21 -0.990 2.074 4.621 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.915 4.285 3.079 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.114 1.307 2.378 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.638 2.158 0.098 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.094 2.932 0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.551 3.818 0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.245 1.508 1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.300 3.179 2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.111 1.822 3.375 1.00 0.00 H new ATOM 357 N GLN A 22 -4.340 4.106 2.641 1.00 0.00 N ATOM 358 CA GLN A 22 -5.824 4.130 2.603 1.00 0.00 C ATOM 359 C GLN A 22 -6.337 4.508 1.216 1.00 0.00 C ATOM 360 O GLN A 22 -7.137 5.411 1.076 1.00 0.00 O ATOM 361 CB GLN A 22 -6.280 5.197 3.595 1.00 0.00 C ATOM 362 CG GLN A 22 -6.022 4.694 5.014 1.00 0.00 C ATOM 363 CD GLN A 22 -6.669 5.649 6.019 1.00 0.00 C ATOM 364 OE1 GLN A 22 -7.653 6.301 5.729 1.00 0.00 O ATOM 365 NE2 GLN A 22 -6.150 5.759 7.211 1.00 0.00 N ATOM 0 H GLN A 22 -3.881 4.835 2.096 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.211 3.142 2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.741 6.128 3.421 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.340 5.411 3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.430 3.690 5.135 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.950 4.627 5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.324 5.214 7.460 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.570 6.390 7.894 1.00 0.00 H new ATOM 374 N GLY A 23 -5.873 3.812 0.213 1.00 0.00 N ATOM 375 CA GLY A 23 -6.342 4.141 -1.166 1.00 0.00 C ATOM 376 C GLY A 23 -7.803 3.722 -1.316 1.00 0.00 C ATOM 377 O GLY A 23 -8.689 4.357 -0.782 1.00 0.00 O ATOM 0 H GLY A 23 -5.204 3.046 0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.237 5.210 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.727 3.627 -1.904 1.00 0.00 H new ATOM 381 N THR A 24 -8.026 2.662 -2.040 1.00 0.00 N ATOM 382 CA THR A 24 -9.410 2.196 -2.227 1.00 0.00 C ATOM 383 C THR A 24 -9.897 1.524 -0.948 1.00 0.00 C ATOM 384 O THR A 24 -11.006 1.746 -0.507 1.00 0.00 O ATOM 385 CB THR A 24 -9.407 1.184 -3.375 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.135 0.580 -3.325 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.438 1.897 -4.736 1.00 0.00 C ATOM 0 H THR A 24 -7.308 2.106 -2.505 1.00 0.00 H new ATOM 0 HA THR A 24 -10.072 3.031 -2.456 1.00 0.00 H new ATOM 0 HB THR A 24 -10.259 0.510 -3.278 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.600 0.880 -4.090 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.435 1.156 -5.535 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.340 2.505 -4.808 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.561 2.537 -4.832 1.00 0.00 H new ATOM 395 N GLY A 25 -9.047 0.707 -0.382 1.00 0.00 N ATOM 396 CA GLY A 25 -9.421 0.000 0.869 1.00 0.00 C ATOM 397 C GLY A 25 -8.161 -0.491 1.587 1.00 0.00 C ATOM 398 O GLY A 25 -7.383 -1.232 1.026 1.00 0.00 O ATOM 0 H GLY A 25 -8.112 0.502 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.984 0.668 1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.071 -0.844 0.639 1.00 0.00 H new ATOM 402 N LYS A 26 -7.985 -0.061 2.810 1.00 0.00 N ATOM 403 CA LYS A 26 -6.781 -0.495 3.571 1.00 0.00 C ATOM 404 C LYS A 26 -6.939 -1.920 4.080 1.00 0.00 C ATOM 405 O LYS A 26 -6.544 -2.237 5.184 1.00 0.00 O ATOM 406 CB LYS A 26 -6.611 0.437 4.783 1.00 0.00 C ATOM 407 CG LYS A 26 -7.868 0.351 5.664 1.00 0.00 C ATOM 408 CD LYS A 26 -7.846 1.483 6.691 1.00 0.00 C ATOM 409 CE LYS A 26 -8.909 1.210 7.757 1.00 0.00 C ATOM 410 NZ LYS A 26 -10.219 0.904 7.120 1.00 0.00 N ATOM 0 H LYS A 26 -8.617 0.565 3.308 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.915 -0.453 2.911 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.729 0.151 5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.455 1.463 4.449 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.764 0.422 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.906 -0.614 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.861 1.554 7.152 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.039 2.438 6.203 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.598 0.374 8.383 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.009 2.077 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.979 1.005 7.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.385 1.564 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.210 -0.071 6.758 1.00 0.00 H new ATOM 424 N ASN A 27 -7.501 -2.760 3.260 1.00 0.00 N ATOM 425 CA ASN A 27 -7.699 -4.182 3.676 1.00 0.00 C ATOM 426 C ASN A 27 -7.476 -5.120 2.508 1.00 0.00 C ATOM 427 O ASN A 27 -6.706 -4.836 1.617 1.00 0.00 O ATOM 428 CB ASN A 27 -9.148 -4.341 4.181 1.00 0.00 C ATOM 429 CG ASN A 27 -10.126 -4.178 3.014 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.946 -3.343 2.151 1.00 0.00 O ATOM 431 ND2 ASN A 27 -11.172 -4.955 2.954 1.00 0.00 N ATOM 0 H ASN A 27 -7.832 -2.529 2.323 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.983 -4.430 4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.277 -5.321 4.641 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.358 -3.598 4.950 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.835 -4.860 2.184 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.327 -5.658 3.677 1.00 0.00 H new ATOM 438 N GLY A 28 -8.146 -6.215 2.534 1.00 0.00 N ATOM 439 CA GLY A 28 -7.986 -7.191 1.427 1.00 0.00 C ATOM 440 C GLY A 28 -8.199 -6.500 0.077 1.00 0.00 C ATOM 441 O GLY A 28 -7.958 -7.080 -0.963 1.00 0.00 O ATOM 0 H GLY A 28 -8.800 -6.486 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.991 -7.634 1.464 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.701 -8.005 1.544 1.00 0.00 H new ATOM 445 N ARG A 29 -8.651 -5.260 0.122 1.00 0.00 N ATOM 446 CA ARG A 29 -8.889 -4.504 -1.152 1.00 0.00 C ATOM 447 C ARG A 29 -7.778 -3.503 -1.434 1.00 0.00 C ATOM 448 O ARG A 29 -8.002 -2.490 -2.064 1.00 0.00 O ATOM 449 CB ARG A 29 -10.215 -3.738 -1.022 1.00 0.00 C ATOM 450 CG ARG A 29 -11.334 -4.719 -0.652 1.00 0.00 C ATOM 451 CD ARG A 29 -11.456 -5.802 -1.739 1.00 0.00 C ATOM 452 NE ARG A 29 -12.851 -6.345 -1.729 1.00 0.00 N ATOM 453 CZ ARG A 29 -13.356 -6.857 -2.822 1.00 0.00 C ATOM 454 NH1 ARG A 29 -13.074 -8.094 -3.127 1.00 0.00 N ATOM 455 NH2 ARG A 29 -14.126 -6.116 -3.573 1.00 0.00 N ATOM 0 H ARG A 29 -8.862 -4.747 0.978 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.917 -5.220 -1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.128 -2.964 -0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.452 -3.236 -1.960 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.122 -5.181 0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.279 -4.186 -0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.222 -5.382 -2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.739 -6.602 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.406 -6.316 -0.873 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.469 -8.644 -2.517 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.458 -8.511 -3.975 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.326 -5.153 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.527 -6.501 -4.428 1.00 0.00 H new ATOM 469 N VAL A 30 -6.604 -3.801 -0.967 1.00 0.00 N ATOM 470 CA VAL A 30 -5.460 -2.865 -1.208 1.00 0.00 C ATOM 471 C VAL A 30 -4.883 -3.142 -2.594 1.00 0.00 C ATOM 472 O VAL A 30 -4.574 -4.271 -2.923 1.00 0.00 O ATOM 473 CB VAL A 30 -4.377 -3.102 -0.109 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.009 -2.581 -0.586 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.777 -2.334 1.157 1.00 0.00 C ATOM 0 H VAL A 30 -6.380 -4.641 -0.433 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.793 -1.828 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.306 -4.171 0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.263 -2.753 0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.715 -3.108 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.078 -1.513 -0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.027 -2.493 1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.845 -1.270 0.931 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.744 -2.693 1.510 1.00 0.00 H new ATOM 485 N LEU A 31 -4.744 -2.106 -3.389 1.00 0.00 N ATOM 486 CA LEU A 31 -4.185 -2.300 -4.773 1.00 0.00 C ATOM 487 C LEU A 31 -2.710 -1.927 -4.849 1.00 0.00 C ATOM 488 O LEU A 31 -2.120 -1.478 -3.889 1.00 0.00 O ATOM 489 CB LEU A 31 -4.968 -1.375 -5.735 1.00 0.00 C ATOM 490 CG LEU A 31 -6.301 -2.031 -6.108 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.173 -2.177 -4.851 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.022 -1.142 -7.127 1.00 0.00 C ATOM 0 H LEU A 31 -4.989 -1.146 -3.147 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.283 -3.352 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.146 -0.409 -5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.380 -1.186 -6.633 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.120 -3.017 -6.536 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.121 -2.644 -5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.656 -2.798 -4.120 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.361 -1.193 -4.422 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.973 -1.599 -7.400 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.204 -0.160 -6.689 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.403 -1.033 -8.017 1.00 0.00 H new ATOM 504 N LYS A 32 -2.142 -2.137 -6.011 1.00 0.00 N ATOM 505 CA LYS A 32 -0.719 -1.805 -6.192 1.00 0.00 C ATOM 506 C LYS A 32 -0.577 -0.299 -6.287 1.00 0.00 C ATOM 507 O LYS A 32 0.381 0.277 -5.806 1.00 0.00 O ATOM 508 CB LYS A 32 -0.229 -2.445 -7.503 1.00 0.00 C ATOM 509 CG LYS A 32 1.267 -2.166 -7.675 1.00 0.00 C ATOM 510 CD LYS A 32 1.796 -2.992 -8.850 1.00 0.00 C ATOM 511 CE LYS A 32 3.232 -2.567 -9.160 1.00 0.00 C ATOM 512 NZ LYS A 32 3.728 -3.253 -10.388 1.00 0.00 N ATOM 0 H LYS A 32 -2.610 -2.523 -6.831 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.132 -2.178 -5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.411 -3.520 -7.486 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.786 -2.041 -8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.434 -1.104 -7.856 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.805 -2.422 -6.762 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.763 -4.054 -8.607 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.164 -2.846 -9.726 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.276 -1.487 -9.297 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.879 -2.807 -8.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.704 -2.952 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.705 -4.283 -10.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.121 -3.003 -11.195 1.00 0.00 H new ATOM 526 N GLU A 33 -1.552 0.316 -6.909 1.00 0.00 N ATOM 527 CA GLU A 33 -1.510 1.782 -7.052 1.00 0.00 C ATOM 528 C GLU A 33 -1.885 2.415 -5.727 1.00 0.00 C ATOM 529 O GLU A 33 -1.790 3.613 -5.547 1.00 0.00 O ATOM 530 CB GLU A 33 -2.546 2.207 -8.111 1.00 0.00 C ATOM 531 CG GLU A 33 -2.228 1.517 -9.448 1.00 0.00 C ATOM 532 CD GLU A 33 -1.096 2.266 -10.158 1.00 0.00 C ATOM 533 OE1 GLU A 33 0.002 2.213 -9.629 1.00 0.00 O ATOM 534 OE2 GLU A 33 -1.394 2.849 -11.186 1.00 0.00 O ATOM 0 H GLU A 33 -2.367 -0.141 -7.318 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.511 2.100 -7.351 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.550 1.939 -7.781 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.530 3.290 -8.236 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.938 0.481 -9.274 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.117 1.498 -10.079 1.00 0.00 H new ATOM 541 N ASP A 34 -2.311 1.577 -4.819 1.00 0.00 N ATOM 542 CA ASP A 34 -2.709 2.060 -3.489 1.00 0.00 C ATOM 543 C ASP A 34 -1.493 2.612 -2.742 1.00 0.00 C ATOM 544 O ASP A 34 -1.510 3.730 -2.252 1.00 0.00 O ATOM 545 CB ASP A 34 -3.292 0.836 -2.727 1.00 0.00 C ATOM 546 CG ASP A 34 -4.371 1.279 -1.750 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.095 2.214 -1.027 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.415 0.642 -1.782 1.00 0.00 O ATOM 0 H ASP A 34 -2.397 0.570 -4.955 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.443 2.862 -3.567 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.708 0.122 -3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.495 0.322 -2.189 1.00 0.00 H new ATOM 553 N ILE A 35 -0.455 1.822 -2.677 1.00 0.00 N ATOM 554 CA ILE A 35 0.761 2.272 -1.979 1.00 0.00 C ATOM 555 C ILE A 35 1.522 3.297 -2.813 1.00 0.00 C ATOM 556 O ILE A 35 2.144 4.199 -2.281 1.00 0.00 O ATOM 557 CB ILE A 35 1.648 1.052 -1.724 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.781 -0.084 -1.156 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.728 1.450 -0.692 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.655 -1.153 -0.488 1.00 0.00 C ATOM 0 H ILE A 35 -0.406 0.886 -3.080 1.00 0.00 H new ATOM 0 HA ILE A 35 0.482 2.747 -1.038 1.00 0.00 H new ATOM 0 HB ILE A 35 2.120 0.716 -2.647 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.074 0.319 -0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.194 -0.535 -1.956 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.374 0.595 -0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.325 2.271 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.248 1.765 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.021 -1.947 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.344 -1.570 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.222 -0.703 0.327 1.00 0.00 H new ATOM 572 N ASP A 36 1.470 3.152 -4.111 1.00 0.00 N ATOM 573 CA ASP A 36 2.190 4.126 -4.966 1.00 0.00 C ATOM 574 C ASP A 36 1.789 5.538 -4.577 1.00 0.00 C ATOM 575 O ASP A 36 2.608 6.432 -4.518 1.00 0.00 O ATOM 576 CB ASP A 36 1.786 3.887 -6.423 1.00 0.00 C ATOM 577 CG ASP A 36 2.338 2.537 -6.889 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.353 1.643 -6.059 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.715 2.478 -8.048 1.00 0.00 O ATOM 0 H ASP A 36 0.968 2.414 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 36 3.266 4.002 -4.840 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.700 3.901 -6.518 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.171 4.687 -7.055 1.00 0.00 H new ATOM 584 N ALA A 37 0.519 5.707 -4.319 1.00 0.00 N ATOM 585 CA ALA A 37 0.022 7.045 -3.929 1.00 0.00 C ATOM 586 C ALA A 37 0.481 7.396 -2.518 1.00 0.00 C ATOM 587 O ALA A 37 0.720 8.543 -2.210 1.00 0.00 O ATOM 588 CB ALA A 37 -1.515 7.018 -3.956 1.00 0.00 C ATOM 0 H ALA A 37 -0.189 4.974 -4.363 1.00 0.00 H new ATOM 0 HA ALA A 37 0.413 7.790 -4.623 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.901 7.997 -3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.857 6.772 -4.961 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.878 6.266 -3.255 1.00 0.00 H new ATOM 594 N PHE A 38 0.592 6.395 -1.679 1.00 0.00 N ATOM 595 CA PHE A 38 1.035 6.661 -0.285 1.00 0.00 C ATOM 596 C PHE A 38 2.218 7.607 -0.251 1.00 0.00 C ATOM 597 O PHE A 38 2.100 8.748 0.152 1.00 0.00 O ATOM 598 CB PHE A 38 1.493 5.354 0.353 1.00 0.00 C ATOM 599 CG PHE A 38 1.821 5.623 1.808 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.808 5.725 2.727 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.134 5.752 2.228 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.088 5.945 4.055 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.416 5.975 3.560 1.00 0.00 C ATOM 604 CZ PHE A 38 2.393 6.071 4.474 1.00 0.00 C ATOM 0 H PHE A 38 0.397 5.419 -1.900 1.00 0.00 H new ATOM 0 HA PHE A 38 0.194 7.103 0.249 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.711 4.599 0.274 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.368 4.964 -0.167 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.219 5.632 2.405 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.939 5.678 1.512 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.283 6.019 4.771 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.441 6.074 3.885 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.613 6.245 5.517 1.00 0.00 H new ATOM 614 N LEU A 39 3.341 7.112 -0.685 1.00 0.00 N ATOM 615 CA LEU A 39 4.554 7.955 -0.688 1.00 0.00 C ATOM 616 C LEU A 39 4.440 9.087 -1.705 1.00 0.00 C ATOM 617 O LEU A 39 5.067 10.118 -1.557 1.00 0.00 O ATOM 618 CB LEU A 39 5.752 7.060 -1.056 1.00 0.00 C ATOM 619 CG LEU A 39 7.068 7.857 -0.925 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.330 8.206 0.560 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.221 6.994 -1.456 1.00 0.00 C ATOM 0 H LEU A 39 3.466 6.162 -1.036 1.00 0.00 H new ATOM 0 HA LEU A 39 4.683 8.402 0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.779 6.188 -0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.641 6.691 -2.076 1.00 0.00 H new ATOM 0 HG LEU A 39 6.994 8.781 -1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.260 8.768 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.506 8.809 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.408 7.287 1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.158 7.545 -1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.286 6.075 -0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.040 6.749 -2.502 1.00 0.00 H new ATOM 633 N ALA A 40 3.634 8.882 -2.715 1.00 0.00 N ATOM 634 CA ALA A 40 3.469 9.938 -3.750 1.00 0.00 C ATOM 635 C ALA A 40 4.814 10.546 -4.137 1.00 0.00 C ATOM 636 O ALA A 40 4.871 11.614 -4.711 1.00 0.00 O ATOM 637 CB ALA A 40 2.577 11.041 -3.171 1.00 0.00 C ATOM 0 H ALA A 40 3.088 8.034 -2.865 1.00 0.00 H new ATOM 0 HA ALA A 40 3.024 9.494 -4.640 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.442 11.827 -3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.606 10.622 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.047 11.459 -2.281 1.00 0.00 H new ATOM 643 N GLY A 41 5.871 9.852 -3.819 1.00 0.00 N ATOM 644 CA GLY A 41 7.218 10.378 -4.162 1.00 0.00 C ATOM 645 C GLY A 41 7.415 10.386 -5.679 1.00 0.00 C ATOM 646 O GLY A 41 8.479 10.707 -6.169 1.00 0.00 O ATOM 0 H GLY A 41 5.860 8.951 -3.341 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.332 11.388 -3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.986 9.764 -3.692 1.00 0.00 H new ATOM 650 N GLY A 42 6.381 10.027 -6.393 1.00 0.00 N ATOM 651 CA GLY A 42 6.489 10.007 -7.873 1.00 0.00 C ATOM 652 C GLY A 42 5.104 9.887 -8.512 1.00 0.00 C ATOM 653 O GLY A 42 4.963 9.966 -9.718 1.00 0.00 O ATOM 0 H GLY A 42 5.475 9.750 -6.015 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.978 10.917 -8.220 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.114 9.171 -8.186 1.00 0.00 H new ATOM 657 N ALA A 43 4.109 9.699 -7.692 1.00 0.00 N ATOM 658 CA ALA A 43 2.734 9.573 -8.232 1.00 0.00 C ATOM 659 C ALA A 43 1.715 9.500 -7.103 1.00 0.00 C ATOM 660 CB ALA A 43 2.657 8.278 -9.056 1.00 0.00 C ATOM 0 H ALA A 43 4.190 9.628 -6.678 1.00 0.00 H new ATOM 0 HA ALA A 43 2.509 10.444 -8.848 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.652 8.165 -9.463 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.377 8.323 -9.873 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.887 7.426 -8.417 1.00 0.00 H new TER 666 ALA A 43