USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= -0.0104 (180deg=-0.0621) USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= -0.186 (180deg=-1.51!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.229 K(o=-0.23,f=-2.2!) USER MOD Single : A 18 ASN : amide:sc= 0.0196 X(o=0.02,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.64 K(o=-1.6,f=-3.6!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 62:sc= 0.649 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= -1.01 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.043) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.380 16.823 -14.505 1.00 64.21 N ATOM 2 CA GLY A 1 -2.197 17.231 -13.377 1.00 30.23 C ATOM 3 C GLY A 1 -2.312 16.147 -12.323 1.00 25.15 C ATOM 4 O GLY A 1 -3.412 15.699 -12.002 1.00 52.45 O ATOM 0 H1 GLY A 1 -1.332 17.598 -15.197 1.00 64.21 H new ATOM 0 H2 GLY A 1 -0.421 16.595 -14.174 1.00 64.21 H new ATOM 0 H3 GLY A 1 -1.801 15.984 -14.953 1.00 64.21 H new ATOM 0 HA2 GLY A 1 -1.769 18.127 -12.927 1.00 30.23 H new ATOM 0 HA3 GLY A 1 -3.193 17.497 -13.731 1.00 30.23 H new ATOM 10 N ILE A 2 -1.173 15.725 -11.785 1.00 4.14 N ATOM 11 CA ILE A 2 -1.150 14.687 -10.762 1.00 3.31 C ATOM 12 C ILE A 2 -2.042 15.059 -9.581 1.00 31.41 C ATOM 13 O ILE A 2 -2.598 14.189 -8.911 1.00 70.12 O ATOM 14 CB ILE A 2 0.280 14.430 -10.250 1.00 41.12 C ATOM 15 CG1 ILE A 2 0.284 13.285 -9.235 1.00 61.24 C ATOM 16 CG2 ILE A 2 0.855 15.695 -9.632 1.00 24.11 C ATOM 17 CD1 ILE A 2 -0.059 11.941 -9.840 1.00 32.04 C ATOM 0 H ILE A 2 -0.254 16.086 -12.041 1.00 4.14 H new ATOM 0 HA ILE A 2 -1.528 13.777 -11.228 1.00 3.31 H new ATOM 0 HB ILE A 2 0.907 14.143 -11.094 1.00 41.12 H new ATOM 0 HG12 ILE A 2 1.268 13.225 -8.771 1.00 61.24 H new ATOM 0 HG13 ILE A 2 -0.429 13.510 -8.442 1.00 61.24 H new ATOM 0 HG21 ILE A 2 1.866 15.498 -9.275 1.00 24.11 H new ATOM 0 HG22 ILE A 2 0.883 16.486 -10.381 1.00 24.11 H new ATOM 0 HG23 ILE A 2 0.229 16.009 -8.796 1.00 24.11 H new ATOM 0 HD11 ILE A 2 -0.037 11.176 -9.064 1.00 32.04 H new ATOM 0 HD12 ILE A 2 -1.056 11.984 -10.280 1.00 32.04 H new ATOM 0 HD13 ILE A 2 0.668 11.694 -10.613 1.00 32.04 H new ATOM 29 N HIS A 3 -2.173 16.358 -9.333 1.00 3.30 N ATOM 30 CA HIS A 3 -2.999 16.847 -8.234 1.00 75.01 C ATOM 31 C HIS A 3 -4.470 16.893 -8.639 1.00 33.31 C ATOM 32 O HIS A 3 -4.834 17.537 -9.624 1.00 13.13 O ATOM 33 CB HIS A 3 -2.534 18.236 -7.798 1.00 43.21 C ATOM 34 CG HIS A 3 -3.047 18.643 -6.450 1.00 11.23 C ATOM 35 ND1 HIS A 3 -3.145 19.958 -6.048 1.00 63.41 N ATOM 36 CD2 HIS A 3 -3.492 17.899 -5.410 1.00 34.22 C ATOM 37 CE1 HIS A 3 -3.627 20.006 -4.819 1.00 43.35 C ATOM 38 NE2 HIS A 3 -3.845 18.770 -4.409 1.00 53.55 N ATOM 0 H HIS A 3 -1.718 17.091 -9.878 1.00 3.30 H new ATOM 0 HA HIS A 3 -2.892 16.157 -7.397 1.00 75.01 H new ATOM 0 HB2 HIS A 3 -1.444 18.258 -7.785 1.00 43.21 H new ATOM 0 HB3 HIS A 3 -2.859 18.968 -8.538 1.00 43.21 H new ATOM 0 HD2 HIS A 3 -3.557 16.822 -5.374 1.00 34.22 H new ATOM 0 HE1 HIS A 3 -3.811 20.903 -4.247 1.00 43.35 H new ATOM 0 HE2 HIS A 3 -4.216 18.505 -3.496 1.00 53.55 H new ATOM 46 N LYS A 4 -5.311 16.207 -7.873 1.00 70.31 N ATOM 47 CA LYS A 4 -6.742 16.169 -8.151 1.00 64.53 C ATOM 48 C LYS A 4 -7.512 17.035 -7.157 1.00 15.51 C ATOM 49 O LYS A 4 -6.939 17.552 -6.199 1.00 23.02 O ATOM 50 CB LYS A 4 -7.256 14.729 -8.096 1.00 24.04 C ATOM 51 CG LYS A 4 -7.025 13.951 -9.379 1.00 33.40 C ATOM 52 CD LYS A 4 -5.665 13.273 -9.383 1.00 73.23 C ATOM 53 CE LYS A 4 -5.308 12.749 -10.766 1.00 2.53 C ATOM 54 NZ LYS A 4 -4.253 11.700 -10.705 1.00 35.03 N ATOM 0 H LYS A 4 -5.026 15.669 -7.054 1.00 70.31 H new ATOM 0 HA LYS A 4 -6.903 16.566 -9.153 1.00 64.53 H new ATOM 0 HB2 LYS A 4 -6.767 14.209 -7.273 1.00 24.04 H new ATOM 0 HB3 LYS A 4 -8.323 14.741 -7.876 1.00 24.04 H new ATOM 0 HG2 LYS A 4 -7.807 13.201 -9.496 1.00 33.40 H new ATOM 0 HG3 LYS A 4 -7.099 14.625 -10.233 1.00 33.40 H new ATOM 0 HD2 LYS A 4 -4.904 13.980 -9.053 1.00 73.23 H new ATOM 0 HD3 LYS A 4 -5.666 12.449 -8.669 1.00 73.23 H new ATOM 0 HE2 LYS A 4 -6.200 12.340 -11.241 1.00 2.53 H new ATOM 0 HE3 LYS A 4 -4.964 13.574 -11.390 1.00 2.53 H new ATOM 0 HZ1 LYS A 4 -4.037 11.368 -11.667 1.00 35.03 H new ATOM 0 HZ2 LYS A 4 -3.393 12.097 -10.275 1.00 35.03 H new ATOM 0 HZ3 LYS A 4 -4.590 10.901 -10.131 1.00 35.03 H new ATOM 68 N GLN A 5 -8.811 17.184 -7.393 1.00 24.22 N ATOM 69 CA GLN A 5 -9.658 17.985 -6.517 1.00 24.21 C ATOM 70 C GLN A 5 -9.831 17.310 -5.161 1.00 22.02 C ATOM 71 O GLN A 5 -9.636 16.102 -5.027 1.00 51.30 O ATOM 72 CB GLN A 5 -11.025 18.213 -7.164 1.00 63.32 C ATOM 73 CG GLN A 5 -10.950 18.908 -8.514 1.00 54.05 C ATOM 74 CD GLN A 5 -10.724 20.401 -8.392 1.00 21.55 C ATOM 75 OE1 GLN A 5 -11.650 21.160 -8.105 1.00 41.24 O ATOM 76 NE2 GLN A 5 -9.486 20.833 -8.608 1.00 52.21 N ATOM 0 H GLN A 5 -9.300 16.761 -8.182 1.00 24.22 H new ATOM 0 HA GLN A 5 -9.171 18.948 -6.364 1.00 24.21 H new ATOM 0 HB2 GLN A 5 -11.525 17.252 -7.287 1.00 63.32 H new ATOM 0 HB3 GLN A 5 -11.641 18.809 -6.491 1.00 63.32 H new ATOM 0 HG2 GLN A 5 -10.142 18.469 -9.099 1.00 54.05 H new ATOM 0 HG3 GLN A 5 -11.875 18.728 -9.062 1.00 54.05 H new ATOM 0 HE21 GLN A 5 -8.748 20.169 -8.843 1.00 52.21 H new ATOM 0 HE22 GLN A 5 -9.274 21.828 -8.538 1.00 52.21 H new ATOM 85 N LYS A 6 -10.197 18.099 -4.155 1.00 32.01 N ATOM 86 CA LYS A 6 -10.398 17.579 -2.808 1.00 12.32 C ATOM 87 C LYS A 6 -11.749 18.015 -2.251 1.00 61.23 C ATOM 88 O LYS A 6 -12.301 19.033 -2.668 1.00 54.13 O ATOM 89 CB LYS A 6 -9.275 18.054 -1.883 1.00 21.42 C ATOM 90 CG LYS A 6 -9.234 19.562 -1.702 1.00 42.44 C ATOM 91 CD LYS A 6 -8.344 20.225 -2.739 1.00 12.30 C ATOM 92 CE LYS A 6 -8.823 21.631 -3.068 1.00 53.40 C ATOM 93 NZ LYS A 6 -10.048 21.615 -3.914 1.00 73.32 N ATOM 0 H LYS A 6 -10.360 19.102 -4.248 1.00 32.01 H new ATOM 0 HA LYS A 6 -10.382 16.490 -2.860 1.00 12.32 H new ATOM 0 HB2 LYS A 6 -9.395 17.582 -0.908 1.00 21.42 H new ATOM 0 HB3 LYS A 6 -8.319 17.718 -2.284 1.00 21.42 H new ATOM 0 HG2 LYS A 6 -10.244 19.966 -1.777 1.00 42.44 H new ATOM 0 HG3 LYS A 6 -8.869 19.799 -0.703 1.00 42.44 H new ATOM 0 HD2 LYS A 6 -7.320 20.266 -2.368 1.00 12.30 H new ATOM 0 HD3 LYS A 6 -8.330 19.622 -3.647 1.00 12.30 H new ATOM 0 HE2 LYS A 6 -9.027 22.171 -2.143 1.00 53.40 H new ATOM 0 HE3 LYS A 6 -8.031 22.173 -3.585 1.00 53.40 H new ATOM 0 HZ1 LYS A 6 -10.246 22.577 -4.256 1.00 73.32 H new ATOM 0 HZ2 LYS A 6 -9.901 20.982 -4.726 1.00 73.32 H new ATOM 0 HZ3 LYS A 6 -10.854 21.275 -3.351 1.00 73.32 H new ATOM 107 N GLU A 7 -12.274 17.241 -1.308 1.00 11.43 N ATOM 108 CA GLU A 7 -13.560 17.549 -0.694 1.00 73.31 C ATOM 109 C GLU A 7 -13.411 17.750 0.811 1.00 13.23 C ATOM 110 O GLU A 7 -14.073 18.602 1.405 1.00 31.25 O ATOM 111 CB GLU A 7 -14.565 16.431 -0.973 1.00 35.21 C ATOM 112 CG GLU A 7 -15.973 16.744 -0.497 1.00 41.10 C ATOM 113 CD GLU A 7 -17.033 15.972 -1.258 1.00 34.40 C ATOM 114 OE1 GLU A 7 -17.497 16.477 -2.303 1.00 52.40 O ATOM 115 OE2 GLU A 7 -17.399 14.865 -0.811 1.00 25.42 O ATOM 0 H GLU A 7 -11.829 16.395 -0.952 1.00 11.43 H new ATOM 0 HA GLU A 7 -13.929 18.476 -1.132 1.00 73.31 H new ATOM 0 HB2 GLU A 7 -14.588 16.235 -2.045 1.00 35.21 H new ATOM 0 HB3 GLU A 7 -14.222 15.517 -0.489 1.00 35.21 H new ATOM 0 HG2 GLU A 7 -16.053 16.512 0.565 1.00 41.10 H new ATOM 0 HG3 GLU A 7 -16.160 17.812 -0.605 1.00 41.10 H new ATOM 122 N LYS A 8 -12.536 16.959 1.424 1.00 12.00 N ATOM 123 CA LYS A 8 -12.298 17.048 2.859 1.00 40.41 C ATOM 124 C LYS A 8 -10.966 17.732 3.149 1.00 32.52 C ATOM 125 O LYS A 8 -10.211 18.054 2.231 1.00 74.14 O ATOM 126 CB LYS A 8 -12.313 15.652 3.487 1.00 10.31 C ATOM 127 CG LYS A 8 -11.119 14.796 3.098 1.00 64.34 C ATOM 128 CD LYS A 8 -11.184 13.423 3.743 1.00 14.33 C ATOM 129 CE LYS A 8 -10.552 13.425 5.126 1.00 31.44 C ATOM 130 NZ LYS A 8 -11.499 13.907 6.169 1.00 15.31 N ATOM 0 H LYS A 8 -11.980 16.249 0.948 1.00 12.00 H new ATOM 0 HA LYS A 8 -13.097 17.646 3.297 1.00 40.41 H new ATOM 0 HB2 LYS A 8 -12.340 15.751 4.572 1.00 10.31 H new ATOM 0 HB3 LYS A 8 -13.228 15.140 3.191 1.00 10.31 H new ATOM 0 HG2 LYS A 8 -11.085 14.688 2.014 1.00 64.34 H new ATOM 0 HG3 LYS A 8 -10.198 15.297 3.398 1.00 64.34 H new ATOM 0 HD2 LYS A 8 -12.224 13.104 3.818 1.00 14.33 H new ATOM 0 HD3 LYS A 8 -10.673 12.698 3.110 1.00 14.33 H new ATOM 0 HE2 LYS A 8 -10.220 12.417 5.375 1.00 31.44 H new ATOM 0 HE3 LYS A 8 -9.666 14.060 5.119 1.00 31.44 H new ATOM 0 HZ1 LYS A 8 -11.310 13.413 7.064 1.00 15.31 H new ATOM 0 HZ2 LYS A 8 -11.374 14.930 6.305 1.00 15.31 H new ATOM 0 HZ3 LYS A 8 -12.475 13.715 5.867 1.00 15.31 H new ATOM 144 N SER A 9 -10.683 17.950 4.429 1.00 14.31 N ATOM 145 CA SER A 9 -9.443 18.598 4.838 1.00 21.21 C ATOM 146 C SER A 9 -8.240 17.707 4.540 1.00 33.52 C ATOM 147 O SER A 9 -8.372 16.490 4.412 1.00 52.05 O ATOM 148 CB SER A 9 -9.486 18.933 6.330 1.00 2.23 C ATOM 149 OG SER A 9 -10.304 20.064 6.575 1.00 21.32 O ATOM 0 H SER A 9 -11.296 17.687 5.201 1.00 14.31 H new ATOM 0 HA SER A 9 -9.340 19.521 4.268 1.00 21.21 H new ATOM 0 HB2 SER A 9 -9.867 18.077 6.887 1.00 2.23 H new ATOM 0 HB3 SER A 9 -8.476 19.125 6.692 1.00 2.23 H new ATOM 0 HG SER A 9 -10.317 20.257 7.536 1.00 21.32 H new ATOM 155 N ARG A 10 -7.067 18.323 4.431 1.00 63.15 N ATOM 156 CA ARG A 10 -5.841 17.588 4.147 1.00 12.43 C ATOM 157 C ARG A 10 -4.629 18.514 4.188 1.00 43.11 C ATOM 158 O ARG A 10 -4.502 19.423 3.367 1.00 24.42 O ATOM 159 CB ARG A 10 -5.933 16.911 2.778 1.00 22.55 C ATOM 160 CG ARG A 10 -5.059 15.674 2.651 1.00 20.53 C ATOM 161 CD ARG A 10 -5.749 14.443 3.215 1.00 44.11 C ATOM 162 NE ARG A 10 -6.816 13.965 2.342 1.00 71.01 N ATOM 163 CZ ARG A 10 -7.417 12.789 2.491 1.00 62.33 C ATOM 164 NH1 ARG A 10 -7.058 11.977 3.475 1.00 21.34 N ATOM 165 NH2 ARG A 10 -8.381 12.425 1.655 1.00 32.40 N ATOM 0 H ARG A 10 -6.940 19.330 4.535 1.00 63.15 H new ATOM 0 HA ARG A 10 -5.719 16.825 4.915 1.00 12.43 H new ATOM 0 HB2 ARG A 10 -6.970 16.634 2.588 1.00 22.55 H new ATOM 0 HB3 ARG A 10 -5.648 17.628 2.008 1.00 22.55 H new ATOM 0 HG2 ARG A 10 -4.814 15.506 1.602 1.00 20.53 H new ATOM 0 HG3 ARG A 10 -4.118 15.837 3.176 1.00 20.53 H new ATOM 0 HD2 ARG A 10 -5.015 13.650 3.358 1.00 44.11 H new ATOM 0 HD3 ARG A 10 -6.161 14.677 4.197 1.00 44.11 H new ATOM 0 HE ARG A 10 -7.117 14.566 1.575 1.00 71.01 H new ATOM 0 HH11 ARG A 10 -6.319 12.254 4.121 1.00 21.34 H new ATOM 0 HH12 ARG A 10 -7.521 11.075 3.587 1.00 21.34 H new ATOM 0 HH21 ARG A 10 -8.661 13.048 0.897 1.00 32.40 H new ATOM 0 HH22 ARG A 10 -8.842 11.522 1.770 1.00 32.40 H new ATOM 179 N LEU A 11 -3.744 18.278 5.149 1.00 65.30 N ATOM 180 CA LEU A 11 -2.542 19.092 5.299 1.00 14.21 C ATOM 181 C LEU A 11 -1.310 18.340 4.803 1.00 61.14 C ATOM 182 O LEU A 11 -1.335 17.118 4.658 1.00 73.32 O ATOM 183 CB LEU A 11 -2.352 19.493 6.763 1.00 71.03 C ATOM 184 CG LEU A 11 -3.215 20.655 7.257 1.00 74.01 C ATOM 185 CD1 LEU A 11 -3.299 20.650 8.775 1.00 21.22 C ATOM 186 CD2 LEU A 11 -2.661 21.981 6.756 1.00 2.33 C ATOM 0 H LEU A 11 -3.835 17.530 5.836 1.00 65.30 H new ATOM 0 HA LEU A 11 -2.665 19.991 4.695 1.00 14.21 H new ATOM 0 HB2 LEU A 11 -2.557 18.623 7.387 1.00 71.03 H new ATOM 0 HB3 LEU A 11 -1.305 19.754 6.915 1.00 71.03 H new ATOM 0 HG LEU A 11 -4.222 20.530 6.858 1.00 74.01 H new ATOM 0 HD11 LEU A 11 -3.917 21.484 9.108 1.00 21.22 H new ATOM 0 HD12 LEU A 11 -3.742 19.713 9.112 1.00 21.22 H new ATOM 0 HD13 LEU A 11 -2.298 20.750 9.195 1.00 21.22 H new ATOM 0 HD21 LEU A 11 -3.287 22.797 7.117 1.00 2.33 H new ATOM 0 HD22 LEU A 11 -1.644 22.113 7.126 1.00 2.33 H new ATOM 0 HD23 LEU A 11 -2.654 21.984 5.666 1.00 2.33 H new ATOM 198 N GLN A 12 -0.236 19.079 4.547 1.00 24.31 N ATOM 199 CA GLN A 12 1.005 18.482 4.069 1.00 13.22 C ATOM 200 C GLN A 12 1.389 17.274 4.916 1.00 13.15 C ATOM 201 O GLN A 12 1.556 16.169 4.400 1.00 5.21 O ATOM 202 CB GLN A 12 2.135 19.514 4.090 1.00 42.45 C ATOM 203 CG GLN A 12 2.225 20.342 2.818 1.00 25.53 C ATOM 204 CD GLN A 12 3.638 20.808 2.525 1.00 23.10 C ATOM 205 OE1 GLN A 12 4.609 20.230 3.016 1.00 61.10 O ATOM 206 NE2 GLN A 12 3.761 21.857 1.722 1.00 61.22 N ATOM 0 H GLN A 12 -0.200 20.092 4.663 1.00 24.31 H new ATOM 0 HA GLN A 12 0.846 18.149 3.043 1.00 13.22 H new ATOM 0 HB2 GLN A 12 1.990 20.182 4.939 1.00 42.45 H new ATOM 0 HB3 GLN A 12 3.083 19.000 4.247 1.00 42.45 H new ATOM 0 HG2 GLN A 12 1.859 19.752 1.978 1.00 25.53 H new ATOM 0 HG3 GLN A 12 1.571 21.210 2.906 1.00 25.53 H new ATOM 0 HE21 GLN A 12 2.929 22.305 1.338 1.00 61.22 H new ATOM 0 HE22 GLN A 12 4.687 22.215 1.489 1.00 61.22 H new ATOM 215 N GLY A 13 1.530 17.491 6.220 1.00 12.41 N ATOM 216 CA GLY A 13 1.894 16.410 7.117 1.00 1.15 C ATOM 217 C GLY A 13 1.054 15.168 6.899 1.00 41.31 C ATOM 218 O GLY A 13 1.530 14.048 7.082 1.00 41.42 O ATOM 0 H GLY A 13 1.399 18.396 6.671 1.00 12.41 H new ATOM 0 HA2 GLY A 13 2.946 16.163 6.975 1.00 1.15 H new ATOM 0 HA3 GLY A 13 1.782 16.744 8.148 1.00 1.15 H new ATOM 222 N GLY A 14 -0.202 15.364 6.509 1.00 70.53 N ATOM 223 CA GLY A 14 -1.090 14.241 6.274 1.00 62.02 C ATOM 224 C GLY A 14 -0.455 13.169 5.411 1.00 65.31 C ATOM 225 O GLY A 14 -0.738 11.982 5.575 1.00 21.22 O ATOM 0 H GLY A 14 -0.620 16.281 6.352 1.00 70.53 H new ATOM 0 HA2 GLY A 14 -1.382 13.807 7.230 1.00 62.02 H new ATOM 0 HA3 GLY A 14 -2.001 14.597 5.794 1.00 62.02 H new ATOM 229 N VAL A 15 0.406 13.587 4.489 1.00 30.42 N ATOM 230 CA VAL A 15 1.083 12.655 3.597 1.00 32.22 C ATOM 231 C VAL A 15 1.685 11.489 4.374 1.00 43.33 C ATOM 232 O VAL A 15 1.768 10.368 3.868 1.00 45.14 O ATOM 233 CB VAL A 15 2.199 13.352 2.796 1.00 71.34 C ATOM 234 CG1 VAL A 15 1.624 14.480 1.951 1.00 15.32 C ATOM 235 CG2 VAL A 15 3.280 13.874 3.731 1.00 53.52 C ATOM 0 H VAL A 15 0.651 14.566 4.341 1.00 30.42 H new ATOM 0 HA VAL A 15 0.330 12.278 2.905 1.00 32.22 H new ATOM 0 HB VAL A 15 2.652 12.621 2.126 1.00 71.34 H new ATOM 0 HG11 VAL A 15 2.426 14.961 1.392 1.00 15.32 H new ATOM 0 HG12 VAL A 15 0.889 14.075 1.255 1.00 15.32 H new ATOM 0 HG13 VAL A 15 1.144 15.213 2.600 1.00 15.32 H new ATOM 0 HG21 VAL A 15 4.060 14.363 3.148 1.00 53.52 H new ATOM 0 HG22 VAL A 15 2.844 14.590 4.427 1.00 53.52 H new ATOM 0 HG23 VAL A 15 3.711 13.043 4.289 1.00 53.52 H new ATOM 245 N LEU A 16 2.101 11.759 5.606 1.00 34.53 N ATOM 246 CA LEU A 16 2.696 10.732 6.455 1.00 53.11 C ATOM 247 C LEU A 16 1.844 9.467 6.455 1.00 43.44 C ATOM 248 O LEU A 16 2.364 8.355 6.552 1.00 64.42 O ATOM 249 CB LEU A 16 2.856 11.253 7.884 1.00 64.14 C ATOM 250 CG LEU A 16 3.890 10.534 8.749 1.00 11.03 C ATOM 251 CD1 LEU A 16 5.270 10.622 8.116 1.00 70.11 C ATOM 252 CD2 LEU A 16 3.908 11.117 10.155 1.00 41.20 C ATOM 0 H LEU A 16 2.038 12.680 6.040 1.00 34.53 H new ATOM 0 HA LEU A 16 3.679 10.487 6.053 1.00 53.11 H new ATOM 0 HB2 LEU A 16 3.123 12.309 7.837 1.00 64.14 H new ATOM 0 HB3 LEU A 16 1.889 11.191 8.382 1.00 64.14 H new ATOM 0 HG LEU A 16 3.610 9.483 8.817 1.00 11.03 H new ATOM 0 HD11 LEU A 16 5.993 10.104 8.746 1.00 70.11 H new ATOM 0 HD12 LEU A 16 5.249 10.157 7.131 1.00 70.11 H new ATOM 0 HD13 LEU A 16 5.559 11.668 8.017 1.00 70.11 H new ATOM 0 HD21 LEU A 16 4.650 10.593 10.757 1.00 41.20 H new ATOM 0 HD22 LEU A 16 4.162 12.176 10.107 1.00 41.20 H new ATOM 0 HD23 LEU A 16 2.924 11.001 10.610 1.00 41.20 H new ATOM 264 N VAL A 17 0.531 9.643 6.346 1.00 40.35 N ATOM 265 CA VAL A 17 -0.393 8.516 6.331 1.00 73.44 C ATOM 266 C VAL A 17 0.069 7.439 5.355 1.00 33.11 C ATOM 267 O VAL A 17 -0.145 6.249 5.581 1.00 3.04 O ATOM 268 CB VAL A 17 -1.817 8.963 5.947 1.00 1.32 C ATOM 269 CG1 VAL A 17 -2.339 9.991 6.939 1.00 3.20 C ATOM 270 CG2 VAL A 17 -1.838 9.517 4.530 1.00 44.20 C ATOM 0 H VAL A 17 0.083 10.556 6.267 1.00 40.35 H new ATOM 0 HA VAL A 17 -0.408 8.106 7.341 1.00 73.44 H new ATOM 0 HB VAL A 17 -2.474 8.094 5.982 1.00 1.32 H new ATOM 0 HG11 VAL A 17 -3.346 10.295 6.652 1.00 3.20 H new ATOM 0 HG12 VAL A 17 -2.363 9.554 7.937 1.00 3.20 H new ATOM 0 HG13 VAL A 17 -1.683 10.862 6.940 1.00 3.20 H new ATOM 0 HG21 VAL A 17 -2.851 9.828 4.276 1.00 44.20 H new ATOM 0 HG22 VAL A 17 -1.168 10.375 4.465 1.00 44.20 H new ATOM 0 HG23 VAL A 17 -1.509 8.746 3.833 1.00 44.20 H new ATOM 280 N ASN A 18 0.705 7.867 4.269 1.00 14.14 N ATOM 281 CA ASN A 18 1.200 6.938 3.258 1.00 44.24 C ATOM 282 C ASN A 18 1.986 5.800 3.902 1.00 63.44 C ATOM 283 O ASN A 18 1.974 4.671 3.414 1.00 52.42 O ATOM 284 CB ASN A 18 2.080 7.674 2.246 1.00 44.25 C ATOM 285 CG ASN A 18 1.295 8.165 1.046 1.00 75.43 C ATOM 286 OD1 ASN A 18 1.440 7.645 -0.061 1.00 24.21 O ATOM 287 ND2 ASN A 18 0.456 9.173 1.259 1.00 1.42 N ATOM 0 H ASN A 18 0.890 8.849 4.066 1.00 14.14 H new ATOM 0 HA ASN A 18 0.341 6.513 2.740 1.00 44.24 H new ATOM 0 HB2 ASN A 18 2.559 8.522 2.735 1.00 44.25 H new ATOM 0 HB3 ASN A 18 2.875 7.009 1.909 1.00 44.25 H new ATOM 0 HD21 ASN A 18 -0.099 9.546 0.489 1.00 1.42 H new ATOM 0 HD22 ASN A 18 0.367 9.574 2.193 1.00 1.42 H new ATOM 294 N GLU A 19 2.670 6.109 5.000 1.00 30.01 N ATOM 295 CA GLU A 19 3.463 5.112 5.710 1.00 74.14 C ATOM 296 C GLU A 19 2.657 3.836 5.936 1.00 41.13 C ATOM 297 O GLU A 19 3.219 2.746 6.050 1.00 43.35 O ATOM 298 CB GLU A 19 3.943 5.671 7.051 1.00 52.51 C ATOM 299 CG GLU A 19 2.944 5.480 8.181 1.00 65.32 C ATOM 300 CD GLU A 19 3.188 6.428 9.340 1.00 50.42 C ATOM 301 OE1 GLU A 19 4.229 7.119 9.331 1.00 43.44 O ATOM 302 OE2 GLU A 19 2.339 6.478 10.254 1.00 23.23 O ATOM 0 H GLU A 19 2.691 7.040 5.416 1.00 30.01 H new ATOM 0 HA GLU A 19 4.330 4.869 5.095 1.00 74.14 H new ATOM 0 HB2 GLU A 19 4.882 5.188 7.322 1.00 52.51 H new ATOM 0 HB3 GLU A 19 4.153 6.735 6.938 1.00 52.51 H new ATOM 0 HG2 GLU A 19 1.935 5.632 7.798 1.00 65.32 H new ATOM 0 HG3 GLU A 19 2.998 4.452 8.539 1.00 65.32 H new ATOM 309 N ILE A 20 1.337 3.980 6.001 1.00 23.32 N ATOM 310 CA ILE A 20 0.454 2.841 6.214 1.00 35.14 C ATOM 311 C ILE A 20 0.823 1.681 5.295 1.00 10.01 C ATOM 312 O ILE A 20 0.819 0.521 5.710 1.00 14.32 O ATOM 313 CB ILE A 20 -1.019 3.219 5.978 1.00 52.44 C ATOM 314 CG1 ILE A 20 -1.928 2.021 6.260 1.00 11.24 C ATOM 315 CG2 ILE A 20 -1.218 3.717 4.554 1.00 13.10 C ATOM 316 CD1 ILE A 20 -2.788 2.191 7.493 1.00 72.14 C ATOM 0 H ILE A 20 0.856 4.875 5.909 1.00 23.32 H new ATOM 0 HA ILE A 20 0.580 2.534 7.252 1.00 35.14 H new ATOM 0 HB ILE A 20 -1.285 4.023 6.664 1.00 52.44 H new ATOM 0 HG12 ILE A 20 -2.573 1.854 5.397 1.00 11.24 H new ATOM 0 HG13 ILE A 20 -1.313 1.128 6.376 1.00 11.24 H new ATOM 0 HG21 ILE A 20 -2.265 3.980 4.404 1.00 13.10 H new ATOM 0 HG22 ILE A 20 -0.595 4.596 4.385 1.00 13.10 H new ATOM 0 HG23 ILE A 20 -0.936 2.933 3.852 1.00 13.10 H new ATOM 0 HD11 ILE A 20 -3.406 1.304 7.631 1.00 72.14 H new ATOM 0 HD12 ILE A 20 -2.150 2.328 8.366 1.00 72.14 H new ATOM 0 HD13 ILE A 20 -3.429 3.064 7.372 1.00 72.14 H new ATOM 328 N LEU A 21 1.143 2.001 4.046 1.00 54.21 N ATOM 329 CA LEU A 21 1.516 0.986 3.067 1.00 11.24 C ATOM 330 C LEU A 21 2.588 0.057 3.629 1.00 33.34 C ATOM 331 O LEU A 21 2.505 -1.162 3.485 1.00 72.25 O ATOM 332 CB LEU A 21 2.021 1.647 1.784 1.00 75.24 C ATOM 333 CG LEU A 21 3.267 2.522 1.924 1.00 42.42 C ATOM 334 CD1 LEU A 21 4.522 1.712 1.635 1.00 74.53 C ATOM 335 CD2 LEU A 21 3.181 3.726 0.997 1.00 21.03 C ATOM 0 H LEU A 21 1.152 2.956 3.687 1.00 54.21 H new ATOM 0 HA LEU A 21 0.630 0.394 2.838 1.00 11.24 H new ATOM 0 HB2 LEU A 21 2.231 0.865 1.055 1.00 75.24 H new ATOM 0 HB3 LEU A 21 1.217 2.258 1.373 1.00 75.24 H new ATOM 0 HG LEU A 21 3.321 2.884 2.951 1.00 42.42 H new ATOM 0 HD11 LEU A 21 5.399 2.351 1.739 1.00 74.53 H new ATOM 0 HD12 LEU A 21 4.591 0.883 2.340 1.00 74.53 H new ATOM 0 HD13 LEU A 21 4.477 1.321 0.619 1.00 74.53 H new ATOM 0 HD21 LEU A 21 4.076 4.337 1.110 1.00 21.03 H new ATOM 0 HD22 LEU A 21 3.102 3.385 -0.035 1.00 21.03 H new ATOM 0 HD23 LEU A 21 2.302 4.319 1.251 1.00 21.03 H new ATOM 347 N ASN A 22 3.594 0.642 4.272 1.00 52.14 N ATOM 348 CA ASN A 22 4.681 -0.133 4.856 1.00 24.24 C ATOM 349 C ASN A 22 4.139 -1.252 5.741 1.00 55.15 C ATOM 350 O ASN A 22 4.301 -2.434 5.435 1.00 61.34 O ATOM 351 CB ASN A 22 5.601 0.776 5.674 1.00 31.31 C ATOM 352 CG ASN A 22 7.005 0.841 5.104 1.00 31.24 C ATOM 353 OD1 ASN A 22 7.728 -0.156 5.087 1.00 54.24 O ATOM 354 ND2 ASN A 22 7.399 2.019 4.633 1.00 52.14 N ATOM 0 H ASN A 22 3.678 1.650 4.401 1.00 52.14 H new ATOM 0 HA ASN A 22 5.251 -0.581 4.042 1.00 24.24 H new ATOM 0 HB2 ASN A 22 5.179 1.780 5.708 1.00 31.31 H new ATOM 0 HB3 ASN A 22 5.645 0.414 6.701 1.00 31.31 H new ATOM 0 HD21 ASN A 22 8.333 2.123 4.237 1.00 52.14 H new ATOM 0 HD22 ASN A 22 6.767 2.819 4.667 1.00 52.14 H new ATOM 361 N HIS A 23 3.491 -0.871 6.838 1.00 34.14 N ATOM 362 CA HIS A 23 2.922 -1.841 7.765 1.00 1.44 C ATOM 363 C HIS A 23 2.038 -2.844 7.029 1.00 25.11 C ATOM 364 O HIS A 23 2.050 -4.037 7.332 1.00 24.42 O ATOM 365 CB HIS A 23 2.113 -1.129 8.849 1.00 44.13 C ATOM 366 CG HIS A 23 0.633 -1.308 8.706 1.00 13.42 C ATOM 367 ND1 HIS A 23 -0.175 -0.406 8.046 1.00 34.43 N ATOM 368 CD2 HIS A 23 -0.186 -2.295 9.141 1.00 63.51 C ATOM 369 CE1 HIS A 23 -1.426 -0.828 8.083 1.00 21.34 C ATOM 370 NE2 HIS A 23 -1.460 -1.972 8.741 1.00 12.14 N ATOM 0 H HIS A 23 3.347 0.103 7.106 1.00 34.14 H new ATOM 0 HA HIS A 23 3.743 -2.383 8.233 1.00 1.44 H new ATOM 0 HB2 HIS A 23 2.423 -1.501 9.826 1.00 44.13 H new ATOM 0 HB3 HIS A 23 2.346 -0.064 8.825 1.00 44.13 H new ATOM 0 HD1 HIS A 23 0.144 0.453 7.599 1.00 34.43 H new ATOM 0 HD2 HIS A 23 0.108 -3.172 9.698 1.00 63.51 H new ATOM 0 HE1 HIS A 23 -2.276 -0.323 7.649 1.00 21.34 H new ATOM 378 N MET A 24 1.272 -2.350 6.062 1.00 21.40 N ATOM 379 CA MET A 24 0.382 -3.202 5.282 1.00 12.31 C ATOM 380 C MET A 24 1.131 -4.412 4.732 1.00 61.04 C ATOM 381 O MET A 24 0.555 -5.486 4.559 1.00 32.52 O ATOM 382 CB MET A 24 -0.243 -2.409 4.134 1.00 71.35 C ATOM 383 CG MET A 24 -1.750 -2.250 4.253 1.00 53.03 C ATOM 384 SD MET A 24 -2.655 -3.392 3.190 1.00 64.34 S ATOM 385 CE MET A 24 -4.332 -3.125 3.757 1.00 4.51 C ATOM 0 H MET A 24 1.250 -1.365 5.800 1.00 21.40 H new ATOM 0 HA MET A 24 -0.410 -3.556 5.941 1.00 12.31 H new ATOM 0 HB2 MET A 24 0.216 -1.421 4.094 1.00 71.35 H new ATOM 0 HB3 MET A 24 -0.012 -2.906 3.192 1.00 71.35 H new ATOM 0 HG2 MET A 24 -2.048 -2.411 5.289 1.00 53.03 H new ATOM 0 HG3 MET A 24 -2.025 -1.227 3.998 1.00 53.03 H new ATOM 0 HE1 MET A 24 -5.013 -3.763 3.193 1.00 4.51 H new ATOM 0 HE2 MET A 24 -4.401 -3.369 4.817 1.00 4.51 H new ATOM 0 HE3 MET A 24 -4.605 -2.081 3.607 1.00 4.51 H new ATOM 395 N LYS A 25 2.419 -4.231 4.459 1.00 63.12 N ATOM 396 CA LYS A 25 3.248 -5.306 3.929 1.00 22.14 C ATOM 397 C LYS A 25 3.060 -6.586 4.738 1.00 11.22 C ATOM 398 O LYS A 25 2.848 -7.661 4.176 1.00 31.34 O ATOM 399 CB LYS A 25 4.722 -4.895 3.941 1.00 71.23 C ATOM 400 CG LYS A 25 5.047 -3.771 2.973 1.00 61.32 C ATOM 401 CD LYS A 25 5.174 -4.282 1.548 1.00 73.44 C ATOM 402 CE LYS A 25 4.999 -3.159 0.536 1.00 32.21 C ATOM 403 NZ LYS A 25 6.216 -2.307 0.436 1.00 70.41 N ATOM 0 H LYS A 25 2.911 -3.348 4.597 1.00 63.12 H new ATOM 0 HA LYS A 25 2.939 -5.497 2.901 1.00 22.14 H new ATOM 0 HB2 LYS A 25 4.996 -4.585 4.950 1.00 71.23 H new ATOM 0 HB3 LYS A 25 5.335 -5.763 3.696 1.00 71.23 H new ATOM 0 HG2 LYS A 25 4.266 -3.012 3.020 1.00 61.32 H new ATOM 0 HG3 LYS A 25 5.978 -3.290 3.272 1.00 61.32 H new ATOM 0 HD2 LYS A 25 6.151 -4.747 1.412 1.00 73.44 H new ATOM 0 HD3 LYS A 25 4.426 -5.054 1.369 1.00 73.44 H new ATOM 0 HE2 LYS A 25 4.772 -3.584 -0.442 1.00 32.21 H new ATOM 0 HE3 LYS A 25 4.147 -2.542 0.822 1.00 32.21 H new ATOM 0 HZ1 LYS A 25 6.056 -1.554 -0.263 1.00 70.41 H new ATOM 0 HZ2 LYS A 25 6.419 -1.881 1.363 1.00 70.41 H new ATOM 0 HZ3 LYS A 25 7.024 -2.890 0.139 1.00 70.41 H new ATOM 417 N ARG A 26 3.138 -6.464 6.059 1.00 72.45 N ATOM 418 CA ARG A 26 2.977 -7.611 6.943 1.00 43.22 C ATOM 419 C ARG A 26 1.741 -8.420 6.564 1.00 43.43 C ATOM 420 O ARG A 26 1.828 -9.620 6.305 1.00 42.24 O ATOM 421 CB ARG A 26 2.870 -7.149 8.398 1.00 63.31 C ATOM 422 CG ARG A 26 4.215 -6.871 9.049 1.00 5.40 C ATOM 423 CD ARG A 26 4.049 -6.244 10.425 1.00 11.32 C ATOM 424 NE ARG A 26 3.470 -7.179 11.387 1.00 33.51 N ATOM 425 CZ ARG A 26 3.410 -6.947 12.693 1.00 60.41 C ATOM 426 NH1 ARG A 26 3.890 -5.816 13.191 1.00 71.03 N ATOM 427 NH2 ARG A 26 2.868 -7.846 13.503 1.00 1.24 N ATOM 0 H ARG A 26 3.312 -5.582 6.540 1.00 72.45 H new ATOM 0 HA ARG A 26 3.855 -8.248 6.834 1.00 43.22 H new ATOM 0 HB2 ARG A 26 2.262 -6.245 8.440 1.00 63.31 H new ATOM 0 HB3 ARG A 26 2.347 -7.912 8.975 1.00 63.31 H new ATOM 0 HG2 ARG A 26 4.777 -7.801 9.137 1.00 5.40 H new ATOM 0 HG3 ARG A 26 4.798 -6.205 8.412 1.00 5.40 H new ATOM 0 HD2 ARG A 26 5.019 -5.905 10.788 1.00 11.32 H new ATOM 0 HD3 ARG A 26 3.412 -5.363 10.347 1.00 11.32 H new ATOM 0 HE ARG A 26 3.091 -8.058 11.036 1.00 33.51 H new ATOM 0 HH11 ARG A 26 4.307 -5.122 12.571 1.00 71.03 H new ATOM 0 HH12 ARG A 26 3.843 -5.640 14.195 1.00 71.03 H new ATOM 0 HH21 ARG A 26 2.497 -8.717 13.123 1.00 1.24 H new ATOM 0 HH22 ARG A 26 2.822 -7.667 14.506 1.00 1.24 H new ATOM 441 N ALA A 27 0.591 -7.755 6.533 1.00 54.15 N ATOM 442 CA ALA A 27 -0.663 -8.412 6.183 1.00 64.23 C ATOM 443 C ALA A 27 -0.615 -8.965 4.763 1.00 1.52 C ATOM 444 O ALA A 27 -1.207 -10.005 4.470 1.00 13.42 O ATOM 445 CB ALA A 27 -1.827 -7.444 6.336 1.00 72.05 C ATOM 0 H ALA A 27 0.501 -6.762 6.746 1.00 54.15 H new ATOM 0 HA ALA A 27 -0.809 -9.249 6.866 1.00 64.23 H new ATOM 0 HB1 ALA A 27 -2.757 -7.948 6.071 1.00 72.05 H new ATOM 0 HB2 ALA A 27 -1.882 -7.101 7.369 1.00 72.05 H new ATOM 0 HB3 ALA A 27 -1.678 -6.589 5.677 1.00 72.05 H new ATOM 451 N THR A 28 0.092 -8.264 3.883 1.00 35.10 N ATOM 452 CA THR A 28 0.215 -8.684 2.493 1.00 54.13 C ATOM 453 C THR A 28 0.844 -10.069 2.391 1.00 14.11 C ATOM 454 O THR A 28 0.672 -10.766 1.391 1.00 40.45 O ATOM 455 CB THR A 28 1.061 -7.688 1.677 1.00 0.21 C ATOM 456 OG1 THR A 28 0.666 -6.346 1.984 1.00 73.13 O ATOM 457 CG2 THR A 28 0.905 -7.940 0.185 1.00 61.35 C ATOM 0 H THR A 28 0.589 -7.402 4.108 1.00 35.10 H new ATOM 0 HA THR A 28 -0.794 -8.714 2.082 1.00 54.13 H new ATOM 0 HB THR A 28 2.108 -7.829 1.944 1.00 0.21 H new ATOM 0 HG1 THR A 28 0.833 -6.165 2.932 1.00 73.13 H new ATOM 0 HG21 THR A 28 1.512 -7.225 -0.370 1.00 61.35 H new ATOM 0 HG22 THR A 28 1.233 -8.953 -0.049 1.00 61.35 H new ATOM 0 HG23 THR A 28 -0.142 -7.824 -0.096 1.00 61.35 H new ATOM 465 N GLN A 29 1.573 -10.461 3.430 1.00 50.30 N ATOM 466 CA GLN A 29 2.227 -11.764 3.457 1.00 30.44 C ATOM 467 C GLN A 29 1.235 -12.864 3.820 1.00 25.12 C ATOM 468 O GLN A 29 1.534 -14.051 3.687 1.00 14.24 O ATOM 469 CB GLN A 29 3.387 -11.756 4.454 1.00 60.35 C ATOM 470 CG GLN A 29 4.360 -10.607 4.247 1.00 75.33 C ATOM 471 CD GLN A 29 5.751 -10.919 4.763 1.00 1.20 C ATOM 472 OE1 GLN A 29 6.159 -10.425 5.815 1.00 13.14 O ATOM 473 NE2 GLN A 29 6.485 -11.742 4.026 1.00 32.13 N ATOM 0 H GLN A 29 1.726 -9.895 4.265 1.00 50.30 H new ATOM 0 HA GLN A 29 2.617 -11.967 2.460 1.00 30.44 H new ATOM 0 HB2 GLN A 29 2.985 -11.703 5.466 1.00 60.35 H new ATOM 0 HB3 GLN A 29 3.929 -12.698 4.376 1.00 60.35 H new ATOM 0 HG2 GLN A 29 4.416 -10.370 3.184 1.00 75.33 H new ATOM 0 HG3 GLN A 29 3.980 -9.719 4.752 1.00 75.33 H new ATOM 0 HE21 GLN A 29 6.106 -12.128 3.161 1.00 32.13 H new ATOM 0 HE22 GLN A 29 7.429 -11.989 4.324 1.00 32.13 H new ATOM 482 N ILE A 30 0.056 -12.461 4.281 1.00 54.54 N ATOM 483 CA ILE A 30 -0.980 -13.414 4.663 1.00 62.20 C ATOM 484 C ILE A 30 -2.279 -12.699 5.019 1.00 43.31 C ATOM 485 O ILE A 30 -2.588 -12.466 6.188 1.00 32.52 O ATOM 486 CB ILE A 30 -0.537 -14.276 5.859 1.00 14.54 C ATOM 487 CG1 ILE A 30 -1.670 -15.212 6.288 1.00 25.34 C ATOM 488 CG2 ILE A 30 -0.104 -13.393 7.019 1.00 50.11 C ATOM 489 CD1 ILE A 30 -2.234 -16.038 5.155 1.00 55.01 C ATOM 0 H ILE A 30 -0.206 -11.482 4.399 1.00 54.54 H new ATOM 0 HA ILE A 30 -1.148 -14.061 3.802 1.00 62.20 H new ATOM 0 HB ILE A 30 0.315 -14.883 5.554 1.00 14.54 H new ATOM 0 HG12 ILE A 30 -1.302 -15.881 7.066 1.00 25.34 H new ATOM 0 HG13 ILE A 30 -2.472 -14.620 6.729 1.00 25.34 H new ATOM 0 HG21 ILE A 30 0.206 -14.018 7.856 1.00 50.11 H new ATOM 0 HG22 ILE A 30 0.730 -12.765 6.707 1.00 50.11 H new ATOM 0 HG23 ILE A 30 -0.938 -12.762 7.327 1.00 50.11 H new ATOM 0 HD11 ILE A 30 -3.032 -16.677 5.533 1.00 55.01 H new ATOM 0 HD12 ILE A 30 -2.632 -15.376 4.386 1.00 55.01 H new ATOM 0 HD13 ILE A 30 -1.445 -16.657 4.728 1.00 55.01 H new ATOM 501 N PRO A 31 -3.061 -12.345 3.989 1.00 52.14 N ATOM 502 CA PRO A 31 -4.342 -11.654 4.168 1.00 30.31 C ATOM 503 C PRO A 31 -5.404 -12.554 4.791 1.00 5.24 C ATOM 504 O PRO A 31 -5.139 -13.713 5.110 1.00 14.12 O ATOM 505 CB PRO A 31 -4.739 -11.268 2.741 1.00 41.42 C ATOM 506 CG PRO A 31 -4.047 -12.262 1.873 1.00 61.31 C ATOM 507 CD PRO A 31 -2.756 -12.593 2.569 1.00 64.53 C ATOM 0 HA PRO A 31 -4.256 -10.805 4.846 1.00 30.31 H new ATOM 0 HB2 PRO A 31 -5.820 -11.309 2.606 1.00 41.42 H new ATOM 0 HB3 PRO A 31 -4.427 -10.251 2.505 1.00 41.42 H new ATOM 0 HG2 PRO A 31 -4.658 -13.155 1.739 1.00 61.31 H new ATOM 0 HG3 PRO A 31 -3.861 -11.851 0.881 1.00 61.31 H new ATOM 0 HD2 PRO A 31 -2.460 -13.628 2.396 1.00 64.53 H new ATOM 0 HD3 PRO A 31 -1.938 -11.965 2.218 1.00 64.53 H new ATOM 515 N SER A 32 -6.605 -12.011 4.963 1.00 54.31 N ATOM 516 CA SER A 32 -7.706 -12.765 5.552 1.00 23.21 C ATOM 517 C SER A 32 -8.646 -13.289 4.470 1.00 64.42 C ATOM 518 O SER A 32 -9.837 -13.483 4.709 1.00 42.45 O ATOM 519 CB SER A 32 -8.482 -11.889 6.537 1.00 70.33 C ATOM 520 OG SER A 32 -9.052 -10.768 5.883 1.00 12.43 O ATOM 0 H SER A 32 -6.840 -11.053 4.703 1.00 54.31 H new ATOM 0 HA SER A 32 -7.286 -13.617 6.087 1.00 23.21 H new ATOM 0 HB2 SER A 32 -9.269 -12.477 7.010 1.00 70.33 H new ATOM 0 HB3 SER A 32 -7.816 -11.551 7.331 1.00 70.33 H new ATOM 0 HG SER A 32 -9.544 -10.225 6.534 1.00 12.43 H new ATOM 526 N TYR A 33 -8.100 -13.515 3.281 1.00 33.11 N ATOM 527 CA TYR A 33 -8.889 -14.014 2.160 1.00 4.15 C ATOM 528 C TYR A 33 -9.318 -15.459 2.396 1.00 22.12 C ATOM 529 O TYR A 33 -9.120 -16.010 3.480 1.00 64.11 O ATOM 530 CB TYR A 33 -8.088 -13.914 0.861 1.00 11.23 C ATOM 531 CG TYR A 33 -7.177 -15.096 0.619 1.00 42.20 C ATOM 532 CD1 TYR A 33 -6.407 -15.627 1.646 1.00 44.30 C ATOM 533 CD2 TYR A 33 -7.087 -15.682 -0.638 1.00 34.34 C ATOM 534 CE1 TYR A 33 -5.573 -16.706 1.429 1.00 21.05 C ATOM 535 CE2 TYR A 33 -6.255 -16.762 -0.864 1.00 14.42 C ATOM 536 CZ TYR A 33 -5.500 -17.270 0.172 1.00 2.31 C ATOM 537 OH TYR A 33 -4.671 -18.346 -0.047 1.00 74.23 O ATOM 0 H TYR A 33 -7.115 -13.361 3.068 1.00 33.11 H new ATOM 0 HA TYR A 33 -9.784 -13.398 2.076 1.00 4.15 H new ATOM 0 HB2 TYR A 33 -8.780 -13.822 0.024 1.00 11.23 H new ATOM 0 HB3 TYR A 33 -7.490 -13.003 0.882 1.00 11.23 H new ATOM 0 HD1 TYR A 33 -6.462 -15.188 2.631 1.00 44.30 H new ATOM 0 HD2 TYR A 33 -7.677 -15.287 -1.452 1.00 34.34 H new ATOM 0 HE1 TYR A 33 -4.981 -17.106 2.239 1.00 21.05 H new ATOM 0 HE2 TYR A 33 -6.196 -17.206 -1.847 1.00 14.42 H new ATOM 0 HH TYR A 33 -4.737 -18.624 -0.984 1.00 74.23 H new ATOM 547 N LYS A 34 -9.907 -16.070 1.374 1.00 30.25 N ATOM 548 CA LYS A 34 -10.362 -17.451 1.466 1.00 54.24 C ATOM 549 C LYS A 34 -9.301 -18.411 0.938 1.00 41.02 C ATOM 550 O LYS A 34 -8.838 -18.278 -0.195 1.00 33.44 O ATOM 551 CB LYS A 34 -11.664 -17.634 0.684 1.00 74.15 C ATOM 552 CG LYS A 34 -11.551 -17.256 -0.784 1.00 2.31 C ATOM 553 CD LYS A 34 -11.294 -18.474 -1.655 1.00 3.42 C ATOM 554 CE LYS A 34 -12.439 -18.716 -2.626 1.00 23.31 C ATOM 555 NZ LYS A 34 -12.365 -20.067 -3.246 1.00 34.44 N ATOM 0 H LYS A 34 -10.080 -15.629 0.471 1.00 30.25 H new ATOM 0 HA LYS A 34 -10.541 -17.678 2.517 1.00 54.24 H new ATOM 0 HB2 LYS A 34 -11.980 -18.674 0.759 1.00 74.15 H new ATOM 0 HB3 LYS A 34 -12.444 -17.030 1.147 1.00 74.15 H new ATOM 0 HG2 LYS A 34 -12.469 -16.765 -1.106 1.00 2.31 H new ATOM 0 HG3 LYS A 34 -10.742 -16.537 -0.914 1.00 2.31 H new ATOM 0 HD2 LYS A 34 -10.367 -18.336 -2.211 1.00 3.42 H new ATOM 0 HD3 LYS A 34 -11.159 -19.352 -1.024 1.00 3.42 H new ATOM 0 HE2 LYS A 34 -13.388 -18.609 -2.102 1.00 23.31 H new ATOM 0 HE3 LYS A 34 -12.419 -17.956 -3.407 1.00 23.31 H new ATOM 0 HZ1 LYS A 34 -13.163 -20.192 -3.901 1.00 34.44 H new ATOM 0 HZ2 LYS A 34 -11.470 -20.161 -3.768 1.00 34.44 H new ATOM 0 HZ3 LYS A 34 -12.410 -20.793 -2.503 1.00 34.44 H new ATOM 569 N LYS A 35 -8.921 -19.379 1.764 1.00 12.43 N ATOM 570 CA LYS A 35 -7.917 -20.364 1.380 1.00 50.23 C ATOM 571 C LYS A 35 -8.553 -21.733 1.161 1.00 71.21 C ATOM 572 O LYS A 35 -9.571 -22.061 1.771 1.00 33.01 O ATOM 573 CB LYS A 35 -6.831 -20.461 2.454 1.00 42.33 C ATOM 574 CG LYS A 35 -5.420 -20.346 1.904 1.00 44.50 C ATOM 575 CD LYS A 35 -4.450 -21.232 2.668 1.00 33.34 C ATOM 576 CE LYS A 35 -4.504 -22.671 2.176 1.00 63.43 C ATOM 577 NZ LYS A 35 -5.102 -23.581 3.191 1.00 21.43 N ATOM 0 H LYS A 35 -9.294 -19.503 2.705 1.00 12.43 H new ATOM 0 HA LYS A 35 -7.465 -20.039 0.443 1.00 50.23 H new ATOM 0 HB2 LYS A 35 -6.990 -19.674 3.191 1.00 42.33 H new ATOM 0 HB3 LYS A 35 -6.932 -21.412 2.976 1.00 42.33 H new ATOM 0 HG2 LYS A 35 -5.415 -20.624 0.850 1.00 44.50 H new ATOM 0 HG3 LYS A 35 -5.089 -19.309 1.961 1.00 44.50 H new ATOM 0 HD2 LYS A 35 -3.437 -20.846 2.556 1.00 33.34 H new ATOM 0 HD3 LYS A 35 -4.687 -21.201 3.731 1.00 33.34 H new ATOM 0 HE2 LYS A 35 -5.087 -22.719 1.256 1.00 63.43 H new ATOM 0 HE3 LYS A 35 -3.497 -23.010 1.933 1.00 63.43 H new ATOM 0 HZ1 LYS A 35 -5.597 -24.360 2.711 1.00 21.43 H new ATOM 0 HZ2 LYS A 35 -4.350 -23.969 3.795 1.00 21.43 H new ATOM 0 HZ3 LYS A 35 -5.778 -23.051 3.777 1.00 21.43 H new ATOM 591 N LEU A 36 -7.946 -22.528 0.287 1.00 14.44 N ATOM 592 CA LEU A 36 -8.452 -23.864 -0.012 1.00 42.43 C ATOM 593 C LEU A 36 -7.363 -24.914 0.178 1.00 14.14 C ATOM 594 O LEU A 36 -7.417 -25.718 1.110 1.00 53.21 O ATOM 595 CB LEU A 36 -8.987 -23.920 -1.444 1.00 31.11 C ATOM 596 CG LEU A 36 -9.510 -25.277 -1.913 1.00 11.55 C ATOM 597 CD1 LEU A 36 -10.860 -25.577 -1.280 1.00 2.00 C ATOM 598 CD2 LEU A 36 -9.611 -25.316 -3.431 1.00 22.43 C ATOM 0 H LEU A 36 -7.103 -22.271 -0.227 1.00 14.44 H new ATOM 0 HA LEU A 36 -9.265 -24.081 0.681 1.00 42.43 H new ATOM 0 HB2 LEU A 36 -9.792 -23.191 -1.539 1.00 31.11 H new ATOM 0 HB3 LEU A 36 -8.192 -23.606 -2.120 1.00 31.11 H new ATOM 0 HG LEU A 36 -8.804 -26.045 -1.596 1.00 11.55 H new ATOM 0 HD11 LEU A 36 -11.216 -26.547 -1.626 1.00 2.00 H new ATOM 0 HD12 LEU A 36 -10.757 -25.594 -0.195 1.00 2.00 H new ATOM 0 HD13 LEU A 36 -11.575 -24.805 -1.565 1.00 2.00 H new ATOM 0 HD21 LEU A 36 -9.985 -26.290 -3.746 1.00 22.43 H new ATOM 0 HD22 LEU A 36 -10.295 -24.538 -3.770 1.00 22.43 H new ATOM 0 HD23 LEU A 36 -8.626 -25.148 -3.866 1.00 22.43 H new ATOM 610 N ILE A 37 -6.374 -24.902 -0.709 1.00 75.03 N ATOM 611 CA ILE A 37 -5.271 -25.852 -0.638 1.00 22.42 C ATOM 612 C ILE A 37 -3.988 -25.169 -0.173 1.00 54.14 C ATOM 613 O ILE A 37 -3.775 -23.986 -0.431 1.00 62.52 O ATOM 614 CB ILE A 37 -5.018 -26.524 -1.999 1.00 32.23 C ATOM 615 CG1 ILE A 37 -4.801 -25.466 -3.083 1.00 11.52 C ATOM 616 CG2 ILE A 37 -6.181 -27.434 -2.365 1.00 2.23 C ATOM 617 CD1 ILE A 37 -3.872 -25.916 -4.189 1.00 23.22 C ATOM 0 H ILE A 37 -6.314 -24.244 -1.486 1.00 75.03 H new ATOM 0 HA ILE A 37 -5.557 -26.615 0.086 1.00 22.42 H new ATOM 0 HB ILE A 37 -4.116 -27.131 -1.925 1.00 32.23 H new ATOM 0 HG12 ILE A 37 -5.765 -25.198 -3.516 1.00 11.52 H new ATOM 0 HG13 ILE A 37 -4.396 -24.564 -2.624 1.00 11.52 H new ATOM 0 HG21 ILE A 37 -5.987 -27.902 -3.330 1.00 2.23 H new ATOM 0 HG22 ILE A 37 -6.293 -28.206 -1.603 1.00 2.23 H new ATOM 0 HG23 ILE A 37 -7.098 -26.847 -2.424 1.00 2.23 H new ATOM 0 HD11 ILE A 37 -3.764 -25.116 -4.922 1.00 23.22 H new ATOM 0 HD12 ILE A 37 -2.896 -26.157 -3.769 1.00 23.22 H new ATOM 0 HD13 ILE A 37 -4.286 -26.800 -4.675 1.00 23.22 H new ATOM 629 N MET A 38 -3.137 -25.926 0.511 1.00 2.31 N ATOM 630 CA MET A 38 -1.873 -25.395 1.009 1.00 61.12 C ATOM 631 C MET A 38 -0.709 -25.860 0.140 1.00 31.35 C ATOM 632 O MET A 38 0.246 -25.116 -0.086 1.00 22.20 O ATOM 633 CB MET A 38 -1.648 -25.828 2.458 1.00 42.35 C ATOM 634 CG MET A 38 -1.473 -27.329 2.624 1.00 31.41 C ATOM 635 SD MET A 38 -2.196 -27.948 4.155 1.00 41.52 S ATOM 636 CE MET A 38 -3.712 -28.681 3.541 1.00 63.24 C ATOM 0 H MET A 38 -3.299 -26.908 0.733 1.00 2.31 H new ATOM 0 HA MET A 38 -1.923 -24.307 0.967 1.00 61.12 H new ATOM 0 HB2 MET A 38 -0.764 -25.322 2.847 1.00 42.35 H new ATOM 0 HB3 MET A 38 -2.494 -25.500 3.062 1.00 42.35 H new ATOM 0 HG2 MET A 38 -1.932 -27.840 1.778 1.00 31.41 H new ATOM 0 HG3 MET A 38 -0.410 -27.571 2.605 1.00 31.41 H new ATOM 0 HE1 MET A 38 -4.272 -29.108 4.373 1.00 63.24 H new ATOM 0 HE2 MET A 38 -4.315 -27.915 3.053 1.00 63.24 H new ATOM 0 HE3 MET A 38 -3.472 -29.466 2.824 1.00 63.24 H new ATOM 646 N TYR A 39 -0.793 -27.094 -0.342 1.00 73.11 N ATOM 647 CA TYR A 39 0.256 -27.660 -1.184 1.00 43.14 C ATOM 648 C TYR A 39 0.309 -26.955 -2.535 1.00 60.23 C ATOM 649 O TYR A 39 1.361 -26.882 -3.167 1.00 24.24 O ATOM 650 CB TYR A 39 0.023 -29.158 -1.386 1.00 61.54 C ATOM 651 CG TYR A 39 0.149 -29.968 -0.116 1.00 21.04 C ATOM 652 CD1 TYR A 39 -0.900 -30.037 0.793 1.00 0.14 C ATOM 653 CD2 TYR A 39 1.316 -30.662 0.177 1.00 33.40 C ATOM 654 CE1 TYR A 39 -0.789 -30.776 1.955 1.00 64.22 C ATOM 655 CE2 TYR A 39 1.435 -31.403 1.335 1.00 10.35 C ATOM 656 CZ TYR A 39 0.380 -31.457 2.222 1.00 11.32 C ATOM 657 OH TYR A 39 0.494 -32.194 3.379 1.00 22.42 O ATOM 658 OXT TYR A 39 -0.938 -26.343 -3.100 1.00 33.22 O ATOM 0 H TYR A 39 -1.576 -27.723 -0.165 1.00 73.11 H new ATOM 0 HA TYR A 39 1.211 -27.512 -0.680 1.00 43.14 H new ATOM 0 HB2 TYR A 39 -0.972 -29.309 -1.806 1.00 61.54 H new ATOM 0 HB3 TYR A 39 0.738 -29.533 -2.118 1.00 61.54 H new ATOM 0 HD1 TYR A 39 -1.817 -29.504 0.588 1.00 0.14 H new ATOM 0 HD2 TYR A 39 2.145 -30.621 -0.514 1.00 33.40 H new ATOM 0 HE1 TYR A 39 -1.614 -30.820 2.651 1.00 64.22 H new ATOM 0 HE2 TYR A 39 2.349 -31.938 1.546 1.00 10.35 H new ATOM 0 HH TYR A 39 1.379 -32.612 3.414 1.00 22.42 H new TER 668 TYR A 39