USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 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 Set 1.1: A 24 MET CE :methyl 171:sc= -0.0316 (180deg=-0.0464) USER MOD Set 1.2: A 33 TYR OH : rot -119:sc= -0.748 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.13) 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+ -165:sc=-0.00384 (180deg=-0.103) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -56:sc= 0.423 USER MOD Single : A 12 GLN : amide:sc= -0.07 K(o=-0.07,f=-1.6!) USER MOD Single : A 18 ASN : amide:sc= -0.263 X(o=-0.26,f=-0.16) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.1 K(o=-1.1,f=-3.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 38:sc= 0.89 USER MOD Single : A 29 GLN : amide:sc= -0.0136 X(o=-0.014,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= -0.0165 (180deg=-0.177) USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= -0.0187 (180deg=-0.166) USER MOD Single : A 38 MET CE :methyl -130:sc= -0.069 (180deg=-2.73!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.541 15.934 -0.669 1.00 30.10 N ATOM 2 CA GLY A 1 -16.582 16.946 -0.667 1.00 1.44 C ATOM 3 C GLY A 1 -16.814 17.536 0.710 1.00 23.11 C ATOM 4 O GLY A 1 -16.676 18.744 0.905 1.00 51.42 O ATOM 0 H1 GLY A 1 -15.421 15.562 -1.633 1.00 30.10 H new ATOM 0 H2 GLY A 1 -14.647 16.355 -0.346 1.00 30.10 H new ATOM 0 H3 GLY A 1 -15.809 15.159 -0.030 1.00 30.10 H new ATOM 0 HA2 GLY A 1 -16.311 17.743 -1.359 1.00 1.44 H new ATOM 0 HA3 GLY A 1 -17.511 16.508 -1.033 1.00 1.44 H new ATOM 10 N ILE A 2 -17.168 16.682 1.665 1.00 61.32 N ATOM 11 CA ILE A 2 -17.421 17.128 3.030 1.00 10.02 C ATOM 12 C ILE A 2 -16.124 17.522 3.728 1.00 0.44 C ATOM 13 O ILE A 2 -15.335 16.664 4.128 1.00 50.14 O ATOM 14 CB ILE A 2 -18.124 16.035 3.857 1.00 12.01 C ATOM 15 CG1 ILE A 2 -19.402 15.575 3.152 1.00 63.34 C ATOM 16 CG2 ILE A 2 -18.438 16.548 5.254 1.00 21.21 C ATOM 17 CD1 ILE A 2 -20.089 14.419 3.843 1.00 54.41 C ATOM 0 H ILE A 2 -17.286 15.679 1.519 1.00 61.32 H new ATOM 0 HA ILE A 2 -18.074 17.998 2.963 1.00 10.02 H new ATOM 0 HB ILE A 2 -17.454 15.180 3.948 1.00 12.01 H new ATOM 0 HG12 ILE A 2 -20.095 16.414 3.089 1.00 63.34 H new ATOM 0 HG13 ILE A 2 -19.159 15.285 2.130 1.00 63.34 H new ATOM 0 HG21 ILE A 2 -18.935 15.764 5.826 1.00 21.21 H new ATOM 0 HG22 ILE A 2 -17.512 16.831 5.754 1.00 21.21 H new ATOM 0 HG23 ILE A 2 -19.093 17.417 5.184 1.00 21.21 H new ATOM 0 HD11 ILE A 2 -20.987 14.146 3.289 1.00 54.41 H new ATOM 0 HD12 ILE A 2 -19.413 13.565 3.882 1.00 54.41 H new ATOM 0 HD13 ILE A 2 -20.363 14.712 4.857 1.00 54.41 H new ATOM 29 N HIS A 3 -15.909 18.826 3.874 1.00 32.33 N ATOM 30 CA HIS A 3 -14.708 19.334 4.526 1.00 64.23 C ATOM 31 C HIS A 3 -15.024 20.579 5.350 1.00 25.23 C ATOM 32 O HIS A 3 -15.732 21.476 4.893 1.00 64.12 O ATOM 33 CB HIS A 3 -13.634 19.656 3.487 1.00 0.24 C ATOM 34 CG HIS A 3 -13.124 18.450 2.761 1.00 21.15 C ATOM 35 ND1 HIS A 3 -12.279 17.525 3.338 1.00 32.33 N ATOM 36 CD2 HIS A 3 -13.345 18.017 1.497 1.00 73.12 C ATOM 37 CE1 HIS A 3 -12.001 16.577 2.460 1.00 71.03 C ATOM 38 NE2 HIS A 3 -12.636 16.853 1.335 1.00 12.22 N ATOM 0 H HIS A 3 -16.551 19.549 3.550 1.00 32.33 H new ATOM 0 HA HIS A 3 -14.333 18.560 5.196 1.00 64.23 H new ATOM 0 HB2 HIS A 3 -14.041 20.361 2.762 1.00 0.24 H new ATOM 0 HB3 HIS A 3 -12.799 20.153 3.981 1.00 0.24 H new ATOM 0 HD2 HIS A 3 -13.964 18.498 0.754 1.00 73.12 H new ATOM 0 HE1 HIS A 3 -11.363 15.723 2.633 1.00 71.03 H new ATOM 0 HE2 HIS A 3 -12.605 16.292 0.484 1.00 12.22 H new ATOM 46 N LYS A 4 -14.495 20.628 6.568 1.00 14.34 N ATOM 47 CA LYS A 4 -14.719 21.761 7.456 1.00 5.14 C ATOM 48 C LYS A 4 -14.369 23.073 6.762 1.00 62.40 C ATOM 49 O LYS A 4 -13.622 23.089 5.785 1.00 33.45 O ATOM 50 CB LYS A 4 -13.887 21.609 8.731 1.00 4.33 C ATOM 51 CG LYS A 4 -12.389 21.572 8.480 1.00 63.32 C ATOM 52 CD LYS A 4 -11.878 20.147 8.364 1.00 4.35 C ATOM 53 CE LYS A 4 -10.423 20.039 8.799 1.00 51.24 C ATOM 54 NZ LYS A 4 -9.778 18.805 8.274 1.00 32.34 N ATOM 0 H LYS A 4 -13.907 19.894 6.963 1.00 14.34 H new ATOM 0 HA LYS A 4 -15.776 21.780 7.720 1.00 5.14 H new ATOM 0 HB2 LYS A 4 -14.114 22.436 9.403 1.00 4.33 H new ATOM 0 HB3 LYS A 4 -14.184 20.693 9.241 1.00 4.33 H new ATOM 0 HG2 LYS A 4 -12.159 22.117 7.565 1.00 63.32 H new ATOM 0 HG3 LYS A 4 -11.870 22.080 9.293 1.00 63.32 H new ATOM 0 HD2 LYS A 4 -12.492 19.488 8.978 1.00 4.35 H new ATOM 0 HD3 LYS A 4 -11.977 19.807 7.333 1.00 4.35 H new ATOM 0 HE2 LYS A 4 -9.874 20.913 8.449 1.00 51.24 H new ATOM 0 HE3 LYS A 4 -10.368 20.043 9.888 1.00 51.24 H new ATOM 0 HZ1 LYS A 4 -8.789 18.768 8.592 1.00 32.34 H new ATOM 0 HZ2 LYS A 4 -10.287 17.970 8.628 1.00 32.34 H new ATOM 0 HZ3 LYS A 4 -9.807 18.813 7.234 1.00 32.34 H new ATOM 68 N GLN A 5 -14.913 24.173 7.275 1.00 55.44 N ATOM 69 CA GLN A 5 -14.658 25.489 6.703 1.00 4.01 C ATOM 70 C GLN A 5 -13.751 26.311 7.614 1.00 40.33 C ATOM 71 O GLN A 5 -14.112 27.407 8.041 1.00 41.35 O ATOM 72 CB GLN A 5 -15.974 26.232 6.470 1.00 13.02 C ATOM 73 CG GLN A 5 -15.851 27.399 5.503 1.00 11.33 C ATOM 74 CD GLN A 5 -15.970 26.971 4.053 1.00 3.44 C ATOM 75 OE1 GLN A 5 -17.073 26.814 3.529 1.00 13.21 O ATOM 76 NE2 GLN A 5 -14.831 26.780 3.397 1.00 12.12 N ATOM 0 H GLN A 5 -15.533 24.178 8.085 1.00 55.44 H new ATOM 0 HA GLN A 5 -14.154 25.350 5.747 1.00 4.01 H new ATOM 0 HB2 GLN A 5 -16.715 25.530 6.087 1.00 13.02 H new ATOM 0 HB3 GLN A 5 -16.348 26.600 7.425 1.00 13.02 H new ATOM 0 HG2 GLN A 5 -16.625 28.133 5.726 1.00 11.33 H new ATOM 0 HG3 GLN A 5 -14.891 27.892 5.655 1.00 11.33 H new ATOM 0 HE21 GLN A 5 -13.939 26.922 3.871 1.00 12.12 H new ATOM 0 HE22 GLN A 5 -14.848 26.491 2.419 1.00 12.12 H new ATOM 85 N LYS A 6 -12.572 25.774 7.907 1.00 61.14 N ATOM 86 CA LYS A 6 -11.612 26.457 8.767 1.00 73.04 C ATOM 87 C LYS A 6 -10.269 26.617 8.061 1.00 42.15 C ATOM 88 O LYS A 6 -10.073 26.111 6.958 1.00 12.41 O ATOM 89 CB LYS A 6 -11.425 25.683 10.073 1.00 12.45 C ATOM 90 CG LYS A 6 -12.568 25.862 11.056 1.00 50.33 C ATOM 91 CD LYS A 6 -12.185 25.395 12.450 1.00 14.21 C ATOM 92 CE LYS A 6 -12.512 23.923 12.653 1.00 51.22 C ATOM 93 NZ LYS A 6 -13.976 23.696 12.805 1.00 33.42 N ATOM 0 H LYS A 6 -12.258 24.867 7.562 1.00 61.14 H new ATOM 0 HA LYS A 6 -12.005 27.448 8.993 1.00 73.04 H new ATOM 0 HB2 LYS A 6 -11.316 24.623 9.845 1.00 12.45 H new ATOM 0 HB3 LYS A 6 -10.497 26.004 10.546 1.00 12.45 H new ATOM 0 HG2 LYS A 6 -12.858 26.912 11.090 1.00 50.33 H new ATOM 0 HG3 LYS A 6 -13.437 25.302 10.710 1.00 50.33 H new ATOM 0 HD2 LYS A 6 -11.119 25.558 12.610 1.00 14.21 H new ATOM 0 HD3 LYS A 6 -12.713 25.992 13.193 1.00 14.21 H new ATOM 0 HE2 LYS A 6 -12.142 23.348 11.804 1.00 51.22 H new ATOM 0 HE3 LYS A 6 -11.993 23.554 13.538 1.00 51.22 H new ATOM 0 HZ1 LYS A 6 -14.142 22.744 13.189 1.00 33.42 H new ATOM 0 HZ2 LYS A 6 -14.372 24.405 13.455 1.00 33.42 H new ATOM 0 HZ3 LYS A 6 -14.439 23.780 11.877 1.00 33.42 H new ATOM 107 N GLU A 7 -9.347 27.325 8.708 1.00 32.43 N ATOM 108 CA GLU A 7 -8.023 27.551 8.142 1.00 25.13 C ATOM 109 C GLU A 7 -7.150 26.307 8.285 1.00 11.52 C ATOM 110 O GLU A 7 -7.319 25.521 9.218 1.00 33.21 O ATOM 111 CB GLU A 7 -7.348 28.742 8.825 1.00 23.11 C ATOM 112 CG GLU A 7 -7.965 30.082 8.462 1.00 75.10 C ATOM 113 CD GLU A 7 -7.521 31.199 9.385 1.00 10.32 C ATOM 114 OE1 GLU A 7 -6.404 31.722 9.191 1.00 61.40 O ATOM 115 OE2 GLU A 7 -8.291 31.551 10.303 1.00 40.50 O ATOM 0 H GLU A 7 -9.493 27.751 9.623 1.00 32.43 H new ATOM 0 HA GLU A 7 -8.143 27.770 7.081 1.00 25.13 H new ATOM 0 HB2 GLU A 7 -7.401 28.608 9.905 1.00 23.11 H new ATOM 0 HB3 GLU A 7 -6.292 28.753 8.556 1.00 23.11 H new ATOM 0 HG2 GLU A 7 -7.696 30.335 7.436 1.00 75.10 H new ATOM 0 HG3 GLU A 7 -9.051 29.998 8.496 1.00 75.10 H new ATOM 122 N LYS A 8 -6.217 26.136 7.356 1.00 32.43 N ATOM 123 CA LYS A 8 -5.316 24.989 7.377 1.00 70.33 C ATOM 124 C LYS A 8 -3.866 25.439 7.524 1.00 72.14 C ATOM 125 O LYS A 8 -3.465 26.462 6.972 1.00 73.53 O ATOM 126 CB LYS A 8 -5.478 24.164 6.099 1.00 74.33 C ATOM 127 CG LYS A 8 -5.297 24.972 4.825 1.00 53.34 C ATOM 128 CD LYS A 8 -5.316 24.084 3.593 1.00 74.10 C ATOM 129 CE LYS A 8 -3.986 23.371 3.400 1.00 14.44 C ATOM 130 NZ LYS A 8 -3.955 22.588 2.134 1.00 53.32 N ATOM 0 H LYS A 8 -6.064 26.777 6.578 1.00 32.43 H new ATOM 0 HA LYS A 8 -5.575 24.371 8.236 1.00 70.33 H new ATOM 0 HB2 LYS A 8 -4.754 23.349 6.108 1.00 74.33 H new ATOM 0 HB3 LYS A 8 -6.469 23.710 6.093 1.00 74.33 H new ATOM 0 HG2 LYS A 8 -6.089 25.717 4.750 1.00 53.34 H new ATOM 0 HG3 LYS A 8 -4.353 25.515 4.869 1.00 53.34 H new ATOM 0 HD2 LYS A 8 -6.115 23.348 3.686 1.00 74.10 H new ATOM 0 HD3 LYS A 8 -5.538 24.686 2.712 1.00 74.10 H new ATOM 0 HE2 LYS A 8 -3.179 24.104 3.394 1.00 14.44 H new ATOM 0 HE3 LYS A 8 -3.805 22.705 4.244 1.00 14.44 H new ATOM 0 HZ1 LYS A 8 -3.032 22.117 2.039 1.00 53.32 H new ATOM 0 HZ2 LYS A 8 -4.709 21.872 2.150 1.00 53.32 H new ATOM 0 HZ3 LYS A 8 -4.102 23.227 1.327 1.00 53.32 H new ATOM 144 N SER A 9 -3.085 24.666 8.272 1.00 71.23 N ATOM 145 CA SER A 9 -1.680 24.987 8.494 1.00 60.02 C ATOM 146 C SER A 9 -0.781 23.857 8.002 1.00 32.04 C ATOM 147 O SER A 9 0.013 23.304 8.764 1.00 15.54 O ATOM 148 CB SER A 9 -1.423 25.249 9.979 1.00 34.33 C ATOM 149 OG SER A 9 -0.065 25.584 10.210 1.00 15.22 O ATOM 0 H SER A 9 -3.401 23.814 8.734 1.00 71.23 H new ATOM 0 HA SER A 9 -1.445 25.888 7.928 1.00 60.02 H new ATOM 0 HB2 SER A 9 -2.065 26.059 10.325 1.00 34.33 H new ATOM 0 HB3 SER A 9 -1.686 24.364 10.559 1.00 34.33 H new ATOM 0 HG SER A 9 0.511 24.872 9.863 1.00 15.22 H new ATOM 155 N ARG A 10 -0.912 23.518 6.724 1.00 23.40 N ATOM 156 CA ARG A 10 -0.112 22.453 6.129 1.00 71.30 C ATOM 157 C ARG A 10 -0.284 21.149 6.901 1.00 41.55 C ATOM 158 O ARG A 10 0.667 20.386 7.073 1.00 51.32 O ATOM 159 CB ARG A 10 1.365 22.851 6.101 1.00 30.45 C ATOM 160 CG ARG A 10 2.141 22.227 4.952 1.00 42.34 C ATOM 161 CD ARG A 10 1.807 22.895 3.627 1.00 11.42 C ATOM 162 NE ARG A 10 2.677 24.036 3.354 1.00 12.24 N ATOM 163 CZ ARG A 10 3.970 23.923 3.074 1.00 2.31 C ATOM 164 NH1 ARG A 10 4.541 22.727 3.031 1.00 75.31 N ATOM 165 NH2 ARG A 10 4.696 25.009 2.837 1.00 4.41 N ATOM 0 H ARG A 10 -1.565 23.965 6.080 1.00 23.40 H new ATOM 0 HA ARG A 10 -0.459 22.299 5.107 1.00 71.30 H new ATOM 0 HB2 ARG A 10 1.439 23.936 6.032 1.00 30.45 H new ATOM 0 HB3 ARG A 10 1.829 22.559 7.043 1.00 30.45 H new ATOM 0 HG2 ARG A 10 3.210 22.313 5.145 1.00 42.34 H new ATOM 0 HG3 ARG A 10 1.912 21.163 4.892 1.00 42.34 H new ATOM 0 HD2 ARG A 10 1.900 22.167 2.821 1.00 11.42 H new ATOM 0 HD3 ARG A 10 0.769 23.226 3.640 1.00 11.42 H new ATOM 0 HE ARG A 10 2.269 24.971 3.380 1.00 12.24 H new ATOM 0 HH11 ARG A 10 3.987 21.890 3.213 1.00 75.31 H new ATOM 0 HH12 ARG A 10 5.535 22.644 2.816 1.00 75.31 H new ATOM 0 HH21 ARG A 10 4.261 25.931 2.870 1.00 4.41 H new ATOM 0 HH22 ARG A 10 5.689 24.922 2.622 1.00 4.41 H new ATOM 179 N LEU A 11 -1.504 20.899 7.366 1.00 25.41 N ATOM 180 CA LEU A 11 -1.802 19.687 8.121 1.00 1.23 C ATOM 181 C LEU A 11 -2.660 18.731 7.299 1.00 52.13 C ATOM 182 O LEU A 11 -2.496 17.514 7.375 1.00 52.25 O ATOM 183 CB LEU A 11 -2.516 20.038 9.427 1.00 42.22 C ATOM 184 CG LEU A 11 -3.914 20.644 9.286 1.00 24.11 C ATOM 185 CD1 LEU A 11 -4.966 19.549 9.220 1.00 44.43 C ATOM 186 CD2 LEU A 11 -4.201 21.595 10.439 1.00 21.32 C ATOM 0 H LEU A 11 -2.302 21.520 7.233 1.00 25.41 H new ATOM 0 HA LEU A 11 -0.859 19.192 8.352 1.00 1.23 H new ATOM 0 HB2 LEU A 11 -2.593 19.133 10.030 1.00 42.22 H new ATOM 0 HB3 LEU A 11 -1.892 20.739 9.982 1.00 42.22 H new ATOM 0 HG LEU A 11 -3.952 21.211 8.356 1.00 24.11 H new ATOM 0 HD11 LEU A 11 -5.954 19.999 9.120 1.00 44.43 H new ATOM 0 HD12 LEU A 11 -4.770 18.908 8.360 1.00 44.43 H new ATOM 0 HD13 LEU A 11 -4.929 18.954 10.132 1.00 44.43 H new ATOM 0 HD21 LEU A 11 -5.199 22.017 10.323 1.00 21.32 H new ATOM 0 HD22 LEU A 11 -4.144 21.051 11.382 1.00 21.32 H new ATOM 0 HD23 LEU A 11 -3.465 22.399 10.439 1.00 21.32 H new ATOM 198 N GLN A 12 -3.575 19.292 6.513 1.00 4.43 N ATOM 199 CA GLN A 12 -4.459 18.488 5.677 1.00 31.03 C ATOM 200 C GLN A 12 -3.668 17.442 4.898 1.00 71.24 C ATOM 201 O GLN A 12 -4.088 16.292 4.780 1.00 53.43 O ATOM 202 CB GLN A 12 -5.233 19.384 4.710 1.00 62.40 C ATOM 203 CG GLN A 12 -6.572 19.855 5.255 1.00 1.22 C ATOM 204 CD GLN A 12 -7.563 20.192 4.159 1.00 43.42 C ATOM 205 OE1 GLN A 12 -7.238 20.133 2.973 1.00 63.24 O ATOM 206 NE2 GLN A 12 -8.782 20.547 4.551 1.00 24.44 N ATOM 0 H GLN A 12 -3.723 20.298 6.438 1.00 4.43 H new ATOM 0 HA GLN A 12 -5.165 17.972 6.328 1.00 31.03 H new ATOM 0 HB2 GLN A 12 -4.623 20.254 4.467 1.00 62.40 H new ATOM 0 HB3 GLN A 12 -5.400 18.841 3.779 1.00 62.40 H new ATOM 0 HG2 GLN A 12 -6.993 19.079 5.894 1.00 1.22 H new ATOM 0 HG3 GLN A 12 -6.416 20.733 5.881 1.00 1.22 H new ATOM 0 HE21 GLN A 12 -9.008 20.582 5.545 1.00 24.44 H new ATOM 0 HE22 GLN A 12 -9.492 20.784 3.858 1.00 24.44 H new ATOM 215 N GLY A 13 -2.519 17.850 4.367 1.00 52.04 N ATOM 216 CA GLY A 13 -1.688 16.936 3.605 1.00 71.15 C ATOM 217 C GLY A 13 -1.475 15.616 4.317 1.00 54.52 C ATOM 218 O GLY A 13 -1.785 14.555 3.778 1.00 32.14 O ATOM 0 H GLY A 13 -2.149 18.797 4.451 1.00 52.04 H new ATOM 0 HA2 GLY A 13 -2.151 16.752 2.635 1.00 71.15 H new ATOM 0 HA3 GLY A 13 -0.721 17.402 3.414 1.00 71.15 H new ATOM 222 N GLY A 14 -0.942 15.681 5.534 1.00 14.34 N ATOM 223 CA GLY A 14 -0.695 14.473 6.300 1.00 51.34 C ATOM 224 C GLY A 14 -0.173 13.338 5.442 1.00 3.34 C ATOM 225 O GLY A 14 -0.479 12.171 5.690 1.00 23.21 O ATOM 0 H GLY A 14 -0.677 16.548 6.002 1.00 14.34 H new ATOM 0 HA2 GLY A 14 0.025 14.688 7.089 1.00 51.34 H new ATOM 0 HA3 GLY A 14 -1.619 14.161 6.787 1.00 51.34 H new ATOM 229 N VAL A 15 0.617 13.679 4.429 1.00 51.13 N ATOM 230 CA VAL A 15 1.182 12.680 3.531 1.00 34.21 C ATOM 231 C VAL A 15 1.817 11.535 4.312 1.00 74.12 C ATOM 232 O VAL A 15 1.829 10.390 3.857 1.00 75.33 O ATOM 233 CB VAL A 15 2.240 13.298 2.598 1.00 64.14 C ATOM 234 CG1 VAL A 15 1.605 14.333 1.681 1.00 50.10 C ATOM 235 CG2 VAL A 15 3.369 13.915 3.409 1.00 4.25 C ATOM 0 H VAL A 15 0.880 14.640 4.210 1.00 51.13 H new ATOM 0 HA VAL A 15 0.359 12.294 2.930 1.00 34.21 H new ATOM 0 HB VAL A 15 2.659 12.506 1.977 1.00 64.14 H new ATOM 0 HG11 VAL A 15 2.368 14.759 1.029 1.00 50.10 H new ATOM 0 HG12 VAL A 15 0.834 13.858 1.075 1.00 50.10 H new ATOM 0 HG13 VAL A 15 1.158 15.125 2.281 1.00 50.10 H new ATOM 0 HG21 VAL A 15 4.108 14.347 2.734 1.00 4.25 H new ATOM 0 HG22 VAL A 15 2.968 14.695 4.056 1.00 4.25 H new ATOM 0 HG23 VAL A 15 3.841 13.145 4.019 1.00 4.25 H new ATOM 245 N LEU A 16 2.342 11.850 5.490 1.00 60.42 N ATOM 246 CA LEU A 16 2.979 10.846 6.336 1.00 44.33 C ATOM 247 C LEU A 16 2.098 9.609 6.471 1.00 73.53 C ATOM 248 O LEU A 16 2.596 8.487 6.571 1.00 60.22 O ATOM 249 CB LEU A 16 3.272 11.430 7.721 1.00 74.42 C ATOM 250 CG LEU A 16 4.744 11.471 8.134 1.00 33.02 C ATOM 251 CD1 LEU A 16 4.909 12.225 9.443 1.00 64.40 C ATOM 252 CD2 LEU A 16 5.303 10.060 8.254 1.00 12.30 C ATOM 0 H LEU A 16 2.340 12.792 5.882 1.00 60.42 H new ATOM 0 HA LEU A 16 3.917 10.552 5.865 1.00 44.33 H new ATOM 0 HB2 LEU A 16 2.877 12.445 7.756 1.00 74.42 H new ATOM 0 HB3 LEU A 16 2.723 10.849 8.462 1.00 74.42 H new ATOM 0 HG LEU A 16 5.305 11.998 7.362 1.00 33.02 H new ATOM 0 HD11 LEU A 16 5.963 12.244 9.722 1.00 64.40 H new ATOM 0 HD12 LEU A 16 4.547 13.246 9.323 1.00 64.40 H new ATOM 0 HD13 LEU A 16 4.336 11.726 10.225 1.00 64.40 H new ATOM 0 HD21 LEU A 16 6.351 10.108 8.549 1.00 12.30 H new ATOM 0 HD22 LEU A 16 4.739 9.508 9.006 1.00 12.30 H new ATOM 0 HD23 LEU A 16 5.219 9.552 7.293 1.00 12.30 H new ATOM 264 N VAL A 17 0.785 9.820 6.470 1.00 62.31 N ATOM 265 CA VAL A 17 -0.165 8.721 6.587 1.00 42.44 C ATOM 266 C VAL A 17 0.178 7.591 5.625 1.00 60.22 C ATOM 267 O VAL A 17 -0.042 6.418 5.924 1.00 75.44 O ATOM 268 CB VAL A 17 -1.607 9.194 6.315 1.00 25.31 C ATOM 269 CG1 VAL A 17 -1.742 9.692 4.884 1.00 65.34 C ATOM 270 CG2 VAL A 17 -2.596 8.073 6.594 1.00 3.12 C ATOM 0 H VAL A 17 0.356 10.742 6.389 1.00 62.31 H new ATOM 0 HA VAL A 17 -0.098 8.353 7.611 1.00 42.44 H new ATOM 0 HB VAL A 17 -1.834 10.022 6.986 1.00 25.31 H new ATOM 0 HG11 VAL A 17 -2.766 10.022 4.709 1.00 65.34 H new ATOM 0 HG12 VAL A 17 -1.059 10.526 4.723 1.00 65.34 H new ATOM 0 HG13 VAL A 17 -1.498 8.885 4.193 1.00 65.34 H new ATOM 0 HG21 VAL A 17 -3.609 8.424 6.397 1.00 3.12 H new ATOM 0 HG22 VAL A 17 -2.374 7.223 5.948 1.00 3.12 H new ATOM 0 HG23 VAL A 17 -2.515 7.767 7.637 1.00 3.12 H new ATOM 280 N ASN A 18 0.720 7.953 4.466 1.00 1.21 N ATOM 281 CA ASN A 18 1.094 6.969 3.457 1.00 3.14 C ATOM 282 C ASN A 18 1.904 5.834 4.078 1.00 21.14 C ATOM 283 O ASN A 18 1.844 4.693 3.620 1.00 52.52 O ATOM 284 CB ASN A 18 1.903 7.634 2.341 1.00 13.41 C ATOM 285 CG ASN A 18 1.045 8.518 1.456 1.00 61.11 C ATOM 286 OD1 ASN A 18 1.273 9.723 1.356 1.00 43.35 O ATOM 287 ND2 ASN A 18 0.053 7.921 0.806 1.00 53.54 N ATOM 0 H ASN A 18 0.910 8.920 4.203 1.00 1.21 H new ATOM 0 HA ASN A 18 0.179 6.552 3.036 1.00 3.14 H new ATOM 0 HB2 ASN A 18 2.702 8.231 2.781 1.00 13.41 H new ATOM 0 HB3 ASN A 18 2.378 6.865 1.732 1.00 13.41 H new ATOM 0 HD21 ASN A 18 -0.556 8.465 0.194 1.00 53.54 H new ATOM 0 HD22 ASN A 18 -0.100 6.919 0.918 1.00 53.54 H new ATOM 294 N GLU A 19 2.659 6.156 5.123 1.00 5.53 N ATOM 295 CA GLU A 19 3.480 5.163 5.807 1.00 24.52 C ATOM 296 C GLU A 19 2.670 3.909 6.120 1.00 14.00 C ATOM 297 O GLU A 19 3.209 2.803 6.158 1.00 30.30 O ATOM 298 CB GLU A 19 4.056 5.747 7.099 1.00 63.54 C ATOM 299 CG GLU A 19 3.082 5.720 8.266 1.00 24.31 C ATOM 300 CD GLU A 19 3.365 6.805 9.287 1.00 34.30 C ATOM 301 OE1 GLU A 19 4.554 7.085 9.542 1.00 1.00 O ATOM 302 OE2 GLU A 19 2.395 7.375 9.828 1.00 45.31 O ATOM 0 H GLU A 19 2.720 7.096 5.515 1.00 5.53 H new ATOM 0 HA GLU A 19 4.300 4.888 5.143 1.00 24.52 H new ATOM 0 HB2 GLU A 19 4.952 5.190 7.372 1.00 63.54 H new ATOM 0 HB3 GLU A 19 4.364 6.777 6.917 1.00 63.54 H new ATOM 0 HG2 GLU A 19 2.066 5.837 7.889 1.00 24.31 H new ATOM 0 HG3 GLU A 19 3.131 4.746 8.753 1.00 24.31 H new ATOM 309 N ILE A 20 1.373 4.090 6.343 1.00 22.11 N ATOM 310 CA ILE A 20 0.488 2.974 6.651 1.00 1.11 C ATOM 311 C ILE A 20 0.692 1.824 5.672 1.00 33.41 C ATOM 312 O ILE A 20 0.755 0.659 6.068 1.00 50.21 O ATOM 313 CB ILE A 20 -0.991 3.403 6.621 1.00 43.11 C ATOM 314 CG1 ILE A 20 -1.894 2.227 6.999 1.00 20.22 C ATOM 315 CG2 ILE A 20 -1.359 3.940 5.246 1.00 3.52 C ATOM 316 CD1 ILE A 20 -2.517 2.359 8.371 1.00 65.11 C ATOM 0 H ILE A 20 0.912 4.999 6.316 1.00 22.11 H new ATOM 0 HA ILE A 20 0.740 2.640 7.657 1.00 1.11 H new ATOM 0 HB ILE A 20 -1.138 4.199 7.351 1.00 43.11 H new ATOM 0 HG12 ILE A 20 -2.687 2.135 6.256 1.00 20.22 H new ATOM 0 HG13 ILE A 20 -1.312 1.306 6.960 1.00 20.22 H new ATOM 0 HG21 ILE A 20 -2.407 4.239 5.241 1.00 3.52 H new ATOM 0 HG22 ILE A 20 -0.734 4.802 5.013 1.00 3.52 H new ATOM 0 HG23 ILE A 20 -1.199 3.164 4.498 1.00 3.52 H new ATOM 0 HD11 ILE A 20 -3.144 1.490 8.571 1.00 65.11 H new ATOM 0 HD12 ILE A 20 -1.731 2.420 9.123 1.00 65.11 H new ATOM 0 HD13 ILE A 20 -3.126 3.262 8.409 1.00 65.11 H new ATOM 328 N LEU A 21 0.796 2.157 4.390 1.00 63.04 N ATOM 329 CA LEU A 21 0.994 1.152 3.351 1.00 24.12 C ATOM 330 C LEU A 21 2.138 0.211 3.716 1.00 1.41 C ATOM 331 O LEU A 21 2.003 -1.009 3.630 1.00 32.42 O ATOM 332 CB LEU A 21 1.283 1.827 2.009 1.00 3.43 C ATOM 333 CG LEU A 21 0.267 2.874 1.552 1.00 4.02 C ATOM 334 CD1 LEU A 21 0.470 3.209 0.082 1.00 3.40 C ATOM 335 CD2 LEU A 21 -1.151 2.384 1.799 1.00 55.52 C ATOM 0 H LEU A 21 0.746 3.116 4.045 1.00 63.04 H new ATOM 0 HA LEU A 21 0.078 0.567 3.267 1.00 24.12 H new ATOM 0 HB2 LEU A 21 2.263 2.302 2.067 1.00 3.43 H new ATOM 0 HB3 LEU A 21 1.348 1.054 1.243 1.00 3.43 H new ATOM 0 HG LEU A 21 0.422 3.782 2.135 1.00 4.02 H new ATOM 0 HD11 LEU A 21 -0.262 3.956 -0.225 1.00 3.40 H new ATOM 0 HD12 LEU A 21 1.475 3.604 -0.066 1.00 3.40 H new ATOM 0 HD13 LEU A 21 0.343 2.308 -0.518 1.00 3.40 H new ATOM 0 HD21 LEU A 21 -1.861 3.142 1.468 1.00 55.52 H new ATOM 0 HD22 LEU A 21 -1.319 1.462 1.243 1.00 55.52 H new ATOM 0 HD23 LEU A 21 -1.291 2.197 2.864 1.00 55.52 H new ATOM 347 N ASN A 22 3.264 0.786 4.128 1.00 61.14 N ATOM 348 CA ASN A 22 4.430 -0.001 4.508 1.00 44.21 C ATOM 349 C ASN A 22 4.043 -1.112 5.479 1.00 3.02 C ATOM 350 O ASN A 22 4.157 -2.297 5.162 1.00 61.23 O ATOM 351 CB ASN A 22 5.494 0.899 5.142 1.00 54.40 C ATOM 352 CG ASN A 22 6.762 0.966 4.313 1.00 50.03 C ATOM 353 OD1 ASN A 22 7.533 0.007 4.258 1.00 75.23 O ATOM 354 ND2 ASN A 22 6.985 2.103 3.664 1.00 44.10 N ATOM 0 H ASN A 22 3.393 1.795 4.207 1.00 61.14 H new ATOM 0 HA ASN A 22 4.840 -0.457 3.607 1.00 44.21 H new ATOM 0 HB2 ASN A 22 5.090 1.904 5.265 1.00 54.40 H new ATOM 0 HB3 ASN A 22 5.734 0.528 6.138 1.00 54.40 H new ATOM 0 HD21 ASN A 22 7.822 2.207 3.091 1.00 44.10 H new ATOM 0 HD22 ASN A 22 6.319 2.872 3.738 1.00 44.10 H new ATOM 361 N HIS A 23 3.586 -0.722 6.665 1.00 51.34 N ATOM 362 CA HIS A 23 3.181 -1.685 7.682 1.00 43.53 C ATOM 363 C HIS A 23 2.168 -2.677 7.119 1.00 71.03 C ATOM 364 O HIS A 23 2.222 -3.870 7.418 1.00 72.43 O ATOM 365 CB HIS A 23 2.586 -0.961 8.891 1.00 34.22 C ATOM 366 CG HIS A 23 1.104 -1.136 9.024 1.00 71.54 C ATOM 367 ND1 HIS A 23 0.192 -0.234 8.517 1.00 30.42 N ATOM 368 CD2 HIS A 23 0.377 -2.116 9.608 1.00 54.05 C ATOM 369 CE1 HIS A 23 -1.033 -0.651 8.786 1.00 31.43 C ATOM 370 NE2 HIS A 23 -0.948 -1.792 9.446 1.00 63.22 N ATOM 0 H HIS A 23 3.487 0.254 6.945 1.00 51.34 H new ATOM 0 HA HIS A 23 4.066 -2.237 7.997 1.00 43.53 H new ATOM 0 HB2 HIS A 23 3.070 -1.326 9.797 1.00 34.22 H new ATOM 0 HB3 HIS A 23 2.813 0.102 8.815 1.00 34.22 H new ATOM 0 HD1 HIS A 23 0.426 0.621 8.013 1.00 30.42 H new ATOM 0 HD2 HIS A 23 0.766 -2.990 10.108 1.00 54.05 H new ATOM 0 HE1 HIS A 23 -1.947 -0.145 8.513 1.00 31.43 H new ATOM 378 N MET A 24 1.246 -2.175 6.304 1.00 15.23 N ATOM 379 CA MET A 24 0.221 -3.019 5.699 1.00 43.53 C ATOM 380 C MET A 24 0.847 -4.236 5.025 1.00 45.31 C ATOM 381 O MET A 24 0.236 -5.303 4.957 1.00 3.20 O ATOM 382 CB MET A 24 -0.592 -2.219 4.680 1.00 23.53 C ATOM 383 CG MET A 24 -2.042 -2.014 5.085 1.00 53.22 C ATOM 384 SD MET A 24 -3.186 -2.990 4.090 1.00 21.45 S ATOM 385 CE MET A 24 -4.558 -1.850 3.934 1.00 51.50 C ATOM 0 H MET A 24 1.187 -1.190 6.047 1.00 15.23 H new ATOM 0 HA MET A 24 -0.443 -3.366 6.491 1.00 43.53 H new ATOM 0 HB2 MET A 24 -0.122 -1.246 4.537 1.00 23.53 H new ATOM 0 HB3 MET A 24 -0.561 -2.733 3.719 1.00 23.53 H new ATOM 0 HG2 MET A 24 -2.163 -2.279 6.135 1.00 53.22 H new ATOM 0 HG3 MET A 24 -2.295 -0.958 4.992 1.00 53.22 H new ATOM 0 HE1 MET A 24 -5.277 -2.242 3.215 1.00 51.50 H new ATOM 0 HE2 MET A 24 -5.043 -1.729 4.903 1.00 51.50 H new ATOM 0 HE3 MET A 24 -4.191 -0.884 3.589 1.00 51.50 H new ATOM 395 N LYS A 25 2.068 -4.069 4.529 1.00 72.10 N ATOM 396 CA LYS A 25 2.777 -5.154 3.860 1.00 4.35 C ATOM 397 C LYS A 25 2.738 -6.428 4.700 1.00 63.51 C ATOM 398 O LYS A 25 2.716 -7.535 4.162 1.00 40.32 O ATOM 399 CB LYS A 25 4.230 -4.752 3.592 1.00 41.04 C ATOM 400 CG LYS A 25 4.935 -5.652 2.593 1.00 74.34 C ATOM 401 CD LYS A 25 5.750 -6.728 3.290 1.00 25.22 C ATOM 402 CE LYS A 25 6.930 -7.172 2.439 1.00 11.11 C ATOM 403 NZ LYS A 25 7.681 -8.292 3.073 1.00 45.35 N ATOM 0 H LYS A 25 2.588 -3.193 4.577 1.00 72.10 H new ATOM 0 HA LYS A 25 2.279 -5.350 2.910 1.00 4.35 H new ATOM 0 HB2 LYS A 25 4.252 -3.726 3.223 1.00 41.04 H new ATOM 0 HB3 LYS A 25 4.781 -4.765 4.532 1.00 41.04 H new ATOM 0 HG2 LYS A 25 4.198 -6.119 1.939 1.00 74.34 H new ATOM 0 HG3 LYS A 25 5.589 -5.052 1.960 1.00 74.34 H new ATOM 0 HD2 LYS A 25 6.111 -6.350 4.246 1.00 25.22 H new ATOM 0 HD3 LYS A 25 5.113 -7.586 3.506 1.00 25.22 H new ATOM 0 HE2 LYS A 25 6.573 -7.484 1.457 1.00 11.11 H new ATOM 0 HE3 LYS A 25 7.602 -6.328 2.281 1.00 11.11 H new ATOM 0 HZ1 LYS A 25 8.477 -8.566 2.462 1.00 45.35 H new ATOM 0 HZ2 LYS A 25 8.044 -7.987 3.999 1.00 45.35 H new ATOM 0 HZ3 LYS A 25 7.047 -9.106 3.201 1.00 45.35 H new ATOM 417 N ARG A 26 2.729 -6.262 6.019 1.00 74.52 N ATOM 418 CA ARG A 26 2.692 -7.398 6.930 1.00 5.13 C ATOM 419 C ARG A 26 1.593 -8.379 6.533 1.00 34.31 C ATOM 420 O ARG A 26 1.675 -9.572 6.826 1.00 51.13 O ATOM 421 CB ARG A 26 2.468 -6.920 8.366 1.00 63.41 C ATOM 422 CG ARG A 26 3.719 -6.357 9.022 1.00 71.02 C ATOM 423 CD ARG A 26 4.679 -7.462 9.434 1.00 35.11 C ATOM 424 NE ARG A 26 5.953 -6.932 9.908 1.00 44.31 N ATOM 425 CZ ARG A 26 6.934 -7.691 10.384 1.00 32.02 C ATOM 426 NH1 ARG A 26 6.787 -9.008 10.448 1.00 61.41 N ATOM 427 NH2 ARG A 26 8.066 -7.134 10.798 1.00 53.42 N ATOM 0 H ARG A 26 2.747 -5.352 6.479 1.00 74.52 H new ATOM 0 HA ARG A 26 3.652 -7.911 6.870 1.00 5.13 H new ATOM 0 HB2 ARG A 26 1.691 -6.156 8.369 1.00 63.41 H new ATOM 0 HB3 ARG A 26 2.098 -7.753 8.964 1.00 63.41 H new ATOM 0 HG2 ARG A 26 4.219 -5.678 8.331 1.00 71.02 H new ATOM 0 HG3 ARG A 26 3.439 -5.771 9.898 1.00 71.02 H new ATOM 0 HD2 ARG A 26 4.222 -8.064 10.219 1.00 35.11 H new ATOM 0 HD3 ARG A 26 4.855 -8.124 8.586 1.00 35.11 H new ATOM 0 HE ARG A 26 6.099 -5.923 9.872 1.00 44.31 H new ATOM 0 HH11 ARG A 26 5.919 -9.440 10.131 1.00 61.41 H new ATOM 0 HH12 ARG A 26 7.542 -9.588 10.814 1.00 61.41 H new ATOM 0 HH21 ARG A 26 8.183 -6.122 10.751 1.00 53.42 H new ATOM 0 HH22 ARG A 26 8.818 -7.718 11.163 1.00 53.42 H new ATOM 441 N ALA A 27 0.564 -7.868 5.863 1.00 44.53 N ATOM 442 CA ALA A 27 -0.550 -8.699 5.425 1.00 42.03 C ATOM 443 C ALA A 27 -0.251 -9.352 4.081 1.00 74.02 C ATOM 444 O ALA A 27 -1.154 -9.576 3.272 1.00 23.30 O ATOM 445 CB ALA A 27 -1.824 -7.870 5.340 1.00 50.41 C ATOM 0 H ALA A 27 0.480 -6.883 5.612 1.00 44.53 H new ATOM 0 HA ALA A 27 -0.693 -9.491 6.160 1.00 42.03 H new ATOM 0 HB1 ALA A 27 -2.649 -8.503 5.012 1.00 50.41 H new ATOM 0 HB2 ALA A 27 -2.054 -7.454 6.321 1.00 50.41 H new ATOM 0 HB3 ALA A 27 -1.683 -7.058 4.626 1.00 50.41 H new ATOM 451 N THR A 28 1.021 -9.657 3.846 1.00 33.10 N ATOM 452 CA THR A 28 1.440 -10.284 2.598 1.00 50.24 C ATOM 453 C THR A 28 0.676 -11.581 2.351 1.00 70.25 C ATOM 454 O THR A 28 0.556 -12.033 1.212 1.00 4.52 O ATOM 455 CB THR A 28 2.950 -10.584 2.598 1.00 62.14 C ATOM 456 OG1 THR A 28 3.693 -9.361 2.664 1.00 53.13 O ATOM 457 CG2 THR A 28 3.349 -11.358 1.351 1.00 53.23 C ATOM 0 H THR A 28 1.780 -9.480 4.504 1.00 33.10 H new ATOM 0 HA THR A 28 1.218 -9.576 1.799 1.00 50.24 H new ATOM 0 HB THR A 28 3.176 -11.194 3.473 1.00 62.14 H new ATOM 0 HG1 THR A 28 3.235 -8.732 3.259 1.00 53.13 H new ATOM 0 HG21 THR A 28 4.420 -11.558 1.374 1.00 53.23 H new ATOM 0 HG22 THR A 28 2.804 -12.302 1.319 1.00 53.23 H new ATOM 0 HG23 THR A 28 3.109 -10.770 0.465 1.00 53.23 H new ATOM 465 N GLN A 29 0.161 -12.172 3.423 1.00 52.33 N ATOM 466 CA GLN A 29 -0.592 -13.416 3.321 1.00 1.34 C ATOM 467 C GLN A 29 -1.924 -13.191 2.614 1.00 70.32 C ATOM 468 O GLN A 29 -2.606 -14.144 2.235 1.00 43.33 O ATOM 469 CB GLN A 29 -0.833 -14.006 4.712 1.00 32.02 C ATOM 470 CG GLN A 29 0.442 -14.220 5.512 1.00 71.22 C ATOM 471 CD GLN A 29 0.478 -15.568 6.204 1.00 43.42 C ATOM 472 OE1 GLN A 29 1.460 -16.304 6.105 1.00 42.21 O ATOM 473 NE2 GLN A 29 -0.597 -15.899 6.912 1.00 24.13 N ATOM 0 H GLN A 29 0.251 -11.810 4.372 1.00 52.33 H new ATOM 0 HA GLN A 29 -0.004 -14.119 2.732 1.00 1.34 H new ATOM 0 HB2 GLN A 29 -1.494 -13.343 5.269 1.00 32.02 H new ATOM 0 HB3 GLN A 29 -1.351 -14.959 4.608 1.00 32.02 H new ATOM 0 HG2 GLN A 29 1.302 -14.134 4.848 1.00 71.22 H new ATOM 0 HG3 GLN A 29 0.535 -13.431 6.258 1.00 71.22 H new ATOM 0 HE21 GLN A 29 -1.389 -15.258 6.967 1.00 24.13 H new ATOM 0 HE22 GLN A 29 -0.630 -16.794 7.401 1.00 24.13 H new ATOM 482 N ILE A 30 -2.288 -11.925 2.439 1.00 15.33 N ATOM 483 CA ILE A 30 -3.539 -11.575 1.776 1.00 11.04 C ATOM 484 C ILE A 30 -4.737 -12.145 2.527 1.00 61.04 C ATOM 485 O ILE A 30 -5.426 -13.048 2.053 1.00 14.25 O ATOM 486 CB ILE A 30 -3.567 -12.086 0.323 1.00 73.12 C ATOM 487 CG1 ILE A 30 -2.289 -11.676 -0.410 1.00 35.43 C ATOM 488 CG2 ILE A 30 -4.795 -11.553 -0.401 1.00 32.43 C ATOM 489 CD1 ILE A 30 -2.065 -10.181 -0.444 1.00 73.43 C ATOM 0 H ILE A 30 -1.735 -11.125 2.747 1.00 15.33 H new ATOM 0 HA ILE A 30 -3.601 -10.487 1.771 1.00 11.04 H new ATOM 0 HB ILE A 30 -3.621 -13.175 0.337 1.00 73.12 H new ATOM 0 HG12 ILE A 30 -1.435 -12.152 0.072 1.00 35.43 H new ATOM 0 HG13 ILE A 30 -2.329 -12.052 -1.432 1.00 35.43 H new ATOM 0 HG21 ILE A 30 -4.802 -11.922 -1.427 1.00 32.43 H new ATOM 0 HG22 ILE A 30 -5.695 -11.891 0.112 1.00 32.43 H new ATOM 0 HG23 ILE A 30 -4.769 -10.463 -0.408 1.00 32.43 H new ATOM 0 HD11 ILE A 30 -1.141 -9.964 -0.979 1.00 73.43 H new ATOM 0 HD12 ILE A 30 -2.900 -9.699 -0.952 1.00 73.43 H new ATOM 0 HD13 ILE A 30 -1.992 -9.801 0.575 1.00 73.43 H new ATOM 501 N PRO A 31 -4.995 -11.604 3.727 1.00 61.13 N ATOM 502 CA PRO A 31 -6.113 -12.041 4.569 1.00 0.24 C ATOM 503 C PRO A 31 -7.466 -11.642 3.990 1.00 62.41 C ATOM 504 O PRO A 31 -7.543 -11.089 2.893 1.00 30.35 O ATOM 505 CB PRO A 31 -5.863 -11.316 5.894 1.00 5.30 C ATOM 506 CG PRO A 31 -5.067 -10.113 5.523 1.00 2.23 C ATOM 507 CD PRO A 31 -4.215 -10.524 4.355 1.00 20.22 C ATOM 0 HA PRO A 31 -6.153 -13.126 4.662 1.00 0.24 H new ATOM 0 HB2 PRO A 31 -6.800 -11.037 6.376 1.00 5.30 H new ATOM 0 HB3 PRO A 31 -5.320 -11.949 6.595 1.00 5.30 H new ATOM 0 HG2 PRO A 31 -5.719 -9.281 5.257 1.00 2.23 H new ATOM 0 HG3 PRO A 31 -4.450 -9.780 6.358 1.00 2.23 H new ATOM 0 HD2 PRO A 31 -4.050 -9.695 3.667 1.00 20.22 H new ATOM 0 HD3 PRO A 31 -3.233 -10.872 4.676 1.00 20.22 H new ATOM 515 N SER A 32 -8.529 -11.925 4.735 1.00 61.34 N ATOM 516 CA SER A 32 -9.880 -11.597 4.293 1.00 13.53 C ATOM 517 C SER A 32 -10.360 -10.298 4.932 1.00 73.55 C ATOM 518 O SER A 32 -11.561 -10.086 5.106 1.00 4.51 O ATOM 519 CB SER A 32 -10.842 -12.735 4.639 1.00 51.14 C ATOM 520 OG SER A 32 -10.431 -13.951 4.038 1.00 51.30 O ATOM 0 H SER A 32 -8.482 -12.380 5.647 1.00 61.34 H new ATOM 0 HA SER A 32 -9.860 -11.463 3.211 1.00 13.53 H new ATOM 0 HB2 SER A 32 -10.890 -12.858 5.721 1.00 51.14 H new ATOM 0 HB3 SER A 32 -11.847 -12.481 4.302 1.00 51.14 H new ATOM 0 HG SER A 32 -11.061 -14.663 4.276 1.00 51.30 H new ATOM 526 N TYR A 33 -9.415 -9.431 5.277 1.00 70.00 N ATOM 527 CA TYR A 33 -9.741 -8.152 5.898 1.00 2.10 C ATOM 528 C TYR A 33 -10.519 -7.261 4.935 1.00 65.41 C ATOM 529 O TYR A 33 -11.009 -7.720 3.902 1.00 43.22 O ATOM 530 CB TYR A 33 -8.464 -7.441 6.350 1.00 13.24 C ATOM 531 CG TYR A 33 -7.783 -6.661 5.249 1.00 34.42 C ATOM 532 CD1 TYR A 33 -7.589 -7.220 3.992 1.00 34.34 C ATOM 533 CD2 TYR A 33 -7.333 -5.364 5.465 1.00 31.23 C ATOM 534 CE1 TYR A 33 -6.967 -6.511 2.982 1.00 2.41 C ATOM 535 CE2 TYR A 33 -6.710 -4.647 4.461 1.00 55.24 C ATOM 536 CZ TYR A 33 -6.529 -5.226 3.222 1.00 41.14 C ATOM 537 OH TYR A 33 -5.910 -4.516 2.219 1.00 23.21 O ATOM 0 H TYR A 33 -8.417 -9.590 5.137 1.00 70.00 H new ATOM 0 HA TYR A 33 -10.367 -8.349 6.768 1.00 2.10 H new ATOM 0 HB2 TYR A 33 -8.706 -6.763 7.168 1.00 13.24 H new ATOM 0 HB3 TYR A 33 -7.767 -8.180 6.745 1.00 13.24 H new ATOM 0 HD1 TYR A 33 -7.930 -8.227 3.801 1.00 34.34 H new ATOM 0 HD2 TYR A 33 -7.473 -4.908 6.434 1.00 31.23 H new ATOM 0 HE1 TYR A 33 -6.825 -6.961 2.010 1.00 2.41 H new ATOM 0 HE2 TYR A 33 -6.367 -3.640 4.645 1.00 55.24 H new ATOM 0 HH TYR A 33 -4.998 -4.286 2.495 1.00 23.21 H new ATOM 547 N LYS A 34 -10.627 -5.982 5.280 1.00 11.04 N ATOM 548 CA LYS A 34 -11.343 -5.023 4.447 1.00 73.13 C ATOM 549 C LYS A 34 -10.369 -4.144 3.669 1.00 42.32 C ATOM 550 O LYS A 34 -9.854 -3.155 4.193 1.00 54.22 O ATOM 551 CB LYS A 34 -12.258 -4.149 5.310 1.00 1.45 C ATOM 552 CG LYS A 34 -11.829 -4.073 6.765 1.00 1.43 C ATOM 553 CD LYS A 34 -10.524 -3.311 6.923 1.00 20.43 C ATOM 554 CE LYS A 34 -10.113 -3.206 8.383 1.00 41.20 C ATOM 555 NZ LYS A 34 -11.073 -2.385 9.172 1.00 32.02 N ATOM 0 H LYS A 34 -10.228 -5.586 6.131 1.00 11.04 H new ATOM 0 HA LYS A 34 -11.950 -5.581 3.734 1.00 73.13 H new ATOM 0 HB2 LYS A 34 -12.283 -3.142 4.894 1.00 1.45 H new ATOM 0 HB3 LYS A 34 -13.274 -4.540 5.259 1.00 1.45 H new ATOM 0 HG2 LYS A 34 -12.609 -3.586 7.350 1.00 1.43 H new ATOM 0 HG3 LYS A 34 -11.714 -5.081 7.164 1.00 1.43 H new ATOM 0 HD2 LYS A 34 -9.738 -3.812 6.358 1.00 20.43 H new ATOM 0 HD3 LYS A 34 -10.632 -2.312 6.502 1.00 20.43 H new ATOM 0 HE2 LYS A 34 -10.049 -4.205 8.815 1.00 41.20 H new ATOM 0 HE3 LYS A 34 -9.118 -2.765 8.449 1.00 41.20 H new ATOM 0 HZ1 LYS A 34 -10.661 -2.167 10.102 1.00 32.02 H new ATOM 0 HZ2 LYS A 34 -11.271 -1.499 8.665 1.00 32.02 H new ATOM 0 HZ3 LYS A 34 -11.958 -2.915 9.301 1.00 32.02 H new ATOM 569 N LYS A 35 -10.120 -4.509 2.417 1.00 72.40 N ATOM 570 CA LYS A 35 -9.209 -3.753 1.566 1.00 74.41 C ATOM 571 C LYS A 35 -9.717 -2.330 1.355 1.00 24.42 C ATOM 572 O LYS A 35 -8.945 -1.371 1.408 1.00 73.13 O ATOM 573 CB LYS A 35 -9.043 -4.451 0.214 1.00 54.31 C ATOM 574 CG LYS A 35 -7.662 -4.281 -0.394 1.00 61.42 C ATOM 575 CD LYS A 35 -7.260 -2.817 -0.463 1.00 73.11 C ATOM 576 CE LYS A 35 -6.276 -2.563 -1.595 1.00 1.00 C ATOM 577 NZ LYS A 35 -6.929 -2.651 -2.930 1.00 14.32 N ATOM 0 H LYS A 35 -10.537 -5.325 1.968 1.00 72.40 H new ATOM 0 HA LYS A 35 -8.241 -3.705 2.065 1.00 74.41 H new ATOM 0 HB2 LYS A 35 -9.248 -5.514 0.336 1.00 54.31 H new ATOM 0 HB3 LYS A 35 -9.787 -4.061 -0.480 1.00 54.31 H new ATOM 0 HG2 LYS A 35 -6.932 -4.832 0.199 1.00 61.42 H new ATOM 0 HG3 LYS A 35 -7.649 -4.711 -1.396 1.00 61.42 H new ATOM 0 HD2 LYS A 35 -8.148 -2.201 -0.606 1.00 73.11 H new ATOM 0 HD3 LYS A 35 -6.812 -2.516 0.484 1.00 73.11 H new ATOM 0 HE2 LYS A 35 -5.830 -1.576 -1.474 1.00 1.00 H new ATOM 0 HE3 LYS A 35 -5.464 -3.288 -1.540 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 -6.338 -2.171 -3.638 1.00 14.32 H new ATOM 0 HZ2 LYS A 35 -7.044 -3.650 -3.195 1.00 14.32 H new ATOM 0 HZ3 LYS A 35 -7.862 -2.194 -2.891 1.00 14.32 H new ATOM 591 N LEU A 36 -11.017 -2.199 1.119 1.00 43.13 N ATOM 592 CA LEU A 36 -11.628 -0.893 0.903 1.00 64.45 C ATOM 593 C LEU A 36 -11.296 0.061 2.048 1.00 15.33 C ATOM 594 O LEU A 36 -10.507 0.990 1.885 1.00 72.02 O ATOM 595 CB LEU A 36 -13.145 -1.033 0.765 1.00 72.33 C ATOM 596 CG LEU A 36 -13.667 -1.321 -0.644 1.00 3.14 C ATOM 597 CD1 LEU A 36 -13.470 -0.112 -1.544 1.00 42.25 C ATOM 598 CD2 LEU A 36 -12.974 -2.542 -1.229 1.00 12.23 C ATOM 0 H LEU A 36 -11.669 -2.982 1.072 1.00 43.13 H new ATOM 0 HA LEU A 36 -11.222 -0.479 -0.020 1.00 64.45 H new ATOM 0 HB2 LEU A 36 -13.477 -1.834 1.425 1.00 72.33 H new ATOM 0 HB3 LEU A 36 -13.609 -0.113 1.122 1.00 72.33 H new ATOM 0 HG LEU A 36 -14.735 -1.529 -0.580 1.00 3.14 H new ATOM 0 HD11 LEU A 36 -13.847 -0.336 -2.542 1.00 42.25 H new ATOM 0 HD12 LEU A 36 -14.013 0.739 -1.133 1.00 42.25 H new ATOM 0 HD13 LEU A 36 -12.409 0.129 -1.603 1.00 42.25 H new ATOM 0 HD21 LEU A 36 -13.357 -2.732 -2.231 1.00 12.23 H new ATOM 0 HD22 LEU A 36 -11.900 -2.362 -1.279 1.00 12.23 H new ATOM 0 HD23 LEU A 36 -13.167 -3.408 -0.596 1.00 12.23 H new ATOM 610 N ILE A 37 -11.904 -0.180 3.205 1.00 33.43 N ATOM 611 CA ILE A 37 -11.670 0.653 4.377 1.00 51.03 C ATOM 612 C ILE A 37 -10.181 0.759 4.690 1.00 35.20 C ATOM 613 O ILE A 37 -9.465 -0.243 4.694 1.00 52.11 O ATOM 614 CB ILE A 37 -12.405 0.104 5.615 1.00 30.33 C ATOM 615 CG1 ILE A 37 -13.909 0.016 5.344 1.00 24.42 C ATOM 616 CG2 ILE A 37 -12.129 0.982 6.827 1.00 31.13 C ATOM 617 CD1 ILE A 37 -14.544 1.351 5.025 1.00 14.21 C ATOM 0 H ILE A 37 -12.562 -0.945 3.355 1.00 33.43 H new ATOM 0 HA ILE A 37 -12.060 1.643 4.142 1.00 51.03 H new ATOM 0 HB ILE A 37 -12.034 -0.899 5.826 1.00 30.33 H new ATOM 0 HG12 ILE A 37 -14.081 -0.667 4.512 1.00 24.42 H new ATOM 0 HG13 ILE A 37 -14.403 -0.413 6.216 1.00 24.42 H new ATOM 0 HG21 ILE A 37 -12.655 0.582 7.694 1.00 31.13 H new ATOM 0 HG22 ILE A 37 -11.058 0.998 7.028 1.00 31.13 H new ATOM 0 HG23 ILE A 37 -12.476 1.996 6.628 1.00 31.13 H new ATOM 0 HD11 ILE A 37 -15.610 1.213 4.844 1.00 14.21 H new ATOM 0 HD12 ILE A 37 -14.404 2.031 5.865 1.00 14.21 H new ATOM 0 HD13 ILE A 37 -14.077 1.773 4.135 1.00 14.21 H new ATOM 629 N MET A 38 -9.721 1.978 4.950 1.00 42.14 N ATOM 630 CA MET A 38 -8.317 2.213 5.267 1.00 72.42 C ATOM 631 C MET A 38 -8.064 2.060 6.763 1.00 44.01 C ATOM 632 O MET A 38 -7.190 1.300 7.180 1.00 63.41 O ATOM 633 CB MET A 38 -7.896 3.611 4.807 1.00 54.42 C ATOM 634 CG MET A 38 -6.390 3.795 4.726 1.00 30.01 C ATOM 635 SD MET A 38 -5.920 5.467 4.239 1.00 10.35 S ATOM 636 CE MET A 38 -4.355 5.154 3.426 1.00 64.23 C ATOM 0 H MET A 38 -10.299 2.818 4.948 1.00 42.14 H new ATOM 0 HA MET A 38 -7.721 1.469 4.738 1.00 72.42 H new ATOM 0 HB2 MET A 38 -8.331 3.809 3.827 1.00 54.42 H new ATOM 0 HB3 MET A 38 -8.308 4.350 5.494 1.00 54.42 H new ATOM 0 HG2 MET A 38 -5.947 3.565 5.695 1.00 30.01 H new ATOM 0 HG3 MET A 38 -5.979 3.083 4.010 1.00 30.01 H new ATOM 0 HE1 MET A 38 -3.597 5.830 3.822 1.00 64.23 H new ATOM 0 HE2 MET A 38 -4.051 4.123 3.606 1.00 64.23 H new ATOM 0 HE3 MET A 38 -4.463 5.318 2.354 1.00 64.23 H new ATOM 646 N TYR A 39 -8.834 2.787 7.566 1.00 0.11 N ATOM 647 CA TYR A 39 -8.691 2.734 9.016 1.00 14.25 C ATOM 648 C TYR A 39 -9.393 1.506 9.589 1.00 73.24 C ATOM 649 O TYR A 39 -8.898 0.872 10.518 1.00 22.33 O ATOM 650 CB TYR A 39 -9.258 4.003 9.653 1.00 11.11 C ATOM 651 CG TYR A 39 -8.701 5.278 9.061 1.00 52.04 C ATOM 652 CD1 TYR A 39 -7.455 5.759 9.445 1.00 72.33 C ATOM 653 CD2 TYR A 39 -9.420 6.002 8.117 1.00 0.21 C ATOM 654 CE1 TYR A 39 -6.943 6.924 8.908 1.00 73.41 C ATOM 655 CE2 TYR A 39 -8.915 7.167 7.574 1.00 51.34 C ATOM 656 CZ TYR A 39 -7.676 7.625 7.973 1.00 35.14 C ATOM 657 OH TYR A 39 -7.169 8.784 7.433 1.00 11.41 O ATOM 658 OXT TYR A 39 -10.705 1.067 9.010 1.00 37.39 O ATOM 0 H TYR A 39 -9.563 3.420 7.237 1.00 0.11 H new ATOM 0 HA TYR A 39 -7.628 2.663 9.248 1.00 14.25 H new ATOM 0 HB2 TYR A 39 -10.342 4.003 9.540 1.00 11.11 H new ATOM 0 HB3 TYR A 39 -9.049 3.987 10.723 1.00 11.11 H new ATOM 0 HD1 TYR A 39 -6.877 5.213 10.176 1.00 72.33 H new ATOM 0 HD2 TYR A 39 -10.390 5.647 7.803 1.00 0.21 H new ATOM 0 HE1 TYR A 39 -5.973 7.284 9.219 1.00 73.41 H new ATOM 0 HE2 TYR A 39 -9.487 7.717 6.841 1.00 51.34 H new ATOM 0 HH TYR A 39 -7.810 9.153 6.790 1.00 11.41 H new TER 668 TYR A 39